USER MOD reduce.3.24.130724 H: found=0, std=0, add=417, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 417 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 596 HIS HD1 : A 596 HIS ND1 : A 701 ZNZN :(H bumps) USER MOD Single : A 549 LYS NZ :NH3+ -166:sc=-0.00993 (180deg=-0.149) USER MOD Single : A 550 TYR OH : rot 180:sc= 0 USER MOD Single : A 556 THR OG1 : rot 52:sc= 0.162 USER MOD Single : A 557 SER OG : rot 180:sc= 0 USER MOD Single : A 558 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 560 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 563 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 568 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 570 THR OG1 : rot 180:sc= 0 USER MOD Single : A 572 THR OG1 : rot 180:sc= 0 USER MOD Single : A 575 TYR OH : rot 180:sc= 0 USER MOD Single : A 579 SER OG : rot -77:sc= 0.719 USER MOD Single : A 585 LYS NZ :NH3+ -164:sc= -0.028 (180deg=-0.307) USER MOD Single : A 586 ASN : amide:sc= -0.0183 K(o=-0.018,f=-0.75) USER MOD Single : A 587 THR OG1 : rot 48:sc= 0.0701 USER MOD Single : A 591 ASN :FLIP amide:sc= -0.306 F(o=-1.2,f=-0.31) USER MOD Single : A 593 LYS NZ :NH3+ 174:sc=-0.000372 (180deg=-0.0695) USER MOD Single : A 594 TYR OH : rot 180:sc= 0 USER MOD Single : A 597 SER OG : rot 180:sc= 0 USER MOD Single : A 598 THR OG1 : rot 180:sc= 0 USER MOD Single : A 600 TYR OH : rot 180:sc= 0 USER MOD Single : A 601 HIS : no HD1:sc= -0.0327 X(o=-0.033,f=-0.00013) USER MOD Single : A 603 THR OG1 : rot 79:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 548 3.691 10.205 0.732 1.00 3.09 N ATOM 2 CA GLY A 548 4.947 9.999 0.039 1.00 3.16 C ATOM 3 C GLY A 548 5.984 9.404 0.958 1.00 2.99 C ATOM 4 O GLY A 548 7.179 9.389 0.651 1.00 3.20 O ATOM 0 HA2 GLY A 548 4.791 9.339 -0.814 1.00 3.16 H new ATOM 0 HA3 GLY A 548 5.308 10.949 -0.355 1.00 3.16 H new ATOM 8 N LYS A 549 5.519 8.940 2.109 1.00 2.86 N ATOM 9 CA LYS A 549 6.384 8.334 3.101 1.00 2.83 C ATOM 10 C LYS A 549 6.835 6.954 2.661 1.00 2.11 C ATOM 11 O LYS A 549 6.119 6.230 1.966 1.00 1.90 O ATOM 12 CB LYS A 549 5.691 8.284 4.466 1.00 3.31 C ATOM 13 CG LYS A 549 5.548 9.660 5.091 1.00 4.11 C ATOM 14 CD LYS A 549 6.908 10.216 5.462 1.00 4.62 C ATOM 15 CE LYS A 549 6.849 11.705 5.768 1.00 5.30 C ATOM 16 NZ LYS A 549 6.584 12.527 4.550 1.00 5.90 N ATOM 0 H LYS A 549 4.535 8.974 2.377 1.00 2.86 H new ATOM 0 HA LYS A 549 7.275 8.955 3.200 1.00 2.83 H new ATOM 0 HB2 LYS A 549 4.704 7.834 4.354 1.00 3.31 H new ATOM 0 HB3 LYS A 549 6.260 7.640 5.137 1.00 3.31 H new ATOM 0 HG2 LYS A 549 5.051 10.334 4.393 1.00 4.11 H new ATOM 0 HG3 LYS A 549 4.918 9.599 5.979 1.00 4.11 H new ATOM 0 HD2 LYS A 549 7.294 9.682 6.331 1.00 4.62 H new ATOM 0 HD3 LYS A 549 7.607 10.041 4.644 1.00 4.62 H new ATOM 0 HE2 LYS A 549 6.068 11.891 6.505 1.00 5.30 H new ATOM 0 HE3 LYS A 549 7.792 12.019 6.216 1.00 5.30 H new ATOM 0 HZ1 LYS A 549 6.786 13.526 4.755 1.00 5.90 H new ATOM 0 HZ2 LYS A 549 7.195 12.203 3.773 1.00 5.90 H new ATOM 0 HZ3 LYS A 549 5.587 12.425 4.272 1.00 5.90 H new ATOM 30 N TYR A 550 8.041 6.614 3.063 1.00 1.94 N ATOM 31 CA TYR A 550 8.671 5.377 2.665 1.00 1.39 C ATOM 32 C TYR A 550 9.090 4.596 3.898 1.00 1.35 C ATOM 33 O TYR A 550 9.188 5.156 4.994 1.00 1.69 O ATOM 34 CB TYR A 550 9.890 5.662 1.789 1.00 1.47 C ATOM 35 CG TYR A 550 11.093 6.186 2.555 1.00 1.76 C ATOM 36 CD1 TYR A 550 12.094 5.319 2.984 1.00 2.03 C ATOM 37 CD2 TYR A 550 11.228 7.536 2.858 1.00 2.30 C ATOM 38 CE1 TYR A 550 13.186 5.779 3.693 1.00 2.32 C ATOM 39 CE2 TYR A 550 12.322 8.004 3.566 1.00 2.61 C ATOM 40 CZ TYR A 550 13.297 7.122 3.980 1.00 2.43 C ATOM 41 OH TYR A 550 14.384 7.581 4.685 1.00 2.79 O ATOM 0 H TYR A 550 8.613 7.192 3.678 1.00 1.94 H new ATOM 0 HA TYR A 550 7.958 4.786 2.090 1.00 1.39 H new ATOM 0 HB2 TYR A 550 10.173 4.746 1.270 1.00 1.47 H new ATOM 0 HB3 TYR A 550 9.614 6.389 1.025 1.00 1.47 H new ATOM 0 HD1 TYR A 550 12.015 4.266 2.758 1.00 2.03 H new ATOM 0 HD2 TYR A 550 10.467 8.231 2.536 1.00 2.30 H new ATOM 0 HE1 TYR A 550 13.950 5.089 4.021 1.00 2.32 H new ATOM 0 HE2 TYR A 550 12.411 9.056 3.793 1.00 2.61 H new ATOM 0 HH TYR A 550 14.312 8.551 4.803 1.00 2.79 H new ATOM 51 N VAL A 551 9.339 3.316 3.719 1.00 1.06 N ATOM 52 CA VAL A 551 9.832 2.483 4.798 1.00 1.12 C ATOM 53 C VAL A 551 11.209 1.957 4.428 1.00 0.95 C ATOM 54 O VAL A 551 11.430 1.523 3.298 1.00 0.76 O ATOM 55 CB VAL A 551 8.884 1.295 5.075 1.00 1.29 C ATOM 56 CG1 VAL A 551 9.429 0.407 6.188 1.00 1.52 C ATOM 57 CG2 VAL A 551 7.487 1.789 5.418 1.00 1.44 C ATOM 0 H VAL A 551 9.208 2.827 2.833 1.00 1.06 H new ATOM 0 HA VAL A 551 9.885 3.088 5.703 1.00 1.12 H new ATOM 0 HB VAL A 551 8.822 0.696 4.166 1.00 1.29 H new ATOM 0 HG11 VAL A 551 8.742 -0.421 6.362 1.00 1.52 H new ATOM 0 HG12 VAL A 551 10.403 0.015 5.896 1.00 1.52 H new ATOM 0 HG13 VAL A 551 9.532 0.991 7.102 1.00 1.52 H new ATOM 0 HG21 VAL A 551 6.836 0.936 5.609 1.00 1.44 H new ATOM 0 HG22 VAL A 551 7.532 2.418 6.307 1.00 1.44 H new ATOM 0 HG23 VAL A 551 7.091 2.368 4.584 1.00 1.44 H new ATOM 67 N VAL A 552 12.135 2.046 5.370 1.00 1.09 N ATOM 68 CA VAL A 552 13.493 1.586 5.155 1.00 1.03 C ATOM 69 C VAL A 552 13.495 0.088 4.902 1.00 1.04 C ATOM 70 O VAL A 552 12.855 -0.665 5.636 1.00 1.24 O ATOM 71 CB VAL A 552 14.390 1.903 6.368 1.00 1.25 C ATOM 72 CG1 VAL A 552 15.821 1.457 6.109 1.00 1.21 C ATOM 73 CG2 VAL A 552 14.345 3.388 6.698 1.00 1.38 C ATOM 0 H VAL A 552 11.966 2.436 6.297 1.00 1.09 H new ATOM 0 HA VAL A 552 13.892 2.109 4.286 1.00 1.03 H new ATOM 0 HB VAL A 552 14.008 1.350 7.226 1.00 1.25 H new ATOM 0 HG11 VAL A 552 16.437 1.690 6.977 1.00 1.21 H new ATOM 0 HG12 VAL A 552 15.840 0.382 5.928 1.00 1.21 H new ATOM 0 HG13 VAL A 552 16.212 1.979 5.236 1.00 1.21 H new ATOM 0 HG21 VAL A 552 14.985 3.589 7.557 1.00 1.38 H new ATOM 0 HG22 VAL A 552 14.697 3.962 5.841 1.00 1.38 H new ATOM 0 HG23 VAL A 552 13.321 3.678 6.933 1.00 1.38 H new ATOM 83 N VAL A 553 14.206 -0.327 3.857 1.00 0.91 N ATOM 84 CA VAL A 553 14.228 -1.722 3.445 1.00 1.01 C ATOM 85 C VAL A 553 14.777 -2.621 4.546 1.00 1.28 C ATOM 86 O VAL A 553 15.905 -2.448 5.008 1.00 1.38 O ATOM 87 CB VAL A 553 15.065 -1.921 2.165 1.00 0.94 C ATOM 88 CG1 VAL A 553 15.083 -3.382 1.754 1.00 1.13 C ATOM 89 CG2 VAL A 553 14.532 -1.057 1.036 1.00 0.77 C ATOM 0 H VAL A 553 14.777 0.290 3.279 1.00 0.91 H new ATOM 0 HA VAL A 553 13.194 -2.001 3.240 1.00 1.01 H new ATOM 0 HB VAL A 553 16.089 -1.614 2.379 1.00 0.94 H new ATOM 0 HG11 VAL A 553 15.679 -3.498 0.849 1.00 1.13 H new ATOM 0 HG12 VAL A 553 15.519 -3.980 2.555 1.00 1.13 H new ATOM 0 HG13 VAL A 553 14.064 -3.719 1.563 1.00 1.13 H new ATOM 0 HG21 VAL A 553 15.137 -1.212 0.142 1.00 0.77 H new ATOM 0 HG22 VAL A 553 13.498 -1.330 0.826 1.00 0.77 H new ATOM 0 HG23 VAL A 553 14.579 -0.008 1.328 1.00 0.77 H new ATOM 99 N PRO A 554 13.956 -3.581 4.982 1.00 1.48 N ATOM 100 CA PRO A 554 14.349 -4.581 5.974 1.00 1.79 C ATOM 101 C PRO A 554 15.360 -5.576 5.411 1.00 1.89 C ATOM 102 O PRO A 554 15.231 -6.040 4.275 1.00 1.85 O ATOM 103 CB PRO A 554 13.037 -5.307 6.310 1.00 1.98 C ATOM 104 CG PRO A 554 11.946 -4.492 5.696 1.00 1.83 C ATOM 105 CD PRO A 554 12.565 -3.744 4.552 1.00 1.49 C ATOM 0 HA PRO A 554 14.829 -4.122 6.838 1.00 1.79 H new ATOM 0 HB2 PRO A 554 13.039 -6.321 5.910 1.00 1.98 H new ATOM 0 HB3 PRO A 554 12.902 -5.390 7.388 1.00 1.98 H new ATOM 0 HG2 PRO A 554 11.134 -5.130 5.348 1.00 1.83 H new ATOM 0 HG3 PRO A 554 11.520 -3.803 6.425 1.00 1.83 H new ATOM 0 HD2 PRO A 554 12.493 -4.302 3.618 1.00 1.49 H new ATOM 0 HD3 PRO A 554 12.078 -2.783 4.387 1.00 1.49 H new ATOM 113 N GLU A 555 16.361 -5.905 6.219 1.00 2.09 N ATOM 114 CA GLU A 555 17.396 -6.856 5.825 1.00 2.26 C ATOM 115 C GLU A 555 16.836 -8.272 5.816 1.00 2.52 C ATOM 116 O GLU A 555 17.200 -9.100 4.984 1.00 2.79 O ATOM 117 CB GLU A 555 18.579 -6.799 6.798 1.00 2.49 C ATOM 118 CG GLU A 555 19.178 -5.412 6.989 1.00 2.97 C ATOM 119 CD GLU A 555 20.266 -5.406 8.043 1.00 3.60 C ATOM 120 OE1 GLU A 555 21.455 -5.286 7.681 1.00 3.96 O ATOM 121 OE2 GLU A 555 19.934 -5.539 9.240 1.00 4.17 O ATOM 0 H GLU A 555 16.479 -5.524 7.158 1.00 2.09 H new ATOM 0 HA GLU A 555 17.735 -6.587 4.825 1.00 2.26 H new ATOM 0 HB2 GLU A 555 18.253 -7.176 7.767 1.00 2.49 H new ATOM 0 HB3 GLU A 555 19.359 -7.471 6.440 1.00 2.49 H new ATOM 0 HG2 GLU A 555 19.588 -5.060 6.042 1.00 2.97 H new ATOM 0 HG3 GLU A 555 18.392 -4.713 7.275 1.00 2.97 H new ATOM 128 N THR A 556 15.949 -8.539 6.756 1.00 2.71 N ATOM 129 CA THR A 556 15.392 -9.866 6.929 1.00 3.11 C ATOM 130 C THR A 556 14.062 -10.018 6.190 1.00 2.98 C ATOM 131 O THR A 556 12.991 -9.823 6.769 1.00 3.43 O ATOM 132 CB THR A 556 15.214 -10.187 8.429 1.00 3.64 C ATOM 133 OG1 THR A 556 14.530 -9.107 9.087 1.00 3.57 O ATOM 134 CG2 THR A 556 16.563 -10.417 9.104 1.00 4.04 C ATOM 0 H THR A 556 15.597 -7.847 7.417 1.00 2.71 H new ATOM 0 HA THR A 556 16.095 -10.578 6.497 1.00 3.11 H new ATOM 0 HB THR A 556 14.623 -11.099 8.510 1.00 3.64 H new ATOM 0 HG1 THR A 556 13.709 -8.893 8.597 1.00 3.57 H new ATOM 0 HG21 THR A 556 16.408 -10.641 10.159 1.00 4.04 H new ATOM 0 HG22 THR A 556 17.071 -11.255 8.626 1.00 4.04 H new ATOM 0 HG23 THR A 556 17.175 -9.520 9.009 1.00 4.04 H new ATOM 142 N SER A 557 14.137 -10.349 4.906 1.00 2.67 N ATOM 143 CA SER A 557 12.948 -10.604 4.110 1.00 2.68 C ATOM 144 C SER A 557 13.316 -11.464 2.897 1.00 2.64 C ATOM 145 O SER A 557 13.491 -12.680 3.019 1.00 2.97 O ATOM 146 CB SER A 557 12.301 -9.277 3.687 1.00 2.59 C ATOM 147 OG SER A 557 11.087 -9.486 2.990 1.00 3.03 O ATOM 0 H SER A 557 15.014 -10.447 4.395 1.00 2.67 H new ATOM 0 HA SER A 557 12.218 -11.152 4.706 1.00 2.68 H new ATOM 0 HB2 SER A 557 12.113 -8.666 4.570 1.00 2.59 H new ATOM 0 HB3 SER A 557 12.993 -8.720 3.055 1.00 2.59 H new ATOM 0 HG SER A 557 10.702 -8.621 2.737 1.00 3.03 H new ATOM 153 N GLN A 558 13.456 -10.833 1.742 1.00 2.76 N ATOM 154 CA GLN A 558 13.936 -11.513 0.548 1.00 2.88 C ATOM 155 C GLN A 558 15.126 -10.754 -0.025 1.00 2.48 C ATOM 156 O GLN A 558 15.995 -10.302 0.724 1.00 2.89 O ATOM 157 CB GLN A 558 12.830 -11.629 -0.511 1.00 3.45 C ATOM 158 CG GLN A 558 11.641 -12.476 -0.084 1.00 4.09 C ATOM 159 CD GLN A 558 10.692 -12.782 -1.229 1.00 4.62 C ATOM 160 OE1 GLN A 558 10.544 -12.000 -2.168 1.00 5.05 O ATOM 161 NE2 GLN A 558 10.050 -13.936 -1.165 1.00 5.06 N ATOM 0 H GLN A 558 13.243 -9.845 1.605 1.00 2.76 H new ATOM 0 HA GLN A 558 14.241 -12.522 0.826 1.00 2.88 H new ATOM 0 HB2 GLN A 558 12.477 -10.629 -0.762 1.00 3.45 H new ATOM 0 HB3 GLN A 558 13.256 -12.054 -1.420 1.00 3.45 H new ATOM 0 HG2 GLN A 558 12.002 -13.412 0.342 1.00 4.09 H new ATOM 0 HG3 GLN A 558 11.096 -11.957 0.704 1.00 4.09 H new ATOM 0 HE21 GLN A 558 10.198 -14.559 -0.371 1.00 5.06 H new ATOM 0 HE22 GLN A 558 9.407 -14.204 -1.910 1.00 5.06 H new ATOM 170 N ASP A 559 15.152 -10.592 -1.340 1.00 2.20 N ATOM 171 CA ASP A 559 16.218 -9.851 -2.016 1.00 2.05 C ATOM 172 C ASP A 559 16.015 -8.344 -1.840 1.00 1.86 C ATOM 173 O ASP A 559 16.077 -7.583 -2.809 1.00 2.54 O ATOM 174 CB ASP A 559 16.220 -10.178 -3.515 1.00 2.32 C ATOM 175 CG ASP A 559 16.079 -11.659 -3.808 1.00 2.68 C ATOM 176 OD1 ASP A 559 14.953 -12.191 -3.682 1.00 3.23 O ATOM 177 OD2 ASP A 559 17.084 -12.297 -4.187 1.00 3.03 O ATOM 0 H ASP A 559 14.442 -10.966 -1.969 1.00 2.20 H new ATOM 0 HA ASP A 559 17.170 -10.144 -1.573 1.00 2.05 H new ATOM 0 HB2 ASP A 559 15.404 -9.640 -3.998 1.00 2.32 H new ATOM 0 HB3 ASP A 559 17.147 -9.814 -3.958 1.00 2.32 H new ATOM 182 N MET A 560 15.760 -7.928 -0.596 1.00 1.49 N ATOM 183 CA MET A 560 15.385 -6.545 -0.287 1.00 1.29 C ATOM 184 C MET A 560 14.126 -6.159 -1.055 1.00 1.12 C ATOM 185 O MET A 560 13.909 -4.991 -1.396 1.00 1.23 O ATOM 186 CB MET A 560 16.532 -5.571 -0.598 1.00 1.34 C ATOM 187 CG MET A 560 17.718 -5.703 0.344 1.00 1.59 C ATOM 188 SD MET A 560 19.033 -4.527 -0.031 1.00 2.25 S ATOM 189 CE MET A 560 20.202 -4.903 1.273 1.00 2.61 C ATOM 0 H MET A 560 15.807 -8.537 0.221 1.00 1.49 H new ATOM 0 HA MET A 560 15.179 -6.479 0.781 1.00 1.29 H new ATOM 0 HB2 MET A 560 16.871 -5.737 -1.620 1.00 1.34 H new ATOM 0 HB3 MET A 560 16.153 -4.550 -0.550 1.00 1.34 H new ATOM 0 HG2 MET A 560 17.382 -5.552 1.370 1.00 1.59 H new ATOM 0 HG3 MET A 560 18.114 -6.717 0.285 1.00 1.59 H new ATOM 0 HE1 MET A 560 21.074 -4.256 1.178 1.00 2.61 H new ATOM 0 HE2 MET A 560 19.732 -4.737 2.242 1.00 2.61 H new ATOM 0 HE3 MET A 560 20.513 -5.945 1.194 1.00 2.61 H new ATOM 199 N ALA A 561 13.294 -7.157 -1.316 1.00 0.94 N ATOM 200 CA ALA A 561 12.105 -6.979 -2.123 1.00 0.77 C ATOM 201 C ALA A 561 10.968 -7.858 -1.617 1.00 0.73 C ATOM 202 O ALA A 561 11.196 -8.809 -0.870 1.00 0.95 O ATOM 203 CB ALA A 561 12.417 -7.300 -3.580 1.00 0.94 C ATOM 0 H ALA A 561 13.427 -8.108 -0.974 1.00 0.94 H new ATOM 0 HA ALA A 561 11.786 -5.940 -2.047 1.00 0.77 H new ATOM 0 HB1 ALA A 561 11.519 -7.164 -4.183 1.00 0.94 H new ATOM 0 HB2 ALA A 561 13.200 -6.632 -3.940 1.00 0.94 H new ATOM 0 HB3 ALA A 561 12.756 -8.333 -3.661 1.00 0.94 H new ATOM 209 N PHE A 562 9.754 -7.517 -2.018 1.00 0.55 N ATOM 210 CA PHE A 562 8.575 -8.329 -1.735 1.00 0.57 C ATOM 211 C PHE A 562 7.585 -8.120 -2.867 1.00 0.47 C ATOM 212 O PHE A 562 7.732 -7.174 -3.634 1.00 0.43 O ATOM 213 CB PHE A 562 7.931 -7.948 -0.390 1.00 0.65 C ATOM 214 CG PHE A 562 7.192 -6.634 -0.390 1.00 0.56 C ATOM 215 CD1 PHE A 562 5.826 -6.600 -0.629 1.00 0.84 C ATOM 216 CD2 PHE A 562 7.853 -5.442 -0.142 1.00 0.85 C ATOM 217 CE1 PHE A 562 5.135 -5.406 -0.622 1.00 0.84 C ATOM 218 CE2 PHE A 562 7.166 -4.241 -0.134 1.00 0.90 C ATOM 219 CZ PHE A 562 5.804 -4.225 -0.372 1.00 0.63 C ATOM 0 H PHE A 562 9.555 -6.669 -2.549 1.00 0.55 H new ATOM 0 HA PHE A 562 8.867 -9.377 -1.662 1.00 0.57 H new ATOM 0 HB2 PHE A 562 7.238 -8.738 -0.099 1.00 0.65 H new ATOM 0 HB3 PHE A 562 8.710 -7.910 0.372 1.00 0.65 H new ATOM 0 HD1 PHE A 562 5.296 -7.521 -0.823 1.00 0.84 H new ATOM 0 HD2 PHE A 562 8.916 -5.450 0.047 1.00 0.85 H new ATOM 0 HE1 PHE A 562 4.072 -5.395 -0.812 1.00 0.84 H new ATOM 0 HE2 PHE A 562 7.693 -3.318 0.058 1.00 0.90 H new ATOM 0 HZ PHE A 562 5.264 -3.290 -0.362 1.00 0.63 H new ATOM 229 N LYS A 563 6.594 -8.981 -3.008 1.00 0.54 N ATOM 230 CA LYS A 563 5.626 -8.787 -4.073 1.00 0.52 C ATOM 231 C LYS A 563 4.301 -8.299 -3.490 1.00 0.45 C ATOM 232 O LYS A 563 3.745 -8.916 -2.581 1.00 0.54 O ATOM 233 CB LYS A 563 5.414 -10.070 -4.885 1.00 0.71 C ATOM 234 CG LYS A 563 4.633 -9.824 -6.173 1.00 0.80 C ATOM 235 CD LYS A 563 3.722 -10.976 -6.551 1.00 1.01 C ATOM 236 CE LYS A 563 4.429 -12.320 -6.512 1.00 1.60 C ATOM 237 NZ LYS A 563 5.368 -12.511 -7.649 1.00 2.18 N ATOM 0 H LYS A 563 6.439 -9.799 -2.418 1.00 0.54 H new ATOM 0 HA LYS A 563 6.020 -8.031 -4.753 1.00 0.52 H new ATOM 0 HB2 LYS A 563 6.383 -10.506 -5.129 1.00 0.71 H new ATOM 0 HB3 LYS A 563 4.881 -10.799 -4.274 1.00 0.71 H new ATOM 0 HG2 LYS A 563 4.036 -8.919 -6.060 1.00 0.80 H new ATOM 0 HG3 LYS A 563 5.335 -9.643 -6.987 1.00 0.80 H new ATOM 0 HD2 LYS A 563 2.870 -10.998 -5.871 1.00 1.01 H new ATOM 0 HD3 LYS A 563 3.326 -10.807 -7.552 1.00 1.01 H new ATOM 0 HE2 LYS A 563 4.978 -12.409 -5.575 1.00 1.60 H new ATOM 0 HE3 LYS A 563 3.685 -13.117 -6.523 1.00 1.60 H new ATOM 0 HZ1 LYS A 563 5.822 -13.444 -7.572 1.00 2.18 H new ATOM 0 HZ2 LYS A 563 4.844 -12.454 -8.545 1.00 2.18 H new ATOM 0 HZ3 LYS A 563 6.096 -11.769 -7.626 1.00 2.18 H new ATOM 251 N CYS A 564 3.818 -7.184 -4.023 1.00 0.35 N ATOM 252 CA CYS A 564 2.587 -6.554 -3.575 1.00 0.33 C ATOM 253 C CYS A 564 1.393 -7.428 -3.962 1.00 0.33 C ATOM 254 O CYS A 564 1.072 -7.555 -5.143 1.00 0.36 O ATOM 255 CB CYS A 564 2.495 -5.172 -4.235 1.00 0.34 C ATOM 256 SG CYS A 564 1.076 -4.150 -3.781 1.00 0.41 S ATOM 0 H CYS A 564 4.277 -6.688 -4.787 1.00 0.35 H new ATOM 0 HA CYS A 564 2.580 -6.440 -2.491 1.00 0.33 H new ATOM 0 HB2 CYS A 564 3.403 -4.619 -3.995 1.00 0.34 H new ATOM 0 HB3 CYS A 564 2.482 -5.311 -5.316 1.00 0.34 H new ATOM 261 N PRO A 565 0.709 -8.019 -2.964 1.00 0.35 N ATOM 262 CA PRO A 565 -0.370 -8.992 -3.190 1.00 0.39 C ATOM 263 C PRO A 565 -1.641 -8.375 -3.763 1.00 0.41 C ATOM 264 O PRO A 565 -2.373 -9.023 -4.506 1.00 0.49 O ATOM 265 CB PRO A 565 -0.658 -9.552 -1.786 1.00 0.44 C ATOM 266 CG PRO A 565 0.501 -9.125 -0.946 1.00 0.63 C ATOM 267 CD PRO A 565 0.958 -7.821 -1.528 1.00 0.39 C ATOM 0 HA PRO A 565 -0.065 -9.738 -3.923 1.00 0.39 H new ATOM 0 HB2 PRO A 565 -1.595 -9.160 -1.391 1.00 0.44 H new ATOM 0 HB3 PRO A 565 -0.750 -10.638 -1.807 1.00 0.44 H new ATOM 0 HG2 PRO A 565 0.208 -9.008 0.097 1.00 0.63 H new ATOM 0 HG3 PRO A 565 1.299 -9.867 -0.971 1.00 0.63 H new ATOM 0 HD2 PRO A 565 0.395 -6.977 -1.129 1.00 0.39 H new ATOM 0 HD3 PRO A 565 2.010 -7.628 -1.320 1.00 0.39 H new ATOM 275 N ILE A 566 -1.883 -7.115 -3.432 1.00 0.42 N ATOM 276 CA ILE A 566 -3.136 -6.462 -3.778 1.00 0.49 C ATOM 277 C ILE A 566 -3.226 -6.200 -5.284 1.00 0.45 C ATOM 278 O ILE A 566 -4.299 -6.271 -5.873 1.00 0.56 O ATOM 279 CB ILE A 566 -3.309 -5.139 -2.990 1.00 0.57 C ATOM 280 CG1 ILE A 566 -3.099 -5.383 -1.490 1.00 0.72 C ATOM 281 CG2 ILE A 566 -4.695 -4.546 -3.220 1.00 0.68 C ATOM 282 CD1 ILE A 566 -3.319 -4.150 -0.640 1.00 0.94 C ATOM 0 H ILE A 566 -1.226 -6.524 -2.923 1.00 0.42 H new ATOM 0 HA ILE A 566 -3.946 -7.137 -3.500 1.00 0.49 H new ATOM 0 HB ILE A 566 -2.561 -4.433 -3.350 1.00 0.57 H new ATOM 0 HG12 ILE A 566 -3.779 -6.168 -1.159 1.00 0.72 H new ATOM 0 HG13 ILE A 566 -2.085 -5.750 -1.328 1.00 0.72 H new ATOM 0 HG21 ILE A 566 -4.792 -3.618 -2.656 1.00 0.68 H new ATOM 0 HG22 ILE A 566 -4.832 -4.342 -4.282 1.00 0.68 H new ATOM 0 HG23 ILE A 566 -5.454 -5.254 -2.886 1.00 0.68 H new ATOM 0 HD11 ILE A 566 -3.153 -4.397 0.409 1.00 0.94 H new ATOM 0 HD12 ILE A 566 -2.621 -3.369 -0.944 1.00 0.94 H new ATOM 0 HD13 ILE A 566 -4.341 -3.795 -0.772 1.00 0.94 H new ATOM 294 N CYS A 567 -2.094 -5.896 -5.910 1.00 0.40 N ATOM 295 CA CYS A 567 -2.091 -5.529 -7.323 1.00 0.43 C ATOM 296 C CYS A 567 -1.073 -6.331 -8.145 1.00 0.38 C ATOM 297 O CYS A 567 -0.893 -6.053 -9.334 1.00 0.45 O ATOM 298 CB CYS A 567 -1.853 -4.031 -7.480 1.00 0.59 C ATOM 299 SG CYS A 567 -0.254 -3.480 -6.825 1.00 0.70 S ATOM 0 H CYS A 567 -1.175 -5.896 -5.467 1.00 0.40 H new ATOM 0 HA CYS A 567 -3.075 -5.780 -7.719 1.00 0.43 H new ATOM 0 HB2 CYS A 567 -1.913 -3.770 -8.537 1.00 0.59 H new ATOM 0 HB3 CYS A 567 -2.651 -3.489 -6.972 1.00 0.59 H new ATOM 304 N LYS A 568 -0.389 -7.290 -7.505 1.00 0.37 N ATOM 305 CA LYS A 568 0.548 -8.200 -8.196 1.00 0.44 C ATOM 306 C LYS A 568 1.840 -7.501 -8.651 1.00 0.49 C ATOM 307 O LYS A 568 2.431 -7.894 -9.658 1.00 0.62 O ATOM 308 CB LYS A 568 -0.117 -8.847 -9.421 1.00 0.55 C ATOM 309 CG LYS A 568 -1.357 -9.678 -9.119 1.00 1.14 C ATOM 310 CD LYS A 568 -1.009 -11.088 -8.667 1.00 1.37 C ATOM 311 CE LYS A 568 -2.267 -11.909 -8.413 1.00 2.17 C ATOM 312 NZ LYS A 568 -1.974 -13.360 -8.246 1.00 2.71 N ATOM 0 H LYS A 568 -0.465 -7.460 -6.502 1.00 0.37 H new ATOM 0 HA LYS A 568 0.814 -8.961 -7.463 1.00 0.44 H new ATOM 0 HB2 LYS A 568 -0.388 -8.061 -10.125 1.00 0.55 H new ATOM 0 HB3 LYS A 568 0.615 -9.483 -9.919 1.00 0.55 H new ATOM 0 HG2 LYS A 568 -1.943 -9.184 -8.344 1.00 1.14 H new ATOM 0 HG3 LYS A 568 -1.984 -9.728 -10.009 1.00 1.14 H new ATOM 0 HD2 LYS A 568 -0.399 -11.577 -9.427 1.00 1.37 H new ATOM 0 HD3 LYS A 568 -0.410 -11.044 -7.757 1.00 1.37 H new ATOM 0 HE2 LYS A 568 -2.766 -11.537 -7.518 1.00 2.17 H new ATOM 0 HE3 LYS A 568 -2.959 -11.774 -9.244 1.00 2.17 H new ATOM 0 HZ1 LYS A 568 -2.861 -13.876 -8.076 1.00 2.71 H new ATOM 0 HZ2 LYS A 568 -1.522 -13.724 -9.109 1.00 2.71 H new ATOM 0 HZ3 LYS A 568 -1.335 -13.494 -7.437 1.00 2.71 H new ATOM 326 N GLU A 569 2.283 -6.472 -7.930 1.00 0.48 N ATOM 327 CA GLU A 569 3.547 -5.809 -8.273 1.00 0.61 C ATOM 328 C GLU A 569 4.710 -6.463 -7.546 1.00 0.54 C ATOM 329 O GLU A 569 4.654 -6.645 -6.340 1.00 0.52 O ATOM 330 CB GLU A 569 3.544 -4.341 -7.838 1.00 0.83 C ATOM 331 CG GLU A 569 2.576 -3.431 -8.561 1.00 1.39 C ATOM 332 CD GLU A 569 2.578 -2.048 -7.940 1.00 2.55 C ATOM 333 OE1 GLU A 569 3.314 -1.173 -8.428 1.00 3.15 O ATOM 334 OE2 GLU A 569 1.885 -1.858 -6.905 1.00 3.34 O ATOM 0 H GLU A 569 1.800 -6.083 -7.120 1.00 0.48 H new ATOM 0 HA GLU A 569 3.653 -5.892 -9.355 1.00 0.61 H new ATOM 0 HB2 GLU A 569 3.321 -4.300 -6.772 1.00 0.83 H new ATOM 0 HB3 GLU A 569 4.550 -3.943 -7.968 1.00 0.83 H new ATOM 0 HG2 GLU A 569 2.850 -3.363 -9.614 1.00 1.39 H new ATOM 0 HG3 GLU A 569 1.572 -3.853 -8.519 1.00 1.39 H new ATOM 341 N THR A 570 5.774 -6.775 -8.252 1.00 0.68 N ATOM 342 CA THR A 570 7.032 -7.086 -7.594 1.00 0.68 C ATOM 343 C THR A 570 7.672 -5.781 -7.102 1.00 0.66 C ATOM 344 O THR A 570 7.978 -4.890 -7.897 1.00 0.82 O ATOM 345 CB THR A 570 7.993 -7.828 -8.544 1.00 0.89 C ATOM 346 OG1 THR A 570 7.347 -8.997 -9.072 1.00 1.01 O ATOM 347 CG2 THR A 570 9.262 -8.243 -7.814 1.00 0.95 C ATOM 0 H THR A 570 5.799 -6.821 -9.271 1.00 0.68 H new ATOM 0 HA THR A 570 6.834 -7.745 -6.748 1.00 0.68 H new ATOM 0 HB THR A 570 8.260 -7.152 -9.357 1.00 0.89 H new ATOM 0 HG1 THR A 570 7.960 -9.465 -9.677 1.00 1.01 H new ATOM 0 HG21 THR A 570 9.925 -8.765 -8.504 1.00 0.95 H new ATOM 0 HG22 THR A 570 9.766 -7.357 -7.427 1.00 0.95 H new ATOM 0 HG23 THR A 570 9.006 -8.905 -6.987 1.00 0.95 H new ATOM 355 N VAL A 571 7.846 -5.658 -5.792 1.00 0.55 N ATOM 356 CA VAL A 571 8.302 -4.409 -5.194 1.00 0.60 C ATOM 357 C VAL A 571 9.789 -4.462 -4.865 1.00 0.70 C ATOM 358 O VAL A 571 10.221 -5.255 -4.034 1.00 0.72 O ATOM 359 CB VAL A 571 7.520 -4.090 -3.899 1.00 0.59 C ATOM 360 CG1 VAL A 571 7.845 -2.690 -3.398 1.00 0.73 C ATOM 361 CG2 VAL A 571 6.024 -4.253 -4.122 1.00 0.63 C ATOM 0 H VAL A 571 7.678 -6.409 -5.122 1.00 0.55 H new ATOM 0 HA VAL A 571 8.122 -3.625 -5.930 1.00 0.60 H new ATOM 0 HB VAL A 571 7.829 -4.800 -3.132 1.00 0.59 H new ATOM 0 HG11 VAL A 571 7.282 -2.490 -2.486 1.00 0.73 H new ATOM 0 HG12 VAL A 571 8.912 -2.617 -3.189 1.00 0.73 H new ATOM 0 HG13 VAL A 571 7.574 -1.959 -4.160 1.00 0.73 H new ATOM 0 HG21 VAL A 571 5.491 -4.024 -3.199 1.00 0.63 H new ATOM 0 HG22 VAL A 571 5.697 -3.572 -4.908 1.00 0.63 H new ATOM 0 HG23 VAL A 571 5.810 -5.280 -4.419 1.00 0.63 H new ATOM 371 N THR A 572 10.556 -3.607 -5.519 1.00 0.95 N ATOM 372 CA THR A 572 11.984 -3.492 -5.269 1.00 1.07 C ATOM 373 C THR A 572 12.287 -2.160 -4.589 1.00 1.19 C ATOM 374 O THR A 572 11.483 -1.228 -4.673 1.00 1.59 O ATOM 375 CB THR A 572 12.785 -3.601 -6.581 1.00 1.52 C ATOM 376 OG1 THR A 572 12.267 -2.675 -7.549 1.00 1.89 O ATOM 377 CG2 THR A 572 12.725 -5.016 -7.142 1.00 1.74 C ATOM 0 H THR A 572 10.208 -2.973 -6.238 1.00 0.95 H new ATOM 0 HA THR A 572 12.283 -4.311 -4.615 1.00 1.07 H new ATOM 0 HB THR A 572 13.826 -3.360 -6.365 1.00 1.52 H new ATOM 0 HG1 THR A 572 12.782 -2.748 -8.380 1.00 1.89 H new ATOM 0 HG21 THR A 572 13.298 -5.065 -8.068 1.00 1.74 H new ATOM 0 HG22 THR A 572 13.146 -5.713 -6.417 1.00 1.74 H new ATOM 0 HG23 THR A 572 11.688 -5.284 -7.343 1.00 1.74 H new ATOM 385 N GLY A 573 13.433 -2.054 -3.933 1.00 1.22 N ATOM 386 CA GLY A 573 13.758 -0.824 -3.254 1.00 1.36 C ATOM 387 C GLY A 573 15.138 -0.333 -3.611 1.00 1.72 C ATOM 388 O GLY A 573 16.003 -1.112 -4.006 1.00 2.20 O ATOM 0 H GLY A 573 14.135 -2.791 -3.861 1.00 1.22 H new ATOM 0 HA2 GLY A 573 13.023 -0.062 -3.512 1.00 1.36 H new ATOM 0 HA3 GLY A 573 13.694 -0.976 -2.177 1.00 1.36 H new ATOM 392 N VAL A 574 15.337 0.967 -3.480 1.00 1.77 N ATOM 393 CA VAL A 574 16.561 1.605 -3.936 1.00 2.23 C ATOM 394 C VAL A 574 17.264 2.285 -2.773 1.00 2.02 C ATOM 395 O VAL A 574 16.622 2.732 -1.825 1.00 1.69 O ATOM 396 CB VAL A 574 16.258 2.654 -5.032 1.00 2.72 C ATOM 397 CG1 VAL A 574 17.537 3.220 -5.632 1.00 3.24 C ATOM 398 CG2 VAL A 574 15.379 2.065 -6.126 1.00 2.97 C ATOM 0 H VAL A 574 14.662 1.605 -3.059 1.00 1.77 H new ATOM 0 HA VAL A 574 17.208 0.833 -4.353 1.00 2.23 H new ATOM 0 HB VAL A 574 15.717 3.471 -4.555 1.00 2.72 H new ATOM 0 HG11 VAL A 574 17.286 3.954 -6.398 1.00 3.24 H new ATOM 0 HG12 VAL A 574 18.125 3.700 -4.849 1.00 3.24 H new ATOM 0 HG13 VAL A 574 18.118 2.413 -6.079 1.00 3.24 H new ATOM 0 HG21 VAL A 574 15.182 2.824 -6.883 1.00 2.97 H new ATOM 0 HG22 VAL A 574 15.889 1.218 -6.586 1.00 2.97 H new ATOM 0 HG23 VAL A 574 14.436 1.730 -5.694 1.00 2.97 H new ATOM 408 N TYR A 575 18.582 2.340 -2.832 1.00 2.33 N ATOM 409 CA TYR A 575 19.345 3.021 -1.807 1.00 2.23 C ATOM 410 C TYR A 575 19.406 4.511 -2.099 1.00 2.39 C ATOM 411 O TYR A 575 19.929 4.926 -3.137 1.00 2.82 O ATOM 412 CB TYR A 575 20.756 2.445 -1.724 1.00 2.60 C ATOM 413 CG TYR A 575 21.625 3.106 -0.684 1.00 2.58 C ATOM 414 CD1 TYR A 575 22.740 3.843 -1.049 1.00 2.96 C ATOM 415 CD2 TYR A 575 21.320 3.003 0.667 1.00 2.65 C ATOM 416 CE1 TYR A 575 23.533 4.455 -0.100 1.00 3.02 C ATOM 417 CE2 TYR A 575 22.106 3.612 1.623 1.00 2.73 C ATOM 418 CZ TYR A 575 23.237 4.310 1.230 1.00 2.73 C ATOM 419 OH TYR A 575 24.001 4.942 2.186 1.00 2.89 O ATOM 0 H TYR A 575 19.142 1.923 -3.575 1.00 2.33 H new ATOM 0 HA TYR A 575 18.849 2.870 -0.848 1.00 2.23 H new ATOM 0 HB2 TYR A 575 20.691 1.379 -1.505 1.00 2.60 H new ATOM 0 HB3 TYR A 575 21.235 2.541 -2.698 1.00 2.60 H new ATOM 0 HD1 TYR A 575 22.993 3.940 -2.094 1.00 2.96 H new ATOM 0 HD2 TYR A 575 20.453 2.437 0.974 1.00 2.65 H new ATOM 0 HE1 TYR A 575 24.384 5.046 -0.404 1.00 3.02 H new ATOM 0 HE2 TYR A 575 21.842 3.546 2.668 1.00 2.73 H new ATOM 0 HH TYR A 575 23.650 4.732 3.077 1.00 2.89 H new ATOM 429 N ASP A 576 18.880 5.309 -1.187 1.00 2.18 N ATOM 430 CA ASP A 576 18.913 6.755 -1.333 1.00 2.47 C ATOM 431 C ASP A 576 20.113 7.319 -0.592 1.00 2.58 C ATOM 432 O ASP A 576 20.188 7.231 0.631 1.00 2.48 O ATOM 433 CB ASP A 576 17.627 7.401 -0.818 1.00 2.55 C ATOM 434 CG ASP A 576 17.685 8.915 -0.888 1.00 2.97 C ATOM 435 OD1 ASP A 576 17.901 9.558 0.157 1.00 3.34 O ATOM 436 OD2 ASP A 576 17.503 9.466 -1.989 1.00 3.31 O ATOM 0 H ASP A 576 18.424 4.980 -0.336 1.00 2.18 H new ATOM 0 HA ASP A 576 18.998 6.985 -2.395 1.00 2.47 H new ATOM 0 HB2 ASP A 576 16.781 7.043 -1.405 1.00 2.55 H new ATOM 0 HB3 ASP A 576 17.453 7.092 0.213 1.00 2.55 H new ATOM 441 N GLU A 577 21.049 7.882 -1.341 1.00 3.04 N ATOM 442 CA GLU A 577 22.309 8.357 -0.784 1.00 3.38 C ATOM 443 C GLU A 577 22.121 9.583 0.108 1.00 3.38 C ATOM 444 O GLU A 577 22.948 9.858 0.974 1.00 3.60 O ATOM 445 CB GLU A 577 23.285 8.677 -1.913 1.00 4.06 C ATOM 446 CG GLU A 577 23.490 7.522 -2.882 1.00 4.31 C ATOM 447 CD GLU A 577 24.617 7.769 -3.856 1.00 5.14 C ATOM 448 OE1 GLU A 577 24.379 8.444 -4.876 1.00 5.59 O ATOM 449 OE2 GLU A 577 25.746 7.299 -3.609 1.00 5.47 O ATOM 0 H GLU A 577 20.959 8.023 -2.347 1.00 3.04 H new ATOM 0 HA GLU A 577 22.713 7.560 -0.159 1.00 3.38 H new ATOM 0 HB2 GLU A 577 22.919 9.543 -2.464 1.00 4.06 H new ATOM 0 HB3 GLU A 577 24.247 8.956 -1.483 1.00 4.06 H new ATOM 0 HG2 GLU A 577 23.696 6.612 -2.318 1.00 4.31 H new ATOM 0 HG3 GLU A 577 22.567 7.351 -3.437 1.00 4.31 H new ATOM 456 N GLU A 578 21.038 10.319 -0.103 1.00 3.37 N ATOM 457 CA GLU A 578 20.797 11.540 0.654 1.00 3.52 C ATOM 458 C GLU A 578 20.350 11.215 2.079 1.00 3.20 C ATOM 459 O GLU A 578 20.775 11.860 3.041 1.00 3.42 O ATOM 460 CB GLU A 578 19.754 12.408 -0.051 1.00 3.97 C ATOM 461 CG GLU A 578 20.124 12.756 -1.487 1.00 4.38 C ATOM 462 CD GLU A 578 19.202 13.787 -2.102 1.00 4.75 C ATOM 463 OE1 GLU A 578 18.086 13.412 -2.525 1.00 5.11 O ATOM 464 OE2 GLU A 578 19.581 14.974 -2.161 1.00 5.00 O ATOM 0 H GLU A 578 20.316 10.094 -0.788 1.00 3.37 H new ATOM 0 HA GLU A 578 21.732 12.098 0.710 1.00 3.52 H new ATOM 0 HB2 GLU A 578 18.797 11.887 -0.047 1.00 3.97 H new ATOM 0 HB3 GLU A 578 19.618 13.330 0.514 1.00 3.97 H new ATOM 0 HG2 GLU A 578 21.147 13.131 -1.512 1.00 4.38 H new ATOM 0 HG3 GLU A 578 20.102 11.850 -2.092 1.00 4.38 H new ATOM 471 N SER A 579 19.488 10.218 2.209 1.00 2.95 N ATOM 472 CA SER A 579 19.043 9.760 3.516 1.00 2.96 C ATOM 473 C SER A 579 20.008 8.724 4.089 1.00 2.69 C ATOM 474 O SER A 579 20.124 8.573 5.305 1.00 3.05 O ATOM 475 CB SER A 579 17.627 9.187 3.424 1.00 3.28 C ATOM 476 OG SER A 579 17.569 8.130 2.483 1.00 3.06 O ATOM 0 H SER A 579 19.082 9.710 1.423 1.00 2.95 H new ATOM 0 HA SER A 579 19.029 10.615 4.192 1.00 2.96 H new ATOM 0 HB2 SER A 579 17.313 8.825 4.403 1.00 3.28 H new ATOM 0 HB3 SER A 579 16.930 9.974 3.136 1.00 3.28 H new ATOM 0 HG SER A 579 17.562 8.500 1.576 1.00 3.06 H new ATOM 482 N GLY A 580 20.716 8.038 3.200 1.00 2.44 N ATOM 483 CA GLY A 580 21.684 7.039 3.612 1.00 2.53 C ATOM 484 C GLY A 580 21.039 5.716 3.967 1.00 2.23 C ATOM 485 O GLY A 580 21.673 4.858 4.580 1.00 2.60 O ATOM 0 H GLY A 580 20.635 8.158 2.190 1.00 2.44 H new ATOM 0 HA2 GLY A 580 22.405 6.884 2.809 1.00 2.53 H new ATOM 0 HA3 GLY A 580 22.240 7.410 4.473 1.00 2.53 H new ATOM 489 N GLU A 581 19.792 5.540 3.555 1.00 1.75 N ATOM 490 CA GLU A 581 19.040 4.329 3.854 1.00 1.60 C ATOM 491 C GLU A 581 18.398 3.777 2.588 1.00 1.23 C ATOM 492 O GLU A 581 18.266 4.484 1.585 1.00 1.22 O ATOM 493 CB GLU A 581 17.960 4.617 4.901 1.00 1.80 C ATOM 494 CG GLU A 581 18.503 4.845 6.305 1.00 2.30 C ATOM 495 CD GLU A 581 19.076 3.584 6.928 1.00 2.67 C ATOM 496 OE1 GLU A 581 18.327 2.856 7.608 1.00 3.19 O ATOM 497 OE2 GLU A 581 20.280 3.315 6.750 1.00 2.99 O ATOM 0 H GLU A 581 19.275 6.228 3.007 1.00 1.75 H new ATOM 0 HA GLU A 581 19.730 3.586 4.253 1.00 1.60 H new ATOM 0 HB2 GLU A 581 17.396 5.498 4.593 1.00 1.80 H new ATOM 0 HB3 GLU A 581 17.260 3.782 4.925 1.00 1.80 H new ATOM 0 HG2 GLU A 581 19.277 5.611 6.270 1.00 2.30 H new ATOM 0 HG3 GLU A 581 17.704 5.228 6.940 1.00 2.30 H new ATOM 504 N TRP A 582 18.023 2.507 2.631 1.00 1.16 N ATOM 505 CA TRP A 582 17.302 1.878 1.531 1.00 0.93 C ATOM 506 C TRP A 582 15.825 2.194 1.652 1.00 0.75 C ATOM 507 O TRP A 582 15.254 2.082 2.736 1.00 0.89 O ATOM 508 CB TRP A 582 17.502 0.363 1.544 1.00 1.06 C ATOM 509 CG TRP A 582 18.905 -0.061 1.252 1.00 1.34 C ATOM 510 CD1 TRP A 582 19.955 -0.079 2.122 1.00 1.59 C ATOM 511 CD2 TRP A 582 19.408 -0.538 0.005 1.00 1.55 C ATOM 512 NE1 TRP A 582 21.085 -0.524 1.485 1.00 1.86 N ATOM 513 CE2 TRP A 582 20.774 -0.816 0.183 1.00 1.87 C ATOM 514 CE3 TRP A 582 18.831 -0.755 -1.247 1.00 1.62 C ATOM 515 CZ2 TRP A 582 21.577 -1.295 -0.849 1.00 2.21 C ATOM 516 CZ3 TRP A 582 19.623 -1.230 -2.272 1.00 2.03 C ATOM 517 CH2 TRP A 582 20.987 -1.497 -2.068 1.00 2.30 C ATOM 0 H TRP A 582 18.207 1.888 3.420 1.00 1.16 H new ATOM 0 HA TRP A 582 17.691 2.270 0.591 1.00 0.93 H new ATOM 0 HB2 TRP A 582 17.211 -0.025 2.520 1.00 1.06 H new ATOM 0 HB3 TRP A 582 16.835 -0.089 0.810 1.00 1.06 H new ATOM 0 HD1 TRP A 582 19.904 0.214 3.160 1.00 1.59 H new ATOM 0 HE1 TRP A 582 22.007 -0.622 1.911 1.00 1.86 H new ATOM 0 HE3 TRP A 582 17.782 -0.555 -1.411 1.00 1.62 H new ATOM 0 HZ2 TRP A 582 22.626 -1.500 -0.694 1.00 2.21 H new ATOM 0 HZ3 TRP A 582 19.188 -1.399 -3.246 1.00 2.03 H new ATOM 0 HH2 TRP A 582 21.582 -1.869 -2.889 1.00 2.30 H new ATOM 528 N VAL A 583 15.204 2.572 0.550 1.00 0.62 N ATOM 529 CA VAL A 583 13.836 3.066 0.600 1.00 0.59 C ATOM 530 C VAL A 583 12.827 2.142 -0.092 1.00 0.48 C ATOM 531 O VAL A 583 13.061 1.644 -1.197 1.00 0.59 O ATOM 532 CB VAL A 583 13.732 4.468 -0.045 1.00 0.84 C ATOM 533 CG1 VAL A 583 14.712 5.443 0.596 1.00 1.11 C ATOM 534 CG2 VAL A 583 13.972 4.392 -1.544 1.00 0.98 C ATOM 0 H VAL A 583 15.617 2.548 -0.382 1.00 0.62 H new ATOM 0 HA VAL A 583 13.584 3.108 1.660 1.00 0.59 H new ATOM 0 HB VAL A 583 12.721 4.837 0.128 1.00 0.84 H new ATOM 0 HG11 VAL A 583 14.616 6.420 0.122 1.00 1.11 H new ATOM 0 HG12 VAL A 583 14.493 5.533 1.660 1.00 1.11 H new ATOM 0 HG13 VAL A 583 15.730 5.075 0.465 1.00 1.11 H new ATOM 0 HG21 VAL A 583 13.894 5.390 -1.976 1.00 0.98 H new ATOM 0 HG22 VAL A 583 14.968 3.992 -1.733 1.00 0.98 H new ATOM 0 HG23 VAL A 583 13.226 3.740 -1.999 1.00 0.98 H new ATOM 544 N TRP A 584 11.718 1.901 0.593 1.00 0.50 N ATOM 545 CA TRP A 584 10.509 1.399 -0.043 1.00 0.57 C ATOM 546 C TRP A 584 9.483 2.527 -0.068 1.00 0.52 C ATOM 547 O TRP A 584 8.845 2.821 0.944 1.00 0.64 O ATOM 548 CB TRP A 584 9.936 0.188 0.707 1.00 0.78 C ATOM 549 CG TRP A 584 10.657 -1.099 0.435 1.00 0.84 C ATOM 550 CD1 TRP A 584 11.611 -1.324 -0.510 1.00 0.62 C ATOM 551 CD2 TRP A 584 10.458 -2.350 1.107 1.00 1.31 C ATOM 552 NE1 TRP A 584 12.025 -2.629 -0.467 1.00 0.74 N ATOM 553 CE2 TRP A 584 11.333 -3.283 0.519 1.00 1.20 C ATOM 554 CE3 TRP A 584 9.632 -2.766 2.151 1.00 1.87 C ATOM 555 CZ2 TRP A 584 11.397 -4.610 0.941 1.00 1.60 C ATOM 556 CZ3 TRP A 584 9.696 -4.080 2.571 1.00 2.29 C ATOM 557 CH2 TRP A 584 10.574 -4.988 1.967 1.00 2.14 C ATOM 0 H TRP A 584 11.631 2.047 1.599 1.00 0.50 H new ATOM 0 HA TRP A 584 10.748 1.070 -1.054 1.00 0.57 H new ATOM 0 HB2 TRP A 584 9.967 0.390 1.778 1.00 0.78 H new ATOM 0 HB3 TRP A 584 8.887 0.069 0.435 1.00 0.78 H new ATOM 0 HD1 TRP A 584 11.988 -0.580 -1.196 1.00 0.62 H new ATOM 0 HE1 TRP A 584 12.733 -3.046 -1.071 1.00 0.74 H new ATOM 0 HE3 TRP A 584 8.953 -2.072 2.623 1.00 1.87 H new ATOM 0 HZ2 TRP A 584 12.071 -5.314 0.476 1.00 1.60 H new ATOM 0 HZ3 TRP A 584 9.059 -4.412 3.378 1.00 2.29 H new ATOM 0 HH2 TRP A 584 10.602 -6.009 2.318 1.00 2.14 H new ATOM 568 N LYS A 585 9.336 3.166 -1.222 1.00 0.51 N ATOM 569 CA LYS A 585 8.476 4.341 -1.336 1.00 0.51 C ATOM 570 C LYS A 585 7.004 3.946 -1.369 1.00 0.45 C ATOM 571 O LYS A 585 6.646 2.897 -1.909 1.00 0.57 O ATOM 572 CB LYS A 585 8.825 5.172 -2.582 1.00 0.73 C ATOM 573 CG LYS A 585 8.298 4.604 -3.899 1.00 1.56 C ATOM 574 CD LYS A 585 9.041 3.344 -4.330 1.00 2.54 C ATOM 575 CE LYS A 585 10.489 3.640 -4.689 1.00 3.48 C ATOM 576 NZ LYS A 585 10.590 4.574 -5.840 1.00 3.95 N ATOM 0 H LYS A 585 9.798 2.893 -2.089 1.00 0.51 H new ATOM 0 HA LYS A 585 8.652 4.954 -0.452 1.00 0.51 H new ATOM 0 HB2 LYS A 585 8.429 6.179 -2.452 1.00 0.73 H new ATOM 0 HB3 LYS A 585 9.909 5.262 -2.649 1.00 0.73 H new ATOM 0 HG2 LYS A 585 7.237 4.378 -3.795 1.00 1.56 H new ATOM 0 HG3 LYS A 585 8.388 5.360 -4.679 1.00 1.56 H new ATOM 0 HD2 LYS A 585 9.008 2.609 -3.526 1.00 2.54 H new ATOM 0 HD3 LYS A 585 8.537 2.900 -5.188 1.00 2.54 H new ATOM 0 HE2 LYS A 585 10.997 4.070 -3.826 1.00 3.48 H new ATOM 0 HE3 LYS A 585 11.002 2.709 -4.930 1.00 3.48 H new ATOM 0 HZ1 LYS A 585 11.554 4.544 -6.228 1.00 3.95 H new ATOM 0 HZ2 LYS A 585 9.912 4.292 -6.576 1.00 3.95 H new ATOM 0 HZ3 LYS A 585 10.375 5.541 -5.523 1.00 3.95 H new ATOM 590 N ASN A 586 6.165 4.797 -0.781 1.00 0.48 N ATOM 591 CA ASN A 586 4.720 4.572 -0.714 1.00 0.51 C ATOM 592 C ASN A 586 4.426 3.163 -0.225 1.00 0.39 C ATOM 593 O ASN A 586 3.661 2.425 -0.844 1.00 0.46 O ATOM 594 CB ASN A 586 4.049 4.806 -2.076 1.00 0.68 C ATOM 595 CG ASN A 586 4.439 6.131 -2.699 1.00 0.92 C ATOM 596 OD1 ASN A 586 4.705 7.108 -1.999 1.00 1.43 O ATOM 597 ND2 ASN A 586 4.472 6.170 -4.021 1.00 1.29 N ATOM 0 H ASN A 586 6.467 5.664 -0.336 1.00 0.48 H new ATOM 0 HA ASN A 586 4.307 5.291 -0.007 1.00 0.51 H new ATOM 0 HB2 ASN A 586 4.320 3.997 -2.754 1.00 0.68 H new ATOM 0 HB3 ASN A 586 2.966 4.771 -1.954 1.00 0.68 H new ATOM 0 HD21 ASN A 586 4.726 7.034 -4.500 1.00 1.29 H new ATOM 0 HD22 ASN A 586 4.244 5.336 -4.562 1.00 1.29 H new ATOM 604 N THR A 587 5.053 2.798 0.875 1.00 0.33 N ATOM 605 CA THR A 587 4.898 1.471 1.443 1.00 0.32 C ATOM 606 C THR A 587 4.502 1.577 2.915 1.00 0.30 C ATOM 607 O THR A 587 4.960 2.474 3.617 1.00 0.40 O ATOM 608 CB THR A 587 6.206 0.660 1.304 1.00 0.48 C ATOM 609 OG1 THR A 587 6.614 0.635 -0.072 1.00 0.65 O ATOM 610 CG2 THR A 587 6.031 -0.765 1.805 1.00 0.56 C ATOM 0 H THR A 587 5.681 3.408 1.399 1.00 0.33 H new ATOM 0 HA THR A 587 4.111 0.951 0.896 1.00 0.32 H new ATOM 0 HB THR A 587 6.970 1.145 1.912 1.00 0.48 H new ATOM 0 HG1 THR A 587 6.585 1.543 -0.438 1.00 0.65 H new ATOM 0 HG21 THR A 587 6.970 -1.308 1.693 1.00 0.56 H new ATOM 0 HG22 THR A 587 5.745 -0.748 2.857 1.00 0.56 H new ATOM 0 HG23 THR A 587 5.253 -1.262 1.225 1.00 0.56 H new ATOM 618 N ILE A 588 3.637 0.680 3.365 1.00 0.29 N ATOM 619 CA ILE A 588 3.186 0.668 4.751 1.00 0.30 C ATOM 620 C ILE A 588 3.108 -0.772 5.248 1.00 0.29 C ATOM 621 O ILE A 588 2.850 -1.686 4.466 1.00 0.32 O ATOM 622 CB ILE A 588 1.804 1.359 4.897 1.00 0.34 C ATOM 623 CG1 ILE A 588 1.393 1.451 6.372 1.00 0.65 C ATOM 624 CG2 ILE A 588 0.745 0.619 4.091 1.00 0.71 C ATOM 625 CD1 ILE A 588 0.072 2.153 6.601 1.00 0.70 C ATOM 0 H ILE A 588 3.230 -0.055 2.786 1.00 0.29 H new ATOM 0 HA ILE A 588 3.904 1.225 5.354 1.00 0.30 H new ATOM 0 HB ILE A 588 1.889 2.372 4.504 1.00 0.34 H new ATOM 0 HG12 ILE A 588 1.334 0.444 6.785 1.00 0.65 H new ATOM 0 HG13 ILE A 588 2.172 1.977 6.923 1.00 0.65 H new ATOM 0 HG21 ILE A 588 -0.216 1.120 4.207 1.00 0.71 H new ATOM 0 HG22 ILE A 588 1.027 0.614 3.038 1.00 0.71 H new ATOM 0 HG23 ILE A 588 0.665 -0.407 4.450 1.00 0.71 H new ATOM 0 HD11 ILE A 588 -0.147 2.177 7.668 1.00 0.70 H new ATOM 0 HD12 ILE A 588 0.131 3.173 6.220 1.00 0.70 H new ATOM 0 HD13 ILE A 588 -0.721 1.616 6.080 1.00 0.70 H new ATOM 637 N GLU A 589 3.366 -0.973 6.530 1.00 0.32 N ATOM 638 CA GLU A 589 3.294 -2.302 7.118 1.00 0.31 C ATOM 639 C GLU A 589 2.005 -2.443 7.919 1.00 0.34 C ATOM 640 O GLU A 589 1.734 -1.661 8.834 1.00 0.45 O ATOM 641 CB GLU A 589 4.527 -2.568 7.998 1.00 0.42 C ATOM 642 CG GLU A 589 4.579 -3.966 8.617 1.00 0.48 C ATOM 643 CD GLU A 589 3.822 -4.051 9.931 1.00 0.79 C ATOM 644 OE1 GLU A 589 2.719 -4.635 9.941 1.00 1.35 O ATOM 645 OE2 GLU A 589 4.324 -3.539 10.948 1.00 1.25 O ATOM 0 H GLU A 589 3.627 -0.234 7.183 1.00 0.32 H new ATOM 0 HA GLU A 589 3.288 -3.046 6.321 1.00 0.31 H new ATOM 0 HB2 GLU A 589 5.424 -2.417 7.398 1.00 0.42 H new ATOM 0 HB3 GLU A 589 4.551 -1.829 8.799 1.00 0.42 H new ATOM 0 HG2 GLU A 589 4.161 -4.686 7.914 1.00 0.48 H new ATOM 0 HG3 GLU A 589 5.619 -4.248 8.782 1.00 0.48 H new ATOM 652 N VAL A 590 1.205 -3.426 7.543 1.00 0.33 N ATOM 653 CA VAL A 590 -0.044 -3.713 8.214 1.00 0.43 C ATOM 654 C VAL A 590 -0.155 -5.212 8.441 1.00 0.43 C ATOM 655 O VAL A 590 0.079 -5.992 7.519 1.00 0.44 O ATOM 656 CB VAL A 590 -1.257 -3.230 7.388 1.00 0.55 C ATOM 657 CG1 VAL A 590 -2.564 -3.542 8.102 1.00 0.65 C ATOM 658 CG2 VAL A 590 -1.145 -1.743 7.089 1.00 0.64 C ATOM 0 H VAL A 590 1.407 -4.048 6.760 1.00 0.33 H new ATOM 0 HA VAL A 590 -0.050 -3.181 9.165 1.00 0.43 H new ATOM 0 HB VAL A 590 -1.257 -3.770 6.441 1.00 0.55 H new ATOM 0 HG11 VAL A 590 -3.401 -3.191 7.498 1.00 0.65 H new ATOM 0 HG12 VAL A 590 -2.650 -4.618 8.250 1.00 0.65 H new ATOM 0 HG13 VAL A 590 -2.579 -3.040 9.069 1.00 0.65 H new ATOM 0 HG21 VAL A 590 -2.009 -1.423 6.507 1.00 0.64 H new ATOM 0 HG22 VAL A 590 -1.111 -1.185 8.025 1.00 0.64 H new ATOM 0 HG23 VAL A 590 -0.234 -1.554 6.521 1.00 0.64 H new ATOM 668 N ASN A 591 -0.484 -5.602 9.670 1.00 0.51 N ATOM 669 CA ASN A 591 -0.655 -7.012 10.033 1.00 0.58 C ATOM 670 C ASN A 591 0.637 -7.801 9.776 1.00 0.52 C ATOM 671 O ASN A 591 0.609 -8.986 9.433 1.00 0.60 O ATOM 672 CB ASN A 591 -1.838 -7.612 9.248 1.00 0.69 C ATOM 673 CG ASN A 591 -2.237 -9.011 9.706 1.00 1.16 C ATOM 674 OD1 ASN A 591 -2.110 -9.288 10.996 1.00 2.03 O flip ATOM 675 ND2 ASN A 591 -2.683 -9.832 8.903 1.00 1.55 N flip ATOM 0 H ASN A 591 -0.640 -4.954 10.442 1.00 0.51 H new ATOM 0 HA ASN A 591 -0.875 -7.080 11.098 1.00 0.58 H new ATOM 0 HB2 ASN A 591 -2.698 -6.950 9.344 1.00 0.69 H new ATOM 0 HB3 ASN A 591 -1.579 -7.647 8.190 1.00 0.69 H new ATOM 0 HD21 ASN A 591 -2.768 -9.587 7.917 1.00 1.55 H new ATOM 0 HD22 ASN A 591 -2.968 -10.757 9.225 1.00 1.55 H new ATOM 682 N GLY A 592 1.775 -7.139 9.958 1.00 0.49 N ATOM 683 CA GLY A 592 3.056 -7.795 9.779 1.00 0.54 C ATOM 684 C GLY A 592 3.423 -7.960 8.320 1.00 0.51 C ATOM 685 O GLY A 592 4.358 -8.688 7.986 1.00 0.62 O ATOM 0 H GLY A 592 1.832 -6.157 10.227 1.00 0.49 H new ATOM 0 HA2 GLY A 592 3.831 -7.216 10.282 1.00 0.54 H new ATOM 0 HA3 GLY A 592 3.029 -8.774 10.257 1.00 0.54 H new ATOM 689 N LYS A 593 2.687 -7.292 7.446 1.00 0.42 N ATOM 690 CA LYS A 593 2.916 -7.403 6.020 1.00 0.46 C ATOM 691 C LYS A 593 3.102 -6.031 5.403 1.00 0.36 C ATOM 692 O LYS A 593 2.410 -5.081 5.762 1.00 0.33 O ATOM 693 CB LYS A 593 1.740 -8.111 5.344 1.00 0.61 C ATOM 694 CG LYS A 593 1.450 -9.493 5.900 1.00 0.82 C ATOM 695 CD LYS A 593 2.592 -10.457 5.629 1.00 1.48 C ATOM 696 CE LYS A 593 2.367 -11.789 6.321 1.00 2.13 C ATOM 697 NZ LYS A 593 1.132 -12.470 5.853 1.00 2.78 N ATOM 0 H LYS A 593 1.924 -6.666 7.704 1.00 0.42 H new ATOM 0 HA LYS A 593 3.823 -7.988 5.867 1.00 0.46 H new ATOM 0 HB2 LYS A 593 0.848 -7.493 5.450 1.00 0.61 H new ATOM 0 HB3 LYS A 593 1.945 -8.195 4.277 1.00 0.61 H new ATOM 0 HG2 LYS A 593 1.278 -9.425 6.974 1.00 0.82 H new ATOM 0 HG3 LYS A 593 0.533 -9.880 5.455 1.00 0.82 H new ATOM 0 HD2 LYS A 593 2.690 -10.615 4.555 1.00 1.48 H new ATOM 0 HD3 LYS A 593 3.529 -10.020 5.974 1.00 1.48 H new ATOM 0 HE2 LYS A 593 3.225 -12.437 6.143 1.00 2.13 H new ATOM 0 HE3 LYS A 593 2.305 -11.630 7.398 1.00 2.13 H new ATOM 0 HZ1 LYS A 593 1.076 -13.417 6.278 1.00 2.78 H new ATOM 0 HZ2 LYS A 593 0.300 -11.914 6.136 1.00 2.78 H new ATOM 0 HZ3 LYS A 593 1.155 -12.556 4.817 1.00 2.78 H new ATOM 711 N TYR A 594 4.037 -5.933 4.482 1.00 0.43 N ATOM 712 CA TYR A 594 4.275 -4.686 3.785 1.00 0.40 C ATOM 713 C TYR A 594 3.414 -4.609 2.534 1.00 0.39 C ATOM 714 O TYR A 594 3.337 -5.565 1.760 1.00 0.48 O ATOM 715 CB TYR A 594 5.753 -4.543 3.421 1.00 0.53 C ATOM 716 CG TYR A 594 6.654 -4.365 4.621 1.00 0.63 C ATOM 717 CD1 TYR A 594 6.922 -3.099 5.125 1.00 1.35 C ATOM 718 CD2 TYR A 594 7.237 -5.455 5.250 1.00 1.37 C ATOM 719 CE1 TYR A 594 7.744 -2.926 6.223 1.00 1.44 C ATOM 720 CE2 TYR A 594 8.059 -5.293 6.349 1.00 1.45 C ATOM 721 CZ TYR A 594 8.311 -4.027 6.830 1.00 0.92 C ATOM 722 OH TYR A 594 9.132 -3.861 7.924 1.00 1.09 O ATOM 0 H TYR A 594 4.645 -6.701 4.198 1.00 0.43 H new ATOM 0 HA TYR A 594 4.004 -3.865 4.449 1.00 0.40 H new ATOM 0 HB2 TYR A 594 6.070 -5.426 2.866 1.00 0.53 H new ATOM 0 HB3 TYR A 594 5.874 -3.688 2.755 1.00 0.53 H new ATOM 0 HD1 TYR A 594 6.481 -2.235 4.651 1.00 1.35 H new ATOM 0 HD2 TYR A 594 7.045 -6.449 4.874 1.00 1.37 H new ATOM 0 HE1 TYR A 594 7.941 -1.935 6.603 1.00 1.44 H new ATOM 0 HE2 TYR A 594 8.501 -6.154 6.828 1.00 1.45 H new ATOM 0 HH TYR A 594 9.448 -4.736 8.232 1.00 1.09 H new ATOM 732 N PHE A 595 2.752 -3.481 2.362 1.00 0.34 N ATOM 733 CA PHE A 595 1.966 -3.216 1.171 1.00 0.36 C ATOM 734 C PHE A 595 2.259 -1.813 0.693 1.00 0.34 C ATOM 735 O PHE A 595 2.667 -0.962 1.482 1.00 0.37 O ATOM 736 CB PHE A 595 0.457 -3.320 1.454 1.00 0.42 C ATOM 737 CG PHE A 595 0.000 -4.630 2.029 1.00 0.44 C ATOM 738 CD1 PHE A 595 -0.290 -5.707 1.208 1.00 1.30 C ATOM 739 CD2 PHE A 595 -0.154 -4.772 3.398 1.00 1.25 C ATOM 740 CE1 PHE A 595 -0.721 -6.905 1.742 1.00 1.32 C ATOM 741 CE2 PHE A 595 -0.582 -5.967 3.937 1.00 1.31 C ATOM 742 CZ PHE A 595 -0.868 -7.035 3.106 1.00 0.62 C ATOM 0 H PHE A 595 2.744 -2.722 3.044 1.00 0.34 H new ATOM 0 HA PHE A 595 2.234 -3.958 0.419 1.00 0.36 H new ATOM 0 HB2 PHE A 595 0.178 -2.523 2.143 1.00 0.42 H new ATOM 0 HB3 PHE A 595 -0.083 -3.142 0.524 1.00 0.42 H new ATOM 0 HD1 PHE A 595 -0.178 -5.609 0.138 1.00 1.30 H new ATOM 0 HD2 PHE A 595 0.063 -3.939 4.050 1.00 1.25 H new ATOM 0 HE1 PHE A 595 -0.943 -7.739 1.092 1.00 1.32 H new ATOM 0 HE2 PHE A 595 -0.694 -6.069 5.006 1.00 1.31 H new ATOM 0 HZ PHE A 595 -1.206 -7.971 3.526 1.00 0.62 H new ATOM 752 N HIS A 596 2.070 -1.567 -0.595 1.00 0.35 N ATOM 753 CA HIS A 596 2.113 -0.203 -1.086 1.00 0.33 C ATOM 754 C HIS A 596 0.993 0.583 -0.422 1.00 0.31 C ATOM 755 O HIS A 596 -0.166 0.170 -0.459 1.00 0.38 O ATOM 756 CB HIS A 596 1.946 -0.142 -2.612 1.00 0.39 C ATOM 757 CG HIS A 596 3.140 -0.597 -3.388 1.00 0.38 C ATOM 758 ND1 HIS A 596 3.003 -1.342 -4.537 1.00 0.43 N ATOM 759 CD2 HIS A 596 4.454 -0.352 -3.170 1.00 0.50 C ATOM 760 CE1 HIS A 596 4.234 -1.530 -4.987 1.00 0.53 C ATOM 761 NE2 HIS A 596 5.140 -0.947 -4.192 1.00 0.59 N ATOM 0 H HIS A 596 1.889 -2.278 -1.303 1.00 0.35 H new ATOM 0 HA HIS A 596 3.086 0.224 -0.843 1.00 0.33 H new ATOM 0 HB2 HIS A 596 1.090 -0.755 -2.895 1.00 0.39 H new ATOM 0 HB3 HIS A 596 1.713 0.884 -2.898 1.00 0.39 H new ATOM 0 HD2 HIS A 596 4.878 0.206 -2.348 1.00 0.50 H new ATOM 0 HE1 HIS A 596 4.477 -2.084 -5.882 1.00 0.53 H new ATOM 0 HE2 HIS A 596 6.151 -0.947 -4.324 1.00 0.59 H new ATOM 769 N SER A 597 1.350 1.716 0.159 1.00 0.30 N ATOM 770 CA SER A 597 0.408 2.554 0.887 1.00 0.32 C ATOM 771 C SER A 597 -0.664 3.070 -0.061 1.00 0.33 C ATOM 772 O SER A 597 -1.803 3.288 0.333 1.00 0.42 O ATOM 773 CB SER A 597 1.153 3.714 1.561 1.00 0.38 C ATOM 774 OG SER A 597 0.291 4.495 2.369 1.00 1.13 O ATOM 0 H SER A 597 2.302 2.082 0.140 1.00 0.30 H new ATOM 0 HA SER A 597 -0.078 1.964 1.664 1.00 0.32 H new ATOM 0 HB2 SER A 597 1.964 3.318 2.172 1.00 0.38 H new ATOM 0 HB3 SER A 597 1.607 4.346 0.798 1.00 0.38 H new ATOM 0 HG SER A 597 0.801 5.223 2.783 1.00 1.13 H new ATOM 780 N THR A 598 -0.285 3.238 -1.323 1.00 0.31 N ATOM 781 CA THR A 598 -1.222 3.637 -2.355 1.00 0.36 C ATOM 782 C THR A 598 -2.253 2.527 -2.614 1.00 0.38 C ATOM 783 O THR A 598 -3.447 2.789 -2.774 1.00 0.47 O ATOM 784 CB THR A 598 -0.483 4.003 -3.667 1.00 0.45 C ATOM 785 OG1 THR A 598 -1.409 4.161 -4.747 1.00 1.40 O ATOM 786 CG2 THR A 598 0.557 2.951 -4.038 1.00 1.33 C ATOM 0 H THR A 598 0.671 3.102 -1.653 1.00 0.31 H new ATOM 0 HA THR A 598 -1.749 4.523 -2.002 1.00 0.36 H new ATOM 0 HB THR A 598 0.029 4.949 -3.492 1.00 0.45 H new ATOM 0 HG1 THR A 598 -0.921 4.393 -5.565 1.00 1.40 H new ATOM 0 HG21 THR A 598 1.055 3.242 -4.963 1.00 1.33 H new ATOM 0 HG22 THR A 598 1.294 2.871 -3.239 1.00 1.33 H new ATOM 0 HG23 THR A 598 0.066 1.988 -4.177 1.00 1.33 H new ATOM 794 N CYS A 599 -1.776 1.286 -2.640 1.00 0.40 N ATOM 795 CA CYS A 599 -2.622 0.132 -2.925 1.00 0.52 C ATOM 796 C CYS A 599 -3.493 -0.234 -1.728 1.00 0.59 C ATOM 797 O CYS A 599 -4.609 -0.714 -1.892 1.00 0.81 O ATOM 798 CB CYS A 599 -1.760 -1.069 -3.313 1.00 0.65 C ATOM 799 SG CYS A 599 -0.701 -0.781 -4.770 1.00 0.80 S ATOM 0 H CYS A 599 -0.798 1.053 -2.465 1.00 0.40 H new ATOM 0 HA CYS A 599 -3.276 0.400 -3.755 1.00 0.52 H new ATOM 0 HB2 CYS A 599 -1.130 -1.340 -2.466 1.00 0.65 H new ATOM 0 HB3 CYS A 599 -2.410 -1.921 -3.512 1.00 0.65 H new ATOM 804 N TYR A 600 -2.970 0.008 -0.530 1.00 0.72 N ATOM 805 CA TYR A 600 -3.618 -0.411 0.717 1.00 0.76 C ATOM 806 C TYR A 600 -5.034 0.152 0.846 1.00 0.92 C ATOM 807 O TYR A 600 -5.920 -0.489 1.417 1.00 1.32 O ATOM 808 CB TYR A 600 -2.765 0.020 1.918 1.00 1.23 C ATOM 809 CG TYR A 600 -3.434 -0.188 3.256 1.00 1.21 C ATOM 810 CD1 TYR A 600 -3.917 0.892 3.978 1.00 1.54 C ATOM 811 CD2 TYR A 600 -3.588 -1.460 3.792 1.00 1.81 C ATOM 812 CE1 TYR A 600 -4.532 0.716 5.200 1.00 1.58 C ATOM 813 CE2 TYR A 600 -4.202 -1.648 5.015 1.00 1.88 C ATOM 814 CZ TYR A 600 -4.673 -0.556 5.713 1.00 1.34 C ATOM 815 OH TYR A 600 -5.286 -0.735 6.932 1.00 1.50 O ATOM 0 H TYR A 600 -2.087 0.499 -0.392 1.00 0.72 H new ATOM 0 HA TYR A 600 -3.701 -1.498 0.698 1.00 0.76 H new ATOM 0 HB2 TYR A 600 -1.828 -0.536 1.902 1.00 1.23 H new ATOM 0 HB3 TYR A 600 -2.512 1.075 1.810 1.00 1.23 H new ATOM 0 HD1 TYR A 600 -3.810 1.889 3.577 1.00 1.54 H new ATOM 0 HD2 TYR A 600 -3.222 -2.316 3.244 1.00 1.81 H new ATOM 0 HE1 TYR A 600 -4.901 1.569 5.751 1.00 1.58 H new ATOM 0 HE2 TYR A 600 -4.312 -2.643 5.421 1.00 1.88 H new ATOM 0 HH TYR A 600 -5.307 -1.690 7.151 1.00 1.50 H new ATOM 825 N HIS A 601 -5.240 1.349 0.315 1.00 1.32 N ATOM 826 CA HIS A 601 -6.495 2.072 0.485 1.00 2.05 C ATOM 827 C HIS A 601 -7.704 1.292 -0.038 1.00 2.31 C ATOM 828 O HIS A 601 -8.813 1.483 0.453 1.00 2.87 O ATOM 829 CB HIS A 601 -6.407 3.444 -0.189 1.00 2.65 C ATOM 830 CG HIS A 601 -5.399 4.354 0.462 1.00 3.21 C ATOM 831 ND1 HIS A 601 -4.624 5.228 -0.268 1.00 3.75 N ATOM 832 CD2 HIS A 601 -5.087 4.481 1.775 1.00 3.78 C ATOM 833 CE1 HIS A 601 -3.869 5.862 0.615 1.00 4.41 C ATOM 834 NE2 HIS A 601 -4.114 5.441 1.863 1.00 4.52 N ATOM 0 H HIS A 601 -4.546 1.846 -0.244 1.00 1.32 H new ATOM 0 HA HIS A 601 -6.648 2.202 1.556 1.00 2.05 H new ATOM 0 HB2 HIS A 601 -6.144 3.311 -1.239 1.00 2.65 H new ATOM 0 HB3 HIS A 601 -7.388 3.919 -0.163 1.00 2.65 H new ATOM 0 HD2 HIS A 601 -5.523 3.930 2.595 1.00 3.78 H new ATOM 0 HE1 HIS A 601 -3.146 6.623 0.361 1.00 4.41 H new ATOM 0 HE2 HIS A 601 -3.662 5.772 2.716 1.00 4.52 H new ATOM 842 N GLU A 602 -7.499 0.399 -1.009 1.00 2.11 N ATOM 843 CA GLU A 602 -8.615 -0.363 -1.571 1.00 2.52 C ATOM 844 C GLU A 602 -9.274 -1.235 -0.499 1.00 2.51 C ATOM 845 O GLU A 602 -10.482 -1.466 -0.526 1.00 3.03 O ATOM 846 CB GLU A 602 -8.169 -1.210 -2.783 1.00 2.62 C ATOM 847 CG GLU A 602 -7.161 -2.321 -2.481 1.00 2.43 C ATOM 848 CD GLU A 602 -7.776 -3.559 -1.840 1.00 3.14 C ATOM 849 OE1 GLU A 602 -8.922 -3.904 -2.200 1.00 3.38 O ATOM 850 OE2 GLU A 602 -7.116 -4.197 -0.996 1.00 3.85 O ATOM 0 H GLU A 602 -6.588 0.188 -1.416 1.00 2.11 H new ATOM 0 HA GLU A 602 -9.357 0.351 -1.929 1.00 2.52 H new ATOM 0 HB2 GLU A 602 -9.054 -1.660 -3.234 1.00 2.62 H new ATOM 0 HB3 GLU A 602 -7.735 -0.544 -3.529 1.00 2.62 H new ATOM 0 HG2 GLU A 602 -6.668 -2.612 -3.408 1.00 2.43 H new ATOM 0 HG3 GLU A 602 -6.389 -1.927 -1.819 1.00 2.43 H new ATOM 857 N THR A 603 -8.483 -1.674 0.471 1.00 2.11 N ATOM 858 CA THR A 603 -8.969 -2.560 1.516 1.00 2.36 C ATOM 859 C THR A 603 -9.833 -1.797 2.533 1.00 2.86 C ATOM 860 O THR A 603 -10.752 -2.361 3.137 1.00 3.30 O ATOM 861 CB THR A 603 -7.775 -3.278 2.199 1.00 2.18 C ATOM 862 OG1 THR A 603 -7.487 -4.499 1.516 1.00 2.46 O ATOM 863 CG2 THR A 603 -8.022 -3.569 3.673 1.00 2.65 C ATOM 0 H THR A 603 -7.497 -1.428 0.554 1.00 2.11 H new ATOM 0 HA THR A 603 -9.608 -3.319 1.064 1.00 2.36 H new ATOM 0 HB THR A 603 -6.925 -2.599 2.141 1.00 2.18 H new ATOM 0 HG1 THR A 603 -6.982 -4.305 0.699 1.00 2.46 H new ATOM 0 HG21 THR A 603 -7.152 -4.072 4.095 1.00 2.65 H new ATOM 0 HG22 THR A 603 -8.194 -2.633 4.205 1.00 2.65 H new ATOM 0 HG23 THR A 603 -8.897 -4.211 3.776 1.00 2.65 H new TER 871 THR A 603 HETATM 872 ZN ZN A 701 1.120 -2.269 -5.131 1.00 0.42 ZN