USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 360 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 39 HIS : no HD1:sc= 1 K(o=1.5,f=-7.9!) USER MOD Set 1.2: A 46 HIS : no HD1:sc= 0.467 K(o=1.5,f=-7.8!) USER MOD Single : A 1 ALA N :NH3+ 135:sc= 0.0715 (180deg=0) USER MOD Single : A 2 HIS : no HD1:sc= -1.74 X(o=-1.7,f=-1.4) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -161:sc= -0.0831 (180deg=-0.443) USER MOD Single : A 21 LYS NZ :NH3+ -178:sc= 1.23 (180deg=1.19) USER MOD Single : A 22 SER OG : rot 25:sc= -0.608 USER MOD Single : A 25 LYS NZ :NH3+ -163:sc= -0.0642 (180deg=-0.432) USER MOD Single : A 27 HIS : no HD1:sc= -2.19 K(o=-2.2,f=-0.29) USER MOD Single : A 28 TYR OH : rot 180:sc= -1.36! USER MOD Single : A 29 HIS : no HD1:sc= -0.014 X(o=-0.014,f=-0.0041) USER MOD Single : A 30 HIS : no HD1:sc= -0.0732 X(o=-0.073,f=-0.0042) USER MOD Single : A 33 LYS NZ :NH3+ -156:sc= 1.11 (180deg=0.696) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HE2:sc= 0.415 K(o=0.41,f=-5.2!) USER MOD Single : A 48 TYR OH : rot 152:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HD1:sc= 0 X(o=0,f=-0.00046) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -6.068 -11.709 -12.130 1.00 0.00 N ATOM 2 CA ALA A 1 -6.813 -10.740 -11.350 1.00 0.00 C ATOM 3 C ALA A 1 -5.923 -9.568 -11.069 1.00 0.00 C ATOM 4 O ALA A 1 -4.729 -9.743 -10.859 1.00 0.00 O ATOM 5 CB ALA A 1 -7.298 -11.346 -10.046 1.00 0.00 C ATOM 0 H1 ALA A 1 -6.228 -12.662 -11.744 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.388 -11.678 -13.119 1.00 0.00 H new ATOM 0 H3 ALA A 1 -5.054 -11.484 -12.087 1.00 0.00 H new ATOM 0 HA ALA A 1 -7.689 -10.423 -11.916 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -7.853 -10.597 -9.481 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -7.947 -12.195 -10.259 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -6.442 -11.681 -9.460 1.00 0.00 H new ATOM 11 N HIS A 2 -6.484 -8.390 -11.079 1.00 0.00 N ATOM 12 CA HIS A 2 -5.725 -7.184 -10.805 1.00 0.00 C ATOM 13 C HIS A 2 -5.701 -6.911 -9.308 1.00 0.00 C ATOM 14 O HIS A 2 -6.381 -7.589 -8.537 1.00 0.00 O ATOM 15 CB HIS A 2 -6.290 -5.968 -11.594 1.00 0.00 C ATOM 16 CG HIS A 2 -7.750 -5.656 -11.365 1.00 0.00 C ATOM 17 ND1 HIS A 2 -8.757 -6.013 -12.234 1.00 0.00 N ATOM 18 CD2 HIS A 2 -8.351 -4.993 -10.352 1.00 0.00 C ATOM 19 CE1 HIS A 2 -9.917 -5.572 -11.739 1.00 0.00 C ATOM 20 NE2 HIS A 2 -9.727 -4.943 -10.587 1.00 0.00 N ATOM 0 H HIS A 2 -7.472 -8.231 -11.275 1.00 0.00 H new ATOM 0 HA HIS A 2 -4.700 -7.337 -11.144 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -5.704 -5.086 -11.334 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -6.139 -6.148 -12.658 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -7.847 -4.569 -9.496 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -10.878 -5.709 -12.212 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -10.438 -4.512 -9.996 1.00 0.00 H new ATOM 28 N CYS A 3 -4.937 -5.940 -8.901 1.00 0.00 N ATOM 29 CA CYS A 3 -4.854 -5.576 -7.508 1.00 0.00 C ATOM 30 C CYS A 3 -5.975 -4.611 -7.127 1.00 0.00 C ATOM 31 O CYS A 3 -5.876 -3.397 -7.342 1.00 0.00 O ATOM 32 CB CYS A 3 -3.482 -4.991 -7.191 1.00 0.00 C ATOM 33 SG CYS A 3 -2.109 -6.186 -7.373 1.00 0.00 S ATOM 0 H CYS A 3 -4.354 -5.377 -9.520 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.982 -6.477 -6.908 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.300 -4.140 -7.847 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.487 -4.610 -6.170 1.00 0.00 H new ATOM 38 N ASP A 4 -7.055 -5.164 -6.607 1.00 0.00 N ATOM 39 CA ASP A 4 -8.224 -4.372 -6.222 1.00 0.00 C ATOM 40 C ASP A 4 -8.520 -4.505 -4.744 1.00 0.00 C ATOM 41 O ASP A 4 -8.924 -3.538 -4.094 1.00 0.00 O ATOM 42 CB ASP A 4 -9.445 -4.794 -7.039 1.00 0.00 C ATOM 43 CG ASP A 4 -10.720 -4.082 -6.649 1.00 0.00 C ATOM 44 OD1 ASP A 4 -11.598 -4.714 -6.028 1.00 0.00 O ATOM 45 OD2 ASP A 4 -10.882 -2.886 -6.977 1.00 0.00 O ATOM 0 H ASP A 4 -7.154 -6.165 -6.438 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.998 -3.326 -6.429 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.245 -4.608 -8.094 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -9.591 -5.868 -6.926 1.00 0.00 H new ATOM 50 N HIS A 5 -8.294 -5.687 -4.210 1.00 0.00 N ATOM 51 CA HIS A 5 -8.570 -5.959 -2.810 1.00 0.00 C ATOM 52 C HIS A 5 -7.525 -5.313 -1.932 1.00 0.00 C ATOM 53 O HIS A 5 -6.320 -5.427 -2.206 1.00 0.00 O ATOM 54 CB HIS A 5 -8.594 -7.480 -2.521 1.00 0.00 C ATOM 55 CG HIS A 5 -9.735 -8.253 -3.133 1.00 0.00 C ATOM 56 ND1 HIS A 5 -9.667 -8.911 -4.344 1.00 0.00 N ATOM 57 CD2 HIS A 5 -10.973 -8.510 -2.642 1.00 0.00 C ATOM 58 CE1 HIS A 5 -10.831 -9.536 -4.550 1.00 0.00 C ATOM 59 NE2 HIS A 5 -11.664 -9.326 -3.542 1.00 0.00 N ATOM 0 H HIS A 5 -7.917 -6.482 -4.727 1.00 0.00 H new ATOM 0 HA HIS A 5 -9.553 -5.543 -2.588 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -7.658 -7.912 -2.876 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.622 -7.624 -1.441 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -11.363 -8.142 -1.704 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -11.061 -10.132 -5.421 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -12.613 -9.685 -3.443 1.00 0.00 H new ATOM 67 N PHE A 6 -7.972 -4.619 -0.909 1.00 0.00 N ATOM 68 CA PHE A 6 -7.076 -4.068 0.074 1.00 0.00 C ATOM 69 C PHE A 6 -6.610 -5.204 0.947 1.00 0.00 C ATOM 70 O PHE A 6 -7.400 -5.794 1.687 1.00 0.00 O ATOM 71 CB PHE A 6 -7.753 -3.005 0.956 1.00 0.00 C ATOM 72 CG PHE A 6 -8.106 -1.699 0.290 1.00 0.00 C ATOM 73 CD1 PHE A 6 -7.303 -0.579 0.467 1.00 0.00 C ATOM 74 CD2 PHE A 6 -9.249 -1.578 -0.481 1.00 0.00 C ATOM 75 CE1 PHE A 6 -7.639 0.627 -0.108 1.00 0.00 C ATOM 76 CE2 PHE A 6 -9.586 -0.373 -1.065 1.00 0.00 C ATOM 77 CZ PHE A 6 -8.781 0.730 -0.876 1.00 0.00 C ATOM 0 H PHE A 6 -8.959 -4.424 -0.739 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.250 -3.579 -0.442 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.666 -3.435 1.367 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -7.094 -2.791 1.798 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -6.405 -0.655 1.062 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.886 -2.438 -0.628 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -7.009 1.491 0.042 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -10.478 -0.295 -1.668 1.00 0.00 H new ATOM 0 HZ PHE A 6 -9.044 1.675 -1.329 1.00 0.00 H new ATOM 87 N LEU A 7 -5.369 -5.527 0.839 1.00 0.00 N ATOM 88 CA LEU A 7 -4.803 -6.621 1.586 1.00 0.00 C ATOM 89 C LEU A 7 -4.524 -6.178 2.991 1.00 0.00 C ATOM 90 O LEU A 7 -4.593 -6.961 3.934 1.00 0.00 O ATOM 91 CB LEU A 7 -3.512 -7.083 0.943 1.00 0.00 C ATOM 92 CG LEU A 7 -3.591 -7.518 -0.512 1.00 0.00 C ATOM 93 CD1 LEU A 7 -2.230 -7.926 -0.973 1.00 0.00 C ATOM 94 CD2 LEU A 7 -4.573 -8.660 -0.697 1.00 0.00 C ATOM 0 H LEU A 7 -4.707 -5.045 0.231 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.514 -7.447 1.593 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.786 -6.273 1.017 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.120 -7.916 1.526 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.949 -6.679 -1.109 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.278 -8.240 -2.016 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.546 -7.083 -0.879 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.872 -8.754 -0.361 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -4.605 -8.946 -1.748 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.255 -9.514 -0.098 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.565 -8.342 -0.377 1.00 0.00 H new ATOM 106 N GLY A 8 -4.227 -4.924 3.129 1.00 0.00 N ATOM 107 CA GLY A 8 -3.922 -4.399 4.395 1.00 0.00 C ATOM 108 C GLY A 8 -3.233 -3.091 4.276 1.00 0.00 C ATOM 109 O GLY A 8 -3.372 -2.389 3.252 1.00 0.00 O ATOM 0 H GLY A 8 -4.193 -4.250 2.364 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.838 -4.280 4.974 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.289 -5.099 4.940 1.00 0.00 H new ATOM 113 N GLU A 9 -2.472 -2.779 5.270 1.00 0.00 N ATOM 114 CA GLU A 9 -1.768 -1.530 5.360 1.00 0.00 C ATOM 115 C GLU A 9 -0.309 -1.797 5.650 1.00 0.00 C ATOM 116 O GLU A 9 0.046 -2.877 6.160 1.00 0.00 O ATOM 117 CB GLU A 9 -2.354 -0.707 6.496 1.00 0.00 C ATOM 118 CG GLU A 9 -3.799 -0.304 6.298 1.00 0.00 C ATOM 119 CD GLU A 9 -4.394 0.222 7.560 1.00 0.00 C ATOM 120 OE1 GLU A 9 -4.030 1.328 7.988 1.00 0.00 O ATOM 121 OE2 GLU A 9 -5.224 -0.478 8.172 1.00 0.00 O ATOM 0 H GLU A 9 -2.314 -3.396 6.066 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.864 -0.988 4.419 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -2.273 -1.278 7.421 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.753 0.193 6.623 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -3.863 0.456 5.519 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -4.374 -1.163 5.953 1.00 0.00 H new ATOM 128 N ALA A 10 0.521 -0.852 5.335 1.00 0.00 N ATOM 129 CA ALA A 10 1.923 -0.941 5.617 1.00 0.00 C ATOM 130 C ALA A 10 2.424 0.387 6.184 1.00 0.00 C ATOM 131 O ALA A 10 1.966 1.456 5.764 1.00 0.00 O ATOM 132 CB ALA A 10 2.689 -1.318 4.362 1.00 0.00 C ATOM 0 H ALA A 10 0.243 0.012 4.870 1.00 0.00 H new ATOM 0 HA ALA A 10 2.090 -1.720 6.361 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.753 -1.382 4.591 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.337 -2.283 3.997 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.528 -0.560 3.596 1.00 0.00 H new ATOM 138 N PRO A 11 3.309 0.344 7.191 1.00 0.00 N ATOM 139 CA PRO A 11 3.893 1.549 7.769 1.00 0.00 C ATOM 140 C PRO A 11 5.087 2.083 6.947 1.00 0.00 C ATOM 141 O PRO A 11 6.137 1.420 6.819 1.00 0.00 O ATOM 142 CB PRO A 11 4.347 1.087 9.156 1.00 0.00 C ATOM 143 CG PRO A 11 4.647 -0.371 8.999 1.00 0.00 C ATOM 144 CD PRO A 11 3.776 -0.880 7.876 1.00 0.00 C ATOM 0 HA PRO A 11 3.185 2.377 7.793 1.00 0.00 H new ATOM 0 HB2 PRO A 11 5.227 1.638 9.487 1.00 0.00 H new ATOM 0 HB3 PRO A 11 3.569 1.252 9.901 1.00 0.00 H new ATOM 0 HG2 PRO A 11 5.701 -0.526 8.770 1.00 0.00 H new ATOM 0 HG3 PRO A 11 4.439 -0.910 9.923 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.336 -1.525 7.199 1.00 0.00 H new ATOM 0 HD3 PRO A 11 2.940 -1.467 8.256 1.00 0.00 H new ATOM 152 N VAL A 12 4.907 3.248 6.377 1.00 0.00 N ATOM 153 CA VAL A 12 5.929 3.917 5.603 1.00 0.00 C ATOM 154 C VAL A 12 5.662 5.425 5.614 1.00 0.00 C ATOM 155 O VAL A 12 4.625 5.898 5.129 1.00 0.00 O ATOM 156 CB VAL A 12 6.041 3.336 4.140 1.00 0.00 C ATOM 157 CG1 VAL A 12 4.708 3.311 3.436 1.00 0.00 C ATOM 158 CG2 VAL A 12 7.063 4.085 3.296 1.00 0.00 C ATOM 0 H VAL A 12 4.032 3.769 6.437 1.00 0.00 H new ATOM 0 HA VAL A 12 6.899 3.733 6.064 1.00 0.00 H new ATOM 0 HB VAL A 12 6.387 2.309 4.255 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.834 2.904 2.433 1.00 0.00 H new ATOM 0 HG12 VAL A 12 4.012 2.687 3.996 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.313 4.325 3.369 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.102 3.647 2.299 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.775 5.133 3.221 1.00 0.00 H new ATOM 0 HG23 VAL A 12 8.045 4.012 3.764 1.00 0.00 H new ATOM 168 N TYR A 13 6.563 6.159 6.219 1.00 0.00 N ATOM 169 CA TYR A 13 6.426 7.584 6.367 1.00 0.00 C ATOM 170 C TYR A 13 7.796 8.209 6.623 1.00 0.00 C ATOM 171 O TYR A 13 8.524 7.749 7.512 1.00 0.00 O ATOM 172 CB TYR A 13 5.452 7.922 7.514 1.00 0.00 C ATOM 173 CG TYR A 13 5.262 9.405 7.759 1.00 0.00 C ATOM 174 CD1 TYR A 13 5.776 10.008 8.893 1.00 0.00 C ATOM 175 CD2 TYR A 13 4.575 10.195 6.854 1.00 0.00 C ATOM 176 CE1 TYR A 13 5.611 11.355 9.120 1.00 0.00 C ATOM 177 CE2 TYR A 13 4.405 11.542 7.071 1.00 0.00 C ATOM 178 CZ TYR A 13 4.924 12.116 8.206 1.00 0.00 C ATOM 179 OH TYR A 13 4.751 13.454 8.428 1.00 0.00 O ATOM 0 H TYR A 13 7.418 5.780 6.625 1.00 0.00 H new ATOM 0 HA TYR A 13 6.015 7.996 5.446 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.482 7.476 7.294 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.816 7.459 8.431 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.316 9.411 9.613 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.165 9.746 5.962 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.019 11.811 10.010 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.867 12.145 6.354 1.00 0.00 H new ATOM 0 HH TYR A 13 4.245 13.846 7.686 1.00 0.00 H new ATOM 189 N PRO A 14 8.193 9.234 5.835 1.00 0.00 N ATOM 190 CA PRO A 14 7.403 9.745 4.693 1.00 0.00 C ATOM 191 C PRO A 14 7.291 8.701 3.567 1.00 0.00 C ATOM 192 O PRO A 14 8.144 7.818 3.433 1.00 0.00 O ATOM 193 CB PRO A 14 8.195 10.967 4.226 1.00 0.00 C ATOM 194 CG PRO A 14 9.575 10.756 4.744 1.00 0.00 C ATOM 195 CD PRO A 14 9.428 9.997 6.028 1.00 0.00 C ATOM 0 HA PRO A 14 6.376 9.980 4.971 1.00 0.00 H new ATOM 0 HB2 PRO A 14 8.190 11.048 3.139 1.00 0.00 H new ATOM 0 HB3 PRO A 14 7.764 11.889 4.616 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.178 10.197 4.028 1.00 0.00 H new ATOM 0 HG3 PRO A 14 10.078 11.708 4.910 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.281 9.342 6.207 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.356 10.667 6.884 1.00 0.00 H new ATOM 203 N CYS A 15 6.267 8.792 2.778 1.00 0.00 N ATOM 204 CA CYS A 15 6.007 7.778 1.799 1.00 0.00 C ATOM 205 C CYS A 15 6.069 8.304 0.377 1.00 0.00 C ATOM 206 O CYS A 15 5.595 9.398 0.081 1.00 0.00 O ATOM 207 CB CYS A 15 4.642 7.145 2.060 1.00 0.00 C ATOM 208 SG CYS A 15 4.194 5.840 0.871 1.00 0.00 S ATOM 0 H CYS A 15 5.595 9.559 2.791 1.00 0.00 H new ATOM 0 HA CYS A 15 6.793 7.029 1.896 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.634 6.725 3.066 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.880 7.924 2.034 1.00 0.00 H new ATOM 213 N LYS A 16 6.689 7.524 -0.491 1.00 0.00 N ATOM 214 CA LYS A 16 6.711 7.799 -1.914 1.00 0.00 C ATOM 215 C LYS A 16 5.726 6.873 -2.586 1.00 0.00 C ATOM 216 O LYS A 16 5.430 5.796 -2.059 1.00 0.00 O ATOM 217 CB LYS A 16 8.106 7.581 -2.560 1.00 0.00 C ATOM 218 CG LYS A 16 9.156 8.660 -2.319 1.00 0.00 C ATOM 219 CD LYS A 16 9.533 8.796 -0.870 1.00 0.00 C ATOM 220 CE LYS A 16 10.599 9.857 -0.687 1.00 0.00 C ATOM 221 NZ LYS A 16 10.912 10.083 0.731 1.00 0.00 N ATOM 0 H LYS A 16 7.193 6.678 -0.226 1.00 0.00 H new ATOM 0 HA LYS A 16 6.454 8.850 -2.048 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.504 6.634 -2.196 1.00 0.00 H new ATOM 0 HB3 LYS A 16 7.968 7.476 -3.636 1.00 0.00 H new ATOM 0 HG2 LYS A 16 10.048 8.428 -2.901 1.00 0.00 H new ATOM 0 HG3 LYS A 16 8.778 9.616 -2.682 1.00 0.00 H new ATOM 0 HD2 LYS A 16 8.652 9.055 -0.283 1.00 0.00 H new ATOM 0 HD3 LYS A 16 9.897 7.840 -0.493 1.00 0.00 H new ATOM 0 HE2 LYS A 16 11.504 9.557 -1.215 1.00 0.00 H new ATOM 0 HE3 LYS A 16 10.262 10.791 -1.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 11.645 10.816 0.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 10.055 10.395 1.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 11.258 9.199 1.155 1.00 0.00 H new ATOM 235 N GLU A 17 5.263 7.253 -3.746 1.00 0.00 N ATOM 236 CA GLU A 17 4.310 6.441 -4.511 1.00 0.00 C ATOM 237 C GLU A 17 4.919 5.091 -4.862 1.00 0.00 C ATOM 238 O GLU A 17 4.276 4.038 -4.751 1.00 0.00 O ATOM 239 CB GLU A 17 3.886 7.170 -5.780 1.00 0.00 C ATOM 240 CG GLU A 17 3.176 8.471 -5.523 1.00 0.00 C ATOM 241 CD GLU A 17 2.802 9.177 -6.789 1.00 0.00 C ATOM 242 OE1 GLU A 17 1.727 8.907 -7.352 1.00 0.00 O ATOM 243 OE2 GLU A 17 3.574 10.032 -7.246 1.00 0.00 O ATOM 0 H GLU A 17 5.524 8.128 -4.200 1.00 0.00 H new ATOM 0 HA GLU A 17 3.429 6.275 -3.892 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.769 7.363 -6.390 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.233 6.519 -6.361 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.277 8.281 -4.937 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.816 9.119 -4.924 1.00 0.00 H new ATOM 250 N LYS A 18 6.168 5.133 -5.245 1.00 0.00 N ATOM 251 CA LYS A 18 6.915 3.942 -5.592 1.00 0.00 C ATOM 252 C LYS A 18 7.306 3.161 -4.323 1.00 0.00 C ATOM 253 O LYS A 18 7.462 1.938 -4.353 1.00 0.00 O ATOM 254 CB LYS A 18 8.159 4.341 -6.397 1.00 0.00 C ATOM 255 CG LYS A 18 9.010 3.187 -6.907 1.00 0.00 C ATOM 256 CD LYS A 18 8.232 2.269 -7.837 1.00 0.00 C ATOM 257 CE LYS A 18 9.141 1.222 -8.459 1.00 0.00 C ATOM 258 NZ LYS A 18 10.184 1.838 -9.311 1.00 0.00 N ATOM 0 H LYS A 18 6.703 5.997 -5.327 1.00 0.00 H new ATOM 0 HA LYS A 18 6.292 3.289 -6.203 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.841 4.939 -7.251 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.783 4.981 -5.774 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.879 3.583 -7.433 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.384 2.612 -6.060 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.432 1.778 -7.283 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.760 2.858 -8.623 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.614 0.636 -7.671 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.545 0.531 -9.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 10.570 1.122 -9.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.767 2.615 -9.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.948 2.210 -8.711 1.00 0.00 H new ATOM 272 N ALA A 19 7.406 3.870 -3.212 1.00 0.00 N ATOM 273 CA ALA A 19 7.801 3.265 -1.943 1.00 0.00 C ATOM 274 C ALA A 19 6.665 2.491 -1.338 1.00 0.00 C ATOM 275 O ALA A 19 6.877 1.453 -0.758 1.00 0.00 O ATOM 276 CB ALA A 19 8.309 4.307 -0.971 1.00 0.00 C ATOM 0 H ALA A 19 7.219 4.871 -3.159 1.00 0.00 H new ATOM 0 HA ALA A 19 8.616 2.572 -2.151 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.595 3.824 -0.036 1.00 0.00 H new ATOM 0 HB2 ALA A 19 9.175 4.812 -1.398 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.523 5.037 -0.777 1.00 0.00 H new ATOM 282 N CYS A 20 5.459 2.980 -1.482 1.00 0.00 N ATOM 283 CA CYS A 20 4.312 2.259 -0.960 1.00 0.00 C ATOM 284 C CYS A 20 4.171 0.928 -1.721 1.00 0.00 C ATOM 285 O CYS A 20 3.878 -0.110 -1.137 1.00 0.00 O ATOM 286 CB CYS A 20 3.041 3.106 -1.076 1.00 0.00 C ATOM 287 SG CYS A 20 1.557 2.402 -0.269 1.00 0.00 S ATOM 0 H CYS A 20 5.241 3.861 -1.948 1.00 0.00 H new ATOM 0 HA CYS A 20 4.462 2.048 0.099 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.238 4.088 -0.645 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.822 3.260 -2.133 1.00 0.00 H new ATOM 292 N LYS A 21 4.475 0.969 -3.023 1.00 0.00 N ATOM 293 CA LYS A 21 4.455 -0.214 -3.874 1.00 0.00 C ATOM 294 C LYS A 21 5.464 -1.246 -3.355 1.00 0.00 C ATOM 295 O LYS A 21 5.141 -2.423 -3.192 1.00 0.00 O ATOM 296 CB LYS A 21 4.833 0.175 -5.309 1.00 0.00 C ATOM 297 CG LYS A 21 4.804 -0.967 -6.315 1.00 0.00 C ATOM 298 CD LYS A 21 5.361 -0.514 -7.655 1.00 0.00 C ATOM 299 CE LYS A 21 5.385 -1.640 -8.677 1.00 0.00 C ATOM 300 NZ LYS A 21 4.035 -2.057 -9.102 1.00 0.00 N ATOM 0 H LYS A 21 4.741 1.824 -3.511 1.00 0.00 H new ATOM 0 HA LYS A 21 3.453 -0.642 -3.860 1.00 0.00 H new ATOM 0 HB2 LYS A 21 4.152 0.956 -5.649 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.834 0.606 -5.301 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.388 -1.806 -5.937 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.781 -1.322 -6.441 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.758 0.309 -8.038 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.372 -0.130 -7.516 1.00 0.00 H new ATOM 0 HE2 LYS A 21 5.953 -1.319 -9.550 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.908 -2.497 -8.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.111 -2.849 -9.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.487 -2.358 -8.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 3.554 -1.258 -9.563 1.00 0.00 H new ATOM 314 N SER A 22 6.668 -0.779 -3.076 1.00 0.00 N ATOM 315 CA SER A 22 7.738 -1.629 -2.626 1.00 0.00 C ATOM 316 C SER A 22 7.512 -2.143 -1.191 1.00 0.00 C ATOM 317 O SER A 22 7.700 -3.336 -0.914 1.00 0.00 O ATOM 318 CB SER A 22 9.070 -0.889 -2.793 1.00 0.00 C ATOM 319 OG SER A 22 8.976 0.449 -2.357 1.00 0.00 O ATOM 0 H SER A 22 6.924 0.205 -3.158 1.00 0.00 H new ATOM 0 HA SER A 22 7.764 -2.527 -3.244 1.00 0.00 H new ATOM 0 HB2 SER A 22 9.847 -1.403 -2.227 1.00 0.00 H new ATOM 0 HB3 SER A 22 9.371 -0.911 -3.840 1.00 0.00 H new ATOM 0 HG SER A 22 8.259 0.527 -1.693 1.00 0.00 H new ATOM 325 N VAL A 23 7.075 -1.260 -0.304 1.00 0.00 N ATOM 326 CA VAL A 23 6.794 -1.631 1.075 1.00 0.00 C ATOM 327 C VAL A 23 5.645 -2.651 1.130 1.00 0.00 C ATOM 328 O VAL A 23 5.760 -3.699 1.795 1.00 0.00 O ATOM 329 CB VAL A 23 6.501 -0.379 1.965 1.00 0.00 C ATOM 330 CG1 VAL A 23 6.096 -0.777 3.364 1.00 0.00 C ATOM 331 CG2 VAL A 23 7.733 0.505 2.042 1.00 0.00 C ATOM 0 H VAL A 23 6.907 -0.277 -0.517 1.00 0.00 H new ATOM 0 HA VAL A 23 7.686 -2.103 1.487 1.00 0.00 H new ATOM 0 HB VAL A 23 5.676 0.165 1.504 1.00 0.00 H new ATOM 0 HG11 VAL A 23 5.900 0.118 3.955 1.00 0.00 H new ATOM 0 HG12 VAL A 23 5.195 -1.388 3.322 1.00 0.00 H new ATOM 0 HG13 VAL A 23 6.901 -1.348 3.827 1.00 0.00 H new ATOM 0 HG21 VAL A 23 7.519 1.374 2.664 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.558 -0.058 2.477 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.007 0.835 1.040 1.00 0.00 H new ATOM 341 N CYS A 24 4.573 -2.386 0.390 1.00 0.00 N ATOM 342 CA CYS A 24 3.464 -3.327 0.307 1.00 0.00 C ATOM 343 C CYS A 24 3.897 -4.670 -0.223 1.00 0.00 C ATOM 344 O CYS A 24 3.455 -5.679 0.272 1.00 0.00 O ATOM 345 CB CYS A 24 2.293 -2.788 -0.503 1.00 0.00 C ATOM 346 SG CYS A 24 1.281 -1.591 0.395 1.00 0.00 S ATOM 0 H CYS A 24 4.450 -1.534 -0.157 1.00 0.00 H new ATOM 0 HA CYS A 24 3.118 -3.462 1.332 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.675 -2.320 -1.410 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.664 -3.622 -0.815 1.00 0.00 H new ATOM 351 N LYS A 25 4.802 -4.675 -1.187 1.00 0.00 N ATOM 352 CA LYS A 25 5.313 -5.872 -1.768 1.00 0.00 C ATOM 353 C LYS A 25 6.091 -6.712 -0.724 1.00 0.00 C ATOM 354 O LYS A 25 6.084 -7.950 -0.766 1.00 0.00 O ATOM 355 CB LYS A 25 6.208 -5.477 -2.930 1.00 0.00 C ATOM 356 CG LYS A 25 6.837 -6.622 -3.621 1.00 0.00 C ATOM 357 CD LYS A 25 7.753 -6.164 -4.735 1.00 0.00 C ATOM 358 CE LYS A 25 8.467 -7.335 -5.378 1.00 0.00 C ATOM 359 NZ LYS A 25 9.295 -8.079 -4.407 1.00 0.00 N ATOM 0 H LYS A 25 5.200 -3.824 -1.584 1.00 0.00 H new ATOM 0 HA LYS A 25 4.493 -6.496 -2.122 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.620 -4.909 -3.651 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.991 -4.813 -2.563 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.404 -7.214 -2.903 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.063 -7.272 -4.029 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.174 -5.630 -5.489 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.486 -5.461 -4.340 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.733 -8.009 -5.820 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.098 -6.973 -6.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.977 -8.675 -4.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.808 -7.407 -3.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.684 -8.679 -3.818 1.00 0.00 H new ATOM 373 N GLU A 26 6.748 -6.043 0.207 1.00 0.00 N ATOM 374 CA GLU A 26 7.493 -6.735 1.242 1.00 0.00 C ATOM 375 C GLU A 26 6.620 -7.118 2.440 1.00 0.00 C ATOM 376 O GLU A 26 6.992 -7.978 3.235 1.00 0.00 O ATOM 377 CB GLU A 26 8.740 -5.960 1.664 1.00 0.00 C ATOM 378 CG GLU A 26 9.801 -5.902 0.573 1.00 0.00 C ATOM 379 CD GLU A 26 11.074 -5.235 1.018 1.00 0.00 C ATOM 380 OE1 GLU A 26 11.511 -4.247 0.372 1.00 0.00 O ATOM 381 OE2 GLU A 26 11.685 -5.690 2.011 1.00 0.00 O ATOM 0 H GLU A 26 6.781 -5.025 0.267 1.00 0.00 H new ATOM 0 HA GLU A 26 7.834 -7.672 0.801 1.00 0.00 H new ATOM 0 HB2 GLU A 26 8.454 -4.945 1.940 1.00 0.00 H new ATOM 0 HB3 GLU A 26 9.166 -6.424 2.553 1.00 0.00 H new ATOM 0 HG2 GLU A 26 10.027 -6.915 0.241 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.399 -5.366 -0.287 1.00 0.00 H new ATOM 388 N HIS A 27 5.484 -6.473 2.599 1.00 0.00 N ATOM 389 CA HIS A 27 4.539 -6.883 3.649 1.00 0.00 C ATOM 390 C HIS A 27 3.572 -7.933 3.133 1.00 0.00 C ATOM 391 O HIS A 27 3.203 -8.873 3.847 1.00 0.00 O ATOM 392 CB HIS A 27 3.754 -5.699 4.230 1.00 0.00 C ATOM 393 CG HIS A 27 4.547 -4.802 5.112 1.00 0.00 C ATOM 394 ND1 HIS A 27 4.469 -4.813 6.481 1.00 0.00 N ATOM 395 CD2 HIS A 27 5.432 -3.847 4.802 1.00 0.00 C ATOM 396 CE1 HIS A 27 5.293 -3.887 6.951 1.00 0.00 C ATOM 397 NE2 HIS A 27 5.907 -3.264 5.969 1.00 0.00 N ATOM 0 H HIS A 27 5.185 -5.678 2.035 1.00 0.00 H new ATOM 0 HA HIS A 27 5.141 -7.309 4.452 1.00 0.00 H new ATOM 0 HB2 HIS A 27 3.348 -5.111 3.407 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.906 -6.085 4.795 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.730 -3.573 3.801 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.440 -3.673 7.999 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.589 -2.510 6.048 1.00 0.00 H new ATOM 405 N TYR A 28 3.164 -7.772 1.906 1.00 0.00 N ATOM 406 CA TYR A 28 2.232 -8.654 1.273 1.00 0.00 C ATOM 407 C TYR A 28 2.760 -8.986 -0.112 1.00 0.00 C ATOM 408 O TYR A 28 2.765 -8.138 -0.993 1.00 0.00 O ATOM 409 CB TYR A 28 0.852 -7.968 1.114 1.00 0.00 C ATOM 410 CG TYR A 28 0.231 -7.408 2.387 1.00 0.00 C ATOM 411 CD1 TYR A 28 0.554 -6.133 2.834 1.00 0.00 C ATOM 412 CD2 TYR A 28 -0.682 -8.142 3.128 1.00 0.00 C ATOM 413 CE1 TYR A 28 -0.007 -5.610 3.979 1.00 0.00 C ATOM 414 CE2 TYR A 28 -1.250 -7.622 4.274 1.00 0.00 C ATOM 415 CZ TYR A 28 -0.905 -6.358 4.694 1.00 0.00 C ATOM 416 OH TYR A 28 -1.470 -5.839 5.830 1.00 0.00 O ATOM 0 H TYR A 28 3.478 -7.008 1.308 1.00 0.00 H new ATOM 0 HA TYR A 28 2.117 -9.550 1.883 1.00 0.00 H new ATOM 0 HB2 TYR A 28 0.954 -7.155 0.396 1.00 0.00 H new ATOM 0 HB3 TYR A 28 0.158 -8.689 0.682 1.00 0.00 H new ATOM 0 HD1 TYR A 28 1.260 -5.539 2.272 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -0.953 -9.136 2.804 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.259 -4.617 4.310 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -1.962 -8.205 4.839 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.086 -6.495 6.218 1.00 0.00 H new ATOM 426 N HIS A 29 3.172 -10.213 -0.322 1.00 0.00 N ATOM 427 CA HIS A 29 3.693 -10.639 -1.634 1.00 0.00 C ATOM 428 C HIS A 29 2.567 -10.739 -2.656 1.00 0.00 C ATOM 429 O HIS A 29 2.794 -10.899 -3.854 1.00 0.00 O ATOM 430 CB HIS A 29 4.451 -11.974 -1.533 1.00 0.00 C ATOM 431 CG HIS A 29 5.781 -11.892 -0.825 1.00 0.00 C ATOM 432 ND1 HIS A 29 6.921 -12.520 -1.276 1.00 0.00 N ATOM 433 CD2 HIS A 29 6.134 -11.270 0.332 1.00 0.00 C ATOM 434 CE1 HIS A 29 7.908 -12.276 -0.410 1.00 0.00 C ATOM 435 NE2 HIS A 29 7.481 -11.517 0.592 1.00 0.00 N ATOM 0 H HIS A 29 3.164 -10.946 0.387 1.00 0.00 H new ATOM 0 HA HIS A 29 4.399 -9.880 -1.970 1.00 0.00 H new ATOM 0 HB2 HIS A 29 3.821 -12.695 -1.012 1.00 0.00 H new ATOM 0 HB3 HIS A 29 4.614 -12.361 -2.539 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.475 -10.679 0.951 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.917 -12.646 -0.511 1.00 0.00 H new ATOM 0 HE2 HIS A 29 8.026 -11.184 1.387 1.00 0.00 H new ATOM 443 N HIS A 30 1.357 -10.605 -2.164 1.00 0.00 N ATOM 444 CA HIS A 30 0.151 -10.639 -2.977 1.00 0.00 C ATOM 445 C HIS A 30 -0.138 -9.234 -3.513 1.00 0.00 C ATOM 446 O HIS A 30 -1.055 -9.037 -4.306 1.00 0.00 O ATOM 447 CB HIS A 30 -1.067 -11.091 -2.133 1.00 0.00 C ATOM 448 CG HIS A 30 -0.945 -12.424 -1.447 1.00 0.00 C ATOM 449 ND1 HIS A 30 -1.767 -13.497 -1.700 1.00 0.00 N ATOM 450 CD2 HIS A 30 -0.112 -12.823 -0.447 1.00 0.00 C ATOM 451 CE1 HIS A 30 -1.420 -14.489 -0.867 1.00 0.00 C ATOM 452 NE2 HIS A 30 -0.417 -14.126 -0.087 1.00 0.00 N ATOM 0 H HIS A 30 1.174 -10.467 -1.170 1.00 0.00 H new ATOM 0 HA HIS A 30 0.309 -11.343 -3.794 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -1.258 -10.332 -1.374 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -1.942 -11.119 -2.783 1.00 0.00 H new ATOM 0 HD2 HIS A 30 0.665 -12.218 -0.003 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.897 -15.457 -0.838 1.00 0.00 H new ATOM 0 HE2 HIS A 30 0.039 -14.689 0.632 1.00 0.00 H new ATOM 460 N ALA A 31 0.636 -8.258 -3.063 1.00 0.00 N ATOM 461 CA ALA A 31 0.417 -6.881 -3.449 1.00 0.00 C ATOM 462 C ALA A 31 1.275 -6.515 -4.629 1.00 0.00 C ATOM 463 O ALA A 31 2.464 -6.836 -4.666 1.00 0.00 O ATOM 464 CB ALA A 31 0.711 -5.935 -2.291 1.00 0.00 C ATOM 0 H ALA A 31 1.422 -8.399 -2.429 1.00 0.00 H new ATOM 0 HA ALA A 31 -0.632 -6.780 -3.727 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.538 -4.907 -2.608 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.055 -6.171 -1.453 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.750 -6.050 -1.982 1.00 0.00 H new ATOM 470 N CYS A 32 0.681 -5.900 -5.611 1.00 0.00 N ATOM 471 CA CYS A 32 1.442 -5.412 -6.740 1.00 0.00 C ATOM 472 C CYS A 32 1.422 -3.890 -6.721 1.00 0.00 C ATOM 473 O CYS A 32 2.322 -3.229 -7.252 1.00 0.00 O ATOM 474 CB CYS A 32 0.859 -5.925 -8.071 1.00 0.00 C ATOM 475 SG CYS A 32 -0.770 -5.213 -8.528 1.00 0.00 S ATOM 0 H CYS A 32 -0.322 -5.722 -5.659 1.00 0.00 H new ATOM 0 HA CYS A 32 2.465 -5.779 -6.661 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.570 -5.710 -8.869 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.762 -7.009 -8.014 1.00 0.00 H new ATOM 480 N LYS A 33 0.425 -3.352 -6.029 1.00 0.00 N ATOM 481 CA LYS A 33 0.147 -1.940 -5.990 1.00 0.00 C ATOM 482 C LYS A 33 -0.072 -1.497 -4.549 1.00 0.00 C ATOM 483 O LYS A 33 -0.658 -2.225 -3.754 1.00 0.00 O ATOM 484 CB LYS A 33 -1.120 -1.664 -6.847 1.00 0.00 C ATOM 485 CG LYS A 33 -1.718 -0.258 -6.734 1.00 0.00 C ATOM 486 CD LYS A 33 -0.767 0.822 -7.202 1.00 0.00 C ATOM 487 CE LYS A 33 -1.343 2.195 -6.930 1.00 0.00 C ATOM 488 NZ LYS A 33 -0.432 3.276 -7.342 1.00 0.00 N ATOM 0 H LYS A 33 -0.222 -3.907 -5.469 1.00 0.00 H new ATOM 0 HA LYS A 33 0.988 -1.377 -6.394 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.874 -1.849 -7.893 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -1.887 -2.386 -6.568 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.634 -0.209 -7.323 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.995 -0.068 -5.697 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.191 0.716 -6.692 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.575 0.707 -8.269 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.290 2.300 -7.459 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.559 2.291 -5.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.647 4.137 -6.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.551 2.989 -7.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.556 3.466 -8.357 1.00 0.00 H new ATOM 502 N GLY A 34 0.418 -0.333 -4.225 1.00 0.00 N ATOM 503 CA GLY A 34 0.207 0.246 -2.929 1.00 0.00 C ATOM 504 C GLY A 34 -0.045 1.716 -3.095 1.00 0.00 C ATOM 505 O GLY A 34 0.479 2.315 -4.031 1.00 0.00 O ATOM 0 H GLY A 34 0.977 0.242 -4.855 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.641 -0.230 -2.436 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.078 0.081 -2.295 1.00 0.00 H new ATOM 509 N GLU A 35 -0.851 2.303 -2.260 1.00 0.00 N ATOM 510 CA GLU A 35 -1.107 3.719 -2.379 1.00 0.00 C ATOM 511 C GLU A 35 -1.128 4.365 -1.005 1.00 0.00 C ATOM 512 O GLU A 35 -1.937 3.999 -0.134 1.00 0.00 O ATOM 513 CB GLU A 35 -2.433 3.964 -3.092 1.00 0.00 C ATOM 514 CG GLU A 35 -2.667 5.402 -3.524 1.00 0.00 C ATOM 515 CD GLU A 35 -1.683 5.860 -4.566 1.00 0.00 C ATOM 516 OE1 GLU A 35 -1.025 6.899 -4.369 1.00 0.00 O ATOM 517 OE2 GLU A 35 -1.524 5.177 -5.599 1.00 0.00 O ATOM 0 H GLU A 35 -1.340 1.836 -1.496 1.00 0.00 H new ATOM 0 HA GLU A 35 -0.307 4.166 -2.968 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -2.480 3.323 -3.972 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.246 3.661 -2.432 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -3.679 5.499 -3.917 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -2.599 6.055 -2.654 1.00 0.00 H new ATOM 524 N CYS A 36 -0.238 5.291 -0.811 1.00 0.00 N ATOM 525 CA CYS A 36 -0.176 6.051 0.402 1.00 0.00 C ATOM 526 C CYS A 36 -1.167 7.177 0.361 1.00 0.00 C ATOM 527 O CYS A 36 -1.006 8.148 -0.383 1.00 0.00 O ATOM 528 CB CYS A 36 1.240 6.555 0.698 1.00 0.00 C ATOM 529 SG CYS A 36 2.330 5.294 1.421 1.00 0.00 S ATOM 0 H CYS A 36 0.473 5.543 -1.497 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.443 5.388 1.225 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.686 6.921 -0.227 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.179 7.403 1.380 1.00 0.00 H new ATOM 534 N GLU A 37 -2.188 7.031 1.157 1.00 0.00 N ATOM 535 CA GLU A 37 -3.278 7.963 1.228 1.00 0.00 C ATOM 536 C GLU A 37 -3.432 8.393 2.661 1.00 0.00 C ATOM 537 O GLU A 37 -3.135 7.609 3.571 1.00 0.00 O ATOM 538 CB GLU A 37 -4.563 7.283 0.767 1.00 0.00 C ATOM 539 CG GLU A 37 -4.565 6.844 -0.683 1.00 0.00 C ATOM 540 CD GLU A 37 -4.739 7.992 -1.641 1.00 0.00 C ATOM 541 OE1 GLU A 37 -5.824 8.096 -2.253 1.00 0.00 O ATOM 542 OE2 GLU A 37 -3.818 8.825 -1.797 1.00 0.00 O ATOM 0 H GLU A 37 -2.288 6.239 1.792 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.080 8.823 0.589 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -4.742 6.411 1.396 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -5.397 7.967 0.926 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.629 6.332 -0.904 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -5.367 6.123 -0.838 1.00 0.00 H new ATOM 549 N TYR A 38 -3.857 9.607 2.883 1.00 0.00 N ATOM 550 CA TYR A 38 -4.059 10.085 4.231 1.00 0.00 C ATOM 551 C TYR A 38 -5.299 9.474 4.836 1.00 0.00 C ATOM 552 O TYR A 38 -6.432 9.846 4.508 1.00 0.00 O ATOM 553 CB TYR A 38 -4.057 11.616 4.317 1.00 0.00 C ATOM 554 CG TYR A 38 -2.689 12.235 4.101 1.00 0.00 C ATOM 555 CD1 TYR A 38 -2.218 12.524 2.830 1.00 0.00 C ATOM 556 CD2 TYR A 38 -1.870 12.525 5.179 1.00 0.00 C ATOM 557 CE1 TYR A 38 -0.971 13.081 2.647 1.00 0.00 C ATOM 558 CE2 TYR A 38 -0.624 13.083 5.004 1.00 0.00 C ATOM 559 CZ TYR A 38 -0.179 13.358 3.738 1.00 0.00 C ATOM 560 OH TYR A 38 1.059 13.921 3.559 1.00 0.00 O ATOM 0 H TYR A 38 -4.071 10.285 2.152 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.207 9.756 4.827 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -4.748 12.014 3.574 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -4.432 11.917 5.295 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -2.837 12.310 1.971 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -2.216 12.309 6.179 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -0.616 13.300 1.651 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -0.002 13.302 5.859 1.00 0.00 H new ATOM 0 HH TYR A 38 1.488 14.053 4.430 1.00 0.00 H new ATOM 570 N HIS A 39 -5.075 8.514 5.683 1.00 0.00 N ATOM 571 CA HIS A 39 -6.117 7.774 6.328 1.00 0.00 C ATOM 572 C HIS A 39 -6.349 8.439 7.662 1.00 0.00 C ATOM 573 O HIS A 39 -5.664 8.152 8.645 1.00 0.00 O ATOM 574 CB HIS A 39 -5.668 6.306 6.496 1.00 0.00 C ATOM 575 CG HIS A 39 -6.718 5.315 6.935 1.00 0.00 C ATOM 576 ND1 HIS A 39 -7.063 4.206 6.192 1.00 0.00 N ATOM 577 CD2 HIS A 39 -7.443 5.232 8.077 1.00 0.00 C ATOM 578 CE1 HIS A 39 -7.956 3.497 6.872 1.00 0.00 C ATOM 579 NE2 HIS A 39 -8.228 4.076 8.034 1.00 0.00 N ATOM 0 H HIS A 39 -4.137 8.216 5.951 1.00 0.00 H new ATOM 0 HA HIS A 39 -7.040 7.766 5.749 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -5.258 5.966 5.545 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -4.854 6.281 7.221 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -7.418 5.944 8.889 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -8.400 2.575 6.526 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -8.876 3.746 8.749 1.00 0.00 H new ATOM 587 N GLY A 40 -7.232 9.385 7.661 1.00 0.00 N ATOM 588 CA GLY A 40 -7.491 10.153 8.831 1.00 0.00 C ATOM 589 C GLY A 40 -6.624 11.382 8.838 1.00 0.00 C ATOM 590 O GLY A 40 -6.915 12.360 8.147 1.00 0.00 O ATOM 0 H GLY A 40 -7.792 9.645 6.849 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -8.542 10.439 8.864 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -7.295 9.554 9.721 1.00 0.00 H new ATOM 594 N ARG A 41 -5.544 11.313 9.560 1.00 0.00 N ATOM 595 CA ARG A 41 -4.607 12.413 9.662 1.00 0.00 C ATOM 596 C ARG A 41 -3.324 12.091 8.903 1.00 0.00 C ATOM 597 O ARG A 41 -2.870 12.870 8.066 1.00 0.00 O ATOM 598 CB ARG A 41 -4.238 12.659 11.122 1.00 0.00 C ATOM 599 CG ARG A 41 -3.216 13.764 11.316 1.00 0.00 C ATOM 600 CD ARG A 41 -2.558 13.680 12.677 1.00 0.00 C ATOM 601 NE ARG A 41 -1.820 12.413 12.845 1.00 0.00 N ATOM 602 CZ ARG A 41 -0.512 12.303 13.140 1.00 0.00 C ATOM 603 NH1 ARG A 41 0.233 13.394 13.353 1.00 0.00 N ATOM 604 NH2 ARG A 41 0.045 11.099 13.223 1.00 0.00 N ATOM 0 H ARG A 41 -5.279 10.490 10.101 1.00 0.00 H new ATOM 0 HA ARG A 41 -5.083 13.297 9.238 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -5.141 12.910 11.678 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -3.847 11.736 11.549 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -2.455 13.698 10.538 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -3.702 14.734 11.205 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.875 14.520 12.804 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -3.317 13.766 13.455 1.00 0.00 H new ATOM 0 HE ARG A 41 -2.346 11.547 12.727 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -0.190 14.320 13.292 1.00 0.00 H new ATOM 0 HH12 ARG A 41 1.224 13.299 13.576 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -0.519 10.264 13.063 1.00 0.00 H new ATOM 0 HH22 ARG A 41 1.036 11.010 13.446 1.00 0.00 H new ATOM 618 N GLU A 42 -2.746 10.949 9.207 1.00 0.00 N ATOM 619 CA GLU A 42 -1.457 10.578 8.662 1.00 0.00 C ATOM 620 C GLU A 42 -1.609 9.716 7.421 1.00 0.00 C ATOM 621 O GLU A 42 -2.710 9.263 7.091 1.00 0.00 O ATOM 622 CB GLU A 42 -0.602 9.891 9.734 1.00 0.00 C ATOM 623 CG GLU A 42 -1.207 8.617 10.284 1.00 0.00 C ATOM 624 CD GLU A 42 -0.515 8.139 11.521 1.00 0.00 C ATOM 625 OE1 GLU A 42 -0.856 8.615 12.622 1.00 0.00 O ATOM 626 OE2 GLU A 42 0.382 7.275 11.438 1.00 0.00 O ATOM 0 H GLU A 42 -3.153 10.255 9.835 1.00 0.00 H new ATOM 0 HA GLU A 42 -0.939 11.486 8.353 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.377 9.663 9.312 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.440 10.588 10.556 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -2.261 8.785 10.504 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -1.160 7.839 9.522 1.00 0.00 H new ATOM 633 N VAL A 43 -0.522 9.483 6.747 1.00 0.00 N ATOM 634 CA VAL A 43 -0.555 8.753 5.521 1.00 0.00 C ATOM 635 C VAL A 43 -0.393 7.250 5.791 1.00 0.00 C ATOM 636 O VAL A 43 0.443 6.829 6.598 1.00 0.00 O ATOM 637 CB VAL A 43 0.512 9.285 4.515 1.00 0.00 C ATOM 638 CG1 VAL A 43 1.926 8.882 4.881 1.00 0.00 C ATOM 639 CG2 VAL A 43 0.176 8.903 3.101 1.00 0.00 C ATOM 0 H VAL A 43 0.407 9.793 7.032 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.528 8.904 5.054 1.00 0.00 H new ATOM 0 HB VAL A 43 0.480 10.372 4.584 1.00 0.00 H new ATOM 0 HG11 VAL A 43 2.621 9.282 4.143 1.00 0.00 H new ATOM 0 HG12 VAL A 43 2.174 9.278 5.866 1.00 0.00 H new ATOM 0 HG13 VAL A 43 2.002 7.795 4.898 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.941 9.290 2.428 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.135 7.817 3.017 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -0.792 9.324 2.831 1.00 0.00 H new ATOM 649 N HIS A 44 -1.237 6.469 5.179 1.00 0.00 N ATOM 650 CA HIS A 44 -1.206 5.030 5.309 1.00 0.00 C ATOM 651 C HIS A 44 -1.010 4.413 3.954 1.00 0.00 C ATOM 652 O HIS A 44 -1.600 4.869 2.965 1.00 0.00 O ATOM 653 CB HIS A 44 -2.491 4.478 5.964 1.00 0.00 C ATOM 654 CG HIS A 44 -2.612 4.710 7.451 1.00 0.00 C ATOM 655 ND1 HIS A 44 -2.978 3.730 8.345 1.00 0.00 N ATOM 656 CD2 HIS A 44 -2.437 5.833 8.193 1.00 0.00 C ATOM 657 CE1 HIS A 44 -3.012 4.256 9.565 1.00 0.00 C ATOM 658 NE2 HIS A 44 -2.690 5.540 9.534 1.00 0.00 N ATOM 0 H HIS A 44 -1.977 6.813 4.567 1.00 0.00 H new ATOM 0 HA HIS A 44 -0.374 4.768 5.963 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.352 4.930 5.472 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -2.543 3.406 5.776 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -3.188 2.760 8.110 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -2.148 6.799 7.807 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -3.268 3.710 10.461 1.00 0.00 H new ATOM 666 N CYS A 45 -0.171 3.430 3.902 1.00 0.00 N ATOM 667 CA CYS A 45 0.130 2.725 2.684 1.00 0.00 C ATOM 668 C CYS A 45 -0.874 1.595 2.534 1.00 0.00 C ATOM 669 O CYS A 45 -0.844 0.626 3.294 1.00 0.00 O ATOM 670 CB CYS A 45 1.566 2.196 2.780 1.00 0.00 C ATOM 671 SG CYS A 45 2.262 1.364 1.317 1.00 0.00 S ATOM 0 H CYS A 45 0.337 3.083 4.716 1.00 0.00 H new ATOM 0 HA CYS A 45 0.058 3.372 1.809 1.00 0.00 H new ATOM 0 HB2 CYS A 45 2.216 3.034 3.030 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.611 1.498 3.616 1.00 0.00 H new ATOM 676 N HIS A 46 -1.817 1.771 1.637 1.00 0.00 N ATOM 677 CA HIS A 46 -2.848 0.793 1.403 1.00 0.00 C ATOM 678 C HIS A 46 -2.383 -0.177 0.345 1.00 0.00 C ATOM 679 O HIS A 46 -2.102 0.215 -0.792 1.00 0.00 O ATOM 680 CB HIS A 46 -4.149 1.482 0.976 1.00 0.00 C ATOM 681 CG HIS A 46 -4.677 2.453 1.997 1.00 0.00 C ATOM 682 ND1 HIS A 46 -4.642 3.822 1.845 1.00 0.00 N ATOM 683 CD2 HIS A 46 -5.257 2.224 3.200 1.00 0.00 C ATOM 684 CE1 HIS A 46 -5.189 4.373 2.938 1.00 0.00 C ATOM 685 NE2 HIS A 46 -5.581 3.445 3.792 1.00 0.00 N ATOM 0 H HIS A 46 -1.889 2.601 1.048 1.00 0.00 H new ATOM 0 HA HIS A 46 -3.046 0.245 2.325 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -3.980 2.010 0.037 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -4.907 0.723 0.783 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -5.439 1.251 3.632 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -5.295 5.436 3.099 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -6.028 3.591 4.697 1.00 0.00 H new ATOM 693 N CYS A 47 -2.290 -1.413 0.719 1.00 0.00 N ATOM 694 CA CYS A 47 -1.784 -2.445 -0.150 1.00 0.00 C ATOM 695 C CYS A 47 -2.906 -3.097 -0.929 1.00 0.00 C ATOM 696 O CYS A 47 -3.865 -3.597 -0.345 1.00 0.00 O ATOM 697 CB CYS A 47 -1.050 -3.477 0.688 1.00 0.00 C ATOM 698 SG CYS A 47 0.266 -2.752 1.712 1.00 0.00 S ATOM 0 H CYS A 47 -2.564 -1.745 1.644 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.098 -2.001 -0.871 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -1.765 -3.989 1.333 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -0.618 -4.231 0.030 1.00 0.00 H new ATOM 703 N TYR A 48 -2.791 -3.089 -2.233 1.00 0.00 N ATOM 704 CA TYR A 48 -3.785 -3.677 -3.098 1.00 0.00 C ATOM 705 C TYR A 48 -3.236 -4.952 -3.702 1.00 0.00 C ATOM 706 O TYR A 48 -2.062 -5.005 -4.113 1.00 0.00 O ATOM 707 CB TYR A 48 -4.150 -2.734 -4.248 1.00 0.00 C ATOM 708 CG TYR A 48 -4.671 -1.374 -3.852 1.00 0.00 C ATOM 709 CD1 TYR A 48 -6.028 -1.140 -3.698 1.00 0.00 C ATOM 710 CD2 TYR A 48 -3.800 -0.314 -3.677 1.00 0.00 C ATOM 711 CE1 TYR A 48 -6.494 0.123 -3.382 1.00 0.00 C ATOM 712 CE2 TYR A 48 -4.252 0.935 -3.351 1.00 0.00 C ATOM 713 CZ TYR A 48 -5.594 1.157 -3.207 1.00 0.00 C ATOM 714 OH TYR A 48 -6.035 2.425 -2.923 1.00 0.00 O ATOM 0 H TYR A 48 -2.002 -2.673 -2.728 1.00 0.00 H new ATOM 0 HA TYR A 48 -4.673 -3.875 -2.497 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -3.266 -2.595 -4.871 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -4.903 -3.223 -4.867 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -6.729 -1.952 -3.826 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -2.739 -0.476 -3.801 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -7.554 0.300 -3.273 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -3.551 1.744 -3.208 1.00 0.00 H new ATOM 0 HH TYR A 48 -5.352 2.901 -2.407 1.00 0.00 H new ATOM 724 N GLY A 49 -4.059 -5.952 -3.772 1.00 0.00 N ATOM 725 CA GLY A 49 -3.677 -7.196 -4.372 1.00 0.00 C ATOM 726 C GLY A 49 -4.876 -8.060 -4.586 1.00 0.00 C ATOM 727 O GLY A 49 -5.997 -7.544 -4.688 1.00 0.00 O ATOM 0 H GLY A 49 -5.014 -5.931 -3.416 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -3.180 -7.010 -5.324 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.959 -7.710 -3.733 1.00 0.00 H new ATOM 731 N ASP A 50 -4.666 -9.342 -4.654 1.00 0.00 N ATOM 732 CA ASP A 50 -5.748 -10.286 -4.797 1.00 0.00 C ATOM 733 C ASP A 50 -5.713 -11.215 -3.606 1.00 0.00 C ATOM 734 O ASP A 50 -4.640 -11.674 -3.189 1.00 0.00 O ATOM 735 CB ASP A 50 -5.672 -11.079 -6.126 1.00 0.00 C ATOM 736 CG ASP A 50 -4.544 -12.094 -6.192 1.00 0.00 C ATOM 737 OD1 ASP A 50 -4.817 -13.313 -6.042 1.00 0.00 O ATOM 738 OD2 ASP A 50 -3.371 -11.700 -6.413 1.00 0.00 O ATOM 0 H ASP A 50 -3.740 -9.768 -4.612 1.00 0.00 H new ATOM 0 HA ASP A 50 -6.693 -9.743 -4.831 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -6.619 -11.597 -6.280 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -5.557 -10.374 -6.949 1.00 0.00 H new ATOM 743 N TYR A 51 -6.854 -11.434 -3.013 1.00 0.00 N ATOM 744 CA TYR A 51 -6.942 -12.247 -1.831 1.00 0.00 C ATOM 745 C TYR A 51 -8.194 -13.093 -1.907 1.00 0.00 C ATOM 746 O TYR A 51 -9.259 -12.588 -2.269 1.00 0.00 O ATOM 747 CB TYR A 51 -6.961 -11.328 -0.601 1.00 0.00 C ATOM 748 CG TYR A 51 -6.898 -12.013 0.750 1.00 0.00 C ATOM 749 CD1 TYR A 51 -7.934 -11.885 1.656 1.00 0.00 C ATOM 750 CD2 TYR A 51 -5.786 -12.763 1.126 1.00 0.00 C ATOM 751 CE1 TYR A 51 -7.874 -12.476 2.898 1.00 0.00 C ATOM 752 CE2 TYR A 51 -5.721 -13.367 2.371 1.00 0.00 C ATOM 753 CZ TYR A 51 -6.769 -13.217 3.254 1.00 0.00 C ATOM 754 OH TYR A 51 -6.715 -13.802 4.501 1.00 0.00 O ATOM 0 H TYR A 51 -7.746 -11.056 -3.333 1.00 0.00 H new ATOM 0 HA TYR A 51 -6.084 -12.914 -1.752 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -6.119 -10.640 -0.675 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -7.869 -10.726 -0.638 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -8.807 -11.310 1.384 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -4.962 -12.875 0.437 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -8.693 -12.359 3.593 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -4.856 -13.951 2.648 1.00 0.00 H new ATOM 0 HH TYR A 51 -5.871 -14.291 4.597 1.00 0.00 H new ATOM 764 N HIS A 52 -8.061 -14.353 -1.601 1.00 0.00 N ATOM 765 CA HIS A 52 -9.151 -15.298 -1.621 1.00 0.00 C ATOM 766 C HIS A 52 -8.715 -16.498 -0.836 1.00 0.00 C ATOM 767 O HIS A 52 -7.833 -17.240 -1.322 1.00 0.00 O ATOM 768 CB HIS A 52 -9.546 -15.696 -3.062 1.00 0.00 C ATOM 769 CG HIS A 52 -10.674 -16.694 -3.138 1.00 0.00 C ATOM 770 ND1 HIS A 52 -10.541 -17.970 -3.647 1.00 0.00 N ATOM 771 CD2 HIS A 52 -11.971 -16.579 -2.757 1.00 0.00 C ATOM 772 CE1 HIS A 52 -11.726 -18.579 -3.559 1.00 0.00 C ATOM 773 NE2 HIS A 52 -12.633 -17.776 -3.024 1.00 0.00 N ATOM 774 OXT HIS A 52 -9.197 -16.679 0.294 1.00 0.00 O ATOM 0 H HIS A 52 -7.170 -14.765 -1.323 1.00 0.00 H new ATOM 0 HA HIS A 52 -10.039 -14.846 -1.179 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -9.832 -14.798 -3.610 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -8.673 -16.112 -3.565 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -12.419 -15.700 -2.317 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -11.919 -19.592 -3.881 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -13.614 -17.990 -2.844 1.00 0.00 H new TER 782 HIS A 52