USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 463 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 63 ASN : amide:sc= -0.872 K(o=-0.54,f=-1.2) USER MOD Set 1.2: A 64 SER OG : rot 79:sc= 0.33 USER MOD Single : A 1 GLY N :NH3+ -154:sc= 0.239 (180deg=0.0581) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc=-0.00559 USER MOD Single : A 15 THR OG1 : rot -75:sc= 1.16 USER MOD Single : A 17 SER OG : rot 180:sc= 0.134 USER MOD Single : A 18 GLN : amide:sc= -0.332 X(o=-0.33,f=-0.33) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= -1.29 K(o=-1.3,f=-0.67) USER MOD Single : A 33 SER OG : rot -45:sc= 0.0144 USER MOD Single : A 37 LYS NZ :NH3+ -123:sc= 0.00419 (180deg=0) USER MOD Single : A 42 TYR OH : rot -25:sc= 1.08 USER MOD Single : A 43 SER OG : rot 180:sc= 0.031 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 GLN : amide:sc= 0.534 K(o=0.53,f=0) USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-2.2!) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0.0548 USER MOD Single : A 54 HIS : no HD1:sc= -0.579 X(o=-0.58,f=-0.32) USER MOD Single : A 55 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0389) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ -168:sc= 0.869 (180deg=0.793) USER MOD Single : A 62 HIS : no HE2:sc= -0.177 X(o=-0.18,f=-0.3) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.179 -15.838 9.495 1.00 0.00 N ATOM 2 CA GLY A 1 5.573 -16.495 8.313 1.00 0.00 C ATOM 3 C GLY A 1 5.507 -15.572 7.138 1.00 0.00 C ATOM 4 O GLY A 1 6.325 -14.672 6.969 1.00 0.00 O ATOM 0 H1 GLY A 1 6.608 -16.558 10.111 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.911 -15.169 9.183 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.444 -15.325 10.022 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.155 -17.378 8.049 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.569 -16.838 8.563 1.00 0.00 H new ATOM 10 N ASP A 2 4.528 -15.797 6.250 1.00 0.00 N ATOM 11 CA ASP A 2 4.424 -15.141 4.963 1.00 0.00 C ATOM 12 C ASP A 2 2.992 -15.184 4.427 1.00 0.00 C ATOM 13 O ASP A 2 2.679 -14.551 3.426 1.00 0.00 O ATOM 14 CB ASP A 2 5.280 -15.834 3.859 1.00 0.00 C ATOM 15 CG ASP A 2 6.675 -16.243 4.298 1.00 0.00 C ATOM 16 OD1 ASP A 2 7.680 -15.560 4.317 1.00 0.00 O ATOM 17 OD2 ASP A 2 6.724 -17.569 4.673 1.00 0.00 O ATOM 0 H ASP A 2 3.772 -16.460 6.423 1.00 0.00 H new ATOM 0 HA ASP A 2 4.770 -14.124 5.149 1.00 0.00 H new ATOM 0 HB2 ASP A 2 4.750 -16.720 3.511 1.00 0.00 H new ATOM 0 HB3 ASP A 2 5.366 -15.158 3.008 1.00 0.00 H new ATOM 23 N ASP A 3 2.052 -15.901 5.078 1.00 0.00 N ATOM 24 CA ASP A 3 0.661 -15.982 4.649 1.00 0.00 C ATOM 25 C ASP A 3 -0.219 -14.943 5.335 1.00 0.00 C ATOM 26 O ASP A 3 -1.442 -15.053 5.411 1.00 0.00 O ATOM 27 CB ASP A 3 0.110 -17.428 4.806 1.00 0.00 C ATOM 28 CG ASP A 3 0.077 -17.949 6.241 1.00 0.00 C ATOM 29 OD1 ASP A 3 -0.401 -17.373 7.200 1.00 0.00 O ATOM 30 OD2 ASP A 3 0.638 -19.202 6.373 1.00 0.00 O ATOM 0 H ASP A 3 2.250 -16.440 5.921 1.00 0.00 H new ATOM 0 HA ASP A 3 0.633 -15.740 3.587 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -0.900 -17.463 4.399 1.00 0.00 H new ATOM 0 HB3 ASP A 3 0.720 -18.101 4.204 1.00 0.00 H new ATOM 36 N VAL A 4 0.431 -13.900 5.844 1.00 0.00 N ATOM 37 CA VAL A 4 -0.125 -12.913 6.746 1.00 0.00 C ATOM 38 C VAL A 4 -0.968 -11.857 6.044 1.00 0.00 C ATOM 39 O VAL A 4 -0.651 -11.361 4.966 1.00 0.00 O ATOM 40 CB VAL A 4 0.955 -12.306 7.646 1.00 0.00 C ATOM 41 CG1 VAL A 4 1.829 -11.257 6.926 1.00 0.00 C ATOM 42 CG2 VAL A 4 0.354 -11.754 8.951 1.00 0.00 C ATOM 0 H VAL A 4 1.410 -13.717 5.623 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.823 -13.445 7.393 1.00 0.00 H new ATOM 0 HB VAL A 4 1.628 -13.122 7.908 1.00 0.00 H new ATOM 0 HG11 VAL A 4 2.574 -10.866 7.619 1.00 0.00 H new ATOM 0 HG12 VAL A 4 2.331 -11.722 6.078 1.00 0.00 H new ATOM 0 HG13 VAL A 4 1.200 -10.441 6.572 1.00 0.00 H new ATOM 0 HG21 VAL A 4 1.148 -11.331 9.567 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.376 -10.979 8.716 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -0.136 -12.561 9.496 1.00 0.00 H new ATOM 52 N LYS A 5 -2.093 -11.467 6.670 1.00 0.00 N ATOM 53 CA LYS A 5 -2.992 -10.431 6.210 1.00 0.00 C ATOM 54 C LYS A 5 -2.650 -9.107 6.868 1.00 0.00 C ATOM 55 O LYS A 5 -3.505 -8.251 7.091 1.00 0.00 O ATOM 56 CB LYS A 5 -4.456 -10.775 6.571 1.00 0.00 C ATOM 57 CG LYS A 5 -5.046 -11.965 5.804 1.00 0.00 C ATOM 58 CD LYS A 5 -5.405 -11.641 4.347 1.00 0.00 C ATOM 59 CE LYS A 5 -6.241 -12.752 3.700 1.00 0.00 C ATOM 60 NZ LYS A 5 -6.612 -12.402 2.311 1.00 0.00 N ATOM 0 H LYS A 5 -2.400 -11.892 7.545 1.00 0.00 H new ATOM 0 HA LYS A 5 -2.882 -10.358 5.128 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.512 -10.986 7.639 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.076 -9.898 6.386 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.330 -12.787 5.819 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.941 -12.312 6.321 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.959 -10.703 4.310 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.490 -11.494 3.772 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.677 -13.685 3.705 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -7.143 -12.922 4.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.177 -13.171 1.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.170 -11.524 2.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.750 -12.264 1.746 1.00 0.00 H new ATOM 74 N SER A 6 -1.366 -8.903 7.206 1.00 0.00 N ATOM 75 CA SER A 6 -0.830 -7.644 7.729 1.00 0.00 C ATOM 76 C SER A 6 -1.070 -6.492 6.783 1.00 0.00 C ATOM 77 O SER A 6 -1.503 -5.410 7.171 1.00 0.00 O ATOM 78 CB SER A 6 0.687 -7.655 8.064 1.00 0.00 C ATOM 79 OG SER A 6 0.956 -8.567 9.126 1.00 0.00 O ATOM 0 H SER A 6 -0.657 -9.631 7.119 1.00 0.00 H new ATOM 0 HA SER A 6 -1.379 -7.518 8.662 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.259 -7.938 7.180 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.011 -6.653 8.346 1.00 0.00 H new ATOM 0 HG SER A 6 1.916 -8.564 9.324 1.00 0.00 H new ATOM 85 N ALA A 7 -0.821 -6.730 5.493 1.00 0.00 N ATOM 86 CA ALA A 7 -1.167 -5.833 4.437 1.00 0.00 C ATOM 87 C ALA A 7 -1.376 -6.645 3.171 1.00 0.00 C ATOM 88 O ALA A 7 -0.773 -7.696 2.972 1.00 0.00 O ATOM 89 CB ALA A 7 -0.036 -4.808 4.251 1.00 0.00 C ATOM 0 H ALA A 7 -0.360 -7.580 5.167 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.083 -5.292 4.672 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.296 -4.121 3.446 1.00 0.00 H new ATOM 0 HB2 ALA A 7 0.103 -4.247 5.175 1.00 0.00 H new ATOM 0 HB3 ALA A 7 0.889 -5.328 4.000 1.00 0.00 H new ATOM 95 N CYS A 8 -2.253 -6.160 2.283 1.00 0.00 N ATOM 96 CA CYS A 8 -2.351 -6.608 0.911 1.00 0.00 C ATOM 97 C CYS A 8 -2.177 -5.398 0.019 1.00 0.00 C ATOM 98 O CYS A 8 -2.432 -4.265 0.420 1.00 0.00 O ATOM 99 CB CYS A 8 -3.711 -7.234 0.537 1.00 0.00 C ATOM 100 SG CYS A 8 -4.149 -8.761 1.423 1.00 0.00 S ATOM 0 H CYS A 8 -2.925 -5.428 2.516 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.588 -7.376 0.784 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.492 -6.495 0.717 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.711 -7.444 -0.533 1.00 0.00 H new ATOM 105 N CYS A 9 -1.721 -5.617 -1.226 1.00 0.00 N ATOM 106 CA CYS A 9 -1.418 -4.521 -2.110 1.00 0.00 C ATOM 107 C CYS A 9 -1.398 -4.999 -3.553 1.00 0.00 C ATOM 108 O CYS A 9 -0.694 -5.933 -3.917 1.00 0.00 O ATOM 109 CB CYS A 9 -0.026 -3.970 -1.709 1.00 0.00 C ATOM 110 SG CYS A 9 0.690 -2.700 -2.790 1.00 0.00 S ATOM 0 H CYS A 9 -1.561 -6.542 -1.624 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.176 -3.742 -2.027 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.100 -3.558 -0.703 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.670 -4.807 -1.660 1.00 0.00 H new ATOM 115 N ASP A 10 -2.177 -4.363 -4.454 1.00 0.00 N ATOM 116 CA ASP A 10 -2.199 -4.752 -5.852 1.00 0.00 C ATOM 117 C ASP A 10 -1.224 -3.962 -6.708 1.00 0.00 C ATOM 118 O ASP A 10 -1.068 -4.254 -7.887 1.00 0.00 O ATOM 119 CB ASP A 10 -3.614 -4.561 -6.442 1.00 0.00 C ATOM 120 CG ASP A 10 -4.468 -5.803 -6.250 1.00 0.00 C ATOM 121 OD1 ASP A 10 -4.915 -6.186 -5.187 1.00 0.00 O ATOM 122 OD2 ASP A 10 -4.741 -6.479 -7.417 1.00 0.00 O ATOM 0 H ASP A 10 -2.792 -3.582 -4.224 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.901 -5.800 -5.873 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -4.097 -3.708 -5.964 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -3.539 -4.330 -7.505 1.00 0.00 H new ATOM 128 N THR A 11 -0.538 -2.956 -6.151 1.00 0.00 N ATOM 129 CA THR A 11 0.350 -2.116 -6.950 1.00 0.00 C ATOM 130 C THR A 11 1.354 -1.437 -6.057 1.00 0.00 C ATOM 131 O THR A 11 1.148 -0.368 -5.468 1.00 0.00 O ATOM 132 CB THR A 11 -0.296 -1.007 -7.789 1.00 0.00 C ATOM 133 OG1 THR A 11 -1.522 -1.400 -8.389 1.00 0.00 O ATOM 134 CG2 THR A 11 0.655 -0.574 -8.906 1.00 0.00 C ATOM 0 H THR A 11 -0.582 -2.709 -5.162 1.00 0.00 H new ATOM 0 HA THR A 11 0.781 -2.828 -7.655 1.00 0.00 H new ATOM 0 HB THR A 11 -0.501 -0.189 -7.098 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.886 -0.653 -8.908 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.188 0.214 -9.497 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.582 -0.200 -8.470 1.00 0.00 H new ATOM 0 HG23 THR A 11 0.874 -1.427 -9.548 1.00 0.00 H new ATOM 142 N CYS A 12 2.512 -2.094 -5.963 1.00 0.00 N ATOM 143 CA CYS A 12 3.729 -1.589 -5.388 1.00 0.00 C ATOM 144 C CYS A 12 4.447 -0.736 -6.408 1.00 0.00 C ATOM 145 O CYS A 12 4.216 -0.827 -7.613 1.00 0.00 O ATOM 146 CB CYS A 12 4.659 -2.753 -4.962 1.00 0.00 C ATOM 147 SG CYS A 12 3.870 -3.845 -3.740 1.00 0.00 S ATOM 0 H CYS A 12 2.616 -3.047 -6.311 1.00 0.00 H new ATOM 0 HA CYS A 12 3.477 -0.997 -4.508 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.938 -3.334 -5.841 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.580 -2.347 -4.544 1.00 0.00 H new ATOM 152 N LEU A 13 5.378 0.092 -5.940 1.00 0.00 N ATOM 153 CA LEU A 13 6.179 0.930 -6.785 1.00 0.00 C ATOM 154 C LEU A 13 7.422 1.172 -5.984 1.00 0.00 C ATOM 155 O LEU A 13 7.446 1.830 -4.937 1.00 0.00 O ATOM 156 CB LEU A 13 5.459 2.254 -7.106 1.00 0.00 C ATOM 157 CG LEU A 13 6.125 3.178 -8.153 1.00 0.00 C ATOM 158 CD1 LEU A 13 5.097 4.200 -8.651 1.00 0.00 C ATOM 159 CD2 LEU A 13 7.365 3.931 -7.647 1.00 0.00 C ATOM 0 H LEU A 13 5.589 0.190 -4.947 1.00 0.00 H new ATOM 0 HA LEU A 13 6.386 0.469 -7.751 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.453 2.017 -7.453 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.352 2.815 -6.178 1.00 0.00 H new ATOM 0 HG LEU A 13 6.470 2.522 -8.952 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.562 4.854 -9.389 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.256 3.678 -9.107 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.741 4.797 -7.811 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.765 4.553 -8.448 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.088 4.561 -6.802 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.123 3.214 -7.332 1.00 0.00 H new ATOM 171 N CYS A 14 8.490 0.504 -6.440 1.00 0.00 N ATOM 172 CA CYS A 14 9.825 0.681 -5.953 1.00 0.00 C ATOM 173 C CYS A 14 10.572 1.690 -6.791 1.00 0.00 C ATOM 174 O CYS A 14 10.499 1.722 -8.018 1.00 0.00 O ATOM 175 CB CYS A 14 10.594 -0.643 -5.792 1.00 0.00 C ATOM 176 SG CYS A 14 9.841 -1.837 -4.617 1.00 0.00 S ATOM 0 H CYS A 14 8.425 -0.193 -7.182 1.00 0.00 H new ATOM 0 HA CYS A 14 9.746 1.083 -4.943 1.00 0.00 H new ATOM 0 HB2 CYS A 14 10.676 -1.120 -6.769 1.00 0.00 H new ATOM 0 HB3 CYS A 14 11.608 -0.419 -5.460 1.00 0.00 H new ATOM 181 N THR A 15 11.293 2.585 -6.117 1.00 0.00 N ATOM 182 CA THR A 15 11.932 3.724 -6.756 1.00 0.00 C ATOM 183 C THR A 15 13.226 3.421 -7.473 1.00 0.00 C ATOM 184 O THR A 15 14.004 2.532 -7.127 1.00 0.00 O ATOM 185 CB THR A 15 12.218 4.880 -5.807 1.00 0.00 C ATOM 186 OG1 THR A 15 12.919 4.450 -4.647 1.00 0.00 O ATOM 187 CG2 THR A 15 10.883 5.480 -5.343 1.00 0.00 C ATOM 0 H THR A 15 11.448 2.536 -5.110 1.00 0.00 H new ATOM 0 HA THR A 15 11.177 4.005 -7.490 1.00 0.00 H new ATOM 0 HB THR A 15 12.829 5.606 -6.343 1.00 0.00 H new ATOM 0 HG1 THR A 15 12.301 3.986 -4.045 1.00 0.00 H new ATOM 0 HG21 THR A 15 11.074 6.310 -4.662 1.00 0.00 H new ATOM 0 HG22 THR A 15 10.326 5.841 -6.208 1.00 0.00 H new ATOM 0 HG23 THR A 15 10.300 4.716 -4.829 1.00 0.00 H new ATOM 195 N ARG A 16 13.493 4.239 -8.501 1.00 0.00 N ATOM 196 CA ARG A 16 14.742 4.332 -9.206 1.00 0.00 C ATOM 197 C ARG A 16 15.677 5.216 -8.406 1.00 0.00 C ATOM 198 O ARG A 16 15.515 6.437 -8.333 1.00 0.00 O ATOM 199 CB ARG A 16 14.518 4.938 -10.604 1.00 0.00 C ATOM 200 CG ARG A 16 13.778 3.985 -11.550 1.00 0.00 C ATOM 201 CD ARG A 16 12.941 4.722 -12.602 1.00 0.00 C ATOM 202 NE ARG A 16 12.524 3.748 -13.656 1.00 0.00 N ATOM 203 CZ ARG A 16 11.527 2.825 -13.518 1.00 0.00 C ATOM 204 NH1 ARG A 16 10.765 2.752 -12.391 1.00 0.00 N ATOM 205 NH2 ARG A 16 11.297 1.956 -14.546 1.00 0.00 N ATOM 0 H ARG A 16 12.792 4.882 -8.869 1.00 0.00 H new ATOM 0 HA ARG A 16 15.175 3.339 -9.327 1.00 0.00 H new ATOM 0 HB2 ARG A 16 13.949 5.863 -10.508 1.00 0.00 H new ATOM 0 HB3 ARG A 16 15.482 5.201 -11.040 1.00 0.00 H new ATOM 0 HG2 ARG A 16 14.503 3.344 -12.053 1.00 0.00 H new ATOM 0 HG3 ARG A 16 13.128 3.334 -10.966 1.00 0.00 H new ATOM 0 HD2 ARG A 16 12.064 5.174 -12.138 1.00 0.00 H new ATOM 0 HD3 ARG A 16 13.520 5.532 -13.045 1.00 0.00 H new ATOM 0 HE ARG A 16 13.022 3.775 -14.546 1.00 0.00 H new ATOM 0 HH11 ARG A 16 10.932 3.398 -11.620 1.00 0.00 H new ATOM 0 HH12 ARG A 16 10.028 2.051 -12.318 1.00 0.00 H new ATOM 0 HH21 ARG A 16 11.864 2.006 -15.392 1.00 0.00 H new ATOM 0 HH22 ARG A 16 10.558 1.257 -14.467 1.00 0.00 H new ATOM 219 N SER A 17 16.662 4.612 -7.739 1.00 0.00 N ATOM 220 CA SER A 17 17.412 5.282 -6.703 1.00 0.00 C ATOM 221 C SER A 17 18.490 4.352 -6.213 1.00 0.00 C ATOM 222 O SER A 17 18.652 3.226 -6.672 1.00 0.00 O ATOM 223 CB SER A 17 16.540 5.670 -5.473 1.00 0.00 C ATOM 224 OG SER A 17 17.157 6.660 -4.652 1.00 0.00 O ATOM 0 H SER A 17 16.953 3.649 -7.909 1.00 0.00 H new ATOM 0 HA SER A 17 17.812 6.197 -7.140 1.00 0.00 H new ATOM 0 HB2 SER A 17 15.575 6.041 -5.819 1.00 0.00 H new ATOM 0 HB3 SER A 17 16.344 4.779 -4.876 1.00 0.00 H new ATOM 0 HG SER A 17 16.570 6.870 -3.896 1.00 0.00 H new ATOM 230 N GLN A 18 19.263 4.818 -5.242 1.00 0.00 N ATOM 231 CA GLN A 18 20.369 4.124 -4.656 1.00 0.00 C ATOM 232 C GLN A 18 20.567 4.713 -3.259 1.00 0.00 C ATOM 233 O GLN A 18 20.966 5.879 -3.154 1.00 0.00 O ATOM 234 CB GLN A 18 21.640 4.324 -5.512 1.00 0.00 C ATOM 235 CG GLN A 18 22.685 3.189 -5.383 1.00 0.00 C ATOM 236 CD GLN A 18 23.152 2.937 -3.954 1.00 0.00 C ATOM 237 OE1 GLN A 18 22.870 1.896 -3.354 1.00 0.00 O ATOM 238 NE2 GLN A 18 23.880 3.913 -3.374 1.00 0.00 N ATOM 0 H GLN A 18 19.116 5.740 -4.830 1.00 0.00 H new ATOM 0 HA GLN A 18 20.177 3.052 -4.603 1.00 0.00 H new ATOM 0 HB2 GLN A 18 21.348 4.415 -6.558 1.00 0.00 H new ATOM 0 HB3 GLN A 18 22.109 5.266 -5.229 1.00 0.00 H new ATOM 0 HG2 GLN A 18 22.258 2.269 -5.783 1.00 0.00 H new ATOM 0 HG3 GLN A 18 23.550 3.433 -5.999 1.00 0.00 H new ATOM 0 HE21 GLN A 18 24.099 4.763 -3.893 1.00 0.00 H new ATOM 0 HE22 GLN A 18 24.212 3.801 -2.416 1.00 0.00 H new ATOM 247 N PRO A 19 20.299 4.008 -2.167 1.00 0.00 N ATOM 248 CA PRO A 19 19.547 2.752 -2.110 1.00 0.00 C ATOM 249 C PRO A 19 18.082 2.954 -2.499 1.00 0.00 C ATOM 250 O PRO A 19 17.637 4.102 -2.527 1.00 0.00 O ATOM 251 CB PRO A 19 19.696 2.355 -0.631 1.00 0.00 C ATOM 252 CG PRO A 19 19.720 3.691 0.111 1.00 0.00 C ATOM 253 CD PRO A 19 20.505 4.592 -0.840 1.00 0.00 C ATOM 0 HA PRO A 19 19.908 1.993 -2.804 1.00 0.00 H new ATOM 0 HB2 PRO A 19 18.867 1.730 -0.300 1.00 0.00 H new ATOM 0 HB3 PRO A 19 20.611 1.787 -0.460 1.00 0.00 H new ATOM 0 HG2 PRO A 19 18.715 4.072 0.291 1.00 0.00 H new ATOM 0 HG3 PRO A 19 20.208 3.606 1.082 1.00 0.00 H new ATOM 0 HD2 PRO A 19 20.143 5.619 -0.800 1.00 0.00 H new ATOM 0 HD3 PRO A 19 21.563 4.616 -0.579 1.00 0.00 H new ATOM 261 N PRO A 20 17.313 1.938 -2.854 1.00 0.00 N ATOM 262 CA PRO A 20 15.920 2.113 -3.234 1.00 0.00 C ATOM 263 C PRO A 20 15.027 2.394 -2.046 1.00 0.00 C ATOM 264 O PRO A 20 15.446 2.364 -0.887 1.00 0.00 O ATOM 265 CB PRO A 20 15.573 0.758 -3.865 1.00 0.00 C ATOM 266 CG PRO A 20 16.410 -0.232 -3.059 1.00 0.00 C ATOM 267 CD PRO A 20 17.719 0.528 -2.854 1.00 0.00 C ATOM 0 HA PRO A 20 15.773 2.966 -3.897 1.00 0.00 H new ATOM 0 HB2 PRO A 20 14.508 0.540 -3.788 1.00 0.00 H new ATOM 0 HB3 PRO A 20 15.828 0.731 -4.924 1.00 0.00 H new ATOM 0 HG2 PRO A 20 15.936 -0.486 -2.111 1.00 0.00 H new ATOM 0 HG3 PRO A 20 16.564 -1.166 -3.599 1.00 0.00 H new ATOM 0 HD2 PRO A 20 18.199 0.251 -1.916 1.00 0.00 H new ATOM 0 HD3 PRO A 20 18.432 0.318 -3.651 1.00 0.00 H new ATOM 275 N THR A 21 13.748 2.621 -2.344 1.00 0.00 N ATOM 276 CA THR A 21 12.734 3.061 -1.400 1.00 0.00 C ATOM 277 C THR A 21 11.442 2.665 -2.064 1.00 0.00 C ATOM 278 O THR A 21 11.314 2.780 -3.281 1.00 0.00 O ATOM 279 CB THR A 21 12.691 4.585 -1.235 1.00 0.00 C ATOM 280 OG1 THR A 21 13.926 5.107 -0.758 1.00 0.00 O ATOM 281 CG2 THR A 21 11.632 4.989 -0.209 1.00 0.00 C ATOM 0 H THR A 21 13.381 2.497 -3.287 1.00 0.00 H new ATOM 0 HA THR A 21 12.923 2.632 -0.416 1.00 0.00 H new ATOM 0 HB THR A 21 12.467 4.984 -2.224 1.00 0.00 H new ATOM 0 HG1 THR A 21 13.857 6.080 -0.668 1.00 0.00 H new ATOM 0 HG21 THR A 21 11.619 6.074 -0.108 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.653 4.644 -0.541 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.868 4.538 0.755 1.00 0.00 H new ATOM 289 N CYS A 22 10.450 2.141 -1.330 1.00 0.00 N ATOM 290 CA CYS A 22 9.316 1.525 -1.989 1.00 0.00 C ATOM 291 C CYS A 22 8.070 1.772 -1.189 1.00 0.00 C ATOM 292 O CYS A 22 8.123 2.161 -0.023 1.00 0.00 O ATOM 293 CB CYS A 22 9.576 -0.003 -2.169 1.00 0.00 C ATOM 294 SG CYS A 22 8.534 -0.833 -3.412 1.00 0.00 S ATOM 0 H CYS A 22 10.418 2.135 -0.311 1.00 0.00 H new ATOM 0 HA CYS A 22 9.181 1.966 -2.977 1.00 0.00 H new ATOM 0 HB2 CYS A 22 10.621 -0.147 -2.442 1.00 0.00 H new ATOM 0 HB3 CYS A 22 9.427 -0.495 -1.208 1.00 0.00 H new ATOM 299 N ARG A 23 6.910 1.555 -1.819 1.00 0.00 N ATOM 300 CA ARG A 23 5.636 2.041 -1.336 1.00 0.00 C ATOM 301 C ARG A 23 4.553 1.486 -2.237 1.00 0.00 C ATOM 302 O ARG A 23 4.756 1.193 -3.414 1.00 0.00 O ATOM 303 CB ARG A 23 5.487 3.594 -1.444 1.00 0.00 C ATOM 304 CG ARG A 23 5.992 4.408 -0.238 1.00 0.00 C ATOM 305 CD ARG A 23 5.811 5.933 -0.340 1.00 0.00 C ATOM 306 NE ARG A 23 4.357 6.255 -0.489 1.00 0.00 N ATOM 307 CZ ARG A 23 3.718 6.549 -1.663 1.00 0.00 C ATOM 308 NH1 ARG A 23 4.390 6.756 -2.831 1.00 0.00 N ATOM 309 NH2 ARG A 23 2.353 6.603 -1.640 1.00 0.00 N ATOM 0 H ARG A 23 6.841 1.028 -2.690 1.00 0.00 H new ATOM 0 HA ARG A 23 5.563 1.737 -0.292 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.022 3.929 -2.333 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.434 3.828 -1.599 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.475 4.058 0.655 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.052 4.195 -0.097 1.00 0.00 H new ATOM 0 HD2 ARG A 23 6.212 6.418 0.550 1.00 0.00 H new ATOM 0 HD3 ARG A 23 6.369 6.320 -1.193 1.00 0.00 H new ATOM 0 HE ARG A 23 3.792 6.255 0.360 1.00 0.00 H new ATOM 0 HH11 ARG A 23 5.408 6.694 -2.852 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.875 6.973 -3.684 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.850 6.428 -0.770 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.837 6.819 -2.493 1.00 0.00 H new ATOM 323 N CYS A 24 3.356 1.299 -1.658 1.00 0.00 N ATOM 324 CA CYS A 24 2.173 0.841 -2.364 1.00 0.00 C ATOM 325 C CYS A 24 1.351 2.003 -2.862 1.00 0.00 C ATOM 326 O CYS A 24 0.661 2.678 -2.103 1.00 0.00 O ATOM 327 CB CYS A 24 1.284 -0.084 -1.499 1.00 0.00 C ATOM 328 SG CYS A 24 1.967 -1.760 -1.533 1.00 0.00 S ATOM 0 H CYS A 24 3.192 1.468 -0.666 1.00 0.00 H new ATOM 0 HA CYS A 24 2.535 0.261 -3.213 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.243 0.285 -0.474 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.262 -0.086 -1.878 1.00 0.00 H new ATOM 333 N VAL A 25 1.428 2.279 -4.180 1.00 0.00 N ATOM 334 CA VAL A 25 0.575 3.236 -4.855 1.00 0.00 C ATOM 335 C VAL A 25 -0.905 2.905 -4.818 1.00 0.00 C ATOM 336 O VAL A 25 -1.756 3.793 -4.854 1.00 0.00 O ATOM 337 CB VAL A 25 1.075 3.628 -6.236 1.00 0.00 C ATOM 338 CG1 VAL A 25 2.469 4.254 -6.046 1.00 0.00 C ATOM 339 CG2 VAL A 25 1.121 2.446 -7.219 1.00 0.00 C ATOM 0 H VAL A 25 2.100 1.828 -4.801 1.00 0.00 H new ATOM 0 HA VAL A 25 0.659 4.137 -4.248 1.00 0.00 H new ATOM 0 HB VAL A 25 0.381 4.338 -6.686 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.869 4.552 -7.015 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.390 5.129 -5.401 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.136 3.524 -5.587 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.486 2.791 -8.186 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.790 1.677 -6.832 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.120 2.031 -7.336 1.00 0.00 H new ATOM 349 N ASP A 26 -1.240 1.599 -4.733 1.00 0.00 N ATOM 350 CA ASP A 26 -2.603 1.096 -4.677 1.00 0.00 C ATOM 351 C ASP A 26 -3.248 1.355 -3.324 1.00 0.00 C ATOM 352 O ASP A 26 -2.974 0.676 -2.339 1.00 0.00 O ATOM 353 CB ASP A 26 -2.655 -0.411 -5.042 1.00 0.00 C ATOM 354 CG ASP A 26 -4.041 -0.983 -5.329 1.00 0.00 C ATOM 355 OD1 ASP A 26 -4.637 -1.740 -4.587 1.00 0.00 O ATOM 356 OD2 ASP A 26 -4.544 -0.699 -6.587 1.00 0.00 O ATOM 0 H ASP A 26 -0.541 0.857 -4.701 1.00 0.00 H new ATOM 0 HA ASP A 26 -3.182 1.645 -5.420 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -2.028 -0.574 -5.919 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.212 -0.978 -4.223 1.00 0.00 H new ATOM 362 N VAL A 27 -4.126 2.364 -3.278 1.00 0.00 N ATOM 363 CA VAL A 27 -4.766 2.840 -2.069 1.00 0.00 C ATOM 364 C VAL A 27 -5.995 2.043 -1.697 1.00 0.00 C ATOM 365 O VAL A 27 -6.695 1.471 -2.539 1.00 0.00 O ATOM 366 CB VAL A 27 -5.137 4.315 -2.147 1.00 0.00 C ATOM 367 CG1 VAL A 27 -3.868 5.119 -2.434 1.00 0.00 C ATOM 368 CG2 VAL A 27 -6.226 4.610 -3.190 1.00 0.00 C ATOM 0 H VAL A 27 -4.412 2.879 -4.110 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.017 2.703 -1.289 1.00 0.00 H new ATOM 0 HB VAL A 27 -5.565 4.610 -1.189 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -4.115 6.179 -2.493 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.147 4.959 -1.633 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -3.437 4.793 -3.381 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -6.445 5.678 -3.196 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -5.877 4.306 -4.177 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.130 4.056 -2.938 1.00 0.00 H new ATOM 378 N ARG A 28 -6.270 1.985 -0.383 1.00 0.00 N ATOM 379 CA ARG A 28 -7.297 1.127 0.153 1.00 0.00 C ATOM 380 C ARG A 28 -8.264 1.836 1.056 1.00 0.00 C ATOM 381 O ARG A 28 -8.068 2.977 1.460 1.00 0.00 O ATOM 382 CB ARG A 28 -6.666 -0.041 0.944 1.00 0.00 C ATOM 383 CG ARG A 28 -5.924 -1.045 0.052 1.00 0.00 C ATOM 384 CD ARG A 28 -6.846 -1.695 -0.982 1.00 0.00 C ATOM 385 NE ARG A 28 -6.010 -2.443 -1.964 1.00 0.00 N ATOM 386 CZ ARG A 28 -5.748 -3.781 -1.902 1.00 0.00 C ATOM 387 NH1 ARG A 28 -6.103 -4.554 -0.841 1.00 0.00 N ATOM 388 NH2 ARG A 28 -5.121 -4.353 -2.968 1.00 0.00 N ATOM 0 H ARG A 28 -5.779 2.536 0.321 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.853 0.764 -0.712 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.972 0.362 1.682 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.449 -0.563 1.494 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.107 -0.537 -0.461 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.477 -1.820 0.675 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.548 -2.370 -0.492 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.438 -0.935 -1.491 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.605 -1.917 -2.738 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.587 -4.137 -0.046 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.885 -5.551 -0.841 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.865 -3.784 -3.775 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.908 -5.350 -2.959 1.00 0.00 H new ATOM 402 N GLU A 29 -9.363 1.126 1.371 1.00 0.00 N ATOM 403 CA GLU A 29 -10.194 1.300 2.533 1.00 0.00 C ATOM 404 C GLU A 29 -9.395 1.290 3.836 1.00 0.00 C ATOM 405 O GLU A 29 -9.268 2.291 4.537 1.00 0.00 O ATOM 406 CB GLU A 29 -11.283 0.203 2.491 1.00 0.00 C ATOM 407 CG GLU A 29 -12.311 0.393 1.347 1.00 0.00 C ATOM 408 CD GLU A 29 -13.158 -0.864 1.168 1.00 0.00 C ATOM 409 OE1 GLU A 29 -12.869 -1.841 0.505 1.00 0.00 O ATOM 410 OE2 GLU A 29 -14.310 -0.833 1.909 1.00 0.00 O ATOM 0 H GLU A 29 -9.699 0.373 0.770 1.00 0.00 H new ATOM 0 HA GLU A 29 -10.660 2.285 2.512 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.803 -0.769 2.379 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -11.811 0.190 3.444 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -12.956 1.243 1.568 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -11.790 0.622 0.417 1.00 0.00 H new ATOM 418 N SER A 30 -8.854 0.109 4.194 1.00 0.00 N ATOM 419 CA SER A 30 -7.934 -0.090 5.301 1.00 0.00 C ATOM 420 C SER A 30 -6.522 0.371 5.095 1.00 0.00 C ATOM 421 O SER A 30 -5.828 -0.013 4.159 1.00 0.00 O ATOM 422 CB SER A 30 -7.854 -1.523 5.884 1.00 0.00 C ATOM 423 OG SER A 30 -9.129 -1.974 6.349 1.00 0.00 O ATOM 0 H SER A 30 -9.061 -0.756 3.694 1.00 0.00 H new ATOM 0 HA SER A 30 -8.427 0.568 6.017 1.00 0.00 H new ATOM 0 HB2 SER A 30 -7.482 -2.207 5.121 1.00 0.00 H new ATOM 0 HB3 SER A 30 -7.138 -1.543 6.706 1.00 0.00 H new ATOM 0 HG SER A 30 -9.044 -2.882 6.709 1.00 0.00 H new ATOM 429 N CYS A 31 -6.038 1.182 6.047 1.00 0.00 N ATOM 430 CA CYS A 31 -4.641 1.536 6.145 1.00 0.00 C ATOM 431 C CYS A 31 -4.079 0.880 7.382 1.00 0.00 C ATOM 432 O CYS A 31 -4.592 1.022 8.488 1.00 0.00 O ATOM 433 CB CYS A 31 -4.435 3.061 6.163 1.00 0.00 C ATOM 434 SG CYS A 31 -2.697 3.538 5.889 1.00 0.00 S ATOM 0 H CYS A 31 -6.621 1.606 6.769 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.109 1.177 5.264 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.058 3.517 5.394 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.770 3.458 7.121 1.00 0.00 H new ATOM 439 N HIS A 32 -3.026 0.066 7.201 1.00 0.00 N ATOM 440 CA HIS A 32 -2.478 -0.776 8.239 1.00 0.00 C ATOM 441 C HIS A 32 -1.362 -0.050 8.947 1.00 0.00 C ATOM 442 O HIS A 32 -0.780 0.898 8.431 1.00 0.00 O ATOM 443 CB HIS A 32 -1.916 -2.090 7.650 1.00 0.00 C ATOM 444 CG HIS A 32 -2.942 -2.871 6.895 1.00 0.00 C ATOM 445 ND1 HIS A 32 -3.164 -2.628 5.571 1.00 0.00 N ATOM 446 CD2 HIS A 32 -3.801 -3.844 7.274 1.00 0.00 C ATOM 447 CE1 HIS A 32 -4.132 -3.420 5.156 1.00 0.00 C ATOM 448 NE2 HIS A 32 -4.538 -4.175 6.168 1.00 0.00 N ATOM 0 H HIS A 32 -2.535 -0.016 6.311 1.00 0.00 H new ATOM 0 HA HIS A 32 -3.281 -1.013 8.937 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -1.082 -1.858 6.987 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.520 -2.705 8.458 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -3.889 -4.277 8.259 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -4.531 -3.450 4.153 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -5.273 -4.881 6.129 1.00 0.00 H new ATOM 457 N SER A 33 -1.012 -0.492 10.162 1.00 0.00 N ATOM 458 CA SER A 33 0.009 0.167 10.969 1.00 0.00 C ATOM 459 C SER A 33 1.412 -0.310 10.612 1.00 0.00 C ATOM 460 O SER A 33 2.415 0.083 11.210 1.00 0.00 O ATOM 461 CB SER A 33 -0.279 -0.044 12.478 1.00 0.00 C ATOM 462 OG SER A 33 0.361 0.932 13.302 1.00 0.00 O ATOM 0 H SER A 33 -1.428 -1.311 10.606 1.00 0.00 H new ATOM 0 HA SER A 33 -0.032 1.234 10.749 1.00 0.00 H new ATOM 0 HB2 SER A 33 -1.355 -0.007 12.647 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.056 -1.039 12.772 1.00 0.00 H new ATOM 0 HG SER A 33 1.289 1.050 13.009 1.00 0.00 H new ATOM 468 N ALA A 34 1.530 -1.151 9.565 1.00 0.00 N ATOM 469 CA ALA A 34 2.768 -1.590 8.970 1.00 0.00 C ATOM 470 C ALA A 34 3.567 -0.429 8.389 1.00 0.00 C ATOM 471 O ALA A 34 4.772 -0.306 8.608 1.00 0.00 O ATOM 472 CB ALA A 34 2.501 -2.698 7.928 1.00 0.00 C ATOM 0 H ALA A 34 0.713 -1.551 9.103 1.00 0.00 H new ATOM 0 HA ALA A 34 3.389 -2.017 9.758 1.00 0.00 H new ATOM 0 HB1 ALA A 34 3.445 -3.019 7.488 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.021 -3.547 8.415 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.849 -2.312 7.145 1.00 0.00 H new ATOM 478 N CYS A 35 2.892 0.502 7.697 1.00 0.00 N ATOM 479 CA CYS A 35 3.436 1.799 7.370 1.00 0.00 C ATOM 480 C CYS A 35 3.107 2.800 8.475 1.00 0.00 C ATOM 481 O CYS A 35 2.044 2.760 9.090 1.00 0.00 O ATOM 482 CB CYS A 35 2.932 2.246 5.981 1.00 0.00 C ATOM 483 SG CYS A 35 1.166 2.678 5.857 1.00 0.00 S ATOM 0 H CYS A 35 1.943 0.359 7.352 1.00 0.00 H new ATOM 0 HA CYS A 35 4.523 1.743 7.310 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.517 3.110 5.668 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.138 1.446 5.270 1.00 0.00 H new ATOM 488 N ASP A 36 4.031 3.728 8.809 1.00 0.00 N ATOM 489 CA ASP A 36 3.869 4.534 10.013 1.00 0.00 C ATOM 490 C ASP A 36 2.856 5.662 9.864 1.00 0.00 C ATOM 491 O ASP A 36 2.163 6.003 10.818 1.00 0.00 O ATOM 492 CB ASP A 36 5.233 5.105 10.498 1.00 0.00 C ATOM 493 CG ASP A 36 5.142 5.645 11.920 1.00 0.00 C ATOM 494 OD1 ASP A 36 4.465 5.191 12.817 1.00 0.00 O ATOM 495 OD2 ASP A 36 5.938 6.742 12.122 1.00 0.00 O ATOM 0 H ASP A 36 4.873 3.926 8.269 1.00 0.00 H new ATOM 0 HA ASP A 36 3.472 3.852 10.765 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.992 4.324 10.453 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.554 5.901 9.826 1.00 0.00 H new ATOM 501 N LYS A 37 2.761 6.282 8.674 1.00 0.00 N ATOM 502 CA LYS A 37 1.877 7.394 8.421 1.00 0.00 C ATOM 503 C LYS A 37 0.794 7.037 7.422 1.00 0.00 C ATOM 504 O LYS A 37 1.000 7.053 6.207 1.00 0.00 O ATOM 505 CB LYS A 37 2.644 8.652 7.955 1.00 0.00 C ATOM 506 CG LYS A 37 1.810 9.935 8.072 1.00 0.00 C ATOM 507 CD LYS A 37 1.661 10.407 9.526 1.00 0.00 C ATOM 508 CE LYS A 37 0.628 11.522 9.707 1.00 0.00 C ATOM 509 NZ LYS A 37 0.573 11.932 11.126 1.00 0.00 N ATOM 0 H LYS A 37 3.312 6.008 7.860 1.00 0.00 H new ATOM 0 HA LYS A 37 1.399 7.627 9.372 1.00 0.00 H new ATOM 0 HB2 LYS A 37 3.552 8.759 8.549 1.00 0.00 H new ATOM 0 HB3 LYS A 37 2.955 8.519 6.919 1.00 0.00 H new ATOM 0 HG2 LYS A 37 2.278 10.724 7.483 1.00 0.00 H new ATOM 0 HG3 LYS A 37 0.822 9.763 7.646 1.00 0.00 H new ATOM 0 HD2 LYS A 37 1.378 9.557 10.148 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.628 10.758 9.886 1.00 0.00 H new ATOM 0 HE2 LYS A 37 0.889 12.376 9.083 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -0.353 11.177 9.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -0.399 11.825 11.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 1.213 11.333 11.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 0.866 12.926 11.212 1.00 0.00 H new ATOM 523 N CYS A 38 -0.391 6.698 7.947 1.00 0.00 N ATOM 524 CA CYS A 38 -1.633 6.543 7.236 1.00 0.00 C ATOM 525 C CYS A 38 -2.369 7.853 7.110 1.00 0.00 C ATOM 526 O CYS A 38 -2.773 8.449 8.106 1.00 0.00 O ATOM 527 CB CYS A 38 -2.520 5.573 8.038 1.00 0.00 C ATOM 528 SG CYS A 38 -2.018 3.857 7.766 1.00 0.00 S ATOM 0 H CYS A 38 -0.497 6.517 8.945 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.417 6.170 6.235 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.456 5.810 9.100 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.562 5.701 7.745 1.00 0.00 H new ATOM 533 N VAL A 39 -2.587 8.334 5.881 1.00 0.00 N ATOM 534 CA VAL A 39 -3.411 9.482 5.608 1.00 0.00 C ATOM 535 C VAL A 39 -4.578 8.962 4.797 1.00 0.00 C ATOM 536 O VAL A 39 -4.439 7.946 4.119 1.00 0.00 O ATOM 537 CB VAL A 39 -2.581 10.445 4.794 1.00 0.00 C ATOM 538 CG1 VAL A 39 -3.363 11.684 4.365 1.00 0.00 C ATOM 539 CG2 VAL A 39 -1.378 10.893 5.636 1.00 0.00 C ATOM 0 H VAL A 39 -2.181 7.917 5.043 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.766 9.991 6.504 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.269 9.923 3.889 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.715 12.340 3.783 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.216 11.383 3.756 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -3.717 12.215 5.249 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.769 11.590 5.059 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.731 11.384 6.543 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -0.778 10.024 5.905 1.00 0.00 H new ATOM 549 N CYS A 40 -5.742 9.637 4.816 1.00 0.00 N ATOM 550 CA CYS A 40 -6.906 9.186 4.101 1.00 0.00 C ATOM 551 C CYS A 40 -7.742 10.348 3.626 1.00 0.00 C ATOM 552 O CYS A 40 -8.114 11.246 4.380 1.00 0.00 O ATOM 553 CB CYS A 40 -7.873 8.398 5.007 1.00 0.00 C ATOM 554 SG CYS A 40 -7.273 6.807 5.642 1.00 0.00 S ATOM 0 H CYS A 40 -5.882 10.506 5.332 1.00 0.00 H new ATOM 0 HA CYS A 40 -6.512 8.579 3.286 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -8.134 9.028 5.857 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -8.792 8.218 4.450 1.00 0.00 H new ATOM 559 N ALA A 41 -8.071 10.338 2.328 1.00 0.00 N ATOM 560 CA ALA A 41 -9.181 11.082 1.794 1.00 0.00 C ATOM 561 C ALA A 41 -10.506 10.543 2.293 1.00 0.00 C ATOM 562 O ALA A 41 -10.775 9.341 2.243 1.00 0.00 O ATOM 563 CB ALA A 41 -9.147 11.143 0.267 1.00 0.00 C ATOM 0 H ALA A 41 -7.559 9.803 1.626 1.00 0.00 H new ATOM 0 HA ALA A 41 -9.082 12.104 2.160 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -10.003 11.714 -0.093 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -8.226 11.627 -0.057 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -9.188 10.132 -0.139 1.00 0.00 H new ATOM 569 N TYR A 42 -11.389 11.443 2.741 1.00 0.00 N ATOM 570 CA TYR A 42 -12.642 11.130 3.401 1.00 0.00 C ATOM 571 C TYR A 42 -13.789 10.827 2.450 1.00 0.00 C ATOM 572 O TYR A 42 -14.969 11.016 2.741 1.00 0.00 O ATOM 573 CB TYR A 42 -12.988 12.267 4.384 1.00 0.00 C ATOM 574 CG TYR A 42 -12.957 13.632 3.732 1.00 0.00 C ATOM 575 CD1 TYR A 42 -14.052 14.084 2.973 1.00 0.00 C ATOM 576 CD2 TYR A 42 -11.825 14.463 3.840 1.00 0.00 C ATOM 577 CE1 TYR A 42 -14.012 15.320 2.320 1.00 0.00 C ATOM 578 CE2 TYR A 42 -11.798 15.713 3.208 1.00 0.00 C ATOM 579 CZ TYR A 42 -12.882 16.129 2.435 1.00 0.00 C ATOM 580 OH TYR A 42 -12.800 17.342 1.732 1.00 0.00 O ATOM 0 H TYR A 42 -11.235 12.447 2.645 1.00 0.00 H new ATOM 0 HA TYR A 42 -12.500 10.198 3.949 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -13.979 12.091 4.802 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -12.283 12.250 5.215 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -14.936 13.468 2.894 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -10.971 14.134 4.414 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -14.854 15.647 1.728 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -10.937 16.355 3.319 1.00 0.00 H new ATOM 0 HH TYR A 42 -13.373 17.299 0.938 1.00 0.00 H new ATOM 590 N SER A 43 -13.407 10.300 1.288 1.00 0.00 N ATOM 591 CA SER A 43 -14.194 9.870 0.156 1.00 0.00 C ATOM 592 C SER A 43 -15.177 8.768 0.477 1.00 0.00 C ATOM 593 O SER A 43 -15.383 8.372 1.622 1.00 0.00 O ATOM 594 CB SER A 43 -13.280 9.361 -0.997 1.00 0.00 C ATOM 595 OG SER A 43 -12.116 10.179 -1.120 1.00 0.00 O ATOM 0 H SER A 43 -12.414 10.151 1.106 1.00 0.00 H new ATOM 0 HA SER A 43 -14.756 10.755 -0.142 1.00 0.00 H new ATOM 0 HB2 SER A 43 -12.986 8.329 -0.806 1.00 0.00 H new ATOM 0 HB3 SER A 43 -13.834 9.366 -1.936 1.00 0.00 H new ATOM 0 HG SER A 43 -11.554 9.841 -1.849 1.00 0.00 H new ATOM 601 N ASN A 44 -15.786 8.172 -0.554 1.00 0.00 N ATOM 602 CA ASN A 44 -16.743 7.117 -0.365 1.00 0.00 C ATOM 603 C ASN A 44 -16.704 6.135 -1.545 1.00 0.00 C ATOM 604 O ASN A 44 -17.197 6.447 -2.635 1.00 0.00 O ATOM 605 CB ASN A 44 -18.135 7.755 -0.206 1.00 0.00 C ATOM 606 CG ASN A 44 -19.164 6.741 0.257 1.00 0.00 C ATOM 607 OD1 ASN A 44 -20.053 6.352 -0.507 1.00 0.00 O ATOM 608 ND2 ASN A 44 -19.047 6.257 1.511 1.00 0.00 N ATOM 0 H ASN A 44 -15.620 8.417 -1.530 1.00 0.00 H new ATOM 0 HA ASN A 44 -16.504 6.544 0.531 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -18.081 8.573 0.512 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -18.449 8.185 -1.157 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -19.702 5.552 1.849 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -18.303 6.596 2.121 1.00 0.00 H new ATOM 615 N PRO A 45 -16.131 4.940 -1.370 1.00 0.00 N ATOM 616 CA PRO A 45 -15.423 4.490 -0.168 1.00 0.00 C ATOM 617 C PRO A 45 -14.130 5.272 0.029 1.00 0.00 C ATOM 618 O PRO A 45 -13.633 5.820 -0.958 1.00 0.00 O ATOM 619 CB PRO A 45 -15.180 3.001 -0.447 1.00 0.00 C ATOM 620 CG PRO A 45 -15.037 2.919 -1.968 1.00 0.00 C ATOM 621 CD PRO A 45 -16.026 3.976 -2.467 1.00 0.00 C ATOM 0 HA PRO A 45 -15.978 4.649 0.756 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -14.282 2.643 0.057 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -16.009 2.389 -0.092 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -14.018 3.136 -2.289 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -15.285 1.926 -2.343 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -15.668 4.453 -3.379 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -16.995 3.533 -2.698 1.00 0.00 H new ATOM 629 N PRO A 46 -13.597 5.431 1.235 1.00 0.00 N ATOM 630 CA PRO A 46 -12.472 6.317 1.476 1.00 0.00 C ATOM 631 C PRO A 46 -11.219 5.764 0.860 1.00 0.00 C ATOM 632 O PRO A 46 -11.161 4.590 0.496 1.00 0.00 O ATOM 633 CB PRO A 46 -12.386 6.404 2.999 1.00 0.00 C ATOM 634 CG PRO A 46 -12.939 5.066 3.475 1.00 0.00 C ATOM 635 CD PRO A 46 -14.027 4.740 2.450 1.00 0.00 C ATOM 0 HA PRO A 46 -12.596 7.302 1.026 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -11.359 6.553 3.333 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -12.972 7.238 3.385 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -12.166 4.298 3.497 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -13.347 5.137 4.483 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -14.112 3.665 2.288 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -15.004 5.090 2.782 1.00 0.00 H new ATOM 643 N GLN A 47 -10.210 6.614 0.671 1.00 0.00 N ATOM 644 CA GLN A 47 -8.996 6.206 0.025 1.00 0.00 C ATOM 645 C GLN A 47 -7.928 6.557 0.995 1.00 0.00 C ATOM 646 O GLN A 47 -8.035 7.570 1.678 1.00 0.00 O ATOM 647 CB GLN A 47 -8.774 6.974 -1.295 1.00 0.00 C ATOM 648 CG GLN A 47 -9.921 6.834 -2.317 1.00 0.00 C ATOM 649 CD GLN A 47 -9.923 5.470 -3.004 1.00 0.00 C ATOM 650 OE1 GLN A 47 -9.329 5.293 -4.072 1.00 0.00 O ATOM 651 NE2 GLN A 47 -10.589 4.481 -2.380 1.00 0.00 N ATOM 0 H GLN A 47 -10.225 7.591 0.963 1.00 0.00 H new ATOM 0 HA GLN A 47 -9.013 5.147 -0.233 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -8.635 8.031 -1.067 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -7.850 6.622 -1.754 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -10.875 6.985 -1.812 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -9.831 7.617 -3.070 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -11.068 4.666 -1.499 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -10.615 3.547 -2.788 1.00 0.00 H new ATOM 660 N CYS A 48 -6.857 5.771 1.054 1.00 0.00 N ATOM 661 CA CYS A 48 -5.963 5.858 2.171 1.00 0.00 C ATOM 662 C CYS A 48 -4.647 5.290 1.745 1.00 0.00 C ATOM 663 O CYS A 48 -4.542 4.232 1.113 1.00 0.00 O ATOM 664 CB CYS A 48 -6.384 5.000 3.388 1.00 0.00 C ATOM 665 SG CYS A 48 -7.908 5.482 4.247 1.00 0.00 S ATOM 0 H CYS A 48 -6.602 5.082 0.347 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.946 6.908 2.464 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -6.495 3.969 3.053 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -5.568 5.014 4.111 1.00 0.00 H new ATOM 670 N GLN A 49 -3.621 6.091 2.063 1.00 0.00 N ATOM 671 CA GLN A 49 -2.293 6.021 1.570 1.00 0.00 C ATOM 672 C GLN A 49 -1.343 5.766 2.699 1.00 0.00 C ATOM 673 O GLN A 49 -1.406 6.373 3.768 1.00 0.00 O ATOM 674 CB GLN A 49 -1.858 7.389 0.991 1.00 0.00 C ATOM 675 CG GLN A 49 -2.400 7.730 -0.405 1.00 0.00 C ATOM 676 CD GLN A 49 -3.679 8.570 -0.400 1.00 0.00 C ATOM 677 OE1 GLN A 49 -4.593 8.434 0.410 1.00 0.00 O ATOM 678 NE2 GLN A 49 -3.736 9.504 -1.372 1.00 0.00 N ATOM 0 H GLN A 49 -3.737 6.857 2.727 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.271 5.232 0.818 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -2.172 8.171 1.682 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -0.769 7.416 0.953 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -1.630 8.267 -0.959 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -2.592 6.802 -0.943 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -2.966 9.599 -2.034 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -4.550 10.115 -1.445 1.00 0.00 H new ATOM 687 N CYS A 50 -0.348 4.922 2.416 1.00 0.00 N ATOM 688 CA CYS A 50 0.877 4.898 3.180 1.00 0.00 C ATOM 689 C CYS A 50 1.780 6.001 2.686 1.00 0.00 C ATOM 690 O CYS A 50 2.572 5.822 1.769 1.00 0.00 O ATOM 691 CB CYS A 50 1.618 3.550 3.030 1.00 0.00 C ATOM 692 SG CYS A 50 0.766 2.221 3.923 1.00 0.00 S ATOM 0 H CYS A 50 -0.379 4.245 1.654 1.00 0.00 H new ATOM 0 HA CYS A 50 0.624 5.035 4.231 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.693 3.290 1.974 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.636 3.649 3.407 1.00 0.00 H new ATOM 697 N TYR A 51 1.655 7.204 3.279 1.00 0.00 N ATOM 698 CA TYR A 51 2.600 8.306 3.140 1.00 0.00 C ATOM 699 C TYR A 51 4.027 7.863 3.422 1.00 0.00 C ATOM 700 O TYR A 51 4.976 8.150 2.700 1.00 0.00 O ATOM 701 CB TYR A 51 2.219 9.516 4.042 1.00 0.00 C ATOM 702 CG TYR A 51 1.378 10.521 3.286 1.00 0.00 C ATOM 703 CD1 TYR A 51 0.194 10.129 2.632 1.00 0.00 C ATOM 704 CD2 TYR A 51 1.746 11.879 3.222 1.00 0.00 C ATOM 705 CE1 TYR A 51 -0.584 11.053 1.926 1.00 0.00 C ATOM 706 CE2 TYR A 51 0.957 12.804 2.537 1.00 0.00 C ATOM 707 CZ TYR A 51 -0.216 12.398 1.898 1.00 0.00 C ATOM 708 OH TYR A 51 -1.058 13.348 1.291 1.00 0.00 O ATOM 0 H TYR A 51 0.867 7.433 3.884 1.00 0.00 H new ATOM 0 HA TYR A 51 2.545 8.632 2.101 1.00 0.00 H new ATOM 0 HB2 TYR A 51 1.670 9.163 4.915 1.00 0.00 H new ATOM 0 HB3 TYR A 51 3.125 9.999 4.408 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -0.119 9.096 2.676 1.00 0.00 H new ATOM 0 HD2 TYR A 51 2.651 12.209 3.710 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -1.470 10.725 1.403 1.00 0.00 H new ATOM 0 HE2 TYR A 51 1.256 13.841 2.501 1.00 0.00 H new ATOM 0 HH TYR A 51 -0.652 14.237 1.361 1.00 0.00 H new ATOM 718 N ASP A 52 4.174 7.108 4.519 1.00 0.00 N ATOM 719 CA ASP A 52 5.449 6.617 4.990 1.00 0.00 C ATOM 720 C ASP A 52 5.972 5.475 4.130 1.00 0.00 C ATOM 721 O ASP A 52 5.231 4.630 3.637 1.00 0.00 O ATOM 722 CB ASP A 52 5.337 6.196 6.474 1.00 0.00 C ATOM 723 CG ASP A 52 6.695 5.883 7.076 1.00 0.00 C ATOM 724 OD1 ASP A 52 7.676 6.594 7.025 1.00 0.00 O ATOM 725 OD2 ASP A 52 6.703 4.677 7.710 1.00 0.00 O ATOM 0 H ASP A 52 3.389 6.824 5.105 1.00 0.00 H new ATOM 0 HA ASP A 52 6.174 7.427 4.909 1.00 0.00 H new ATOM 0 HB2 ASP A 52 4.863 6.995 7.044 1.00 0.00 H new ATOM 0 HB3 ASP A 52 4.693 5.321 6.556 1.00 0.00 H new ATOM 731 N THR A 53 7.297 5.461 3.949 1.00 0.00 N ATOM 732 CA THR A 53 8.017 4.538 3.099 1.00 0.00 C ATOM 733 C THR A 53 8.189 3.162 3.696 1.00 0.00 C ATOM 734 O THR A 53 8.048 2.947 4.897 1.00 0.00 O ATOM 735 CB THR A 53 9.378 5.100 2.709 1.00 0.00 C ATOM 736 OG1 THR A 53 10.025 5.700 3.826 1.00 0.00 O ATOM 737 CG2 THR A 53 9.149 6.221 1.684 1.00 0.00 C ATOM 0 H THR A 53 7.913 6.126 4.416 1.00 0.00 H new ATOM 0 HA THR A 53 7.395 4.421 2.212 1.00 0.00 H new ATOM 0 HB THR A 53 9.990 4.286 2.320 1.00 0.00 H new ATOM 0 HG1 THR A 53 10.897 6.051 3.549 1.00 0.00 H new ATOM 0 HG21 THR A 53 10.109 6.643 1.386 1.00 0.00 H new ATOM 0 HG22 THR A 53 8.643 5.815 0.808 1.00 0.00 H new ATOM 0 HG23 THR A 53 8.532 7.001 2.130 1.00 0.00 H new ATOM 745 N HIS A 54 8.488 2.170 2.839 1.00 0.00 N ATOM 746 CA HIS A 54 8.679 0.803 3.245 1.00 0.00 C ATOM 747 C HIS A 54 9.748 0.216 2.346 1.00 0.00 C ATOM 748 O HIS A 54 10.211 0.844 1.394 1.00 0.00 O ATOM 749 CB HIS A 54 7.361 -0.020 3.111 1.00 0.00 C ATOM 750 CG HIS A 54 7.049 -0.954 4.239 1.00 0.00 C ATOM 751 ND1 HIS A 54 7.404 -2.267 4.159 1.00 0.00 N ATOM 752 CD2 HIS A 54 6.336 -0.801 5.381 1.00 0.00 C ATOM 753 CE1 HIS A 54 6.929 -2.896 5.217 1.00 0.00 C ATOM 754 NE2 HIS A 54 6.276 -2.030 5.981 1.00 0.00 N ATOM 0 H HIS A 54 8.601 2.317 1.836 1.00 0.00 H new ATOM 0 HA HIS A 54 8.976 0.765 4.293 1.00 0.00 H new ATOM 0 HB2 HIS A 54 6.530 0.678 3.004 1.00 0.00 H new ATOM 0 HB3 HIS A 54 7.411 -0.600 2.189 1.00 0.00 H new ATOM 0 HD2 HIS A 54 5.898 0.116 5.748 1.00 0.00 H new ATOM 0 HE1 HIS A 54 7.052 -3.948 5.428 1.00 0.00 H new ATOM 0 HE2 HIS A 54 5.810 -2.243 6.863 1.00 0.00 H new ATOM 763 N LYS A 55 10.162 -1.021 2.628 1.00 0.00 N ATOM 764 CA LYS A 55 11.078 -1.770 1.798 1.00 0.00 C ATOM 765 C LYS A 55 10.532 -3.161 1.531 1.00 0.00 C ATOM 766 O LYS A 55 11.220 -4.176 1.630 1.00 0.00 O ATOM 767 CB LYS A 55 12.463 -1.839 2.476 1.00 0.00 C ATOM 768 CG LYS A 55 12.479 -2.420 3.898 1.00 0.00 C ATOM 769 CD LYS A 55 13.910 -2.552 4.439 1.00 0.00 C ATOM 770 CE LYS A 55 13.978 -3.186 5.833 1.00 0.00 C ATOM 771 NZ LYS A 55 13.311 -2.324 6.835 1.00 0.00 N ATOM 0 H LYS A 55 9.858 -1.531 3.458 1.00 0.00 H new ATOM 0 HA LYS A 55 11.188 -1.263 0.839 1.00 0.00 H new ATOM 0 HB2 LYS A 55 13.124 -2.439 1.851 1.00 0.00 H new ATOM 0 HB3 LYS A 55 12.882 -0.833 2.509 1.00 0.00 H new ATOM 0 HG2 LYS A 55 11.897 -1.779 4.560 1.00 0.00 H new ATOM 0 HG3 LYS A 55 11.998 -3.398 3.897 1.00 0.00 H new ATOM 0 HD2 LYS A 55 14.499 -3.153 3.746 1.00 0.00 H new ATOM 0 HD3 LYS A 55 14.370 -1.564 4.474 1.00 0.00 H new ATOM 0 HE2 LYS A 55 13.502 -4.166 5.815 1.00 0.00 H new ATOM 0 HE3 LYS A 55 15.019 -3.342 6.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 13.456 -2.720 7.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 13.715 -1.367 6.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 12.292 -2.279 6.631 1.00 0.00 H new ATOM 785 N PHE A 56 9.242 -3.245 1.175 1.00 0.00 N ATOM 786 CA PHE A 56 8.590 -4.520 0.992 1.00 0.00 C ATOM 787 C PHE A 56 7.453 -4.323 0.019 1.00 0.00 C ATOM 788 O PHE A 56 7.051 -3.197 -0.268 1.00 0.00 O ATOM 789 CB PHE A 56 8.063 -5.087 2.344 1.00 0.00 C ATOM 790 CG PHE A 56 8.183 -6.582 2.411 1.00 0.00 C ATOM 791 CD1 PHE A 56 9.447 -7.169 2.591 1.00 0.00 C ATOM 792 CD2 PHE A 56 7.050 -7.410 2.344 1.00 0.00 C ATOM 793 CE1 PHE A 56 9.578 -8.559 2.700 1.00 0.00 C ATOM 794 CE2 PHE A 56 7.178 -8.800 2.451 1.00 0.00 C ATOM 795 CZ PHE A 56 8.442 -9.376 2.628 1.00 0.00 C ATOM 0 H PHE A 56 8.642 -2.437 1.011 1.00 0.00 H new ATOM 0 HA PHE A 56 9.304 -5.245 0.601 1.00 0.00 H new ATOM 0 HB2 PHE A 56 8.622 -4.641 3.167 1.00 0.00 H new ATOM 0 HB3 PHE A 56 7.020 -4.801 2.475 1.00 0.00 H new ATOM 0 HD1 PHE A 56 10.325 -6.543 2.646 1.00 0.00 H new ATOM 0 HD2 PHE A 56 6.073 -6.971 2.209 1.00 0.00 H new ATOM 0 HE1 PHE A 56 10.554 -9.001 2.839 1.00 0.00 H new ATOM 0 HE2 PHE A 56 6.301 -9.428 2.397 1.00 0.00 H new ATOM 0 HZ PHE A 56 8.541 -10.448 2.709 1.00 0.00 H new ATOM 805 N CYS A 57 6.918 -5.428 -0.512 1.00 0.00 N ATOM 806 CA CYS A 57 5.750 -5.439 -1.352 1.00 0.00 C ATOM 807 C CYS A 57 4.899 -6.586 -0.875 1.00 0.00 C ATOM 808 O CYS A 57 5.392 -7.693 -0.673 1.00 0.00 O ATOM 809 CB CYS A 57 6.150 -5.639 -2.834 1.00 0.00 C ATOM 810 SG CYS A 57 4.758 -5.645 -4.011 1.00 0.00 S ATOM 0 H CYS A 57 7.308 -6.357 -0.355 1.00 0.00 H new ATOM 0 HA CYS A 57 5.210 -4.494 -1.291 1.00 0.00 H new ATOM 0 HB2 CYS A 57 6.843 -4.847 -3.118 1.00 0.00 H new ATOM 0 HB3 CYS A 57 6.688 -6.582 -2.926 1.00 0.00 H new ATOM 815 N TYR A 58 3.601 -6.348 -0.656 1.00 0.00 N ATOM 816 CA TYR A 58 2.677 -7.403 -0.297 1.00 0.00 C ATOM 817 C TYR A 58 1.907 -7.847 -1.518 1.00 0.00 C ATOM 818 O TYR A 58 1.653 -7.083 -2.446 1.00 0.00 O ATOM 819 CB TYR A 58 1.678 -6.972 0.789 1.00 0.00 C ATOM 820 CG TYR A 58 2.366 -6.941 2.130 1.00 0.00 C ATOM 821 CD1 TYR A 58 3.023 -5.784 2.587 1.00 0.00 C ATOM 822 CD2 TYR A 58 2.372 -8.084 2.952 1.00 0.00 C ATOM 823 CE1 TYR A 58 3.640 -5.762 3.843 1.00 0.00 C ATOM 824 CE2 TYR A 58 2.989 -8.061 4.210 1.00 0.00 C ATOM 825 CZ TYR A 58 3.621 -6.896 4.660 1.00 0.00 C ATOM 826 OH TYR A 58 4.233 -6.852 5.930 1.00 0.00 O ATOM 0 H TYR A 58 3.175 -5.424 -0.724 1.00 0.00 H new ATOM 0 HA TYR A 58 3.274 -8.222 0.104 1.00 0.00 H new ATOM 0 HB2 TYR A 58 1.274 -5.987 0.554 1.00 0.00 H new ATOM 0 HB3 TYR A 58 0.836 -7.664 0.817 1.00 0.00 H new ATOM 0 HD1 TYR A 58 3.052 -4.904 1.962 1.00 0.00 H new ATOM 0 HD2 TYR A 58 1.895 -8.990 2.609 1.00 0.00 H new ATOM 0 HE1 TYR A 58 4.134 -4.864 4.183 1.00 0.00 H new ATOM 0 HE2 TYR A 58 2.977 -8.943 4.833 1.00 0.00 H new ATOM 0 HH TYR A 58 4.131 -7.720 6.373 1.00 0.00 H new ATOM 836 N LYS A 59 1.567 -9.142 -1.528 1.00 0.00 N ATOM 837 CA LYS A 59 0.713 -9.822 -2.471 1.00 0.00 C ATOM 838 C LYS A 59 -0.631 -9.157 -2.733 1.00 0.00 C ATOM 839 O LYS A 59 -1.149 -8.368 -1.938 1.00 0.00 O ATOM 840 CB LYS A 59 0.516 -11.311 -2.095 1.00 0.00 C ATOM 841 CG LYS A 59 1.813 -12.049 -1.706 1.00 0.00 C ATOM 842 CD LYS A 59 1.891 -12.326 -0.192 1.00 0.00 C ATOM 843 CE LYS A 59 3.308 -12.221 0.380 1.00 0.00 C ATOM 844 NZ LYS A 59 3.283 -12.221 1.858 1.00 0.00 N ATOM 0 H LYS A 59 1.918 -9.780 -0.813 1.00 0.00 H new ATOM 0 HA LYS A 59 1.257 -9.752 -3.413 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -0.186 -11.373 -1.263 1.00 0.00 H new ATOM 0 HB3 LYS A 59 0.058 -11.828 -2.938 1.00 0.00 H new ATOM 0 HG2 LYS A 59 1.870 -12.992 -2.250 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.674 -11.453 -2.010 1.00 0.00 H new ATOM 0 HD2 LYS A 59 1.244 -11.622 0.331 1.00 0.00 H new ATOM 0 HD3 LYS A 59 1.501 -13.324 0.006 1.00 0.00 H new ATOM 0 HE2 LYS A 59 3.911 -13.056 0.023 1.00 0.00 H new ATOM 0 HE3 LYS A 59 3.783 -11.308 0.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 4.218 -11.947 2.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 2.569 -11.543 2.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 3.044 -13.173 2.201 1.00 0.00 H new ATOM 858 N ALA A 60 -1.255 -9.494 -3.868 1.00 0.00 N ATOM 859 CA ALA A 60 -2.535 -8.959 -4.225 1.00 0.00 C ATOM 860 C ALA A 60 -3.699 -9.657 -3.548 1.00 0.00 C ATOM 861 O ALA A 60 -3.822 -10.879 -3.531 1.00 0.00 O ATOM 862 CB ALA A 60 -2.702 -9.041 -5.742 1.00 0.00 C ATOM 0 H ALA A 60 -0.871 -10.146 -4.551 1.00 0.00 H new ATOM 0 HA ALA A 60 -2.555 -7.926 -3.879 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -3.674 -8.636 -6.023 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -1.914 -8.464 -6.226 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -2.637 -10.082 -6.059 1.00 0.00 H new ATOM 868 N CYS A 61 -4.610 -8.851 -2.996 1.00 0.00 N ATOM 869 CA CYS A 61 -5.888 -9.265 -2.483 1.00 0.00 C ATOM 870 C CYS A 61 -6.832 -8.268 -3.108 1.00 0.00 C ATOM 871 O CYS A 61 -6.770 -7.074 -2.825 1.00 0.00 O ATOM 872 CB CYS A 61 -5.987 -9.177 -0.941 1.00 0.00 C ATOM 873 SG CYS A 61 -4.604 -10.021 -0.104 1.00 0.00 S ATOM 0 H CYS A 61 -4.454 -7.848 -2.897 1.00 0.00 H new ATOM 0 HA CYS A 61 -6.095 -10.309 -2.717 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -6.005 -8.129 -0.640 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -6.929 -9.618 -0.615 1.00 0.00 H new ATOM 878 N HIS A 62 -7.687 -8.702 -4.037 1.00 0.00 N ATOM 879 CA HIS A 62 -8.319 -7.809 -4.988 1.00 0.00 C ATOM 880 C HIS A 62 -9.417 -6.961 -4.376 1.00 0.00 C ATOM 881 O HIS A 62 -10.466 -7.466 -3.994 1.00 0.00 O ATOM 882 CB HIS A 62 -8.892 -8.592 -6.180 1.00 0.00 C ATOM 883 CG HIS A 62 -7.870 -9.487 -6.819 1.00 0.00 C ATOM 884 ND1 HIS A 62 -6.710 -8.994 -7.346 1.00 0.00 N ATOM 885 CD2 HIS A 62 -7.836 -10.831 -6.975 1.00 0.00 C ATOM 886 CE1 HIS A 62 -5.999 -10.005 -7.813 1.00 0.00 C ATOM 887 NE2 HIS A 62 -6.658 -11.132 -7.601 1.00 0.00 N ATOM 0 H HIS A 62 -7.955 -9.680 -4.144 1.00 0.00 H new ATOM 0 HA HIS A 62 -7.532 -7.135 -5.326 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -9.738 -9.192 -5.845 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -9.273 -7.891 -6.923 1.00 0.00 H new ATOM 0 HD1 HIS A 62 -6.439 -8.011 -7.374 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -8.596 -11.533 -6.664 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -5.034 -9.924 -8.291 1.00 0.00 H new ATOM 896 N ASN A 63 -9.190 -5.639 -4.242 1.00 0.00 N ATOM 897 CA ASN A 63 -10.084 -4.730 -3.555 1.00 0.00 C ATOM 898 C ASN A 63 -11.451 -4.595 -4.198 1.00 0.00 C ATOM 899 O ASN A 63 -12.464 -5.092 -3.716 1.00 0.00 O ATOM 900 CB ASN A 63 -9.413 -3.358 -3.221 1.00 0.00 C ATOM 901 CG ASN A 63 -8.956 -2.518 -4.411 1.00 0.00 C ATOM 902 OD1 ASN A 63 -9.684 -1.613 -4.827 1.00 0.00 O ATOM 903 ND2 ASN A 63 -7.777 -2.796 -5.006 1.00 0.00 N ATOM 0 H ASN A 63 -8.361 -5.180 -4.620 1.00 0.00 H new ATOM 0 HA ASN A 63 -10.287 -5.205 -2.595 1.00 0.00 H new ATOM 0 HB2 ASN A 63 -10.117 -2.767 -2.636 1.00 0.00 H new ATOM 0 HB3 ASN A 63 -8.549 -3.546 -2.584 1.00 0.00 H new ATOM 0 HD21 ASN A 63 -7.474 -2.254 -5.815 1.00 0.00 H new ATOM 0 HD22 ASN A 63 -7.189 -3.548 -4.647 1.00 0.00 H new ATOM 910 N SER A 64 -11.470 -3.895 -5.329 1.00 0.00 N ATOM 911 CA SER A 64 -12.659 -3.521 -6.070 1.00 0.00 C ATOM 912 C SER A 64 -12.628 -4.157 -7.439 1.00 0.00 C ATOM 913 O SER A 64 -11.550 -4.449 -7.965 1.00 0.00 O ATOM 914 CB SER A 64 -12.740 -1.986 -6.283 1.00 0.00 C ATOM 915 OG SER A 64 -12.671 -1.294 -5.036 1.00 0.00 O ATOM 0 H SER A 64 -10.613 -3.560 -5.770 1.00 0.00 H new ATOM 0 HA SER A 64 -13.518 -3.859 -5.490 1.00 0.00 H new ATOM 0 HB2 SER A 64 -11.925 -1.661 -6.929 1.00 0.00 H new ATOM 0 HB3 SER A 64 -13.670 -1.734 -6.792 1.00 0.00 H new ATOM 0 HG SER A 64 -11.738 -1.247 -4.739 1.00 0.00 H new ATOM 921 N GLU A 65 -13.815 -4.383 -8.045 1.00 0.00 N ATOM 922 CA GLU A 65 -14.076 -4.812 -9.409 1.00 0.00 C ATOM 923 C GLU A 65 -13.481 -3.931 -10.503 1.00 0.00 C ATOM 924 O GLU A 65 -14.162 -3.263 -11.284 1.00 0.00 O ATOM 925 CB GLU A 65 -15.578 -5.063 -9.702 1.00 0.00 C ATOM 926 CG GLU A 65 -16.319 -5.993 -8.703 1.00 0.00 C ATOM 927 CD GLU A 65 -17.130 -5.247 -7.643 1.00 0.00 C ATOM 928 OE1 GLU A 65 -18.323 -5.378 -7.423 1.00 0.00 O ATOM 929 OE2 GLU A 65 -16.387 -4.353 -6.913 1.00 0.00 O ATOM 0 H GLU A 65 -14.686 -4.253 -7.531 1.00 0.00 H new ATOM 0 HA GLU A 65 -13.543 -5.762 -9.452 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -16.090 -4.101 -9.721 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -15.667 -5.491 -10.701 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -16.987 -6.650 -9.261 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -15.588 -6.630 -8.205 1.00 0.00 H new ATOM 937 N ILE A 66 -12.156 -3.938 -10.555 1.00 0.00 N ATOM 938 CA ILE A 66 -11.311 -3.188 -11.441 1.00 0.00 C ATOM 939 C ILE A 66 -9.971 -3.880 -11.534 1.00 0.00 C ATOM 940 O ILE A 66 -9.450 -4.140 -12.614 1.00 0.00 O ATOM 941 CB ILE A 66 -11.177 -1.722 -11.028 1.00 0.00 C ATOM 942 CG1 ILE A 66 -10.425 -0.958 -12.129 1.00 0.00 C ATOM 943 CG2 ILE A 66 -10.564 -1.486 -9.630 1.00 0.00 C ATOM 944 CD1 ILE A 66 -10.420 0.556 -11.943 1.00 0.00 C ATOM 0 H ILE A 66 -11.610 -4.521 -9.920 1.00 0.00 H new ATOM 0 HA ILE A 66 -11.772 -3.162 -12.428 1.00 0.00 H new ATOM 0 HB ILE A 66 -12.189 -1.331 -10.925 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -9.395 -1.313 -12.164 1.00 0.00 H new ATOM 0 HG13 ILE A 66 -10.876 -1.194 -13.093 1.00 0.00 H new ATOM 0 HG21 ILE A 66 -10.512 -0.415 -9.432 1.00 0.00 H new ATOM 0 HG22 ILE A 66 -11.186 -1.965 -8.874 1.00 0.00 H new ATOM 0 HG23 ILE A 66 -9.561 -1.910 -9.596 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -9.870 1.021 -12.761 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -11.445 0.926 -11.939 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -9.941 0.805 -10.996 1.00 0.00 H new ATOM 956 N GLU A 67 -9.381 -4.254 -10.371 1.00 0.00 N ATOM 957 CA GLU A 67 -8.135 -4.982 -10.268 1.00 0.00 C ATOM 958 C GLU A 67 -8.244 -5.933 -9.054 1.00 0.00 C ATOM 959 O GLU A 67 -8.375 -5.424 -7.906 1.00 0.00 O ATOM 960 CB GLU A 67 -6.928 -4.039 -10.019 1.00 0.00 C ATOM 961 CG GLU A 67 -6.490 -3.243 -11.268 1.00 0.00 C ATOM 962 CD GLU A 67 -5.483 -2.163 -10.897 1.00 0.00 C ATOM 963 OE1 GLU A 67 -4.277 -2.289 -10.852 1.00 0.00 O ATOM 964 OE2 GLU A 67 -6.116 -0.985 -10.569 1.00 0.00 O ATOM 965 OXT GLU A 67 -8.171 -7.172 -9.264 1.00 0.00 O ATOM 0 H GLU A 67 -9.790 -4.040 -9.461 1.00 0.00 H new ATOM 0 HA GLU A 67 -7.970 -5.513 -11.205 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -7.184 -3.338 -9.225 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -6.085 -4.630 -9.662 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -6.050 -3.920 -12.000 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -7.361 -2.787 -11.738 1.00 0.00 H new TER 973 GLU A 67 HETATM 974 CL CL A 68 0.998 8.252 -4.854 1.00 0.00 CL HETATM 975 CL CL A 69 -3.476 -3.564 10.825 1.00 0.00 CL HETATM 976 CL CL A 70 3.576 -0.981 3.663 1.00 0.00 CL HETATM 977 CL CL A 71 9.698 -0.926 6.645 1.00 0.00 CL HETATM 978 CL CL A 72 3.242 -14.317 10.714 1.00 0.00 CL HETATM 979 CL CL A 73 -14.620 17.387 -0.907 1.00 0.00 CL HETATM 980 CL CL A 74 14.743 2.708 -16.133 1.00 0.00 CL HETATM 981 CL CL A 75 -8.787 -11.842 -3.940 1.00 0.00 CL HETATM 982 CL CL A 76 -8.733 -3.217 2.579 1.00 0.00 CL HETATM 983 CL CL A 77 -4.476 -15.301 0.309 1.00 0.00 CL HETATM 984 CL CL A 78 2.920 9.743 13.119 1.00 0.00 CL