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 34:sc= 0.649 USER MOD Single : A 520 SER OG : rot 180:sc= -0.0776 USER MOD Single : A 522 SER OG : rot 43:sc= 0.985 USER MOD Single : A 523 SER OG : rot 180:sc= 0 USER MOD Single : A 526 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 528 HIS : no HD1:sc= -1.74 K(o=-1.7,f=-2.6!) USER MOD Single : A 531 ASN : amide:sc= -0.346 X(o=-0.35,f=-0.34) USER MOD Single : A 532 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 535 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.00605) USER MOD Single : A 538 SER OG : rot 180:sc= 0 USER MOD Single : A 540 LYS NZ :NH3+ -111:sc=-0.00396 (180deg=-0.813) USER MOD Single : A 541 SER OG : rot 180:sc= -0.141 USER MOD Single : A 542 GLN : amide:sc= -1.08 K(o=-1.1,f=-2) USER MOD Single : A 547 GLN : amide:sc= -0.135 K(o=-0.14,f=-1.3) USER MOD Single : A 551 THR OG1 : rot 180:sc= 0 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 19:sc= 0.0677 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 518 -25.765 -12.251 -15.148 1.00 0.00 N ATOM 2 CA GLY A 518 -24.510 -12.719 -15.707 1.00 0.00 C ATOM 3 C GLY A 518 -23.424 -12.856 -14.658 1.00 0.00 C ATOM 4 O GLY A 518 -22.391 -12.192 -14.734 1.00 0.00 O ATOM 0 HA2 GLY A 518 -24.668 -13.683 -16.190 1.00 0.00 H new ATOM 0 HA3 GLY A 518 -24.179 -12.026 -16.480 1.00 0.00 H new ATOM 8 N SER A 519 -23.659 -13.720 -13.675 1.00 0.00 N ATOM 9 CA SER A 519 -22.695 -13.938 -12.603 1.00 0.00 C ATOM 10 C SER A 519 -22.939 -15.279 -11.917 1.00 0.00 C ATOM 11 O SER A 519 -24.081 -15.652 -11.648 1.00 0.00 O ATOM 12 CB SER A 519 -22.776 -12.806 -11.577 1.00 0.00 C ATOM 13 OG SER A 519 -21.933 -11.726 -11.941 1.00 0.00 O ATOM 0 H SER A 519 -24.508 -14.280 -13.599 1.00 0.00 H new ATOM 0 HA SER A 519 -21.698 -13.950 -13.042 1.00 0.00 H new ATOM 0 HB2 SER A 519 -23.805 -12.457 -11.497 1.00 0.00 H new ATOM 0 HB3 SER A 519 -22.489 -13.180 -10.594 1.00 0.00 H new ATOM 0 HG SER A 519 -21.902 -11.650 -12.918 1.00 0.00 H new ATOM 19 N SER A 520 -21.858 -15.999 -11.638 1.00 0.00 N ATOM 20 CA SER A 520 -21.953 -17.301 -10.987 1.00 0.00 C ATOM 21 C SER A 520 -22.315 -17.146 -9.513 1.00 0.00 C ATOM 22 O SER A 520 -23.315 -17.690 -9.047 1.00 0.00 O ATOM 23 CB SER A 520 -20.632 -18.061 -11.123 1.00 0.00 C ATOM 24 OG SER A 520 -19.544 -17.277 -10.667 1.00 0.00 O ATOM 0 H SER A 520 -20.906 -15.703 -11.852 1.00 0.00 H new ATOM 0 HA SER A 520 -22.742 -17.869 -11.479 1.00 0.00 H new ATOM 0 HB2 SER A 520 -20.681 -18.988 -10.551 1.00 0.00 H new ATOM 0 HB3 SER A 520 -20.473 -18.338 -12.165 1.00 0.00 H new ATOM 0 HG SER A 520 -18.712 -17.785 -10.763 1.00 0.00 H new ATOM 30 N GLY A 521 -21.491 -16.399 -8.783 1.00 0.00 N ATOM 31 CA GLY A 521 -21.740 -16.185 -7.370 1.00 0.00 C ATOM 32 C GLY A 521 -21.640 -14.724 -6.978 1.00 0.00 C ATOM 33 O GLY A 521 -21.137 -13.902 -7.744 1.00 0.00 O ATOM 0 H GLY A 521 -20.656 -15.939 -9.146 1.00 0.00 H new ATOM 0 HA2 GLY A 521 -22.733 -16.558 -7.119 1.00 0.00 H new ATOM 0 HA3 GLY A 521 -21.025 -16.764 -6.786 1.00 0.00 H new ATOM 37 N SER A 522 -22.120 -14.400 -5.782 1.00 0.00 N ATOM 38 CA SER A 522 -22.088 -13.027 -5.292 1.00 0.00 C ATOM 39 C SER A 522 -20.959 -12.837 -4.283 1.00 0.00 C ATOM 40 O SER A 522 -21.168 -12.940 -3.074 1.00 0.00 O ATOM 41 CB SER A 522 -23.427 -12.660 -4.651 1.00 0.00 C ATOM 42 OG SER A 522 -23.701 -13.487 -3.533 1.00 0.00 O ATOM 0 H SER A 522 -22.536 -15.069 -5.134 1.00 0.00 H new ATOM 0 HA SER A 522 -21.908 -12.368 -6.142 1.00 0.00 H new ATOM 0 HB2 SER A 522 -23.410 -11.616 -4.339 1.00 0.00 H new ATOM 0 HB3 SER A 522 -24.225 -12.761 -5.386 1.00 0.00 H new ATOM 0 HG SER A 522 -22.888 -13.590 -2.995 1.00 0.00 H new ATOM 48 N SER A 523 -19.762 -12.559 -4.789 1.00 0.00 N ATOM 49 CA SER A 523 -18.598 -12.358 -3.933 1.00 0.00 C ATOM 50 C SER A 523 -18.372 -10.873 -3.663 1.00 0.00 C ATOM 51 O SER A 523 -18.844 -10.016 -4.409 1.00 0.00 O ATOM 52 CB SER A 523 -17.352 -12.966 -4.580 1.00 0.00 C ATOM 53 OG SER A 523 -16.995 -12.263 -5.758 1.00 0.00 O ATOM 0 H SER A 523 -19.572 -12.468 -5.787 1.00 0.00 H new ATOM 0 HA SER A 523 -18.786 -12.858 -2.983 1.00 0.00 H new ATOM 0 HB2 SER A 523 -16.523 -12.942 -3.873 1.00 0.00 H new ATOM 0 HB3 SER A 523 -17.537 -14.013 -4.819 1.00 0.00 H new ATOM 0 HG SER A 523 -16.195 -12.670 -6.152 1.00 0.00 H new ATOM 59 N GLY A 524 -17.646 -10.577 -2.590 1.00 0.00 N ATOM 60 CA GLY A 524 -17.370 -9.197 -2.239 1.00 0.00 C ATOM 61 C GLY A 524 -16.297 -9.072 -1.175 1.00 0.00 C ATOM 62 O GLY A 524 -16.601 -8.904 0.005 1.00 0.00 O ATOM 0 H GLY A 524 -17.244 -11.269 -1.957 1.00 0.00 H new ATOM 0 HA2 GLY A 524 -17.058 -8.654 -3.131 1.00 0.00 H new ATOM 0 HA3 GLY A 524 -18.286 -8.726 -1.884 1.00 0.00 H new ATOM 66 N GLU A 525 -15.038 -9.157 -1.594 1.00 0.00 N ATOM 67 CA GLU A 525 -13.917 -9.056 -0.667 1.00 0.00 C ATOM 68 C GLU A 525 -12.952 -7.955 -1.098 1.00 0.00 C ATOM 69 O GLU A 525 -12.270 -8.074 -2.116 1.00 0.00 O ATOM 70 CB GLU A 525 -13.176 -10.392 -0.579 1.00 0.00 C ATOM 71 CG GLU A 525 -13.075 -11.121 -1.908 1.00 0.00 C ATOM 72 CD GLU A 525 -12.717 -12.585 -1.745 1.00 0.00 C ATOM 73 OE1 GLU A 525 -13.522 -13.329 -1.146 1.00 0.00 O ATOM 74 OE2 GLU A 525 -11.632 -12.987 -2.215 1.00 0.00 O ATOM 0 H GLU A 525 -14.769 -9.295 -2.568 1.00 0.00 H new ATOM 0 HA GLU A 525 -14.314 -8.804 0.316 1.00 0.00 H new ATOM 0 HB2 GLU A 525 -12.172 -10.216 -0.194 1.00 0.00 H new ATOM 0 HB3 GLU A 525 -13.685 -11.034 0.140 1.00 0.00 H new ATOM 0 HG2 GLU A 525 -14.025 -11.040 -2.436 1.00 0.00 H new ATOM 0 HG3 GLU A 525 -12.323 -10.634 -2.529 1.00 0.00 H new ATOM 81 N LYS A 526 -12.901 -6.882 -0.316 1.00 0.00 N ATOM 82 CA LYS A 526 -12.021 -5.758 -0.615 1.00 0.00 C ATOM 83 C LYS A 526 -11.288 -5.293 0.640 1.00 0.00 C ATOM 84 O LYS A 526 -11.281 -4.104 0.962 1.00 0.00 O ATOM 85 CB LYS A 526 -12.823 -4.599 -1.209 1.00 0.00 C ATOM 86 CG LYS A 526 -14.248 -4.515 -0.688 1.00 0.00 C ATOM 87 CD LYS A 526 -14.301 -3.874 0.688 1.00 0.00 C ATOM 88 CE LYS A 526 -14.261 -2.356 0.599 1.00 0.00 C ATOM 89 NZ LYS A 526 -14.152 -1.724 1.943 1.00 0.00 N ATOM 0 H LYS A 526 -13.459 -6.767 0.530 1.00 0.00 H new ATOM 0 HA LYS A 526 -11.282 -6.091 -1.344 1.00 0.00 H new ATOM 0 HB2 LYS A 526 -12.309 -3.663 -0.990 1.00 0.00 H new ATOM 0 HB3 LYS A 526 -12.847 -4.703 -2.294 1.00 0.00 H new ATOM 0 HG2 LYS A 526 -14.857 -3.937 -1.383 1.00 0.00 H new ATOM 0 HG3 LYS A 526 -14.679 -5.515 -0.641 1.00 0.00 H new ATOM 0 HD2 LYS A 526 -15.211 -4.185 1.201 1.00 0.00 H new ATOM 0 HD3 LYS A 526 -13.461 -4.226 1.287 1.00 0.00 H new ATOM 0 HE2 LYS A 526 -13.414 -2.051 -0.016 1.00 0.00 H new ATOM 0 HE3 LYS A 526 -15.162 -1.998 0.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 526 -14.128 -0.689 1.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 526 -14.973 -1.995 2.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 526 -13.279 -2.046 2.408 1.00 0.00 H new ATOM 103 N LEU A 527 -10.671 -6.236 1.343 1.00 0.00 N ATOM 104 CA LEU A 527 -9.934 -5.922 2.562 1.00 0.00 C ATOM 105 C LEU A 527 -9.075 -4.676 2.373 1.00 0.00 C ATOM 106 O LEU A 527 -8.884 -3.894 3.305 1.00 0.00 O ATOM 107 CB LEU A 527 -9.052 -7.105 2.967 1.00 0.00 C ATOM 108 CG LEU A 527 -9.623 -8.495 2.682 1.00 0.00 C ATOM 109 CD1 LEU A 527 -8.746 -9.570 3.306 1.00 0.00 C ATOM 110 CD2 LEU A 527 -11.050 -8.602 3.199 1.00 0.00 C ATOM 0 H LEU A 527 -10.666 -7.224 1.090 1.00 0.00 H new ATOM 0 HA LEU A 527 -10.657 -5.727 3.354 1.00 0.00 H new ATOM 0 HB2 LEU A 527 -8.096 -7.014 2.451 1.00 0.00 H new ATOM 0 HB3 LEU A 527 -8.846 -7.030 4.035 1.00 0.00 H new ATOM 0 HG LEU A 527 -9.637 -8.647 1.603 1.00 0.00 H new ATOM 0 HD11 LEU A 527 -9.168 -10.552 3.093 1.00 0.00 H new ATOM 0 HD12 LEU A 527 -7.741 -9.508 2.888 1.00 0.00 H new ATOM 0 HD13 LEU A 527 -8.700 -9.421 4.385 1.00 0.00 H new ATOM 0 HD21 LEU A 527 -11.440 -9.598 2.987 1.00 0.00 H new ATOM 0 HD22 LEU A 527 -11.061 -8.429 4.275 1.00 0.00 H new ATOM 0 HD23 LEU A 527 -11.673 -7.856 2.705 1.00 0.00 H new ATOM 122 N HIS A 528 -8.562 -4.495 1.160 1.00 0.00 N ATOM 123 CA HIS A 528 -7.726 -3.341 0.849 1.00 0.00 C ATOM 124 C HIS A 528 -7.987 -2.849 -0.572 1.00 0.00 C ATOM 125 O HIS A 528 -7.572 -3.481 -1.543 1.00 0.00 O ATOM 126 CB HIS A 528 -6.248 -3.695 1.015 1.00 0.00 C ATOM 127 CG HIS A 528 -5.817 -3.813 2.444 1.00 0.00 C ATOM 128 ND1 HIS A 528 -5.278 -2.763 3.157 1.00 0.00 N ATOM 129 CD2 HIS A 528 -5.851 -4.866 3.295 1.00 0.00 C ATOM 130 CE1 HIS A 528 -4.997 -3.165 4.384 1.00 0.00 C ATOM 131 NE2 HIS A 528 -5.335 -4.437 4.493 1.00 0.00 N ATOM 0 H HIS A 528 -8.710 -5.132 0.377 1.00 0.00 H new ATOM 0 HA HIS A 528 -7.980 -2.541 1.545 1.00 0.00 H new ATOM 0 HB2 HIS A 528 -6.049 -4.638 0.505 1.00 0.00 H new ATOM 0 HB3 HIS A 528 -5.643 -2.933 0.523 1.00 0.00 H new ATOM 0 HD2 HIS A 528 -6.216 -5.858 3.073 1.00 0.00 H new ATOM 0 HE1 HIS A 528 -4.565 -2.557 5.165 1.00 0.00 H new ATOM 0 HE2 HIS A 528 -5.230 -5.008 5.331 1.00 0.00 H new ATOM 139 N GLU A 529 -8.678 -1.719 -0.685 1.00 0.00 N ATOM 140 CA GLU A 529 -8.995 -1.145 -1.987 1.00 0.00 C ATOM 141 C GLU A 529 -8.079 0.036 -2.298 1.00 0.00 C ATOM 142 O GLU A 529 -7.609 0.727 -1.394 1.00 0.00 O ATOM 143 CB GLU A 529 -10.457 -0.695 -2.029 1.00 0.00 C ATOM 144 CG GLU A 529 -10.974 -0.436 -3.434 1.00 0.00 C ATOM 145 CD GLU A 529 -12.400 0.080 -3.444 1.00 0.00 C ATOM 146 OE1 GLU A 529 -13.173 -0.293 -2.538 1.00 0.00 O ATOM 147 OE2 GLU A 529 -12.742 0.857 -4.360 1.00 0.00 O ATOM 0 H GLU A 529 -9.029 -1.183 0.109 1.00 0.00 H new ATOM 0 HA GLU A 529 -8.838 -1.914 -2.743 1.00 0.00 H new ATOM 0 HB2 GLU A 529 -11.077 -1.458 -1.558 1.00 0.00 H new ATOM 0 HB3 GLU A 529 -10.566 0.214 -1.438 1.00 0.00 H new ATOM 0 HG2 GLU A 529 -10.326 0.288 -3.928 1.00 0.00 H new ATOM 0 HG3 GLU A 529 -10.921 -1.358 -4.013 1.00 0.00 H new ATOM 154 N CYS A 530 -7.830 0.260 -3.584 1.00 0.00 N ATOM 155 CA CYS A 530 -6.971 1.356 -4.017 1.00 0.00 C ATOM 156 C CYS A 530 -7.775 2.640 -4.196 1.00 0.00 C ATOM 157 O CYS A 530 -8.726 2.685 -4.976 1.00 0.00 O ATOM 158 CB CYS A 530 -6.269 0.993 -5.327 1.00 0.00 C ATOM 159 SG CYS A 530 -4.880 2.091 -5.755 1.00 0.00 S ATOM 0 H CYS A 530 -8.211 -0.303 -4.345 1.00 0.00 H new ATOM 0 HA CYS A 530 -6.221 1.524 -3.244 1.00 0.00 H new ATOM 0 HB2 CYS A 530 -5.901 -0.031 -5.258 1.00 0.00 H new ATOM 0 HB3 CYS A 530 -6.999 1.016 -6.136 1.00 0.00 H new ATOM 164 N ASN A 531 -7.386 3.682 -3.468 1.00 0.00 N ATOM 165 CA ASN A 531 -8.070 4.967 -3.546 1.00 0.00 C ATOM 166 C ASN A 531 -7.528 5.803 -4.702 1.00 0.00 C ATOM 167 O ASN A 531 -7.517 7.032 -4.641 1.00 0.00 O ATOM 168 CB ASN A 531 -7.913 5.733 -2.231 1.00 0.00 C ATOM 169 CG ASN A 531 -6.540 5.548 -1.615 1.00 0.00 C ATOM 170 OD1 ASN A 531 -5.560 6.143 -2.064 1.00 0.00 O ATOM 171 ND2 ASN A 531 -6.463 4.719 -0.580 1.00 0.00 N ATOM 0 H ASN A 531 -6.601 3.661 -2.817 1.00 0.00 H new ATOM 0 HA ASN A 531 -9.128 4.776 -3.724 1.00 0.00 H new ATOM 0 HB2 ASN A 531 -8.089 6.794 -2.408 1.00 0.00 H new ATOM 0 HB3 ASN A 531 -8.673 5.398 -1.525 1.00 0.00 H new ATOM 0 HD21 ASN A 531 -5.566 4.554 -0.124 1.00 0.00 H new ATOM 0 HD22 ASN A 531 -7.301 4.247 -0.241 1.00 0.00 H new ATOM 178 N ASN A 532 -7.079 5.127 -5.754 1.00 0.00 N ATOM 179 CA ASN A 532 -6.535 5.807 -6.924 1.00 0.00 C ATOM 180 C ASN A 532 -7.250 5.358 -8.196 1.00 0.00 C ATOM 181 O ASN A 532 -7.730 6.181 -8.975 1.00 0.00 O ATOM 182 CB ASN A 532 -5.035 5.535 -7.046 1.00 0.00 C ATOM 183 CG ASN A 532 -4.199 6.565 -6.310 1.00 0.00 C ATOM 184 OD1 ASN A 532 -3.843 6.374 -5.147 1.00 0.00 O ATOM 185 ND2 ASN A 532 -3.882 7.663 -6.986 1.00 0.00 N ATOM 0 H ASN A 532 -7.081 4.109 -5.821 1.00 0.00 H new ATOM 0 HA ASN A 532 -6.694 6.878 -6.798 1.00 0.00 H new ATOM 0 HB2 ASN A 532 -4.815 4.543 -6.651 1.00 0.00 H new ATOM 0 HB3 ASN A 532 -4.754 5.528 -8.099 1.00 0.00 H new ATOM 0 HD21 ASN A 532 -3.321 8.391 -6.543 1.00 0.00 H new ATOM 0 HD22 ASN A 532 -4.199 7.779 -7.949 1.00 0.00 H new ATOM 192 N CYS A 533 -7.317 4.046 -8.398 1.00 0.00 N ATOM 193 CA CYS A 533 -7.972 3.486 -9.573 1.00 0.00 C ATOM 194 C CYS A 533 -9.271 2.783 -9.189 1.00 0.00 C ATOM 195 O CYS A 533 -10.307 2.979 -9.823 1.00 0.00 O ATOM 196 CB CYS A 533 -7.039 2.503 -10.284 1.00 0.00 C ATOM 197 SG CYS A 533 -6.442 1.147 -9.225 1.00 0.00 S ATOM 0 H CYS A 533 -6.925 3.351 -7.762 1.00 0.00 H new ATOM 0 HA CYS A 533 -8.209 4.306 -10.250 1.00 0.00 H new ATOM 0 HB2 CYS A 533 -7.562 2.078 -11.141 1.00 0.00 H new ATOM 0 HB3 CYS A 533 -6.181 3.050 -10.674 1.00 0.00 H new ATOM 202 N GLY A 534 -9.207 1.963 -8.144 1.00 0.00 N ATOM 203 CA GLY A 534 -10.384 1.243 -7.692 1.00 0.00 C ATOM 204 C GLY A 534 -10.159 -0.254 -7.630 1.00 0.00 C ATOM 205 O GLY A 534 -11.090 -1.038 -7.813 1.00 0.00 O ATOM 0 H GLY A 534 -8.361 1.784 -7.602 1.00 0.00 H new ATOM 0 HA2 GLY A 534 -10.671 1.605 -6.705 1.00 0.00 H new ATOM 0 HA3 GLY A 534 -11.216 1.455 -8.364 1.00 0.00 H new ATOM 209 N LYS A 535 -8.918 -0.655 -7.372 1.00 0.00 N ATOM 210 CA LYS A 535 -8.572 -2.068 -7.286 1.00 0.00 C ATOM 211 C LYS A 535 -8.728 -2.580 -5.857 1.00 0.00 C ATOM 212 O LYS A 535 -8.997 -1.809 -4.937 1.00 0.00 O ATOM 213 CB LYS A 535 -7.137 -2.293 -7.766 1.00 0.00 C ATOM 214 CG LYS A 535 -7.031 -2.575 -9.255 1.00 0.00 C ATOM 215 CD LYS A 535 -5.827 -3.446 -9.573 1.00 0.00 C ATOM 216 CE LYS A 535 -6.041 -4.248 -10.848 1.00 0.00 C ATOM 217 NZ LYS A 535 -6.923 -5.427 -10.621 1.00 0.00 N ATOM 0 H LYS A 535 -8.135 -0.020 -7.219 1.00 0.00 H new ATOM 0 HA LYS A 535 -9.255 -2.624 -7.929 1.00 0.00 H new ATOM 0 HB2 LYS A 535 -6.541 -1.412 -7.528 1.00 0.00 H new ATOM 0 HB3 LYS A 535 -6.705 -3.128 -7.215 1.00 0.00 H new ATOM 0 HG2 LYS A 535 -7.940 -3.069 -9.598 1.00 0.00 H new ATOM 0 HG3 LYS A 535 -6.955 -1.634 -9.800 1.00 0.00 H new ATOM 0 HD2 LYS A 535 -4.941 -2.820 -9.680 1.00 0.00 H new ATOM 0 HD3 LYS A 535 -5.638 -4.125 -8.742 1.00 0.00 H new ATOM 0 HE2 LYS A 535 -6.482 -3.606 -11.611 1.00 0.00 H new ATOM 0 HE3 LYS A 535 -5.078 -4.584 -11.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 535 -6.976 -5.994 -11.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 535 -6.534 -6.009 -9.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 535 -7.876 -5.102 -10.361 1.00 0.00 H new ATOM 231 N ALA A 536 -8.555 -3.886 -5.679 1.00 0.00 N ATOM 232 CA ALA A 536 -8.673 -4.500 -4.363 1.00 0.00 C ATOM 233 C ALA A 536 -7.655 -5.622 -4.187 1.00 0.00 C ATOM 234 O ALA A 536 -7.364 -6.363 -5.126 1.00 0.00 O ATOM 235 CB ALA A 536 -10.084 -5.028 -4.151 1.00 0.00 C ATOM 0 H ALA A 536 -8.333 -4.539 -6.430 1.00 0.00 H new ATOM 0 HA ALA A 536 -8.466 -3.736 -3.614 1.00 0.00 H new ATOM 0 HB1 ALA A 536 -10.157 -5.484 -3.164 1.00 0.00 H new ATOM 0 HB2 ALA A 536 -10.795 -4.205 -4.224 1.00 0.00 H new ATOM 0 HB3 ALA A 536 -10.312 -5.774 -4.913 1.00 0.00 H new ATOM 241 N PHE A 537 -7.115 -5.740 -2.978 1.00 0.00 N ATOM 242 CA PHE A 537 -6.127 -6.770 -2.680 1.00 0.00 C ATOM 243 C PHE A 537 -6.347 -7.347 -1.285 1.00 0.00 C ATOM 244 O PHE A 537 -6.087 -6.686 -0.280 1.00 0.00 O ATOM 245 CB PHE A 537 -4.712 -6.198 -2.790 1.00 0.00 C ATOM 246 CG PHE A 537 -4.460 -5.467 -4.078 1.00 0.00 C ATOM 247 CD1 PHE A 537 -4.995 -4.207 -4.291 1.00 0.00 C ATOM 248 CD2 PHE A 537 -3.686 -6.040 -5.074 1.00 0.00 C ATOM 249 CE1 PHE A 537 -4.765 -3.533 -5.475 1.00 0.00 C ATOM 250 CE2 PHE A 537 -3.452 -5.370 -6.261 1.00 0.00 C ATOM 251 CZ PHE A 537 -3.991 -4.115 -6.461 1.00 0.00 C ATOM 0 H PHE A 537 -7.345 -5.135 -2.189 1.00 0.00 H new ATOM 0 HA PHE A 537 -6.245 -7.572 -3.409 1.00 0.00 H new ATOM 0 HB2 PHE A 537 -4.537 -5.519 -1.956 1.00 0.00 H new ATOM 0 HB3 PHE A 537 -3.992 -7.011 -2.696 1.00 0.00 H new ATOM 0 HD1 PHE A 537 -5.599 -3.746 -3.523 1.00 0.00 H new ATOM 0 HD2 PHE A 537 -3.261 -7.021 -4.922 1.00 0.00 H new ATOM 0 HE1 PHE A 537 -5.190 -2.552 -5.630 1.00 0.00 H new ATOM 0 HE2 PHE A 537 -2.848 -5.828 -7.031 1.00 0.00 H new ATOM 0 HZ PHE A 537 -3.808 -3.589 -7.386 1.00 0.00 H new ATOM 261 N SER A 538 -6.829 -8.585 -1.232 1.00 0.00 N ATOM 262 CA SER A 538 -7.089 -9.251 0.039 1.00 0.00 C ATOM 263 C SER A 538 -5.938 -9.027 1.015 1.00 0.00 C ATOM 264 O SER A 538 -6.126 -9.053 2.231 1.00 0.00 O ATOM 265 CB SER A 538 -7.303 -10.749 -0.180 1.00 0.00 C ATOM 266 OG SER A 538 -7.105 -11.474 1.022 1.00 0.00 O ATOM 0 H SER A 538 -7.047 -9.147 -2.055 1.00 0.00 H new ATOM 0 HA SER A 538 -7.994 -8.821 0.467 1.00 0.00 H new ATOM 0 HB2 SER A 538 -8.312 -10.925 -0.552 1.00 0.00 H new ATOM 0 HB3 SER A 538 -6.614 -11.110 -0.944 1.00 0.00 H new ATOM 0 HG SER A 538 -7.249 -12.429 0.856 1.00 0.00 H new ATOM 272 N PHE A 539 -4.745 -8.807 0.472 1.00 0.00 N ATOM 273 CA PHE A 539 -3.561 -8.580 1.294 1.00 0.00 C ATOM 274 C PHE A 539 -3.177 -7.103 1.297 1.00 0.00 C ATOM 275 O PHE A 539 -3.231 -6.433 0.265 1.00 0.00 O ATOM 276 CB PHE A 539 -2.390 -9.422 0.783 1.00 0.00 C ATOM 277 CG PHE A 539 -2.417 -10.842 1.269 1.00 0.00 C ATOM 278 CD1 PHE A 539 -3.543 -11.629 1.089 1.00 0.00 C ATOM 279 CD2 PHE A 539 -1.315 -11.391 1.906 1.00 0.00 C ATOM 280 CE1 PHE A 539 -3.570 -12.937 1.536 1.00 0.00 C ATOM 281 CE2 PHE A 539 -1.337 -12.698 2.355 1.00 0.00 C ATOM 282 CZ PHE A 539 -2.465 -13.472 2.169 1.00 0.00 C ATOM 0 H PHE A 539 -4.572 -8.781 -0.533 1.00 0.00 H new ATOM 0 HA PHE A 539 -3.795 -8.879 2.316 1.00 0.00 H new ATOM 0 HB2 PHE A 539 -2.399 -9.419 -0.307 1.00 0.00 H new ATOM 0 HB3 PHE A 539 -1.455 -8.957 1.095 1.00 0.00 H new ATOM 0 HD1 PHE A 539 -4.409 -11.216 0.594 1.00 0.00 H new ATOM 0 HD2 PHE A 539 -0.429 -10.791 2.053 1.00 0.00 H new ATOM 0 HE1 PHE A 539 -4.454 -13.540 1.390 1.00 0.00 H new ATOM 0 HE2 PHE A 539 -0.472 -13.114 2.851 1.00 0.00 H new ATOM 0 HZ PHE A 539 -2.483 -14.494 2.518 1.00 0.00 H new ATOM 292 N LYS A 540 -2.790 -6.601 2.464 1.00 0.00 N ATOM 293 CA LYS A 540 -2.396 -5.204 2.605 1.00 0.00 C ATOM 294 C LYS A 540 -1.150 -4.905 1.777 1.00 0.00 C ATOM 295 O LYS A 540 -1.182 -4.080 0.865 1.00 0.00 O ATOM 296 CB LYS A 540 -2.136 -4.871 4.076 1.00 0.00 C ATOM 297 CG LYS A 540 -1.629 -3.457 4.299 1.00 0.00 C ATOM 298 CD LYS A 540 -1.736 -3.050 5.759 1.00 0.00 C ATOM 299 CE LYS A 540 -1.214 -1.639 5.984 1.00 0.00 C ATOM 300 NZ LYS A 540 0.269 -1.571 5.864 1.00 0.00 N ATOM 0 H LYS A 540 -2.741 -7.141 3.328 1.00 0.00 H new ATOM 0 HA LYS A 540 -3.213 -4.583 2.238 1.00 0.00 H new ATOM 0 HB2 LYS A 540 -3.058 -5.010 4.640 1.00 0.00 H new ATOM 0 HB3 LYS A 540 -1.408 -5.576 4.476 1.00 0.00 H new ATOM 0 HG2 LYS A 540 -0.590 -3.387 3.976 1.00 0.00 H new ATOM 0 HG3 LYS A 540 -2.202 -2.763 3.684 1.00 0.00 H new ATOM 0 HD2 LYS A 540 -2.776 -3.110 6.079 1.00 0.00 H new ATOM 0 HD3 LYS A 540 -1.172 -3.750 6.375 1.00 0.00 H new ATOM 0 HE2 LYS A 540 -1.668 -0.964 5.259 1.00 0.00 H new ATOM 0 HE3 LYS A 540 -1.515 -1.294 6.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 540 0.685 -1.383 6.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 540 0.630 -2.476 5.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 540 0.530 -0.806 5.209 1.00 0.00 H new ATOM 314 N SER A 541 -0.053 -5.582 2.102 1.00 0.00 N ATOM 315 CA SER A 541 1.205 -5.386 1.390 1.00 0.00 C ATOM 316 C SER A 541 0.976 -5.355 -0.118 1.00 0.00 C ATOM 317 O SER A 541 1.409 -4.429 -0.803 1.00 0.00 O ATOM 318 CB SER A 541 2.194 -6.498 1.745 1.00 0.00 C ATOM 319 OG SER A 541 1.680 -7.770 1.391 1.00 0.00 O ATOM 0 H SER A 541 -0.010 -6.271 2.853 1.00 0.00 H new ATOM 0 HA SER A 541 1.623 -4.427 1.696 1.00 0.00 H new ATOM 0 HB2 SER A 541 3.139 -6.327 1.228 1.00 0.00 H new ATOM 0 HB3 SER A 541 2.406 -6.473 2.814 1.00 0.00 H new ATOM 0 HG SER A 541 2.331 -8.463 1.627 1.00 0.00 H new ATOM 325 N GLN A 542 0.293 -6.375 -0.628 1.00 0.00 N ATOM 326 CA GLN A 542 0.007 -6.465 -2.055 1.00 0.00 C ATOM 327 C GLN A 542 -0.475 -5.125 -2.599 1.00 0.00 C ATOM 328 O GLN A 542 0.145 -4.547 -3.493 1.00 0.00 O ATOM 329 CB GLN A 542 -1.045 -7.544 -2.318 1.00 0.00 C ATOM 330 CG GLN A 542 -0.558 -8.954 -2.025 1.00 0.00 C ATOM 331 CD GLN A 542 -1.465 -10.018 -2.610 1.00 0.00 C ATOM 332 OE1 GLN A 542 -2.057 -9.830 -3.673 1.00 0.00 O ATOM 333 NE2 GLN A 542 -1.579 -11.145 -1.917 1.00 0.00 N ATOM 0 H GLN A 542 -0.072 -7.150 -0.075 1.00 0.00 H new ATOM 0 HA GLN A 542 0.930 -6.734 -2.569 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -1.924 -7.338 -1.708 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -1.359 -7.487 -3.360 1.00 0.00 H new ATOM 0 HG2 GLN A 542 0.447 -9.078 -2.427 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -0.489 -9.094 -0.946 1.00 0.00 H new ATOM 0 HE21 GLN A 542 -1.070 -11.258 -1.040 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -2.176 -11.897 -2.261 1.00 0.00 H new ATOM 342 N LEU A 543 -1.583 -4.635 -2.055 1.00 0.00 N ATOM 343 CA LEU A 543 -2.149 -3.361 -2.487 1.00 0.00 C ATOM 344 C LEU A 543 -1.066 -2.292 -2.592 1.00 0.00 C ATOM 345 O LEU A 543 -0.949 -1.612 -3.612 1.00 0.00 O ATOM 346 CB LEU A 543 -3.237 -2.907 -1.512 1.00 0.00 C ATOM 347 CG LEU A 543 -3.613 -1.426 -1.568 1.00 0.00 C ATOM 348 CD1 LEU A 543 -4.346 -1.111 -2.863 1.00 0.00 C ATOM 349 CD2 LEU A 543 -4.464 -1.046 -0.365 1.00 0.00 C ATOM 0 H LEU A 543 -2.108 -5.100 -1.314 1.00 0.00 H new ATOM 0 HA LEU A 543 -2.590 -3.503 -3.474 1.00 0.00 H new ATOM 0 HB2 LEU A 543 -4.134 -3.496 -1.700 1.00 0.00 H new ATOM 0 HB3 LEU A 543 -2.909 -3.140 -0.499 1.00 0.00 H new ATOM 0 HG LEU A 543 -2.697 -0.836 -1.540 1.00 0.00 H new ATOM 0 HD11 LEU A 543 -4.606 -0.053 -2.886 1.00 0.00 H new ATOM 0 HD12 LEU A 543 -3.703 -1.345 -3.711 1.00 0.00 H new ATOM 0 HD13 LEU A 543 -5.255 -1.709 -2.921 1.00 0.00 H new ATOM 0 HD21 LEU A 543 -4.722 0.011 -0.421 1.00 0.00 H new ATOM 0 HD22 LEU A 543 -5.376 -1.643 -0.362 1.00 0.00 H new ATOM 0 HD23 LEU A 543 -3.904 -1.234 0.551 1.00 0.00 H new ATOM 361 N ILE A 544 -0.276 -2.152 -1.534 1.00 0.00 N ATOM 362 CA ILE A 544 0.800 -1.168 -1.509 1.00 0.00 C ATOM 363 C ILE A 544 1.731 -1.342 -2.704 1.00 0.00 C ATOM 364 O ILE A 544 2.167 -0.363 -3.311 1.00 0.00 O ATOM 365 CB ILE A 544 1.623 -1.267 -0.211 1.00 0.00 C ATOM 366 CG1 ILE A 544 0.710 -1.142 1.010 1.00 0.00 C ATOM 367 CG2 ILE A 544 2.701 -0.194 -0.185 1.00 0.00 C ATOM 368 CD1 ILE A 544 1.393 -1.487 2.314 1.00 0.00 C ATOM 0 H ILE A 544 -0.360 -2.707 -0.682 1.00 0.00 H new ATOM 0 HA ILE A 544 0.331 -0.185 -1.557 1.00 0.00 H new ATOM 0 HB ILE A 544 2.107 -2.243 -0.179 1.00 0.00 H new ATOM 0 HG12 ILE A 544 0.331 -0.122 1.067 1.00 0.00 H new ATOM 0 HG13 ILE A 544 -0.152 -1.795 0.877 1.00 0.00 H new ATOM 0 HG21 ILE A 544 3.274 -0.277 0.738 1.00 0.00 H new ATOM 0 HG22 ILE A 544 3.366 -0.326 -1.038 1.00 0.00 H new ATOM 0 HG23 ILE A 544 2.236 0.790 -0.236 1.00 0.00 H new ATOM 0 HD11 ILE A 544 0.686 -1.376 3.136 1.00 0.00 H new ATOM 0 HD12 ILE A 544 1.748 -2.517 2.277 1.00 0.00 H new ATOM 0 HD13 ILE A 544 2.239 -0.817 2.470 1.00 0.00 H new ATOM 380 N ILE A 545 2.031 -2.593 -3.036 1.00 0.00 N ATOM 381 CA ILE A 545 2.909 -2.894 -4.160 1.00 0.00 C ATOM 382 C ILE A 545 2.289 -2.441 -5.478 1.00 0.00 C ATOM 383 O ILE A 545 2.997 -2.049 -6.406 1.00 0.00 O ATOM 384 CB ILE A 545 3.219 -4.400 -4.244 1.00 0.00 C ATOM 385 CG1 ILE A 545 3.962 -4.860 -2.988 1.00 0.00 C ATOM 386 CG2 ILE A 545 4.036 -4.705 -5.491 1.00 0.00 C ATOM 387 CD1 ILE A 545 4.078 -6.364 -2.871 1.00 0.00 C ATOM 0 H ILE A 545 1.679 -3.414 -2.543 1.00 0.00 H new ATOM 0 HA ILE A 545 3.837 -2.348 -3.990 1.00 0.00 H new ATOM 0 HB ILE A 545 2.278 -4.946 -4.308 1.00 0.00 H new ATOM 0 HG12 ILE A 545 4.962 -4.426 -2.987 1.00 0.00 H new ATOM 0 HG13 ILE A 545 3.446 -4.474 -2.109 1.00 0.00 H new ATOM 0 HG21 ILE A 545 4.247 -5.774 -5.536 1.00 0.00 H new ATOM 0 HG22 ILE A 545 3.473 -4.409 -6.376 1.00 0.00 H new ATOM 0 HG23 ILE A 545 4.974 -4.151 -5.456 1.00 0.00 H new ATOM 0 HD11 ILE A 545 4.616 -6.617 -1.957 1.00 0.00 H new ATOM 0 HD12 ILE A 545 3.081 -6.804 -2.839 1.00 0.00 H new ATOM 0 HD13 ILE A 545 4.620 -6.755 -3.732 1.00 0.00 H new ATOM 399 N HIS A 546 0.963 -2.494 -5.552 1.00 0.00 N ATOM 400 CA HIS A 546 0.248 -2.086 -6.756 1.00 0.00 C ATOM 401 C HIS A 546 0.224 -0.566 -6.884 1.00 0.00 C ATOM 402 O HIS A 546 0.532 -0.019 -7.943 1.00 0.00 O ATOM 403 CB HIS A 546 -1.181 -2.630 -6.734 1.00 0.00 C ATOM 404 CG HIS A 546 -2.150 -1.800 -7.519 1.00 0.00 C ATOM 405 ND1 HIS A 546 -2.321 -1.930 -8.881 1.00 0.00 N ATOM 406 CD2 HIS A 546 -3.004 -0.827 -7.124 1.00 0.00 C ATOM 407 CE1 HIS A 546 -3.237 -1.070 -9.291 1.00 0.00 C ATOM 408 NE2 HIS A 546 -3.667 -0.389 -8.244 1.00 0.00 N ATOM 0 H HIS A 546 0.362 -2.815 -4.793 1.00 0.00 H new ATOM 0 HA HIS A 546 0.773 -2.498 -7.618 1.00 0.00 H new ATOM 0 HB2 HIS A 546 -1.181 -3.645 -7.130 1.00 0.00 H new ATOM 0 HB3 HIS A 546 -1.522 -2.691 -5.700 1.00 0.00 H new ATOM 0 HD1 HIS A 546 -1.819 -2.587 -9.479 1.00 0.00 H new ATOM 0 HD2 HIS A 546 -3.139 -0.463 -6.116 1.00 0.00 H new ATOM 0 HE1 HIS A 546 -3.576 -0.945 -10.309 1.00 0.00 H new ATOM 416 N GLN A 547 -0.145 0.109 -5.801 1.00 0.00 N ATOM 417 CA GLN A 547 -0.210 1.566 -5.794 1.00 0.00 C ATOM 418 C GLN A 547 1.057 2.170 -6.390 1.00 0.00 C ATOM 419 O GLN A 547 1.060 3.319 -6.832 1.00 0.00 O ATOM 420 CB GLN A 547 -0.414 2.082 -4.369 1.00 0.00 C ATOM 421 CG GLN A 547 -1.830 1.893 -3.850 1.00 0.00 C ATOM 422 CD GLN A 547 -1.941 2.128 -2.356 1.00 0.00 C ATOM 423 OE1 GLN A 547 -0.944 2.386 -1.681 1.00 0.00 O ATOM 424 NE2 GLN A 547 -3.157 2.039 -1.831 1.00 0.00 N ATOM 0 H GLN A 547 -0.404 -0.329 -4.917 1.00 0.00 H new ATOM 0 HA GLN A 547 -1.059 1.870 -6.407 1.00 0.00 H new ATOM 0 HB2 GLN A 547 0.280 1.569 -3.703 1.00 0.00 H new ATOM 0 HB3 GLN A 547 -0.162 3.142 -4.336 1.00 0.00 H new ATOM 0 HG2 GLN A 547 -2.499 2.578 -4.372 1.00 0.00 H new ATOM 0 HG3 GLN A 547 -2.165 0.882 -4.081 1.00 0.00 H new ATOM 0 HE21 GLN A 547 -3.956 1.823 -2.428 1.00 0.00 H new ATOM 0 HE22 GLN A 547 -3.293 2.187 -0.831 1.00 0.00 H new ATOM 433 N ARG A 548 2.132 1.389 -6.399 1.00 0.00 N ATOM 434 CA ARG A 548 3.406 1.848 -6.939 1.00 0.00 C ATOM 435 C ARG A 548 3.233 2.387 -8.356 1.00 0.00 C ATOM 436 O ARG A 548 3.982 3.260 -8.794 1.00 0.00 O ATOM 437 CB ARG A 548 4.426 0.707 -6.937 1.00 0.00 C ATOM 438 CG ARG A 548 4.719 0.156 -5.551 1.00 0.00 C ATOM 439 CD ARG A 548 5.862 -0.847 -5.581 1.00 0.00 C ATOM 440 NE ARG A 548 7.104 -0.248 -6.063 1.00 0.00 N ATOM 441 CZ ARG A 548 8.310 -0.722 -5.772 1.00 0.00 C ATOM 442 NH1 ARG A 548 8.436 -1.797 -5.006 1.00 0.00 N ATOM 443 NH2 ARG A 548 9.393 -0.122 -6.248 1.00 0.00 N ATOM 0 H ARG A 548 2.146 0.435 -6.038 1.00 0.00 H new ATOM 0 HA ARG A 548 3.772 2.655 -6.304 1.00 0.00 H new ATOM 0 HB2 ARG A 548 4.057 -0.100 -7.569 1.00 0.00 H new ATOM 0 HB3 ARG A 548 5.356 1.061 -7.382 1.00 0.00 H new ATOM 0 HG2 ARG A 548 4.970 0.976 -4.878 1.00 0.00 H new ATOM 0 HG3 ARG A 548 3.824 -0.322 -5.151 1.00 0.00 H new ATOM 0 HD2 ARG A 548 6.018 -1.249 -4.580 1.00 0.00 H new ATOM 0 HD3 ARG A 548 5.591 -1.686 -6.222 1.00 0.00 H new ATOM 0 HE ARG A 548 7.042 0.580 -6.656 1.00 0.00 H new ATOM 0 HH11 ARG A 548 7.606 -2.262 -4.639 1.00 0.00 H new ATOM 0 HH12 ARG A 548 9.363 -2.159 -4.784 1.00 0.00 H new ATOM 0 HH21 ARG A 548 9.300 0.705 -6.838 1.00 0.00 H new ATOM 0 HH22 ARG A 548 10.319 -0.487 -6.024 1.00 0.00 H new ATOM 457 N ILE A 549 2.242 1.860 -9.067 1.00 0.00 N ATOM 458 CA ILE A 549 1.971 2.288 -10.434 1.00 0.00 C ATOM 459 C ILE A 549 1.456 3.723 -10.468 1.00 0.00 C ATOM 460 O ILE A 549 1.622 4.431 -11.462 1.00 0.00 O ATOM 461 CB ILE A 549 0.942 1.369 -11.118 1.00 0.00 C ATOM 462 CG1 ILE A 549 -0.446 1.577 -10.508 1.00 0.00 C ATOM 463 CG2 ILE A 549 1.368 -0.086 -10.996 1.00 0.00 C ATOM 464 CD1 ILE A 549 -1.545 0.845 -11.246 1.00 0.00 C ATOM 0 H ILE A 549 1.613 1.136 -8.719 1.00 0.00 H new ATOM 0 HA ILE A 549 2.915 2.230 -10.976 1.00 0.00 H new ATOM 0 HB ILE A 549 0.895 1.626 -12.176 1.00 0.00 H new ATOM 0 HG12 ILE A 549 -0.432 1.244 -9.470 1.00 0.00 H new ATOM 0 HG13 ILE A 549 -0.674 2.643 -10.498 1.00 0.00 H new ATOM 0 HG21 ILE A 549 0.631 -0.723 -11.484 1.00 0.00 H new ATOM 0 HG22 ILE A 549 2.338 -0.222 -11.473 1.00 0.00 H new ATOM 0 HG23 ILE A 549 1.441 -0.357 -9.943 1.00 0.00 H new ATOM 0 HD11 ILE A 549 -2.501 1.037 -10.759 1.00 0.00 H new ATOM 0 HD12 ILE A 549 -1.586 1.195 -12.277 1.00 0.00 H new ATOM 0 HD13 ILE A 549 -1.341 -0.226 -11.234 1.00 0.00 H new ATOM 476 N HIS A 550 0.831 4.148 -9.374 1.00 0.00 N ATOM 477 CA HIS A 550 0.294 5.501 -9.277 1.00 0.00 C ATOM 478 C HIS A 550 1.366 6.479 -8.808 1.00 0.00 C ATOM 479 O HIS A 550 1.790 7.360 -9.558 1.00 0.00 O ATOM 480 CB HIS A 550 -0.897 5.532 -8.318 1.00 0.00 C ATOM 481 CG HIS A 550 -2.023 4.634 -8.731 1.00 0.00 C ATOM 482 ND1 HIS A 550 -2.646 4.725 -9.958 1.00 0.00 N ATOM 483 CD2 HIS A 550 -2.636 3.623 -8.073 1.00 0.00 C ATOM 484 CE1 HIS A 550 -3.595 3.810 -10.036 1.00 0.00 C ATOM 485 NE2 HIS A 550 -3.609 3.127 -8.905 1.00 0.00 N ATOM 0 H HIS A 550 0.684 3.575 -8.543 1.00 0.00 H new ATOM 0 HA HIS A 550 -0.040 5.805 -10.269 1.00 0.00 H new ATOM 0 HB2 HIS A 550 -0.559 5.243 -7.323 1.00 0.00 H new ATOM 0 HB3 HIS A 550 -1.267 6.555 -8.244 1.00 0.00 H new ATOM 0 HD1 HIS A 550 -2.411 5.394 -10.691 1.00 0.00 H new ATOM 0 HD2 HIS A 550 -2.403 3.272 -7.079 1.00 0.00 H new ATOM 0 HE1 HIS A 550 -4.248 3.648 -10.880 1.00 0.00 H new ATOM 493 N THR A 551 1.801 6.320 -7.562 1.00 0.00 N ATOM 494 CA THR A 551 2.822 7.191 -6.992 1.00 0.00 C ATOM 495 C THR A 551 3.834 7.616 -8.049 1.00 0.00 C ATOM 496 O THR A 551 4.164 8.796 -8.167 1.00 0.00 O ATOM 497 CB THR A 551 3.566 6.500 -5.834 1.00 0.00 C ATOM 498 OG1 THR A 551 4.425 7.437 -5.175 1.00 0.00 O ATOM 499 CG2 THR A 551 4.386 5.324 -6.343 1.00 0.00 C ATOM 0 H THR A 551 1.462 5.596 -6.928 1.00 0.00 H new ATOM 0 HA THR A 551 2.308 8.073 -6.610 1.00 0.00 H new ATOM 0 HB THR A 551 2.825 6.127 -5.127 1.00 0.00 H new ATOM 0 HG1 THR A 551 4.893 6.990 -4.439 1.00 0.00 H new ATOM 0 HG21 THR A 551 4.902 4.852 -5.507 1.00 0.00 H new ATOM 0 HG22 THR A 551 3.726 4.599 -6.818 1.00 0.00 H new ATOM 0 HG23 THR A 551 5.118 5.678 -7.069 1.00 0.00 H new ATOM 507 N GLY A 552 4.323 6.648 -8.818 1.00 0.00 N ATOM 508 CA GLY A 552 5.293 6.944 -9.856 1.00 0.00 C ATOM 509 C GLY A 552 6.350 5.865 -9.986 1.00 0.00 C ATOM 510 O GLY A 552 6.501 5.260 -11.047 1.00 0.00 O ATOM 0 H GLY A 552 4.065 5.664 -8.741 1.00 0.00 H new ATOM 0 HA2 GLY A 552 4.777 7.060 -10.809 1.00 0.00 H new ATOM 0 HA3 GLY A 552 5.775 7.897 -9.637 1.00 0.00 H new ATOM 514 N GLU A 553 7.085 5.626 -8.905 1.00 0.00 N ATOM 515 CA GLU A 553 8.136 4.615 -8.905 1.00 0.00 C ATOM 516 C GLU A 553 7.694 3.371 -9.672 1.00 0.00 C ATOM 517 O GLU A 553 6.523 2.993 -9.642 1.00 0.00 O ATOM 518 CB GLU A 553 8.510 4.236 -7.470 1.00 0.00 C ATOM 519 CG GLU A 553 7.401 3.513 -6.723 1.00 0.00 C ATOM 520 CD GLU A 553 7.727 3.303 -5.257 1.00 0.00 C ATOM 521 OE1 GLU A 553 8.875 2.917 -4.953 1.00 0.00 O ATOM 522 OE2 GLU A 553 6.833 3.526 -4.413 1.00 0.00 O ATOM 0 H GLU A 553 6.972 6.118 -8.019 1.00 0.00 H new ATOM 0 HA GLU A 553 9.010 5.036 -9.402 1.00 0.00 H new ATOM 0 HB2 GLU A 553 9.397 3.602 -7.490 1.00 0.00 H new ATOM 0 HB3 GLU A 553 8.777 5.140 -6.922 1.00 0.00 H new ATOM 0 HG2 GLU A 553 6.477 4.086 -6.808 1.00 0.00 H new ATOM 0 HG3 GLU A 553 7.221 2.546 -7.194 1.00 0.00 H new ATOM 529 N SER A 554 8.641 2.741 -10.359 1.00 0.00 N ATOM 530 CA SER A 554 8.350 1.543 -11.139 1.00 0.00 C ATOM 531 C SER A 554 8.191 0.329 -10.229 1.00 0.00 C ATOM 532 O SER A 554 9.150 -0.124 -9.606 1.00 0.00 O ATOM 533 CB SER A 554 9.463 1.289 -12.157 1.00 0.00 C ATOM 534 OG SER A 554 9.185 0.141 -12.940 1.00 0.00 O ATOM 0 H SER A 554 9.616 3.039 -10.392 1.00 0.00 H new ATOM 0 HA SER A 554 7.412 1.703 -11.670 1.00 0.00 H new ATOM 0 HB2 SER A 554 9.572 2.158 -12.806 1.00 0.00 H new ATOM 0 HB3 SER A 554 10.412 1.158 -11.638 1.00 0.00 H new ATOM 0 HG SER A 554 9.910 0.001 -13.584 1.00 0.00 H new ATOM 540 N GLY A 555 6.971 -0.195 -10.159 1.00 0.00 N ATOM 541 CA GLY A 555 6.706 -1.351 -9.323 1.00 0.00 C ATOM 542 C GLY A 555 6.204 -2.539 -10.120 1.00 0.00 C ATOM 543 O GLY A 555 5.602 -2.391 -11.184 1.00 0.00 O ATOM 0 H GLY A 555 6.161 0.161 -10.667 1.00 0.00 H new ATOM 0 HA2 GLY A 555 7.618 -1.631 -8.795 1.00 0.00 H new ATOM 0 HA3 GLY A 555 5.968 -1.087 -8.566 1.00 0.00 H new ATOM 547 N PRO A 556 6.453 -3.752 -9.603 1.00 0.00 N ATOM 548 CA PRO A 556 6.031 -4.993 -10.257 1.00 0.00 C ATOM 549 C PRO A 556 4.518 -5.181 -10.223 1.00 0.00 C ATOM 550 O PRO A 556 3.796 -4.376 -9.636 1.00 0.00 O ATOM 551 CB PRO A 556 6.724 -6.082 -9.434 1.00 0.00 C ATOM 552 CG PRO A 556 6.930 -5.468 -8.092 1.00 0.00 C ATOM 553 CD PRO A 556 7.165 -4.003 -8.339 1.00 0.00 C ATOM 0 HA PRO A 556 6.295 -5.006 -11.314 1.00 0.00 H new ATOM 0 HB2 PRO A 556 6.110 -6.980 -9.369 1.00 0.00 H new ATOM 0 HB3 PRO A 556 7.672 -6.376 -9.885 1.00 0.00 H new ATOM 0 HG2 PRO A 556 6.059 -5.622 -7.455 1.00 0.00 H new ATOM 0 HG3 PRO A 556 7.781 -5.919 -7.583 1.00 0.00 H new ATOM 0 HD2 PRO A 556 6.772 -3.391 -7.528 1.00 0.00 H new ATOM 0 HD3 PRO A 556 8.228 -3.775 -8.424 1.00 0.00 H new ATOM 561 N SER A 557 4.045 -6.250 -10.857 1.00 0.00 N ATOM 562 CA SER A 557 2.617 -6.542 -10.902 1.00 0.00 C ATOM 563 C SER A 557 1.841 -5.370 -11.496 1.00 0.00 C ATOM 564 O SER A 557 0.766 -5.014 -11.013 1.00 0.00 O ATOM 565 CB SER A 557 2.094 -6.854 -9.498 1.00 0.00 C ATOM 566 OG SER A 557 2.294 -8.219 -9.172 1.00 0.00 O ATOM 0 H SER A 557 4.630 -6.928 -11.346 1.00 0.00 H new ATOM 0 HA SER A 557 2.470 -7.414 -11.540 1.00 0.00 H new ATOM 0 HB2 SER A 557 2.603 -6.224 -8.768 1.00 0.00 H new ATOM 0 HB3 SER A 557 1.032 -6.615 -9.440 1.00 0.00 H new ATOM 0 HG SER A 557 1.953 -8.393 -8.270 1.00 0.00 H new ATOM 572 N SER A 558 2.395 -4.774 -12.547 1.00 0.00 N ATOM 573 CA SER A 558 1.758 -3.640 -13.206 1.00 0.00 C ATOM 574 C SER A 558 0.546 -4.092 -14.016 1.00 0.00 C ATOM 575 O SER A 558 0.303 -5.287 -14.174 1.00 0.00 O ATOM 576 CB SER A 558 2.758 -2.926 -14.119 1.00 0.00 C ATOM 577 OG SER A 558 3.843 -2.401 -13.374 1.00 0.00 O ATOM 0 H SER A 558 3.283 -5.058 -12.960 1.00 0.00 H new ATOM 0 HA SER A 558 1.420 -2.947 -12.436 1.00 0.00 H new ATOM 0 HB2 SER A 558 3.131 -3.622 -14.870 1.00 0.00 H new ATOM 0 HB3 SER A 558 2.256 -2.120 -14.654 1.00 0.00 H new ATOM 0 HG SER A 558 3.889 -2.849 -12.504 1.00 0.00 H new ATOM 583 N GLY A 559 -0.211 -3.125 -14.526 1.00 0.00 N ATOM 584 CA GLY A 559 -1.388 -3.443 -15.312 1.00 0.00 C ATOM 585 C GLY A 559 -2.455 -2.370 -15.218 1.00 0.00 C ATOM 586 O GLY A 559 -2.495 -1.452 -16.037 1.00 0.00 O ATOM 0 H GLY A 559 -0.030 -2.128 -14.409 1.00 0.00 H new ATOM 0 HA2 GLY A 559 -1.100 -3.574 -16.355 1.00 0.00 H new ATOM 0 HA3 GLY A 559 -1.802 -4.393 -14.973 1.00 0.00 H new TER 590 GLY A 559 HETATM 591 ZN ZN A 201 -4.553 1.500 -8.043 1.00 0.00 ZN