USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 373 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 12 THR OG1 : rot -170:sc= 1.01 USER MOD Set 1.2: A 26 GLN : amide:sc= 1.11 K(o=2.1,f=1) USER MOD Single : A 1 ASP N :NH3+ 152:sc= 0.282 (180deg=0.104) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 95:sc= 0.247 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=-0.025) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -23:sc= 0.00333 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 165:sc= -0.0388 (180deg=-0.309) USER MOD Single : A 24 SER OG : rot -20:sc= 1.26 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0218) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 HIS : no HD1:sc= -0.981 X(o=-0.98,f=-0.61) USER MOD Single : A 41 TYR OH : rot 72:sc= 0.00565 USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=-0.056) USER MOD Single : A 45 SER OG : rot 180:sc= -0.0332 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ -138:sc= 1.12 (180deg=0.18) USER MOD Single : A 53 GLN : amide:sc= -0.157 K(o=-0.16,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 9.168 -7.126 -12.342 1.00 0.00 N ATOM 2 CA ASP A 1 9.662 -6.756 -11.015 1.00 0.00 C ATOM 3 C ASP A 1 11.100 -7.182 -10.852 1.00 0.00 C ATOM 4 O ASP A 1 11.425 -8.363 -10.986 1.00 0.00 O ATOM 5 CB ASP A 1 8.808 -7.389 -9.917 1.00 0.00 C ATOM 6 CG ASP A 1 7.404 -6.860 -9.904 1.00 0.00 C ATOM 7 OD1 ASP A 1 6.650 -7.122 -10.848 1.00 0.00 O ATOM 8 OD2 ASP A 1 7.028 -6.157 -8.948 1.00 0.00 O ATOM 0 H1 ASP A 1 8.140 -7.278 -12.300 1.00 0.00 H new ATOM 0 H2 ASP A 1 9.378 -6.362 -13.016 1.00 0.00 H new ATOM 0 H3 ASP A 1 9.635 -8.001 -12.655 1.00 0.00 H new ATOM 0 HA ASP A 1 9.597 -5.672 -10.923 1.00 0.00 H new ATOM 0 HB2 ASP A 1 8.784 -8.470 -10.057 1.00 0.00 H new ATOM 0 HB3 ASP A 1 9.272 -7.203 -8.948 1.00 0.00 H new ATOM 15 N GLY A 2 11.965 -6.232 -10.589 1.00 0.00 N ATOM 16 CA GLY A 2 13.361 -6.532 -10.385 1.00 0.00 C ATOM 17 C GLY A 2 13.638 -6.844 -8.935 1.00 0.00 C ATOM 18 O GLY A 2 14.512 -7.654 -8.610 1.00 0.00 O ATOM 0 H GLY A 2 11.726 -5.243 -10.511 1.00 0.00 H new ATOM 0 HA2 GLY A 2 13.649 -7.381 -11.005 1.00 0.00 H new ATOM 0 HA3 GLY A 2 13.969 -5.685 -10.702 1.00 0.00 H new ATOM 22 N VAL A 3 12.895 -6.218 -8.068 1.00 0.00 N ATOM 23 CA VAL A 3 13.028 -6.435 -6.653 1.00 0.00 C ATOM 24 C VAL A 3 11.709 -6.981 -6.138 1.00 0.00 C ATOM 25 O VAL A 3 10.643 -6.621 -6.653 1.00 0.00 O ATOM 26 CB VAL A 3 13.445 -5.124 -5.901 1.00 0.00 C ATOM 27 CG1 VAL A 3 12.435 -4.001 -6.102 1.00 0.00 C ATOM 28 CG2 VAL A 3 13.696 -5.375 -4.414 1.00 0.00 C ATOM 0 H VAL A 3 12.177 -5.540 -8.322 1.00 0.00 H new ATOM 0 HA VAL A 3 13.825 -7.154 -6.464 1.00 0.00 H new ATOM 0 HB VAL A 3 14.386 -4.800 -6.345 1.00 0.00 H new ATOM 0 HG11 VAL A 3 12.766 -3.113 -5.563 1.00 0.00 H new ATOM 0 HG12 VAL A 3 12.353 -3.771 -7.164 1.00 0.00 H new ATOM 0 HG13 VAL A 3 11.462 -4.314 -5.723 1.00 0.00 H new ATOM 0 HG21 VAL A 3 13.982 -4.441 -3.931 1.00 0.00 H new ATOM 0 HG22 VAL A 3 12.787 -5.759 -3.951 1.00 0.00 H new ATOM 0 HG23 VAL A 3 14.498 -6.104 -4.298 1.00 0.00 H new ATOM 38 N LYS A 4 11.760 -7.867 -5.185 1.00 0.00 N ATOM 39 CA LYS A 4 10.557 -8.446 -4.667 1.00 0.00 C ATOM 40 C LYS A 4 10.078 -7.642 -3.500 1.00 0.00 C ATOM 41 O LYS A 4 10.722 -7.591 -2.442 1.00 0.00 O ATOM 42 CB LYS A 4 10.746 -9.919 -4.300 1.00 0.00 C ATOM 43 CG LYS A 4 11.237 -10.788 -5.463 1.00 0.00 C ATOM 44 CD LYS A 4 10.369 -10.632 -6.719 1.00 0.00 C ATOM 45 CE LYS A 4 8.929 -11.086 -6.507 1.00 0.00 C ATOM 46 NZ LYS A 4 8.810 -12.548 -6.328 1.00 0.00 N ATOM 0 H LYS A 4 12.621 -8.203 -4.753 1.00 0.00 H new ATOM 0 HA LYS A 4 9.795 -8.421 -5.446 1.00 0.00 H new ATOM 0 HB2 LYS A 4 11.459 -9.991 -3.479 1.00 0.00 H new ATOM 0 HB3 LYS A 4 9.799 -10.317 -3.935 1.00 0.00 H new ATOM 0 HG2 LYS A 4 12.267 -10.522 -5.701 1.00 0.00 H new ATOM 0 HG3 LYS A 4 11.241 -11.834 -5.155 1.00 0.00 H new ATOM 0 HD2 LYS A 4 10.373 -9.587 -7.029 1.00 0.00 H new ATOM 0 HD3 LYS A 4 10.810 -11.208 -7.533 1.00 0.00 H new ATOM 0 HE2 LYS A 4 8.519 -10.583 -5.631 1.00 0.00 H new ATOM 0 HE3 LYS A 4 8.326 -10.779 -7.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.811 -12.800 -6.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.174 -13.032 -7.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.361 -12.842 -5.496 1.00 0.00 H new ATOM 60 N LEU A 5 8.991 -6.969 -3.702 1.00 0.00 N ATOM 61 CA LEU A 5 8.447 -6.127 -2.700 1.00 0.00 C ATOM 62 C LEU A 5 7.342 -6.839 -2.012 1.00 0.00 C ATOM 63 O LEU A 5 6.494 -7.458 -2.650 1.00 0.00 O ATOM 64 CB LEU A 5 7.924 -4.836 -3.298 1.00 0.00 C ATOM 65 CG LEU A 5 8.911 -4.049 -4.142 1.00 0.00 C ATOM 66 CD1 LEU A 5 8.253 -2.830 -4.746 1.00 0.00 C ATOM 67 CD2 LEU A 5 10.110 -3.648 -3.320 1.00 0.00 C ATOM 0 H LEU A 5 8.458 -6.992 -4.571 1.00 0.00 H new ATOM 0 HA LEU A 5 9.235 -5.879 -1.989 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.055 -5.069 -3.913 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.578 -4.196 -2.486 1.00 0.00 H new ATOM 0 HG LEU A 5 9.248 -4.692 -4.955 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.981 -2.283 -5.346 1.00 0.00 H new ATOM 0 HD12 LEU A 5 7.422 -3.141 -5.379 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.881 -2.185 -3.950 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.806 -3.085 -3.942 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.787 -3.028 -2.484 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.605 -4.541 -2.939 1.00 0.00 H new ATOM 79 N CYS A 6 7.361 -6.786 -0.751 1.00 0.00 N ATOM 80 CA CYS A 6 6.358 -7.410 0.041 1.00 0.00 C ATOM 81 C CYS A 6 5.276 -6.416 0.338 1.00 0.00 C ATOM 82 O CYS A 6 5.559 -5.278 0.776 1.00 0.00 O ATOM 83 CB CYS A 6 6.961 -7.972 1.311 1.00 0.00 C ATOM 84 SG CYS A 6 8.265 -9.196 0.990 1.00 0.00 S ATOM 0 H CYS A 6 8.081 -6.303 -0.213 1.00 0.00 H new ATOM 0 HA CYS A 6 5.922 -8.245 -0.508 1.00 0.00 H new ATOM 0 HB2 CYS A 6 7.373 -7.156 1.904 1.00 0.00 H new ATOM 0 HB3 CYS A 6 6.174 -8.434 1.908 1.00 0.00 H new ATOM 89 N ASP A 7 4.062 -6.817 0.057 1.00 0.00 N ATOM 90 CA ASP A 7 2.906 -5.983 0.249 1.00 0.00 C ATOM 91 C ASP A 7 2.372 -6.175 1.617 1.00 0.00 C ATOM 92 O ASP A 7 2.136 -7.309 2.051 1.00 0.00 O ATOM 93 CB ASP A 7 1.805 -6.296 -0.765 1.00 0.00 C ATOM 94 CG ASP A 7 2.152 -5.871 -2.157 1.00 0.00 C ATOM 95 OD1 ASP A 7 2.094 -4.678 -2.448 1.00 0.00 O ATOM 96 OD2 ASP A 7 2.490 -6.721 -3.002 1.00 0.00 O ATOM 0 H ASP A 7 3.848 -7.742 -0.316 1.00 0.00 H new ATOM 0 HA ASP A 7 3.219 -4.949 0.105 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.606 -7.368 -0.757 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.885 -5.799 -0.458 1.00 0.00 H new ATOM 101 N VAL A 8 2.207 -5.111 2.312 1.00 0.00 N ATOM 102 CA VAL A 8 1.658 -5.159 3.629 1.00 0.00 C ATOM 103 C VAL A 8 0.405 -4.303 3.670 1.00 0.00 C ATOM 104 O VAL A 8 0.352 -3.257 3.009 1.00 0.00 O ATOM 105 CB VAL A 8 2.670 -4.693 4.727 1.00 0.00 C ATOM 106 CG1 VAL A 8 3.915 -5.555 4.724 1.00 0.00 C ATOM 107 CG2 VAL A 8 3.050 -3.240 4.568 1.00 0.00 C ATOM 0 H VAL A 8 2.448 -4.174 1.988 1.00 0.00 H new ATOM 0 HA VAL A 8 1.419 -6.198 3.854 1.00 0.00 H new ATOM 0 HB VAL A 8 2.164 -4.806 5.686 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.600 -5.208 5.497 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.641 -6.591 4.921 1.00 0.00 H new ATOM 0 HG13 VAL A 8 4.402 -5.488 3.751 1.00 0.00 H new ATOM 0 HG21 VAL A 8 3.754 -2.960 5.352 1.00 0.00 H new ATOM 0 HG22 VAL A 8 3.514 -3.090 3.593 1.00 0.00 H new ATOM 0 HG23 VAL A 8 2.157 -2.620 4.644 1.00 0.00 H new ATOM 117 N PRO A 9 -0.639 -4.752 4.368 1.00 0.00 N ATOM 118 CA PRO A 9 -1.855 -3.965 4.532 1.00 0.00 C ATOM 119 C PRO A 9 -1.520 -2.655 5.213 1.00 0.00 C ATOM 120 O PRO A 9 -0.900 -2.652 6.289 1.00 0.00 O ATOM 121 CB PRO A 9 -2.720 -4.826 5.453 1.00 0.00 C ATOM 122 CG PRO A 9 -2.203 -6.203 5.272 1.00 0.00 C ATOM 123 CD PRO A 9 -0.735 -6.056 5.043 1.00 0.00 C ATOM 0 HA PRO A 9 -2.347 -3.726 3.589 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.636 -4.504 6.491 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.774 -4.760 5.183 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.403 -6.815 6.152 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.684 -6.694 4.426 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.176 -6.069 5.979 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.339 -6.862 4.424 1.00 0.00 H new ATOM 131 N SER A 10 -1.858 -1.557 4.573 1.00 0.00 N ATOM 132 CA SER A 10 -1.563 -0.265 5.113 1.00 0.00 C ATOM 133 C SER A 10 -2.333 -0.041 6.409 1.00 0.00 C ATOM 134 O SER A 10 -3.567 0.075 6.409 1.00 0.00 O ATOM 135 CB SER A 10 -1.880 0.822 4.095 1.00 0.00 C ATOM 136 OG SER A 10 -1.461 2.092 4.545 1.00 0.00 O ATOM 0 H SER A 10 -2.340 -1.542 3.674 1.00 0.00 H new ATOM 0 HA SER A 10 -0.498 -0.216 5.340 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.390 0.590 3.150 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.953 0.839 3.902 1.00 0.00 H new ATOM 0 HG SER A 10 -0.570 2.288 4.188 1.00 0.00 H new ATOM 142 N GLY A 11 -1.601 0.017 7.504 1.00 0.00 N ATOM 143 CA GLY A 11 -2.195 0.216 8.804 1.00 0.00 C ATOM 144 C GLY A 11 -2.524 1.667 9.054 1.00 0.00 C ATOM 145 O GLY A 11 -3.060 2.023 10.099 1.00 0.00 O ATOM 0 H GLY A 11 -0.585 -0.072 7.515 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.103 -0.381 8.884 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.511 -0.139 9.574 1.00 0.00 H new ATOM 149 N THR A 12 -2.195 2.497 8.095 1.00 0.00 N ATOM 150 CA THR A 12 -2.442 3.905 8.180 1.00 0.00 C ATOM 151 C THR A 12 -3.577 4.323 7.220 1.00 0.00 C ATOM 152 O THR A 12 -4.198 5.386 7.389 1.00 0.00 O ATOM 153 CB THR A 12 -1.127 4.713 7.895 1.00 0.00 C ATOM 154 OG1 THR A 12 -1.362 6.126 7.908 1.00 0.00 O ATOM 155 CG2 THR A 12 -0.499 4.318 6.567 1.00 0.00 C ATOM 0 H THR A 12 -1.744 2.206 7.228 1.00 0.00 H new ATOM 0 HA THR A 12 -2.766 4.138 9.194 1.00 0.00 H new ATOM 0 HB THR A 12 -0.434 4.464 8.698 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.568 6.593 7.574 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.409 4.900 6.407 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.252 3.257 6.583 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.203 4.514 5.759 1.00 0.00 H new ATOM 163 N TRP A 13 -3.871 3.484 6.240 1.00 0.00 N ATOM 164 CA TRP A 13 -4.868 3.827 5.251 1.00 0.00 C ATOM 165 C TRP A 13 -6.234 3.372 5.719 1.00 0.00 C ATOM 166 O TRP A 13 -6.371 2.297 6.310 1.00 0.00 O ATOM 167 CB TRP A 13 -4.537 3.191 3.903 1.00 0.00 C ATOM 168 CG TRP A 13 -5.332 3.748 2.763 1.00 0.00 C ATOM 169 CD1 TRP A 13 -6.538 3.317 2.296 1.00 0.00 C ATOM 170 CD2 TRP A 13 -4.957 4.849 1.935 1.00 0.00 C ATOM 171 NE1 TRP A 13 -6.940 4.102 1.245 1.00 0.00 N ATOM 172 CE2 TRP A 13 -5.984 5.042 1.000 1.00 0.00 C ATOM 173 CE3 TRP A 13 -3.851 5.692 1.902 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -5.938 6.046 0.045 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -3.803 6.685 0.955 1.00 0.00 C ATOM 176 CH2 TRP A 13 -4.839 6.856 0.039 1.00 0.00 C ATOM 0 H TRP A 13 -3.436 2.570 6.112 1.00 0.00 H new ATOM 0 HA TRP A 13 -4.873 4.910 5.126 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -3.476 3.330 3.696 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -4.711 2.117 3.965 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -7.095 2.481 2.694 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -7.814 3.999 0.730 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -3.044 5.568 2.609 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -6.740 6.182 -0.666 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -2.948 7.344 0.919 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -4.771 7.648 -0.693 1.00 0.00 H new ATOM 187 N SER A 14 -7.219 4.171 5.461 1.00 0.00 N ATOM 188 CA SER A 14 -8.546 3.878 5.857 1.00 0.00 C ATOM 189 C SER A 14 -9.435 3.691 4.616 1.00 0.00 C ATOM 190 O SER A 14 -9.719 4.651 3.888 1.00 0.00 O ATOM 191 CB SER A 14 -9.071 5.022 6.747 1.00 0.00 C ATOM 192 OG SER A 14 -10.329 4.714 7.335 1.00 0.00 O ATOM 0 H SER A 14 -7.116 5.055 4.963 1.00 0.00 H new ATOM 0 HA SER A 14 -8.567 2.950 6.428 1.00 0.00 H new ATOM 0 HB2 SER A 14 -8.346 5.230 7.534 1.00 0.00 H new ATOM 0 HB3 SER A 14 -9.163 5.930 6.151 1.00 0.00 H new ATOM 0 HG SER A 14 -10.623 5.465 7.891 1.00 0.00 H new ATOM 198 N GLY A 15 -9.789 2.452 4.337 1.00 0.00 N ATOM 199 CA GLY A 15 -10.756 2.161 3.301 1.00 0.00 C ATOM 200 C GLY A 15 -10.186 1.966 1.917 1.00 0.00 C ATOM 201 O GLY A 15 -9.084 1.424 1.742 1.00 0.00 O ATOM 0 H GLY A 15 -9.420 1.630 4.815 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -11.302 1.260 3.580 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -11.480 2.975 3.265 1.00 0.00 H new ATOM 205 N HIS A 16 -10.954 2.418 0.949 1.00 0.00 N ATOM 206 CA HIS A 16 -10.666 2.294 -0.466 1.00 0.00 C ATOM 207 C HIS A 16 -9.438 3.104 -0.854 1.00 0.00 C ATOM 208 O HIS A 16 -9.244 4.238 -0.393 1.00 0.00 O ATOM 209 CB HIS A 16 -11.914 2.752 -1.265 1.00 0.00 C ATOM 210 CG HIS A 16 -11.775 2.818 -2.767 1.00 0.00 C ATOM 211 ND1 HIS A 16 -11.973 1.752 -3.617 1.00 0.00 N ATOM 212 CD2 HIS A 16 -11.499 3.879 -3.563 1.00 0.00 C ATOM 213 CE1 HIS A 16 -11.817 2.187 -4.874 1.00 0.00 C ATOM 214 NE2 HIS A 16 -11.530 3.476 -4.897 1.00 0.00 N ATOM 0 H HIS A 16 -11.833 2.902 1.133 1.00 0.00 H new ATOM 0 HA HIS A 16 -10.442 1.253 -0.701 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -12.735 2.075 -1.029 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -12.203 3.740 -0.907 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -11.288 4.880 -3.218 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -11.913 1.566 -5.752 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -11.365 4.056 -5.720 1.00 0.00 H new ATOM 222 N CYS A 17 -8.604 2.520 -1.663 1.00 0.00 N ATOM 223 CA CYS A 17 -7.448 3.196 -2.159 1.00 0.00 C ATOM 224 C CYS A 17 -7.738 3.671 -3.562 1.00 0.00 C ATOM 225 O CYS A 17 -7.749 2.876 -4.515 1.00 0.00 O ATOM 226 CB CYS A 17 -6.231 2.273 -2.159 1.00 0.00 C ATOM 227 SG CYS A 17 -4.622 3.106 -2.432 1.00 0.00 S ATOM 0 H CYS A 17 -8.708 1.562 -1.996 1.00 0.00 H new ATOM 0 HA CYS A 17 -7.220 4.043 -1.512 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.193 1.748 -1.205 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.367 1.518 -2.933 1.00 0.00 H new ATOM 232 N GLY A 18 -8.050 4.933 -3.684 1.00 0.00 N ATOM 233 CA GLY A 18 -8.297 5.506 -4.974 1.00 0.00 C ATOM 234 C GLY A 18 -7.259 6.539 -5.287 1.00 0.00 C ATOM 235 O GLY A 18 -7.404 7.330 -6.231 1.00 0.00 O ATOM 0 H GLY A 18 -8.139 5.583 -2.903 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -8.285 4.726 -5.735 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.289 5.958 -4.996 1.00 0.00 H new ATOM 239 N SER A 19 -6.209 6.531 -4.502 1.00 0.00 N ATOM 240 CA SER A 19 -5.139 7.470 -4.623 1.00 0.00 C ATOM 241 C SER A 19 -3.800 6.742 -4.480 1.00 0.00 C ATOM 242 O SER A 19 -3.318 6.504 -3.362 1.00 0.00 O ATOM 243 CB SER A 19 -5.284 8.537 -3.549 1.00 0.00 C ATOM 244 OG SER A 19 -6.577 9.137 -3.591 1.00 0.00 O ATOM 0 H SER A 19 -6.079 5.855 -3.749 1.00 0.00 H new ATOM 0 HA SER A 19 -5.173 7.948 -5.602 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.117 8.094 -2.567 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.520 9.302 -3.687 1.00 0.00 H new ATOM 0 HG SER A 19 -6.645 9.818 -2.890 1.00 0.00 H new ATOM 250 N SER A 20 -3.242 6.367 -5.604 1.00 0.00 N ATOM 251 CA SER A 20 -2.021 5.604 -5.663 1.00 0.00 C ATOM 252 C SER A 20 -0.830 6.384 -5.092 1.00 0.00 C ATOM 253 O SER A 20 -0.130 5.893 -4.206 1.00 0.00 O ATOM 254 CB SER A 20 -1.768 5.197 -7.109 1.00 0.00 C ATOM 255 OG SER A 20 -2.884 4.478 -7.633 1.00 0.00 O ATOM 0 H SER A 20 -3.631 6.588 -6.521 1.00 0.00 H new ATOM 0 HA SER A 20 -2.131 4.714 -5.044 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.584 6.084 -7.715 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.872 4.580 -7.167 1.00 0.00 H new ATOM 0 HG SER A 20 -3.391 4.078 -6.896 1.00 0.00 H new ATOM 261 N SER A 21 -0.654 7.613 -5.549 1.00 0.00 N ATOM 262 CA SER A 21 0.463 8.439 -5.137 1.00 0.00 C ATOM 263 C SER A 21 0.358 8.776 -3.646 1.00 0.00 C ATOM 264 O SER A 21 1.364 8.827 -2.935 1.00 0.00 O ATOM 265 CB SER A 21 0.494 9.704 -5.989 1.00 0.00 C ATOM 266 OG SER A 21 0.422 9.363 -7.381 1.00 0.00 O ATOM 0 H SER A 21 -1.282 8.063 -6.215 1.00 0.00 H new ATOM 0 HA SER A 21 1.395 7.894 -5.285 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.341 10.352 -5.722 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.408 10.263 -5.790 1.00 0.00 H new ATOM 0 HG SER A 21 0.441 10.181 -7.920 1.00 0.00 H new ATOM 272 N LYS A 22 -0.866 8.954 -3.179 1.00 0.00 N ATOM 273 CA LYS A 22 -1.115 9.228 -1.775 1.00 0.00 C ATOM 274 C LYS A 22 -0.736 8.026 -0.930 1.00 0.00 C ATOM 275 O LYS A 22 -0.086 8.178 0.104 1.00 0.00 O ATOM 276 CB LYS A 22 -2.569 9.606 -1.542 1.00 0.00 C ATOM 277 CG LYS A 22 -2.980 10.933 -2.162 1.00 0.00 C ATOM 278 CD LYS A 22 -2.281 12.107 -1.492 1.00 0.00 C ATOM 279 CE LYS A 22 -2.726 13.433 -2.080 1.00 0.00 C ATOM 280 NZ LYS A 22 -4.189 13.646 -1.952 1.00 0.00 N ATOM 0 H LYS A 22 -1.707 8.913 -3.755 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.496 10.075 -1.478 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.206 8.818 -1.944 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.753 9.648 -0.469 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.743 10.927 -3.226 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.060 11.056 -2.077 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.491 12.094 -0.423 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.202 12.002 -1.606 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.198 14.245 -1.579 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.447 13.473 -3.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.411 14.647 -2.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.688 13.054 -2.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.495 13.387 -0.992 1.00 0.00 H new ATOM 294 N CYS A 23 -1.120 6.841 -1.392 1.00 0.00 N ATOM 295 CA CYS A 23 -0.777 5.579 -0.743 1.00 0.00 C ATOM 296 C CYS A 23 0.747 5.449 -0.622 1.00 0.00 C ATOM 297 O CYS A 23 1.278 5.128 0.455 1.00 0.00 O ATOM 298 CB CYS A 23 -1.385 4.409 -1.548 1.00 0.00 C ATOM 299 SG CYS A 23 -0.919 2.726 -1.008 1.00 0.00 S ATOM 0 H CYS A 23 -1.683 6.727 -2.235 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.192 5.554 0.265 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.471 4.493 -1.507 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.096 4.526 -2.592 1.00 0.00 H new ATOM 304 N SER A 24 1.449 5.771 -1.708 1.00 0.00 N ATOM 305 CA SER A 24 2.892 5.730 -1.728 1.00 0.00 C ATOM 306 C SER A 24 3.482 6.687 -0.671 1.00 0.00 C ATOM 307 O SER A 24 4.237 6.259 0.226 1.00 0.00 O ATOM 308 CB SER A 24 3.391 6.098 -3.129 1.00 0.00 C ATOM 309 OG SER A 24 2.730 5.319 -4.113 1.00 0.00 O ATOM 0 H SER A 24 1.027 6.065 -2.589 1.00 0.00 H new ATOM 0 HA SER A 24 3.223 4.721 -1.483 1.00 0.00 H new ATOM 0 HB2 SER A 24 3.216 7.157 -3.317 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.467 5.937 -3.192 1.00 0.00 H new ATOM 0 HG SER A 24 2.357 4.514 -3.697 1.00 0.00 H new ATOM 315 N GLN A 25 3.081 7.952 -0.734 1.00 0.00 N ATOM 316 CA GLN A 25 3.598 8.972 0.164 1.00 0.00 C ATOM 317 C GLN A 25 3.279 8.669 1.628 1.00 0.00 C ATOM 318 O GLN A 25 4.141 8.812 2.484 1.00 0.00 O ATOM 319 CB GLN A 25 3.071 10.365 -0.204 1.00 0.00 C ATOM 320 CG GLN A 25 3.494 10.861 -1.578 1.00 0.00 C ATOM 321 CD GLN A 25 3.021 12.276 -1.857 1.00 0.00 C ATOM 322 OE1 GLN A 25 1.926 12.495 -2.395 1.00 0.00 O ATOM 323 NE2 GLN A 25 3.828 13.244 -1.494 1.00 0.00 N ATOM 0 H GLN A 25 2.393 8.295 -1.405 1.00 0.00 H new ATOM 0 HA GLN A 25 4.681 8.962 0.044 1.00 0.00 H new ATOM 0 HB2 GLN A 25 1.982 10.351 -0.157 1.00 0.00 H new ATOM 0 HB3 GLN A 25 3.413 11.078 0.546 1.00 0.00 H new ATOM 0 HG2 GLN A 25 4.581 10.823 -1.656 1.00 0.00 H new ATOM 0 HG3 GLN A 25 3.096 10.191 -2.341 1.00 0.00 H new ATOM 0 HE21 GLN A 25 4.722 13.025 -1.054 1.00 0.00 H new ATOM 0 HE22 GLN A 25 3.562 14.216 -1.652 1.00 0.00 H new ATOM 332 N GLN A 26 2.067 8.213 1.894 1.00 0.00 N ATOM 333 CA GLN A 26 1.610 7.963 3.259 1.00 0.00 C ATOM 334 C GLN A 26 2.351 6.790 3.898 1.00 0.00 C ATOM 335 O GLN A 26 2.805 6.888 5.043 1.00 0.00 O ATOM 336 CB GLN A 26 0.096 7.755 3.277 1.00 0.00 C ATOM 337 CG GLN A 26 -0.521 7.696 4.660 1.00 0.00 C ATOM 338 CD GLN A 26 -2.029 7.626 4.609 1.00 0.00 C ATOM 339 OE1 GLN A 26 -2.655 8.132 3.696 1.00 0.00 O ATOM 340 NE2 GLN A 26 -2.619 7.036 5.590 1.00 0.00 N ATOM 0 H GLN A 26 1.372 8.005 1.177 1.00 0.00 H new ATOM 0 HA GLN A 26 1.841 8.841 3.863 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.374 8.564 2.719 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -0.136 6.829 2.751 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.136 6.825 5.191 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.219 8.575 5.229 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.068 6.621 6.341 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.637 6.984 5.616 1.00 0.00 H new ATOM 349 N CYS A 27 2.513 5.702 3.160 1.00 0.00 N ATOM 350 CA CYS A 27 3.258 4.560 3.679 1.00 0.00 C ATOM 351 C CYS A 27 4.724 4.925 3.892 1.00 0.00 C ATOM 352 O CYS A 27 5.318 4.565 4.912 1.00 0.00 O ATOM 353 CB CYS A 27 3.141 3.331 2.770 1.00 0.00 C ATOM 354 SG CYS A 27 1.463 2.627 2.639 1.00 0.00 S ATOM 0 H CYS A 27 2.146 5.584 2.216 1.00 0.00 H new ATOM 0 HA CYS A 27 2.814 4.298 4.640 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.484 3.602 1.772 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.815 2.558 3.140 1.00 0.00 H new ATOM 359 N LYS A 28 5.285 5.692 2.949 1.00 0.00 N ATOM 360 CA LYS A 28 6.682 6.123 3.018 1.00 0.00 C ATOM 361 C LYS A 28 6.871 7.163 4.139 1.00 0.00 C ATOM 362 O LYS A 28 7.977 7.365 4.658 1.00 0.00 O ATOM 363 CB LYS A 28 7.111 6.683 1.652 1.00 0.00 C ATOM 364 CG LYS A 28 8.579 7.078 1.539 1.00 0.00 C ATOM 365 CD LYS A 28 8.949 7.440 0.102 1.00 0.00 C ATOM 366 CE LYS A 28 8.218 8.679 -0.412 1.00 0.00 C ATOM 367 NZ LYS A 28 8.616 9.910 0.293 1.00 0.00 N ATOM 0 H LYS A 28 4.787 6.027 2.125 1.00 0.00 H new ATOM 0 HA LYS A 28 7.316 5.269 3.257 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.893 5.937 0.888 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.499 7.557 1.428 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.781 7.926 2.193 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.206 6.255 1.882 1.00 0.00 H new ATOM 0 HD2 LYS A 28 10.024 7.609 0.042 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.722 6.596 -0.549 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.416 8.796 -1.478 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.143 8.533 -0.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.141 10.727 -0.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.342 9.841 1.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.647 10.032 0.224 1.00 0.00 H new ATOM 381 N ASP A 29 5.796 7.821 4.488 1.00 0.00 N ATOM 382 CA ASP A 29 5.796 8.772 5.581 1.00 0.00 C ATOM 383 C ASP A 29 5.819 8.045 6.917 1.00 0.00 C ATOM 384 O ASP A 29 6.654 8.335 7.776 1.00 0.00 O ATOM 385 CB ASP A 29 4.565 9.685 5.497 1.00 0.00 C ATOM 386 CG ASP A 29 4.462 10.673 6.636 1.00 0.00 C ATOM 387 OD1 ASP A 29 5.128 11.716 6.597 1.00 0.00 O ATOM 388 OD2 ASP A 29 3.681 10.438 7.586 1.00 0.00 O ATOM 0 H ASP A 29 4.893 7.716 4.025 1.00 0.00 H new ATOM 0 HA ASP A 29 6.693 9.387 5.502 1.00 0.00 H new ATOM 0 HB2 ASP A 29 4.593 10.232 4.555 1.00 0.00 H new ATOM 0 HB3 ASP A 29 3.667 9.068 5.481 1.00 0.00 H new ATOM 393 N ARG A 30 4.915 7.090 7.076 1.00 0.00 N ATOM 394 CA ARG A 30 4.778 6.338 8.330 1.00 0.00 C ATOM 395 C ARG A 30 5.985 5.438 8.620 1.00 0.00 C ATOM 396 O ARG A 30 6.637 5.588 9.661 1.00 0.00 O ATOM 397 CB ARG A 30 3.484 5.522 8.336 1.00 0.00 C ATOM 398 CG ARG A 30 2.222 6.363 8.228 1.00 0.00 C ATOM 399 CD ARG A 30 2.030 7.277 9.432 1.00 0.00 C ATOM 400 NE ARG A 30 0.870 8.152 9.258 1.00 0.00 N ATOM 401 CZ ARG A 30 0.059 8.583 10.227 1.00 0.00 C ATOM 402 NH1 ARG A 30 0.236 8.182 11.483 1.00 0.00 N ATOM 403 NH2 ARG A 30 -0.942 9.402 9.930 1.00 0.00 N ATOM 0 H ARG A 30 4.256 6.810 6.349 1.00 0.00 H new ATOM 0 HA ARG A 30 4.736 7.076 9.131 1.00 0.00 H new ATOM 0 HB2 ARG A 30 3.509 4.815 7.507 1.00 0.00 H new ATOM 0 HB3 ARG A 30 3.440 4.936 9.254 1.00 0.00 H new ATOM 0 HG2 ARG A 30 2.266 6.966 7.321 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.358 5.706 8.132 1.00 0.00 H new ATOM 0 HD2 ARG A 30 1.902 6.675 10.331 1.00 0.00 H new ATOM 0 HD3 ARG A 30 2.925 7.882 9.578 1.00 0.00 H new ATOM 0 HE ARG A 30 0.662 8.461 8.309 1.00 0.00 H new ATOM 0 HH11 ARG A 30 0.996 7.541 11.711 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.388 8.516 12.218 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.089 9.699 8.965 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.565 9.734 10.666 1.00 0.00 H new ATOM 417 N GLU A 31 6.295 4.541 7.711 1.00 0.00 N ATOM 418 CA GLU A 31 7.405 3.615 7.894 1.00 0.00 C ATOM 419 C GLU A 31 8.401 3.807 6.763 1.00 0.00 C ATOM 420 O GLU A 31 8.162 4.602 5.852 1.00 0.00 O ATOM 421 CB GLU A 31 6.910 2.158 7.941 1.00 0.00 C ATOM 422 CG GLU A 31 6.005 1.827 9.126 1.00 0.00 C ATOM 423 CD GLU A 31 5.444 0.416 9.068 1.00 0.00 C ATOM 424 OE1 GLU A 31 6.163 -0.553 9.390 1.00 0.00 O ATOM 425 OE2 GLU A 31 4.262 0.252 8.725 1.00 0.00 O ATOM 0 H GLU A 31 5.794 4.428 6.830 1.00 0.00 H new ATOM 0 HA GLU A 31 7.891 3.824 8.847 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.371 1.942 7.019 1.00 0.00 H new ATOM 0 HB3 GLU A 31 7.775 1.496 7.967 1.00 0.00 H new ATOM 0 HG2 GLU A 31 6.567 1.951 10.051 1.00 0.00 H new ATOM 0 HG3 GLU A 31 5.180 2.539 9.156 1.00 0.00 H new ATOM 432 N HIS A 32 9.503 3.107 6.799 1.00 0.00 N ATOM 433 CA HIS A 32 10.491 3.245 5.763 1.00 0.00 C ATOM 434 C HIS A 32 10.183 2.318 4.601 1.00 0.00 C ATOM 435 O HIS A 32 10.731 1.220 4.479 1.00 0.00 O ATOM 436 CB HIS A 32 11.934 3.065 6.287 1.00 0.00 C ATOM 437 CG HIS A 32 13.002 3.325 5.250 1.00 0.00 C ATOM 438 ND1 HIS A 32 13.748 2.338 4.652 1.00 0.00 N ATOM 439 CD2 HIS A 32 13.434 4.493 4.713 1.00 0.00 C ATOM 440 CE1 HIS A 32 14.590 2.908 3.790 1.00 0.00 C ATOM 441 NE2 HIS A 32 14.439 4.227 3.784 1.00 0.00 N ATOM 0 H HIS A 32 9.739 2.438 7.532 1.00 0.00 H new ATOM 0 HA HIS A 32 10.437 4.270 5.397 1.00 0.00 H new ATOM 0 HB2 HIS A 32 12.090 3.738 7.130 1.00 0.00 H new ATOM 0 HB3 HIS A 32 12.048 2.049 6.664 1.00 0.00 H new ATOM 0 HD2 HIS A 32 13.059 5.474 4.965 1.00 0.00 H new ATOM 0 HE1 HIS A 32 15.299 2.370 3.179 1.00 0.00 H new ATOM 0 HE2 HIS A 32 14.951 4.904 3.218 1.00 0.00 H new ATOM 449 N PHE A 33 9.226 2.719 3.829 1.00 0.00 N ATOM 450 CA PHE A 33 8.883 2.027 2.627 1.00 0.00 C ATOM 451 C PHE A 33 9.512 2.742 1.475 1.00 0.00 C ATOM 452 O PHE A 33 9.049 3.809 1.080 1.00 0.00 O ATOM 453 CB PHE A 33 7.370 1.948 2.430 1.00 0.00 C ATOM 454 CG PHE A 33 6.670 1.054 3.398 1.00 0.00 C ATOM 455 CD1 PHE A 33 6.724 -0.307 3.234 1.00 0.00 C ATOM 456 CD2 PHE A 33 5.954 1.566 4.458 1.00 0.00 C ATOM 457 CE1 PHE A 33 6.086 -1.147 4.104 1.00 0.00 C ATOM 458 CE2 PHE A 33 5.306 0.729 5.338 1.00 0.00 C ATOM 459 CZ PHE A 33 5.374 -0.628 5.162 1.00 0.00 C ATOM 0 H PHE A 33 8.655 3.543 4.015 1.00 0.00 H new ATOM 0 HA PHE A 33 9.253 1.004 2.693 1.00 0.00 H new ATOM 0 HB2 PHE A 33 6.952 2.951 2.512 1.00 0.00 H new ATOM 0 HB3 PHE A 33 7.165 1.599 1.418 1.00 0.00 H new ATOM 0 HD1 PHE A 33 7.279 -0.721 2.405 1.00 0.00 H new ATOM 0 HD2 PHE A 33 5.901 2.635 4.600 1.00 0.00 H new ATOM 0 HE1 PHE A 33 6.140 -2.216 3.961 1.00 0.00 H new ATOM 0 HE2 PHE A 33 4.746 1.141 6.164 1.00 0.00 H new ATOM 0 HZ PHE A 33 4.870 -1.289 5.852 1.00 0.00 H new ATOM 469 N ALA A 34 10.564 2.162 0.938 1.00 0.00 N ATOM 470 CA ALA A 34 11.328 2.765 -0.151 1.00 0.00 C ATOM 471 C ALA A 34 10.474 2.997 -1.398 1.00 0.00 C ATOM 472 O ALA A 34 10.763 3.883 -2.203 1.00 0.00 O ATOM 473 CB ALA A 34 12.538 1.909 -0.483 1.00 0.00 C ATOM 0 H ALA A 34 10.921 1.256 1.240 1.00 0.00 H new ATOM 0 HA ALA A 34 11.666 3.743 0.191 1.00 0.00 H new ATOM 0 HB1 ALA A 34 13.098 2.370 -1.296 1.00 0.00 H new ATOM 0 HB2 ALA A 34 13.177 1.826 0.396 1.00 0.00 H new ATOM 0 HB3 ALA A 34 12.208 0.916 -0.787 1.00 0.00 H new ATOM 479 N TYR A 35 9.433 2.205 -1.550 1.00 0.00 N ATOM 480 CA TYR A 35 8.534 2.335 -2.683 1.00 0.00 C ATOM 481 C TYR A 35 7.156 2.772 -2.237 1.00 0.00 C ATOM 482 O TYR A 35 6.211 2.775 -3.024 1.00 0.00 O ATOM 483 CB TYR A 35 8.461 1.025 -3.468 1.00 0.00 C ATOM 484 CG TYR A 35 9.766 0.650 -4.115 1.00 0.00 C ATOM 485 CD1 TYR A 35 10.098 1.127 -5.370 1.00 0.00 C ATOM 486 CD2 TYR A 35 10.671 -0.167 -3.466 1.00 0.00 C ATOM 487 CE1 TYR A 35 11.294 0.801 -5.959 1.00 0.00 C ATOM 488 CE2 TYR A 35 11.872 -0.501 -4.050 1.00 0.00 C ATOM 489 CZ TYR A 35 12.179 -0.013 -5.299 1.00 0.00 C ATOM 490 OH TYR A 35 13.372 -0.335 -5.890 1.00 0.00 O ATOM 0 H TYR A 35 9.186 1.459 -0.900 1.00 0.00 H new ATOM 0 HA TYR A 35 8.932 3.106 -3.342 1.00 0.00 H new ATOM 0 HB2 TYR A 35 8.152 0.223 -2.797 1.00 0.00 H new ATOM 0 HB3 TYR A 35 7.693 1.112 -4.237 1.00 0.00 H new ATOM 0 HD1 TYR A 35 9.404 1.767 -5.895 1.00 0.00 H new ATOM 0 HD2 TYR A 35 10.433 -0.550 -2.485 1.00 0.00 H new ATOM 0 HE1 TYR A 35 11.538 1.184 -6.939 1.00 0.00 H new ATOM 0 HE2 TYR A 35 12.569 -1.142 -3.531 1.00 0.00 H new ATOM 0 HH TYR A 35 13.886 -0.918 -5.293 1.00 0.00 H new ATOM 500 N GLY A 36 7.054 3.171 -0.983 1.00 0.00 N ATOM 501 CA GLY A 36 5.794 3.604 -0.434 1.00 0.00 C ATOM 502 C GLY A 36 4.746 2.507 -0.398 1.00 0.00 C ATOM 503 O GLY A 36 4.796 1.619 0.448 1.00 0.00 O ATOM 0 H GLY A 36 7.835 3.202 -0.328 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.955 3.976 0.578 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.416 4.439 -1.024 1.00 0.00 H new ATOM 507 N GLY A 37 3.845 2.547 -1.332 1.00 0.00 N ATOM 508 CA GLY A 37 2.757 1.632 -1.374 1.00 0.00 C ATOM 509 C GLY A 37 1.954 1.858 -2.609 1.00 0.00 C ATOM 510 O GLY A 37 2.145 2.877 -3.278 1.00 0.00 O ATOM 0 H GLY A 37 3.849 3.226 -2.093 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.130 0.608 -1.354 1.00 0.00 H new ATOM 0 HA3 GLY A 37 2.129 1.759 -0.492 1.00 0.00 H new ATOM 514 N ALA A 38 1.072 0.955 -2.916 1.00 0.00 N ATOM 515 CA ALA A 38 0.248 1.068 -4.091 1.00 0.00 C ATOM 516 C ALA A 38 -1.151 0.574 -3.789 1.00 0.00 C ATOM 517 O ALA A 38 -1.352 -0.218 -2.852 1.00 0.00 O ATOM 518 CB ALA A 38 0.852 0.268 -5.234 1.00 0.00 C ATOM 0 H ALA A 38 0.900 0.117 -2.361 1.00 0.00 H new ATOM 0 HA ALA A 38 0.197 2.116 -4.388 1.00 0.00 H new ATOM 0 HB1 ALA A 38 0.220 0.361 -6.117 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.848 0.650 -5.459 1.00 0.00 H new ATOM 0 HB3 ALA A 38 0.922 -0.781 -4.947 1.00 0.00 H new ATOM 524 N CYS A 39 -2.110 1.035 -4.554 1.00 0.00 N ATOM 525 CA CYS A 39 -3.475 0.597 -4.402 1.00 0.00 C ATOM 526 C CYS A 39 -3.598 -0.778 -5.019 1.00 0.00 C ATOM 527 O CYS A 39 -3.323 -0.959 -6.210 1.00 0.00 O ATOM 528 CB CYS A 39 -4.445 1.567 -5.089 1.00 0.00 C ATOM 529 SG CYS A 39 -4.415 3.280 -4.449 1.00 0.00 S ATOM 0 H CYS A 39 -1.967 1.721 -5.296 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.732 0.568 -3.343 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.217 1.590 -6.155 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.457 1.176 -4.988 1.00 0.00 H new ATOM 534 N HIS A 40 -3.973 -1.739 -4.236 1.00 0.00 N ATOM 535 CA HIS A 40 -4.062 -3.081 -4.716 1.00 0.00 C ATOM 536 C HIS A 40 -5.392 -3.701 -4.334 1.00 0.00 C ATOM 537 O HIS A 40 -5.823 -3.645 -3.164 1.00 0.00 O ATOM 538 CB HIS A 40 -2.858 -3.903 -4.204 1.00 0.00 C ATOM 539 CG HIS A 40 -2.863 -5.354 -4.579 1.00 0.00 C ATOM 540 ND1 HIS A 40 -2.954 -6.374 -3.662 1.00 0.00 N ATOM 541 CD2 HIS A 40 -2.767 -5.948 -5.792 1.00 0.00 C ATOM 542 CE1 HIS A 40 -2.915 -7.533 -4.323 1.00 0.00 C ATOM 543 NE2 HIS A 40 -2.801 -7.331 -5.625 1.00 0.00 N ATOM 0 H HIS A 40 -4.224 -1.618 -3.255 1.00 0.00 H new ATOM 0 HA HIS A 40 -4.020 -3.080 -5.805 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -1.943 -3.450 -4.585 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -2.823 -3.826 -3.117 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -2.678 -5.433 -6.737 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -2.969 -8.506 -3.857 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -2.749 -8.041 -6.356 1.00 0.00 H new ATOM 551 N TYR A 41 -6.066 -4.222 -5.323 1.00 0.00 N ATOM 552 CA TYR A 41 -7.300 -4.898 -5.123 1.00 0.00 C ATOM 553 C TYR A 41 -6.979 -6.323 -4.790 1.00 0.00 C ATOM 554 O TYR A 41 -6.399 -7.034 -5.602 1.00 0.00 O ATOM 555 CB TYR A 41 -8.166 -4.868 -6.393 1.00 0.00 C ATOM 556 CG TYR A 41 -9.622 -5.261 -6.144 1.00 0.00 C ATOM 557 CD1 TYR A 41 -9.971 -6.532 -5.683 1.00 0.00 C ATOM 558 CD2 TYR A 41 -10.644 -4.353 -6.366 1.00 0.00 C ATOM 559 CE1 TYR A 41 -11.275 -6.872 -5.452 1.00 0.00 C ATOM 560 CE2 TYR A 41 -11.958 -4.692 -6.138 1.00 0.00 C ATOM 561 CZ TYR A 41 -12.267 -5.955 -5.677 1.00 0.00 C ATOM 562 OH TYR A 41 -13.573 -6.301 -5.449 1.00 0.00 O ATOM 0 H TYR A 41 -5.763 -4.184 -6.296 1.00 0.00 H new ATOM 0 HA TYR A 41 -7.857 -4.409 -4.324 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -8.136 -3.866 -6.821 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -7.736 -5.543 -7.133 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -9.195 -7.262 -5.505 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -10.406 -3.362 -6.724 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -11.522 -7.860 -5.093 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -12.743 -3.973 -6.319 1.00 0.00 H new ATOM 0 HH TYR A 41 -13.731 -6.363 -4.484 1.00 0.00 H new ATOM 572 N GLN A 42 -7.310 -6.735 -3.616 1.00 0.00 N ATOM 573 CA GLN A 42 -7.102 -8.101 -3.259 1.00 0.00 C ATOM 574 C GLN A 42 -8.330 -8.664 -2.659 1.00 0.00 C ATOM 575 O GLN A 42 -9.027 -9.463 -3.270 1.00 0.00 O ATOM 576 CB GLN A 42 -5.872 -8.289 -2.370 1.00 0.00 C ATOM 577 CG GLN A 42 -5.623 -9.734 -1.974 1.00 0.00 C ATOM 578 CD GLN A 42 -4.246 -9.939 -1.404 1.00 0.00 C ATOM 579 OE1 GLN A 42 -3.301 -10.240 -2.135 1.00 0.00 O ATOM 580 NE2 GLN A 42 -4.112 -9.781 -0.123 1.00 0.00 N ATOM 0 H GLN A 42 -7.724 -6.152 -2.888 1.00 0.00 H new ATOM 0 HA GLN A 42 -6.889 -8.661 -4.170 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -4.995 -7.908 -2.893 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -5.991 -7.689 -1.468 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -6.368 -10.041 -1.239 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -5.752 -10.375 -2.846 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -4.920 -9.532 0.447 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -3.199 -9.906 0.314 1.00 0.00 H new ATOM 589 N PHE A 43 -8.621 -8.201 -1.516 1.00 0.00 N ATOM 590 CA PHE A 43 -9.762 -8.653 -0.780 1.00 0.00 C ATOM 591 C PHE A 43 -10.053 -7.677 0.351 1.00 0.00 C ATOM 592 O PHE A 43 -9.125 -7.246 1.037 1.00 0.00 O ATOM 593 CB PHE A 43 -9.487 -10.058 -0.226 1.00 0.00 C ATOM 594 CG PHE A 43 -10.648 -10.706 0.473 1.00 0.00 C ATOM 595 CD1 PHE A 43 -11.624 -11.358 -0.253 1.00 0.00 C ATOM 596 CD2 PHE A 43 -10.755 -10.673 1.856 1.00 0.00 C ATOM 597 CE1 PHE A 43 -12.684 -11.965 0.379 1.00 0.00 C ATOM 598 CE2 PHE A 43 -11.816 -11.278 2.493 1.00 0.00 C ATOM 599 CZ PHE A 43 -12.781 -11.925 1.754 1.00 0.00 C ATOM 0 H PHE A 43 -8.074 -7.483 -1.040 1.00 0.00 H new ATOM 0 HA PHE A 43 -10.633 -8.699 -1.434 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -9.173 -10.701 -1.048 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -8.650 -10.000 0.470 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -11.555 -11.392 -1.330 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -9.999 -10.168 2.439 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -13.440 -12.473 -0.201 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -11.891 -11.245 3.570 1.00 0.00 H new ATOM 0 HZ PHE A 43 -13.613 -12.401 2.251 1.00 0.00 H new ATOM 609 N PRO A 44 -11.312 -7.228 0.513 1.00 0.00 N ATOM 610 CA PRO A 44 -12.427 -7.526 -0.391 1.00 0.00 C ATOM 611 C PRO A 44 -12.637 -6.371 -1.379 1.00 0.00 C ATOM 612 O PRO A 44 -13.613 -6.320 -2.127 1.00 0.00 O ATOM 613 CB PRO A 44 -13.624 -7.607 0.578 1.00 0.00 C ATOM 614 CG PRO A 44 -13.208 -6.862 1.828 1.00 0.00 C ATOM 615 CD PRO A 44 -11.772 -6.427 1.653 1.00 0.00 C ATOM 0 HA PRO A 44 -12.275 -8.425 -0.989 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -14.514 -7.159 0.136 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -13.870 -8.644 0.807 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -13.852 -5.997 1.989 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -13.309 -7.502 2.705 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -11.697 -5.359 1.450 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -11.181 -6.624 2.547 1.00 0.00 H new ATOM 623 N SER A 45 -11.718 -5.441 -1.346 1.00 0.00 N ATOM 624 CA SER A 45 -11.754 -4.245 -2.135 1.00 0.00 C ATOM 625 C SER A 45 -10.313 -3.803 -2.400 1.00 0.00 C ATOM 626 O SER A 45 -9.362 -4.506 -1.989 1.00 0.00 O ATOM 627 CB SER A 45 -12.534 -3.166 -1.356 1.00 0.00 C ATOM 628 OG SER A 45 -13.870 -3.601 -1.094 1.00 0.00 O ATOM 0 H SER A 45 -10.896 -5.502 -0.746 1.00 0.00 H new ATOM 0 HA SER A 45 -12.253 -4.411 -3.090 1.00 0.00 H new ATOM 0 HB2 SER A 45 -12.026 -2.949 -0.416 1.00 0.00 H new ATOM 0 HB3 SER A 45 -12.554 -2.239 -1.929 1.00 0.00 H new ATOM 0 HG SER A 45 -14.349 -2.905 -0.598 1.00 0.00 H new ATOM 634 N VAL A 46 -10.135 -2.706 -3.105 1.00 0.00 N ATOM 635 CA VAL A 46 -8.807 -2.181 -3.349 1.00 0.00 C ATOM 636 C VAL A 46 -8.372 -1.273 -2.222 1.00 0.00 C ATOM 637 O VAL A 46 -8.955 -0.210 -1.975 1.00 0.00 O ATOM 638 CB VAL A 46 -8.634 -1.527 -4.764 1.00 0.00 C ATOM 639 CG1 VAL A 46 -9.714 -0.552 -5.053 1.00 0.00 C ATOM 640 CG2 VAL A 46 -7.282 -0.859 -4.923 1.00 0.00 C ATOM 0 H VAL A 46 -10.891 -2.161 -3.519 1.00 0.00 H new ATOM 0 HA VAL A 46 -8.131 -3.036 -3.365 1.00 0.00 H new ATOM 0 HB VAL A 46 -8.698 -2.342 -5.485 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -9.559 -0.120 -6.042 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -10.679 -1.059 -5.025 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -9.699 0.240 -4.305 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -7.208 -0.420 -5.918 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -7.172 -0.076 -4.172 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -6.493 -1.600 -4.793 1.00 0.00 H new ATOM 650 N LYS A 47 -7.355 -1.704 -1.544 1.00 0.00 N ATOM 651 CA LYS A 47 -6.854 -1.024 -0.397 1.00 0.00 C ATOM 652 C LYS A 47 -5.390 -0.683 -0.650 1.00 0.00 C ATOM 653 O LYS A 47 -4.794 -1.173 -1.612 1.00 0.00 O ATOM 654 CB LYS A 47 -7.035 -1.926 0.839 1.00 0.00 C ATOM 655 CG LYS A 47 -6.733 -1.258 2.176 1.00 0.00 C ATOM 656 CD LYS A 47 -7.016 -2.180 3.355 1.00 0.00 C ATOM 657 CE LYS A 47 -8.502 -2.531 3.470 1.00 0.00 C ATOM 658 NZ LYS A 47 -8.803 -3.384 4.648 1.00 0.00 N ATOM 0 H LYS A 47 -6.842 -2.554 -1.779 1.00 0.00 H new ATOM 0 HA LYS A 47 -7.397 -0.097 -0.210 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -8.062 -2.291 0.856 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -6.389 -2.797 0.732 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -5.687 -0.951 2.199 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -7.333 -0.353 2.272 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.435 -3.096 3.245 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -6.685 -1.701 4.276 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -9.084 -1.612 3.535 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -8.820 -3.046 2.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -9.822 -3.590 4.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -8.271 -4.275 4.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -8.527 -2.885 5.518 1.00 0.00 H new ATOM 672 N CYS A 48 -4.851 0.189 0.143 1.00 0.00 N ATOM 673 CA CYS A 48 -3.472 0.587 0.034 1.00 0.00 C ATOM 674 C CYS A 48 -2.588 -0.481 0.650 1.00 0.00 C ATOM 675 O CYS A 48 -2.811 -0.912 1.793 1.00 0.00 O ATOM 676 CB CYS A 48 -3.284 1.941 0.735 1.00 0.00 C ATOM 677 SG CYS A 48 -1.576 2.561 0.890 1.00 0.00 S ATOM 0 H CYS A 48 -5.358 0.654 0.896 1.00 0.00 H new ATOM 0 HA CYS A 48 -3.190 0.698 -1.013 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.868 2.686 0.195 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.710 1.867 1.736 1.00 0.00 H new ATOM 682 N PHE A 49 -1.653 -0.954 -0.118 1.00 0.00 N ATOM 683 CA PHE A 49 -0.698 -1.917 0.344 1.00 0.00 C ATOM 684 C PHE A 49 0.672 -1.329 0.219 1.00 0.00 C ATOM 685 O PHE A 49 1.128 -1.021 -0.889 1.00 0.00 O ATOM 686 CB PHE A 49 -0.789 -3.247 -0.424 1.00 0.00 C ATOM 687 CG PHE A 49 -2.010 -4.079 -0.107 1.00 0.00 C ATOM 688 CD1 PHE A 49 -3.239 -3.799 -0.676 1.00 0.00 C ATOM 689 CD2 PHE A 49 -1.913 -5.156 0.757 1.00 0.00 C ATOM 690 CE1 PHE A 49 -4.346 -4.572 -0.390 1.00 0.00 C ATOM 691 CE2 PHE A 49 -3.017 -5.931 1.049 1.00 0.00 C ATOM 692 CZ PHE A 49 -4.235 -5.639 0.474 1.00 0.00 C ATOM 0 H PHE A 49 -1.530 -0.680 -1.093 1.00 0.00 H new ATOM 0 HA PHE A 49 -0.917 -2.148 1.386 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -0.779 -3.035 -1.493 1.00 0.00 H new ATOM 0 HB3 PHE A 49 0.102 -3.837 -0.208 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -3.334 -2.964 -1.354 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -0.961 -5.393 1.209 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -5.299 -4.340 -0.843 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -2.926 -6.766 1.728 1.00 0.00 H new ATOM 0 HZ PHE A 49 -5.100 -6.245 0.700 1.00 0.00 H new ATOM 702 N CYS A 50 1.302 -1.138 1.339 1.00 0.00 N ATOM 703 CA CYS A 50 2.612 -0.557 1.392 1.00 0.00 C ATOM 704 C CYS A 50 3.617 -1.613 0.934 1.00 0.00 C ATOM 705 O CYS A 50 3.475 -2.796 1.270 1.00 0.00 O ATOM 706 CB CYS A 50 2.915 -0.106 2.816 1.00 0.00 C ATOM 707 SG CYS A 50 1.578 0.856 3.642 1.00 0.00 S ATOM 0 H CYS A 50 0.918 -1.383 2.252 1.00 0.00 H new ATOM 0 HA CYS A 50 2.674 0.315 0.741 1.00 0.00 H new ATOM 0 HB2 CYS A 50 3.131 -0.987 3.420 1.00 0.00 H new ATOM 0 HB3 CYS A 50 3.820 0.501 2.802 1.00 0.00 H new ATOM 712 N LYS A 51 4.613 -1.213 0.174 1.00 0.00 N ATOM 713 CA LYS A 51 5.524 -2.169 -0.423 1.00 0.00 C ATOM 714 C LYS A 51 6.942 -1.969 0.099 1.00 0.00 C ATOM 715 O LYS A 51 7.562 -0.920 -0.133 1.00 0.00 O ATOM 716 CB LYS A 51 5.507 -2.035 -1.960 1.00 0.00 C ATOM 717 CG LYS A 51 4.099 -2.059 -2.578 1.00 0.00 C ATOM 718 CD LYS A 51 4.134 -1.976 -4.103 1.00 0.00 C ATOM 719 CE LYS A 51 4.598 -3.282 -4.741 1.00 0.00 C ATOM 720 NZ LYS A 51 3.603 -4.367 -4.596 1.00 0.00 N ATOM 0 H LYS A 51 4.813 -0.237 -0.045 1.00 0.00 H new ATOM 0 HA LYS A 51 5.192 -3.170 -0.147 1.00 0.00 H new ATOM 0 HB2 LYS A 51 5.998 -1.102 -2.238 1.00 0.00 H new ATOM 0 HB3 LYS A 51 6.095 -2.845 -2.391 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.588 -2.974 -2.278 1.00 0.00 H new ATOM 0 HG3 LYS A 51 3.517 -1.225 -2.184 1.00 0.00 H new ATOM 0 HD2 LYS A 51 3.140 -1.725 -4.474 1.00 0.00 H new ATOM 0 HD3 LYS A 51 4.801 -1.169 -4.406 1.00 0.00 H new ATOM 0 HE2 LYS A 51 4.797 -3.115 -5.800 1.00 0.00 H new ATOM 0 HE3 LYS A 51 5.538 -3.592 -4.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 4.089 -5.254 -4.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 2.931 -4.123 -3.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 3.088 -4.488 -5.491 1.00 0.00 H new ATOM 734 N ARG A 52 7.444 -2.953 0.818 1.00 0.00 N ATOM 735 CA ARG A 52 8.820 -2.909 1.313 1.00 0.00 C ATOM 736 C ARG A 52 9.661 -3.936 0.598 1.00 0.00 C ATOM 737 O ARG A 52 9.155 -4.978 0.194 1.00 0.00 O ATOM 738 CB ARG A 52 8.925 -3.102 2.838 1.00 0.00 C ATOM 739 CG ARG A 52 8.251 -4.344 3.379 1.00 0.00 C ATOM 740 CD ARG A 52 8.498 -4.516 4.885 1.00 0.00 C ATOM 741 NE ARG A 52 8.205 -3.291 5.662 1.00 0.00 N ATOM 742 CZ ARG A 52 7.465 -3.220 6.791 1.00 0.00 C ATOM 743 NH1 ARG A 52 6.906 -4.310 7.315 1.00 0.00 N ATOM 744 NH2 ARG A 52 7.322 -2.043 7.394 1.00 0.00 N ATOM 0 H ARG A 52 6.928 -3.794 1.076 1.00 0.00 H new ATOM 0 HA ARG A 52 9.196 -1.908 1.101 1.00 0.00 H new ATOM 0 HB2 ARG A 52 9.979 -3.132 3.112 1.00 0.00 H new ATOM 0 HB3 ARG A 52 8.492 -2.230 3.329 1.00 0.00 H new ATOM 0 HG2 ARG A 52 7.179 -4.287 3.191 1.00 0.00 H new ATOM 0 HG3 ARG A 52 8.622 -5.220 2.847 1.00 0.00 H new ATOM 0 HD2 ARG A 52 7.880 -5.333 5.258 1.00 0.00 H new ATOM 0 HD3 ARG A 52 9.537 -4.803 5.047 1.00 0.00 H new ATOM 0 HE ARG A 52 8.599 -2.417 5.312 1.00 0.00 H new ATOM 0 HH11 ARG A 52 7.033 -5.216 6.864 1.00 0.00 H new ATOM 0 HH12 ARG A 52 6.351 -4.239 8.168 1.00 0.00 H new ATOM 0 HH21 ARG A 52 7.767 -1.213 7.004 1.00 0.00 H new ATOM 0 HH22 ARG A 52 6.767 -1.971 8.247 1.00 0.00 H new ATOM 758 N GLN A 53 10.921 -3.634 0.419 1.00 0.00 N ATOM 759 CA GLN A 53 11.845 -4.519 -0.251 1.00 0.00 C ATOM 760 C GLN A 53 12.152 -5.732 0.609 1.00 0.00 C ATOM 761 O GLN A 53 12.398 -5.597 1.814 1.00 0.00 O ATOM 762 CB GLN A 53 13.148 -3.787 -0.567 1.00 0.00 C ATOM 763 CG GLN A 53 12.989 -2.550 -1.424 1.00 0.00 C ATOM 764 CD GLN A 53 14.317 -1.927 -1.826 1.00 0.00 C ATOM 765 OE1 GLN A 53 14.885 -2.258 -2.867 1.00 0.00 O ATOM 766 NE2 GLN A 53 14.826 -1.043 -1.016 1.00 0.00 N ATOM 0 H GLN A 53 11.340 -2.760 0.736 1.00 0.00 H new ATOM 0 HA GLN A 53 11.377 -4.849 -1.178 1.00 0.00 H new ATOM 0 HB2 GLN A 53 13.626 -3.503 0.371 1.00 0.00 H new ATOM 0 HB3 GLN A 53 13.823 -4.478 -1.072 1.00 0.00 H new ATOM 0 HG2 GLN A 53 12.429 -2.808 -2.323 1.00 0.00 H new ATOM 0 HG3 GLN A 53 12.398 -1.812 -0.881 1.00 0.00 H new ATOM 0 HE21 GLN A 53 14.331 -0.790 -0.161 1.00 0.00 H new ATOM 0 HE22 GLN A 53 15.720 -0.604 -1.237 1.00 0.00 H new ATOM 775 N CYS A 54 12.086 -6.892 0.022 1.00 0.00 N ATOM 776 CA CYS A 54 12.471 -8.102 0.703 1.00 0.00 C ATOM 777 C CYS A 54 13.637 -8.745 -0.032 1.00 0.00 C ATOM 778 O CYS A 54 14.794 -8.378 0.266 1.00 0.00 O ATOM 779 CB CYS A 54 11.288 -9.059 0.841 1.00 0.00 C ATOM 780 SG CYS A 54 9.909 -8.378 1.830 1.00 0.00 S ATOM 781 OXT CYS A 54 13.421 -9.574 -0.945 1.00 0.00 O ATOM 0 H CYS A 54 11.766 -7.030 -0.937 1.00 0.00 H new ATOM 0 HA CYS A 54 12.792 -7.857 1.715 1.00 0.00 H new ATOM 0 HB2 CYS A 54 10.920 -9.315 -0.153 1.00 0.00 H new ATOM 0 HB3 CYS A 54 11.632 -9.985 1.302 1.00 0.00 H new TER 786 CYS A 54