USER MOD reduce.3.24.130724 H: found=0, std=0, add=402, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 398 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 30 GLN : amide:sc= 0.0109 X(o=0.66,f=0.64) USER MOD Set 1.2: A 45 SER OG : rot 73:sc= 0.654 USER MOD Set 2.1: A 22 ASN : amide:sc= 0 K(o=-1.2,f=-0.63) USER MOD Set 2.2: A 24 HIS : no HE2:sc= -1.21 K(o=-1.2,f=-6.3!) USER MOD Single : A 1 GLN : amide:sc= 0.0217 K(o=0.022,f=-0.85) USER MOD Single : A 1 GLN N :NH3+ 154:sc= 0.354 (180deg=-1.22) USER MOD Single : A 4 GLN : amide:sc= -0.117 X(o=-0.12,f=-0.3) USER MOD Single : A 11 GLN : amide:sc= -0.198 X(o=-0.2,f=-0.69) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 149:sc= 0.747! (180deg=-0.38!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 74:sc= 0.226 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 160:sc= 0.0312 USER MOD Single : A 31 THR OG1 : rot 120:sc= -0.0981 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0.455 K(o=0.45,f=-7.3!) USER MOD Single : A 35 LYS NZ :NH3+ -167:sc= 1.91 (180deg=1.1) USER MOD Single : A 40 LYS NZ :NH3+ -175:sc= 1.16 (180deg=1.05) USER MOD Single : A 44 LYS NZ :NH3+ 143:sc= 1.31 (180deg=-1.98) USER MOD Single : A 48 LYS NZ :NH3+ -154:sc= -0.925 (180deg=-2.62!) USER MOD Single : A 50 SER OG : rot 70:sc= 0.0953 USER MOD Single : A 52 LYS NZ :NH3+ 158:sc= 0.979 (180deg=0.305) USER MOD Single : A 53 HIS : no HE2:sc= -0.491 K(o=-0.49,f=-3!) USER MOD Single : A 56 LYS NZ :NH3+ -133:sc= -2.63! (180deg=-6.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 4.452 8.230 9.834 1.00 0.00 N ATOM 2 CA GLN A 1 3.966 8.812 11.072 1.00 0.00 C ATOM 3 C GLN A 1 3.931 10.302 10.924 1.00 0.00 C ATOM 4 O GLN A 1 4.661 10.846 10.098 1.00 0.00 O ATOM 5 CB GLN A 1 4.848 8.397 12.249 1.00 0.00 C ATOM 6 CG GLN A 1 4.692 6.935 12.594 1.00 0.00 C ATOM 7 CD GLN A 1 3.306 6.629 13.132 1.00 0.00 C ATOM 8 OE1 GLN A 1 2.687 7.448 13.817 1.00 0.00 O ATOM 9 NE2 GLN A 1 2.782 5.511 12.757 1.00 0.00 N ATOM 0 H1 GLN A 1 4.893 7.309 10.033 1.00 0.00 H new ATOM 0 H2 GLN A 1 3.657 8.099 9.177 1.00 0.00 H new ATOM 0 H3 GLN A 1 5.155 8.865 9.405 1.00 0.00 H new ATOM 0 HA GLN A 1 2.960 8.447 11.277 1.00 0.00 H new ATOM 0 HB2 GLN A 1 5.891 8.602 12.009 1.00 0.00 H new ATOM 0 HB3 GLN A 1 4.597 9.002 13.120 1.00 0.00 H new ATOM 0 HG2 GLN A 1 4.880 6.330 11.707 1.00 0.00 H new ATOM 0 HG3 GLN A 1 5.440 6.654 13.335 1.00 0.00 H new ATOM 0 HE21 GLN A 1 3.324 4.858 12.191 1.00 0.00 H new ATOM 0 HE22 GLN A 1 1.826 5.280 13.027 1.00 0.00 H new ATOM 18 N GLY A 2 3.070 10.956 11.689 1.00 0.00 N ATOM 19 CA GLY A 2 2.965 12.402 11.642 1.00 0.00 C ATOM 20 C GLY A 2 2.381 12.867 10.333 1.00 0.00 C ATOM 21 O GLY A 2 2.984 13.650 9.620 1.00 0.00 O ATOM 0 H GLY A 2 2.435 10.506 12.349 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.341 12.750 12.465 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.951 12.845 11.780 1.00 0.00 H new ATOM 25 N GLY A 3 1.225 12.344 9.997 1.00 0.00 N ATOM 26 CA GLY A 3 0.597 12.694 8.753 1.00 0.00 C ATOM 27 C GLY A 3 0.722 11.565 7.791 1.00 0.00 C ATOM 28 O GLY A 3 -0.263 11.109 7.178 1.00 0.00 O ATOM 0 H GLY A 3 0.705 11.677 10.568 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.455 12.928 8.919 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.061 13.589 8.340 1.00 0.00 H new ATOM 32 N GLN A 4 1.935 11.124 7.652 1.00 0.00 N ATOM 33 CA GLN A 4 2.264 9.974 6.854 1.00 0.00 C ATOM 34 C GLN A 4 1.613 8.738 7.474 1.00 0.00 C ATOM 35 O GLN A 4 1.832 8.438 8.647 1.00 0.00 O ATOM 36 CB GLN A 4 3.779 9.831 6.744 1.00 0.00 C ATOM 37 CG GLN A 4 4.450 10.957 5.980 1.00 0.00 C ATOM 38 CD GLN A 4 4.004 11.009 4.534 1.00 0.00 C ATOM 39 OE1 GLN A 4 3.033 11.666 4.194 1.00 0.00 O ATOM 40 NE2 GLN A 4 4.702 10.307 3.679 1.00 0.00 N ATOM 0 H GLN A 4 2.743 11.560 8.097 1.00 0.00 H new ATOM 0 HA GLN A 4 1.878 10.091 5.841 1.00 0.00 H new ATOM 0 HB2 GLN A 4 4.203 9.783 7.747 1.00 0.00 H new ATOM 0 HB3 GLN A 4 4.010 8.885 6.254 1.00 0.00 H new ATOM 0 HG2 GLN A 4 4.224 11.908 6.463 1.00 0.00 H new ATOM 0 HG3 GLN A 4 5.532 10.828 6.021 1.00 0.00 H new ATOM 0 HE21 GLN A 4 5.508 9.769 3.998 1.00 0.00 H new ATOM 0 HE22 GLN A 4 4.440 10.297 2.693 1.00 0.00 H new ATOM 49 N VAL A 5 0.847 8.031 6.649 1.00 0.00 N ATOM 50 CA VAL A 5 -0.077 6.920 7.035 1.00 0.00 C ATOM 51 C VAL A 5 0.598 5.729 7.735 1.00 0.00 C ATOM 52 O VAL A 5 -0.069 4.931 8.418 1.00 0.00 O ATOM 53 CB VAL A 5 -0.818 6.381 5.765 1.00 0.00 C ATOM 54 CG1 VAL A 5 -1.864 5.334 6.114 1.00 0.00 C ATOM 55 CG2 VAL A 5 -1.434 7.507 4.950 1.00 0.00 C ATOM 0 H VAL A 5 0.838 8.209 5.645 1.00 0.00 H new ATOM 0 HA VAL A 5 -0.763 7.362 7.757 1.00 0.00 H new ATOM 0 HB VAL A 5 -0.061 5.897 5.149 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.352 4.989 5.202 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -1.383 4.491 6.610 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.608 5.771 6.781 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.938 7.091 4.078 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.155 8.047 5.563 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.650 8.191 4.624 1.00 0.00 H new ATOM 65 N ASP A 6 1.867 5.683 7.643 1.00 0.00 N ATOM 66 CA ASP A 6 2.670 4.518 7.998 1.00 0.00 C ATOM 67 C ASP A 6 2.666 4.110 9.473 1.00 0.00 C ATOM 68 O ASP A 6 3.540 4.464 10.266 1.00 0.00 O ATOM 69 CB ASP A 6 4.110 4.654 7.480 1.00 0.00 C ATOM 70 CG ASP A 6 4.751 5.947 7.930 1.00 0.00 C ATOM 71 OD1 ASP A 6 4.434 6.995 7.345 1.00 0.00 O ATOM 72 OD2 ASP A 6 5.501 5.963 8.928 1.00 0.00 O ATOM 0 H ASP A 6 2.424 6.470 7.309 1.00 0.00 H new ATOM 0 HA ASP A 6 2.162 3.698 7.491 1.00 0.00 H new ATOM 0 HB2 ASP A 6 4.704 3.812 7.834 1.00 0.00 H new ATOM 0 HB3 ASP A 6 4.110 4.609 6.391 1.00 0.00 H new ATOM 77 N CYS A 7 1.652 3.409 9.864 1.00 0.00 N ATOM 78 CA CYS A 7 1.711 2.717 11.111 1.00 0.00 C ATOM 79 C CYS A 7 2.321 1.378 10.874 1.00 0.00 C ATOM 80 O CYS A 7 1.648 0.390 10.711 1.00 0.00 O ATOM 81 CB CYS A 7 0.377 2.676 11.792 1.00 0.00 C ATOM 82 SG CYS A 7 -0.268 4.332 12.220 1.00 0.00 S ATOM 0 H CYS A 7 0.781 3.300 9.345 1.00 0.00 H new ATOM 0 HA CYS A 7 2.347 3.254 11.815 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.339 2.171 11.143 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.459 2.080 12.701 1.00 0.00 H new ATOM 87 N GLY A 8 3.661 1.410 10.780 1.00 0.00 N ATOM 88 CA GLY A 8 4.476 0.251 10.463 1.00 0.00 C ATOM 89 C GLY A 8 4.397 -0.848 11.475 1.00 0.00 C ATOM 90 O GLY A 8 4.790 -1.967 11.192 1.00 0.00 O ATOM 0 H GLY A 8 4.206 2.260 10.926 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.170 -0.141 9.493 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.515 0.567 10.366 1.00 0.00 H new ATOM 94 N GLU A 9 3.928 -0.529 12.670 1.00 0.00 N ATOM 95 CA GLU A 9 3.710 -1.521 13.651 1.00 0.00 C ATOM 96 C GLU A 9 2.574 -2.416 13.186 1.00 0.00 C ATOM 97 O GLU A 9 2.686 -3.625 13.253 1.00 0.00 O ATOM 98 CB GLU A 9 3.427 -0.866 14.963 1.00 0.00 C ATOM 99 CG GLU A 9 4.634 -0.175 15.587 1.00 0.00 C ATOM 100 CD GLU A 9 4.351 0.367 16.973 1.00 0.00 C ATOM 101 OE1 GLU A 9 4.504 -0.376 17.964 1.00 0.00 O ATOM 102 OE2 GLU A 9 3.962 1.545 17.107 1.00 0.00 O ATOM 0 H GLU A 9 3.697 0.420 12.963 1.00 0.00 H new ATOM 0 HA GLU A 9 4.594 -2.144 13.789 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.632 -0.133 14.827 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.052 -1.617 15.658 1.00 0.00 H new ATOM 0 HG2 GLU A 9 5.463 -0.881 15.641 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.953 0.643 14.941 1.00 0.00 H new ATOM 109 N PHE A 10 1.478 -1.762 12.724 1.00 0.00 N ATOM 110 CA PHE A 10 0.323 -2.407 11.983 1.00 0.00 C ATOM 111 C PHE A 10 -0.166 -3.718 12.626 1.00 0.00 C ATOM 112 O PHE A 10 -0.644 -4.630 11.970 1.00 0.00 O ATOM 113 CB PHE A 10 0.828 -2.722 10.629 1.00 0.00 C ATOM 114 CG PHE A 10 -0.227 -2.991 9.572 1.00 0.00 C ATOM 115 CD1 PHE A 10 -1.141 -2.007 9.227 1.00 0.00 C ATOM 116 CD2 PHE A 10 -0.310 -4.225 8.941 1.00 0.00 C ATOM 117 CE1 PHE A 10 -2.112 -2.243 8.275 1.00 0.00 C ATOM 118 CE2 PHE A 10 -1.282 -4.468 7.989 1.00 0.00 C ATOM 119 CZ PHE A 10 -2.184 -3.475 7.656 1.00 0.00 C ATOM 0 H PHE A 10 1.354 -0.757 12.849 1.00 0.00 H new ATOM 0 HA PHE A 10 -0.523 -1.719 11.993 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.448 -1.892 10.292 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.476 -3.596 10.698 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.092 -1.042 9.710 1.00 0.00 H new ATOM 0 HD2 PHE A 10 0.393 -5.004 9.197 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.814 -1.465 8.015 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.337 -5.432 7.506 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.944 -3.663 6.912 1.00 0.00 H new ATOM 129 N GLN A 11 -0.067 -3.757 13.886 1.00 0.00 N ATOM 130 CA GLN A 11 -0.424 -4.944 14.706 1.00 0.00 C ATOM 131 C GLN A 11 -1.847 -5.386 14.548 1.00 0.00 C ATOM 132 O GLN A 11 -2.209 -6.534 14.760 1.00 0.00 O ATOM 133 CB GLN A 11 -0.088 -4.655 16.108 1.00 0.00 C ATOM 134 CG GLN A 11 1.370 -4.503 16.249 1.00 0.00 C ATOM 135 CD GLN A 11 2.144 -5.793 15.999 1.00 0.00 C ATOM 136 OE1 GLN A 11 1.674 -6.883 16.283 1.00 0.00 O ATOM 137 NE2 GLN A 11 3.308 -5.675 15.422 1.00 0.00 N ATOM 0 H GLN A 11 0.269 -2.969 14.439 1.00 0.00 H new ATOM 0 HA GLN A 11 0.159 -5.792 14.347 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.591 -3.744 16.432 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.443 -5.461 16.750 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.717 -3.740 15.552 1.00 0.00 H new ATOM 0 HG3 GLN A 11 1.594 -4.143 17.253 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.674 -4.750 15.197 1.00 0.00 H new ATOM 0 HE22 GLN A 11 3.852 -6.508 15.196 1.00 0.00 H new ATOM 146 N ASP A 12 -2.596 -4.472 14.173 1.00 0.00 N ATOM 147 CA ASP A 12 -3.931 -4.614 13.873 1.00 0.00 C ATOM 148 C ASP A 12 -4.143 -3.945 12.533 1.00 0.00 C ATOM 149 O ASP A 12 -3.429 -3.016 12.155 1.00 0.00 O ATOM 150 CB ASP A 12 -4.742 -3.953 14.947 1.00 0.00 C ATOM 151 CG ASP A 12 -6.241 -3.956 14.692 1.00 0.00 C ATOM 152 OD1 ASP A 12 -6.727 -3.122 13.915 1.00 0.00 O ATOM 153 OD2 ASP A 12 -6.964 -4.741 15.280 1.00 0.00 O ATOM 0 H ASP A 12 -2.266 -3.514 14.055 1.00 0.00 H new ATOM 0 HA ASP A 12 -4.238 -5.659 13.822 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -4.546 -4.455 15.895 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.406 -2.922 15.057 1.00 0.00 H new ATOM 158 N THR A 13 -5.096 -4.410 11.873 1.00 0.00 N ATOM 159 CA THR A 13 -5.447 -4.017 10.518 1.00 0.00 C ATOM 160 C THR A 13 -5.914 -2.552 10.406 1.00 0.00 C ATOM 161 O THR A 13 -5.749 -1.922 9.367 1.00 0.00 O ATOM 162 CB THR A 13 -6.532 -4.966 9.956 1.00 0.00 C ATOM 163 OG1 THR A 13 -6.758 -4.729 8.563 1.00 0.00 O ATOM 164 CG2 THR A 13 -7.858 -4.840 10.715 1.00 0.00 C ATOM 0 H THR A 13 -5.719 -5.124 12.250 1.00 0.00 H new ATOM 0 HA THR A 13 -4.536 -4.096 9.925 1.00 0.00 H new ATOM 0 HB THR A 13 -6.154 -5.979 10.091 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.447 -5.343 8.234 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.589 -5.525 10.286 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.701 -5.088 11.765 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.227 -3.818 10.635 1.00 0.00 H new ATOM 172 N LYS A 14 -6.493 -2.023 11.461 1.00 0.00 N ATOM 173 CA LYS A 14 -7.009 -0.663 11.445 1.00 0.00 C ATOM 174 C LYS A 14 -5.902 0.347 11.790 1.00 0.00 C ATOM 175 O LYS A 14 -6.151 1.561 11.920 1.00 0.00 O ATOM 176 CB LYS A 14 -8.179 -0.553 12.443 1.00 0.00 C ATOM 177 CG LYS A 14 -7.783 -0.357 13.921 1.00 0.00 C ATOM 178 CD LYS A 14 -8.998 -0.316 14.858 1.00 0.00 C ATOM 179 CE LYS A 14 -9.743 -1.659 14.935 1.00 0.00 C ATOM 180 NZ LYS A 14 -8.897 -2.746 15.479 1.00 0.00 N ATOM 0 H LYS A 14 -6.621 -2.513 12.347 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.368 -0.428 10.443 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.812 0.282 12.142 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.785 -1.456 12.365 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.121 -1.167 14.226 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -7.219 0.571 14.022 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.670 -0.031 15.858 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.687 0.456 14.517 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.628 -1.544 15.560 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.090 -1.936 13.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.493 -3.427 15.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.410 -3.231 14.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.192 -2.345 16.130 1.00 0.00 H new ATOM 194 N VAL A 15 -4.705 -0.142 11.929 1.00 0.00 N ATOM 195 CA VAL A 15 -3.580 0.650 12.340 1.00 0.00 C ATOM 196 C VAL A 15 -2.860 1.372 11.170 1.00 0.00 C ATOM 197 O VAL A 15 -1.893 0.896 10.597 1.00 0.00 O ATOM 198 CB VAL A 15 -2.624 -0.207 13.174 1.00 0.00 C ATOM 199 CG1 VAL A 15 -1.395 0.532 13.580 1.00 0.00 C ATOM 200 CG2 VAL A 15 -3.339 -0.735 14.389 1.00 0.00 C ATOM 0 H VAL A 15 -4.477 -1.121 11.757 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.962 1.460 12.961 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.301 -1.036 12.545 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.754 -0.124 14.169 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -0.858 0.861 12.691 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.673 1.400 14.178 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.654 -1.344 14.978 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.694 0.100 14.993 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.188 -1.343 14.076 1.00 0.00 H new ATOM 210 N TYR A 16 -3.457 2.443 10.780 1.00 0.00 N ATOM 211 CA TYR A 16 -2.924 3.425 9.861 1.00 0.00 C ATOM 212 C TYR A 16 -3.313 4.780 10.470 1.00 0.00 C ATOM 213 O TYR A 16 -4.351 4.850 11.201 1.00 0.00 O ATOM 214 CB TYR A 16 -3.583 3.247 8.482 1.00 0.00 C ATOM 215 CG TYR A 16 -5.071 3.587 8.427 1.00 0.00 C ATOM 216 CD1 TYR A 16 -6.033 2.669 8.828 1.00 0.00 C ATOM 217 CD2 TYR A 16 -5.504 4.838 7.989 1.00 0.00 C ATOM 218 CE1 TYR A 16 -7.374 2.984 8.801 1.00 0.00 C ATOM 219 CE2 TYR A 16 -6.844 5.157 7.954 1.00 0.00 C ATOM 220 CZ TYR A 16 -7.774 4.229 8.364 1.00 0.00 C ATOM 221 OH TYR A 16 -9.106 4.550 8.354 1.00 0.00 O ATOM 0 H TYR A 16 -4.392 2.685 11.107 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.847 3.335 9.722 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -3.056 3.872 7.761 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.450 2.213 8.164 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -5.724 1.691 9.167 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.776 5.570 7.672 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -8.108 2.259 9.121 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.162 6.129 7.607 1.00 0.00 H new ATOM 0 HH TYR A 16 -9.220 5.464 8.019 1.00 0.00 H new ATOM 231 N CYS A 17 -2.558 5.829 10.237 1.00 0.00 N ATOM 232 CA CYS A 17 -2.899 7.092 10.847 1.00 0.00 C ATOM 233 C CYS A 17 -3.371 8.170 9.887 1.00 0.00 C ATOM 234 O CYS A 17 -3.434 7.975 8.666 1.00 0.00 O ATOM 235 CB CYS A 17 -1.777 7.600 11.702 1.00 0.00 C ATOM 236 SG CYS A 17 -0.396 8.462 10.873 1.00 0.00 S ATOM 0 H CYS A 17 -1.726 5.836 9.646 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.765 6.869 11.470 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.201 8.280 12.441 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.363 6.753 12.249 1.00 0.00 H new ATOM 241 N THR A 18 -3.751 9.285 10.489 1.00 0.00 N ATOM 242 CA THR A 18 -4.260 10.466 9.848 1.00 0.00 C ATOM 243 C THR A 18 -3.240 11.575 9.715 1.00 0.00 C ATOM 244 O THR A 18 -2.122 11.506 10.235 1.00 0.00 O ATOM 245 CB THR A 18 -5.333 11.035 10.752 1.00 0.00 C ATOM 246 OG1 THR A 18 -4.832 11.070 12.115 1.00 0.00 O ATOM 247 CG2 THR A 18 -6.533 10.207 10.698 1.00 0.00 C ATOM 0 H THR A 18 -3.706 9.386 11.503 1.00 0.00 H new ATOM 0 HA THR A 18 -4.593 10.167 8.854 1.00 0.00 H new ATOM 0 HB THR A 18 -5.586 12.042 10.419 1.00 0.00 H new ATOM 0 HG1 THR A 18 -4.179 11.795 12.205 1.00 0.00 H new ATOM 0 HG21 THR A 18 -7.296 10.628 11.353 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.909 10.177 9.675 1.00 0.00 H new ATOM 0 HG23 THR A 18 -6.292 9.196 11.025 1.00 0.00 H new ATOM 255 N ARG A 19 -3.676 12.592 9.030 1.00 0.00 N ATOM 256 CA ARG A 19 -2.999 13.885 8.962 1.00 0.00 C ATOM 257 C ARG A 19 -4.010 14.958 9.354 1.00 0.00 C ATOM 258 O ARG A 19 -3.676 16.118 9.543 1.00 0.00 O ATOM 259 CB ARG A 19 -2.425 14.167 7.557 1.00 0.00 C ATOM 260 CG ARG A 19 -3.470 14.163 6.457 1.00 0.00 C ATOM 261 CD ARG A 19 -3.093 13.202 5.344 1.00 0.00 C ATOM 262 NE ARG A 19 -2.665 11.903 5.888 1.00 0.00 N ATOM 263 CZ ARG A 19 -3.460 10.874 6.205 1.00 0.00 C ATOM 264 NH1 ARG A 19 -4.783 10.973 6.128 1.00 0.00 N ATOM 265 NH2 ARG A 19 -2.907 9.786 6.700 1.00 0.00 N ATOM 0 H ARG A 19 -4.536 12.559 8.482 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.150 13.884 9.645 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -1.925 15.135 7.567 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -1.666 13.419 7.328 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.438 13.881 6.872 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.578 15.169 6.051 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.945 13.059 4.679 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.290 13.631 4.745 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.664 11.774 6.038 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.212 11.846 5.822 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.369 10.176 6.375 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.897 9.743 6.833 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.489 8.987 6.950 1.00 0.00 H new ATOM 279 N GLU A 20 -5.247 14.523 9.489 1.00 0.00 N ATOM 280 CA GLU A 20 -6.355 15.343 9.811 1.00 0.00 C ATOM 281 C GLU A 20 -6.507 15.301 11.313 1.00 0.00 C ATOM 282 O GLU A 20 -6.176 14.274 11.934 1.00 0.00 O ATOM 283 CB GLU A 20 -7.636 14.737 9.186 1.00 0.00 C ATOM 284 CG GLU A 20 -7.610 14.428 7.666 1.00 0.00 C ATOM 285 CD GLU A 20 -6.711 13.245 7.275 1.00 0.00 C ATOM 286 OE1 GLU A 20 -6.297 12.454 8.177 1.00 0.00 O ATOM 287 OE2 GLU A 20 -6.377 13.096 6.084 1.00 0.00 O ATOM 0 H GLU A 20 -5.498 13.542 9.368 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.208 16.358 9.441 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -7.863 13.811 9.714 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -8.461 15.423 9.376 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -8.627 14.222 7.332 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.273 15.317 7.132 1.00 0.00 H new ATOM 294 N SER A 21 -6.967 16.365 11.914 1.00 0.00 N ATOM 295 CA SER A 21 -7.197 16.337 13.323 1.00 0.00 C ATOM 296 C SER A 21 -8.573 15.806 13.626 1.00 0.00 C ATOM 297 O SER A 21 -9.588 16.479 13.454 1.00 0.00 O ATOM 298 CB SER A 21 -6.989 17.658 13.965 1.00 0.00 C ATOM 299 OG SER A 21 -5.695 18.167 13.667 1.00 0.00 O ATOM 0 H SER A 21 -7.186 17.248 11.453 1.00 0.00 H new ATOM 0 HA SER A 21 -6.455 15.662 13.750 1.00 0.00 H new ATOM 0 HB2 SER A 21 -7.749 18.359 13.619 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.108 17.565 15.044 1.00 0.00 H new ATOM 0 HG SER A 21 -5.579 19.039 14.098 1.00 0.00 H new ATOM 305 N ASN A 22 -8.574 14.593 13.994 1.00 0.00 N ATOM 306 CA ASN A 22 -9.769 13.841 14.294 1.00 0.00 C ATOM 307 C ASN A 22 -9.831 13.530 15.783 1.00 0.00 C ATOM 308 O ASN A 22 -9.197 12.568 16.229 1.00 0.00 O ATOM 309 CB ASN A 22 -9.815 12.544 13.459 1.00 0.00 C ATOM 310 CG ASN A 22 -11.085 11.728 13.681 1.00 0.00 C ATOM 311 OD1 ASN A 22 -11.139 10.865 14.532 1.00 0.00 O ATOM 312 ND2 ASN A 22 -12.108 11.998 12.903 1.00 0.00 N ATOM 0 H ASN A 22 -7.718 14.051 14.107 1.00 0.00 H new ATOM 0 HA ASN A 22 -10.639 14.443 14.031 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -9.735 12.798 12.402 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -8.949 11.930 13.706 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -12.978 11.476 13.005 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -12.032 12.730 12.196 1.00 0.00 H new ATOM 319 N PRO A 23 -10.514 14.349 16.593 1.00 0.00 N ATOM 320 CA PRO A 23 -10.629 14.074 18.015 1.00 0.00 C ATOM 321 C PRO A 23 -11.589 12.916 18.234 1.00 0.00 C ATOM 322 O PRO A 23 -12.740 12.961 17.793 1.00 0.00 O ATOM 323 CB PRO A 23 -11.216 15.377 18.596 1.00 0.00 C ATOM 324 CG PRO A 23 -11.165 16.373 17.480 1.00 0.00 C ATOM 325 CD PRO A 23 -11.209 15.577 16.212 1.00 0.00 C ATOM 0 HA PRO A 23 -9.682 13.798 18.480 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -12.239 15.227 18.941 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -10.637 15.719 19.454 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -12.006 17.064 17.536 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -10.256 16.972 17.533 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -12.232 15.382 15.889 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -10.708 16.090 15.391 1.00 0.00 H new ATOM 333 N HIS A 24 -11.124 11.902 18.897 1.00 0.00 N ATOM 334 CA HIS A 24 -11.844 10.716 19.119 1.00 0.00 C ATOM 335 C HIS A 24 -11.338 10.087 20.365 1.00 0.00 C ATOM 336 O HIS A 24 -10.127 10.047 20.632 1.00 0.00 O ATOM 337 CB HIS A 24 -11.697 9.860 17.868 1.00 0.00 C ATOM 338 CG HIS A 24 -10.374 9.225 17.551 1.00 0.00 C ATOM 339 ND1 HIS A 24 -9.373 9.867 16.881 1.00 0.00 N ATOM 340 CD2 HIS A 24 -9.954 7.951 17.721 1.00 0.00 C ATOM 341 CE1 HIS A 24 -8.409 8.998 16.654 1.00 0.00 C ATOM 342 NE2 HIS A 24 -8.704 7.810 17.140 1.00 0.00 N ATOM 0 H HIS A 24 -10.191 11.892 19.310 1.00 0.00 H new ATOM 0 HA HIS A 24 -12.911 10.875 19.276 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.435 9.060 17.933 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -11.973 10.480 17.015 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -9.372 10.849 16.604 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -10.503 7.171 18.227 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -7.491 9.231 16.134 1.00 0.00 H new ATOM 350 N CYS A 25 -12.250 9.701 21.150 1.00 0.00 N ATOM 351 CA CYS A 25 -11.986 9.085 22.387 1.00 0.00 C ATOM 352 C CYS A 25 -11.977 7.633 22.151 1.00 0.00 C ATOM 353 O CYS A 25 -12.998 7.050 21.800 1.00 0.00 O ATOM 354 CB CYS A 25 -13.068 9.404 23.410 1.00 0.00 C ATOM 355 SG CYS A 25 -12.809 8.536 25.014 1.00 0.00 S ATOM 0 H CYS A 25 -13.244 9.806 20.947 1.00 0.00 H new ATOM 0 HA CYS A 25 -11.036 9.447 22.779 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -13.092 10.480 23.584 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -14.040 9.125 23.003 1.00 0.00 H new ATOM 360 N GLY A 26 -10.868 7.047 22.314 1.00 0.00 N ATOM 361 CA GLY A 26 -10.740 5.678 22.088 1.00 0.00 C ATOM 362 C GLY A 26 -11.530 4.883 23.074 1.00 0.00 C ATOM 363 O GLY A 26 -11.767 5.318 24.212 1.00 0.00 O ATOM 0 H GLY A 26 -10.011 7.512 22.613 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -11.075 5.442 21.078 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -9.689 5.395 22.150 1.00 0.00 H new ATOM 367 N SER A 27 -12.002 3.789 22.617 1.00 0.00 N ATOM 368 CA SER A 27 -12.692 2.786 23.412 1.00 0.00 C ATOM 369 C SER A 27 -11.931 2.510 24.723 1.00 0.00 C ATOM 370 O SER A 27 -12.535 2.493 25.797 1.00 0.00 O ATOM 371 CB SER A 27 -12.853 1.505 22.595 1.00 0.00 C ATOM 372 OG SER A 27 -11.606 1.120 22.042 1.00 0.00 O ATOM 0 H SER A 27 -11.927 3.532 21.633 1.00 0.00 H new ATOM 0 HA SER A 27 -13.681 3.161 23.676 1.00 0.00 H new ATOM 0 HB2 SER A 27 -13.241 0.707 23.228 1.00 0.00 H new ATOM 0 HB3 SER A 27 -13.580 1.662 21.798 1.00 0.00 H new ATOM 0 HG SER A 27 -11.633 0.170 21.803 1.00 0.00 H new ATOM 378 N ASP A 28 -10.590 2.439 24.619 1.00 0.00 N ATOM 379 CA ASP A 28 -9.678 2.237 25.766 1.00 0.00 C ATOM 380 C ASP A 28 -9.557 3.448 26.629 1.00 0.00 C ATOM 381 O ASP A 28 -8.790 3.487 27.566 1.00 0.00 O ATOM 382 CB ASP A 28 -8.300 1.680 25.357 1.00 0.00 C ATOM 383 CG ASP A 28 -8.304 0.176 25.082 1.00 0.00 C ATOM 384 OD1 ASP A 28 -8.112 -0.612 26.026 1.00 0.00 O ATOM 385 OD2 ASP A 28 -8.468 -0.253 23.910 1.00 0.00 O ATOM 0 H ASP A 28 -10.102 2.521 23.727 1.00 0.00 H new ATOM 0 HA ASP A 28 -10.150 1.465 26.374 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -7.957 2.203 24.464 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -7.582 1.894 26.148 1.00 0.00 H new ATOM 390 N GLY A 29 -10.306 4.453 26.292 1.00 0.00 N ATOM 391 CA GLY A 29 -10.357 5.635 27.101 1.00 0.00 C ATOM 392 C GLY A 29 -9.440 6.646 26.582 1.00 0.00 C ATOM 393 O GLY A 29 -9.579 7.832 26.838 1.00 0.00 O ATOM 0 H GLY A 29 -10.893 4.479 25.459 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -11.373 6.030 27.116 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -10.095 5.391 28.130 1.00 0.00 H new ATOM 397 N GLN A 30 -8.529 6.175 25.811 1.00 0.00 N ATOM 398 CA GLN A 30 -7.518 7.009 25.281 1.00 0.00 C ATOM 399 C GLN A 30 -7.969 7.903 24.232 1.00 0.00 C ATOM 400 O GLN A 30 -8.456 7.501 23.211 1.00 0.00 O ATOM 401 CB GLN A 30 -6.340 6.255 24.867 1.00 0.00 C ATOM 402 CG GLN A 30 -5.711 5.703 26.048 1.00 0.00 C ATOM 403 CD GLN A 30 -4.513 4.823 25.735 1.00 0.00 C ATOM 404 OE1 GLN A 30 -3.397 5.295 25.638 1.00 0.00 O ATOM 405 NE2 GLN A 30 -4.739 3.536 25.606 1.00 0.00 N ATOM 0 H GLN A 30 -8.465 5.197 25.530 1.00 0.00 H new ATOM 0 HA GLN A 30 -7.231 7.653 26.112 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.623 5.457 24.180 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.644 6.902 24.334 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.394 6.519 26.697 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.446 5.120 26.604 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.688 3.174 25.693 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.965 2.899 25.418 1.00 0.00 H new ATOM 414 N THR A 31 -7.752 9.104 24.490 1.00 0.00 N ATOM 415 CA THR A 31 -8.176 10.150 23.611 1.00 0.00 C ATOM 416 C THR A 31 -7.000 10.874 23.098 1.00 0.00 C ATOM 417 O THR A 31 -6.164 11.347 23.874 1.00 0.00 O ATOM 418 CB THR A 31 -9.063 11.193 24.296 1.00 0.00 C ATOM 419 OG1 THR A 31 -10.257 10.587 24.822 1.00 0.00 O ATOM 420 CG2 THR A 31 -9.416 12.332 23.301 1.00 0.00 C ATOM 0 H THR A 31 -7.267 9.428 25.327 1.00 0.00 H new ATOM 0 HA THR A 31 -8.746 9.661 22.821 1.00 0.00 H new ATOM 0 HB THR A 31 -8.510 11.620 25.132 1.00 0.00 H new ATOM 0 HG1 THR A 31 -10.293 10.723 25.792 1.00 0.00 H new ATOM 0 HG21 THR A 31 -10.047 13.068 23.799 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.500 12.813 22.958 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.949 11.916 22.446 1.00 0.00 H new ATOM 428 N TYR A 32 -6.936 10.994 21.829 1.00 0.00 N ATOM 429 CA TYR A 32 -5.923 11.759 21.233 1.00 0.00 C ATOM 430 C TYR A 32 -6.472 12.650 20.164 1.00 0.00 C ATOM 431 O TYR A 32 -7.600 12.477 19.695 1.00 0.00 O ATOM 432 CB TYR A 32 -4.744 10.925 20.749 1.00 0.00 C ATOM 433 CG TYR A 32 -3.725 10.573 21.830 1.00 0.00 C ATOM 434 CD1 TYR A 32 -3.932 9.519 22.717 1.00 0.00 C ATOM 435 CD2 TYR A 32 -2.550 11.300 21.948 1.00 0.00 C ATOM 436 CE1 TYR A 32 -2.998 9.205 23.684 1.00 0.00 C ATOM 437 CE2 TYR A 32 -1.611 10.990 22.909 1.00 0.00 C ATOM 438 CZ TYR A 32 -1.839 9.944 23.774 1.00 0.00 C ATOM 439 OH TYR A 32 -0.899 9.629 24.722 1.00 0.00 O ATOM 0 H TYR A 32 -7.588 10.562 21.175 1.00 0.00 H new ATOM 0 HA TYR A 32 -5.517 12.400 22.015 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -5.125 10.001 20.313 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -4.235 11.468 19.952 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -4.839 8.937 22.647 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.367 12.124 21.275 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -3.175 8.386 24.365 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.700 11.566 22.983 1.00 0.00 H new ATOM 0 HH TYR A 32 -0.142 10.247 24.650 1.00 0.00 H new ATOM 449 N GLY A 33 -5.679 13.632 19.860 1.00 0.00 N ATOM 450 CA GLY A 33 -5.967 14.649 18.855 1.00 0.00 C ATOM 451 C GLY A 33 -6.307 14.100 17.481 1.00 0.00 C ATOM 452 O GLY A 33 -7.046 14.738 16.737 1.00 0.00 O ATOM 0 H GLY A 33 -4.775 13.765 20.314 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -6.799 15.261 19.204 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -5.103 15.308 18.765 1.00 0.00 H new ATOM 456 N ASN A 34 -5.729 12.959 17.116 1.00 0.00 N ATOM 457 CA ASN A 34 -6.067 12.310 15.884 1.00 0.00 C ATOM 458 C ASN A 34 -5.605 10.883 15.925 1.00 0.00 C ATOM 459 O ASN A 34 -5.108 10.423 16.945 1.00 0.00 O ATOM 460 CB ASN A 34 -5.546 13.071 14.635 1.00 0.00 C ATOM 461 CG ASN A 34 -4.034 13.191 14.476 1.00 0.00 C ATOM 462 OD1 ASN A 34 -3.276 12.329 14.871 1.00 0.00 O ATOM 463 ND2 ASN A 34 -3.602 14.256 13.850 1.00 0.00 N ATOM 0 H ASN A 34 -5.022 12.474 17.669 1.00 0.00 H new ATOM 0 HA ASN A 34 -7.152 12.320 15.782 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -5.941 12.576 13.748 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -5.965 14.077 14.652 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -2.603 14.379 13.682 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -4.264 14.963 13.530 1.00 0.00 H new ATOM 470 N LYS A 35 -5.761 10.183 14.840 1.00 0.00 N ATOM 471 CA LYS A 35 -5.407 8.773 14.785 1.00 0.00 C ATOM 472 C LYS A 35 -3.933 8.566 14.885 1.00 0.00 C ATOM 473 O LYS A 35 -3.468 7.693 15.567 1.00 0.00 O ATOM 474 CB LYS A 35 -5.975 8.141 13.534 1.00 0.00 C ATOM 475 CG LYS A 35 -5.764 6.651 13.380 1.00 0.00 C ATOM 476 CD LYS A 35 -6.604 5.842 14.345 1.00 0.00 C ATOM 477 CE LYS A 35 -6.437 4.357 14.073 1.00 0.00 C ATOM 478 NZ LYS A 35 -6.738 4.029 12.657 1.00 0.00 N ATOM 0 H LYS A 35 -6.133 10.559 13.968 1.00 0.00 H new ATOM 0 HA LYS A 35 -5.849 8.279 15.650 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -7.046 8.339 13.507 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.537 8.640 12.670 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -6.006 6.357 12.359 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.711 6.419 13.538 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.309 6.066 15.370 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -7.653 6.121 14.247 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -5.417 4.055 14.309 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -7.098 3.789 14.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -6.831 2.999 12.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -7.628 4.488 12.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -5.966 4.370 12.050 1.00 0.00 H new ATOM 492 N CYS A 36 -3.247 9.362 14.214 1.00 0.00 N ATOM 493 CA CYS A 36 -1.769 9.318 14.179 1.00 0.00 C ATOM 494 C CYS A 36 -1.181 9.592 15.519 1.00 0.00 C ATOM 495 O CYS A 36 -0.143 9.018 15.918 1.00 0.00 O ATOM 496 CB CYS A 36 -1.257 10.298 13.163 1.00 0.00 C ATOM 497 SG CYS A 36 0.275 9.764 12.316 1.00 0.00 S ATOM 0 H CYS A 36 -3.650 10.102 13.640 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.463 8.312 13.892 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.032 10.469 12.416 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.073 11.253 13.655 1.00 0.00 H new ATOM 502 N ALA A 37 -1.874 10.402 16.209 1.00 0.00 N ATOM 503 CA ALA A 37 -1.545 10.811 17.543 1.00 0.00 C ATOM 504 C ALA A 37 -1.340 9.599 18.442 1.00 0.00 C ATOM 505 O ALA A 37 -0.360 9.534 19.186 1.00 0.00 O ATOM 506 CB ALA A 37 -2.634 11.691 18.059 1.00 0.00 C ATOM 0 H ALA A 37 -2.731 10.829 15.858 1.00 0.00 H new ATOM 0 HA ALA A 37 -0.609 11.369 17.537 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -2.395 12.009 19.074 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.729 12.567 17.417 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.575 11.141 18.063 1.00 0.00 H new ATOM 512 N PHE A 38 -2.204 8.599 18.336 1.00 0.00 N ATOM 513 CA PHE A 38 -1.990 7.405 19.154 1.00 0.00 C ATOM 514 C PHE A 38 -2.117 6.100 18.383 1.00 0.00 C ATOM 515 O PHE A 38 -2.341 5.080 18.964 1.00 0.00 O ATOM 516 CB PHE A 38 -2.852 7.398 20.425 1.00 0.00 C ATOM 517 CG PHE A 38 -4.334 7.160 20.267 1.00 0.00 C ATOM 518 CD1 PHE A 38 -5.088 7.849 19.340 1.00 0.00 C ATOM 519 CD2 PHE A 38 -4.972 6.264 21.104 1.00 0.00 C ATOM 520 CE1 PHE A 38 -6.440 7.646 19.250 1.00 0.00 C ATOM 521 CE2 PHE A 38 -6.323 6.053 21.014 1.00 0.00 C ATOM 522 CZ PHE A 38 -7.063 6.746 20.087 1.00 0.00 C ATOM 0 H PHE A 38 -3.021 8.582 17.726 1.00 0.00 H new ATOM 0 HA PHE A 38 -0.948 7.466 19.468 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -2.459 6.631 21.093 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.718 8.357 20.926 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.608 8.555 18.679 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -4.397 5.722 21.840 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -7.019 8.193 18.521 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -6.805 5.344 21.670 1.00 0.00 H new ATOM 0 HZ PHE A 38 -8.129 6.586 20.015 1.00 0.00 H new ATOM 532 N CYS A 39 -1.873 6.137 17.089 1.00 0.00 N ATOM 533 CA CYS A 39 -1.928 4.933 16.223 1.00 0.00 C ATOM 534 C CYS A 39 -1.037 3.857 16.771 1.00 0.00 C ATOM 535 O CYS A 39 -1.455 2.745 16.956 1.00 0.00 O ATOM 536 CB CYS A 39 -1.531 5.303 14.792 1.00 0.00 C ATOM 537 SG CYS A 39 -1.728 3.967 13.581 1.00 0.00 S ATOM 0 H CYS A 39 -1.629 6.992 16.590 1.00 0.00 H new ATOM 0 HA CYS A 39 -2.948 4.548 16.207 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -2.130 6.156 14.472 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.490 5.626 14.790 1.00 0.00 H new ATOM 542 N LYS A 40 0.139 4.254 17.139 1.00 0.00 N ATOM 543 CA LYS A 40 1.150 3.436 17.687 1.00 0.00 C ATOM 544 C LYS A 40 0.858 2.927 19.049 1.00 0.00 C ATOM 545 O LYS A 40 1.402 1.950 19.505 1.00 0.00 O ATOM 546 CB LYS A 40 2.431 4.176 17.637 1.00 0.00 C ATOM 547 CG LYS A 40 2.447 5.713 17.900 1.00 0.00 C ATOM 548 CD LYS A 40 2.210 6.125 19.349 1.00 0.00 C ATOM 549 CE LYS A 40 2.676 7.577 19.589 1.00 0.00 C ATOM 550 NZ LYS A 40 2.055 8.568 18.656 1.00 0.00 N ATOM 0 H LYS A 40 0.429 5.228 17.055 1.00 0.00 H new ATOM 0 HA LYS A 40 1.209 2.533 17.079 1.00 0.00 H new ATOM 0 HB2 LYS A 40 3.102 3.715 18.362 1.00 0.00 H new ATOM 0 HB3 LYS A 40 2.865 4.010 16.651 1.00 0.00 H new ATOM 0 HG2 LYS A 40 3.410 6.111 17.579 1.00 0.00 H new ATOM 0 HG3 LYS A 40 1.685 6.180 17.277 1.00 0.00 H new ATOM 0 HD2 LYS A 40 1.151 6.034 19.589 1.00 0.00 H new ATOM 0 HD3 LYS A 40 2.747 5.451 20.016 1.00 0.00 H new ATOM 0 HE2 LYS A 40 2.441 7.860 20.615 1.00 0.00 H new ATOM 0 HE3 LYS A 40 3.760 7.623 19.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 2.474 9.506 18.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 2.228 8.275 17.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 1.030 8.613 18.829 1.00 0.00 H new ATOM 564 N ALA A 41 0.105 3.625 19.676 1.00 0.00 N ATOM 565 CA ALA A 41 -0.402 3.254 20.957 1.00 0.00 C ATOM 566 C ALA A 41 -1.575 2.331 20.824 1.00 0.00 C ATOM 567 O ALA A 41 -1.850 1.570 21.729 1.00 0.00 O ATOM 568 CB ALA A 41 -0.877 4.404 21.603 1.00 0.00 C ATOM 0 H ALA A 41 -0.229 4.530 19.345 1.00 0.00 H new ATOM 0 HA ALA A 41 0.402 2.767 21.509 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -1.268 4.135 22.584 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -0.062 5.118 21.720 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -1.671 4.854 21.007 1.00 0.00 H new ATOM 574 N ILE A 42 -2.285 2.408 19.702 1.00 0.00 N ATOM 575 CA ILE A 42 -3.403 1.489 19.446 1.00 0.00 C ATOM 576 C ILE A 42 -2.829 0.176 19.326 1.00 0.00 C ATOM 577 O ILE A 42 -3.284 -0.781 19.921 1.00 0.00 O ATOM 578 CB ILE A 42 -4.106 1.898 18.171 1.00 0.00 C ATOM 579 CG1 ILE A 42 -4.872 3.112 18.520 1.00 0.00 C ATOM 580 CG2 ILE A 42 -4.981 0.777 17.649 1.00 0.00 C ATOM 581 CD1 ILE A 42 -5.040 4.078 17.434 1.00 0.00 C ATOM 0 H ILE A 42 -2.114 3.087 18.960 1.00 0.00 H new ATOM 0 HA ILE A 42 -4.143 1.507 20.247 1.00 0.00 H new ATOM 0 HB ILE A 42 -3.409 2.106 17.360 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -5.859 2.811 18.872 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.374 3.609 19.353 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -5.475 1.098 16.732 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -4.366 -0.099 17.443 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -5.733 0.524 18.396 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -5.615 4.932 17.792 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -4.061 4.417 17.094 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -5.569 3.606 16.606 1.00 0.00 H new ATOM 593 N VAL A 43 -1.762 0.200 18.637 1.00 0.00 N ATOM 594 CA VAL A 43 -0.872 -0.907 18.464 1.00 0.00 C ATOM 595 C VAL A 43 -0.532 -1.525 19.806 1.00 0.00 C ATOM 596 O VAL A 43 -0.618 -2.730 19.993 1.00 0.00 O ATOM 597 CB VAL A 43 0.410 -0.385 17.865 1.00 0.00 C ATOM 598 CG1 VAL A 43 1.414 -1.474 17.667 1.00 0.00 C ATOM 599 CG2 VAL A 43 0.104 0.305 16.590 1.00 0.00 C ATOM 0 H VAL A 43 -1.453 1.037 18.142 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.346 -1.653 17.826 1.00 0.00 H new ATOM 0 HB VAL A 43 0.858 0.325 18.560 1.00 0.00 H new ATOM 0 HG11 VAL A 43 2.323 -1.057 17.234 1.00 0.00 H new ATOM 0 HG12 VAL A 43 1.648 -1.933 18.628 1.00 0.00 H new ATOM 0 HG13 VAL A 43 1.005 -2.228 16.995 1.00 0.00 H new ATOM 0 HG21 VAL A 43 1.027 0.685 16.151 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -0.364 -0.397 15.900 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -0.576 1.135 16.780 1.00 0.00 H new ATOM 609 N LYS A 44 -0.247 -0.669 20.752 1.00 0.00 N ATOM 610 CA LYS A 44 0.229 -1.108 22.032 1.00 0.00 C ATOM 611 C LYS A 44 -0.886 -1.526 22.940 1.00 0.00 C ATOM 612 O LYS A 44 -0.738 -2.408 23.765 1.00 0.00 O ATOM 613 CB LYS A 44 1.074 -0.039 22.610 1.00 0.00 C ATOM 614 CG LYS A 44 2.377 0.096 21.823 1.00 0.00 C ATOM 615 CD LYS A 44 3.193 1.310 22.196 1.00 0.00 C ATOM 616 CE LYS A 44 4.447 1.405 21.317 1.00 0.00 C ATOM 617 NZ LYS A 44 4.123 1.333 19.866 1.00 0.00 N ATOM 0 H LYS A 44 -0.338 0.342 20.656 1.00 0.00 H new ATOM 0 HA LYS A 44 0.835 -2.006 21.907 1.00 0.00 H new ATOM 0 HB2 LYS A 44 0.534 0.908 22.596 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.294 -0.265 23.653 1.00 0.00 H new ATOM 0 HG2 LYS A 44 2.980 -0.798 21.982 1.00 0.00 H new ATOM 0 HG3 LYS A 44 2.145 0.139 20.759 1.00 0.00 H new ATOM 0 HD2 LYS A 44 2.590 2.211 22.079 1.00 0.00 H new ATOM 0 HD3 LYS A 44 3.481 1.254 23.246 1.00 0.00 H new ATOM 0 HE2 LYS A 44 4.965 2.341 21.526 1.00 0.00 H new ATOM 0 HE3 LYS A 44 5.132 0.597 21.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 4.752 1.971 19.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 4.256 0.358 19.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 3.134 1.619 19.716 1.00 0.00 H new ATOM 631 N SER A 45 -1.995 -0.903 22.767 1.00 0.00 N ATOM 632 CA SER A 45 -3.184 -1.259 23.493 1.00 0.00 C ATOM 633 C SER A 45 -3.892 -2.485 22.853 1.00 0.00 C ATOM 634 O SER A 45 -5.024 -2.815 23.228 1.00 0.00 O ATOM 635 CB SER A 45 -4.118 -0.079 23.540 1.00 0.00 C ATOM 636 OG SER A 45 -3.450 1.084 24.026 1.00 0.00 O ATOM 0 H SER A 45 -2.116 -0.126 22.117 1.00 0.00 H new ATOM 0 HA SER A 45 -2.899 -1.537 24.508 1.00 0.00 H new ATOM 0 HB2 SER A 45 -4.515 0.115 22.543 1.00 0.00 H new ATOM 0 HB3 SER A 45 -4.968 -0.309 24.182 1.00 0.00 H new ATOM 0 HG SER A 45 -2.839 1.421 23.338 1.00 0.00 H new ATOM 642 N GLY A 46 -3.241 -3.125 21.873 1.00 0.00 N ATOM 643 CA GLY A 46 -3.724 -4.336 21.315 1.00 0.00 C ATOM 644 C GLY A 46 -4.478 -4.217 20.040 1.00 0.00 C ATOM 645 O GLY A 46 -5.012 -5.189 19.554 1.00 0.00 O ATOM 0 H GLY A 46 -2.367 -2.795 21.464 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.875 -5.000 21.150 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -4.368 -4.819 22.050 1.00 0.00 H new ATOM 649 N GLY A 47 -4.582 -3.033 19.539 1.00 0.00 N ATOM 650 CA GLY A 47 -5.341 -2.793 18.332 1.00 0.00 C ATOM 651 C GLY A 47 -6.801 -2.676 18.659 1.00 0.00 C ATOM 652 O GLY A 47 -7.625 -2.332 17.814 1.00 0.00 O ATOM 0 H GLY A 47 -4.151 -2.201 19.942 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -4.994 -1.879 17.850 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -5.182 -3.607 17.625 1.00 0.00 H new ATOM 656 N LYS A 48 -7.101 -2.938 19.923 1.00 0.00 N ATOM 657 CA LYS A 48 -8.429 -2.911 20.469 1.00 0.00 C ATOM 658 C LYS A 48 -9.086 -1.579 20.375 1.00 0.00 C ATOM 659 O LYS A 48 -10.322 -1.502 20.375 1.00 0.00 O ATOM 660 CB LYS A 48 -8.368 -3.296 21.910 1.00 0.00 C ATOM 661 CG LYS A 48 -8.063 -4.747 22.181 1.00 0.00 C ATOM 662 CD LYS A 48 -7.231 -4.938 23.457 1.00 0.00 C ATOM 663 CE LYS A 48 -7.785 -4.222 24.722 1.00 0.00 C ATOM 664 NZ LYS A 48 -7.502 -2.755 24.732 1.00 0.00 N ATOM 0 H LYS A 48 -6.391 -3.183 20.614 1.00 0.00 H new ATOM 0 HA LYS A 48 -9.022 -3.610 19.879 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -7.609 -2.686 22.399 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -9.323 -3.050 22.375 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -8.997 -5.302 22.272 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -7.524 -5.168 21.332 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -7.156 -6.005 23.666 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -6.219 -4.578 23.269 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -8.862 -4.379 24.780 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -7.348 -4.677 25.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -7.476 -2.413 25.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -6.583 -2.576 24.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -8.249 -2.254 24.210 1.00 0.00 H new ATOM 678 N ILE A 49 -8.304 -0.531 20.326 1.00 0.00 N ATOM 679 CA ILE A 49 -8.895 0.754 20.360 1.00 0.00 C ATOM 680 C ILE A 49 -9.727 1.044 19.116 1.00 0.00 C ATOM 681 O ILE A 49 -9.285 0.931 17.971 1.00 0.00 O ATOM 682 CB ILE A 49 -7.893 1.841 20.564 1.00 0.00 C ATOM 683 CG1 ILE A 49 -6.907 1.431 21.651 1.00 0.00 C ATOM 684 CG2 ILE A 49 -8.633 3.126 20.952 1.00 0.00 C ATOM 685 CD1 ILE A 49 -5.798 2.397 21.860 1.00 0.00 C ATOM 0 H ILE A 49 -7.286 -0.552 20.264 1.00 0.00 H new ATOM 0 HA ILE A 49 -9.561 0.741 21.223 1.00 0.00 H new ATOM 0 HB ILE A 49 -7.332 2.017 19.646 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -7.448 1.307 22.589 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -6.485 0.459 21.396 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -7.912 3.929 21.104 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -9.323 3.404 20.155 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -9.191 2.960 21.873 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -5.141 2.032 22.650 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -5.230 2.504 20.936 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -6.208 3.365 22.148 1.00 0.00 H new ATOM 697 N SER A 50 -10.904 1.390 19.408 1.00 0.00 N ATOM 698 CA SER A 50 -11.935 1.769 18.514 1.00 0.00 C ATOM 699 C SER A 50 -12.470 3.040 19.093 1.00 0.00 C ATOM 700 O SER A 50 -11.894 3.554 20.037 1.00 0.00 O ATOM 701 CB SER A 50 -13.009 0.689 18.491 1.00 0.00 C ATOM 702 OG SER A 50 -12.441 -0.573 18.160 1.00 0.00 O ATOM 0 H SER A 50 -11.216 1.423 20.379 1.00 0.00 H new ATOM 0 HA SER A 50 -11.592 1.899 17.487 1.00 0.00 H new ATOM 0 HB2 SER A 50 -13.495 0.631 19.465 1.00 0.00 H new ATOM 0 HB3 SER A 50 -13.779 0.949 17.765 1.00 0.00 H new ATOM 0 HG SER A 50 -11.882 -0.885 18.902 1.00 0.00 H new ATOM 708 N LEU A 51 -13.477 3.587 18.558 1.00 0.00 N ATOM 709 CA LEU A 51 -13.967 4.724 19.038 1.00 0.00 C ATOM 710 C LEU A 51 -15.130 4.621 20.034 1.00 0.00 C ATOM 711 O LEU A 51 -15.972 3.750 19.936 1.00 0.00 O ATOM 712 CB LEU A 51 -14.376 5.535 17.928 1.00 0.00 C ATOM 713 CG LEU A 51 -14.742 6.844 18.355 1.00 0.00 C ATOM 714 CD1 LEU A 51 -13.544 7.467 18.942 1.00 0.00 C ATOM 715 CD2 LEU A 51 -15.272 7.573 17.266 1.00 0.00 C ATOM 0 H LEU A 51 -13.973 3.214 17.748 1.00 0.00 H new ATOM 0 HA LEU A 51 -13.155 5.155 19.624 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -13.565 5.599 17.203 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -15.219 5.065 17.422 1.00 0.00 H new ATOM 0 HG LEU A 51 -15.526 6.821 19.112 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -13.787 8.474 19.281 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -13.202 6.871 19.788 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -12.755 7.517 18.191 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -15.550 8.573 17.599 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -14.522 7.648 16.479 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -16.153 7.061 16.880 1.00 0.00 H new ATOM 727 N LYS A 52 -15.071 5.499 21.033 1.00 0.00 N ATOM 728 CA LYS A 52 -16.225 5.811 21.868 1.00 0.00 C ATOM 729 C LYS A 52 -17.093 6.717 21.088 1.00 0.00 C ATOM 730 O LYS A 52 -18.195 6.389 20.682 1.00 0.00 O ATOM 731 CB LYS A 52 -15.881 6.630 23.110 1.00 0.00 C ATOM 732 CG LYS A 52 -14.945 6.057 24.074 1.00 0.00 C ATOM 733 CD LYS A 52 -15.557 4.929 24.885 1.00 0.00 C ATOM 734 CE LYS A 52 -15.048 4.971 26.323 1.00 0.00 C ATOM 735 NZ LYS A 52 -13.572 4.942 26.409 1.00 0.00 N ATOM 0 H LYS A 52 -14.225 6.011 21.284 1.00 0.00 H new ATOM 0 HA LYS A 52 -16.663 4.857 22.161 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -15.474 7.585 22.778 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -16.811 6.845 23.636 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -14.068 5.684 23.545 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -14.601 6.840 24.750 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -16.644 5.013 24.875 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -15.307 3.970 24.432 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -15.418 5.874 26.808 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -15.456 4.123 26.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -13.270 5.337 27.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -13.239 3.960 26.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -13.168 5.509 25.636 1.00 0.00 H new ATOM 749 N HIS A 53 -16.530 7.857 20.861 1.00 0.00 N ATOM 750 CA HIS A 53 -17.242 8.973 20.268 1.00 0.00 C ATOM 751 C HIS A 53 -16.215 10.029 19.861 1.00 0.00 C ATOM 752 O HIS A 53 -15.109 10.056 20.431 1.00 0.00 O ATOM 753 CB HIS A 53 -18.213 9.558 21.345 1.00 0.00 C ATOM 754 CG HIS A 53 -19.201 10.589 20.858 1.00 0.00 C ATOM 755 ND1 HIS A 53 -18.973 11.949 20.860 1.00 0.00 N ATOM 756 CD2 HIS A 53 -20.452 10.428 20.362 1.00 0.00 C ATOM 757 CE1 HIS A 53 -20.061 12.554 20.386 1.00 0.00 C ATOM 758 NE2 HIS A 53 -20.990 11.676 20.065 1.00 0.00 N ATOM 0 H HIS A 53 -15.554 8.056 21.079 1.00 0.00 H new ATOM 0 HA HIS A 53 -17.812 8.662 19.393 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -18.769 8.733 21.790 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -17.615 10.004 22.140 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -18.119 12.412 21.171 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -20.952 9.481 20.220 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -20.168 13.623 20.279 1.00 0.00 H new ATOM 766 N PRO A 54 -16.503 10.838 18.815 1.00 0.00 N ATOM 767 CA PRO A 54 -15.660 11.973 18.457 1.00 0.00 C ATOM 768 C PRO A 54 -15.586 12.979 19.614 1.00 0.00 C ATOM 769 O PRO A 54 -16.592 13.273 20.272 1.00 0.00 O ATOM 770 CB PRO A 54 -16.364 12.600 17.240 1.00 0.00 C ATOM 771 CG PRO A 54 -17.742 12.034 17.245 1.00 0.00 C ATOM 772 CD PRO A 54 -17.630 10.680 17.874 1.00 0.00 C ATOM 0 HA PRO A 54 -14.634 11.677 18.240 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -16.386 13.687 17.316 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -15.842 12.355 16.315 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -18.423 12.671 17.809 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -18.138 11.962 16.232 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -18.548 10.398 18.389 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -17.430 9.907 17.132 1.00 0.00 H new ATOM 780 N GLY A 55 -14.421 13.489 19.842 1.00 0.00 N ATOM 781 CA GLY A 55 -14.201 14.375 20.942 1.00 0.00 C ATOM 782 C GLY A 55 -13.581 13.635 22.092 1.00 0.00 C ATOM 783 O GLY A 55 -13.520 12.408 22.077 1.00 0.00 O ATOM 0 H GLY A 55 -13.594 13.305 19.273 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -13.550 15.193 20.634 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -15.146 14.820 21.254 1.00 0.00 H new ATOM 787 N LYS A 56 -13.034 14.370 23.027 1.00 0.00 N ATOM 788 CA LYS A 56 -12.484 13.816 24.212 1.00 0.00 C ATOM 789 C LYS A 56 -13.442 13.129 25.102 1.00 0.00 C ATOM 790 O LYS A 56 -14.654 13.308 25.057 1.00 0.00 O ATOM 791 CB LYS A 56 -11.899 14.889 25.099 1.00 0.00 C ATOM 792 CG LYS A 56 -10.654 15.555 24.667 1.00 0.00 C ATOM 793 CD LYS A 56 -10.139 16.513 25.766 1.00 0.00 C ATOM 794 CE LYS A 56 -9.613 15.795 27.072 1.00 0.00 C ATOM 795 NZ LYS A 56 -10.652 15.058 27.897 1.00 0.00 N ATOM 0 H LYS A 56 -12.963 15.386 22.974 1.00 0.00 H new ATOM 0 HA LYS A 56 -11.759 13.105 23.815 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -12.658 15.659 25.233 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -11.717 14.447 26.079 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -9.894 14.807 24.444 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -10.833 16.111 23.747 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -9.334 17.120 25.352 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -10.944 17.195 26.041 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -8.838 15.085 26.784 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -9.139 16.544 27.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -10.539 15.308 28.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -11.604 15.328 27.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -10.525 14.033 27.779 1.00 0.00 H new ATOM 809 N CYS A 57 -12.819 12.384 25.922 1.00 0.00 N ATOM 810 CA CYS A 57 -13.362 11.948 27.148 1.00 0.00 C ATOM 811 C CYS A 57 -12.566 12.767 28.154 1.00 0.00 C ATOM 812 O CYS A 57 -11.378 12.462 28.366 1.00 0.00 O ATOM 813 CB CYS A 57 -13.172 10.439 27.370 1.00 0.00 C ATOM 814 SG CYS A 57 -14.167 9.359 26.260 1.00 0.00 S ATOM 815 OXT CYS A 57 -13.030 13.853 28.553 1.00 0.00 O ATOM 0 H CYS A 57 -11.873 12.043 25.753 1.00 0.00 H new ATOM 0 HA CYS A 57 -14.441 12.089 27.215 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -12.117 10.197 27.238 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -13.426 10.204 28.404 1.00 0.00 H new TER 820 CYS A 57