USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 330 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 16 HIS HD1 : A 16 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 17 SER OG : rot -89:sc= 0.81 USER MOD Set 1.2: A 39 THR OG1 : rot 21:sc= 0.614 USER MOD Single : A 1 GLY N :NH3+ -102:sc= 0.0552 (180deg=0) USER MOD Single : A 2 SER OG : rot 49:sc= 0.386 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.628 K(o=-0.63,f=-1.6) USER MOD Single : A 10 HIS : no HD1:sc= -1.65! C(o=-1.6!,f=-3.5!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 154:sc= -0.132 (180deg=-0.623) USER MOD Single : A 29 GLN : amide:sc= 0.0835 X(o=0.083,f=-0.36) USER MOD Single : A 30 GLN : amide:sc= -0.768 K(o=-0.77,f=-4.7!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 91:sc= 0.604 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 18:sc= 0.138 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.379 -9.365 31.532 1.00 0.00 N ATOM 2 CA GLY A 1 -1.303 -8.544 30.337 1.00 0.00 C ATOM 3 C GLY A 1 -0.906 -9.342 29.110 1.00 0.00 C ATOM 4 O GLY A 1 -0.313 -10.415 29.224 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.375 -9.577 31.745 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.861 -10.253 31.376 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.956 -8.853 32.332 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.270 -8.072 30.162 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.581 -7.743 30.495 1.00 0.00 H new ATOM 8 N SER A 2 -1.237 -8.818 27.934 1.00 0.00 N ATOM 9 CA SER A 2 -0.916 -9.492 26.681 1.00 0.00 C ATOM 10 C SER A 2 -0.143 -8.564 25.749 1.00 0.00 C ATOM 11 O SER A 2 -0.732 -7.846 24.942 1.00 0.00 O ATOM 12 CB SER A 2 -2.196 -9.973 25.995 1.00 0.00 C ATOM 13 OG SER A 2 -3.136 -8.919 25.872 1.00 0.00 O ATOM 0 H SER A 2 -1.727 -7.930 27.823 1.00 0.00 H new ATOM 0 HA SER A 2 -0.289 -10.354 26.909 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.957 -10.368 25.008 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.634 -10.790 26.568 1.00 0.00 H new ATOM 0 HG SER A 2 -2.696 -8.131 25.491 1.00 0.00 H new ATOM 19 N SER A 3 1.181 -8.588 25.866 1.00 0.00 N ATOM 20 CA SER A 3 2.037 -7.748 25.038 1.00 0.00 C ATOM 21 C SER A 3 1.744 -7.967 23.556 1.00 0.00 C ATOM 22 O SER A 3 1.611 -7.014 22.790 1.00 0.00 O ATOM 23 CB SER A 3 3.511 -8.041 25.327 1.00 0.00 C ATOM 24 OG SER A 3 4.349 -7.051 24.755 1.00 0.00 O ATOM 0 H SER A 3 1.684 -9.181 26.527 1.00 0.00 H new ATOM 0 HA SER A 3 1.827 -6.707 25.282 1.00 0.00 H new ATOM 0 HB2 SER A 3 3.673 -8.081 26.404 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.775 -9.020 24.928 1.00 0.00 H new ATOM 0 HG SER A 3 5.285 -7.260 24.955 1.00 0.00 H new ATOM 30 N GLY A 4 1.645 -9.233 23.161 1.00 0.00 N ATOM 31 CA GLY A 4 1.369 -9.557 21.774 1.00 0.00 C ATOM 32 C GLY A 4 2.630 -9.653 20.938 1.00 0.00 C ATOM 33 O GLY A 4 3.566 -8.876 21.124 1.00 0.00 O ATOM 0 H GLY A 4 1.751 -10.039 23.777 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.832 -10.504 21.726 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.713 -8.797 21.350 1.00 0.00 H new ATOM 37 N SER A 5 2.657 -10.610 20.015 1.00 0.00 N ATOM 38 CA SER A 5 3.815 -10.808 19.153 1.00 0.00 C ATOM 39 C SER A 5 3.534 -10.301 17.741 1.00 0.00 C ATOM 40 O SER A 5 3.893 -10.944 16.756 1.00 0.00 O ATOM 41 CB SER A 5 4.198 -12.288 19.108 1.00 0.00 C ATOM 42 OG SER A 5 3.187 -13.058 18.480 1.00 0.00 O ATOM 0 H SER A 5 1.889 -11.260 19.846 1.00 0.00 H new ATOM 0 HA SER A 5 4.646 -10.238 19.567 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.138 -12.407 18.569 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.363 -12.655 20.121 1.00 0.00 H new ATOM 0 HG SER A 5 3.457 -14.000 18.462 1.00 0.00 H new ATOM 48 N SER A 6 2.890 -9.142 17.653 1.00 0.00 N ATOM 49 CA SER A 6 2.556 -8.548 16.364 1.00 0.00 C ATOM 50 C SER A 6 3.648 -7.585 15.910 1.00 0.00 C ATOM 51 O SER A 6 4.538 -7.229 16.682 1.00 0.00 O ATOM 52 CB SER A 6 1.216 -7.816 16.447 1.00 0.00 C ATOM 53 OG SER A 6 0.132 -8.727 16.377 1.00 0.00 O ATOM 0 H SER A 6 2.589 -8.595 18.460 1.00 0.00 H new ATOM 0 HA SER A 6 2.477 -9.351 15.632 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.163 -7.253 17.379 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.141 -7.094 15.634 1.00 0.00 H new ATOM 0 HG SER A 6 -0.713 -8.235 16.434 1.00 0.00 H new ATOM 59 N GLY A 7 3.572 -7.163 14.651 1.00 0.00 N ATOM 60 CA GLY A 7 4.559 -6.244 14.116 1.00 0.00 C ATOM 61 C GLY A 7 4.042 -4.822 14.034 1.00 0.00 C ATOM 62 O GLY A 7 4.695 -3.888 14.499 1.00 0.00 O ATOM 0 H GLY A 7 2.844 -7.441 13.993 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.450 -6.268 14.743 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.859 -6.576 13.122 1.00 0.00 H new ATOM 66 N ASN A 8 2.866 -4.655 13.438 1.00 0.00 N ATOM 67 CA ASN A 8 2.262 -3.335 13.294 1.00 0.00 C ATOM 68 C ASN A 8 0.741 -3.433 13.258 1.00 0.00 C ATOM 69 O ASN A 8 0.168 -4.427 12.810 1.00 0.00 O ATOM 70 CB ASN A 8 2.771 -2.654 12.021 1.00 0.00 C ATOM 71 CG ASN A 8 4.205 -2.179 12.153 1.00 0.00 C ATOM 72 OD1 ASN A 8 4.582 -1.582 13.161 1.00 0.00 O ATOM 73 ND2 ASN A 8 5.012 -2.443 11.132 1.00 0.00 N ATOM 0 H ASN A 8 2.312 -5.417 13.047 1.00 0.00 H new ATOM 0 HA ASN A 8 2.549 -2.736 14.158 1.00 0.00 H new ATOM 0 HB2 ASN A 8 2.697 -3.350 11.186 1.00 0.00 H new ATOM 0 HB3 ASN A 8 2.130 -1.804 11.786 1.00 0.00 H new ATOM 0 HD21 ASN A 8 5.988 -2.148 11.164 1.00 0.00 H new ATOM 0 HD22 ASN A 8 4.656 -2.941 10.316 1.00 0.00 H new ATOM 80 N PRO A 9 0.067 -2.378 13.740 1.00 0.00 N ATOM 81 CA PRO A 9 -1.397 -2.321 13.773 1.00 0.00 C ATOM 82 C PRO A 9 -2.004 -2.196 12.380 1.00 0.00 C ATOM 83 O PRO A 9 -3.204 -2.400 12.194 1.00 0.00 O ATOM 84 CB PRO A 9 -1.685 -1.063 14.597 1.00 0.00 C ATOM 85 CG PRO A 9 -0.475 -0.210 14.421 1.00 0.00 C ATOM 86 CD PRO A 9 0.684 -1.159 14.290 1.00 0.00 C ATOM 0 HA PRO A 9 -1.831 -3.229 14.191 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.582 -0.555 14.244 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.849 -1.306 15.647 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.566 0.419 13.536 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.340 0.456 15.273 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.454 -0.764 13.627 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.159 -1.348 15.253 1.00 0.00 H new ATOM 94 N HIS A 10 -1.168 -1.859 11.403 1.00 0.00 N ATOM 95 CA HIS A 10 -1.622 -1.708 10.025 1.00 0.00 C ATOM 96 C HIS A 10 -1.208 -2.910 9.181 1.00 0.00 C ATOM 97 O HIS A 10 -0.020 -3.152 8.968 1.00 0.00 O ATOM 98 CB HIS A 10 -1.055 -0.424 9.417 1.00 0.00 C ATOM 99 CG HIS A 10 0.347 -0.569 8.912 1.00 0.00 C ATOM 100 ND1 HIS A 10 1.439 -0.690 9.747 1.00 0.00 N ATOM 101 CD2 HIS A 10 0.834 -0.612 7.650 1.00 0.00 C ATOM 102 CE1 HIS A 10 2.536 -0.801 9.019 1.00 0.00 C ATOM 103 NE2 HIS A 10 2.196 -0.757 7.744 1.00 0.00 N ATOM 0 H HIS A 10 -0.172 -1.685 11.540 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.710 -1.649 10.032 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.697 -0.106 8.596 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.082 0.366 10.167 1.00 0.00 H new ATOM 0 HD2 HIS A 10 0.258 -0.545 6.739 1.00 0.00 H new ATOM 0 HE1 HIS A 10 3.540 -0.909 9.402 1.00 0.00 H new ATOM 0 HE2 HIS A 10 2.841 -0.820 6.956 1.00 0.00 H new ATOM 111 N LEU A 11 -2.196 -3.660 8.704 1.00 0.00 N ATOM 112 CA LEU A 11 -1.935 -4.838 7.885 1.00 0.00 C ATOM 113 C LEU A 11 -2.495 -4.656 6.478 1.00 0.00 C ATOM 114 O LEU A 11 -1.959 -5.198 5.510 1.00 0.00 O ATOM 115 CB LEU A 11 -2.547 -6.080 8.533 1.00 0.00 C ATOM 116 CG LEU A 11 -2.605 -7.334 7.660 1.00 0.00 C ATOM 117 CD1 LEU A 11 -1.272 -8.067 7.687 1.00 0.00 C ATOM 118 CD2 LEU A 11 -3.729 -8.251 8.116 1.00 0.00 C ATOM 0 H LEU A 11 -3.185 -3.473 8.871 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.855 -4.969 7.813 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.977 -6.314 9.432 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.560 -5.837 8.852 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.807 -7.028 6.633 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.333 -8.956 7.060 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.488 -7.410 7.310 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.039 -8.360 8.711 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.755 -9.138 7.483 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.559 -8.549 9.151 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.681 -7.725 8.042 1.00 0.00 H new ATOM 130 N LEU A 12 -3.575 -3.890 6.371 1.00 0.00 N ATOM 131 CA LEU A 12 -4.207 -3.635 5.081 1.00 0.00 C ATOM 132 C LEU A 12 -3.929 -2.210 4.611 1.00 0.00 C ATOM 133 O LEU A 12 -4.767 -1.321 4.763 1.00 0.00 O ATOM 134 CB LEU A 12 -5.716 -3.868 5.175 1.00 0.00 C ATOM 135 CG LEU A 12 -6.159 -5.312 5.407 1.00 0.00 C ATOM 136 CD1 LEU A 12 -6.229 -5.617 6.896 1.00 0.00 C ATOM 137 CD2 LEU A 12 -7.504 -5.572 4.744 1.00 0.00 C ATOM 0 H LEU A 12 -4.031 -3.435 7.162 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.784 -4.327 4.353 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.108 -3.254 5.986 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.176 -3.511 4.254 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.420 -5.974 4.955 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.546 -6.650 7.041 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.246 -5.473 7.344 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.946 -4.947 7.371 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.803 -6.605 4.920 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -8.253 -4.901 5.165 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.421 -5.396 3.671 1.00 0.00 H new ATOM 149 N VAL A 13 -2.749 -2.001 4.037 1.00 0.00 N ATOM 150 CA VAL A 13 -2.362 -0.686 3.541 1.00 0.00 C ATOM 151 C VAL A 13 -2.121 -0.716 2.036 1.00 0.00 C ATOM 152 O VAL A 13 -1.623 -1.703 1.494 1.00 0.00 O ATOM 153 CB VAL A 13 -1.091 -0.173 4.244 1.00 0.00 C ATOM 154 CG1 VAL A 13 0.001 -1.232 4.212 1.00 0.00 C ATOM 155 CG2 VAL A 13 -0.611 1.119 3.600 1.00 0.00 C ATOM 0 H VAL A 13 -2.044 -2.726 3.904 1.00 0.00 H new ATOM 0 HA VAL A 13 -3.188 -0.009 3.760 1.00 0.00 H new ATOM 0 HB VAL A 13 -1.332 0.035 5.286 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.891 -0.852 4.713 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.348 -2.130 4.723 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.243 -1.474 3.177 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.288 1.467 4.109 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.386 0.940 2.549 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -1.390 1.877 3.680 1.00 0.00 H new ATOM 165 N LYS A 14 -2.476 0.374 1.364 1.00 0.00 N ATOM 166 CA LYS A 14 -2.298 0.476 -0.080 1.00 0.00 C ATOM 167 C LYS A 14 -1.370 1.635 -0.432 1.00 0.00 C ATOM 168 O LYS A 14 -0.984 2.420 0.434 1.00 0.00 O ATOM 169 CB LYS A 14 -3.651 0.664 -0.770 1.00 0.00 C ATOM 170 CG LYS A 14 -4.609 -0.495 -0.554 1.00 0.00 C ATOM 171 CD LYS A 14 -4.350 -1.624 -1.536 1.00 0.00 C ATOM 172 CE LYS A 14 -4.974 -2.928 -1.064 1.00 0.00 C ATOM 173 NZ LYS A 14 -4.359 -4.110 -1.729 1.00 0.00 N ATOM 0 H LYS A 14 -2.889 1.200 1.797 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.844 -0.450 -0.432 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.113 1.580 -0.402 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.489 0.796 -1.840 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.506 -0.868 0.465 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.635 -0.145 -0.664 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.755 -1.358 -2.512 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.276 -1.758 -1.662 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.856 -3.017 0.016 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.045 -2.913 -1.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.812 -4.979 -1.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.493 -4.038 -2.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.342 -4.139 -1.514 1.00 0.00 H new ATOM 187 N TYR A 15 -1.017 1.736 -1.709 1.00 0.00 N ATOM 188 CA TYR A 15 -0.135 2.798 -2.176 1.00 0.00 C ATOM 189 C TYR A 15 -0.586 3.324 -3.534 1.00 0.00 C ATOM 190 O TYR A 15 -1.539 2.815 -4.125 1.00 0.00 O ATOM 191 CB TYR A 15 1.306 2.290 -2.267 1.00 0.00 C ATOM 192 CG TYR A 15 1.472 1.103 -3.187 1.00 0.00 C ATOM 193 CD1 TYR A 15 1.333 1.241 -4.564 1.00 0.00 C ATOM 194 CD2 TYR A 15 1.765 -0.158 -2.682 1.00 0.00 C ATOM 195 CE1 TYR A 15 1.484 0.159 -5.409 1.00 0.00 C ATOM 196 CE2 TYR A 15 1.919 -1.245 -3.520 1.00 0.00 C ATOM 197 CZ TYR A 15 1.777 -1.082 -4.882 1.00 0.00 C ATOM 198 OH TYR A 15 1.927 -2.164 -5.720 1.00 0.00 O ATOM 0 H TYR A 15 -1.328 1.095 -2.439 1.00 0.00 H new ATOM 0 HA TYR A 15 -0.181 3.616 -1.457 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.947 3.101 -2.614 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.650 2.017 -1.269 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.103 2.211 -4.980 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.874 -0.290 -1.616 1.00 0.00 H new ATOM 0 HE1 TYR A 15 1.373 0.284 -6.476 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.149 -2.218 -3.111 1.00 0.00 H new ATOM 0 HH TYR A 15 2.132 -2.962 -5.190 1.00 0.00 H new ATOM 208 N HIS A 16 0.105 4.349 -4.025 1.00 0.00 N ATOM 209 CA HIS A 16 -0.223 4.944 -5.316 1.00 0.00 C ATOM 210 C HIS A 16 0.886 4.687 -6.331 1.00 0.00 C ATOM 211 O HIS A 16 1.981 5.239 -6.223 1.00 0.00 O ATOM 212 CB HIS A 16 -0.451 6.449 -5.163 1.00 0.00 C ATOM 213 CG HIS A 16 -1.786 6.796 -4.579 1.00 0.00 C ATOM 214 ND1 HIS A 16 -2.948 6.821 -5.320 1.00 0.00 N ATOM 215 CD2 HIS A 16 -2.140 7.131 -3.316 1.00 0.00 C ATOM 216 CE1 HIS A 16 -3.959 7.160 -4.540 1.00 0.00 C ATOM 217 NE2 HIS A 16 -3.495 7.352 -3.318 1.00 0.00 N ATOM 0 H HIS A 16 0.895 4.784 -3.548 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.139 4.479 -5.680 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.333 6.864 -4.529 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.356 6.924 -6.140 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.479 7.210 -2.465 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -4.989 7.263 -4.849 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.053 7.621 -2.508 1.00 0.00 H new ATOM 225 N SER A 17 0.595 3.844 -7.316 1.00 0.00 N ATOM 226 CA SER A 17 1.569 3.510 -8.349 1.00 0.00 C ATOM 227 C SER A 17 1.646 4.612 -9.401 1.00 0.00 C ATOM 228 O SER A 17 1.670 4.341 -10.601 1.00 0.00 O ATOM 229 CB SER A 17 1.204 2.180 -9.012 1.00 0.00 C ATOM 230 OG SER A 17 -0.166 2.150 -9.374 1.00 0.00 O ATOM 0 H SER A 17 -0.307 3.380 -7.421 1.00 0.00 H new ATOM 0 HA SER A 17 2.546 3.416 -7.876 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.821 2.030 -9.898 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.421 1.358 -8.330 1.00 0.00 H new ATOM 0 HG SER A 17 -0.694 1.797 -8.628 1.00 0.00 H new ATOM 236 N GLY A 18 1.685 5.859 -8.940 1.00 0.00 N ATOM 237 CA GLY A 18 1.760 6.985 -9.852 1.00 0.00 C ATOM 238 C GLY A 18 2.533 8.152 -9.272 1.00 0.00 C ATOM 239 O GLY A 18 3.451 7.962 -8.475 1.00 0.00 O ATOM 0 H GLY A 18 1.666 6.109 -7.951 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.233 6.665 -10.780 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.751 7.311 -10.105 1.00 0.00 H new ATOM 243 N PHE A 19 2.163 9.363 -9.673 1.00 0.00 N ATOM 244 CA PHE A 19 2.830 10.566 -9.190 1.00 0.00 C ATOM 245 C PHE A 19 1.814 11.649 -8.838 1.00 0.00 C ATOM 246 O PHE A 19 0.617 11.494 -9.082 1.00 0.00 O ATOM 247 CB PHE A 19 3.807 11.092 -10.244 1.00 0.00 C ATOM 248 CG PHE A 19 5.053 10.263 -10.374 1.00 0.00 C ATOM 249 CD1 PHE A 19 6.029 10.297 -9.392 1.00 0.00 C ATOM 250 CD2 PHE A 19 5.245 9.447 -11.477 1.00 0.00 C ATOM 251 CE1 PHE A 19 7.177 9.536 -9.509 1.00 0.00 C ATOM 252 CE2 PHE A 19 6.390 8.683 -11.599 1.00 0.00 C ATOM 253 CZ PHE A 19 7.357 8.726 -10.614 1.00 0.00 C ATOM 0 H PHE A 19 1.404 9.538 -10.332 1.00 0.00 H new ATOM 0 HA PHE A 19 3.384 10.305 -8.288 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.302 11.129 -11.209 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.086 12.115 -9.991 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.892 10.926 -8.525 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.492 9.408 -12.250 1.00 0.00 H new ATOM 0 HE1 PHE A 19 7.932 9.574 -8.738 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.529 8.052 -12.465 1.00 0.00 H new ATOM 0 HZ PHE A 19 8.252 8.128 -10.707 1.00 0.00 H new ATOM 263 N PHE A 20 2.299 12.743 -8.262 1.00 0.00 N ATOM 264 CA PHE A 20 1.434 13.851 -7.875 1.00 0.00 C ATOM 265 C PHE A 20 1.809 15.124 -8.629 1.00 0.00 C ATOM 266 O PHE A 20 2.710 15.858 -8.221 1.00 0.00 O ATOM 267 CB PHE A 20 1.523 14.093 -6.367 1.00 0.00 C ATOM 268 CG PHE A 20 0.520 15.088 -5.859 1.00 0.00 C ATOM 269 CD1 PHE A 20 -0.803 15.029 -6.265 1.00 0.00 C ATOM 270 CD2 PHE A 20 0.901 16.086 -4.975 1.00 0.00 C ATOM 271 CE1 PHE A 20 -1.729 15.942 -5.798 1.00 0.00 C ATOM 272 CE2 PHE A 20 -0.021 17.003 -4.505 1.00 0.00 C ATOM 273 CZ PHE A 20 -1.336 16.932 -4.918 1.00 0.00 C ATOM 0 H PHE A 20 3.287 12.886 -8.053 1.00 0.00 H new ATOM 0 HA PHE A 20 0.409 13.586 -8.134 1.00 0.00 H new ATOM 0 HB2 PHE A 20 1.379 13.146 -5.846 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.526 14.443 -6.122 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -1.115 14.259 -6.956 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.929 16.148 -4.650 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.758 15.882 -6.120 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.288 17.774 -3.815 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.057 17.649 -4.554 1.00 0.00 H new ATOM 283 N VAL A 21 1.112 15.379 -9.732 1.00 0.00 N ATOM 284 CA VAL A 21 1.371 16.562 -10.543 1.00 0.00 C ATOM 285 C VAL A 21 0.110 17.404 -10.703 1.00 0.00 C ATOM 286 O VAL A 21 -0.992 16.872 -10.836 1.00 0.00 O ATOM 287 CB VAL A 21 1.900 16.181 -11.938 1.00 0.00 C ATOM 288 CG1 VAL A 21 2.257 17.428 -12.733 1.00 0.00 C ATOM 289 CG2 VAL A 21 3.102 15.255 -11.816 1.00 0.00 C ATOM 0 H VAL A 21 0.364 14.782 -10.084 1.00 0.00 H new ATOM 0 HA VAL A 21 2.130 17.144 -10.021 1.00 0.00 H new ATOM 0 HB VAL A 21 1.113 15.651 -12.474 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.629 17.139 -13.716 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.370 18.051 -12.850 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.028 17.989 -12.204 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.464 14.995 -12.811 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.894 15.758 -11.262 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.810 14.347 -11.288 1.00 0.00 H new ATOM 299 N ASP A 22 0.280 18.722 -10.690 1.00 0.00 N ATOM 300 CA ASP A 22 -0.845 19.639 -10.836 1.00 0.00 C ATOM 301 C ASP A 22 -1.900 19.379 -9.765 1.00 0.00 C ATOM 302 O ASP A 22 -3.096 19.513 -10.015 1.00 0.00 O ATOM 303 CB ASP A 22 -1.465 19.502 -12.227 1.00 0.00 C ATOM 304 CG ASP A 22 -2.245 20.736 -12.637 1.00 0.00 C ATOM 305 OD1 ASP A 22 -3.270 21.033 -11.986 1.00 0.00 O ATOM 306 OD2 ASP A 22 -1.832 21.404 -13.606 1.00 0.00 O ATOM 0 H ASP A 22 1.185 19.179 -10.580 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.472 20.656 -10.713 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.677 19.315 -12.956 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.126 18.636 -12.243 1.00 0.00 H new ATOM 311 N GLY A 23 -1.447 19.005 -8.573 1.00 0.00 N ATOM 312 CA GLY A 23 -2.366 18.730 -7.483 1.00 0.00 C ATOM 313 C GLY A 23 -3.274 17.552 -7.773 1.00 0.00 C ATOM 314 O GLY A 23 -4.276 17.347 -7.088 1.00 0.00 O ATOM 0 H GLY A 23 -0.461 18.887 -8.342 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.798 18.532 -6.574 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.974 19.615 -7.292 1.00 0.00 H new ATOM 318 N LYS A 24 -2.925 16.776 -8.794 1.00 0.00 N ATOM 319 CA LYS A 24 -3.716 15.611 -9.175 1.00 0.00 C ATOM 320 C LYS A 24 -2.819 14.405 -9.431 1.00 0.00 C ATOM 321 O LYS A 24 -1.706 14.543 -9.942 1.00 0.00 O ATOM 322 CB LYS A 24 -4.544 15.919 -10.424 1.00 0.00 C ATOM 323 CG LYS A 24 -5.614 16.973 -10.199 1.00 0.00 C ATOM 324 CD LYS A 24 -6.883 16.367 -9.625 1.00 0.00 C ATOM 325 CE LYS A 24 -8.113 17.167 -10.025 1.00 0.00 C ATOM 326 NZ LYS A 24 -8.336 17.144 -11.498 1.00 0.00 N ATOM 0 H LYS A 24 -2.100 16.933 -9.373 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.388 15.373 -8.350 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.877 16.254 -11.218 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.018 15.001 -10.771 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.236 17.737 -9.520 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.841 17.469 -11.143 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.987 15.339 -9.974 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -6.810 16.329 -8.538 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -8.990 16.763 -9.519 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.000 18.198 -9.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -9.346 17.292 -11.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -7.780 17.901 -11.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -8.038 16.224 -11.880 1.00 0.00 H new ATOM 340 N PHE A 25 -3.309 13.222 -9.075 1.00 0.00 N ATOM 341 CA PHE A 25 -2.551 11.991 -9.268 1.00 0.00 C ATOM 342 C PHE A 25 -2.553 11.575 -10.737 1.00 0.00 C ATOM 343 O PHE A 25 -3.421 11.986 -11.508 1.00 0.00 O ATOM 344 CB PHE A 25 -3.135 10.868 -8.408 1.00 0.00 C ATOM 345 CG PHE A 25 -2.717 10.940 -6.966 1.00 0.00 C ATOM 346 CD1 PHE A 25 -1.383 10.833 -6.611 1.00 0.00 C ATOM 347 CD2 PHE A 25 -3.660 11.112 -5.966 1.00 0.00 C ATOM 348 CE1 PHE A 25 -0.995 10.898 -5.287 1.00 0.00 C ATOM 349 CE2 PHE A 25 -3.280 11.179 -4.640 1.00 0.00 C ATOM 350 CZ PHE A 25 -1.945 11.070 -4.299 1.00 0.00 C ATOM 0 H PHE A 25 -4.227 13.090 -8.651 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.521 12.176 -8.962 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.223 10.905 -8.465 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -2.827 9.907 -8.820 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.636 10.697 -7.379 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.705 11.195 -6.226 1.00 0.00 H new ATOM 0 HE1 PHE A 25 0.049 10.814 -5.025 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.025 11.316 -3.870 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.645 11.119 -3.263 1.00 0.00 H new ATOM 360 N LEU A 26 -1.577 10.758 -11.115 1.00 0.00 N ATOM 361 CA LEU A 26 -1.464 10.286 -12.491 1.00 0.00 C ATOM 362 C LEU A 26 -1.897 8.828 -12.602 1.00 0.00 C ATOM 363 O LEU A 26 -2.256 8.357 -13.682 1.00 0.00 O ATOM 364 CB LEU A 26 -0.026 10.442 -12.988 1.00 0.00 C ATOM 365 CG LEU A 26 0.438 11.873 -13.264 1.00 0.00 C ATOM 366 CD1 LEU A 26 -0.382 12.492 -14.386 1.00 0.00 C ATOM 367 CD2 LEU A 26 0.341 12.718 -12.002 1.00 0.00 C ATOM 0 H LEU A 26 -0.852 10.408 -10.488 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.124 10.891 -13.113 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.642 10.001 -12.249 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.085 9.862 -13.904 1.00 0.00 H new ATOM 0 HG LEU A 26 1.482 11.842 -13.577 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.038 13.510 -14.569 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.262 11.900 -15.293 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.434 12.510 -14.101 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.675 13.733 -12.217 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.693 12.742 -11.659 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.971 12.285 -11.225 1.00 0.00 H new ATOM 379 N CYS A 27 -1.861 8.117 -11.480 1.00 0.00 N ATOM 380 CA CYS A 27 -2.252 6.713 -11.451 1.00 0.00 C ATOM 381 C CYS A 27 -3.770 6.571 -11.400 1.00 0.00 C ATOM 382 O CYS A 27 -4.359 5.799 -12.159 1.00 0.00 O ATOM 383 CB CYS A 27 -1.624 6.012 -10.245 1.00 0.00 C ATOM 384 SG CYS A 27 -1.692 6.982 -8.704 1.00 0.00 S ATOM 0 H CYS A 27 -1.565 8.491 -10.578 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.891 6.243 -12.366 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.132 5.061 -10.086 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.583 5.783 -10.472 1.00 0.00 H new ATOM 389 N CYS A 28 -4.400 7.323 -10.504 1.00 0.00 N ATOM 390 CA CYS A 28 -5.849 7.282 -10.354 1.00 0.00 C ATOM 391 C CYS A 28 -6.470 8.633 -10.700 1.00 0.00 C ATOM 392 O CYS A 28 -7.619 8.704 -11.136 1.00 0.00 O ATOM 393 CB CYS A 28 -6.224 6.889 -8.923 1.00 0.00 C ATOM 394 SG CYS A 28 -5.201 7.683 -7.642 1.00 0.00 S ATOM 0 H CYS A 28 -3.929 7.969 -9.870 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.239 6.534 -11.044 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.269 7.146 -8.749 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.140 5.807 -8.821 1.00 0.00 H new ATOM 399 N GLN A 29 -5.701 9.699 -10.504 1.00 0.00 N ATOM 400 CA GLN A 29 -6.177 11.046 -10.796 1.00 0.00 C ATOM 401 C GLN A 29 -7.417 11.377 -9.972 1.00 0.00 C ATOM 402 O GLN A 29 -8.382 11.940 -10.487 1.00 0.00 O ATOM 403 CB GLN A 29 -6.488 11.188 -12.287 1.00 0.00 C ATOM 404 CG GLN A 29 -5.318 10.828 -13.189 1.00 0.00 C ATOM 405 CD GLN A 29 -5.763 10.309 -14.542 1.00 0.00 C ATOM 406 OE1 GLN A 29 -6.837 10.660 -15.032 1.00 0.00 O ATOM 407 NE2 GLN A 29 -4.939 9.466 -15.154 1.00 0.00 N ATOM 0 H GLN A 29 -4.747 9.656 -10.145 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.388 11.748 -10.528 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.337 10.551 -12.535 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.790 12.215 -12.490 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -4.689 11.707 -13.330 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -4.705 10.073 -12.698 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.059 9.202 -14.712 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -5.187 9.083 -16.066 1.00 0.00 H new ATOM 416 N GLN A 30 -7.382 11.023 -8.691 1.00 0.00 N ATOM 417 CA GLN A 30 -8.504 11.282 -7.797 1.00 0.00 C ATOM 418 C GLN A 30 -8.765 12.779 -7.670 1.00 0.00 C ATOM 419 O GLN A 30 -8.064 13.594 -8.270 1.00 0.00 O ATOM 420 CB GLN A 30 -8.233 10.681 -6.416 1.00 0.00 C ATOM 421 CG GLN A 30 -8.161 9.163 -6.418 1.00 0.00 C ATOM 422 CD GLN A 30 -9.523 8.514 -6.571 1.00 0.00 C ATOM 423 OE1 GLN A 30 -10.437 9.094 -7.158 1.00 0.00 O ATOM 424 NE2 GLN A 30 -9.665 7.304 -6.042 1.00 0.00 N ATOM 0 H GLN A 30 -6.589 10.557 -8.250 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.390 10.812 -8.223 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.294 11.081 -6.033 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -9.018 10.999 -5.730 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.513 8.835 -7.231 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -7.703 8.824 -5.489 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.880 6.861 -5.564 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -10.559 6.818 -6.114 1.00 0.00 H new ATOM 433 N SER A 31 -9.778 13.134 -6.887 1.00 0.00 N ATOM 434 CA SER A 31 -10.135 14.534 -6.684 1.00 0.00 C ATOM 435 C SER A 31 -9.298 15.152 -5.569 1.00 0.00 C ATOM 436 O SER A 31 -8.733 16.235 -5.728 1.00 0.00 O ATOM 437 CB SER A 31 -11.623 14.659 -6.351 1.00 0.00 C ATOM 438 OG SER A 31 -11.938 15.971 -5.914 1.00 0.00 O ATOM 0 H SER A 31 -10.367 12.472 -6.382 1.00 0.00 H new ATOM 0 HA SER A 31 -9.931 15.074 -7.609 1.00 0.00 H new ATOM 0 HB2 SER A 31 -12.218 14.412 -7.230 1.00 0.00 H new ATOM 0 HB3 SER A 31 -11.887 13.940 -5.575 1.00 0.00 H new ATOM 0 HG SER A 31 -12.895 16.027 -5.709 1.00 0.00 H new ATOM 444 N CYS A 32 -9.223 14.456 -4.439 1.00 0.00 N ATOM 445 CA CYS A 32 -8.456 14.935 -3.295 1.00 0.00 C ATOM 446 C CYS A 32 -7.043 14.359 -3.309 1.00 0.00 C ATOM 447 O CYS A 32 -6.753 13.412 -4.040 1.00 0.00 O ATOM 448 CB CYS A 32 -9.159 14.558 -1.990 1.00 0.00 C ATOM 449 SG CYS A 32 -10.583 15.618 -1.580 1.00 0.00 S ATOM 0 H CYS A 32 -9.684 13.558 -4.291 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.388 16.021 -3.363 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -9.497 13.524 -2.057 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -8.438 14.605 -1.174 1.00 0.00 H new ATOM 0 HG CYS A 32 -11.113 15.220 -0.462 1.00 0.00 H new ATOM 454 N LYS A 33 -6.166 14.939 -2.496 1.00 0.00 N ATOM 455 CA LYS A 33 -4.783 14.485 -2.412 1.00 0.00 C ATOM 456 C LYS A 33 -4.659 13.290 -1.473 1.00 0.00 C ATOM 457 O LYS A 33 -3.997 12.303 -1.792 1.00 0.00 O ATOM 458 CB LYS A 33 -3.880 15.622 -1.929 1.00 0.00 C ATOM 459 CG LYS A 33 -2.455 15.529 -2.449 1.00 0.00 C ATOM 460 CD LYS A 33 -1.644 14.505 -1.671 1.00 0.00 C ATOM 461 CE LYS A 33 -0.952 15.135 -0.473 1.00 0.00 C ATOM 462 NZ LYS A 33 0.381 15.693 -0.833 1.00 0.00 N ATOM 0 H LYS A 33 -6.389 15.725 -1.886 1.00 0.00 H new ATOM 0 HA LYS A 33 -4.467 14.176 -3.408 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.310 16.574 -2.240 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.861 15.622 -0.839 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.469 15.258 -3.505 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.976 16.505 -2.377 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.299 13.702 -1.333 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.899 14.055 -2.327 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.580 15.928 -0.066 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.833 14.388 0.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.821 16.113 0.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.989 14.932 -1.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.266 16.424 -1.564 1.00 0.00 H new ATOM 476 N ALA A 34 -5.302 13.384 -0.313 1.00 0.00 N ATOM 477 CA ALA A 34 -5.266 12.310 0.671 1.00 0.00 C ATOM 478 C ALA A 34 -6.339 11.264 0.381 1.00 0.00 C ATOM 479 O ALA A 34 -7.009 10.781 1.292 1.00 0.00 O ATOM 480 CB ALA A 34 -5.441 12.872 2.074 1.00 0.00 C ATOM 0 H ALA A 34 -5.854 14.194 -0.032 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.293 11.824 0.605 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.412 12.058 2.798 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.637 13.576 2.287 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.400 13.385 2.143 1.00 0.00 H new ATOM 486 N ALA A 35 -6.494 10.921 -0.893 1.00 0.00 N ATOM 487 CA ALA A 35 -7.484 9.933 -1.303 1.00 0.00 C ATOM 488 C ALA A 35 -7.041 8.524 -0.924 1.00 0.00 C ATOM 489 O ALA A 35 -5.861 8.258 -0.695 1.00 0.00 O ATOM 490 CB ALA A 35 -7.733 10.024 -2.801 1.00 0.00 C ATOM 0 H ALA A 35 -5.947 11.313 -1.659 1.00 0.00 H new ATOM 0 HA ALA A 35 -8.415 10.148 -0.778 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -8.475 9.280 -3.092 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -8.101 11.020 -3.049 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.802 9.838 -3.337 1.00 0.00 H new ATOM 496 N PRO A 36 -8.008 7.597 -0.854 1.00 0.00 N ATOM 497 CA PRO A 36 -7.742 6.199 -0.503 1.00 0.00 C ATOM 498 C PRO A 36 -6.978 5.461 -1.597 1.00 0.00 C ATOM 499 O PRO A 36 -7.263 5.622 -2.783 1.00 0.00 O ATOM 500 CB PRO A 36 -9.142 5.602 -0.332 1.00 0.00 C ATOM 501 CG PRO A 36 -10.022 6.459 -1.175 1.00 0.00 C ATOM 502 CD PRO A 36 -9.437 7.843 -1.114 1.00 0.00 C ATOM 0 HA PRO A 36 -7.117 6.115 0.386 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -9.172 4.562 -0.657 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.455 5.618 0.712 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -10.054 6.094 -2.202 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.046 6.452 -0.802 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.588 8.385 -2.048 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.893 8.438 -0.323 1.00 0.00 H new ATOM 510 N GLY A 37 -6.006 4.650 -1.191 1.00 0.00 N ATOM 511 CA GLY A 37 -5.217 3.900 -2.151 1.00 0.00 C ATOM 512 C GLY A 37 -6.028 3.466 -3.356 1.00 0.00 C ATOM 513 O GLY A 37 -7.174 3.037 -3.221 1.00 0.00 O ATOM 0 H GLY A 37 -5.751 4.499 -0.215 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.378 4.511 -2.483 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.798 3.020 -1.663 1.00 0.00 H new ATOM 517 N CYS A 38 -5.433 3.580 -4.539 1.00 0.00 N ATOM 518 CA CYS A 38 -6.108 3.200 -5.774 1.00 0.00 C ATOM 519 C CYS A 38 -5.702 1.793 -6.204 1.00 0.00 C ATOM 520 O CYS A 38 -6.531 1.009 -6.668 1.00 0.00 O ATOM 521 CB CYS A 38 -5.782 4.199 -6.886 1.00 0.00 C ATOM 522 SG CYS A 38 -4.063 4.112 -7.483 1.00 0.00 S ATOM 0 H CYS A 38 -4.485 3.933 -4.668 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.182 3.209 -5.590 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.456 4.025 -7.725 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.979 5.208 -6.523 1.00 0.00 H new ATOM 527 N THR A 39 -4.419 1.479 -6.046 1.00 0.00 N ATOM 528 CA THR A 39 -3.903 0.168 -6.419 1.00 0.00 C ATOM 529 C THR A 39 -4.430 -0.916 -5.485 1.00 0.00 C ATOM 530 O THR A 39 -3.810 -1.231 -4.469 1.00 0.00 O ATOM 531 CB THR A 39 -2.363 0.144 -6.396 1.00 0.00 C ATOM 532 OG1 THR A 39 -1.845 1.176 -7.244 1.00 0.00 O ATOM 533 CG2 THR A 39 -1.836 -1.207 -6.853 1.00 0.00 C ATOM 0 H THR A 39 -3.719 2.115 -5.663 1.00 0.00 H new ATOM 0 HA THR A 39 -4.248 -0.031 -7.434 1.00 0.00 H new ATOM 0 HB THR A 39 -2.034 0.316 -5.371 1.00 0.00 H new ATOM 0 HG1 THR A 39 -2.533 1.860 -7.385 1.00 0.00 H new ATOM 0 HG21 THR A 39 -0.746 -1.200 -6.828 1.00 0.00 H new ATOM 0 HG22 THR A 39 -2.209 -1.987 -6.189 1.00 0.00 H new ATOM 0 HG23 THR A 39 -2.175 -1.405 -7.870 1.00 0.00 H new ATOM 541 N LEU A 40 -5.578 -1.485 -5.837 1.00 0.00 N ATOM 542 CA LEU A 40 -6.190 -2.536 -5.030 1.00 0.00 C ATOM 543 C LEU A 40 -5.899 -3.913 -5.619 1.00 0.00 C ATOM 544 O LEU A 40 -5.666 -4.048 -6.820 1.00 0.00 O ATOM 545 CB LEU A 40 -7.701 -2.319 -4.934 1.00 0.00 C ATOM 546 CG LEU A 40 -8.394 -2.949 -3.727 1.00 0.00 C ATOM 547 CD1 LEU A 40 -9.614 -2.135 -3.326 1.00 0.00 C ATOM 548 CD2 LEU A 40 -8.786 -4.389 -4.028 1.00 0.00 C ATOM 0 H LEU A 40 -6.104 -1.237 -6.675 1.00 0.00 H new ATOM 0 HA LEU A 40 -5.759 -2.490 -4.030 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -7.893 -1.246 -4.919 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -8.163 -2.713 -5.839 1.00 0.00 H new ATOM 0 HG LEU A 40 -7.694 -2.951 -2.891 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -10.094 -2.599 -2.465 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -9.306 -1.122 -3.067 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -10.317 -2.099 -4.158 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -9.278 -4.822 -3.157 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -9.468 -4.410 -4.878 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -7.893 -4.967 -4.265 1.00 0.00 H new ATOM 560 N TRP A 41 -5.916 -4.931 -4.766 1.00 0.00 N ATOM 561 CA TRP A 41 -5.655 -6.298 -5.203 1.00 0.00 C ATOM 562 C TRP A 41 -6.789 -6.813 -6.084 1.00 0.00 C ATOM 563 O TRP A 41 -7.697 -7.492 -5.607 1.00 0.00 O ATOM 564 CB TRP A 41 -5.475 -7.216 -3.993 1.00 0.00 C ATOM 565 CG TRP A 41 -4.703 -8.462 -4.302 1.00 0.00 C ATOM 566 CD1 TRP A 41 -4.764 -9.200 -5.450 1.00 0.00 C ATOM 567 CD2 TRP A 41 -3.755 -9.116 -3.451 1.00 0.00 C ATOM 568 NE1 TRP A 41 -3.911 -10.274 -5.364 1.00 0.00 N ATOM 569 CE2 TRP A 41 -3.280 -10.244 -4.148 1.00 0.00 C ATOM 570 CE3 TRP A 41 -3.261 -8.857 -2.171 1.00 0.00 C ATOM 571 CZ2 TRP A 41 -2.336 -11.112 -3.604 1.00 0.00 C ATOM 572 CZ3 TRP A 41 -2.324 -9.719 -1.632 1.00 0.00 C ATOM 573 CH2 TRP A 41 -1.868 -10.834 -2.348 1.00 0.00 C ATOM 0 H TRP A 41 -6.108 -4.836 -3.769 1.00 0.00 H new ATOM 0 HA TRP A 41 -4.736 -6.297 -5.789 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -4.963 -6.667 -3.203 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -6.456 -7.492 -3.606 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -5.390 -8.973 -6.300 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -3.770 -10.979 -6.088 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -3.605 -7.999 -1.612 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -1.986 -11.973 -4.153 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -1.937 -9.530 -0.642 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -1.133 -11.487 -1.900 1.00 0.00 H new ATOM 584 N GLU A 42 -6.728 -6.484 -7.371 1.00 0.00 N ATOM 585 CA GLU A 42 -7.751 -6.915 -8.317 1.00 0.00 C ATOM 586 C GLU A 42 -7.156 -7.116 -9.707 1.00 0.00 C ATOM 587 O GLU A 42 -6.059 -6.639 -9.999 1.00 0.00 O ATOM 588 CB GLU A 42 -8.884 -5.888 -8.379 1.00 0.00 C ATOM 589 CG GLU A 42 -9.806 -5.925 -7.172 1.00 0.00 C ATOM 590 CD GLU A 42 -10.620 -7.202 -7.099 1.00 0.00 C ATOM 591 OE1 GLU A 42 -10.053 -8.246 -6.712 1.00 0.00 O ATOM 592 OE2 GLU A 42 -11.823 -7.159 -7.428 1.00 0.00 O ATOM 0 H GLU A 42 -5.983 -5.922 -7.782 1.00 0.00 H new ATOM 0 HA GLU A 42 -8.152 -7.868 -7.971 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -8.454 -4.890 -8.467 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -9.472 -6.062 -9.280 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -9.213 -5.824 -6.263 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -10.481 -5.070 -7.209 1.00 0.00 H new ATOM 599 N ALA A 43 -7.887 -7.826 -10.560 1.00 0.00 N ATOM 600 CA ALA A 43 -7.432 -8.091 -11.920 1.00 0.00 C ATOM 601 C ALA A 43 -8.594 -8.508 -12.815 1.00 0.00 C ATOM 602 O ALA A 43 -9.530 -9.169 -12.365 1.00 0.00 O ATOM 603 CB ALA A 43 -6.354 -9.163 -11.917 1.00 0.00 C ATOM 0 H ALA A 43 -8.797 -8.228 -10.334 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.010 -7.170 -12.322 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -6.024 -9.350 -12.939 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -5.508 -8.826 -11.318 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -6.756 -10.082 -11.491 1.00 0.00 H new ATOM 609 N TYR A 44 -8.527 -8.119 -14.082 1.00 0.00 N ATOM 610 CA TYR A 44 -9.576 -8.450 -15.041 1.00 0.00 C ATOM 611 C TYR A 44 -9.559 -9.938 -15.373 1.00 0.00 C ATOM 612 O TYR A 44 -10.591 -10.607 -15.328 1.00 0.00 O ATOM 613 CB TYR A 44 -9.405 -7.628 -16.319 1.00 0.00 C ATOM 614 CG TYR A 44 -7.994 -7.639 -16.863 1.00 0.00 C ATOM 615 CD1 TYR A 44 -7.578 -8.623 -17.752 1.00 0.00 C ATOM 616 CD2 TYR A 44 -7.075 -6.667 -16.486 1.00 0.00 C ATOM 617 CE1 TYR A 44 -6.289 -8.638 -18.250 1.00 0.00 C ATOM 618 CE2 TYR A 44 -5.785 -6.672 -16.981 1.00 0.00 C ATOM 619 CZ TYR A 44 -5.398 -7.660 -17.862 1.00 0.00 C ATOM 620 OH TYR A 44 -4.113 -7.670 -18.355 1.00 0.00 O ATOM 0 H TYR A 44 -7.757 -7.574 -14.471 1.00 0.00 H new ATOM 0 HA TYR A 44 -10.538 -8.208 -14.588 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -10.082 -8.013 -17.082 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -9.701 -6.598 -16.120 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -8.274 -9.389 -18.059 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -7.374 -5.894 -15.794 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -5.982 -9.411 -18.939 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -5.084 -5.907 -16.680 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.614 -6.913 -17.984 1.00 0.00 H new ATOM 630 N SER A 45 -8.378 -10.451 -15.705 1.00 0.00 N ATOM 631 CA SER A 45 -8.226 -11.860 -16.048 1.00 0.00 C ATOM 632 C SER A 45 -7.958 -12.697 -14.801 1.00 0.00 C ATOM 633 O SER A 45 -7.193 -12.297 -13.925 1.00 0.00 O ATOM 634 CB SER A 45 -7.087 -12.042 -17.054 1.00 0.00 C ATOM 635 OG SER A 45 -7.522 -11.765 -18.373 1.00 0.00 O ATOM 0 H SER A 45 -7.513 -9.912 -15.744 1.00 0.00 H new ATOM 0 HA SER A 45 -9.158 -12.201 -16.500 1.00 0.00 H new ATOM 0 HB2 SER A 45 -6.260 -11.382 -16.795 1.00 0.00 H new ATOM 0 HB3 SER A 45 -6.709 -13.063 -16.999 1.00 0.00 H new ATOM 0 HG SER A 45 -7.376 -10.817 -18.573 1.00 0.00 H new ATOM 641 N GLY A 46 -8.594 -13.862 -14.730 1.00 0.00 N ATOM 642 CA GLY A 46 -8.413 -14.738 -13.587 1.00 0.00 C ATOM 643 C GLY A 46 -9.404 -15.884 -13.571 1.00 0.00 C ATOM 644 O GLY A 46 -10.443 -15.844 -14.230 1.00 0.00 O ATOM 0 H GLY A 46 -9.232 -14.215 -15.444 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -7.399 -15.139 -13.597 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -8.517 -14.159 -12.669 1.00 0.00 H new ATOM 648 N PRO A 47 -9.084 -16.938 -12.805 1.00 0.00 N ATOM 649 CA PRO A 47 -9.942 -18.121 -12.689 1.00 0.00 C ATOM 650 C PRO A 47 -11.229 -17.831 -11.925 1.00 0.00 C ATOM 651 O PRO A 47 -11.290 -18.001 -10.706 1.00 0.00 O ATOM 652 CB PRO A 47 -9.072 -19.115 -11.915 1.00 0.00 C ATOM 653 CG PRO A 47 -8.124 -18.266 -11.140 1.00 0.00 C ATOM 654 CD PRO A 47 -7.861 -17.055 -11.993 1.00 0.00 C ATOM 0 HA PRO A 47 -10.267 -18.486 -13.663 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -9.675 -19.739 -11.255 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.541 -19.786 -12.590 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -8.552 -17.981 -10.179 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -7.200 -18.804 -10.931 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -7.695 -16.165 -11.387 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.976 -17.187 -12.616 1.00 0.00 H new ATOM 662 N SER A 48 -12.255 -17.394 -12.647 1.00 0.00 N ATOM 663 CA SER A 48 -13.540 -17.078 -12.036 1.00 0.00 C ATOM 664 C SER A 48 -13.887 -18.089 -10.946 1.00 0.00 C ATOM 665 O SER A 48 -13.523 -19.261 -11.033 1.00 0.00 O ATOM 666 CB SER A 48 -14.642 -17.056 -13.096 1.00 0.00 C ATOM 667 OG SER A 48 -14.403 -16.044 -14.058 1.00 0.00 O ATOM 0 H SER A 48 -12.221 -17.251 -13.656 1.00 0.00 H new ATOM 0 HA SER A 48 -13.464 -16.090 -11.581 1.00 0.00 H new ATOM 0 HB2 SER A 48 -14.696 -18.026 -13.590 1.00 0.00 H new ATOM 0 HB3 SER A 48 -15.607 -16.888 -12.618 1.00 0.00 H new ATOM 0 HG SER A 48 -15.120 -16.051 -14.726 1.00 0.00 H new ATOM 673 N SER A 49 -14.594 -17.625 -9.920 1.00 0.00 N ATOM 674 CA SER A 49 -14.988 -18.486 -8.812 1.00 0.00 C ATOM 675 C SER A 49 -16.396 -19.035 -9.024 1.00 0.00 C ATOM 676 O SER A 49 -17.326 -18.290 -9.329 1.00 0.00 O ATOM 677 CB SER A 49 -14.922 -17.716 -7.491 1.00 0.00 C ATOM 678 OG SER A 49 -15.928 -16.719 -7.431 1.00 0.00 O ATOM 0 H SER A 49 -14.905 -16.658 -9.834 1.00 0.00 H new ATOM 0 HA SER A 49 -14.292 -19.324 -8.771 1.00 0.00 H new ATOM 0 HB2 SER A 49 -15.041 -18.408 -6.657 1.00 0.00 H new ATOM 0 HB3 SER A 49 -13.941 -17.254 -7.384 1.00 0.00 H new ATOM 0 HG SER A 49 -16.623 -16.915 -8.093 1.00 0.00 H new ATOM 684 N GLY A 50 -16.544 -20.346 -8.859 1.00 0.00 N ATOM 685 CA GLY A 50 -17.840 -20.974 -9.036 1.00 0.00 C ATOM 686 C GLY A 50 -18.457 -21.412 -7.722 1.00 0.00 C ATOM 687 O GLY A 50 -19.680 -21.507 -7.637 1.00 0.00 O ATOM 0 H GLY A 50 -15.790 -20.984 -8.606 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -18.513 -20.277 -9.535 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -17.735 -21.839 -9.691 1.00 0.00 H new TER 691 GLY A 50 HETATM 692 ZN ZN A 201 -3.316 6.288 -7.268 1.00 0.00 ZN