USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 269 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 516 THR OG1 : rot 180:sc= -0.0767 USER MOD Set 1.2: A 529 GLN : amide:sc= -2.17! C(o=-2.2!,f=-6.8!) USER MOD Set 2.1: A 515 CYS SG : rot -173:sc= 0.705 USER MOD Set 2.2: A 518 CYS SG : rot -60:sc= 0.754 USER MOD Set 2.3: A 536 HIS : no HD1:sc= -1.83! K(o=-1.2!,f=-1.8) USER MOD Set 2.4: A 540 CYS SG : rot 31:sc= -0.843 USER MOD Set 3.1: A 504 CYS SG : rot -152:sc= 0.0608 USER MOD Set 3.2: A 506 ASN :FLIP amide:sc= -1.4 F(o=-2.9!,f=1.1) USER MOD Set 3.3: A 507 CYS SG : rot 112:sc= 0.622 USER MOD Set 3.4: A 524 CYS SG : rot -35:sc= 0.0521 USER MOD Set 3.5: A 528 CYS SG : rot -57:sc= 1.81 USER MOD Single : A 503 SER OG : rot 145:sc= 0.306 USER MOD Single : A 512 MET CE :methyl -135:sc= 0 (180deg=-0.266) USER MOD Single : A 513 SER OG : rot 180:sc= 0 USER MOD Single : A 519 HIS : no HE2:sc= -2.65 K(o=-2.6,f=-3.7) USER MOD Single : A 520 LYS NZ :NH3+ -160:sc= -0.919 (180deg=-1.76!) USER MOD Single : A 522 ASN :FLIP amide:sc= -0.0187 F(o=-2!,f=-0.019) USER MOD Single : A 523 TYR OH : rot 180:sc= 0 USER MOD Single : A 525 SER OG : rot -130:sc= 0.0958 USER MOD Single : A 526 THR OG1 : rot 180:sc= 0 USER MOD Single : A 531 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 534 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.032) USER MOD Single : A 537 GLN :FLIP amide:sc= 0 F(o=-0.81,f=0) USER MOD Single : A 538 HIS :FLIP no HE2:sc= -0.0803 F(o=-1.3,f=-0.08) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 503 -8.650 -1.336 -0.328 1.00 0.95 N ATOM 2 CA SER A 503 -7.855 -2.306 0.380 1.00 0.77 C ATOM 3 C SER A 503 -6.407 -2.215 -0.072 1.00 0.65 C ATOM 4 O SER A 503 -5.901 -1.112 -0.291 1.00 0.91 O ATOM 5 CB SER A 503 -8.430 -3.696 0.130 1.00 0.84 C ATOM 6 OG SER A 503 -8.615 -3.933 -1.258 1.00 1.32 O ATOM 0 HA SER A 503 -7.882 -2.106 1.451 1.00 0.77 H new ATOM 0 HB2 SER A 503 -7.760 -4.449 0.544 1.00 0.84 H new ATOM 0 HB3 SER A 503 -9.383 -3.797 0.649 1.00 0.84 H new ATOM 0 HG SER A 503 -8.433 -4.875 -1.456 1.00 1.32 H new ATOM 12 N CYS A 504 -5.735 -3.360 -0.186 1.00 0.45 N ATOM 13 CA CYS A 504 -4.393 -3.389 -0.729 1.00 0.34 C ATOM 14 C CYS A 504 -4.388 -2.683 -2.075 1.00 0.38 C ATOM 15 O CYS A 504 -5.250 -2.935 -2.921 1.00 0.47 O ATOM 16 CB CYS A 504 -3.887 -4.831 -0.898 1.00 0.25 C ATOM 17 SG CYS A 504 -2.118 -4.922 -1.343 1.00 0.27 S ATOM 0 H CYS A 504 -6.102 -4.271 0.091 1.00 0.45 H new ATOM 0 HA CYS A 504 -3.726 -2.880 -0.033 1.00 0.34 H new ATOM 0 HB2 CYS A 504 -4.051 -5.378 0.030 1.00 0.25 H new ATOM 0 HB3 CYS A 504 -4.476 -5.328 -1.669 1.00 0.25 H new ATOM 0 HG CYS A 504 -1.897 -6.007 -2.024 1.00 0.27 H new ATOM 22 N VAL A 505 -3.422 -1.803 -2.270 1.00 0.38 N ATOM 23 CA VAL A 505 -3.289 -1.074 -3.525 1.00 0.44 C ATOM 24 C VAL A 505 -2.661 -1.991 -4.582 1.00 0.50 C ATOM 25 O VAL A 505 -2.121 -1.542 -5.592 1.00 0.63 O ATOM 26 CB VAL A 505 -2.445 0.217 -3.333 1.00 0.44 C ATOM 27 CG1 VAL A 505 -2.520 1.116 -4.558 1.00 0.54 C ATOM 28 CG2 VAL A 505 -2.910 0.974 -2.098 1.00 0.45 C ATOM 0 H VAL A 505 -2.713 -1.573 -1.573 1.00 0.38 H new ATOM 0 HA VAL A 505 -4.278 -0.767 -3.864 1.00 0.44 H new ATOM 0 HB VAL A 505 -1.405 -0.082 -3.198 1.00 0.44 H new ATOM 0 HG11 VAL A 505 -1.919 2.010 -4.391 1.00 0.54 H new ATOM 0 HG12 VAL A 505 -2.139 0.580 -5.427 1.00 0.54 H new ATOM 0 HG13 VAL A 505 -3.556 1.404 -4.735 1.00 0.54 H new ATOM 0 HG21 VAL A 505 -2.310 1.876 -1.976 1.00 0.45 H new ATOM 0 HG22 VAL A 505 -3.958 1.249 -2.213 1.00 0.45 H new ATOM 0 HG23 VAL A 505 -2.795 0.341 -1.218 1.00 0.45 H new ATOM 38 N ASN A 506 -2.751 -3.294 -4.338 1.00 0.50 N ATOM 39 CA ASN A 506 -2.126 -4.271 -5.218 1.00 0.58 C ATOM 40 C ASN A 506 -2.899 -5.599 -5.273 1.00 0.57 C ATOM 41 O ASN A 506 -3.020 -6.186 -6.348 1.00 0.67 O ATOM 42 CB ASN A 506 -0.663 -4.502 -4.808 1.00 0.59 C ATOM 43 CG ASN A 506 0.045 -5.512 -5.697 1.00 0.74 C ATOM 44 OD1 ASN A 506 1.026 -6.203 -5.145 1.00 1.40 O flip ATOM 45 ND2 ASN A 506 -0.276 -5.656 -6.877 1.00 1.28 N flip ATOM 0 H ASN A 506 -3.248 -3.695 -3.543 1.00 0.50 H new ATOM 0 HA ASN A 506 -2.150 -3.857 -6.226 1.00 0.58 H new ATOM 0 HB2 ASN A 506 -0.126 -3.554 -4.844 1.00 0.59 H new ATOM 0 HB3 ASN A 506 -0.630 -4.848 -3.775 1.00 0.59 H new ATOM 0 HD21 ASN A 506 -1.039 -5.104 -7.269 1.00 1.28 H new ATOM 0 HD22 ASN A 506 0.221 -6.327 -7.463 1.00 1.28 H new ATOM 52 N CYS A 507 -3.464 -6.068 -4.153 1.00 0.50 N ATOM 53 CA CYS A 507 -4.118 -7.383 -4.173 1.00 0.56 C ATOM 54 C CYS A 507 -5.484 -7.405 -3.475 1.00 0.65 C ATOM 55 O CYS A 507 -6.500 -7.046 -4.069 1.00 0.81 O ATOM 56 CB CYS A 507 -3.233 -8.464 -3.557 1.00 0.60 C ATOM 57 SG CYS A 507 -1.495 -7.992 -3.350 1.00 0.54 S ATOM 0 H CYS A 507 -3.483 -5.581 -3.257 1.00 0.50 H new ATOM 0 HA CYS A 507 -4.281 -7.593 -5.230 1.00 0.56 H new ATOM 0 HB2 CYS A 507 -3.640 -8.736 -2.583 1.00 0.60 H new ATOM 0 HB3 CYS A 507 -3.281 -9.355 -4.183 1.00 0.60 H new ATOM 0 HG CYS A 507 -1.219 -7.896 -2.083 1.00 0.54 H new ATOM 62 N GLY A 508 -5.499 -7.818 -2.206 1.00 0.66 N ATOM 63 CA GLY A 508 -6.742 -8.238 -1.583 1.00 0.84 C ATOM 64 C GLY A 508 -7.106 -7.516 -0.307 1.00 0.72 C ATOM 65 O GLY A 508 -7.860 -6.550 -0.331 1.00 1.20 O ATOM 0 H GLY A 508 -4.677 -7.868 -1.604 1.00 0.66 H new ATOM 0 HA2 GLY A 508 -7.552 -8.103 -2.300 1.00 0.84 H new ATOM 0 HA3 GLY A 508 -6.679 -9.305 -1.371 1.00 0.84 H new ATOM 69 N ARG A 509 -6.584 -8.036 0.803 1.00 0.81 N ATOM 70 CA ARG A 509 -6.948 -7.603 2.159 1.00 1.00 C ATOM 71 C ARG A 509 -6.945 -6.088 2.307 1.00 0.78 C ATOM 72 O ARG A 509 -6.234 -5.379 1.597 1.00 0.64 O ATOM 73 CB ARG A 509 -5.963 -8.183 3.170 1.00 1.37 C ATOM 74 CG ARG A 509 -5.718 -9.671 3.020 1.00 1.95 C ATOM 75 CD ARG A 509 -4.545 -10.100 3.880 1.00 2.44 C ATOM 76 NE ARG A 509 -4.227 -11.515 3.718 1.00 3.01 N ATOM 77 CZ ARG A 509 -3.313 -11.984 2.868 1.00 3.95 C ATOM 78 NH1 ARG A 509 -2.664 -11.165 2.044 1.00 4.43 N ATOM 79 NH2 ARG A 509 -3.050 -13.281 2.837 1.00 4.80 N ATOM 0 H ARG A 509 -5.887 -8.780 0.790 1.00 0.81 H new ATOM 0 HA ARG A 509 -7.959 -7.965 2.343 1.00 1.00 H new ATOM 0 HB2 ARG A 509 -5.012 -7.659 3.075 1.00 1.37 H new ATOM 0 HB3 ARG A 509 -6.335 -7.988 4.176 1.00 1.37 H new ATOM 0 HG2 ARG A 509 -6.611 -10.225 3.309 1.00 1.95 H new ATOM 0 HG3 ARG A 509 -5.519 -9.910 1.975 1.00 1.95 H new ATOM 0 HD2 ARG A 509 -3.671 -9.502 3.623 1.00 2.44 H new ATOM 0 HD3 ARG A 509 -4.772 -9.899 4.927 1.00 2.44 H new ATOM 0 HE ARG A 509 -4.736 -12.188 4.291 1.00 3.01 H new ATOM 0 HH11 ARG A 509 -2.863 -10.165 2.058 1.00 4.43 H new ATOM 0 HH12 ARG A 509 -1.967 -11.538 1.399 1.00 4.43 H new ATOM 0 HH21 ARG A 509 -3.546 -13.917 3.462 1.00 4.80 H new ATOM 0 HH22 ARG A 509 -2.352 -13.644 2.188 1.00 4.80 H new ATOM 93 N GLU A 510 -7.705 -5.613 3.283 1.00 0.87 N ATOM 94 CA GLU A 510 -7.835 -4.188 3.559 1.00 0.88 C ATOM 95 C GLU A 510 -6.611 -3.655 4.302 1.00 0.83 C ATOM 96 O GLU A 510 -6.678 -2.612 4.956 1.00 1.35 O ATOM 97 CB GLU A 510 -9.124 -3.891 4.347 1.00 1.08 C ATOM 98 CG GLU A 510 -9.359 -4.787 5.560 1.00 1.42 C ATOM 99 CD GLU A 510 -9.834 -6.178 5.184 1.00 2.04 C ATOM 100 OE1 GLU A 510 -11.045 -6.357 4.936 1.00 2.18 O ATOM 101 OE2 GLU A 510 -8.993 -7.098 5.117 1.00 2.82 O ATOM 0 H GLU A 510 -8.251 -6.206 3.908 1.00 0.87 H new ATOM 0 HA GLU A 510 -7.898 -3.672 2.601 1.00 0.88 H new ATOM 0 HB2 GLU A 510 -9.097 -2.853 4.680 1.00 1.08 H new ATOM 0 HB3 GLU A 510 -9.975 -3.988 3.672 1.00 1.08 H new ATOM 0 HG2 GLU A 510 -8.434 -4.867 6.131 1.00 1.42 H new ATOM 0 HG3 GLU A 510 -10.097 -4.321 6.212 1.00 1.42 H new ATOM 108 N ALA A 511 -5.510 -4.409 4.202 1.00 0.56 N ATOM 109 CA ALA A 511 -4.206 -4.026 4.741 1.00 0.49 C ATOM 110 C ALA A 511 -4.128 -4.225 6.246 1.00 0.47 C ATOM 111 O ALA A 511 -5.111 -4.062 6.970 1.00 0.69 O ATOM 112 CB ALA A 511 -3.859 -2.591 4.378 1.00 0.66 C ATOM 0 H ALA A 511 -5.503 -5.316 3.736 1.00 0.56 H new ATOM 0 HA ALA A 511 -3.471 -4.687 4.282 1.00 0.49 H new ATOM 0 HB1 ALA A 511 -2.884 -2.336 4.793 1.00 0.66 H new ATOM 0 HB2 ALA A 511 -3.830 -2.487 3.293 1.00 0.66 H new ATOM 0 HB3 ALA A 511 -4.614 -1.920 4.787 1.00 0.66 H new ATOM 118 N MET A 512 -2.939 -4.586 6.702 1.00 0.46 N ATOM 119 CA MET A 512 -2.673 -4.753 8.119 1.00 0.54 C ATOM 120 C MET A 512 -2.145 -3.438 8.658 1.00 0.47 C ATOM 121 O MET A 512 -2.770 -2.796 9.502 1.00 0.51 O ATOM 122 CB MET A 512 -1.641 -5.862 8.344 1.00 0.73 C ATOM 123 CG MET A 512 -1.980 -7.170 7.648 1.00 0.86 C ATOM 124 SD MET A 512 -0.663 -8.393 7.785 1.00 1.15 S ATOM 125 CE MET A 512 -1.303 -9.683 6.719 1.00 2.04 C ATOM 0 H MET A 512 -2.135 -4.770 6.102 1.00 0.46 H new ATOM 0 HA MET A 512 -3.590 -5.035 8.637 1.00 0.54 H new ATOM 0 HB2 MET A 512 -0.669 -5.516 7.993 1.00 0.73 H new ATOM 0 HB3 MET A 512 -1.547 -6.045 9.414 1.00 0.73 H new ATOM 0 HG2 MET A 512 -2.895 -7.578 8.077 1.00 0.86 H new ATOM 0 HG3 MET A 512 -2.181 -6.975 6.595 1.00 0.86 H new ATOM 0 HE1 MET A 512 -1.184 -10.650 7.207 1.00 2.04 H new ATOM 0 HE2 MET A 512 -2.360 -9.503 6.524 1.00 2.04 H new ATOM 0 HE3 MET A 512 -0.755 -9.682 5.777 1.00 2.04 H new ATOM 135 N SER A 513 -0.990 -3.046 8.151 1.00 0.42 N ATOM 136 CA SER A 513 -0.424 -1.747 8.437 1.00 0.37 C ATOM 137 C SER A 513 -0.294 -0.934 7.163 1.00 0.29 C ATOM 138 O SER A 513 -0.530 -1.431 6.058 1.00 0.34 O ATOM 139 CB SER A 513 0.948 -1.879 9.088 1.00 0.44 C ATOM 140 OG SER A 513 1.739 -2.852 8.423 1.00 0.99 O ATOM 0 H SER A 513 -0.421 -3.621 7.530 1.00 0.42 H new ATOM 0 HA SER A 513 -1.096 -1.239 9.128 1.00 0.37 H new ATOM 0 HB2 SER A 513 1.458 -0.916 9.067 1.00 0.44 H new ATOM 0 HB3 SER A 513 0.831 -2.155 10.136 1.00 0.44 H new ATOM 0 HG SER A 513 2.614 -2.916 8.859 1.00 0.99 H new ATOM 146 N GLU A 514 0.068 0.320 7.336 1.00 0.28 N ATOM 147 CA GLU A 514 0.416 1.184 6.231 1.00 0.25 C ATOM 148 C GLU A 514 1.908 1.033 5.954 1.00 0.26 C ATOM 149 O GLU A 514 2.648 0.646 6.860 1.00 0.33 O ATOM 150 CB GLU A 514 0.079 2.618 6.600 1.00 0.29 C ATOM 151 CG GLU A 514 -1.355 2.781 7.049 1.00 0.42 C ATOM 152 CD GLU A 514 -1.617 4.108 7.736 1.00 0.73 C ATOM 153 OE1 GLU A 514 -0.947 4.401 8.747 1.00 0.96 O ATOM 154 OE2 GLU A 514 -2.474 4.878 7.245 1.00 0.98 O ATOM 0 H GLU A 514 0.129 0.769 8.250 1.00 0.28 H new ATOM 0 HA GLU A 514 -0.143 0.916 5.335 1.00 0.25 H new ATOM 0 HB2 GLU A 514 0.745 2.951 7.396 1.00 0.29 H new ATOM 0 HB3 GLU A 514 0.262 3.263 5.741 1.00 0.29 H new ATOM 0 HG2 GLU A 514 -2.013 2.690 6.184 1.00 0.42 H new ATOM 0 HG3 GLU A 514 -1.611 1.969 7.730 1.00 0.42 H new ATOM 161 N CYS A 515 2.338 1.313 4.716 1.00 0.26 N ATOM 162 CA CYS A 515 3.758 1.237 4.343 1.00 0.29 C ATOM 163 C CYS A 515 4.628 1.815 5.447 1.00 0.28 C ATOM 164 O CYS A 515 4.603 3.011 5.690 1.00 0.27 O ATOM 165 CB CYS A 515 4.002 1.998 3.032 1.00 0.32 C ATOM 166 SG CYS A 515 5.760 2.218 2.586 1.00 0.38 S ATOM 0 H CYS A 515 1.721 1.595 3.954 1.00 0.26 H new ATOM 0 HA CYS A 515 4.023 0.189 4.200 1.00 0.29 H new ATOM 0 HB2 CYS A 515 3.500 1.468 2.222 1.00 0.32 H new ATOM 0 HB3 CYS A 515 3.536 2.980 3.107 1.00 0.32 H new ATOM 0 HG CYS A 515 5.851 3.001 1.552 1.00 0.38 H new ATOM 171 N THR A 516 5.407 0.970 6.103 1.00 0.30 N ATOM 172 CA THR A 516 6.108 1.363 7.318 1.00 0.31 C ATOM 173 C THR A 516 7.164 2.440 7.067 1.00 0.39 C ATOM 174 O THR A 516 7.778 2.948 8.005 1.00 0.67 O ATOM 175 CB THR A 516 6.755 0.146 7.998 1.00 0.36 C ATOM 176 OG1 THR A 516 7.666 -0.500 7.097 1.00 0.53 O ATOM 177 CG2 THR A 516 5.686 -0.842 8.441 1.00 0.63 C ATOM 0 H THR A 516 5.571 0.005 5.815 1.00 0.30 H new ATOM 0 HA THR A 516 5.356 1.789 7.981 1.00 0.31 H new ATOM 0 HB THR A 516 7.304 0.492 8.874 1.00 0.36 H new ATOM 0 HG1 THR A 516 8.073 -1.273 7.542 1.00 0.53 H new ATOM 0 HG21 THR A 516 6.159 -1.699 8.921 1.00 0.63 H new ATOM 0 HG22 THR A 516 5.012 -0.357 9.147 1.00 0.63 H new ATOM 0 HG23 THR A 516 5.120 -1.179 7.573 1.00 0.63 H new ATOM 185 N GLY A 517 7.360 2.796 5.806 1.00 0.34 N ATOM 186 CA GLY A 517 8.298 3.842 5.477 1.00 0.39 C ATOM 187 C GLY A 517 7.652 5.214 5.463 1.00 0.36 C ATOM 188 O GLY A 517 8.347 6.226 5.482 1.00 0.40 O ATOM 0 H GLY A 517 6.885 2.377 5.007 1.00 0.34 H new ATOM 0 HA2 GLY A 517 9.114 3.835 6.200 1.00 0.39 H new ATOM 0 HA3 GLY A 517 8.736 3.639 4.500 1.00 0.39 H new ATOM 192 N CYS A 518 6.324 5.261 5.445 1.00 0.33 N ATOM 193 CA CYS A 518 5.623 6.535 5.335 1.00 0.33 C ATOM 194 C CYS A 518 4.198 6.458 5.882 1.00 0.28 C ATOM 195 O CYS A 518 3.694 7.403 6.492 1.00 0.31 O ATOM 196 CB CYS A 518 5.570 6.947 3.875 1.00 0.34 C ATOM 197 SG CYS A 518 4.626 5.785 2.833 1.00 0.31 S ATOM 0 H CYS A 518 5.718 4.443 5.504 1.00 0.33 H new ATOM 0 HA CYS A 518 6.169 7.268 5.929 1.00 0.33 H new ATOM 0 HB2 CYS A 518 5.122 7.938 3.800 1.00 0.34 H new ATOM 0 HB3 CYS A 518 6.587 7.027 3.490 1.00 0.34 H new ATOM 0 HG CYS A 518 5.180 4.610 2.882 1.00 0.31 H new ATOM 202 N HIS A 519 3.573 5.309 5.637 1.00 0.25 N ATOM 203 CA HIS A 519 2.167 5.052 5.939 1.00 0.23 C ATOM 204 C HIS A 519 1.274 5.898 5.040 1.00 0.25 C ATOM 205 O HIS A 519 0.131 6.192 5.377 1.00 0.30 O ATOM 206 CB HIS A 519 1.815 5.280 7.420 1.00 0.25 C ATOM 207 CG HIS A 519 2.516 4.375 8.382 1.00 0.24 C ATOM 208 ND1 HIS A 519 1.903 3.870 9.506 1.00 0.27 N ATOM 209 CD2 HIS A 519 3.769 3.886 8.391 1.00 0.27 C ATOM 210 CE1 HIS A 519 2.757 3.110 10.165 1.00 0.30 C ATOM 211 NE2 HIS A 519 3.899 3.103 9.511 1.00 0.31 N ATOM 0 H HIS A 519 4.043 4.510 5.212 1.00 0.25 H new ATOM 0 HA HIS A 519 1.990 3.995 5.740 1.00 0.23 H new ATOM 0 HB2 HIS A 519 2.049 6.313 7.679 1.00 0.25 H new ATOM 0 HB3 HIS A 519 0.739 5.156 7.546 1.00 0.25 H new ATOM 0 HD1 HIS A 519 0.940 4.054 9.786 1.00 0.27 H new ATOM 0 HD2 HIS A 519 4.533 4.075 7.652 1.00 0.27 H new ATOM 0 HE1 HIS A 519 2.553 2.583 11.085 1.00 0.30 H new ATOM 220 N LYS A 520 1.808 6.274 3.878 1.00 0.25 N ATOM 221 CA LYS A 520 1.062 7.064 2.903 1.00 0.28 C ATOM 222 C LYS A 520 0.213 6.164 2.014 1.00 0.28 C ATOM 223 O LYS A 520 -0.640 6.641 1.266 1.00 0.35 O ATOM 224 CB LYS A 520 2.010 7.883 2.029 1.00 0.32 C ATOM 225 CG LYS A 520 2.831 8.893 2.807 1.00 0.46 C ATOM 226 CD LYS A 520 3.823 9.628 1.912 1.00 0.72 C ATOM 227 CE LYS A 520 3.221 10.864 1.253 1.00 1.38 C ATOM 228 NZ LYS A 520 2.056 10.559 0.380 1.00 2.27 N ATOM 0 H LYS A 520 2.759 6.042 3.590 1.00 0.25 H new ATOM 0 HA LYS A 520 0.410 7.740 3.457 1.00 0.28 H new ATOM 0 HB2 LYS A 520 2.684 7.206 1.505 1.00 0.32 H new ATOM 0 HB3 LYS A 520 1.430 8.407 1.269 1.00 0.32 H new ATOM 0 HG2 LYS A 520 2.165 9.615 3.281 1.00 0.46 H new ATOM 0 HG3 LYS A 520 3.370 8.384 3.606 1.00 0.46 H new ATOM 0 HD2 LYS A 520 4.690 9.923 2.504 1.00 0.72 H new ATOM 0 HD3 LYS A 520 4.181 8.948 1.139 1.00 0.72 H new ATOM 0 HE2 LYS A 520 2.911 11.565 2.028 1.00 1.38 H new ATOM 0 HE3 LYS A 520 3.989 11.362 0.661 1.00 1.38 H new ATOM 0 HZ1 LYS A 520 1.906 11.344 -0.285 1.00 2.27 H new ATOM 0 HZ2 LYS A 520 2.240 9.685 -0.152 1.00 2.27 H new ATOM 0 HZ3 LYS A 520 1.206 10.435 0.966 1.00 2.27 H new ATOM 242 N VAL A 521 0.443 4.859 2.112 1.00 0.26 N ATOM 243 CA VAL A 521 -0.251 3.863 1.304 1.00 0.28 C ATOM 244 C VAL A 521 -0.369 2.596 2.137 1.00 0.23 C ATOM 245 O VAL A 521 0.207 2.523 3.225 1.00 0.23 O ATOM 246 CB VAL A 521 0.491 3.527 -0.015 1.00 0.32 C ATOM 247 CG1 VAL A 521 0.554 4.732 -0.942 1.00 0.41 C ATOM 248 CG2 VAL A 521 1.887 3.001 0.273 1.00 0.31 C ATOM 0 H VAL A 521 1.122 4.460 2.760 1.00 0.26 H new ATOM 0 HA VAL A 521 -1.223 4.270 1.026 1.00 0.28 H new ATOM 0 HB VAL A 521 -0.076 2.747 -0.523 1.00 0.32 H new ATOM 0 HG11 VAL A 521 1.081 4.460 -1.857 1.00 0.41 H new ATOM 0 HG12 VAL A 521 -0.458 5.055 -1.188 1.00 0.41 H new ATOM 0 HG13 VAL A 521 1.084 5.545 -0.446 1.00 0.41 H new ATOM 0 HG21 VAL A 521 2.390 2.771 -0.666 1.00 0.31 H new ATOM 0 HG22 VAL A 521 2.456 3.757 0.814 1.00 0.31 H new ATOM 0 HG23 VAL A 521 1.818 2.097 0.878 1.00 0.31 H new ATOM 258 N ASN A 522 -1.078 1.599 1.643 1.00 0.26 N ATOM 259 CA ASN A 522 -1.285 0.382 2.414 1.00 0.25 C ATOM 260 C ASN A 522 -1.349 -0.835 1.509 1.00 0.25 C ATOM 261 O ASN A 522 -1.767 -0.743 0.354 1.00 0.30 O ATOM 262 CB ASN A 522 -2.570 0.486 3.246 1.00 0.32 C ATOM 263 CG ASN A 522 -3.809 0.683 2.389 1.00 0.45 C ATOM 264 OD1 ASN A 522 -4.444 -0.408 1.994 1.00 0.88 O flip ATOM 265 ND2 ASN A 522 -4.193 1.814 2.088 1.00 1.19 N flip ATOM 0 H ASN A 522 -1.517 1.604 0.722 1.00 0.26 H new ATOM 0 HA ASN A 522 -0.435 0.264 3.087 1.00 0.25 H new ATOM 0 HB2 ASN A 522 -2.686 -0.419 3.843 1.00 0.32 H new ATOM 0 HB3 ASN A 522 -2.480 1.318 3.944 1.00 0.32 H new ATOM 0 HD21 ASN A 522 -3.676 2.631 2.412 1.00 1.19 H new ATOM 0 HD22 ASN A 522 -5.028 1.933 1.515 1.00 1.19 H new ATOM 272 N TYR A 523 -0.927 -1.971 2.039 1.00 0.28 N ATOM 273 CA TYR A 523 -0.930 -3.213 1.287 1.00 0.25 C ATOM 274 C TYR A 523 -1.459 -4.351 2.153 1.00 0.25 C ATOM 275 O TYR A 523 -1.295 -4.325 3.375 1.00 0.40 O ATOM 276 CB TYR A 523 0.478 -3.538 0.772 1.00 0.36 C ATOM 277 CG TYR A 523 1.039 -2.492 -0.171 1.00 0.47 C ATOM 278 CD1 TYR A 523 1.772 -1.416 0.311 1.00 0.61 C ATOM 279 CD2 TYR A 523 0.835 -2.584 -1.542 1.00 0.55 C ATOM 280 CE1 TYR A 523 2.285 -0.461 -0.544 1.00 0.73 C ATOM 281 CE2 TYR A 523 1.347 -1.633 -2.405 1.00 0.68 C ATOM 282 CZ TYR A 523 2.070 -0.572 -1.900 1.00 0.75 C ATOM 283 OH TYR A 523 2.583 0.377 -2.755 1.00 0.89 O ATOM 0 H TYR A 523 -0.576 -2.058 2.993 1.00 0.28 H new ATOM 0 HA TYR A 523 -1.588 -3.095 0.426 1.00 0.25 H new ATOM 0 HB2 TYR A 523 1.151 -3.645 1.623 1.00 0.36 H new ATOM 0 HB3 TYR A 523 0.455 -4.500 0.261 1.00 0.36 H new ATOM 0 HD1 TYR A 523 1.944 -1.324 1.373 1.00 0.61 H new ATOM 0 HD2 TYR A 523 0.267 -3.412 -1.940 1.00 0.55 H new ATOM 0 HE1 TYR A 523 2.853 0.370 -0.151 1.00 0.73 H new ATOM 0 HE2 TYR A 523 1.182 -1.720 -3.469 1.00 0.68 H new ATOM 0 HH TYR A 523 2.342 0.151 -3.678 1.00 0.89 H new ATOM 293 N CYS A 524 -2.115 -5.321 1.528 1.00 0.15 N ATOM 294 CA CYS A 524 -2.737 -6.418 2.255 1.00 0.18 C ATOM 295 C CYS A 524 -1.712 -7.159 3.114 1.00 0.23 C ATOM 296 O CYS A 524 -1.939 -7.416 4.299 1.00 0.36 O ATOM 297 CB CYS A 524 -3.437 -7.376 1.289 1.00 0.26 C ATOM 298 SG CYS A 524 -2.362 -8.370 0.222 1.00 0.32 S ATOM 0 H CYS A 524 -2.230 -5.369 0.516 1.00 0.15 H new ATOM 0 HA CYS A 524 -3.489 -5.998 2.923 1.00 0.18 H new ATOM 0 HB2 CYS A 524 -4.061 -8.053 1.872 1.00 0.26 H new ATOM 0 HB3 CYS A 524 -4.105 -6.794 0.654 1.00 0.26 H new ATOM 0 HG CYS A 524 -1.313 -7.675 -0.105 1.00 0.32 H new ATOM 303 N SER A 525 -0.581 -7.475 2.506 1.00 0.20 N ATOM 304 CA SER A 525 0.491 -8.168 3.191 1.00 0.25 C ATOM 305 C SER A 525 1.804 -7.399 3.046 1.00 0.25 C ATOM 306 O SER A 525 1.835 -6.320 2.454 1.00 0.25 O ATOM 307 CB SER A 525 0.625 -9.594 2.653 1.00 0.32 C ATOM 308 OG SER A 525 1.552 -10.356 3.410 1.00 1.18 O ATOM 0 H SER A 525 -0.383 -7.259 1.529 1.00 0.20 H new ATOM 0 HA SER A 525 0.252 -8.225 4.253 1.00 0.25 H new ATOM 0 HB2 SER A 525 -0.349 -10.083 2.672 1.00 0.32 H new ATOM 0 HB3 SER A 525 0.945 -9.561 1.612 1.00 0.32 H new ATOM 0 HG SER A 525 2.186 -10.795 2.805 1.00 1.18 H new ATOM 314 N THR A 526 2.883 -7.943 3.591 1.00 0.29 N ATOM 315 CA THR A 526 4.182 -7.299 3.518 1.00 0.32 C ATOM 316 C THR A 526 4.765 -7.328 2.101 1.00 0.28 C ATOM 317 O THR A 526 5.382 -6.353 1.660 1.00 0.29 O ATOM 318 CB THR A 526 5.165 -7.990 4.479 1.00 0.40 C ATOM 319 OG1 THR A 526 4.570 -8.106 5.780 1.00 0.46 O ATOM 320 CG2 THR A 526 6.470 -7.213 4.583 1.00 0.45 C ATOM 0 H THR A 526 2.882 -8.833 4.090 1.00 0.29 H new ATOM 0 HA THR A 526 4.040 -6.257 3.804 1.00 0.32 H new ATOM 0 HB THR A 526 5.386 -8.981 4.084 1.00 0.40 H new ATOM 0 HG1 THR A 526 5.198 -8.548 6.389 1.00 0.46 H new ATOM 0 HG21 THR A 526 7.145 -7.725 5.269 1.00 0.45 H new ATOM 0 HG22 THR A 526 6.934 -7.148 3.599 1.00 0.45 H new ATOM 0 HG23 THR A 526 6.267 -6.209 4.956 1.00 0.45 H new ATOM 328 N PHE A 527 4.554 -8.433 1.383 1.00 0.28 N ATOM 329 CA PHE A 527 5.220 -8.640 0.098 1.00 0.28 C ATOM 330 C PHE A 527 4.907 -7.533 -0.906 1.00 0.27 C ATOM 331 O PHE A 527 5.812 -7.046 -1.580 1.00 0.28 O ATOM 332 CB PHE A 527 4.917 -10.030 -0.496 1.00 0.33 C ATOM 333 CG PHE A 527 3.462 -10.394 -0.614 1.00 0.34 C ATOM 334 CD1 PHE A 527 2.701 -9.959 -1.687 1.00 0.40 C ATOM 335 CD2 PHE A 527 2.864 -11.200 0.340 1.00 0.37 C ATOM 336 CE1 PHE A 527 1.369 -10.312 -1.803 1.00 0.44 C ATOM 337 CE2 PHE A 527 1.537 -11.562 0.228 1.00 0.42 C ATOM 338 CZ PHE A 527 0.788 -11.115 -0.844 1.00 0.44 C ATOM 0 H PHE A 527 3.933 -9.191 1.667 1.00 0.28 H new ATOM 0 HA PHE A 527 6.290 -8.596 0.303 1.00 0.28 H new ATOM 0 HB2 PHE A 527 5.366 -10.085 -1.487 1.00 0.33 H new ATOM 0 HB3 PHE A 527 5.410 -10.782 0.120 1.00 0.33 H new ATOM 0 HD1 PHE A 527 3.154 -9.336 -2.443 1.00 0.40 H new ATOM 0 HD2 PHE A 527 3.443 -11.550 1.182 1.00 0.37 H new ATOM 0 HE1 PHE A 527 0.786 -9.960 -2.641 1.00 0.44 H new ATOM 0 HE2 PHE A 527 1.084 -12.194 0.978 1.00 0.42 H new ATOM 0 HZ PHE A 527 -0.252 -11.394 -0.931 1.00 0.44 H new ATOM 348 N CYS A 528 3.651 -7.106 -0.982 1.00 0.30 N ATOM 349 CA CYS A 528 3.265 -6.065 -1.916 1.00 0.40 C ATOM 350 C CYS A 528 3.918 -4.743 -1.552 1.00 0.37 C ATOM 351 O CYS A 528 4.309 -3.968 -2.420 1.00 0.40 O ATOM 352 CB CYS A 528 1.759 -5.907 -1.894 1.00 0.55 C ATOM 353 SG CYS A 528 0.921 -7.023 -0.735 1.00 0.39 S ATOM 0 H CYS A 528 2.888 -7.466 -0.408 1.00 0.30 H new ATOM 0 HA CYS A 528 3.597 -6.351 -2.914 1.00 0.40 H new ATOM 0 HB2 CYS A 528 1.515 -4.877 -1.633 1.00 0.55 H new ATOM 0 HB3 CYS A 528 1.370 -6.082 -2.897 1.00 0.55 H new ATOM 0 HG CYS A 528 1.220 -8.254 -1.025 1.00 0.39 H new ATOM 358 N GLN A 529 4.064 -4.517 -0.253 1.00 0.36 N ATOM 359 CA GLN A 529 4.586 -3.265 0.254 1.00 0.41 C ATOM 360 C GLN A 529 6.014 -3.084 -0.219 1.00 0.38 C ATOM 361 O GLN A 529 6.415 -2.000 -0.621 1.00 0.45 O ATOM 362 CB GLN A 529 4.528 -3.256 1.782 1.00 0.51 C ATOM 363 CG GLN A 529 4.968 -1.944 2.408 1.00 0.97 C ATOM 364 CD GLN A 529 4.968 -1.993 3.923 1.00 1.52 C ATOM 365 OE1 GLN A 529 5.759 -1.316 4.576 1.00 1.79 O ATOM 366 NE2 GLN A 529 4.077 -2.788 4.493 1.00 2.38 N ATOM 0 H GLN A 529 3.824 -5.195 0.471 1.00 0.36 H new ATOM 0 HA GLN A 529 3.979 -2.441 -0.122 1.00 0.41 H new ATOM 0 HB2 GLN A 529 3.508 -3.474 2.098 1.00 0.51 H new ATOM 0 HB3 GLN A 529 5.158 -4.059 2.164 1.00 0.51 H new ATOM 0 HG2 GLN A 529 5.969 -1.695 2.056 1.00 0.97 H new ATOM 0 HG3 GLN A 529 4.305 -1.146 2.074 1.00 0.97 H new ATOM 0 HE21 GLN A 529 3.438 -3.334 3.916 1.00 2.38 H new ATOM 0 HE22 GLN A 529 4.030 -2.855 5.510 1.00 2.38 H new ATOM 375 N ARG A 530 6.779 -4.162 -0.146 1.00 0.34 N ATOM 376 CA ARG A 530 8.169 -4.147 -0.586 1.00 0.36 C ATOM 377 C ARG A 530 8.297 -4.206 -2.110 1.00 0.34 C ATOM 378 O ARG A 530 9.058 -3.436 -2.696 1.00 0.41 O ATOM 379 CB ARG A 530 8.959 -5.270 0.087 1.00 0.46 C ATOM 380 CG ARG A 530 9.139 -5.028 1.576 1.00 1.12 C ATOM 381 CD ARG A 530 9.745 -3.656 1.826 1.00 1.73 C ATOM 382 NE ARG A 530 9.452 -3.154 3.166 1.00 2.33 N ATOM 383 CZ ARG A 530 8.871 -1.979 3.410 1.00 3.15 C ATOM 384 NH1 ARG A 530 8.513 -1.182 2.405 1.00 3.56 N ATOM 385 NH2 ARG A 530 8.647 -1.613 4.663 1.00 3.94 N ATOM 0 H ARG A 530 6.461 -5.062 0.215 1.00 0.34 H new ATOM 0 HA ARG A 530 8.599 -3.194 -0.277 1.00 0.36 H new ATOM 0 HB2 ARG A 530 8.443 -6.218 -0.066 1.00 0.46 H new ATOM 0 HB3 ARG A 530 9.937 -5.359 -0.386 1.00 0.46 H new ATOM 0 HG2 ARG A 530 8.176 -5.104 2.081 1.00 1.12 H new ATOM 0 HG3 ARG A 530 9.783 -5.799 2.000 1.00 1.12 H new ATOM 0 HD2 ARG A 530 10.825 -3.708 1.689 1.00 1.73 H new ATOM 0 HD3 ARG A 530 9.363 -2.953 1.086 1.00 1.73 H new ATOM 0 HE ARG A 530 9.707 -3.737 3.963 1.00 2.33 H new ATOM 0 HH11 ARG A 530 8.683 -1.469 1.441 1.00 3.56 H new ATOM 0 HH12 ARG A 530 8.069 -0.284 2.599 1.00 3.56 H new ATOM 0 HH21 ARG A 530 8.918 -2.228 5.430 1.00 3.94 H new ATOM 0 HH22 ARG A 530 8.203 -0.716 4.861 1.00 3.94 H new ATOM 399 N LYS A 531 7.551 -5.111 -2.743 1.00 0.32 N ATOM 400 CA LYS A 531 7.611 -5.282 -4.197 1.00 0.38 C ATOM 401 C LYS A 531 7.297 -3.981 -4.922 1.00 0.40 C ATOM 402 O LYS A 531 8.099 -3.476 -5.708 1.00 0.47 O ATOM 403 CB LYS A 531 6.614 -6.348 -4.657 1.00 0.47 C ATOM 404 CG LYS A 531 7.026 -7.777 -4.349 1.00 0.83 C ATOM 405 CD LYS A 531 5.921 -8.753 -4.723 1.00 1.48 C ATOM 406 CE LYS A 531 5.514 -8.605 -6.183 1.00 2.17 C ATOM 407 NZ LYS A 531 4.280 -9.369 -6.498 1.00 3.15 N ATOM 0 H LYS A 531 6.898 -5.738 -2.273 1.00 0.32 H new ATOM 0 HA LYS A 531 8.627 -5.593 -4.441 1.00 0.38 H new ATOM 0 HB2 LYS A 531 5.651 -6.152 -4.186 1.00 0.47 H new ATOM 0 HB3 LYS A 531 6.469 -6.250 -5.733 1.00 0.47 H new ATOM 0 HG2 LYS A 531 7.935 -8.024 -4.897 1.00 0.83 H new ATOM 0 HG3 LYS A 531 7.257 -7.872 -3.288 1.00 0.83 H new ATOM 0 HD2 LYS A 531 6.258 -9.773 -4.540 1.00 1.48 H new ATOM 0 HD3 LYS A 531 5.054 -8.585 -4.084 1.00 1.48 H new ATOM 0 HE2 LYS A 531 5.355 -7.551 -6.410 1.00 2.17 H new ATOM 0 HE3 LYS A 531 6.327 -8.950 -6.822 1.00 2.17 H new ATOM 0 HZ1 LYS A 531 4.039 -9.241 -7.501 1.00 3.15 H new ATOM 0 HZ2 LYS A 531 4.439 -10.379 -6.307 1.00 3.15 H new ATOM 0 HZ3 LYS A 531 3.497 -9.023 -5.907 1.00 3.15 H new ATOM 421 N ASP A 532 6.124 -3.443 -4.638 1.00 0.39 N ATOM 422 CA ASP A 532 5.617 -2.245 -5.293 1.00 0.49 C ATOM 423 C ASP A 532 6.446 -1.026 -4.974 1.00 0.47 C ATOM 424 O ASP A 532 6.464 -0.051 -5.732 1.00 0.57 O ATOM 425 CB ASP A 532 4.210 -2.004 -4.805 1.00 0.70 C ATOM 426 CG ASP A 532 3.189 -2.836 -5.554 1.00 1.50 C ATOM 427 OD1 ASP A 532 3.179 -4.073 -5.357 1.00 2.61 O ATOM 428 OD2 ASP A 532 2.370 -2.264 -6.300 1.00 1.30 O ATOM 0 H ASP A 532 5.488 -3.828 -3.939 1.00 0.39 H new ATOM 0 HA ASP A 532 5.655 -2.404 -6.371 1.00 0.49 H new ATOM 0 HB2 ASP A 532 4.153 -2.235 -3.741 1.00 0.70 H new ATOM 0 HB3 ASP A 532 3.966 -0.948 -4.916 1.00 0.70 H new ATOM 433 N TRP A 533 7.131 -1.073 -3.850 1.00 0.41 N ATOM 434 CA TRP A 533 7.889 0.057 -3.390 1.00 0.50 C ATOM 435 C TRP A 533 9.150 0.238 -4.226 1.00 0.50 C ATOM 436 O TRP A 533 9.848 1.232 -4.097 1.00 0.52 O ATOM 437 CB TRP A 533 8.174 -0.086 -1.877 1.00 0.55 C ATOM 438 CG TRP A 533 9.602 0.099 -1.532 1.00 0.53 C ATOM 439 CD1 TRP A 533 10.604 -0.733 -1.881 1.00 0.60 C ATOM 440 CD2 TRP A 533 10.186 1.169 -0.790 1.00 0.48 C ATOM 441 NE1 TRP A 533 11.807 -0.215 -1.470 1.00 0.62 N ATOM 442 CE2 TRP A 533 11.570 0.949 -0.777 1.00 0.56 C ATOM 443 CE3 TRP A 533 9.677 2.300 -0.151 1.00 0.42 C ATOM 444 CZ2 TRP A 533 12.452 1.827 -0.154 1.00 0.60 C ATOM 445 CZ3 TRP A 533 10.553 3.162 0.475 1.00 0.45 C ATOM 446 CH2 TRP A 533 11.928 2.924 0.465 1.00 0.55 C ATOM 0 H TRP A 533 7.174 -1.889 -3.240 1.00 0.41 H new ATOM 0 HA TRP A 533 7.308 0.970 -3.522 1.00 0.50 H new ATOM 0 HB2 TRP A 533 7.577 0.645 -1.331 1.00 0.55 H new ATOM 0 HB3 TRP A 533 7.852 -1.073 -1.545 1.00 0.55 H new ATOM 0 HD1 TRP A 533 10.479 -1.668 -2.406 1.00 0.60 H new ATOM 0 HE1 TRP A 533 12.724 -0.625 -1.649 1.00 0.62 H new ATOM 0 HE3 TRP A 533 8.615 2.497 -0.147 1.00 0.42 H new ATOM 0 HZ2 TRP A 533 13.517 1.646 -0.160 1.00 0.60 H new ATOM 0 HZ3 TRP A 533 10.169 4.035 0.981 1.00 0.45 H new ATOM 0 HH2 TRP A 533 12.590 3.622 0.957 1.00 0.55 H new ATOM 457 N LYS A 534 9.435 -0.687 -5.123 1.00 0.50 N ATOM 458 CA LYS A 534 10.567 -0.489 -6.005 1.00 0.52 C ATOM 459 C LYS A 534 10.278 0.670 -6.952 1.00 0.53 C ATOM 460 O LYS A 534 11.176 1.225 -7.587 1.00 0.59 O ATOM 461 CB LYS A 534 10.928 -1.764 -6.771 1.00 0.67 C ATOM 462 CG LYS A 534 11.228 -2.972 -5.882 1.00 0.81 C ATOM 463 CD LYS A 534 12.073 -2.625 -4.655 1.00 1.06 C ATOM 464 CE LYS A 534 13.325 -1.834 -5.007 1.00 1.63 C ATOM 465 NZ LYS A 534 14.175 -2.529 -6.009 1.00 2.10 N ATOM 0 H LYS A 534 8.917 -1.555 -5.258 1.00 0.50 H new ATOM 0 HA LYS A 534 11.438 -0.241 -5.398 1.00 0.52 H new ATOM 0 HB2 LYS A 534 10.106 -2.016 -7.440 1.00 0.67 H new ATOM 0 HB3 LYS A 534 11.798 -1.564 -7.396 1.00 0.67 H new ATOM 0 HG2 LYS A 534 10.288 -3.415 -5.554 1.00 0.81 H new ATOM 0 HG3 LYS A 534 11.748 -3.728 -6.471 1.00 0.81 H new ATOM 0 HD2 LYS A 534 11.469 -2.048 -3.955 1.00 1.06 H new ATOM 0 HD3 LYS A 534 12.361 -3.545 -4.146 1.00 1.06 H new ATOM 0 HE2 LYS A 534 13.036 -0.857 -5.395 1.00 1.63 H new ATOM 0 HE3 LYS A 534 13.906 -1.658 -4.102 1.00 1.63 H new ATOM 0 HZ1 LYS A 534 15.061 -2.001 -6.139 1.00 2.10 H new ATOM 0 HZ2 LYS A 534 14.391 -3.490 -5.675 1.00 2.10 H new ATOM 0 HZ3 LYS A 534 13.669 -2.584 -6.916 1.00 2.10 H new ATOM 479 N ASP A 535 9.008 1.021 -7.024 1.00 0.55 N ATOM 480 CA ASP A 535 8.566 2.256 -7.647 1.00 0.59 C ATOM 481 C ASP A 535 8.171 3.270 -6.565 1.00 0.51 C ATOM 482 O ASP A 535 8.470 4.458 -6.661 1.00 0.56 O ATOM 483 CB ASP A 535 7.386 1.966 -8.575 1.00 0.74 C ATOM 484 CG ASP A 535 6.660 3.218 -9.014 1.00 1.35 C ATOM 485 OD1 ASP A 535 7.188 3.929 -9.895 1.00 1.70 O ATOM 486 OD2 ASP A 535 5.576 3.508 -8.468 1.00 2.04 O ATOM 0 H ASP A 535 8.248 0.453 -6.649 1.00 0.55 H new ATOM 0 HA ASP A 535 9.378 2.681 -8.237 1.00 0.59 H new ATOM 0 HB2 ASP A 535 7.745 1.433 -9.455 1.00 0.74 H new ATOM 0 HB3 ASP A 535 6.684 1.305 -8.066 1.00 0.74 H new ATOM 491 N HIS A 536 7.504 2.776 -5.527 1.00 0.45 N ATOM 492 CA HIS A 536 7.044 3.614 -4.415 1.00 0.40 C ATOM 493 C HIS A 536 8.203 4.285 -3.635 1.00 0.29 C ATOM 494 O HIS A 536 8.000 5.329 -3.028 1.00 0.34 O ATOM 495 CB HIS A 536 6.147 2.784 -3.479 1.00 0.41 C ATOM 496 CG HIS A 536 5.770 3.481 -2.207 1.00 0.39 C ATOM 497 ND1 HIS A 536 4.561 4.117 -1.983 1.00 0.51 N ATOM 498 CD2 HIS A 536 6.506 3.674 -1.089 1.00 0.42 C ATOM 499 CE1 HIS A 536 4.619 4.674 -0.757 1.00 0.45 C ATOM 500 NE2 HIS A 536 5.773 4.426 -0.201 1.00 0.40 N ATOM 0 H HIS A 536 7.266 1.789 -5.429 1.00 0.45 H new ATOM 0 HA HIS A 536 6.465 4.433 -4.842 1.00 0.40 H new ATOM 0 HB2 HIS A 536 5.237 2.512 -4.014 1.00 0.41 H new ATOM 0 HB3 HIS A 536 6.661 1.855 -3.232 1.00 0.41 H new ATOM 0 HD2 HIS A 536 7.505 3.299 -0.921 1.00 0.42 H new ATOM 0 HE1 HIS A 536 3.824 5.244 -0.300 1.00 0.45 H new ATOM 0 HE2 HIS A 536 6.076 4.734 0.723 1.00 0.40 H new ATOM 508 N GLN A 537 9.398 3.687 -3.638 1.00 0.23 N ATOM 509 CA GLN A 537 10.591 4.274 -2.997 1.00 0.26 C ATOM 510 C GLN A 537 10.742 5.760 -3.340 1.00 0.37 C ATOM 511 O GLN A 537 11.273 6.543 -2.552 1.00 0.47 O ATOM 512 CB GLN A 537 11.856 3.519 -3.428 1.00 0.36 C ATOM 513 CG GLN A 537 12.152 3.602 -4.915 1.00 0.45 C ATOM 514 CD GLN A 537 13.498 3.006 -5.282 1.00 0.65 C ATOM 515 OE1 GLN A 537 13.510 1.723 -5.589 1.00 1.19 O flip ATOM 516 NE2 GLN A 537 14.515 3.699 -5.295 1.00 1.30 N flip ATOM 0 H GLN A 537 9.571 2.785 -4.082 1.00 0.23 H new ATOM 0 HA GLN A 537 10.460 4.182 -1.919 1.00 0.26 H new ATOM 0 HB2 GLN A 537 12.708 3.915 -2.876 1.00 0.36 H new ATOM 0 HB3 GLN A 537 11.754 2.471 -3.147 1.00 0.36 H new ATOM 0 HG2 GLN A 537 11.368 3.083 -5.466 1.00 0.45 H new ATOM 0 HG3 GLN A 537 12.125 4.646 -5.228 1.00 0.45 H new ATOM 0 HE21 GLN A 537 14.461 4.688 -5.051 1.00 1.30 H new ATOM 0 HE22 GLN A 537 15.411 3.284 -5.550 1.00 1.30 H new ATOM 525 N HIS A 538 10.251 6.137 -4.516 1.00 0.40 N ATOM 526 CA HIS A 538 10.323 7.512 -4.994 1.00 0.54 C ATOM 527 C HIS A 538 9.401 8.433 -4.201 1.00 0.60 C ATOM 528 O HIS A 538 9.635 9.639 -4.121 1.00 0.72 O ATOM 529 CB HIS A 538 9.923 7.583 -6.471 1.00 0.59 C ATOM 530 CG HIS A 538 10.810 6.817 -7.406 1.00 0.55 C ATOM 531 ND1 HIS A 538 11.065 5.487 -7.474 1.00 0.72 N flip ATOM 532 CD2 HIS A 538 11.485 7.452 -8.417 1.00 0.49 C flip ATOM 533 CE1 HIS A 538 11.903 5.298 -8.540 1.00 0.71 C flip ATOM 534 NE2 HIS A 538 12.126 6.502 -9.074 1.00 0.59 N flip ATOM 0 H HIS A 538 9.792 5.497 -5.164 1.00 0.40 H new ATOM 0 HA HIS A 538 11.353 7.842 -4.863 1.00 0.54 H new ATOM 0 HB2 HIS A 538 8.904 7.210 -6.574 1.00 0.59 H new ATOM 0 HB3 HIS A 538 9.913 8.629 -6.779 1.00 0.59 H new ATOM 0 HD1 HIS A 538 10.702 4.766 -6.851 1.00 0.72 H new ATOM 0 HD2 HIS A 538 11.491 8.510 -8.632 1.00 0.49 H new ATOM 0 HE1 HIS A 538 12.306 4.357 -8.883 1.00 0.71 H new ATOM 542 N ILE A 539 8.354 7.872 -3.612 1.00 0.54 N ATOM 543 CA ILE A 539 7.305 8.684 -3.014 1.00 0.64 C ATOM 544 C ILE A 539 7.173 8.398 -1.526 1.00 0.62 C ATOM 545 O ILE A 539 6.281 8.924 -0.860 1.00 0.84 O ATOM 546 CB ILE A 539 5.940 8.460 -3.709 1.00 0.70 C ATOM 547 CG1 ILE A 539 5.463 7.019 -3.520 1.00 1.26 C ATOM 548 CG2 ILE A 539 6.042 8.795 -5.190 1.00 1.13 C ATOM 549 CD1 ILE A 539 4.128 6.727 -4.176 1.00 1.42 C ATOM 0 H ILE A 539 8.209 6.865 -3.536 1.00 0.54 H new ATOM 0 HA ILE A 539 7.595 9.726 -3.152 1.00 0.64 H new ATOM 0 HB ILE A 539 5.208 9.123 -3.249 1.00 0.70 H new ATOM 0 HG12 ILE A 539 6.213 6.341 -3.927 1.00 1.26 H new ATOM 0 HG13 ILE A 539 5.387 6.808 -2.453 1.00 1.26 H new ATOM 0 HG21 ILE A 539 5.075 8.633 -5.667 1.00 1.13 H new ATOM 0 HG22 ILE A 539 6.335 9.838 -5.308 1.00 1.13 H new ATOM 0 HG23 ILE A 539 6.789 8.154 -5.657 1.00 1.13 H new ATOM 0 HD11 ILE A 539 3.856 5.687 -3.999 1.00 1.42 H new ATOM 0 HD12 ILE A 539 3.364 7.379 -3.753 1.00 1.42 H new ATOM 0 HD13 ILE A 539 4.203 6.905 -5.249 1.00 1.42 H new ATOM 561 N CYS A 540 8.061 7.560 -1.007 1.00 0.42 N ATOM 562 CA CYS A 540 8.040 7.232 0.403 1.00 0.40 C ATOM 563 C CYS A 540 8.669 8.367 1.198 1.00 0.54 C ATOM 564 O CYS A 540 9.791 8.798 0.919 1.00 0.62 O ATOM 565 CB CYS A 540 8.784 5.922 0.679 1.00 0.31 C ATOM 566 SG CYS A 540 8.213 5.052 2.177 1.00 0.34 S ATOM 0 H CYS A 540 8.798 7.100 -1.541 1.00 0.42 H new ATOM 0 HA CYS A 540 7.003 7.099 0.711 1.00 0.40 H new ATOM 0 HB2 CYS A 540 8.668 5.261 -0.180 1.00 0.31 H new ATOM 0 HB3 CYS A 540 9.849 6.133 0.777 1.00 0.31 H new ATOM 0 HG CYS A 540 6.949 5.291 2.362 1.00 0.34 H new