USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 362 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 3 LYS NZ :NH3+ -124:sc= 0.812 (180deg=0) USER MOD Set 1.2: A 7 ASN : amide:sc= 1.06 K(o=1.9,f=-0.87) USER MOD Set 2.1: A 2 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Set 2.2: A 4 MET CE :methyl -164:sc= 0 (180deg=-0.1) USER MOD Single : A 1 VAL N :NH3+ -166:sc= -0.0248 (180deg=-0.254) USER MOD Single : A 6 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0295) USER MOD Single : A 8 GLN : amide:sc= 0.408 K(o=0.41,f=-4.3!) USER MOD Single : A 14 ASN : amide:sc= 0.882 K(o=0.88,f=-3.3!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -0.224 X(o=-0.22,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -178:sc= 1.1 (180deg=1.09) USER MOD Single : A 35 HIS : no HD1:sc= -0.0863 X(o=-0.086,f=-0.56) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0.027 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 172:sc=-0.000229 (180deg=-0.0718) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 17.976 17.999 26.470 1.00 0.00 N ATOM 2 CA VAL A 1 19.395 18.300 26.178 1.00 0.00 C ATOM 3 C VAL A 1 20.124 18.571 27.480 1.00 0.00 C ATOM 4 O VAL A 1 19.859 19.575 28.143 1.00 0.00 O ATOM 5 CB VAL A 1 19.578 19.467 25.187 1.00 0.00 C ATOM 6 CG1 VAL A 1 21.058 19.673 24.829 1.00 0.00 C ATOM 7 CG2 VAL A 1 18.826 19.213 23.875 1.00 0.00 C ATOM 0 H1 VAL A 1 17.528 17.585 25.627 1.00 0.00 H new ATOM 0 H2 VAL A 1 17.920 17.324 27.259 1.00 0.00 H new ATOM 0 H3 VAL A 1 17.481 18.876 26.729 1.00 0.00 H new ATOM 0 HA VAL A 1 19.824 17.427 25.686 1.00 0.00 H new ATOM 0 HB VAL A 1 19.181 20.351 25.687 1.00 0.00 H new ATOM 0 HG11 VAL A 1 21.151 20.503 24.129 1.00 0.00 H new ATOM 0 HG12 VAL A 1 21.623 19.896 25.734 1.00 0.00 H new ATOM 0 HG13 VAL A 1 21.451 18.766 24.370 1.00 0.00 H new ATOM 0 HG21 VAL A 1 18.977 20.056 23.200 1.00 0.00 H new ATOM 0 HG22 VAL A 1 19.204 18.303 23.409 1.00 0.00 H new ATOM 0 HG23 VAL A 1 17.762 19.100 24.082 1.00 0.00 H new ATOM 19 N HIS A 2 21.031 17.675 27.862 1.00 0.00 N ATOM 20 CA HIS A 2 21.774 17.709 29.125 1.00 0.00 C ATOM 21 C HIS A 2 22.837 18.820 29.159 1.00 0.00 C ATOM 22 O HIS A 2 23.283 19.317 28.118 1.00 0.00 O ATOM 23 CB HIS A 2 22.405 16.333 29.370 1.00 0.00 C ATOM 24 CG HIS A 2 21.421 15.193 29.492 1.00 0.00 C ATOM 25 ND1 HIS A 2 20.268 15.185 30.285 1.00 0.00 N ATOM 26 CD2 HIS A 2 21.550 13.979 28.890 1.00 0.00 C ATOM 27 CE1 HIS A 2 19.753 13.950 30.164 1.00 0.00 C ATOM 28 NE2 HIS A 2 20.490 13.215 29.322 1.00 0.00 N ATOM 0 H HIS A 2 21.280 16.875 27.281 1.00 0.00 H new ATOM 0 HA HIS A 2 21.072 17.942 29.926 1.00 0.00 H new ATOM 0 HB2 HIS A 2 23.092 16.114 28.553 1.00 0.00 H new ATOM 0 HB3 HIS A 2 22.999 16.380 30.283 1.00 0.00 H new ATOM 0 HD2 HIS A 2 22.330 13.675 28.208 1.00 0.00 H new ATOM 0 HE1 HIS A 2 18.868 13.599 30.675 1.00 0.00 H new ATOM 0 HE2 HIS A 2 20.298 12.252 29.047 1.00 0.00 H new ATOM 36 N LYS A 3 23.300 19.200 30.358 1.00 0.00 N ATOM 37 CA LYS A 3 24.291 20.272 30.578 1.00 0.00 C ATOM 38 C LYS A 3 25.729 19.798 30.272 1.00 0.00 C ATOM 39 O LYS A 3 26.631 19.949 31.097 1.00 0.00 O ATOM 40 CB LYS A 3 24.160 20.885 31.992 1.00 0.00 C ATOM 41 CG LYS A 3 22.756 21.230 32.521 1.00 0.00 C ATOM 42 CD LYS A 3 21.944 22.138 31.594 1.00 0.00 C ATOM 43 CE LYS A 3 20.708 22.675 32.319 1.00 0.00 C ATOM 44 NZ LYS A 3 19.753 23.303 31.379 1.00 0.00 N1+ ATOM 0 H LYS A 3 22.990 18.762 31.226 1.00 0.00 H new ATOM 0 HA LYS A 3 24.072 21.069 29.868 1.00 0.00 H new ATOM 0 HB2 LYS A 3 24.617 20.191 32.697 1.00 0.00 H new ATOM 0 HB3 LYS A 3 24.755 21.798 32.013 1.00 0.00 H new ATOM 0 HG2 LYS A 3 22.203 20.305 32.682 1.00 0.00 H new ATOM 0 HG3 LYS A 3 22.855 21.715 33.492 1.00 0.00 H new ATOM 0 HD2 LYS A 3 22.563 22.968 31.254 1.00 0.00 H new ATOM 0 HD3 LYS A 3 21.640 21.583 30.706 1.00 0.00 H new ATOM 0 HE2 LYS A 3 20.215 21.861 32.849 1.00 0.00 H new ATOM 0 HE3 LYS A 3 21.014 23.405 33.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 19.564 24.281 31.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 20.159 23.306 30.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 18.864 22.764 31.376 1.00 0.00 H new ATOM 58 N MET A 4 25.931 19.198 29.095 1.00 0.00 N ATOM 59 CA MET A 4 27.128 18.476 28.660 1.00 0.00 C ATOM 60 C MET A 4 27.736 19.241 27.484 1.00 0.00 C ATOM 61 O MET A 4 27.629 18.839 26.326 1.00 0.00 O ATOM 62 CB MET A 4 26.764 17.024 28.293 1.00 0.00 C ATOM 63 CG MET A 4 26.126 16.263 29.457 1.00 0.00 C ATOM 64 SD MET A 4 25.844 14.512 29.098 1.00 0.00 S ATOM 65 CE MET A 4 25.036 13.946 30.603 1.00 0.00 C ATOM 0 H MET A 4 25.212 19.205 28.372 1.00 0.00 H new ATOM 0 HA MET A 4 27.867 18.418 29.459 1.00 0.00 H new ATOM 0 HB2 MET A 4 26.077 17.029 27.447 1.00 0.00 H new ATOM 0 HB3 MET A 4 27.663 16.499 27.970 1.00 0.00 H new ATOM 0 HG2 MET A 4 26.768 16.348 30.333 1.00 0.00 H new ATOM 0 HG3 MET A 4 25.176 16.732 29.712 1.00 0.00 H new ATOM 0 HE1 MET A 4 25.062 12.857 30.643 1.00 0.00 H new ATOM 0 HE2 MET A 4 25.556 14.353 31.470 1.00 0.00 H new ATOM 0 HE3 MET A 4 24.000 14.284 30.609 1.00 0.00 H new ATOM 75 N ALA A 5 28.261 20.425 27.787 1.00 0.00 N ATOM 76 CA ALA A 5 28.672 21.473 26.852 1.00 0.00 C ATOM 77 C ALA A 5 27.529 22.078 26.000 1.00 0.00 C ATOM 78 O ALA A 5 27.636 23.226 25.564 1.00 0.00 O ATOM 79 CB ALA A 5 29.885 21.018 26.032 1.00 0.00 C ATOM 0 H ALA A 5 28.422 20.698 28.757 1.00 0.00 H new ATOM 0 HA ALA A 5 28.983 22.322 27.461 1.00 0.00 H new ATOM 0 HB1 ALA A 5 30.176 21.810 25.342 1.00 0.00 H new ATOM 0 HB2 ALA A 5 30.716 20.797 26.703 1.00 0.00 H new ATOM 0 HB3 ALA A 5 29.627 20.122 25.467 1.00 0.00 H new ATOM 85 N LYS A 6 26.375 21.405 25.836 1.00 0.00 N ATOM 86 CA LYS A 6 25.308 21.755 24.875 1.00 0.00 C ATOM 87 C LYS A 6 24.271 22.708 25.455 1.00 0.00 C ATOM 88 O LYS A 6 23.233 22.962 24.839 1.00 0.00 O ATOM 89 CB LYS A 6 24.665 20.500 24.281 1.00 0.00 C ATOM 90 CG LYS A 6 25.631 19.732 23.368 1.00 0.00 C ATOM 91 CD LYS A 6 24.832 18.857 22.390 1.00 0.00 C ATOM 92 CE LYS A 6 25.743 17.957 21.565 1.00 0.00 C ATOM 93 NZ LYS A 6 26.260 16.842 22.383 1.00 0.00 N1+ ATOM 0 H LYS A 6 26.151 20.576 26.386 1.00 0.00 H new ATOM 0 HA LYS A 6 25.787 22.300 24.062 1.00 0.00 H new ATOM 0 HB2 LYS A 6 24.333 19.847 25.088 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.778 20.782 23.714 1.00 0.00 H new ATOM 0 HG2 LYS A 6 26.259 20.431 22.816 1.00 0.00 H new ATOM 0 HG3 LYS A 6 26.297 19.111 23.967 1.00 0.00 H new ATOM 0 HD2 LYS A 6 24.122 18.245 22.946 1.00 0.00 H new ATOM 0 HD3 LYS A 6 24.250 19.494 21.724 1.00 0.00 H new ATOM 0 HE2 LYS A 6 25.194 17.562 20.710 1.00 0.00 H new ATOM 0 HE3 LYS A 6 26.575 18.539 21.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 26.780 16.178 21.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 26.898 17.215 23.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 25.466 16.347 22.837 1.00 0.00 H new ATOM 107 N ASN A 7 24.561 23.225 26.648 1.00 0.00 N ATOM 108 CA ASN A 7 23.811 24.287 27.310 1.00 0.00 C ATOM 109 C ASN A 7 24.697 25.517 27.604 1.00 0.00 C ATOM 110 O ASN A 7 24.192 26.586 27.952 1.00 0.00 O ATOM 111 CB ASN A 7 23.147 23.735 28.575 1.00 0.00 C ATOM 112 CG ASN A 7 21.868 22.953 28.320 1.00 0.00 C ATOM 113 OD1 ASN A 7 20.774 23.390 28.625 1.00 0.00 O ATOM 114 ND2 ASN A 7 21.912 21.743 27.830 1.00 0.00 N ATOM 0 H ASN A 7 25.356 22.902 27.200 1.00 0.00 H new ATOM 0 HA ASN A 7 23.028 24.636 26.637 1.00 0.00 H new ATOM 0 HB2 ASN A 7 23.857 23.089 29.092 1.00 0.00 H new ATOM 0 HB3 ASN A 7 22.924 24.565 29.246 1.00 0.00 H new ATOM 0 HD21 ASN A 7 21.052 21.207 27.717 1.00 0.00 H new ATOM 0 HD22 ASN A 7 22.807 21.334 27.560 1.00 0.00 H new ATOM 121 N GLN A 8 26.019 25.376 27.453 1.00 0.00 N ATOM 122 CA GLN A 8 27.027 26.425 27.600 1.00 0.00 C ATOM 123 C GLN A 8 27.749 26.674 26.268 1.00 0.00 C ATOM 124 O GLN A 8 28.969 26.798 26.221 1.00 0.00 O ATOM 125 CB GLN A 8 27.990 26.136 28.748 1.00 0.00 C ATOM 126 CG GLN A 8 28.598 24.728 28.695 1.00 0.00 C ATOM 127 CD GLN A 8 27.699 23.802 29.475 1.00 0.00 C ATOM 128 OE1 GLN A 8 26.925 23.006 28.948 1.00 0.00 O ATOM 129 NE2 GLN A 8 27.709 24.012 30.762 1.00 0.00 N ATOM 0 H GLN A 8 26.434 24.476 27.212 1.00 0.00 H new ATOM 0 HA GLN A 8 26.516 27.350 27.868 1.00 0.00 H new ATOM 0 HB2 GLN A 8 28.794 26.872 28.731 1.00 0.00 H new ATOM 0 HB3 GLN A 8 27.463 26.261 29.694 1.00 0.00 H new ATOM 0 HG2 GLN A 8 28.689 24.391 27.662 1.00 0.00 H new ATOM 0 HG3 GLN A 8 29.602 24.730 29.119 1.00 0.00 H new ATOM 0 HE21 GLN A 8 28.366 24.681 31.165 1.00 0.00 H new ATOM 0 HE22 GLN A 8 27.060 23.508 31.366 1.00 0.00 H new ATOM 138 N PHE A 9 26.992 26.735 25.170 1.00 0.00 N ATOM 139 CA PHE A 9 27.495 27.172 23.850 1.00 0.00 C ATOM 140 C PHE A 9 28.619 26.307 23.259 1.00 0.00 C ATOM 141 O PHE A 9 29.310 26.746 22.339 1.00 0.00 O ATOM 142 CB PHE A 9 27.930 28.644 23.932 1.00 0.00 C ATOM 143 CG PHE A 9 26.892 29.551 24.567 1.00 0.00 C ATOM 144 CD1 PHE A 9 25.889 30.132 23.772 1.00 0.00 C ATOM 145 CD2 PHE A 9 26.895 29.774 25.957 1.00 0.00 C ATOM 146 CE1 PHE A 9 24.907 30.942 24.363 1.00 0.00 C ATOM 147 CE2 PHE A 9 25.915 30.589 26.547 1.00 0.00 C ATOM 148 CZ PHE A 9 24.930 31.181 25.745 1.00 0.00 C ATOM 0 H PHE A 9 26.004 26.482 25.164 1.00 0.00 H new ATOM 0 HA PHE A 9 26.663 27.050 23.157 1.00 0.00 H new ATOM 0 HB2 PHE A 9 28.856 28.709 24.504 1.00 0.00 H new ATOM 0 HB3 PHE A 9 28.150 29.005 22.927 1.00 0.00 H new ATOM 0 HD1 PHE A 9 25.874 29.955 22.707 1.00 0.00 H new ATOM 0 HD2 PHE A 9 27.655 29.316 26.573 1.00 0.00 H new ATOM 0 HE1 PHE A 9 24.132 31.382 23.753 1.00 0.00 H new ATOM 0 HE2 PHE A 9 25.921 30.759 27.614 1.00 0.00 H new ATOM 0 HZ PHE A 9 24.186 31.823 26.193 1.00 0.00 H new ATOM 158 N GLY A 10 28.818 25.094 23.782 1.00 0.00 N ATOM 159 CA GLY A 10 29.946 24.221 23.452 1.00 0.00 C ATOM 160 C GLY A 10 31.310 24.670 23.999 1.00 0.00 C ATOM 161 O GLY A 10 32.320 24.284 23.409 1.00 0.00 O ATOM 0 H GLY A 10 28.182 24.682 24.465 1.00 0.00 H new ATOM 0 HA2 GLY A 10 29.733 23.222 23.831 1.00 0.00 H new ATOM 0 HA3 GLY A 10 30.017 24.142 22.367 1.00 0.00 H new ATOM 165 N CYS A 11 31.365 25.459 25.084 1.00 0.00 N ATOM 166 CA CYS A 11 32.591 25.934 25.743 1.00 0.00 C ATOM 167 C CYS A 11 32.607 25.649 27.255 1.00 0.00 C ATOM 168 O CYS A 11 31.573 25.721 27.917 1.00 0.00 O ATOM 169 CB CYS A 11 32.821 27.404 25.430 1.00 0.00 C ATOM 170 SG CYS A 11 31.645 28.550 26.151 1.00 0.00 S ATOM 0 H CYS A 11 30.520 25.797 25.545 1.00 0.00 H new ATOM 0 HA CYS A 11 33.426 25.364 25.335 1.00 0.00 H new ATOM 0 HB2 CYS A 11 33.820 27.676 25.770 1.00 0.00 H new ATOM 0 HB3 CYS A 11 32.807 27.532 24.348 1.00 0.00 H new ATOM 175 N PHE A 12 33.777 25.304 27.809 1.00 0.00 N ATOM 176 CA PHE A 12 33.943 25.039 29.249 1.00 0.00 C ATOM 177 C PHE A 12 35.409 25.102 29.725 1.00 0.00 C ATOM 178 O PHE A 12 36.330 25.149 28.906 1.00 0.00 O ATOM 179 CB PHE A 12 33.337 23.673 29.626 1.00 0.00 C ATOM 180 CG PHE A 12 34.188 22.456 29.297 1.00 0.00 C ATOM 181 CD1 PHE A 12 34.696 21.664 30.344 1.00 0.00 C ATOM 182 CD2 PHE A 12 34.482 22.111 27.963 1.00 0.00 C ATOM 183 CE1 PHE A 12 35.492 20.541 30.065 1.00 0.00 C ATOM 184 CE2 PHE A 12 35.278 20.983 27.684 1.00 0.00 C ATOM 185 CZ PHE A 12 35.785 20.199 28.735 1.00 0.00 C ATOM 0 H PHE A 12 34.638 25.200 27.272 1.00 0.00 H new ATOM 0 HA PHE A 12 33.408 25.840 29.759 1.00 0.00 H new ATOM 0 HB2 PHE A 12 33.133 23.671 30.697 1.00 0.00 H new ATOM 0 HB3 PHE A 12 32.378 23.570 29.118 1.00 0.00 H new ATOM 0 HD1 PHE A 12 34.472 21.922 31.369 1.00 0.00 H new ATOM 0 HD2 PHE A 12 34.096 22.712 27.153 1.00 0.00 H new ATOM 0 HE1 PHE A 12 35.879 19.940 30.874 1.00 0.00 H new ATOM 0 HE2 PHE A 12 35.499 20.720 26.660 1.00 0.00 H new ATOM 0 HZ PHE A 12 36.398 19.336 28.520 1.00 0.00 H new ATOM 195 N ALA A 13 35.626 25.050 31.047 1.00 0.00 N ATOM 196 CA ALA A 13 36.934 25.071 31.720 1.00 0.00 C ATOM 197 C ALA A 13 37.815 26.288 31.374 1.00 0.00 C ATOM 198 O ALA A 13 39.046 26.192 31.307 1.00 0.00 O ATOM 199 CB ALA A 13 37.620 23.710 31.575 1.00 0.00 C ATOM 0 H ALA A 13 34.854 24.989 31.711 1.00 0.00 H new ATOM 0 HA ALA A 13 36.755 25.227 32.784 1.00 0.00 H new ATOM 0 HB1 ALA A 13 38.588 23.735 32.076 1.00 0.00 H new ATOM 0 HB2 ALA A 13 36.997 22.938 32.027 1.00 0.00 H new ATOM 0 HB3 ALA A 13 37.765 23.486 30.518 1.00 0.00 H new ATOM 205 N ASN A 14 37.160 27.433 31.148 1.00 0.00 N ATOM 206 CA ASN A 14 37.751 28.674 30.643 1.00 0.00 C ATOM 207 C ASN A 14 38.466 28.477 29.286 1.00 0.00 C ATOM 208 O ASN A 14 39.628 28.866 29.138 1.00 0.00 O ATOM 209 CB ASN A 14 38.615 29.349 31.736 1.00 0.00 C ATOM 210 CG ASN A 14 37.871 29.683 32.995 1.00 0.00 C ATOM 211 OD1 ASN A 14 37.112 30.636 33.082 1.00 0.00 O ATOM 212 ND2 ASN A 14 38.091 28.906 34.021 1.00 0.00 N ATOM 0 H ASN A 14 36.159 27.522 31.321 1.00 0.00 H new ATOM 0 HA ASN A 14 36.948 29.376 30.417 1.00 0.00 H new ATOM 0 HB2 ASN A 14 39.446 28.689 31.984 1.00 0.00 H new ATOM 0 HB3 ASN A 14 39.045 30.264 31.329 1.00 0.00 H new ATOM 0 HD21 ASN A 14 37.626 29.091 34.910 1.00 0.00 H new ATOM 0 HD22 ASN A 14 38.727 28.114 33.934 1.00 0.00 H new ATOM 219 N VAL A 15 37.807 27.844 28.301 1.00 0.00 N ATOM 220 CA VAL A 15 38.334 27.633 26.945 1.00 0.00 C ATOM 221 C VAL A 15 37.205 27.797 25.918 1.00 0.00 C ATOM 222 O VAL A 15 36.072 27.390 26.173 1.00 0.00 O ATOM 223 CB VAL A 15 38.971 26.236 26.792 1.00 0.00 C ATOM 224 CG1 VAL A 15 39.929 26.237 25.596 1.00 0.00 C ATOM 225 CG2 VAL A 15 39.805 25.761 27.992 1.00 0.00 C ATOM 0 H VAL A 15 36.872 27.457 28.430 1.00 0.00 H new ATOM 0 HA VAL A 15 39.109 28.379 26.769 1.00 0.00 H new ATOM 0 HB VAL A 15 38.120 25.564 26.680 1.00 0.00 H new ATOM 0 HG11 VAL A 15 40.378 25.250 25.489 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.378 26.485 24.689 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.713 26.977 25.758 1.00 0.00 H new ATOM 0 HG21 VAL A 15 40.208 24.770 27.785 1.00 0.00 H new ATOM 0 HG22 VAL A 15 40.625 26.458 28.164 1.00 0.00 H new ATOM 0 HG23 VAL A 15 39.174 25.718 28.880 1.00 0.00 H new ATOM 235 N ASP A 16 37.504 28.340 24.735 1.00 0.00 N ATOM 236 CA ASP A 16 36.552 28.612 23.645 1.00 0.00 C ATOM 237 C ASP A 16 36.602 27.460 22.663 1.00 0.00 C ATOM 238 O ASP A 16 37.185 27.466 21.577 1.00 0.00 O ATOM 239 CB ASP A 16 36.761 30.000 23.011 1.00 0.00 C ATOM 240 CG ASP A 16 35.494 30.530 22.317 1.00 0.00 C ATOM 241 OD1 ASP A 16 35.602 31.283 21.320 1.00 0.00 O ATOM 242 OD2 ASP A 16 34.385 30.328 22.862 1.00 0.00 O1- ATOM 0 H ASP A 16 38.457 28.616 24.496 1.00 0.00 H new ATOM 0 HA ASP A 16 35.539 28.667 24.043 1.00 0.00 H new ATOM 0 HB2 ASP A 16 37.070 30.705 23.783 1.00 0.00 H new ATOM 0 HB3 ASP A 16 37.573 29.946 22.285 1.00 0.00 H new ATOM 247 N VAL A 17 36.060 26.387 23.198 1.00 0.00 N ATOM 248 CA VAL A 17 36.090 25.028 22.700 1.00 0.00 C ATOM 249 C VAL A 17 35.083 24.849 21.552 1.00 0.00 C ATOM 250 O VAL A 17 34.488 25.817 21.093 1.00 0.00 O ATOM 251 CB VAL A 17 35.960 24.189 23.980 1.00 0.00 C ATOM 252 CG1 VAL A 17 35.462 22.744 23.828 1.00 0.00 C ATOM 253 CG2 VAL A 17 37.335 24.057 24.615 1.00 0.00 C ATOM 0 H VAL A 17 35.539 26.450 24.073 1.00 0.00 H new ATOM 0 HA VAL A 17 36.994 24.700 22.188 1.00 0.00 H new ATOM 0 HB VAL A 17 35.212 24.731 24.559 1.00 0.00 H new ATOM 0 HG11 VAL A 17 35.418 22.269 24.808 1.00 0.00 H new ATOM 0 HG12 VAL A 17 34.468 22.747 23.381 1.00 0.00 H new ATOM 0 HG13 VAL A 17 36.146 22.189 23.186 1.00 0.00 H new ATOM 0 HG21 VAL A 17 37.260 23.463 25.526 1.00 0.00 H new ATOM 0 HG22 VAL A 17 38.013 23.566 23.917 1.00 0.00 H new ATOM 0 HG23 VAL A 17 37.720 25.047 24.858 1.00 0.00 H new ATOM 263 N LYS A 18 34.938 23.626 21.044 1.00 0.00 N ATOM 264 CA LYS A 18 34.274 23.208 19.786 1.00 0.00 C ATOM 265 C LYS A 18 32.923 23.823 19.373 1.00 0.00 C ATOM 266 O LYS A 18 32.553 23.655 18.209 1.00 0.00 O ATOM 267 CB LYS A 18 34.172 21.668 19.785 1.00 0.00 C ATOM 268 CG LYS A 18 35.532 20.951 19.807 1.00 0.00 C ATOM 269 CD LYS A 18 36.303 21.132 18.495 1.00 0.00 C ATOM 270 CE LYS A 18 37.692 20.506 18.588 1.00 0.00 C ATOM 271 NZ LYS A 18 38.300 20.388 17.246 1.00 0.00 N1+ ATOM 0 H LYS A 18 35.314 22.819 21.541 1.00 0.00 H new ATOM 0 HA LYS A 18 34.928 23.626 19.020 1.00 0.00 H new ATOM 0 HB2 LYS A 18 33.592 21.352 20.652 1.00 0.00 H new ATOM 0 HB3 LYS A 18 33.620 21.351 18.900 1.00 0.00 H new ATOM 0 HG2 LYS A 18 36.130 21.335 20.634 1.00 0.00 H new ATOM 0 HG3 LYS A 18 35.377 19.888 19.992 1.00 0.00 H new ATOM 0 HD2 LYS A 18 35.748 20.674 17.676 1.00 0.00 H new ATOM 0 HD3 LYS A 18 36.393 22.194 18.265 1.00 0.00 H new ATOM 0 HE2 LYS A 18 38.329 21.115 19.230 1.00 0.00 H new ATOM 0 HE3 LYS A 18 37.623 19.521 19.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 39.244 19.960 17.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 37.700 19.788 16.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 38.384 21.332 16.819 1.00 0.00 H new ATOM 285 N GLY A 19 32.188 24.512 20.246 1.00 0.00 N ATOM 286 CA GLY A 19 31.013 25.311 19.855 1.00 0.00 C ATOM 287 C GLY A 19 31.310 26.778 19.495 1.00 0.00 C ATOM 288 O GLY A 19 30.478 27.425 18.859 1.00 0.00 O ATOM 0 H GLY A 19 32.386 24.536 21.246 1.00 0.00 H new ATOM 0 HA2 GLY A 19 30.536 24.833 18.999 1.00 0.00 H new ATOM 0 HA3 GLY A 19 30.292 25.293 20.673 1.00 0.00 H new ATOM 292 N ASP A 20 32.484 27.296 19.868 1.00 0.00 N ATOM 293 CA ASP A 20 32.976 28.673 19.700 1.00 0.00 C ATOM 294 C ASP A 20 31.955 29.749 20.125 1.00 0.00 C ATOM 295 O ASP A 20 31.175 30.240 19.302 1.00 0.00 O ATOM 296 CB ASP A 20 33.454 28.903 18.259 1.00 0.00 C ATOM 297 CG ASP A 20 34.612 27.994 17.817 1.00 0.00 C ATOM 298 OD1 ASP A 20 34.388 26.998 17.092 1.00 0.00 O ATOM 299 OD2 ASP A 20 35.793 28.317 18.093 1.00 0.00 O1- ATOM 0 H ASP A 20 33.178 26.714 20.337 1.00 0.00 H new ATOM 0 HA ASP A 20 33.822 28.782 20.378 1.00 0.00 H new ATOM 0 HB2 ASP A 20 32.613 28.753 17.583 1.00 0.00 H new ATOM 0 HB3 ASP A 20 33.765 29.942 18.155 1.00 0.00 H new ATOM 304 N CYS A 21 31.971 30.179 21.393 1.00 0.00 N ATOM 305 CA CYS A 21 30.988 31.151 21.897 1.00 0.00 C ATOM 306 C CYS A 21 31.081 32.519 21.191 1.00 0.00 C ATOM 307 O CYS A 21 30.099 33.266 21.099 1.00 0.00 O ATOM 308 CB CYS A 21 31.135 31.326 23.413 1.00 0.00 C ATOM 309 SG CYS A 21 29.742 32.198 24.172 1.00 0.00 S ATOM 0 H CYS A 21 32.651 29.871 22.088 1.00 0.00 H new ATOM 0 HA CYS A 21 30.002 30.744 21.672 1.00 0.00 H new ATOM 0 HB2 CYS A 21 31.237 30.345 23.877 1.00 0.00 H new ATOM 0 HB3 CYS A 21 32.054 31.874 23.621 1.00 0.00 H new ATOM 314 N LYS A 22 32.251 32.810 20.605 1.00 0.00 N ATOM 315 CA LYS A 22 32.487 33.920 19.677 1.00 0.00 C ATOM 316 C LYS A 22 31.369 34.048 18.629 1.00 0.00 C ATOM 317 O LYS A 22 30.974 35.173 18.323 1.00 0.00 O ATOM 318 CB LYS A 22 33.887 33.698 19.082 1.00 0.00 C ATOM 319 CG LYS A 22 34.319 34.767 18.069 1.00 0.00 C ATOM 320 CD LYS A 22 33.983 34.372 16.626 1.00 0.00 C ATOM 321 CE LYS A 22 34.983 33.334 16.105 1.00 0.00 C ATOM 322 NZ LYS A 22 36.212 33.980 15.587 1.00 0.00 N1+ ATOM 0 H LYS A 22 33.091 32.255 20.773 1.00 0.00 H new ATOM 0 HA LYS A 22 32.460 34.882 20.189 1.00 0.00 H new ATOM 0 HB2 LYS A 22 34.614 33.669 19.894 1.00 0.00 H new ATOM 0 HB3 LYS A 22 33.912 32.723 18.596 1.00 0.00 H new ATOM 0 HG2 LYS A 22 33.828 35.710 18.309 1.00 0.00 H new ATOM 0 HG3 LYS A 22 35.392 34.935 18.157 1.00 0.00 H new ATOM 0 HD2 LYS A 22 32.972 33.966 16.580 1.00 0.00 H new ATOM 0 HD3 LYS A 22 34.001 35.255 15.988 1.00 0.00 H new ATOM 0 HE2 LYS A 22 35.244 32.643 16.907 1.00 0.00 H new ATOM 0 HE3 LYS A 22 34.519 32.744 15.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 36.868 33.251 15.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 35.965 34.621 14.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 36.667 34.522 16.349 1.00 0.00 H new ATOM 336 N ARG A 23 30.817 32.930 18.119 1.00 0.00 N ATOM 337 CA ARG A 23 29.750 32.901 17.096 1.00 0.00 C ATOM 338 C ARG A 23 28.389 33.355 17.623 1.00 0.00 C ATOM 339 O ARG A 23 27.727 34.148 16.954 1.00 0.00 O ATOM 340 CB ARG A 23 29.615 31.486 16.511 1.00 0.00 C ATOM 341 CG ARG A 23 30.936 30.945 15.940 1.00 0.00 C ATOM 342 CD ARG A 23 30.722 29.599 15.243 1.00 0.00 C ATOM 343 NE ARG A 23 30.102 28.583 16.114 1.00 0.00 N ATOM 344 CZ ARG A 23 29.023 27.856 15.877 1.00 0.00 C ATOM 345 NH1 ARG A 23 28.577 27.077 16.813 1.00 0.00 N1+ ATOM 346 NH2 ARG A 23 28.362 27.905 14.757 1.00 0.00 N ATOM 0 H ARG A 23 31.107 31.998 18.414 1.00 0.00 H new ATOM 0 HA ARG A 23 30.051 33.610 16.325 1.00 0.00 H new ATOM 0 HB2 ARG A 23 29.257 30.810 17.288 1.00 0.00 H new ATOM 0 HB3 ARG A 23 28.861 31.494 15.724 1.00 0.00 H new ATOM 0 HG2 ARG A 23 31.352 31.663 15.233 1.00 0.00 H new ATOM 0 HG3 ARG A 23 31.664 30.831 16.743 1.00 0.00 H new ATOM 0 HD2 ARG A 23 30.093 29.748 14.366 1.00 0.00 H new ATOM 0 HD3 ARG A 23 31.682 29.225 14.887 1.00 0.00 H new ATOM 0 HE ARG A 23 30.562 28.421 17.010 1.00 0.00 H new ATOM 0 HH11 ARG A 23 29.057 27.033 17.712 1.00 0.00 H new ATOM 0 HH12 ARG A 23 27.746 26.508 16.650 1.00 0.00 H new ATOM 0 HH21 ARG A 23 28.671 28.526 14.009 1.00 0.00 H new ATOM 0 HH22 ARG A 23 27.535 27.322 14.627 1.00 0.00 H new ATOM 360 N HIS A 24 27.988 32.902 18.818 1.00 0.00 N ATOM 361 CA HIS A 24 26.742 33.330 19.478 1.00 0.00 C ATOM 362 C HIS A 24 26.740 34.847 19.669 1.00 0.00 C ATOM 363 O HIS A 24 25.818 35.536 19.232 1.00 0.00 O ATOM 364 CB HIS A 24 26.587 32.596 20.825 1.00 0.00 C ATOM 365 CG HIS A 24 25.614 33.266 21.778 1.00 0.00 C ATOM 366 ND1 HIS A 24 24.251 33.492 21.537 1.00 0.00 N ATOM 367 CD2 HIS A 24 25.937 33.784 22.997 1.00 0.00 C ATOM 368 CE1 HIS A 24 23.796 34.131 22.627 1.00 0.00 C ATOM 369 NE2 HIS A 24 24.775 34.312 23.517 1.00 0.00 N ATOM 0 H HIS A 24 28.522 32.223 19.360 1.00 0.00 H new ATOM 0 HA HIS A 24 25.891 33.072 18.848 1.00 0.00 H new ATOM 0 HB2 HIS A 24 26.252 31.576 20.636 1.00 0.00 H new ATOM 0 HB3 HIS A 24 27.563 32.527 21.305 1.00 0.00 H new ATOM 0 HD2 HIS A 24 26.911 33.781 23.463 1.00 0.00 H new ATOM 0 HE1 HIS A 24 22.775 34.455 22.765 1.00 0.00 H new ATOM 0 HE2 HIS A 24 24.679 34.764 24.426 1.00 0.00 H new ATOM 377 N CYS A 25 27.808 35.381 20.259 1.00 0.00 N ATOM 378 CA CYS A 25 27.887 36.805 20.566 1.00 0.00 C ATOM 379 C CYS A 25 28.076 37.677 19.312 1.00 0.00 C ATOM 380 O CYS A 25 27.583 38.806 19.292 1.00 0.00 O ATOM 381 CB CYS A 25 28.964 37.012 21.632 1.00 0.00 C ATOM 382 SG CYS A 25 28.471 36.381 23.266 1.00 0.00 S ATOM 0 H CYS A 25 28.632 34.846 20.534 1.00 0.00 H new ATOM 0 HA CYS A 25 26.933 37.143 20.971 1.00 0.00 H new ATOM 0 HB2 CYS A 25 29.881 36.514 21.317 1.00 0.00 H new ATOM 0 HB3 CYS A 25 29.190 38.075 21.712 1.00 0.00 H new ATOM 387 N LYS A 26 28.674 37.164 18.220 1.00 0.00 N ATOM 388 CA LYS A 26 28.839 37.927 16.967 1.00 0.00 C ATOM 389 C LYS A 26 27.506 38.330 16.326 1.00 0.00 C ATOM 390 O LYS A 26 27.430 39.401 15.723 1.00 0.00 O ATOM 391 CB LYS A 26 29.731 37.142 15.990 1.00 0.00 C ATOM 392 CG LYS A 26 30.056 37.973 14.740 1.00 0.00 C ATOM 393 CD LYS A 26 31.242 37.446 13.929 1.00 0.00 C ATOM 394 CE LYS A 26 32.562 37.601 14.696 1.00 0.00 C ATOM 395 NZ LYS A 26 33.736 37.520 13.799 1.00 0.00 N1+ ATOM 0 H LYS A 26 29.053 36.218 18.180 1.00 0.00 H new ATOM 0 HA LYS A 26 29.332 38.866 17.218 1.00 0.00 H new ATOM 0 HB2 LYS A 26 30.656 36.855 16.489 1.00 0.00 H new ATOM 0 HB3 LYS A 26 29.229 36.220 15.696 1.00 0.00 H new ATOM 0 HG2 LYS A 26 29.176 38.003 14.098 1.00 0.00 H new ATOM 0 HG3 LYS A 26 30.264 38.999 15.043 1.00 0.00 H new ATOM 0 HD2 LYS A 26 31.081 36.395 13.688 1.00 0.00 H new ATOM 0 HD3 LYS A 26 31.305 37.984 12.983 1.00 0.00 H new ATOM 0 HE2 LYS A 26 32.569 38.559 15.217 1.00 0.00 H new ATOM 0 HE3 LYS A 26 32.633 36.824 15.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 34.607 37.629 14.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 33.745 36.596 13.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 33.683 38.277 13.088 1.00 0.00 H new ATOM 409 N ALA A 27 26.446 37.538 16.505 1.00 0.00 N ATOM 410 CA ALA A 27 25.101 37.887 16.029 1.00 0.00 C ATOM 411 C ALA A 27 24.548 39.140 16.734 1.00 0.00 C ATOM 412 O ALA A 27 23.858 39.960 16.126 1.00 0.00 O ATOM 413 CB ALA A 27 24.189 36.680 16.252 1.00 0.00 C ATOM 0 H ALA A 27 26.493 36.638 16.983 1.00 0.00 H new ATOM 0 HA ALA A 27 25.146 38.131 14.968 1.00 0.00 H new ATOM 0 HB1 ALA A 27 23.183 36.915 15.906 1.00 0.00 H new ATOM 0 HB2 ALA A 27 24.574 35.825 15.695 1.00 0.00 H new ATOM 0 HB3 ALA A 27 24.160 36.438 17.314 1.00 0.00 H new ATOM 419 N GLU A 28 24.923 39.332 17.998 1.00 0.00 N ATOM 420 CA GLU A 28 24.574 40.481 18.844 1.00 0.00 C ATOM 421 C GLU A 28 25.600 41.632 18.716 1.00 0.00 C ATOM 422 O GLU A 28 25.590 42.577 19.502 1.00 0.00 O ATOM 423 CB GLU A 28 24.435 40.010 20.304 1.00 0.00 C ATOM 424 CG GLU A 28 23.652 38.711 20.526 1.00 0.00 C ATOM 425 CD GLU A 28 22.152 38.800 20.208 1.00 0.00 C ATOM 426 OE1 GLU A 28 21.760 38.985 19.027 1.00 0.00 O ATOM 427 OE2 GLU A 28 21.312 38.600 21.116 1.00 0.00 O1- ATOM 0 H GLU A 28 25.509 38.657 18.489 1.00 0.00 H new ATOM 0 HA GLU A 28 23.621 40.886 18.504 1.00 0.00 H new ATOM 0 HB2 GLU A 28 25.435 39.882 20.719 1.00 0.00 H new ATOM 0 HB3 GLU A 28 23.952 40.803 20.875 1.00 0.00 H new ATOM 0 HG2 GLU A 28 24.094 37.927 19.910 1.00 0.00 H new ATOM 0 HG3 GLU A 28 23.771 38.405 21.565 1.00 0.00 H new ATOM 434 N ASP A 29 26.527 41.533 17.753 1.00 0.00 N ATOM 435 CA ASP A 29 27.722 42.370 17.560 1.00 0.00 C ATOM 436 C ASP A 29 28.674 42.468 18.771 1.00 0.00 C ATOM 437 O ASP A 29 29.372 43.469 18.941 1.00 0.00 O ATOM 438 CB ASP A 29 27.402 43.690 16.836 1.00 0.00 C ATOM 439 CG ASP A 29 26.460 44.657 17.562 1.00 0.00 C ATOM 440 OD1 ASP A 29 25.286 44.805 17.130 1.00 0.00 O ATOM 441 OD2 ASP A 29 26.907 45.384 18.483 1.00 0.00 O1- ATOM 0 H ASP A 29 26.457 40.812 17.035 1.00 0.00 H new ATOM 0 HA ASP A 29 28.353 41.818 16.863 1.00 0.00 H new ATOM 0 HB2 ASP A 29 28.341 44.209 16.642 1.00 0.00 H new ATOM 0 HB3 ASP A 29 26.964 43.450 15.867 1.00 0.00 H new ATOM 446 N LYS A 30 28.738 41.409 19.593 1.00 0.00 N ATOM 447 CA LYS A 30 29.584 41.305 20.798 1.00 0.00 C ATOM 448 C LYS A 30 30.681 40.237 20.701 1.00 0.00 C ATOM 449 O LYS A 30 30.618 39.307 19.896 1.00 0.00 O ATOM 450 CB LYS A 30 28.717 41.010 22.040 1.00 0.00 C ATOM 451 CG LYS A 30 27.556 41.965 22.328 1.00 0.00 C ATOM 452 CD LYS A 30 28.030 43.385 22.651 1.00 0.00 C ATOM 453 CE LYS A 30 26.890 44.405 22.595 1.00 0.00 C ATOM 454 NZ LYS A 30 26.391 44.614 21.211 1.00 0.00 N1+ ATOM 0 H LYS A 30 28.182 40.569 19.433 1.00 0.00 H new ATOM 0 HA LYS A 30 30.081 42.271 20.886 1.00 0.00 H new ATOM 0 HB2 LYS A 30 28.309 40.005 21.936 1.00 0.00 H new ATOM 0 HB3 LYS A 30 29.370 41.000 22.913 1.00 0.00 H new ATOM 0 HG2 LYS A 30 26.892 41.995 21.464 1.00 0.00 H new ATOM 0 HG3 LYS A 30 26.973 41.581 23.165 1.00 0.00 H new ATOM 0 HD2 LYS A 30 28.478 43.399 23.644 1.00 0.00 H new ATOM 0 HD3 LYS A 30 28.809 43.675 21.946 1.00 0.00 H new ATOM 0 HE2 LYS A 30 26.070 44.066 23.228 1.00 0.00 H new ATOM 0 HE3 LYS A 30 27.235 45.355 23.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 25.643 45.337 21.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 27.174 44.930 20.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 26.006 43.721 20.842 1.00 0.00 H new ATOM 468 N GLU A 31 31.665 40.346 21.587 1.00 0.00 N ATOM 469 CA GLU A 31 32.679 39.315 21.873 1.00 0.00 C ATOM 470 C GLU A 31 32.046 38.202 22.722 1.00 0.00 C ATOM 471 O GLU A 31 31.124 38.493 23.483 1.00 0.00 O ATOM 472 CB GLU A 31 33.831 39.949 22.666 1.00 0.00 C ATOM 473 CG GLU A 31 34.665 40.956 21.856 1.00 0.00 C ATOM 474 CD GLU A 31 35.870 40.277 21.203 1.00 0.00 C ATOM 475 OE1 GLU A 31 37.010 40.574 21.629 1.00 0.00 O ATOM 476 OE2 GLU A 31 35.690 39.416 20.307 1.00 0.00 O1- ATOM 0 H GLU A 31 31.791 41.185 22.153 1.00 0.00 H new ATOM 0 HA GLU A 31 33.053 38.900 20.937 1.00 0.00 H new ATOM 0 HB2 GLU A 31 33.422 40.452 23.542 1.00 0.00 H new ATOM 0 HB3 GLU A 31 34.487 39.158 23.030 1.00 0.00 H new ATOM 0 HG2 GLU A 31 34.042 41.414 21.088 1.00 0.00 H new ATOM 0 HG3 GLU A 31 35.006 41.759 22.510 1.00 0.00 H new ATOM 483 N GLY A 32 32.532 36.958 22.641 1.00 0.00 N ATOM 484 CA GLY A 32 31.983 35.805 23.381 1.00 0.00 C ATOM 485 C GLY A 32 33.032 35.095 24.239 1.00 0.00 C ATOM 486 O GLY A 32 33.927 34.437 23.697 1.00 0.00 O ATOM 0 H GLY A 32 33.329 36.716 22.052 1.00 0.00 H new ATOM 0 HA2 GLY A 32 31.168 36.144 24.020 1.00 0.00 H new ATOM 0 HA3 GLY A 32 31.558 35.094 22.673 1.00 0.00 H new ATOM 490 N ILE A 33 32.919 35.209 25.570 1.00 0.00 N ATOM 491 CA ILE A 33 33.940 34.777 26.536 1.00 0.00 C ATOM 492 C ILE A 33 33.387 33.798 27.584 1.00 0.00 C ATOM 493 O ILE A 33 32.483 34.090 28.374 1.00 0.00 O ATOM 494 CB ILE A 33 34.752 35.957 27.132 1.00 0.00 C ATOM 495 CG1 ILE A 33 33.988 37.278 27.373 1.00 0.00 C ATOM 496 CG2 ILE A 33 35.926 36.270 26.185 1.00 0.00 C ATOM 497 CD1 ILE A 33 32.961 37.186 28.499 1.00 0.00 C ATOM 0 H ILE A 33 32.096 35.614 26.016 1.00 0.00 H new ATOM 0 HA ILE A 33 34.673 34.201 25.971 1.00 0.00 H new ATOM 0 HB ILE A 33 35.052 35.608 28.120 1.00 0.00 H new ATOM 0 HG12 ILE A 33 34.704 38.066 27.607 1.00 0.00 H new ATOM 0 HG13 ILE A 33 33.482 37.570 26.453 1.00 0.00 H new ATOM 0 HG21 ILE A 33 36.508 37.098 26.589 1.00 0.00 H new ATOM 0 HG22 ILE A 33 36.563 35.390 26.092 1.00 0.00 H new ATOM 0 HG23 ILE A 33 35.539 36.543 25.203 1.00 0.00 H new ATOM 0 HD11 ILE A 33 32.461 38.148 28.615 1.00 0.00 H new ATOM 0 HD12 ILE A 33 32.224 36.421 28.257 1.00 0.00 H new ATOM 0 HD13 ILE A 33 33.464 36.924 29.430 1.00 0.00 H new ATOM 509 N CYS A 34 33.948 32.590 27.579 1.00 0.00 N ATOM 510 CA CYS A 34 33.528 31.497 28.445 1.00 0.00 C ATOM 511 C CYS A 34 34.167 31.562 29.839 1.00 0.00 C ATOM 512 O CYS A 34 35.325 31.186 30.035 1.00 0.00 O ATOM 513 CB CYS A 34 33.683 30.166 27.703 1.00 0.00 C ATOM 514 SG CYS A 34 32.771 30.218 26.143 1.00 0.00 S ATOM 0 H CYS A 34 34.721 32.342 26.961 1.00 0.00 H new ATOM 0 HA CYS A 34 32.466 31.597 28.670 1.00 0.00 H new ATOM 0 HB2 CYS A 34 34.737 29.968 27.511 1.00 0.00 H new ATOM 0 HB3 CYS A 34 33.313 29.349 28.323 1.00 0.00 H new ATOM 519 N HIS A 35 33.398 32.082 30.799 1.00 0.00 N ATOM 520 CA HIS A 35 33.707 32.076 32.234 1.00 0.00 C ATOM 521 C HIS A 35 33.377 30.700 32.856 1.00 0.00 C ATOM 522 O HIS A 35 32.218 30.390 33.148 1.00 0.00 O ATOM 523 CB HIS A 35 32.900 33.195 32.925 1.00 0.00 C ATOM 524 CG HIS A 35 33.379 34.612 32.678 1.00 0.00 C ATOM 525 ND1 HIS A 35 34.412 35.232 33.392 1.00 0.00 N ATOM 526 CD2 HIS A 35 32.804 35.533 31.848 1.00 0.00 C ATOM 527 CE1 HIS A 35 34.429 36.510 32.975 1.00 0.00 C ATOM 528 NE2 HIS A 35 33.477 36.717 32.057 1.00 0.00 N ATOM 0 H HIS A 35 32.509 32.536 30.592 1.00 0.00 H new ATOM 0 HA HIS A 35 34.772 32.257 32.377 1.00 0.00 H new ATOM 0 HB2 HIS A 35 31.863 33.122 32.599 1.00 0.00 H new ATOM 0 HB3 HIS A 35 32.910 33.012 33.999 1.00 0.00 H new ATOM 0 HD2 HIS A 35 31.985 35.366 31.164 1.00 0.00 H new ATOM 0 HE1 HIS A 35 35.115 37.264 33.331 1.00 0.00 H new ATOM 0 HE2 HIS A 35 33.282 37.603 31.590 1.00 0.00 H new ATOM 536 N GLY A 36 34.395 29.877 33.109 1.00 0.00 N ATOM 537 CA GLY A 36 34.266 28.554 33.734 1.00 0.00 C ATOM 538 C GLY A 36 33.526 27.551 32.846 1.00 0.00 C ATOM 539 O GLY A 36 33.924 27.327 31.702 1.00 0.00 O ATOM 0 H GLY A 36 35.360 30.116 32.880 1.00 0.00 H new ATOM 0 HA2 GLY A 36 35.259 28.167 33.963 1.00 0.00 H new ATOM 0 HA3 GLY A 36 33.736 28.654 34.681 1.00 0.00 H new ATOM 543 N THR A 37 32.447 26.968 33.372 1.00 0.00 N ATOM 544 CA THR A 37 31.476 26.108 32.660 1.00 0.00 C ATOM 545 C THR A 37 30.332 26.872 31.970 1.00 0.00 C ATOM 546 O THR A 37 29.407 26.231 31.472 1.00 0.00 O ATOM 547 CB THR A 37 30.902 25.001 33.584 1.00 0.00 C ATOM 548 OG1 THR A 37 30.931 25.302 34.973 1.00 0.00 O ATOM 549 CG2 THR A 37 31.705 23.717 33.417 1.00 0.00 C ATOM 0 H THR A 37 32.207 27.084 34.357 1.00 0.00 H new ATOM 0 HA THR A 37 32.056 25.645 31.862 1.00 0.00 H new ATOM 0 HB THR A 37 29.861 24.908 33.275 1.00 0.00 H new ATOM 0 HG1 THR A 37 30.550 24.553 35.478 1.00 0.00 H new ATOM 0 HG21 THR A 37 31.296 22.945 34.069 1.00 0.00 H new ATOM 0 HG22 THR A 37 31.648 23.385 32.380 1.00 0.00 H new ATOM 0 HG23 THR A 37 32.746 23.902 33.682 1.00 0.00 H new ATOM 557 N LYS A 38 30.360 28.214 31.931 1.00 0.00 N ATOM 558 CA LYS A 38 29.361 29.094 31.295 1.00 0.00 C ATOM 559 C LYS A 38 29.979 30.029 30.244 1.00 0.00 C ATOM 560 O LYS A 38 31.198 30.137 30.137 1.00 0.00 O ATOM 561 CB LYS A 38 28.671 29.930 32.391 1.00 0.00 C ATOM 562 CG LYS A 38 27.954 29.132 33.488 1.00 0.00 C ATOM 563 CD LYS A 38 26.886 28.195 32.919 1.00 0.00 C ATOM 564 CE LYS A 38 25.931 27.730 34.019 1.00 0.00 C ATOM 565 NZ LYS A 38 24.918 26.792 33.488 1.00 0.00 N1+ ATOM 0 H LYS A 38 31.117 28.743 32.363 1.00 0.00 H new ATOM 0 HA LYS A 38 28.642 28.463 30.773 1.00 0.00 H new ATOM 0 HB2 LYS A 38 29.420 30.566 32.862 1.00 0.00 H new ATOM 0 HB3 LYS A 38 27.946 30.590 31.915 1.00 0.00 H new ATOM 0 HG2 LYS A 38 28.686 28.549 34.047 1.00 0.00 H new ATOM 0 HG3 LYS A 38 27.491 29.822 34.193 1.00 0.00 H new ATOM 0 HD2 LYS A 38 26.326 28.707 32.137 1.00 0.00 H new ATOM 0 HD3 LYS A 38 27.363 27.331 32.456 1.00 0.00 H new ATOM 0 HE2 LYS A 38 26.497 27.246 34.815 1.00 0.00 H new ATOM 0 HE3 LYS A 38 25.434 28.593 34.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 24.284 26.494 34.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 24.363 27.264 32.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 25.393 25.958 33.088 1.00 0.00 H new ATOM 579 N CYS A 39 29.134 30.758 29.507 1.00 0.00 N ATOM 580 CA CYS A 39 29.557 31.870 28.644 1.00 0.00 C ATOM 581 C CYS A 39 28.723 33.132 28.881 1.00 0.00 C ATOM 582 O CYS A 39 27.530 33.069 29.210 1.00 0.00 O ATOM 583 CB CYS A 39 29.524 31.488 27.161 1.00 0.00 C ATOM 584 SG CYS A 39 30.347 32.674 26.058 1.00 0.00 S ATOM 0 H CYS A 39 28.128 30.592 29.492 1.00 0.00 H new ATOM 0 HA CYS A 39 30.589 32.090 28.917 1.00 0.00 H new ATOM 0 HB2 CYS A 39 29.994 30.512 27.040 1.00 0.00 H new ATOM 0 HB3 CYS A 39 28.485 31.382 26.849 1.00 0.00 H new ATOM 589 N LYS A 40 29.371 34.275 28.655 1.00 0.00 N ATOM 590 CA LYS A 40 28.799 35.621 28.606 1.00 0.00 C ATOM 591 C LYS A 40 29.274 36.330 27.338 1.00 0.00 C ATOM 592 O LYS A 40 30.287 35.936 26.756 1.00 0.00 O ATOM 593 CB LYS A 40 29.275 36.413 29.837 1.00 0.00 C ATOM 594 CG LYS A 40 28.767 35.837 31.165 1.00 0.00 C ATOM 595 CD LYS A 40 28.995 36.794 32.347 1.00 0.00 C ATOM 596 CE LYS A 40 28.195 38.104 32.256 1.00 0.00 C ATOM 597 NZ LYS A 40 26.732 37.863 32.217 1.00 0.00 N1+ ATOM 0 H LYS A 40 30.378 34.286 28.490 1.00 0.00 H new ATOM 0 HA LYS A 40 27.711 35.558 28.602 1.00 0.00 H new ATOM 0 HB2 LYS A 40 30.365 36.430 29.850 1.00 0.00 H new ATOM 0 HB3 LYS A 40 28.941 37.447 29.746 1.00 0.00 H new ATOM 0 HG2 LYS A 40 27.703 35.618 31.079 1.00 0.00 H new ATOM 0 HG3 LYS A 40 29.272 34.892 31.364 1.00 0.00 H new ATOM 0 HD2 LYS A 40 28.729 36.282 33.272 1.00 0.00 H new ATOM 0 HD3 LYS A 40 30.057 37.032 32.408 1.00 0.00 H new ATOM 0 HE2 LYS A 40 28.435 38.735 33.112 1.00 0.00 H new ATOM 0 HE3 LYS A 40 28.496 38.651 31.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 26.229 38.770 32.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 26.480 37.401 31.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 26.460 37.249 33.011 1.00 0.00 H new ATOM 611 N CYS A 41 28.578 37.385 26.922 1.00 0.00 N ATOM 612 CA CYS A 41 29.158 38.284 25.928 1.00 0.00 C ATOM 613 C CYS A 41 30.003 39.334 26.651 1.00 0.00 C ATOM 614 O CYS A 41 29.727 39.679 27.801 1.00 0.00 O ATOM 615 CB CYS A 41 28.131 38.927 25.002 1.00 0.00 C ATOM 616 SG CYS A 41 27.150 37.766 23.995 1.00 0.00 S ATOM 0 H CYS A 41 27.643 37.634 27.244 1.00 0.00 H new ATOM 0 HA CYS A 41 29.786 37.687 25.266 1.00 0.00 H new ATOM 0 HB2 CYS A 41 27.448 39.525 25.605 1.00 0.00 H new ATOM 0 HB3 CYS A 41 28.650 39.613 24.333 1.00 0.00 H new ATOM 621 N GLY A 42 31.051 39.822 25.992 1.00 0.00 N ATOM 622 CA GLY A 42 32.001 40.763 26.579 1.00 0.00 C ATOM 623 C GLY A 42 31.600 42.198 26.280 1.00 0.00 C ATOM 624 O GLY A 42 30.810 42.806 27.006 1.00 0.00 O ATOM 0 H GLY A 42 31.267 39.573 25.027 1.00 0.00 H new ATOM 0 HA2 GLY A 42 32.049 40.612 27.657 1.00 0.00 H new ATOM 0 HA3 GLY A 42 32.999 40.571 26.186 1.00 0.00 H new ATOM 628 N VAL A 43 32.144 42.709 25.180 1.00 0.00 N ATOM 629 CA VAL A 43 31.988 44.080 24.676 1.00 0.00 C ATOM 630 C VAL A 43 31.681 44.065 23.173 1.00 0.00 C ATOM 631 O VAL A 43 31.873 43.023 22.538 1.00 0.00 O ATOM 632 CB VAL A 43 33.269 44.906 24.971 1.00 0.00 C ATOM 633 CG1 VAL A 43 33.556 44.974 26.476 1.00 0.00 C ATOM 634 CG2 VAL A 43 34.509 44.363 24.245 1.00 0.00 C ATOM 0 H VAL A 43 32.743 42.147 24.576 1.00 0.00 H new ATOM 0 HA VAL A 43 31.149 44.551 25.188 1.00 0.00 H new ATOM 0 HB VAL A 43 33.067 45.908 24.592 1.00 0.00 H new ATOM 0 HG11 VAL A 43 34.459 45.559 26.648 1.00 0.00 H new ATOM 0 HG12 VAL A 43 32.716 45.445 26.986 1.00 0.00 H new ATOM 0 HG13 VAL A 43 33.697 43.966 26.865 1.00 0.00 H new ATOM 0 HG21 VAL A 43 35.373 44.981 24.489 1.00 0.00 H new ATOM 0 HG22 VAL A 43 34.695 43.337 24.561 1.00 0.00 H new ATOM 0 HG23 VAL A 43 34.339 44.386 23.169 1.00 0.00 H new ATOM 644 N PRO A 44 31.190 45.168 22.579 1.00 0.00 N ATOM 645 CA PRO A 44 30.993 45.269 21.138 1.00 0.00 C ATOM 646 C PRO A 44 32.301 45.124 20.360 1.00 0.00 C ATOM 647 O PRO A 44 33.340 45.624 20.784 1.00 0.00 O ATOM 648 CB PRO A 44 30.273 46.597 20.885 1.00 0.00 C ATOM 649 CG PRO A 44 30.540 47.419 22.143 1.00 0.00 C ATOM 650 CD PRO A 44 30.701 46.368 23.241 1.00 0.00 C ATOM 0 HA PRO A 44 30.382 44.445 20.769 1.00 0.00 H new ATOM 0 HB2 PRO A 44 30.659 47.095 19.996 1.00 0.00 H new ATOM 0 HB3 PRO A 44 29.205 46.446 20.728 1.00 0.00 H new ATOM 0 HG2 PRO A 44 31.437 48.029 22.039 1.00 0.00 H new ATOM 0 HG3 PRO A 44 29.716 48.099 22.358 1.00 0.00 H new ATOM 0 HD2 PRO A 44 31.402 46.706 24.004 1.00 0.00 H new ATOM 0 HD3 PRO A 44 29.752 46.178 23.742 1.00 0.00 H new ATOM 658 N ILE A 45 32.259 44.435 19.214 1.00 0.00 N ATOM 659 CA ILE A 45 33.464 44.103 18.419 1.00 0.00 C ATOM 660 C ILE A 45 34.178 45.346 17.870 1.00 0.00 C ATOM 661 O ILE A 45 35.364 45.311 17.551 1.00 0.00 O ATOM 662 CB ILE A 45 33.129 43.089 17.302 1.00 0.00 C ATOM 663 CG1 ILE A 45 32.196 43.672 16.214 1.00 0.00 C ATOM 664 CG2 ILE A 45 32.533 41.803 17.898 1.00 0.00 C ATOM 665 CD1 ILE A 45 32.965 44.292 15.039 1.00 0.00 C ATOM 0 H ILE A 45 31.392 44.088 18.805 1.00 0.00 H new ATOM 0 HA ILE A 45 34.172 43.630 19.100 1.00 0.00 H new ATOM 0 HB ILE A 45 34.070 42.850 16.807 1.00 0.00 H new ATOM 0 HG12 ILE A 45 31.545 42.882 15.839 1.00 0.00 H new ATOM 0 HG13 ILE A 45 31.553 44.430 16.662 1.00 0.00 H new ATOM 0 HG21 ILE A 45 32.304 41.102 17.095 1.00 0.00 H new ATOM 0 HG22 ILE A 45 33.253 41.351 18.580 1.00 0.00 H new ATOM 0 HG23 ILE A 45 31.619 42.043 18.441 1.00 0.00 H new ATOM 0 HD11 ILE A 45 32.258 44.684 14.308 1.00 0.00 H new ATOM 0 HD12 ILE A 45 33.596 45.102 15.404 1.00 0.00 H new ATOM 0 HD13 ILE A 45 33.588 43.531 14.569 1.00 0.00 H new ATOM 677 N SER A 46 33.479 46.475 17.785 1.00 0.00 N ATOM 678 CA SER A 46 34.021 47.805 17.484 1.00 0.00 C ATOM 679 C SER A 46 34.780 48.443 18.669 1.00 0.00 C ATOM 680 O SER A 46 34.584 49.620 18.995 1.00 0.00 O ATOM 681 CB SER A 46 32.880 48.691 16.980 1.00 0.00 C ATOM 682 OG SER A 46 32.344 48.176 15.775 1.00 0.00 O ATOM 0 H SER A 46 32.470 46.492 17.931 1.00 0.00 H new ATOM 0 HA SER A 46 34.777 47.701 16.705 1.00 0.00 H new ATOM 0 HB2 SER A 46 32.097 48.750 17.736 1.00 0.00 H new ATOM 0 HB3 SER A 46 33.244 49.705 16.818 1.00 0.00 H new ATOM 0 HG SER A 46 31.615 48.754 15.468 1.00 0.00 H new ATOM 688 N TYR A 47 35.642 47.668 19.339 1.00 0.00 N ATOM 689 CA TYR A 47 36.428 48.048 20.519 1.00 0.00 C ATOM 690 C TYR A 47 37.752 48.773 20.194 1.00 0.00 C ATOM 691 O TYR A 47 38.522 49.107 21.103 1.00 0.00 O ATOM 692 CB TYR A 47 36.601 46.819 21.419 1.00 0.00 C ATOM 693 CG TYR A 47 37.331 45.681 20.762 1.00 0.00 C ATOM 694 CD1 TYR A 47 36.640 44.532 20.346 1.00 0.00 C ATOM 695 CD2 TYR A 47 38.696 45.816 20.470 1.00 0.00 C ATOM 696 CE1 TYR A 47 37.298 43.556 19.572 1.00 0.00 C ATOM 697 CE2 TYR A 47 39.341 44.863 19.674 1.00 0.00 C ATOM 698 CZ TYR A 47 38.654 43.721 19.221 1.00 0.00 C ATOM 699 OH TYR A 47 39.297 42.800 18.460 1.00 0.00 O ATOM 0 H TYR A 47 35.820 46.704 19.056 1.00 0.00 H new ATOM 0 HA TYR A 47 35.870 48.807 21.068 1.00 0.00 H new ATOM 0 HB2 TYR A 47 37.141 47.113 22.319 1.00 0.00 H new ATOM 0 HB3 TYR A 47 35.618 46.472 21.737 1.00 0.00 H new ATOM 0 HD1 TYR A 47 35.604 44.396 20.619 1.00 0.00 H new ATOM 0 HD2 TYR A 47 39.250 46.657 20.860 1.00 0.00 H new ATOM 0 HE1 TYR A 47 36.762 42.677 19.246 1.00 0.00 H new ATOM 0 HE2 TYR A 47 40.377 45.005 19.404 1.00 0.00 H new ATOM 0 HH TYR A 47 40.225 43.082 18.319 1.00 0.00 H new ATOM 709 N LEU A 48 38.030 49.012 18.904 1.00 0.00 N ATOM 710 CA LEU A 48 39.235 49.679 18.368 1.00 0.00 C ATOM 711 C LEU A 48 39.062 51.185 18.200 1.00 0.00 C ATOM 712 O LEU A 48 37.942 51.578 17.813 1.00 0.00 O ATOM 713 CB LEU A 48 39.595 48.989 17.039 1.00 0.00 C ATOM 714 CG LEU A 48 40.066 47.534 17.144 1.00 0.00 C ATOM 715 CD1 LEU A 48 40.065 46.926 15.747 1.00 0.00 C ATOM 716 CD2 LEU A 48 41.478 47.463 17.727 1.00 0.00 C ATOM 717 OXT LEU A 48 40.020 51.960 18.440 1.00 0.00 O1- ATOM 0 H LEU A 48 37.388 48.731 18.163 1.00 0.00 H new ATOM 0 HA LEU A 48 40.050 49.576 19.084 1.00 0.00 H new ATOM 0 HB2 LEU A 48 38.722 49.021 16.387 1.00 0.00 H new ATOM 0 HB3 LEU A 48 40.378 49.569 16.551 1.00 0.00 H new ATOM 0 HG LEU A 48 39.394 46.984 17.803 1.00 0.00 H new ATOM 0 HD11 LEU A 48 40.398 45.889 15.801 1.00 0.00 H new ATOM 0 HD12 LEU A 48 39.056 46.962 15.335 1.00 0.00 H new ATOM 0 HD13 LEU A 48 40.740 47.491 15.104 1.00 0.00 H new ATOM 0 HD21 LEU A 48 41.793 46.421 17.793 1.00 0.00 H new ATOM 0 HD22 LEU A 48 42.166 48.010 17.082 1.00 0.00 H new ATOM 0 HD23 LEU A 48 41.483 47.907 18.722 1.00 0.00 H new TER 729 LEU A 48