USER MOD reduce.3.24.130724 H: found=0, std=0, add=285, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 285 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 546 HIS HE2 : A 546 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 550 HIS HE2 : A 550 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 519 SER OG : rot 180:sc= 0 USER MOD Single : A 520 SER OG : rot 180:sc= 0 USER MOD Single : A 522 SER OG : rot 180:sc= 0 USER MOD Single : A 523 SER OG : rot -58:sc= 0.00227 USER MOD Single : A 526 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 528 HIS : no HD1:sc= -1.28 K(o=-1.3,f=-2!) USER MOD Single : A 531 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 532 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 535 LYS NZ :NH3+ -119:sc= 0 (180deg=-0.0563) USER MOD Single : A 538 SER OG : rot 180:sc= 0 USER MOD Single : A 540 LYS NZ :NH3+ -162:sc= -0.0116 (180deg=-0.166) USER MOD Single : A 541 SER OG : rot 180:sc= 0 USER MOD Single : A 542 GLN : amide:sc= -2.66! C(o=-2.7!,f=-3.5!) USER MOD Single : A 547 GLN : amide:sc= -0.584 X(o=-0.58,f=-1.1) USER MOD Single : A 551 THR OG1 : rot -49:sc= 0.549 USER MOD Single : A 554 SER OG : rot 180:sc= 0 USER MOD Single : A 557 SER OG : rot 180:sc= 0 USER MOD Single : A 558 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 518 -30.481 -10.428 7.258 1.00 0.00 N ATOM 2 CA GLY A 518 -29.925 -10.585 5.926 1.00 0.00 C ATOM 3 C GLY A 518 -28.958 -9.474 5.567 1.00 0.00 C ATOM 4 O GLY A 518 -27.743 -9.669 5.588 1.00 0.00 O ATOM 0 HA2 GLY A 518 -29.412 -11.544 5.861 1.00 0.00 H new ATOM 0 HA3 GLY A 518 -30.735 -10.607 5.197 1.00 0.00 H new ATOM 8 N SER A 519 -29.499 -8.306 5.234 1.00 0.00 N ATOM 9 CA SER A 519 -28.675 -7.161 4.863 1.00 0.00 C ATOM 10 C SER A 519 -27.704 -7.530 3.746 1.00 0.00 C ATOM 11 O SER A 519 -26.522 -7.191 3.799 1.00 0.00 O ATOM 12 CB SER A 519 -27.901 -6.647 6.078 1.00 0.00 C ATOM 13 OG SER A 519 -28.767 -6.014 7.004 1.00 0.00 O ATOM 0 H SER A 519 -30.503 -8.128 5.214 1.00 0.00 H new ATOM 0 HA SER A 519 -29.335 -6.372 4.502 1.00 0.00 H new ATOM 0 HB2 SER A 519 -27.388 -7.477 6.564 1.00 0.00 H new ATOM 0 HB3 SER A 519 -27.134 -5.944 5.754 1.00 0.00 H new ATOM 0 HG SER A 519 -28.248 -5.696 7.772 1.00 0.00 H new ATOM 19 N SER A 520 -28.213 -8.227 2.734 1.00 0.00 N ATOM 20 CA SER A 520 -27.391 -8.646 1.605 1.00 0.00 C ATOM 21 C SER A 520 -27.313 -7.545 0.552 1.00 0.00 C ATOM 22 O SER A 520 -28.241 -6.753 0.396 1.00 0.00 O ATOM 23 CB SER A 520 -27.955 -9.924 0.982 1.00 0.00 C ATOM 24 OG SER A 520 -27.457 -11.075 1.641 1.00 0.00 O ATOM 0 H SER A 520 -29.190 -8.513 2.673 1.00 0.00 H new ATOM 0 HA SER A 520 -26.385 -8.844 1.974 1.00 0.00 H new ATOM 0 HB2 SER A 520 -29.043 -9.911 1.039 1.00 0.00 H new ATOM 0 HB3 SER A 520 -27.692 -9.964 -0.075 1.00 0.00 H new ATOM 0 HG SER A 520 -27.834 -11.879 1.225 1.00 0.00 H new ATOM 30 N GLY A 521 -26.197 -7.502 -0.170 1.00 0.00 N ATOM 31 CA GLY A 521 -26.017 -6.495 -1.199 1.00 0.00 C ATOM 32 C GLY A 521 -24.611 -6.491 -1.766 1.00 0.00 C ATOM 33 O GLY A 521 -24.423 -6.378 -2.977 1.00 0.00 O ATOM 0 H GLY A 521 -25.414 -8.147 -0.060 1.00 0.00 H new ATOM 0 HA2 GLY A 521 -26.730 -6.671 -2.004 1.00 0.00 H new ATOM 0 HA3 GLY A 521 -26.241 -5.512 -0.785 1.00 0.00 H new ATOM 37 N SER A 522 -23.620 -6.612 -0.888 1.00 0.00 N ATOM 38 CA SER A 522 -22.223 -6.616 -1.308 1.00 0.00 C ATOM 39 C SER A 522 -21.928 -7.817 -2.201 1.00 0.00 C ATOM 40 O SER A 522 -22.358 -8.935 -1.919 1.00 0.00 O ATOM 41 CB SER A 522 -21.302 -6.635 -0.087 1.00 0.00 C ATOM 42 OG SER A 522 -20.064 -6.008 -0.372 1.00 0.00 O ATOM 0 H SER A 522 -23.758 -6.709 0.118 1.00 0.00 H new ATOM 0 HA SER A 522 -22.038 -5.706 -1.879 1.00 0.00 H new ATOM 0 HB2 SER A 522 -21.787 -6.127 0.746 1.00 0.00 H new ATOM 0 HB3 SER A 522 -21.128 -7.665 0.225 1.00 0.00 H new ATOM 0 HG SER A 522 -19.494 -6.032 0.425 1.00 0.00 H new ATOM 48 N SER A 523 -21.191 -7.576 -3.281 1.00 0.00 N ATOM 49 CA SER A 523 -20.840 -8.636 -4.219 1.00 0.00 C ATOM 50 C SER A 523 -19.333 -8.873 -4.232 1.00 0.00 C ATOM 51 O SER A 523 -18.732 -9.065 -5.289 1.00 0.00 O ATOM 52 CB SER A 523 -21.324 -8.281 -5.626 1.00 0.00 C ATOM 53 OG SER A 523 -21.467 -9.443 -6.424 1.00 0.00 O ATOM 0 H SER A 523 -20.826 -6.656 -3.528 1.00 0.00 H new ATOM 0 HA SER A 523 -21.331 -9.553 -3.894 1.00 0.00 H new ATOM 0 HB2 SER A 523 -22.279 -7.758 -5.565 1.00 0.00 H new ATOM 0 HB3 SER A 523 -20.616 -7.598 -6.096 1.00 0.00 H new ATOM 0 HG SER A 523 -20.609 -9.915 -6.472 1.00 0.00 H new ATOM 59 N GLY A 524 -18.727 -8.858 -3.048 1.00 0.00 N ATOM 60 CA GLY A 524 -17.296 -9.072 -2.945 1.00 0.00 C ATOM 61 C GLY A 524 -16.635 -8.113 -1.975 1.00 0.00 C ATOM 62 O GLY A 524 -16.602 -6.906 -2.212 1.00 0.00 O ATOM 0 H GLY A 524 -19.202 -8.701 -2.159 1.00 0.00 H new ATOM 0 HA2 GLY A 524 -17.107 -10.096 -2.624 1.00 0.00 H new ATOM 0 HA3 GLY A 524 -16.843 -8.958 -3.930 1.00 0.00 H new ATOM 66 N GLU A 525 -16.108 -8.651 -0.879 1.00 0.00 N ATOM 67 CA GLU A 525 -15.447 -7.833 0.131 1.00 0.00 C ATOM 68 C GLU A 525 -14.107 -7.312 -0.382 1.00 0.00 C ATOM 69 O GLU A 525 -13.393 -8.008 -1.104 1.00 0.00 O ATOM 70 CB GLU A 525 -15.235 -8.639 1.414 1.00 0.00 C ATOM 71 CG GLU A 525 -14.324 -9.841 1.234 1.00 0.00 C ATOM 72 CD GLU A 525 -14.636 -10.961 2.208 1.00 0.00 C ATOM 73 OE1 GLU A 525 -14.899 -10.662 3.392 1.00 0.00 O ATOM 74 OE2 GLU A 525 -14.617 -12.136 1.786 1.00 0.00 O ATOM 0 H GLU A 525 -16.126 -9.649 -0.668 1.00 0.00 H new ATOM 0 HA GLU A 525 -16.090 -6.980 0.348 1.00 0.00 H new ATOM 0 HB2 GLU A 525 -14.814 -7.986 2.178 1.00 0.00 H new ATOM 0 HB3 GLU A 525 -16.202 -8.979 1.783 1.00 0.00 H new ATOM 0 HG2 GLU A 525 -14.419 -10.214 0.214 1.00 0.00 H new ATOM 0 HG3 GLU A 525 -13.288 -9.529 1.364 1.00 0.00 H new ATOM 81 N LYS A 526 -13.774 -6.082 -0.005 1.00 0.00 N ATOM 82 CA LYS A 526 -12.521 -5.466 -0.425 1.00 0.00 C ATOM 83 C LYS A 526 -11.656 -5.115 0.781 1.00 0.00 C ATOM 84 O LYS A 526 -11.663 -3.977 1.253 1.00 0.00 O ATOM 85 CB LYS A 526 -12.799 -4.207 -1.250 1.00 0.00 C ATOM 86 CG LYS A 526 -13.573 -4.477 -2.529 1.00 0.00 C ATOM 87 CD LYS A 526 -15.073 -4.423 -2.295 1.00 0.00 C ATOM 88 CE LYS A 526 -15.567 -2.990 -2.172 1.00 0.00 C ATOM 89 NZ LYS A 526 -17.017 -2.930 -1.837 1.00 0.00 N ATOM 0 H LYS A 526 -14.355 -5.492 0.591 1.00 0.00 H new ATOM 0 HA LYS A 526 -11.981 -6.185 -1.041 1.00 0.00 H new ATOM 0 HB2 LYS A 526 -13.359 -3.499 -0.639 1.00 0.00 H new ATOM 0 HB3 LYS A 526 -11.851 -3.731 -1.502 1.00 0.00 H new ATOM 0 HG2 LYS A 526 -13.295 -3.743 -3.285 1.00 0.00 H new ATOM 0 HG3 LYS A 526 -13.300 -5.457 -2.921 1.00 0.00 H new ATOM 0 HD2 LYS A 526 -15.589 -4.917 -3.118 1.00 0.00 H new ATOM 0 HD3 LYS A 526 -15.321 -4.973 -1.387 1.00 0.00 H new ATOM 0 HE2 LYS A 526 -14.995 -2.473 -1.402 1.00 0.00 H new ATOM 0 HE3 LYS A 526 -15.389 -2.463 -3.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 526 -17.315 -1.936 -1.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 526 -17.566 -3.401 -2.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 526 -17.184 -3.411 -0.930 1.00 0.00 H new ATOM 103 N LEU A 527 -10.912 -6.098 1.275 1.00 0.00 N ATOM 104 CA LEU A 527 -10.040 -5.892 2.427 1.00 0.00 C ATOM 105 C LEU A 527 -9.212 -4.622 2.263 1.00 0.00 C ATOM 106 O LEU A 527 -9.194 -3.762 3.144 1.00 0.00 O ATOM 107 CB LEU A 527 -9.115 -7.097 2.612 1.00 0.00 C ATOM 108 CG LEU A 527 -9.746 -8.470 2.376 1.00 0.00 C ATOM 109 CD1 LEU A 527 -8.844 -9.571 2.913 1.00 0.00 C ATOM 110 CD2 LEU A 527 -11.122 -8.543 3.021 1.00 0.00 C ATOM 0 H LEU A 527 -10.895 -7.045 0.897 1.00 0.00 H new ATOM 0 HA LEU A 527 -10.667 -5.783 3.312 1.00 0.00 H new ATOM 0 HB2 LEU A 527 -8.268 -6.987 1.934 1.00 0.00 H new ATOM 0 HB3 LEU A 527 -8.717 -7.072 3.626 1.00 0.00 H new ATOM 0 HG LEU A 527 -9.863 -8.615 1.302 1.00 0.00 H new ATOM 0 HD11 LEU A 527 -9.309 -10.541 2.736 1.00 0.00 H new ATOM 0 HD12 LEU A 527 -7.881 -9.532 2.405 1.00 0.00 H new ATOM 0 HD13 LEU A 527 -8.695 -9.430 3.983 1.00 0.00 H new ATOM 0 HD21 LEU A 527 -11.556 -9.527 2.843 1.00 0.00 H new ATOM 0 HD22 LEU A 527 -11.030 -8.376 4.094 1.00 0.00 H new ATOM 0 HD23 LEU A 527 -11.767 -7.778 2.589 1.00 0.00 H new ATOM 122 N HIS A 528 -8.529 -4.509 1.128 1.00 0.00 N ATOM 123 CA HIS A 528 -7.701 -3.342 0.846 1.00 0.00 C ATOM 124 C HIS A 528 -7.926 -2.846 -0.579 1.00 0.00 C ATOM 125 O HIS A 528 -7.396 -3.414 -1.533 1.00 0.00 O ATOM 126 CB HIS A 528 -6.224 -3.676 1.055 1.00 0.00 C ATOM 127 CG HIS A 528 -5.828 -3.767 2.497 1.00 0.00 C ATOM 128 ND1 HIS A 528 -5.317 -2.701 3.207 1.00 0.00 N ATOM 129 CD2 HIS A 528 -5.873 -4.807 3.363 1.00 0.00 C ATOM 130 CE1 HIS A 528 -5.063 -3.081 4.446 1.00 0.00 C ATOM 131 NE2 HIS A 528 -5.392 -4.355 4.567 1.00 0.00 N ATOM 0 H HIS A 528 -8.533 -5.212 0.389 1.00 0.00 H new ATOM 0 HA HIS A 528 -7.988 -2.549 1.537 1.00 0.00 H new ATOM 0 HB2 HIS A 528 -6.002 -4.624 0.565 1.00 0.00 H new ATOM 0 HB3 HIS A 528 -5.615 -2.915 0.567 1.00 0.00 H new ATOM 0 HD2 HIS A 528 -6.222 -5.806 3.147 1.00 0.00 H new ATOM 0 HE1 HIS A 528 -4.656 -2.457 5.227 1.00 0.00 H new ATOM 0 HE2 HIS A 528 -5.303 -4.912 5.417 1.00 0.00 H new ATOM 139 N GLU A 529 -8.716 -1.786 -0.714 1.00 0.00 N ATOM 140 CA GLU A 529 -9.012 -1.217 -2.023 1.00 0.00 C ATOM 141 C GLU A 529 -8.089 -0.040 -2.326 1.00 0.00 C ATOM 142 O GLU A 529 -7.567 0.605 -1.416 1.00 0.00 O ATOM 143 CB GLU A 529 -10.472 -0.763 -2.089 1.00 0.00 C ATOM 144 CG GLU A 529 -11.008 -0.640 -3.505 1.00 0.00 C ATOM 145 CD GLU A 529 -12.420 -0.089 -3.549 1.00 0.00 C ATOM 146 OE1 GLU A 529 -12.770 0.718 -2.663 1.00 0.00 O ATOM 147 OE2 GLU A 529 -13.175 -0.464 -4.471 1.00 0.00 O ATOM 0 H GLU A 529 -9.162 -1.304 0.066 1.00 0.00 H new ATOM 0 HA GLU A 529 -8.845 -1.991 -2.772 1.00 0.00 H new ATOM 0 HB2 GLU A 529 -11.089 -1.471 -1.536 1.00 0.00 H new ATOM 0 HB3 GLU A 529 -10.567 0.201 -1.589 1.00 0.00 H new ATOM 0 HG2 GLU A 529 -10.351 0.009 -4.083 1.00 0.00 H new ATOM 0 HG3 GLU A 529 -10.989 -1.619 -3.983 1.00 0.00 H new ATOM 154 N CYS A 530 -7.890 0.233 -3.612 1.00 0.00 N ATOM 155 CA CYS A 530 -7.029 1.330 -4.037 1.00 0.00 C ATOM 156 C CYS A 530 -7.833 2.616 -4.212 1.00 0.00 C ATOM 157 O CYS A 530 -8.759 2.676 -5.020 1.00 0.00 O ATOM 158 CB CYS A 530 -6.324 0.975 -5.347 1.00 0.00 C ATOM 159 SG CYS A 530 -4.877 2.016 -5.719 1.00 0.00 S ATOM 0 H CYS A 530 -8.314 -0.291 -4.378 1.00 0.00 H new ATOM 0 HA CYS A 530 -6.280 1.492 -3.262 1.00 0.00 H new ATOM 0 HB2 CYS A 530 -6.007 -0.067 -5.306 1.00 0.00 H new ATOM 0 HB3 CYS A 530 -7.039 1.059 -6.166 1.00 0.00 H new ATOM 164 N ASN A 531 -7.471 3.641 -3.448 1.00 0.00 N ATOM 165 CA ASN A 531 -8.158 4.926 -3.518 1.00 0.00 C ATOM 166 C ASN A 531 -7.602 5.779 -4.654 1.00 0.00 C ATOM 167 O ASN A 531 -7.534 7.003 -4.548 1.00 0.00 O ATOM 168 CB ASN A 531 -8.022 5.674 -2.190 1.00 0.00 C ATOM 169 CG ASN A 531 -8.917 5.099 -1.108 1.00 0.00 C ATOM 170 OD1 ASN A 531 -10.121 4.933 -1.307 1.00 0.00 O ATOM 171 ND2 ASN A 531 -8.331 4.793 0.043 1.00 0.00 N ATOM 0 H ASN A 531 -6.706 3.607 -2.774 1.00 0.00 H new ATOM 0 HA ASN A 531 -9.213 4.735 -3.713 1.00 0.00 H new ATOM 0 HB2 ASN A 531 -6.984 5.634 -1.858 1.00 0.00 H new ATOM 0 HB3 ASN A 531 -8.269 6.725 -2.341 1.00 0.00 H new ATOM 0 HD21 ASN A 531 -8.882 4.403 0.808 1.00 0.00 H new ATOM 0 HD22 ASN A 531 -7.330 4.948 0.163 1.00 0.00 H new ATOM 178 N ASN A 532 -7.208 5.123 -5.740 1.00 0.00 N ATOM 179 CA ASN A 532 -6.658 5.822 -6.897 1.00 0.00 C ATOM 180 C ASN A 532 -7.341 5.367 -8.183 1.00 0.00 C ATOM 181 O ASN A 532 -7.780 6.187 -8.989 1.00 0.00 O ATOM 182 CB ASN A 532 -5.150 5.580 -6.995 1.00 0.00 C ATOM 183 CG ASN A 532 -4.347 6.625 -6.243 1.00 0.00 C ATOM 184 OD1 ASN A 532 -3.986 6.430 -5.083 1.00 0.00 O ATOM 185 ND2 ASN A 532 -4.065 7.742 -6.904 1.00 0.00 N ATOM 0 H ASN A 532 -7.259 4.110 -5.844 1.00 0.00 H new ATOM 0 HA ASN A 532 -6.841 6.889 -6.767 1.00 0.00 H new ATOM 0 HB2 ASN A 532 -4.917 4.592 -6.599 1.00 0.00 H new ATOM 0 HB3 ASN A 532 -4.852 5.581 -8.043 1.00 0.00 H new ATOM 0 HD21 ASN A 532 -3.528 8.481 -6.450 1.00 0.00 H new ATOM 0 HD22 ASN A 532 -4.385 7.860 -7.865 1.00 0.00 H new ATOM 192 N CYS A 533 -7.428 4.054 -8.367 1.00 0.00 N ATOM 193 CA CYS A 533 -8.058 3.488 -9.554 1.00 0.00 C ATOM 194 C CYS A 533 -9.342 2.749 -9.188 1.00 0.00 C ATOM 195 O CYS A 533 -10.374 2.917 -9.837 1.00 0.00 O ATOM 196 CB CYS A 533 -7.094 2.536 -10.264 1.00 0.00 C ATOM 197 SG CYS A 533 -6.504 1.162 -9.224 1.00 0.00 S ATOM 0 H CYS A 533 -7.070 3.362 -7.709 1.00 0.00 H new ATOM 0 HA CYS A 533 -8.310 4.308 -10.227 1.00 0.00 H new ATOM 0 HB2 CYS A 533 -7.589 2.125 -11.144 1.00 0.00 H new ATOM 0 HB3 CYS A 533 -6.234 3.104 -10.618 1.00 0.00 H new ATOM 202 N GLY A 534 -9.270 1.929 -8.144 1.00 0.00 N ATOM 203 CA GLY A 534 -10.432 1.176 -7.709 1.00 0.00 C ATOM 204 C GLY A 534 -10.165 -0.314 -7.640 1.00 0.00 C ATOM 205 O GLY A 534 -11.075 -1.125 -7.813 1.00 0.00 O ATOM 0 H GLY A 534 -8.427 1.773 -7.591 1.00 0.00 H new ATOM 0 HA2 GLY A 534 -10.745 1.532 -6.727 1.00 0.00 H new ATOM 0 HA3 GLY A 534 -11.259 1.362 -8.394 1.00 0.00 H new ATOM 209 N LYS A 535 -8.913 -0.678 -7.386 1.00 0.00 N ATOM 210 CA LYS A 535 -8.526 -2.081 -7.294 1.00 0.00 C ATOM 211 C LYS A 535 -8.713 -2.604 -5.873 1.00 0.00 C ATOM 212 O LYS A 535 -9.054 -1.849 -4.964 1.00 0.00 O ATOM 213 CB LYS A 535 -7.070 -2.260 -7.728 1.00 0.00 C ATOM 214 CG LYS A 535 -6.906 -2.532 -9.213 1.00 0.00 C ATOM 215 CD LYS A 535 -5.656 -3.347 -9.496 1.00 0.00 C ATOM 216 CE LYS A 535 -5.547 -3.707 -10.970 1.00 0.00 C ATOM 217 NZ LYS A 535 -5.308 -2.506 -11.818 1.00 0.00 N ATOM 0 H LYS A 535 -8.148 -0.020 -7.240 1.00 0.00 H new ATOM 0 HA LYS A 535 -9.170 -2.654 -7.961 1.00 0.00 H new ATOM 0 HB2 LYS A 535 -6.509 -1.362 -7.468 1.00 0.00 H new ATOM 0 HB3 LYS A 535 -6.631 -3.084 -7.166 1.00 0.00 H new ATOM 0 HG2 LYS A 535 -7.781 -3.065 -9.585 1.00 0.00 H new ATOM 0 HG3 LYS A 535 -6.855 -1.587 -9.753 1.00 0.00 H new ATOM 0 HD2 LYS A 535 -4.775 -2.781 -9.192 1.00 0.00 H new ATOM 0 HD3 LYS A 535 -5.671 -4.258 -8.898 1.00 0.00 H new ATOM 0 HE2 LYS A 535 -4.734 -4.419 -11.111 1.00 0.00 H new ATOM 0 HE3 LYS A 535 -6.463 -4.202 -11.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 535 -6.092 -2.395 -12.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 535 -5.248 -1.661 -11.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 535 -4.417 -2.622 -12.341 1.00 0.00 H new ATOM 231 N ALA A 536 -8.485 -3.901 -5.691 1.00 0.00 N ATOM 232 CA ALA A 536 -8.625 -4.524 -4.380 1.00 0.00 C ATOM 233 C ALA A 536 -7.591 -5.628 -4.185 1.00 0.00 C ATOM 234 O ALA A 536 -7.267 -6.361 -5.119 1.00 0.00 O ATOM 235 CB ALA A 536 -10.031 -5.077 -4.206 1.00 0.00 C ATOM 0 H ALA A 536 -8.203 -4.540 -6.434 1.00 0.00 H new ATOM 0 HA ALA A 536 -8.451 -3.761 -3.621 1.00 0.00 H new ATOM 0 HB1 ALA A 536 -10.121 -5.539 -3.223 1.00 0.00 H new ATOM 0 HB2 ALA A 536 -10.754 -4.266 -4.294 1.00 0.00 H new ATOM 0 HB3 ALA A 536 -10.227 -5.823 -4.977 1.00 0.00 H new ATOM 241 N PHE A 537 -7.077 -5.740 -2.965 1.00 0.00 N ATOM 242 CA PHE A 537 -6.078 -6.754 -2.647 1.00 0.00 C ATOM 243 C PHE A 537 -6.308 -7.326 -1.251 1.00 0.00 C ATOM 244 O PHE A 537 -6.063 -6.658 -0.247 1.00 0.00 O ATOM 245 CB PHE A 537 -4.670 -6.162 -2.742 1.00 0.00 C ATOM 246 CG PHE A 537 -4.414 -5.428 -4.027 1.00 0.00 C ATOM 247 CD1 PHE A 537 -4.934 -4.160 -4.232 1.00 0.00 C ATOM 248 CD2 PHE A 537 -3.653 -6.006 -5.030 1.00 0.00 C ATOM 249 CE1 PHE A 537 -4.701 -3.483 -5.414 1.00 0.00 C ATOM 250 CE2 PHE A 537 -3.416 -5.334 -6.215 1.00 0.00 C ATOM 251 CZ PHE A 537 -3.940 -4.070 -6.406 1.00 0.00 C ATOM 0 H PHE A 537 -7.335 -5.142 -2.180 1.00 0.00 H new ATOM 0 HA PHE A 537 -6.174 -7.562 -3.372 1.00 0.00 H new ATOM 0 HB2 PHE A 537 -4.514 -5.480 -1.906 1.00 0.00 H new ATOM 0 HB3 PHE A 537 -3.939 -6.964 -2.639 1.00 0.00 H new ATOM 0 HD1 PHE A 537 -5.528 -3.695 -3.459 1.00 0.00 H new ATOM 0 HD2 PHE A 537 -3.240 -6.993 -4.885 1.00 0.00 H new ATOM 0 HE1 PHE A 537 -5.114 -2.496 -5.562 1.00 0.00 H new ATOM 0 HE2 PHE A 537 -2.822 -5.796 -6.990 1.00 0.00 H new ATOM 0 HZ PHE A 537 -3.755 -3.542 -7.330 1.00 0.00 H new ATOM 261 N SER A 538 -6.782 -8.567 -1.197 1.00 0.00 N ATOM 262 CA SER A 538 -7.051 -9.228 0.075 1.00 0.00 C ATOM 263 C SER A 538 -5.893 -9.024 1.048 1.00 0.00 C ATOM 264 O SER A 538 -6.063 -9.125 2.263 1.00 0.00 O ATOM 265 CB SER A 538 -7.291 -10.722 -0.144 1.00 0.00 C ATOM 266 OG SER A 538 -6.898 -11.474 0.992 1.00 0.00 O ATOM 0 H SER A 538 -6.988 -9.135 -2.019 1.00 0.00 H new ATOM 0 HA SER A 538 -7.948 -8.783 0.506 1.00 0.00 H new ATOM 0 HB2 SER A 538 -8.346 -10.897 -0.353 1.00 0.00 H new ATOM 0 HB3 SER A 538 -6.733 -11.059 -1.018 1.00 0.00 H new ATOM 0 HG SER A 538 -7.063 -12.426 0.827 1.00 0.00 H new ATOM 272 N PHE A 539 -4.715 -8.737 0.504 1.00 0.00 N ATOM 273 CA PHE A 539 -3.528 -8.520 1.322 1.00 0.00 C ATOM 274 C PHE A 539 -3.089 -7.059 1.268 1.00 0.00 C ATOM 275 O PHE A 539 -3.029 -6.456 0.196 1.00 0.00 O ATOM 276 CB PHE A 539 -2.387 -9.424 0.853 1.00 0.00 C ATOM 277 CG PHE A 539 -2.413 -10.792 1.473 1.00 0.00 C ATOM 278 CD1 PHE A 539 -3.550 -11.581 1.395 1.00 0.00 C ATOM 279 CD2 PHE A 539 -1.301 -11.290 2.133 1.00 0.00 C ATOM 280 CE1 PHE A 539 -3.577 -12.840 1.965 1.00 0.00 C ATOM 281 CE2 PHE A 539 -1.322 -12.548 2.704 1.00 0.00 C ATOM 282 CZ PHE A 539 -2.461 -13.325 2.619 1.00 0.00 C ATOM 0 H PHE A 539 -4.557 -8.649 -0.500 1.00 0.00 H new ATOM 0 HA PHE A 539 -3.779 -8.768 2.353 1.00 0.00 H new ATOM 0 HB2 PHE A 539 -2.436 -9.524 -0.231 1.00 0.00 H new ATOM 0 HB3 PHE A 539 -1.436 -8.946 1.087 1.00 0.00 H new ATOM 0 HD1 PHE A 539 -4.425 -11.208 0.883 1.00 0.00 H new ATOM 0 HD2 PHE A 539 -0.407 -10.688 2.202 1.00 0.00 H new ATOM 0 HE1 PHE A 539 -4.470 -13.444 1.899 1.00 0.00 H new ATOM 0 HE2 PHE A 539 -0.449 -12.924 3.216 1.00 0.00 H new ATOM 0 HZ PHE A 539 -2.479 -14.309 3.063 1.00 0.00 H new ATOM 292 N LYS A 540 -2.784 -6.495 2.432 1.00 0.00 N ATOM 293 CA LYS A 540 -2.350 -5.106 2.519 1.00 0.00 C ATOM 294 C LYS A 540 -1.103 -4.872 1.673 1.00 0.00 C ATOM 295 O LYS A 540 -1.136 -4.125 0.695 1.00 0.00 O ATOM 296 CB LYS A 540 -2.070 -4.728 3.975 1.00 0.00 C ATOM 297 CG LYS A 540 -1.408 -3.371 4.135 1.00 0.00 C ATOM 298 CD LYS A 540 -1.577 -2.830 5.545 1.00 0.00 C ATOM 299 CE LYS A 540 -0.483 -1.833 5.894 1.00 0.00 C ATOM 300 NZ LYS A 540 0.833 -2.501 6.094 1.00 0.00 N ATOM 0 H LYS A 540 -2.830 -6.979 3.329 1.00 0.00 H new ATOM 0 HA LYS A 540 -3.152 -4.476 2.134 1.00 0.00 H new ATOM 0 HB2 LYS A 540 -3.008 -4.733 4.530 1.00 0.00 H new ATOM 0 HB3 LYS A 540 -1.431 -5.489 4.423 1.00 0.00 H new ATOM 0 HG2 LYS A 540 -0.347 -3.453 3.901 1.00 0.00 H new ATOM 0 HG3 LYS A 540 -1.838 -2.669 3.421 1.00 0.00 H new ATOM 0 HD2 LYS A 540 -2.551 -2.350 5.637 1.00 0.00 H new ATOM 0 HD3 LYS A 540 -1.559 -3.655 6.257 1.00 0.00 H new ATOM 0 HE2 LYS A 540 -0.398 -1.094 5.097 1.00 0.00 H new ATOM 0 HE3 LYS A 540 -0.758 -1.294 6.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 540 1.469 -1.865 6.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 540 0.698 -3.378 6.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 540 1.251 -2.728 5.169 1.00 0.00 H new ATOM 314 N SER A 541 -0.004 -5.515 2.055 1.00 0.00 N ATOM 315 CA SER A 541 1.255 -5.375 1.333 1.00 0.00 C ATOM 316 C SER A 541 1.018 -5.361 -0.174 1.00 0.00 C ATOM 317 O SER A 541 1.464 -4.453 -0.875 1.00 0.00 O ATOM 318 CB SER A 541 2.208 -6.514 1.700 1.00 0.00 C ATOM 319 OG SER A 541 2.842 -6.267 2.943 1.00 0.00 O ATOM 0 H SER A 541 0.040 -6.138 2.861 1.00 0.00 H new ATOM 0 HA SER A 541 1.707 -4.426 1.622 1.00 0.00 H new ATOM 0 HB2 SER A 541 1.656 -7.453 1.750 1.00 0.00 H new ATOM 0 HB3 SER A 541 2.961 -6.628 0.920 1.00 0.00 H new ATOM 0 HG SER A 541 3.445 -7.010 3.156 1.00 0.00 H new ATOM 325 N GLN A 542 0.312 -6.375 -0.665 1.00 0.00 N ATOM 326 CA GLN A 542 0.016 -6.480 -2.089 1.00 0.00 C ATOM 327 C GLN A 542 -0.468 -5.144 -2.645 1.00 0.00 C ATOM 328 O GLN A 542 0.087 -4.626 -3.615 1.00 0.00 O ATOM 329 CB GLN A 542 -1.039 -7.560 -2.334 1.00 0.00 C ATOM 330 CG GLN A 542 -0.599 -8.949 -1.903 1.00 0.00 C ATOM 331 CD GLN A 542 -1.567 -10.031 -2.340 1.00 0.00 C ATOM 332 OE1 GLN A 542 -2.326 -9.852 -3.293 1.00 0.00 O ATOM 333 NE2 GLN A 542 -1.546 -11.162 -1.645 1.00 0.00 N ATOM 0 H GLN A 542 -0.065 -7.135 -0.098 1.00 0.00 H new ATOM 0 HA GLN A 542 0.935 -6.756 -2.606 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -1.950 -7.294 -1.798 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -1.287 -7.580 -3.395 1.00 0.00 H new ATOM 0 HG2 GLN A 542 0.386 -9.159 -2.319 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -0.499 -8.974 -0.818 1.00 0.00 H new ATOM 0 HE21 GLN A 542 -0.901 -11.268 -0.862 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -2.175 -11.925 -1.894 1.00 0.00 H new ATOM 342 N LEU A 543 -1.505 -4.593 -2.025 1.00 0.00 N ATOM 343 CA LEU A 543 -2.065 -3.317 -2.457 1.00 0.00 C ATOM 344 C LEU A 543 -0.976 -2.254 -2.566 1.00 0.00 C ATOM 345 O LEU A 543 -0.865 -1.567 -3.582 1.00 0.00 O ATOM 346 CB LEU A 543 -3.149 -2.855 -1.481 1.00 0.00 C ATOM 347 CG LEU A 543 -3.555 -1.384 -1.576 1.00 0.00 C ATOM 348 CD1 LEU A 543 -4.172 -1.088 -2.934 1.00 0.00 C ATOM 349 CD2 LEU A 543 -4.524 -1.026 -0.459 1.00 0.00 C ATOM 0 H LEU A 543 -1.975 -5.009 -1.221 1.00 0.00 H new ATOM 0 HA LEU A 543 -2.509 -3.459 -3.442 1.00 0.00 H new ATOM 0 HB2 LEU A 543 -4.037 -3.467 -1.639 1.00 0.00 H new ATOM 0 HB3 LEU A 543 -2.803 -3.051 -0.466 1.00 0.00 H new ATOM 0 HG LEU A 543 -2.660 -0.771 -1.465 1.00 0.00 H new ATOM 0 HD11 LEU A 543 -4.455 -0.037 -2.984 1.00 0.00 H new ATOM 0 HD12 LEU A 543 -3.447 -1.306 -3.718 1.00 0.00 H new ATOM 0 HD13 LEU A 543 -5.057 -1.709 -3.075 1.00 0.00 H new ATOM 0 HD21 LEU A 543 -4.803 0.025 -0.542 1.00 0.00 H new ATOM 0 HD22 LEU A 543 -5.417 -1.646 -0.540 1.00 0.00 H new ATOM 0 HD23 LEU A 543 -4.047 -1.200 0.506 1.00 0.00 H new ATOM 361 N ILE A 544 -0.175 -2.125 -1.514 1.00 0.00 N ATOM 362 CA ILE A 544 0.907 -1.149 -1.493 1.00 0.00 C ATOM 363 C ILE A 544 1.834 -1.329 -2.691 1.00 0.00 C ATOM 364 O ILE A 544 2.362 -0.357 -3.231 1.00 0.00 O ATOM 365 CB ILE A 544 1.734 -1.252 -0.198 1.00 0.00 C ATOM 366 CG1 ILE A 544 0.825 -1.119 1.025 1.00 0.00 C ATOM 367 CG2 ILE A 544 2.820 -0.187 -0.177 1.00 0.00 C ATOM 368 CD1 ILE A 544 1.496 -1.514 2.322 1.00 0.00 C ATOM 0 H ILE A 544 -0.255 -2.684 -0.665 1.00 0.00 H new ATOM 0 HA ILE A 544 0.443 -0.164 -1.540 1.00 0.00 H new ATOM 0 HB ILE A 544 2.212 -2.231 -0.166 1.00 0.00 H new ATOM 0 HG12 ILE A 544 0.482 -0.087 1.102 1.00 0.00 H new ATOM 0 HG13 ILE A 544 -0.060 -1.739 0.879 1.00 0.00 H new ATOM 0 HG21 ILE A 544 3.396 -0.273 0.744 1.00 0.00 H new ATOM 0 HG22 ILE A 544 3.481 -0.325 -1.032 1.00 0.00 H new ATOM 0 HG23 ILE A 544 2.362 0.801 -0.228 1.00 0.00 H new ATOM 0 HD11 ILE A 544 0.793 -1.395 3.146 1.00 0.00 H new ATOM 0 HD12 ILE A 544 1.815 -2.555 2.265 1.00 0.00 H new ATOM 0 HD13 ILE A 544 2.365 -0.877 2.491 1.00 0.00 H new ATOM 380 N ILE A 545 2.025 -2.578 -3.101 1.00 0.00 N ATOM 381 CA ILE A 545 2.886 -2.885 -4.237 1.00 0.00 C ATOM 382 C ILE A 545 2.274 -2.385 -5.541 1.00 0.00 C ATOM 383 O ILE A 545 2.984 -1.930 -6.438 1.00 0.00 O ATOM 384 CB ILE A 545 3.146 -4.399 -4.352 1.00 0.00 C ATOM 385 CG1 ILE A 545 3.810 -4.922 -3.077 1.00 0.00 C ATOM 386 CG2 ILE A 545 4.012 -4.695 -5.568 1.00 0.00 C ATOM 387 CD1 ILE A 545 3.906 -6.431 -3.022 1.00 0.00 C ATOM 0 H ILE A 545 1.596 -3.394 -2.664 1.00 0.00 H new ATOM 0 HA ILE A 545 3.833 -2.374 -4.064 1.00 0.00 H new ATOM 0 HB ILE A 545 2.191 -4.910 -4.477 1.00 0.00 H new ATOM 0 HG12 ILE A 545 4.812 -4.499 -2.999 1.00 0.00 H new ATOM 0 HG13 ILE A 545 3.247 -4.570 -2.213 1.00 0.00 H new ATOM 0 HG21 ILE A 545 4.188 -5.769 -5.637 1.00 0.00 H new ATOM 0 HG22 ILE A 545 3.503 -4.352 -6.469 1.00 0.00 H new ATOM 0 HG23 ILE A 545 4.966 -4.177 -5.470 1.00 0.00 H new ATOM 0 HD11 ILE A 545 4.387 -6.731 -2.091 1.00 0.00 H new ATOM 0 HD12 ILE A 545 2.906 -6.861 -3.069 1.00 0.00 H new ATOM 0 HD13 ILE A 545 4.495 -6.789 -3.867 1.00 0.00 H new ATOM 399 N HIS A 546 0.951 -2.471 -5.639 1.00 0.00 N ATOM 400 CA HIS A 546 0.242 -2.025 -6.834 1.00 0.00 C ATOM 401 C HIS A 546 0.190 -0.501 -6.897 1.00 0.00 C ATOM 402 O HIS A 546 0.501 0.097 -7.927 1.00 0.00 O ATOM 403 CB HIS A 546 -1.176 -2.596 -6.854 1.00 0.00 C ATOM 404 CG HIS A 546 -2.152 -1.749 -7.610 1.00 0.00 C ATOM 405 ND1 HIS A 546 -2.283 -1.793 -8.982 1.00 0.00 N ATOM 406 CD2 HIS A 546 -3.049 -0.832 -7.177 1.00 0.00 C ATOM 407 CE1 HIS A 546 -3.218 -0.939 -9.361 1.00 0.00 C ATOM 408 NE2 HIS A 546 -3.698 -0.343 -8.284 1.00 0.00 N ATOM 0 H HIS A 546 0.348 -2.845 -4.906 1.00 0.00 H new ATOM 0 HA HIS A 546 0.785 -2.389 -7.706 1.00 0.00 H new ATOM 0 HB2 HIS A 546 -1.152 -3.591 -7.297 1.00 0.00 H new ATOM 0 HB3 HIS A 546 -1.527 -2.712 -5.828 1.00 0.00 H new ATOM 0 HD1 HIS A 546 -1.743 -2.391 -9.607 1.00 0.00 H new ATOM 0 HD2 HIS A 546 -3.222 -0.540 -6.152 1.00 0.00 H new ATOM 0 HE1 HIS A 546 -3.535 -0.759 -10.378 1.00 0.00 H new ATOM 416 N GLN A 547 -0.205 0.119 -5.790 1.00 0.00 N ATOM 417 CA GLN A 547 -0.298 1.573 -5.721 1.00 0.00 C ATOM 418 C GLN A 547 0.964 2.226 -6.274 1.00 0.00 C ATOM 419 O GLN A 547 0.951 3.395 -6.661 1.00 0.00 O ATOM 420 CB GLN A 547 -0.530 2.022 -4.277 1.00 0.00 C ATOM 421 CG GLN A 547 -1.965 1.847 -3.808 1.00 0.00 C ATOM 422 CD GLN A 547 -2.122 2.067 -2.316 1.00 0.00 C ATOM 423 OE1 GLN A 547 -1.146 2.314 -1.607 1.00 0.00 O ATOM 424 NE2 GLN A 547 -3.355 1.979 -1.831 1.00 0.00 N ATOM 0 H GLN A 547 -0.466 -0.362 -4.929 1.00 0.00 H new ATOM 0 HA GLN A 547 -1.144 1.888 -6.332 1.00 0.00 H new ATOM 0 HB2 GLN A 547 0.130 1.456 -3.619 1.00 0.00 H new ATOM 0 HB3 GLN A 547 -0.251 3.071 -4.183 1.00 0.00 H new ATOM 0 HG2 GLN A 547 -2.606 2.547 -4.344 1.00 0.00 H new ATOM 0 HG3 GLN A 547 -2.306 0.843 -4.061 1.00 0.00 H new ATOM 0 HE21 GLN A 547 -4.135 1.772 -2.455 1.00 0.00 H new ATOM 0 HE22 GLN A 547 -3.522 2.118 -0.834 1.00 0.00 H new ATOM 433 N ARG A 548 2.052 1.465 -6.308 1.00 0.00 N ATOM 434 CA ARG A 548 3.324 1.971 -6.811 1.00 0.00 C ATOM 435 C ARG A 548 3.159 2.558 -8.210 1.00 0.00 C ATOM 436 O ARG A 548 3.856 3.501 -8.584 1.00 0.00 O ATOM 437 CB ARG A 548 4.368 0.853 -6.835 1.00 0.00 C ATOM 438 CG ARG A 548 4.668 0.271 -5.464 1.00 0.00 C ATOM 439 CD ARG A 548 5.814 -0.727 -5.522 1.00 0.00 C ATOM 440 NE ARG A 548 7.114 -0.078 -5.373 1.00 0.00 N ATOM 441 CZ ARG A 548 7.591 0.354 -4.211 1.00 0.00 C ATOM 442 NH1 ARG A 548 6.879 0.205 -3.102 1.00 0.00 N ATOM 443 NH2 ARG A 548 8.782 0.935 -4.156 1.00 0.00 N ATOM 0 H ARG A 548 2.079 0.495 -5.993 1.00 0.00 H new ATOM 0 HA ARG A 548 3.664 2.761 -6.141 1.00 0.00 H new ATOM 0 HB2 ARG A 548 4.019 0.055 -7.491 1.00 0.00 H new ATOM 0 HB3 ARG A 548 5.292 1.239 -7.267 1.00 0.00 H new ATOM 0 HG2 ARG A 548 4.919 1.076 -4.773 1.00 0.00 H new ATOM 0 HG3 ARG A 548 3.777 -0.219 -5.072 1.00 0.00 H new ATOM 0 HD2 ARG A 548 5.688 -1.470 -4.735 1.00 0.00 H new ATOM 0 HD3 ARG A 548 5.782 -1.261 -6.472 1.00 0.00 H new ATOM 0 HE ARG A 548 7.687 0.051 -6.207 1.00 0.00 H new ATOM 0 HH11 ARG A 548 5.963 -0.242 -3.140 1.00 0.00 H new ATOM 0 HH12 ARG A 548 7.247 0.538 -2.211 1.00 0.00 H new ATOM 0 HH21 ARG A 548 9.333 1.051 -5.007 1.00 0.00 H new ATOM 0 HH22 ARG A 548 9.147 1.266 -3.263 1.00 0.00 H new ATOM 457 N ILE A 549 2.233 1.993 -8.978 1.00 0.00 N ATOM 458 CA ILE A 549 1.977 2.461 -10.334 1.00 0.00 C ATOM 459 C ILE A 549 1.417 3.879 -10.330 1.00 0.00 C ATOM 460 O ILE A 549 1.584 4.627 -11.294 1.00 0.00 O ATOM 461 CB ILE A 549 0.993 1.535 -11.073 1.00 0.00 C ATOM 462 CG1 ILE A 549 -0.420 1.701 -10.509 1.00 0.00 C ATOM 463 CG2 ILE A 549 1.446 0.086 -10.964 1.00 0.00 C ATOM 464 CD1 ILE A 549 -1.473 0.941 -11.284 1.00 0.00 C ATOM 0 H ILE A 549 1.648 1.211 -8.684 1.00 0.00 H new ATOM 0 HA ILE A 549 2.934 2.452 -10.856 1.00 0.00 H new ATOM 0 HB ILE A 549 0.978 1.813 -12.127 1.00 0.00 H new ATOM 0 HG12 ILE A 549 -0.430 1.365 -9.472 1.00 0.00 H new ATOM 0 HG13 ILE A 549 -0.678 2.760 -10.503 1.00 0.00 H new ATOM 0 HG21 ILE A 549 0.741 -0.556 -11.491 1.00 0.00 H new ATOM 0 HG22 ILE A 549 2.436 -0.020 -11.408 1.00 0.00 H new ATOM 0 HG23 ILE A 549 1.487 -0.204 -9.914 1.00 0.00 H new ATOM 0 HD11 ILE A 549 -2.449 1.105 -10.828 1.00 0.00 H new ATOM 0 HD12 ILE A 549 -1.491 1.293 -12.315 1.00 0.00 H new ATOM 0 HD13 ILE A 549 -1.239 -0.123 -11.268 1.00 0.00 H new ATOM 476 N HIS A 550 0.752 4.244 -9.238 1.00 0.00 N ATOM 477 CA HIS A 550 0.168 5.574 -9.107 1.00 0.00 C ATOM 478 C HIS A 550 1.211 6.580 -8.628 1.00 0.00 C ATOM 479 O HIS A 550 1.264 7.713 -9.108 1.00 0.00 O ATOM 480 CB HIS A 550 -1.012 5.543 -8.135 1.00 0.00 C ATOM 481 CG HIS A 550 -2.127 4.646 -8.576 1.00 0.00 C ATOM 482 ND1 HIS A 550 -2.739 4.754 -9.806 1.00 0.00 N ATOM 483 CD2 HIS A 550 -2.739 3.618 -7.942 1.00 0.00 C ATOM 484 CE1 HIS A 550 -3.680 3.833 -9.910 1.00 0.00 C ATOM 485 NE2 HIS A 550 -3.700 3.130 -8.793 1.00 0.00 N ATOM 0 H HIS A 550 0.604 3.637 -8.431 1.00 0.00 H new ATOM 0 HA HIS A 550 -0.188 5.886 -10.089 1.00 0.00 H new ATOM 0 HB2 HIS A 550 -0.658 5.216 -7.157 1.00 0.00 H new ATOM 0 HB3 HIS A 550 -1.398 6.555 -8.012 1.00 0.00 H new ATOM 0 HD1 HIS A 550 -2.502 5.439 -10.524 1.00 0.00 H new ATOM 0 HD2 HIS A 550 -2.513 3.250 -6.952 1.00 0.00 H new ATOM 0 HE1 HIS A 550 -4.324 3.681 -10.764 1.00 0.00 H new ATOM 493 N THR A 551 2.039 6.159 -7.677 1.00 0.00 N ATOM 494 CA THR A 551 3.079 7.022 -7.131 1.00 0.00 C ATOM 495 C THR A 551 4.378 6.882 -7.916 1.00 0.00 C ATOM 496 O THR A 551 5.465 6.879 -7.340 1.00 0.00 O ATOM 497 CB THR A 551 3.351 6.705 -5.648 1.00 0.00 C ATOM 498 OG1 THR A 551 4.216 7.698 -5.086 1.00 0.00 O ATOM 499 CG2 THR A 551 3.983 5.330 -5.496 1.00 0.00 C ATOM 0 H THR A 551 2.009 5.225 -7.269 1.00 0.00 H new ATOM 0 HA THR A 551 2.716 8.046 -7.215 1.00 0.00 H new ATOM 0 HB THR A 551 2.399 6.710 -5.117 1.00 0.00 H new ATOM 0 HG1 THR A 551 4.990 7.828 -5.673 1.00 0.00 H new ATOM 0 HG21 THR A 551 4.166 5.128 -4.441 1.00 0.00 H new ATOM 0 HG22 THR A 551 3.309 4.573 -5.899 1.00 0.00 H new ATOM 0 HG23 THR A 551 4.927 5.301 -6.040 1.00 0.00 H new ATOM 507 N GLY A 552 4.258 6.767 -9.235 1.00 0.00 N ATOM 508 CA GLY A 552 5.431 6.629 -10.078 1.00 0.00 C ATOM 509 C GLY A 552 6.306 5.461 -9.667 1.00 0.00 C ATOM 510 O GLY A 552 7.386 5.652 -9.109 1.00 0.00 O ATOM 0 H GLY A 552 3.369 6.767 -9.735 1.00 0.00 H new ATOM 0 HA2 GLY A 552 5.117 6.497 -11.113 1.00 0.00 H new ATOM 0 HA3 GLY A 552 6.015 7.549 -10.037 1.00 0.00 H new ATOM 514 N GLU A 553 5.837 4.247 -9.942 1.00 0.00 N ATOM 515 CA GLU A 553 6.584 3.044 -9.594 1.00 0.00 C ATOM 516 C GLU A 553 8.047 3.174 -10.008 1.00 0.00 C ATOM 517 O GLU A 553 8.361 3.288 -11.193 1.00 0.00 O ATOM 518 CB GLU A 553 5.960 1.818 -10.264 1.00 0.00 C ATOM 519 CG GLU A 553 6.631 0.509 -9.884 1.00 0.00 C ATOM 520 CD GLU A 553 6.431 -0.573 -10.927 1.00 0.00 C ATOM 521 OE1 GLU A 553 6.680 -0.300 -12.120 1.00 0.00 O ATOM 522 OE2 GLU A 553 6.025 -1.693 -10.551 1.00 0.00 O ATOM 0 H GLU A 553 4.945 4.071 -10.404 1.00 0.00 H new ATOM 0 HA GLU A 553 6.540 2.920 -8.512 1.00 0.00 H new ATOM 0 HB2 GLU A 553 4.904 1.766 -9.997 1.00 0.00 H new ATOM 0 HB3 GLU A 553 6.009 1.941 -11.346 1.00 0.00 H new ATOM 0 HG2 GLU A 553 7.698 0.680 -9.743 1.00 0.00 H new ATOM 0 HG3 GLU A 553 6.234 0.165 -8.929 1.00 0.00 H new ATOM 529 N SER A 554 8.939 3.155 -9.022 1.00 0.00 N ATOM 530 CA SER A 554 10.369 3.274 -9.282 1.00 0.00 C ATOM 531 C SER A 554 11.012 1.898 -9.423 1.00 0.00 C ATOM 532 O SER A 554 11.643 1.397 -8.494 1.00 0.00 O ATOM 533 CB SER A 554 11.050 4.055 -8.156 1.00 0.00 C ATOM 534 OG SER A 554 10.858 5.450 -8.315 1.00 0.00 O ATOM 0 H SER A 554 8.696 3.058 -8.036 1.00 0.00 H new ATOM 0 HA SER A 554 10.499 3.814 -10.220 1.00 0.00 H new ATOM 0 HB2 SER A 554 10.649 3.737 -7.194 1.00 0.00 H new ATOM 0 HB3 SER A 554 12.117 3.830 -8.146 1.00 0.00 H new ATOM 0 HG SER A 554 11.301 5.927 -7.582 1.00 0.00 H new ATOM 540 N GLY A 555 10.846 1.292 -10.595 1.00 0.00 N ATOM 541 CA GLY A 555 11.416 -0.021 -10.838 1.00 0.00 C ATOM 542 C GLY A 555 11.869 -0.200 -12.274 1.00 0.00 C ATOM 543 O GLY A 555 11.263 0.325 -13.208 1.00 0.00 O ATOM 0 H GLY A 555 10.328 1.686 -11.380 1.00 0.00 H new ATOM 0 HA2 GLY A 555 12.264 -0.175 -10.171 1.00 0.00 H new ATOM 0 HA3 GLY A 555 10.677 -0.785 -10.595 1.00 0.00 H new ATOM 547 N PRO A 556 12.960 -0.955 -12.464 1.00 0.00 N ATOM 548 CA PRO A 556 13.519 -1.218 -13.794 1.00 0.00 C ATOM 549 C PRO A 556 12.624 -2.127 -14.629 1.00 0.00 C ATOM 550 O PRO A 556 12.508 -1.954 -15.842 1.00 0.00 O ATOM 551 CB PRO A 556 14.849 -1.912 -13.488 1.00 0.00 C ATOM 552 CG PRO A 556 14.654 -2.532 -12.148 1.00 0.00 C ATOM 553 CD PRO A 556 13.733 -1.612 -11.396 1.00 0.00 C ATOM 0 HA PRO A 556 13.623 -0.305 -14.381 1.00 0.00 H new ATOM 0 HB2 PRO A 556 15.086 -2.664 -14.241 1.00 0.00 H new ATOM 0 HB3 PRO A 556 15.674 -1.200 -13.478 1.00 0.00 H new ATOM 0 HG2 PRO A 556 14.222 -3.529 -12.238 1.00 0.00 H new ATOM 0 HG3 PRO A 556 15.605 -2.643 -11.627 1.00 0.00 H new ATOM 0 HD2 PRO A 556 13.086 -2.162 -10.712 1.00 0.00 H new ATOM 0 HD3 PRO A 556 14.288 -0.889 -10.798 1.00 0.00 H new ATOM 561 N SER A 557 11.993 -3.095 -13.972 1.00 0.00 N ATOM 562 CA SER A 557 11.111 -4.033 -14.656 1.00 0.00 C ATOM 563 C SER A 557 9.691 -3.481 -14.740 1.00 0.00 C ATOM 564 O SER A 557 8.867 -3.720 -13.857 1.00 0.00 O ATOM 565 CB SER A 557 11.104 -5.381 -13.931 1.00 0.00 C ATOM 566 OG SER A 557 10.485 -6.381 -14.721 1.00 0.00 O ATOM 0 H SER A 557 12.076 -3.250 -12.967 1.00 0.00 H new ATOM 0 HA SER A 557 11.488 -4.175 -15.669 1.00 0.00 H new ATOM 0 HB2 SER A 557 12.127 -5.678 -13.699 1.00 0.00 H new ATOM 0 HB3 SER A 557 10.577 -5.284 -12.982 1.00 0.00 H new ATOM 0 HG SER A 557 10.494 -7.233 -14.237 1.00 0.00 H new ATOM 572 N SER A 558 9.413 -2.741 -15.808 1.00 0.00 N ATOM 573 CA SER A 558 8.094 -2.151 -16.007 1.00 0.00 C ATOM 574 C SER A 558 7.006 -3.219 -15.946 1.00 0.00 C ATOM 575 O SER A 558 7.239 -4.378 -16.286 1.00 0.00 O ATOM 576 CB SER A 558 8.035 -1.424 -17.352 1.00 0.00 C ATOM 577 OG SER A 558 7.017 -0.438 -17.354 1.00 0.00 O ATOM 0 H SER A 558 10.083 -2.535 -16.549 1.00 0.00 H new ATOM 0 HA SER A 558 7.920 -1.433 -15.205 1.00 0.00 H new ATOM 0 HB2 SER A 558 8.998 -0.957 -17.559 1.00 0.00 H new ATOM 0 HB3 SER A 558 7.851 -2.143 -18.150 1.00 0.00 H new ATOM 0 HG SER A 558 7.001 0.014 -18.224 1.00 0.00 H new ATOM 583 N GLY A 559 5.816 -2.818 -15.509 1.00 0.00 N ATOM 584 CA GLY A 559 4.709 -3.752 -15.410 1.00 0.00 C ATOM 585 C GLY A 559 4.074 -3.754 -14.034 1.00 0.00 C ATOM 586 O GLY A 559 4.542 -3.068 -13.126 1.00 0.00 O ATOM 0 H GLY A 559 5.599 -1.864 -15.222 1.00 0.00 H new ATOM 0 HA2 GLY A 559 3.955 -3.497 -16.154 1.00 0.00 H new ATOM 0 HA3 GLY A 559 5.062 -4.756 -15.645 1.00 0.00 H new TER 590 GLY A 559 HETATM 591 ZN ZN A 201 -4.574 1.532 -8.040 1.00 0.00 ZN