USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 290 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 536 HIS HE2 : A 536 HIS NE2 : A 602 ZNZN :(H bumps) USER MOD Set 1.1: A 506 ASN : amide:sc= 0.657 K(o=0.61,f=-3.4) USER MOD Set 1.2: A 531 LYS NZ :NH3+ -125:sc= -0.0497 (180deg=-0.699) USER MOD Set 2.1: A 516 THR OG1 : rot 55:sc= 0.539 USER MOD Set 2.2: A 529 GLN : amide:sc= -0.414 K(o=0.13,f=-0.95) USER MOD Single : A 503 SER OG : rot 29:sc= 0.134 USER MOD Single : A 512 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 513 SER OG : rot 180:sc= 0 USER MOD Single : A 519 HIS : no HE2:sc= -2.63 X(o=-2.6,f=-2.2!) USER MOD Single : A 520 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0112) USER MOD Single : A 522 ASN : amide:sc= -0.589 K(o=-0.59,f=-4.1!) USER MOD Single : A 523 TYR OH : rot -127:sc= 0.875 USER MOD Single : A 525 SER OG : rot 72:sc= 1.34 USER MOD Single : A 526 THR OG1 : rot 180:sc= 0 USER MOD Single : A 534 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0163) USER MOD Single : A 537 GLN :FLIP amide:sc= -0.0481 F(o=-1.5!,f=-0.048) USER MOD Single : A 538 HIS :FLIP no HE2:sc= 0.422 F(o=-1.4!,f=0.42) USER MOD Single : A 542 GLN :FLIP amide:sc= 0 F(o=-1.1,f=0) USER MOD Single : A 543 SER OG : rot -74:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 503 -8.049 -1.097 -0.446 1.00 0.95 N ATOM 2 CA SER A 503 -7.623 -2.027 0.580 1.00 0.77 C ATOM 3 C SER A 503 -6.149 -2.331 0.383 1.00 0.65 C ATOM 4 O SER A 503 -5.306 -1.488 0.673 1.00 0.91 O ATOM 5 CB SER A 503 -8.490 -3.282 0.530 1.00 0.84 C ATOM 6 OG SER A 503 -9.861 -2.942 0.661 1.00 1.32 O ATOM 0 HA SER A 503 -7.747 -1.593 1.572 1.00 0.77 H new ATOM 0 HB2 SER A 503 -8.327 -3.807 -0.411 1.00 0.84 H new ATOM 0 HB3 SER A 503 -8.200 -3.964 1.329 1.00 0.84 H new ATOM 0 HG SER A 503 -10.010 -2.040 0.307 1.00 1.32 H new ATOM 12 N CYS A 504 -5.820 -3.503 -0.120 1.00 0.45 N ATOM 13 CA CYS A 504 -4.484 -3.700 -0.628 1.00 0.34 C ATOM 14 C CYS A 504 -4.426 -3.117 -2.025 1.00 0.38 C ATOM 15 O CYS A 504 -5.184 -3.526 -2.905 1.00 0.47 O ATOM 16 CB CYS A 504 -4.046 -5.170 -0.667 1.00 0.25 C ATOM 17 SG CYS A 504 -2.303 -5.340 -1.194 1.00 0.27 S ATOM 0 H CYS A 504 -6.440 -4.310 -0.186 1.00 0.45 H new ATOM 0 HA CYS A 504 -3.795 -3.200 0.053 1.00 0.34 H new ATOM 0 HB2 CYS A 504 -4.173 -5.614 0.320 1.00 0.25 H new ATOM 0 HB3 CYS A 504 -4.689 -5.724 -1.351 1.00 0.25 H new ATOM 22 N VAL A 505 -3.537 -2.158 -2.224 1.00 0.38 N ATOM 23 CA VAL A 505 -3.347 -1.553 -3.535 1.00 0.44 C ATOM 24 C VAL A 505 -2.731 -2.580 -4.498 1.00 0.50 C ATOM 25 O VAL A 505 -2.578 -2.329 -5.695 1.00 0.63 O ATOM 26 CB VAL A 505 -2.450 -0.289 -3.435 1.00 0.44 C ATOM 27 CG1 VAL A 505 -2.316 0.418 -4.777 1.00 0.54 C ATOM 28 CG2 VAL A 505 -2.990 0.675 -2.392 1.00 0.45 C ATOM 0 H VAL A 505 -2.934 -1.780 -1.494 1.00 0.38 H new ATOM 0 HA VAL A 505 -4.318 -1.244 -3.922 1.00 0.44 H new ATOM 0 HB VAL A 505 -1.458 -0.623 -3.131 1.00 0.44 H new ATOM 0 HG11 VAL A 505 -1.681 1.297 -4.664 1.00 0.54 H new ATOM 0 HG12 VAL A 505 -1.869 -0.261 -5.503 1.00 0.54 H new ATOM 0 HG13 VAL A 505 -3.302 0.725 -5.126 1.00 0.54 H new ATOM 0 HG21 VAL A 505 -2.346 1.553 -2.340 1.00 0.45 H new ATOM 0 HG22 VAL A 505 -3.999 0.982 -2.668 1.00 0.45 H new ATOM 0 HG23 VAL A 505 -3.013 0.183 -1.419 1.00 0.45 H new ATOM 38 N ASN A 506 -2.410 -3.756 -3.967 1.00 0.50 N ATOM 39 CA ASN A 506 -1.803 -4.811 -4.763 1.00 0.58 C ATOM 40 C ASN A 506 -2.736 -6.017 -4.920 1.00 0.57 C ATOM 41 O ASN A 506 -2.884 -6.539 -6.025 1.00 0.67 O ATOM 42 CB ASN A 506 -0.480 -5.252 -4.138 1.00 0.59 C ATOM 43 CG ASN A 506 0.317 -6.183 -5.035 1.00 0.74 C ATOM 44 OD1 ASN A 506 1.119 -5.735 -5.848 1.00 1.40 O ATOM 45 ND2 ASN A 506 0.115 -7.482 -4.891 1.00 1.28 N ATOM 0 H ASN A 506 -2.561 -4.000 -2.988 1.00 0.50 H new ATOM 0 HA ASN A 506 -1.616 -4.404 -5.757 1.00 0.58 H new ATOM 0 HB2 ASN A 506 0.121 -4.371 -3.912 1.00 0.59 H new ATOM 0 HB3 ASN A 506 -0.681 -5.752 -3.191 1.00 0.59 H new ATOM 0 HD21 ASN A 506 0.634 -8.146 -5.466 1.00 1.28 H new ATOM 0 HD22 ASN A 506 -0.560 -7.820 -4.205 1.00 1.28 H new ATOM 52 N CYS A 507 -3.391 -6.450 -3.833 1.00 0.50 N ATOM 53 CA CYS A 507 -4.178 -7.689 -3.889 1.00 0.56 C ATOM 54 C CYS A 507 -5.570 -7.548 -3.264 1.00 0.65 C ATOM 55 O CYS A 507 -6.557 -7.336 -3.969 1.00 0.81 O ATOM 56 CB CYS A 507 -3.454 -8.845 -3.194 1.00 0.60 C ATOM 57 SG CYS A 507 -1.683 -8.571 -2.916 1.00 0.54 S ATOM 0 H CYS A 507 -3.393 -5.977 -2.930 1.00 0.50 H new ATOM 0 HA CYS A 507 -4.296 -7.902 -4.951 1.00 0.56 H new ATOM 0 HB2 CYS A 507 -3.934 -9.032 -2.233 1.00 0.60 H new ATOM 0 HB3 CYS A 507 -3.579 -9.747 -3.793 1.00 0.60 H new ATOM 62 N GLY A 508 -5.636 -7.668 -1.938 1.00 0.66 N ATOM 63 CA GLY A 508 -6.911 -7.870 -1.278 1.00 0.84 C ATOM 64 C GLY A 508 -7.079 -7.123 0.022 1.00 0.72 C ATOM 65 O GLY A 508 -7.343 -5.924 0.023 1.00 1.20 O ATOM 0 H GLY A 508 -4.830 -7.629 -1.314 1.00 0.66 H new ATOM 0 HA2 GLY A 508 -7.708 -7.569 -1.959 1.00 0.84 H new ATOM 0 HA3 GLY A 508 -7.040 -8.935 -1.087 1.00 0.84 H new ATOM 69 N ARG A 509 -6.920 -7.875 1.119 1.00 0.81 N ATOM 70 CA ARG A 509 -7.181 -7.419 2.494 1.00 1.00 C ATOM 71 C ARG A 509 -6.815 -5.944 2.710 1.00 0.78 C ATOM 72 O ARG A 509 -5.813 -5.461 2.188 1.00 0.64 O ATOM 73 CB ARG A 509 -6.403 -8.327 3.460 1.00 1.37 C ATOM 74 CG ARG A 509 -6.663 -8.072 4.937 1.00 1.95 C ATOM 75 CD ARG A 509 -8.142 -8.132 5.273 1.00 2.44 C ATOM 76 NE ARG A 509 -8.773 -9.387 4.880 1.00 3.01 N ATOM 77 CZ ARG A 509 -10.094 -9.547 4.794 1.00 3.95 C ATOM 78 NH1 ARG A 509 -10.901 -8.519 5.034 1.00 4.43 N ATOM 79 NH2 ARG A 509 -10.598 -10.723 4.449 1.00 4.80 N ATOM 0 H ARG A 509 -6.598 -8.842 1.076 1.00 0.81 H new ATOM 0 HA ARG A 509 -8.252 -7.489 2.686 1.00 1.00 H new ATOM 0 HB2 ARG A 509 -6.651 -9.365 3.237 1.00 1.37 H new ATOM 0 HB3 ARG A 509 -5.337 -8.206 3.269 1.00 1.37 H new ATOM 0 HG2 ARG A 509 -6.126 -8.810 5.532 1.00 1.95 H new ATOM 0 HG3 ARG A 509 -6.268 -7.094 5.211 1.00 1.95 H new ATOM 0 HD2 ARG A 509 -8.270 -7.990 6.346 1.00 2.44 H new ATOM 0 HD3 ARG A 509 -8.653 -7.306 4.779 1.00 2.44 H new ATOM 0 HE ARG A 509 -8.174 -10.182 4.660 1.00 3.01 H new ATOM 0 HH11 ARG A 509 -10.510 -7.611 5.283 1.00 4.43 H new ATOM 0 HH12 ARG A 509 -11.912 -8.638 4.969 1.00 4.43 H new ATOM 0 HH21 ARG A 509 -9.975 -11.506 4.249 1.00 4.80 H new ATOM 0 HH22 ARG A 509 -11.609 -10.845 4.383 1.00 4.80 H new ATOM 93 N GLU A 510 -7.629 -5.248 3.511 1.00 0.87 N ATOM 94 CA GLU A 510 -7.551 -3.788 3.665 1.00 0.88 C ATOM 95 C GLU A 510 -6.286 -3.311 4.391 1.00 0.83 C ATOM 96 O GLU A 510 -6.256 -2.191 4.908 1.00 1.35 O ATOM 97 CB GLU A 510 -8.805 -3.241 4.371 1.00 1.08 C ATOM 98 CG GLU A 510 -8.937 -3.596 5.851 1.00 1.42 C ATOM 99 CD GLU A 510 -9.176 -5.068 6.110 1.00 2.04 C ATOM 100 OE1 GLU A 510 -10.046 -5.668 5.444 1.00 2.18 O ATOM 101 OE2 GLU A 510 -8.489 -5.638 6.983 1.00 2.82 O ATOM 0 H GLU A 510 -8.362 -5.680 4.073 1.00 0.87 H new ATOM 0 HA GLU A 510 -7.498 -3.388 2.653 1.00 0.88 H new ATOM 0 HB2 GLU A 510 -8.810 -2.155 4.274 1.00 1.08 H new ATOM 0 HB3 GLU A 510 -9.686 -3.612 3.847 1.00 1.08 H new ATOM 0 HG2 GLU A 510 -8.030 -3.288 6.371 1.00 1.42 H new ATOM 0 HG3 GLU A 510 -9.759 -3.024 6.280 1.00 1.42 H new ATOM 108 N ALA A 511 -5.261 -4.164 4.415 1.00 0.56 N ATOM 109 CA ALA A 511 -3.964 -3.859 5.021 1.00 0.49 C ATOM 110 C ALA A 511 -4.034 -3.878 6.537 1.00 0.47 C ATOM 111 O ALA A 511 -4.979 -3.376 7.143 1.00 0.69 O ATOM 112 CB ALA A 511 -3.430 -2.521 4.538 1.00 0.66 C ATOM 0 H ALA A 511 -5.309 -5.098 4.009 1.00 0.56 H new ATOM 0 HA ALA A 511 -3.275 -4.642 4.704 1.00 0.49 H new ATOM 0 HB1 ALA A 511 -2.466 -2.324 5.006 1.00 0.66 H new ATOM 0 HB2 ALA A 511 -3.309 -2.547 3.455 1.00 0.66 H new ATOM 0 HB3 ALA A 511 -4.132 -1.731 4.806 1.00 0.66 H new ATOM 118 N MET A 512 -3.019 -4.465 7.145 1.00 0.46 N ATOM 119 CA MET A 512 -2.915 -4.499 8.590 1.00 0.54 C ATOM 120 C MET A 512 -2.166 -3.262 9.047 1.00 0.47 C ATOM 121 O MET A 512 -2.602 -2.552 9.950 1.00 0.51 O ATOM 122 CB MET A 512 -2.207 -5.779 9.042 1.00 0.73 C ATOM 123 CG MET A 512 -2.941 -7.042 8.623 1.00 0.86 C ATOM 124 SD MET A 512 -2.045 -8.552 9.029 1.00 1.15 S ATOM 125 CE MET A 512 -3.140 -9.780 8.323 1.00 2.04 C ATOM 0 H MET A 512 -2.252 -4.927 6.656 1.00 0.46 H new ATOM 0 HA MET A 512 -3.908 -4.502 9.040 1.00 0.54 H new ATOM 0 HB2 MET A 512 -1.199 -5.796 8.627 1.00 0.73 H new ATOM 0 HB3 MET A 512 -2.105 -5.768 10.127 1.00 0.73 H new ATOM 0 HG2 MET A 512 -3.917 -7.065 9.108 1.00 0.86 H new ATOM 0 HG3 MET A 512 -3.120 -7.011 7.548 1.00 0.86 H new ATOM 0 HE1 MET A 512 -2.727 -10.775 8.490 1.00 2.04 H new ATOM 0 HE2 MET A 512 -4.119 -9.710 8.797 1.00 2.04 H new ATOM 0 HE3 MET A 512 -3.242 -9.604 7.252 1.00 2.04 H new ATOM 135 N SER A 513 -1.035 -3.012 8.410 1.00 0.42 N ATOM 136 CA SER A 513 -0.339 -1.749 8.556 1.00 0.37 C ATOM 137 C SER A 513 -0.256 -1.039 7.211 1.00 0.29 C ATOM 138 O SER A 513 -0.411 -1.660 6.156 1.00 0.34 O ATOM 139 CB SER A 513 1.070 -1.957 9.106 1.00 0.44 C ATOM 140 OG SER A 513 1.038 -2.453 10.436 1.00 0.99 O ATOM 0 H SER A 513 -0.578 -3.674 7.783 1.00 0.42 H new ATOM 0 HA SER A 513 -0.901 -1.137 9.261 1.00 0.37 H new ATOM 0 HB2 SER A 513 1.612 -2.655 8.468 1.00 0.44 H new ATOM 0 HB3 SER A 513 1.615 -1.014 9.081 1.00 0.44 H new ATOM 0 HG SER A 513 1.954 -2.578 10.761 1.00 0.99 H new ATOM 146 N GLU A 514 -0.020 0.259 7.258 1.00 0.28 N ATOM 147 CA GLU A 514 0.275 1.026 6.062 1.00 0.25 C ATOM 148 C GLU A 514 1.774 0.979 5.817 1.00 0.26 C ATOM 149 O GLU A 514 2.524 0.683 6.748 1.00 0.33 O ATOM 150 CB GLU A 514 -0.201 2.464 6.235 1.00 0.29 C ATOM 151 CG GLU A 514 -1.702 2.584 6.397 1.00 0.42 C ATOM 152 CD GLU A 514 -2.145 3.967 6.818 1.00 0.73 C ATOM 153 OE1 GLU A 514 -2.053 4.279 8.026 1.00 0.96 O ATOM 154 OE2 GLU A 514 -2.592 4.743 5.951 1.00 0.98 O ATOM 0 H GLU A 514 -0.027 0.807 8.118 1.00 0.28 H new ATOM 0 HA GLU A 514 -0.246 0.602 5.204 1.00 0.25 H new ATOM 0 HB2 GLU A 514 0.287 2.898 7.107 1.00 0.29 H new ATOM 0 HB3 GLU A 514 0.112 3.049 5.370 1.00 0.29 H new ATOM 0 HG2 GLU A 514 -2.185 2.326 5.455 1.00 0.42 H new ATOM 0 HG3 GLU A 514 -2.040 1.859 7.138 1.00 0.42 H new ATOM 161 N CYS A 515 2.197 1.267 4.580 1.00 0.26 N ATOM 162 CA CYS A 515 3.612 1.188 4.189 1.00 0.29 C ATOM 163 C CYS A 515 4.516 1.731 5.286 1.00 0.28 C ATOM 164 O CYS A 515 4.528 2.925 5.550 1.00 0.27 O ATOM 165 CB CYS A 515 3.844 1.966 2.892 1.00 0.32 C ATOM 166 SG CYS A 515 5.590 2.070 2.371 1.00 0.38 S ATOM 0 H CYS A 515 1.575 1.559 3.827 1.00 0.26 H new ATOM 0 HA CYS A 515 3.860 0.138 4.030 1.00 0.29 H new ATOM 0 HB2 CYS A 515 3.268 1.497 2.094 1.00 0.32 H new ATOM 0 HB3 CYS A 515 3.454 2.976 3.015 1.00 0.32 H new ATOM 171 N THR A 516 5.292 0.842 5.888 1.00 0.30 N ATOM 172 CA THR A 516 5.997 1.120 7.135 1.00 0.31 C ATOM 173 C THR A 516 7.055 2.226 7.021 1.00 0.39 C ATOM 174 O THR A 516 7.711 2.561 8.008 1.00 0.67 O ATOM 175 CB THR A 516 6.646 -0.167 7.676 1.00 0.36 C ATOM 176 OG1 THR A 516 7.406 -0.809 6.639 1.00 0.53 O ATOM 177 CG2 THR A 516 5.583 -1.128 8.192 1.00 0.63 C ATOM 0 H THR A 516 5.453 -0.098 5.525 1.00 0.30 H new ATOM 0 HA THR A 516 5.242 1.488 7.830 1.00 0.31 H new ATOM 0 HB THR A 516 7.308 0.104 8.499 1.00 0.36 H new ATOM 0 HG1 THR A 516 8.055 -0.175 6.269 1.00 0.53 H new ATOM 0 HG21 THR A 516 6.062 -2.031 8.570 1.00 0.63 H new ATOM 0 HG22 THR A 516 5.021 -0.652 8.995 1.00 0.63 H new ATOM 0 HG23 THR A 516 4.904 -1.390 7.380 1.00 0.63 H new ATOM 185 N GLY A 517 7.215 2.801 5.840 1.00 0.34 N ATOM 186 CA GLY A 517 8.155 3.891 5.683 1.00 0.39 C ATOM 187 C GLY A 517 7.475 5.246 5.615 1.00 0.36 C ATOM 188 O GLY A 517 8.132 6.283 5.726 1.00 0.40 O ATOM 0 H GLY A 517 6.715 2.535 4.992 1.00 0.34 H new ATOM 0 HA2 GLY A 517 8.857 3.883 6.517 1.00 0.39 H new ATOM 0 HA3 GLY A 517 8.737 3.735 4.775 1.00 0.39 H new ATOM 192 N CYS A 518 6.156 5.247 5.452 1.00 0.33 N ATOM 193 CA CYS A 518 5.418 6.489 5.254 1.00 0.33 C ATOM 194 C CYS A 518 3.974 6.372 5.738 1.00 0.28 C ATOM 195 O CYS A 518 3.425 7.299 6.334 1.00 0.31 O ATOM 196 CB CYS A 518 5.435 6.838 3.774 1.00 0.34 C ATOM 197 SG CYS A 518 4.541 5.643 2.731 1.00 0.31 S ATOM 0 H CYS A 518 5.579 4.406 5.453 1.00 0.33 H new ATOM 0 HA CYS A 518 5.899 7.274 5.838 1.00 0.33 H new ATOM 0 HB2 CYS A 518 4.996 7.826 3.638 1.00 0.34 H new ATOM 0 HB3 CYS A 518 6.469 6.900 3.436 1.00 0.34 H new ATOM 202 N HIS A 519 3.380 5.214 5.473 1.00 0.25 N ATOM 203 CA HIS A 519 1.963 4.953 5.711 1.00 0.23 C ATOM 204 C HIS A 519 1.123 5.898 4.857 1.00 0.25 C ATOM 205 O HIS A 519 0.083 6.392 5.285 1.00 0.30 O ATOM 206 CB HIS A 519 1.565 5.056 7.202 1.00 0.25 C ATOM 207 CG HIS A 519 2.351 4.177 8.134 1.00 0.24 C ATOM 208 ND1 HIS A 519 1.811 3.594 9.259 1.00 0.27 N ATOM 209 CD2 HIS A 519 3.640 3.795 8.107 1.00 0.27 C ATOM 210 CE1 HIS A 519 2.743 2.893 9.877 1.00 0.30 C ATOM 211 NE2 HIS A 519 3.866 3.000 9.201 1.00 0.31 N ATOM 0 H HIS A 519 3.878 4.415 5.080 1.00 0.25 H new ATOM 0 HA HIS A 519 1.769 3.920 5.423 1.00 0.23 H new ATOM 0 HB2 HIS A 519 1.679 6.092 7.522 1.00 0.25 H new ATOM 0 HB3 HIS A 519 0.508 4.807 7.298 1.00 0.25 H new ATOM 0 HD1 HIS A 519 0.843 3.689 9.566 1.00 0.27 H new ATOM 0 HD2 HIS A 519 4.368 4.066 7.357 1.00 0.27 H new ATOM 0 HE1 HIS A 519 2.606 2.326 10.786 1.00 0.30 H new ATOM 220 N LYS A 520 1.610 6.170 3.648 1.00 0.25 N ATOM 221 CA LYS A 520 0.861 6.953 2.671 1.00 0.28 C ATOM 222 C LYS A 520 0.016 6.040 1.788 1.00 0.28 C ATOM 223 O LYS A 520 -0.871 6.502 1.071 1.00 0.35 O ATOM 224 CB LYS A 520 1.799 7.782 1.783 1.00 0.32 C ATOM 225 CG LYS A 520 2.149 9.164 2.324 1.00 0.46 C ATOM 226 CD LYS A 520 3.122 9.105 3.484 1.00 0.72 C ATOM 227 CE LYS A 520 3.748 10.467 3.755 1.00 1.38 C ATOM 228 NZ LYS A 520 2.735 11.499 4.102 1.00 2.27 N ATOM 0 H LYS A 520 2.524 5.857 3.322 1.00 0.25 H new ATOM 0 HA LYS A 520 0.212 7.630 3.226 1.00 0.28 H new ATOM 0 HB2 LYS A 520 2.723 7.222 1.635 1.00 0.32 H new ATOM 0 HB3 LYS A 520 1.337 7.899 0.803 1.00 0.32 H new ATOM 0 HG2 LYS A 520 2.580 9.765 1.523 1.00 0.46 H new ATOM 0 HG3 LYS A 520 1.237 9.667 2.645 1.00 0.46 H new ATOM 0 HD2 LYS A 520 2.604 8.757 4.378 1.00 0.72 H new ATOM 0 HD3 LYS A 520 3.906 8.379 3.267 1.00 0.72 H new ATOM 0 HE2 LYS A 520 4.466 10.378 4.571 1.00 1.38 H new ATOM 0 HE3 LYS A 520 4.304 10.790 2.875 1.00 1.38 H new ATOM 0 HZ1 LYS A 520 3.215 12.389 4.343 1.00 2.27 H new ATOM 0 HZ2 LYS A 520 2.105 11.654 3.289 1.00 2.27 H new ATOM 0 HZ3 LYS A 520 2.175 11.176 4.917 1.00 2.27 H new ATOM 242 N VAL A 521 0.287 4.739 1.860 1.00 0.26 N ATOM 243 CA VAL A 521 -0.385 3.730 1.044 1.00 0.28 C ATOM 244 C VAL A 521 -0.476 2.468 1.886 1.00 0.23 C ATOM 245 O VAL A 521 0.237 2.350 2.885 1.00 0.23 O ATOM 246 CB VAL A 521 0.377 3.418 -0.269 1.00 0.32 C ATOM 247 CG1 VAL A 521 0.313 4.595 -1.231 1.00 0.41 C ATOM 248 CG2 VAL A 521 1.825 3.051 0.024 1.00 0.31 C ATOM 0 H VAL A 521 0.987 4.351 2.493 1.00 0.26 H new ATOM 0 HA VAL A 521 -1.366 4.105 0.752 1.00 0.28 H new ATOM 0 HB VAL A 521 -0.108 2.565 -0.743 1.00 0.32 H new ATOM 0 HG11 VAL A 521 0.856 4.349 -2.144 1.00 0.41 H new ATOM 0 HG12 VAL A 521 -0.728 4.810 -1.474 1.00 0.41 H new ATOM 0 HG13 VAL A 521 0.765 5.471 -0.765 1.00 0.41 H new ATOM 0 HG21 VAL A 521 2.342 2.836 -0.911 1.00 0.31 H new ATOM 0 HG22 VAL A 521 2.317 3.884 0.527 1.00 0.31 H new ATOM 0 HG23 VAL A 521 1.854 2.171 0.666 1.00 0.31 H new ATOM 258 N ASN A 522 -1.320 1.526 1.507 1.00 0.26 N ATOM 259 CA ASN A 522 -1.518 0.340 2.327 1.00 0.25 C ATOM 260 C ASN A 522 -1.642 -0.913 1.474 1.00 0.25 C ATOM 261 O ASN A 522 -2.139 -0.874 0.345 1.00 0.30 O ATOM 262 CB ASN A 522 -2.747 0.501 3.239 1.00 0.32 C ATOM 263 CG ASN A 522 -4.045 0.749 2.486 1.00 0.45 C ATOM 264 OD1 ASN A 522 -4.064 1.368 1.419 1.00 0.88 O ATOM 265 ND2 ASN A 522 -5.148 0.268 3.042 1.00 1.19 N ATOM 0 H ASN A 522 -1.873 1.555 0.650 1.00 0.26 H new ATOM 0 HA ASN A 522 -0.636 0.227 2.957 1.00 0.25 H new ATOM 0 HB2 ASN A 522 -2.857 -0.397 3.846 1.00 0.32 H new ATOM 0 HB3 ASN A 522 -2.572 1.330 3.925 1.00 0.32 H new ATOM 0 HD21 ASN A 522 -6.050 0.405 2.586 1.00 1.19 H new ATOM 0 HD22 ASN A 522 -5.094 -0.239 3.925 1.00 1.19 H new ATOM 272 N TYR A 523 -1.159 -2.023 2.020 1.00 0.28 N ATOM 273 CA TYR A 523 -1.142 -3.287 1.308 1.00 0.25 C ATOM 274 C TYR A 523 -1.486 -4.438 2.244 1.00 0.25 C ATOM 275 O TYR A 523 -1.088 -4.418 3.411 1.00 0.40 O ATOM 276 CB TYR A 523 0.230 -3.511 0.664 1.00 0.36 C ATOM 277 CG TYR A 523 0.591 -2.446 -0.349 1.00 0.47 C ATOM 278 CD1 TYR A 523 0.107 -2.512 -1.647 1.00 0.55 C ATOM 279 CD2 TYR A 523 1.385 -1.361 0.003 1.00 0.61 C ATOM 280 CE1 TYR A 523 0.410 -1.532 -2.570 1.00 0.68 C ATOM 281 CE2 TYR A 523 1.684 -0.371 -0.916 1.00 0.73 C ATOM 282 CZ TYR A 523 1.194 -0.464 -2.202 1.00 0.75 C ATOM 283 OH TYR A 523 1.465 0.528 -3.114 1.00 0.89 O ATOM 0 H TYR A 523 -0.772 -2.068 2.962 1.00 0.28 H new ATOM 0 HA TYR A 523 -1.897 -3.252 0.522 1.00 0.25 H new ATOM 0 HB2 TYR A 523 0.991 -3.535 1.444 1.00 0.36 H new ATOM 0 HB3 TYR A 523 0.241 -4.486 0.177 1.00 0.36 H new ATOM 0 HD1 TYR A 523 -0.517 -3.343 -1.940 1.00 0.55 H new ATOM 0 HD2 TYR A 523 1.774 -1.290 1.008 1.00 0.61 H new ATOM 0 HE1 TYR A 523 0.032 -1.604 -3.579 1.00 0.68 H new ATOM 0 HE2 TYR A 523 2.298 0.470 -0.628 1.00 0.73 H new ATOM 0 HH TYR A 523 2.434 0.661 -3.174 1.00 0.89 H new ATOM 293 N CYS A 524 -2.238 -5.415 1.746 1.00 0.15 N ATOM 294 CA CYS A 524 -2.749 -6.497 2.578 1.00 0.18 C ATOM 295 C CYS A 524 -1.618 -7.149 3.374 1.00 0.23 C ATOM 296 O CYS A 524 -1.727 -7.353 4.590 1.00 0.36 O ATOM 297 CB CYS A 524 -3.493 -7.527 1.719 1.00 0.26 C ATOM 298 SG CYS A 524 -2.464 -8.627 0.701 1.00 0.32 S ATOM 0 H CYS A 524 -2.508 -5.478 0.764 1.00 0.15 H new ATOM 0 HA CYS A 524 -3.458 -6.080 3.293 1.00 0.18 H new ATOM 0 HB2 CYS A 524 -4.104 -8.144 2.378 1.00 0.26 H new ATOM 0 HB3 CYS A 524 -4.176 -6.992 1.060 1.00 0.26 H new ATOM 303 N SER A 525 -0.518 -7.413 2.682 1.00 0.20 N ATOM 304 CA SER A 525 0.627 -8.085 3.274 1.00 0.25 C ATOM 305 C SER A 525 1.908 -7.261 3.100 1.00 0.25 C ATOM 306 O SER A 525 1.874 -6.158 2.549 1.00 0.25 O ATOM 307 CB SER A 525 0.784 -9.468 2.647 1.00 0.32 C ATOM 308 OG SER A 525 -0.466 -10.142 2.595 1.00 1.18 O ATOM 0 H SER A 525 -0.396 -7.168 1.699 1.00 0.20 H new ATOM 0 HA SER A 525 0.454 -8.193 4.345 1.00 0.25 H new ATOM 0 HB2 SER A 525 1.193 -9.372 1.641 1.00 0.32 H new ATOM 0 HB3 SER A 525 1.496 -10.056 3.226 1.00 0.32 H new ATOM 0 HG SER A 525 -1.031 -9.731 1.908 1.00 1.18 H new ATOM 314 N THR A 526 3.025 -7.780 3.588 1.00 0.29 N ATOM 315 CA THR A 526 4.301 -7.086 3.484 1.00 0.32 C ATOM 316 C THR A 526 4.854 -7.092 2.054 1.00 0.28 C ATOM 317 O THR A 526 5.355 -6.070 1.574 1.00 0.29 O ATOM 318 CB THR A 526 5.329 -7.701 4.451 1.00 0.40 C ATOM 319 OG1 THR A 526 4.835 -7.600 5.795 1.00 0.46 O ATOM 320 CG2 THR A 526 6.679 -6.999 4.349 1.00 0.45 C ATOM 0 H THR A 526 3.074 -8.682 4.061 1.00 0.29 H new ATOM 0 HA THR A 526 4.121 -6.047 3.759 1.00 0.32 H new ATOM 0 HB THR A 526 5.471 -8.747 4.180 1.00 0.40 H new ATOM 0 HG1 THR A 526 5.486 -7.992 6.413 1.00 0.46 H new ATOM 0 HG21 THR A 526 7.381 -7.458 5.045 1.00 0.45 H new ATOM 0 HG22 THR A 526 7.062 -7.092 3.333 1.00 0.45 H new ATOM 0 HG23 THR A 526 6.560 -5.944 4.596 1.00 0.45 H new ATOM 328 N PHE A 527 4.747 -8.232 1.365 1.00 0.28 N ATOM 329 CA PHE A 527 5.346 -8.374 0.037 1.00 0.28 C ATOM 330 C PHE A 527 4.811 -7.326 -0.940 1.00 0.27 C ATOM 331 O PHE A 527 5.559 -6.810 -1.769 1.00 0.28 O ATOM 332 CB PHE A 527 5.141 -9.794 -0.524 1.00 0.33 C ATOM 333 CG PHE A 527 3.705 -10.210 -0.705 1.00 0.34 C ATOM 334 CD1 PHE A 527 3.020 -9.888 -1.864 1.00 0.40 C ATOM 335 CD2 PHE A 527 3.034 -10.911 0.290 1.00 0.37 C ATOM 336 CE1 PHE A 527 1.701 -10.257 -2.031 1.00 0.44 C ATOM 337 CE2 PHE A 527 1.711 -11.281 0.126 1.00 0.42 C ATOM 338 CZ PHE A 527 1.061 -11.002 -1.040 1.00 0.44 C ATOM 0 H PHE A 527 4.257 -9.061 1.701 1.00 0.28 H new ATOM 0 HA PHE A 527 6.417 -8.207 0.152 1.00 0.28 H new ATOM 0 HB2 PHE A 527 5.647 -9.864 -1.487 1.00 0.33 H new ATOM 0 HB3 PHE A 527 5.627 -10.505 0.144 1.00 0.33 H new ATOM 0 HD1 PHE A 527 3.524 -9.341 -2.647 1.00 0.40 H new ATOM 0 HD2 PHE A 527 3.551 -11.170 1.202 1.00 0.37 H new ATOM 0 HE1 PHE A 527 1.166 -9.970 -2.925 1.00 0.44 H new ATOM 0 HE2 PHE A 527 1.192 -11.792 0.923 1.00 0.42 H new ATOM 0 HZ PHE A 527 0.053 -11.357 -1.196 1.00 0.44 H new ATOM 348 N CYS A 528 3.528 -6.996 -0.822 1.00 0.30 N ATOM 349 CA CYS A 528 2.907 -6.004 -1.686 1.00 0.40 C ATOM 350 C CYS A 528 3.587 -4.652 -1.530 1.00 0.37 C ATOM 351 O CYS A 528 3.840 -3.952 -2.513 1.00 0.40 O ATOM 352 CB CYS A 528 1.446 -5.870 -1.312 1.00 0.55 C ATOM 353 SG CYS A 528 0.770 -7.325 -0.467 1.00 0.39 S ATOM 0 H CYS A 528 2.898 -7.405 -0.132 1.00 0.30 H new ATOM 0 HA CYS A 528 3.007 -6.328 -2.722 1.00 0.40 H new ATOM 0 HB2 CYS A 528 1.324 -4.999 -0.669 1.00 0.55 H new ATOM 0 HB3 CYS A 528 0.865 -5.684 -2.215 1.00 0.55 H new ATOM 358 N GLN A 529 3.898 -4.313 -0.283 1.00 0.36 N ATOM 359 CA GLN A 529 4.511 -3.039 0.044 1.00 0.41 C ATOM 360 C GLN A 529 5.881 -2.960 -0.609 1.00 0.38 C ATOM 361 O GLN A 529 6.266 -1.935 -1.154 1.00 0.45 O ATOM 362 CB GLN A 529 4.658 -2.896 1.563 1.00 0.51 C ATOM 363 CG GLN A 529 5.266 -1.573 1.997 1.00 0.97 C ATOM 364 CD GLN A 529 5.751 -1.598 3.434 1.00 1.52 C ATOM 365 OE1 GLN A 529 5.216 -2.319 4.277 1.00 1.79 O ATOM 366 NE2 GLN A 529 6.765 -0.799 3.727 1.00 2.38 N ATOM 0 H GLN A 529 3.731 -4.914 0.524 1.00 0.36 H new ATOM 0 HA GLN A 529 3.878 -2.232 -0.326 1.00 0.41 H new ATOM 0 HB2 GLN A 529 3.677 -3.004 2.026 1.00 0.51 H new ATOM 0 HB3 GLN A 529 5.278 -3.711 1.937 1.00 0.51 H new ATOM 0 HG2 GLN A 529 6.100 -1.328 1.340 1.00 0.97 H new ATOM 0 HG3 GLN A 529 4.526 -0.782 1.881 1.00 0.97 H new ATOM 0 HE21 GLN A 529 7.182 -0.217 3.001 1.00 2.38 H new ATOM 0 HE22 GLN A 529 7.130 -0.766 4.679 1.00 2.38 H new ATOM 375 N ARG A 530 6.598 -4.075 -0.553 1.00 0.34 N ATOM 376 CA ARG A 530 7.964 -4.147 -1.060 1.00 0.36 C ATOM 377 C ARG A 530 8.000 -4.173 -2.590 1.00 0.34 C ATOM 378 O ARG A 530 8.795 -3.461 -3.204 1.00 0.41 O ATOM 379 CB ARG A 530 8.683 -5.374 -0.494 1.00 0.46 C ATOM 380 CG ARG A 530 8.849 -5.348 1.019 1.00 1.12 C ATOM 381 CD ARG A 530 9.546 -4.078 1.494 1.00 1.73 C ATOM 382 NE ARG A 530 10.876 -3.908 0.900 1.00 2.33 N ATOM 383 CZ ARG A 530 11.782 -3.026 1.336 1.00 3.15 C ATOM 384 NH1 ARG A 530 11.536 -2.290 2.415 1.00 3.56 N ATOM 385 NH2 ARG A 530 12.945 -2.904 0.705 1.00 3.94 N ATOM 0 H ARG A 530 6.253 -4.950 -0.158 1.00 0.34 H new ATOM 0 HA ARG A 530 8.482 -3.247 -0.730 1.00 0.36 H new ATOM 0 HB2 ARG A 530 8.128 -6.269 -0.773 1.00 0.46 H new ATOM 0 HB3 ARG A 530 9.667 -5.452 -0.956 1.00 0.46 H new ATOM 0 HG2 ARG A 530 7.870 -5.423 1.493 1.00 1.12 H new ATOM 0 HG3 ARG A 530 9.424 -6.218 1.336 1.00 1.12 H new ATOM 0 HD2 ARG A 530 8.928 -3.215 1.246 1.00 1.73 H new ATOM 0 HD3 ARG A 530 9.638 -4.103 2.580 1.00 1.73 H new ATOM 0 HE ARG A 530 11.125 -4.498 0.106 1.00 2.33 H new ATOM 0 HH11 ARG A 530 10.653 -2.396 2.915 1.00 3.56 H new ATOM 0 HH12 ARG A 530 12.230 -1.619 2.744 1.00 3.56 H new ATOM 0 HH21 ARG A 530 13.146 -3.483 -0.111 1.00 3.94 H new ATOM 0 HH22 ARG A 530 13.637 -2.232 1.036 1.00 3.94 H new ATOM 399 N LYS A 531 7.141 -4.996 -3.193 1.00 0.32 N ATOM 400 CA LYS A 531 7.088 -5.139 -4.653 1.00 0.38 C ATOM 401 C LYS A 531 6.851 -3.795 -5.330 1.00 0.40 C ATOM 402 O LYS A 531 7.587 -3.400 -6.235 1.00 0.47 O ATOM 403 CB LYS A 531 5.974 -6.111 -5.056 1.00 0.47 C ATOM 404 CG LYS A 531 6.265 -7.566 -4.726 1.00 0.83 C ATOM 405 CD LYS A 531 5.068 -8.472 -5.000 1.00 1.48 C ATOM 406 CE LYS A 531 4.618 -8.425 -6.457 1.00 2.17 C ATOM 407 NZ LYS A 531 3.571 -7.393 -6.695 1.00 3.15 N ATOM 0 H LYS A 531 6.469 -5.577 -2.692 1.00 0.32 H new ATOM 0 HA LYS A 531 8.051 -5.532 -4.980 1.00 0.38 H new ATOM 0 HB2 LYS A 531 5.051 -5.815 -4.557 1.00 0.47 H new ATOM 0 HB3 LYS A 531 5.800 -6.021 -6.128 1.00 0.47 H new ATOM 0 HG2 LYS A 531 7.118 -7.906 -5.314 1.00 0.83 H new ATOM 0 HG3 LYS A 531 6.548 -7.649 -3.677 1.00 0.83 H new ATOM 0 HD2 LYS A 531 5.325 -9.498 -4.736 1.00 1.48 H new ATOM 0 HD3 LYS A 531 4.239 -8.176 -4.358 1.00 1.48 H new ATOM 0 HE2 LYS A 531 5.478 -8.219 -7.094 1.00 2.17 H new ATOM 0 HE3 LYS A 531 4.233 -9.403 -6.747 1.00 2.17 H new ATOM 0 HZ1 LYS A 531 2.740 -7.837 -7.135 1.00 3.15 H new ATOM 0 HZ2 LYS A 531 3.295 -6.963 -5.789 1.00 3.15 H new ATOM 0 HZ3 LYS A 531 3.946 -6.657 -7.327 1.00 3.15 H new ATOM 421 N ASP A 532 5.824 -3.100 -4.871 1.00 0.39 N ATOM 422 CA ASP A 532 5.448 -1.802 -5.416 1.00 0.49 C ATOM 423 C ASP A 532 6.520 -0.772 -5.178 1.00 0.47 C ATOM 424 O ASP A 532 6.758 0.112 -6.004 1.00 0.57 O ATOM 425 CB ASP A 532 4.201 -1.306 -4.722 1.00 0.70 C ATOM 426 CG ASP A 532 3.752 0.045 -5.238 1.00 1.50 C ATOM 427 OD1 ASP A 532 3.404 0.139 -6.435 1.00 1.30 O ATOM 428 OD2 ASP A 532 3.747 1.017 -4.450 1.00 2.61 O ATOM 0 H ASP A 532 5.225 -3.418 -4.109 1.00 0.39 H new ATOM 0 HA ASP A 532 5.292 -1.933 -6.487 1.00 0.49 H new ATOM 0 HB2 ASP A 532 3.398 -2.030 -4.861 1.00 0.70 H new ATOM 0 HB3 ASP A 532 4.387 -1.239 -3.650 1.00 0.70 H new ATOM 433 N TRP A 533 7.183 -0.901 -4.048 1.00 0.41 N ATOM 434 CA TRP A 533 8.024 0.144 -3.541 1.00 0.50 C ATOM 435 C TRP A 533 9.266 0.347 -4.411 1.00 0.50 C ATOM 436 O TRP A 533 9.987 1.314 -4.239 1.00 0.52 O ATOM 437 CB TRP A 533 8.359 -0.168 -2.071 1.00 0.55 C ATOM 438 CG TRP A 533 9.784 0.021 -1.727 1.00 0.53 C ATOM 439 CD1 TRP A 533 10.809 -0.739 -2.171 1.00 0.60 C ATOM 440 CD2 TRP A 533 10.341 1.012 -0.874 1.00 0.48 C ATOM 441 NE1 TRP A 533 11.996 -0.239 -1.709 1.00 0.62 N ATOM 442 CE2 TRP A 533 11.730 0.828 -0.891 1.00 0.56 C ATOM 443 CE3 TRP A 533 9.805 2.050 -0.110 1.00 0.42 C ATOM 444 CZ2 TRP A 533 12.590 1.646 -0.179 1.00 0.60 C ATOM 445 CZ3 TRP A 533 10.664 2.854 0.607 1.00 0.45 C ATOM 446 CH2 TRP A 533 12.046 2.652 0.564 1.00 0.55 C ATOM 0 H TRP A 533 7.149 -1.735 -3.461 1.00 0.41 H new ATOM 0 HA TRP A 533 7.496 1.097 -3.580 1.00 0.50 H new ATOM 0 HB2 TRP A 533 7.753 0.469 -1.427 1.00 0.55 H new ATOM 0 HB3 TRP A 533 8.077 -1.199 -1.855 1.00 0.55 H new ATOM 0 HD1 TRP A 533 10.707 -1.612 -2.798 1.00 0.60 H new ATOM 0 HE1 TRP A 533 12.923 -0.600 -1.935 1.00 0.62 H new ATOM 0 HE3 TRP A 533 8.739 2.219 -0.081 1.00 0.42 H new ATOM 0 HZ2 TRP A 533 13.659 1.492 -0.211 1.00 0.60 H new ATOM 0 HZ3 TRP A 533 10.263 3.653 1.212 1.00 0.45 H new ATOM 0 HH2 TRP A 533 12.695 3.304 1.129 1.00 0.55 H new ATOM 457 N LYS A 534 9.510 -0.538 -5.361 1.00 0.50 N ATOM 458 CA LYS A 534 10.627 -0.338 -6.277 1.00 0.52 C ATOM 459 C LYS A 534 10.419 0.966 -7.042 1.00 0.53 C ATOM 460 O LYS A 534 11.368 1.615 -7.478 1.00 0.59 O ATOM 461 CB LYS A 534 10.758 -1.518 -7.240 1.00 0.67 C ATOM 462 CG LYS A 534 10.793 -2.861 -6.531 1.00 0.81 C ATOM 463 CD LYS A 534 11.891 -2.909 -5.478 1.00 1.06 C ATOM 464 CE LYS A 534 11.715 -4.096 -4.548 1.00 1.63 C ATOM 465 NZ LYS A 534 11.786 -5.388 -5.280 1.00 2.10 N ATOM 0 H LYS A 534 8.965 -1.386 -5.520 1.00 0.50 H new ATOM 0 HA LYS A 534 11.553 -0.276 -5.706 1.00 0.52 H new ATOM 0 HB2 LYS A 534 9.922 -1.504 -7.939 1.00 0.67 H new ATOM 0 HB3 LYS A 534 11.668 -1.400 -7.829 1.00 0.67 H new ATOM 0 HG2 LYS A 534 9.828 -3.050 -6.061 1.00 0.81 H new ATOM 0 HG3 LYS A 534 10.953 -3.655 -7.261 1.00 0.81 H new ATOM 0 HD2 LYS A 534 12.863 -2.969 -5.967 1.00 1.06 H new ATOM 0 HD3 LYS A 534 11.882 -1.986 -4.898 1.00 1.06 H new ATOM 0 HE2 LYS A 534 12.486 -4.072 -3.778 1.00 1.63 H new ATOM 0 HE3 LYS A 534 10.754 -4.019 -4.039 1.00 1.63 H new ATOM 0 HZ1 LYS A 534 11.763 -6.174 -4.600 1.00 2.10 H new ATOM 0 HZ2 LYS A 534 10.975 -5.466 -5.926 1.00 2.10 H new ATOM 0 HZ3 LYS A 534 12.670 -5.429 -5.827 1.00 2.10 H new ATOM 479 N ASP A 535 9.153 1.340 -7.171 1.00 0.55 N ATOM 480 CA ASP A 535 8.771 2.632 -7.716 1.00 0.59 C ATOM 481 C ASP A 535 8.434 3.584 -6.577 1.00 0.51 C ATOM 482 O ASP A 535 8.813 4.753 -6.582 1.00 0.56 O ATOM 483 CB ASP A 535 7.554 2.478 -8.632 1.00 0.74 C ATOM 484 CG ASP A 535 7.883 1.742 -9.913 1.00 1.35 C ATOM 485 OD1 ASP A 535 7.955 0.493 -9.883 1.00 2.04 O ATOM 486 OD2 ASP A 535 8.071 2.404 -10.956 1.00 1.70 O ATOM 0 H ASP A 535 8.363 0.754 -6.900 1.00 0.55 H new ATOM 0 HA ASP A 535 9.602 3.034 -8.295 1.00 0.59 H new ATOM 0 HB2 ASP A 535 6.768 1.942 -8.100 1.00 0.74 H new ATOM 0 HB3 ASP A 535 7.159 3.464 -8.875 1.00 0.74 H new ATOM 491 N HIS A 536 7.723 3.054 -5.595 1.00 0.45 N ATOM 492 CA HIS A 536 7.264 3.827 -4.447 1.00 0.40 C ATOM 493 C HIS A 536 8.424 4.397 -3.597 1.00 0.29 C ATOM 494 O HIS A 536 8.259 5.428 -2.953 1.00 0.34 O ATOM 495 CB HIS A 536 6.330 2.957 -3.592 1.00 0.41 C ATOM 496 CG HIS A 536 5.932 3.591 -2.304 1.00 0.39 C ATOM 497 ND1 HIS A 536 4.787 4.348 -2.125 1.00 0.51 N ATOM 498 CD2 HIS A 536 6.600 3.635 -1.130 1.00 0.42 C ATOM 499 CE1 HIS A 536 4.816 4.828 -0.870 1.00 0.45 C ATOM 500 NE2 HIS A 536 5.891 4.418 -0.255 1.00 0.40 N ATOM 0 H HIS A 536 7.446 2.073 -5.569 1.00 0.45 H new ATOM 0 HA HIS A 536 6.721 4.693 -4.826 1.00 0.40 H new ATOM 0 HB2 HIS A 536 5.432 2.730 -4.167 1.00 0.41 H new ATOM 0 HB3 HIS A 536 6.823 2.008 -3.382 1.00 0.41 H new ATOM 0 HD1 HIS A 536 4.056 4.511 -2.818 1.00 0.51 H new ATOM 0 HD2 HIS A 536 7.535 3.137 -0.917 1.00 0.42 H new ATOM 0 HE1 HIS A 536 4.058 5.462 -0.433 1.00 0.45 H new ATOM 508 N GLN A 537 9.575 3.722 -3.575 1.00 0.23 N ATOM 509 CA GLN A 537 10.762 4.177 -2.824 1.00 0.26 C ATOM 510 C GLN A 537 11.074 5.644 -3.085 1.00 0.37 C ATOM 511 O GLN A 537 11.622 6.332 -2.227 1.00 0.47 O ATOM 512 CB GLN A 537 11.984 3.328 -3.186 1.00 0.36 C ATOM 513 CG GLN A 537 12.368 3.371 -4.655 1.00 0.45 C ATOM 514 CD GLN A 537 13.492 2.410 -4.983 1.00 0.65 C ATOM 515 OE1 GLN A 537 13.550 1.303 -4.259 1.00 1.19 O flip ATOM 516 NE2 GLN A 537 14.293 2.653 -5.887 1.00 1.30 N flip ATOM 0 H GLN A 537 9.717 2.844 -4.075 1.00 0.23 H new ATOM 0 HA GLN A 537 10.532 4.060 -1.765 1.00 0.26 H new ATOM 0 HB2 GLN A 537 12.833 3.664 -2.591 1.00 0.36 H new ATOM 0 HB3 GLN A 537 11.788 2.293 -2.905 1.00 0.36 H new ATOM 0 HG2 GLN A 537 11.497 3.129 -5.263 1.00 0.45 H new ATOM 0 HG3 GLN A 537 12.670 4.384 -4.920 1.00 0.45 H new ATOM 0 HE21 GLN A 537 14.212 3.518 -6.421 1.00 1.30 H new ATOM 0 HE22 GLN A 537 15.037 1.989 -6.102 1.00 1.30 H new ATOM 525 N HIS A 538 10.709 6.115 -4.262 1.00 0.40 N ATOM 526 CA HIS A 538 10.977 7.485 -4.656 1.00 0.54 C ATOM 527 C HIS A 538 10.052 8.462 -3.928 1.00 0.60 C ATOM 528 O HIS A 538 10.325 9.662 -3.888 1.00 0.72 O ATOM 529 CB HIS A 538 10.821 7.639 -6.172 1.00 0.59 C ATOM 530 CG HIS A 538 11.732 6.751 -6.969 1.00 0.55 C ATOM 531 ND1 HIS A 538 11.581 5.449 -7.314 1.00 0.72 N flip ATOM 532 CD2 HIS A 538 12.916 7.219 -7.486 1.00 0.49 C flip ATOM 533 CE1 HIS A 538 12.682 5.109 -8.056 1.00 0.71 C flip ATOM 534 NE2 HIS A 538 13.455 6.200 -8.132 1.00 0.59 N flip ATOM 0 H HIS A 538 10.222 5.563 -4.968 1.00 0.40 H new ATOM 0 HA HIS A 538 12.004 7.722 -4.377 1.00 0.54 H new ATOM 0 HB2 HIS A 538 9.788 7.423 -6.445 1.00 0.59 H new ATOM 0 HB3 HIS A 538 11.012 8.677 -6.444 1.00 0.59 H new ATOM 0 HD1 HIS A 538 10.800 4.841 -7.069 1.00 0.72 H new ATOM 0 HD2 HIS A 538 13.322 8.215 -7.385 1.00 0.49 H new ATOM 0 HE1 HIS A 538 12.887 4.144 -8.496 1.00 0.71 H new ATOM 542 N ILE A 539 8.965 7.954 -3.347 1.00 0.54 N ATOM 543 CA ILE A 539 7.990 8.820 -2.690 1.00 0.64 C ATOM 544 C ILE A 539 7.837 8.465 -1.211 1.00 0.62 C ATOM 545 O ILE A 539 7.132 9.154 -0.472 1.00 0.84 O ATOM 546 CB ILE A 539 6.604 8.780 -3.381 1.00 0.70 C ATOM 547 CG1 ILE A 539 5.942 7.412 -3.215 1.00 1.26 C ATOM 548 CG2 ILE A 539 6.741 9.124 -4.857 1.00 1.13 C ATOM 549 CD1 ILE A 539 4.540 7.344 -3.786 1.00 1.42 C ATOM 0 H ILE A 539 8.740 6.959 -3.318 1.00 0.54 H new ATOM 0 HA ILE A 539 8.380 9.834 -2.775 1.00 0.64 H new ATOM 0 HB ILE A 539 5.967 9.523 -2.901 1.00 0.70 H new ATOM 0 HG12 ILE A 539 6.560 6.657 -3.701 1.00 1.26 H new ATOM 0 HG13 ILE A 539 5.906 7.161 -2.155 1.00 1.26 H new ATOM 0 HG21 ILE A 539 5.760 9.092 -5.331 1.00 1.13 H new ATOM 0 HG22 ILE A 539 7.161 10.124 -4.960 1.00 1.13 H new ATOM 0 HG23 ILE A 539 7.400 8.402 -5.339 1.00 1.13 H new ATOM 0 HD11 ILE A 539 4.133 6.345 -3.632 1.00 1.42 H new ATOM 0 HD12 ILE A 539 3.907 8.075 -3.284 1.00 1.42 H new ATOM 0 HD13 ILE A 539 4.571 7.563 -4.853 1.00 1.42 H new ATOM 561 N CYS A 540 8.490 7.394 -0.774 1.00 0.42 N ATOM 562 CA CYS A 540 8.443 7.026 0.629 1.00 0.40 C ATOM 563 C CYS A 540 9.307 7.989 1.424 1.00 0.54 C ATOM 564 O CYS A 540 10.507 8.122 1.169 1.00 0.62 O ATOM 565 CB CYS A 540 8.932 5.598 0.857 1.00 0.31 C ATOM 566 SG CYS A 540 8.174 4.791 2.309 1.00 0.34 S ATOM 0 H CYS A 540 9.049 6.776 -1.363 1.00 0.42 H new ATOM 0 HA CYS A 540 7.406 7.080 0.960 1.00 0.40 H new ATOM 0 HB2 CYS A 540 8.719 5.003 -0.031 1.00 0.31 H new ATOM 0 HB3 CYS A 540 10.015 5.609 0.981 1.00 0.31 H new ATOM 571 N GLY A 541 8.689 8.672 2.364 1.00 0.69 N ATOM 572 CA GLY A 541 9.405 9.650 3.157 1.00 0.89 C ATOM 573 C GLY A 541 9.620 10.936 2.390 1.00 1.57 C ATOM 574 O GLY A 541 10.514 11.722 2.713 1.00 2.02 O ATOM 0 H GLY A 541 7.701 8.570 2.597 1.00 0.69 H new ATOM 0 HA2 GLY A 541 8.847 9.859 4.070 1.00 0.89 H new ATOM 0 HA3 GLY A 541 10.369 9.240 3.459 1.00 0.89 H new ATOM 578 N GLN A 542 8.792 11.131 1.366 1.00 2.26 N ATOM 579 CA GLN A 542 8.838 12.317 0.521 1.00 3.48 C ATOM 580 C GLN A 542 8.783 13.587 1.367 1.00 4.16 C ATOM 581 O GLN A 542 7.751 13.916 1.956 1.00 4.68 O ATOM 582 CB GLN A 542 7.672 12.268 -0.470 1.00 4.15 C ATOM 583 CG GLN A 542 7.564 13.474 -1.385 1.00 5.05 C ATOM 584 CD GLN A 542 6.442 13.326 -2.398 1.00 5.83 C ATOM 585 OE1 GLN A 542 5.413 12.569 -2.037 1.00 6.33 O flip ATOM 586 NE2 GLN A 542 6.499 13.883 -3.494 1.00 6.20 N flip ATOM 0 H GLN A 542 8.067 10.465 1.100 1.00 2.26 H new ATOM 0 HA GLN A 542 9.778 12.333 -0.031 1.00 3.48 H new ATOM 0 HB2 GLN A 542 7.772 11.372 -1.083 1.00 4.15 H new ATOM 0 HB3 GLN A 542 6.742 12.169 0.090 1.00 4.15 H new ATOM 0 HG2 GLN A 542 7.395 14.369 -0.786 1.00 5.05 H new ATOM 0 HG3 GLN A 542 8.509 13.616 -1.910 1.00 5.05 H new ATOM 0 HE21 GLN A 542 7.308 14.457 -3.733 1.00 6.20 H new ATOM 0 HE22 GLN A 542 5.737 13.771 -4.163 1.00 6.20 H new ATOM 595 N SER A 543 9.908 14.279 1.443 1.00 4.49 N ATOM 596 CA SER A 543 10.023 15.470 2.263 1.00 5.43 C ATOM 597 C SER A 543 10.989 16.472 1.639 1.00 6.28 C ATOM 598 O SER A 543 11.962 16.085 0.987 1.00 6.92 O ATOM 599 CB SER A 543 10.493 15.075 3.666 1.00 5.60 C ATOM 600 OG SER A 543 11.548 14.125 3.602 1.00 5.36 O ATOM 0 H SER A 543 10.761 14.032 0.941 1.00 4.49 H new ATOM 0 HA SER A 543 9.046 15.949 2.329 1.00 5.43 H new ATOM 0 HB2 SER A 543 10.830 15.962 4.203 1.00 5.60 H new ATOM 0 HB3 SER A 543 9.658 14.659 4.229 1.00 5.60 H new ATOM 0 HG SER A 543 11.185 13.250 3.351 1.00 5.36 H new ATOM 606 N ALA A 544 10.709 17.753 1.827 1.00 6.57 N ATOM 607 CA ALA A 544 11.571 18.802 1.315 1.00 7.59 C ATOM 608 C ALA A 544 12.302 19.484 2.463 1.00 8.26 C ATOM 609 O ALA A 544 11.792 20.501 2.979 1.00 8.83 O ATOM 610 CB ALA A 544 10.760 19.810 0.516 1.00 7.78 C ATOM 611 OXT ALA A 544 13.364 18.979 2.869 1.00 8.43 O ATOM 0 H ALA A 544 9.889 18.089 2.332 1.00 6.57 H new ATOM 0 HA ALA A 544 12.312 18.358 0.650 1.00 7.59 H new ATOM 0 HB1 ALA A 544 11.420 20.591 0.138 1.00 7.78 H new ATOM 0 HB2 ALA A 544 10.277 19.307 -0.322 1.00 7.78 H new ATOM 0 HB3 ALA A 544 10.000 20.256 1.158 1.00 7.78 H new TER 617 ALA A 544 HETATM 618 ZN ZN A 601 -1.438 -7.456 -0.956 1.00 0.28 ZN HETATM 619 ZN ZN A 602 6.037 4.228 1.712 1.00 0.32 ZN