USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 275 hydrogens (7 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 22 DNP H2 : A 22 DNP N : A 21 MET C :(H bumps) USER MOD Set 1.1: A 16 GLN : amide:sc= 0.893 K(o=-0.14,f=-4.8!) USER MOD Set 1.2: A 20 SER OG : rot -120:sc= -1.03 USER MOD Single : A 1 ARG N :NH3+ 169:sc= -0.0394 (180deg=-0.232) USER MOD Single : A 2 SER OG : rot 90:sc= -0.627 USER MOD Single : A 6 THR OG1 : rot -41:sc= 0.816 USER MOD Single : A 9 LYS NZ :NH3+ 151:sc= 0.678 (180deg=-0.0925) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -114:sc= 1.44 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.0297 X(o=-0.03,f=0) USER MOD Single : A 21 MET CE :methyl 173:sc=-0.00385 (180deg=-0.0247) USER MOD Single : A 22 DNP NG :NH3+ -137:sc= 0.623 (180deg=0.177) USER MOD Single : A 23 TYR OH : rot 150:sc= 0.994 USER MOD Single : A 26 SER OG : rot 180:sc= 0.943 USER MOD Single : A 30 LYS NZ :NH3+ -142:sc= -3.19! (180deg=-5.64!) USER MOD Single : A 31 THR OG1 : rot 180:sc= -1.06 USER MOD Single : A 34 THR OG1 : rot -146:sc= 0.34 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -0.361 17.279 -2.899 1.00 1.00 N ATOM 2 CA ARG A 1 0.304 16.620 -1.734 1.00 1.00 C ATOM 3 C ARG A 1 -0.770 15.805 -0.986 1.00 1.00 C ATOM 4 O ARG A 1 -0.998 15.990 0.195 1.00 1.00 O ATOM 5 CB ARG A 1 0.938 17.726 -0.802 1.00 1.00 C ATOM 6 CG ARG A 1 -0.115 18.794 -0.336 1.00 1.00 C ATOM 7 CD ARG A 1 0.576 19.851 0.559 1.00 1.00 C ATOM 8 NE ARG A 1 -0.492 20.749 1.116 1.00 1.00 N ATOM 9 CZ ARG A 1 -0.538 22.002 0.780 1.00 1.00 C ATOM 10 NH1 ARG A 1 0.230 22.832 1.413 1.00 1.00 N ATOM 11 NH2 ARG A 1 -1.354 22.334 -0.173 1.00 1.00 N ATOM 0 H1 ARG A 1 0.284 17.980 -3.316 1.00 1.00 H new ATOM 0 H2 ARG A 1 -0.601 16.562 -3.613 1.00 1.00 H new ATOM 0 H3 ARG A 1 -1.229 17.754 -2.580 1.00 1.00 H new ATOM 0 HA ARG A 1 1.106 15.956 -2.055 1.00 1.00 H new ATOM 0 HB2 ARG A 1 1.380 17.250 0.073 1.00 1.00 H new ATOM 0 HB3 ARG A 1 1.747 18.226 -1.335 1.00 1.00 H new ATOM 0 HG2 ARG A 1 -0.566 19.276 -1.203 1.00 1.00 H new ATOM 0 HG3 ARG A 1 -0.921 18.308 0.214 1.00 1.00 H new ATOM 0 HD2 ARG A 1 1.127 19.367 1.365 1.00 1.00 H new ATOM 0 HD3 ARG A 1 1.298 20.428 -0.019 1.00 1.00 H new ATOM 0 HE ARG A 1 -1.185 20.372 1.762 1.00 1.00 H new ATOM 0 HH11 ARG A 1 0.847 22.494 2.152 1.00 1.00 H new ATOM 0 HH12 ARG A 1 0.217 23.823 1.173 1.00 1.00 H new ATOM 0 HH21 ARG A 1 -1.927 21.621 -0.625 1.00 1.00 H new ATOM 0 HH22 ARG A 1 -1.423 23.308 -0.469 1.00 1.00 H new ATOM 27 N SER A 2 -1.430 14.915 -1.681 1.00 1.00 N ATOM 28 CA SER A 2 -2.487 14.095 -1.017 1.00 1.00 C ATOM 29 C SER A 2 -2.517 12.739 -1.720 1.00 1.00 C ATOM 30 O SER A 2 -2.203 12.675 -2.896 1.00 1.00 O ATOM 31 CB SER A 2 -3.825 14.830 -1.172 1.00 1.00 C ATOM 32 OG SER A 2 -3.526 16.160 -0.754 1.00 1.00 O ATOM 0 H SER A 2 -1.285 14.721 -2.672 1.00 1.00 H new ATOM 0 HA SER A 2 -2.293 13.947 0.045 1.00 1.00 H new ATOM 0 HB2 SER A 2 -4.180 14.804 -2.202 1.00 1.00 H new ATOM 0 HB3 SER A 2 -4.603 14.381 -0.555 1.00 1.00 H new ATOM 0 HG SER A 2 -3.233 16.688 -1.526 1.00 1.00 H new ATOM 38 N CYS A 3 -2.880 11.706 -1.015 1.00 1.00 N ATOM 39 CA CYS A 3 -2.935 10.367 -1.628 1.00 1.00 C ATOM 40 C CYS A 3 -3.886 9.594 -0.726 1.00 1.00 C ATOM 41 O CYS A 3 -3.956 9.863 0.460 1.00 1.00 O ATOM 42 CB CYS A 3 -1.532 9.781 -1.613 1.00 1.00 C ATOM 43 SG CYS A 3 -0.803 9.348 -0.014 1.00 1.00 S ATOM 0 H CYS A 3 -3.142 11.740 -0.030 1.00 1.00 H new ATOM 0 HA CYS A 3 -3.276 10.352 -2.663 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -1.540 8.882 -2.230 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -0.868 10.495 -2.099 1.00 1.00 H new ATOM 48 N ILE A 4 -4.592 8.678 -1.310 1.00 1.00 N ATOM 49 CA ILE A 4 -5.554 7.844 -0.556 1.00 1.00 C ATOM 50 C ILE A 4 -5.400 6.413 -1.043 1.00 1.00 C ATOM 51 O ILE A 4 -4.965 6.189 -2.157 1.00 1.00 O ATOM 52 CB ILE A 4 -6.998 8.392 -0.826 1.00 1.00 C ATOM 53 CG1 ILE A 4 -7.320 8.515 -2.358 1.00 1.00 C ATOM 54 CG2 ILE A 4 -7.147 9.783 -0.191 1.00 1.00 C ATOM 55 CD1 ILE A 4 -7.858 7.184 -2.940 1.00 1.00 C ATOM 0 H ILE A 4 -4.541 8.467 -2.307 1.00 1.00 H new ATOM 0 HA ILE A 4 -5.372 7.875 0.518 1.00 1.00 H new ATOM 0 HB ILE A 4 -7.695 7.678 -0.387 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -8.056 9.304 -2.513 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -6.419 8.810 -2.896 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -8.151 10.163 -0.379 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -6.981 9.712 0.884 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -6.414 10.462 -0.627 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -8.069 7.310 -4.002 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -7.111 6.401 -2.809 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -8.773 6.903 -2.419 1.00 1.00 H new ATOM 67 N ASP A 5 -5.747 5.497 -0.194 1.00 1.00 N ATOM 68 CA ASP A 5 -5.667 4.061 -0.531 1.00 1.00 C ATOM 69 C ASP A 5 -6.903 3.765 -1.368 1.00 1.00 C ATOM 70 O ASP A 5 -7.860 4.517 -1.396 1.00 1.00 O ATOM 71 CB ASP A 5 -5.728 3.219 0.732 1.00 1.00 C ATOM 72 CG ASP A 5 -4.732 3.806 1.702 1.00 1.00 C ATOM 73 OD1 ASP A 5 -3.586 3.776 1.331 1.00 1.00 O ATOM 74 OD2 ASP A 5 -5.098 4.269 2.766 1.00 1.00 O ATOM 0 H ASP A 5 -6.092 5.692 0.746 1.00 1.00 H new ATOM 0 HA ASP A 5 -4.738 3.832 -1.053 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -6.732 3.231 1.156 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -5.487 2.179 0.514 1.00 1.00 H new ATOM 79 N THR A 6 -6.823 2.664 -2.036 1.00 1.00 N ATOM 80 CA THR A 6 -7.940 2.212 -2.905 1.00 1.00 C ATOM 81 C THR A 6 -7.760 0.707 -3.032 1.00 1.00 C ATOM 82 O THR A 6 -8.097 0.098 -4.030 1.00 1.00 O ATOM 83 CB THR A 6 -7.788 3.006 -4.226 1.00 1.00 C ATOM 84 OG1 THR A 6 -8.735 2.491 -5.145 1.00 1.00 O ATOM 85 CG2 THR A 6 -6.430 2.788 -4.919 1.00 1.00 C ATOM 0 H THR A 6 -6.016 2.040 -2.020 1.00 1.00 H new ATOM 0 HA THR A 6 -8.951 2.392 -2.538 1.00 1.00 H new ATOM 0 HB THR A 6 -7.907 4.059 -3.972 1.00 1.00 H new ATOM 0 HG1 THR A 6 -8.764 1.514 -5.072 1.00 1.00 H new ATOM 0 HG21 THR A 6 -6.392 3.374 -5.838 1.00 1.00 H new ATOM 0 HG22 THR A 6 -5.627 3.104 -4.253 1.00 1.00 H new ATOM 0 HG23 THR A 6 -6.309 1.731 -5.157 1.00 1.00 H new ATOM 93 N ILE A 7 -7.227 0.175 -1.971 1.00 1.00 N ATOM 94 CA ILE A 7 -6.954 -1.285 -1.887 1.00 1.00 C ATOM 95 C ILE A 7 -7.651 -1.800 -0.610 1.00 1.00 C ATOM 96 O ILE A 7 -7.974 -1.013 0.259 1.00 1.00 O ATOM 97 CB ILE A 7 -5.402 -1.369 -1.875 1.00 1.00 C ATOM 98 CG1 ILE A 7 -4.817 -2.768 -2.154 1.00 1.00 C ATOM 99 CG2 ILE A 7 -4.874 -0.951 -0.505 1.00 1.00 C ATOM 100 CD1 ILE A 7 -5.020 -3.185 -3.627 1.00 1.00 C ATOM 0 H ILE A 7 -6.963 0.703 -1.139 1.00 1.00 H new ATOM 0 HA ILE A 7 -7.333 -1.905 -2.700 1.00 1.00 H new ATOM 0 HB ILE A 7 -5.090 -0.708 -2.684 1.00 1.00 H new ATOM 0 HG12 ILE A 7 -3.753 -2.772 -1.917 1.00 1.00 H new ATOM 0 HG13 ILE A 7 -5.292 -3.499 -1.499 1.00 1.00 H new ATOM 0 HG21 ILE A 7 -3.786 -1.011 -0.501 1.00 1.00 H new ATOM 0 HG22 ILE A 7 -5.182 0.073 -0.293 1.00 1.00 H new ATOM 0 HG23 ILE A 7 -5.277 -1.616 0.259 1.00 1.00 H new ATOM 0 HD11 ILE A 7 -4.595 -4.176 -3.786 1.00 1.00 H new ATOM 0 HD12 ILE A 7 -6.086 -3.206 -3.856 1.00 1.00 H new ATOM 0 HD13 ILE A 7 -4.523 -2.468 -4.280 1.00 1.00 H new ATOM 112 N PRO A 8 -7.872 -3.085 -0.502 1.00 1.00 N ATOM 113 CA PRO A 8 -7.975 -3.792 0.791 1.00 1.00 C ATOM 114 C PRO A 8 -6.594 -3.879 1.428 1.00 1.00 C ATOM 115 O PRO A 8 -5.691 -4.495 0.896 1.00 1.00 O ATOM 116 CB PRO A 8 -8.585 -5.164 0.461 1.00 1.00 C ATOM 117 CG PRO A 8 -7.886 -5.426 -0.882 1.00 1.00 C ATOM 118 CD PRO A 8 -8.072 -4.085 -1.591 1.00 1.00 C ATOM 0 HA PRO A 8 -8.604 -3.281 1.520 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -8.351 -5.919 1.211 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -9.671 -5.130 0.370 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -6.834 -5.679 -0.754 1.00 1.00 H new ATOM 0 HG3 PRO A 8 -8.347 -6.247 -1.431 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -7.349 -3.953 -2.395 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -9.063 -4.001 -2.037 1.00 1.00 H new ATOM 126 N LYS A 9 -6.475 -3.247 2.568 1.00 1.00 N ATOM 127 CA LYS A 9 -5.204 -3.227 3.343 1.00 1.00 C ATOM 128 C LYS A 9 -4.731 -4.658 3.499 1.00 1.00 C ATOM 129 O LYS A 9 -3.561 -4.948 3.595 1.00 1.00 O ATOM 130 CB LYS A 9 -5.463 -2.632 4.734 1.00 1.00 C ATOM 131 CG LYS A 9 -4.129 -2.423 5.469 1.00 1.00 C ATOM 132 CD LYS A 9 -3.631 -3.595 6.302 1.00 1.00 C ATOM 133 CE LYS A 9 -2.099 -3.346 6.501 1.00 1.00 C ATOM 134 NZ LYS A 9 -1.850 -1.968 7.067 1.00 1.00 N ATOM 0 H LYS A 9 -7.236 -2.727 3.005 1.00 1.00 H new ATOM 0 HA LYS A 9 -4.455 -2.626 2.828 1.00 1.00 H new ATOM 0 HB2 LYS A 9 -5.990 -1.682 4.641 1.00 1.00 H new ATOM 0 HB3 LYS A 9 -6.106 -3.298 5.310 1.00 1.00 H new ATOM 0 HG2 LYS A 9 -3.365 -2.178 4.731 1.00 1.00 H new ATOM 0 HG3 LYS A 9 -4.230 -1.556 6.122 1.00 1.00 H new ATOM 0 HD2 LYS A 9 -4.148 -3.643 7.260 1.00 1.00 H new ATOM 0 HD3 LYS A 9 -3.812 -4.542 5.794 1.00 1.00 H new ATOM 0 HE2 LYS A 9 -1.687 -4.100 7.172 1.00 1.00 H new ATOM 0 HE3 LYS A 9 -1.582 -3.452 5.547 1.00 1.00 H new ATOM 0 HZ1 LYS A 9 -0.977 -1.978 7.633 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 -1.751 -1.286 6.288 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 -2.650 -1.691 7.670 1.00 1.00 H new ATOM 148 N SER A 10 -5.707 -5.514 3.530 1.00 1.00 N ATOM 149 CA SER A 10 -5.423 -6.966 3.692 1.00 1.00 C ATOM 150 C SER A 10 -4.400 -7.406 2.637 1.00 1.00 C ATOM 151 O SER A 10 -3.575 -8.272 2.861 1.00 1.00 O ATOM 152 CB SER A 10 -6.738 -7.757 3.538 1.00 1.00 C ATOM 153 OG SER A 10 -6.550 -8.840 4.441 1.00 1.00 O ATOM 0 H SER A 10 -6.695 -5.272 3.450 1.00 1.00 H new ATOM 0 HA SER A 10 -5.008 -7.160 4.681 1.00 1.00 H new ATOM 0 HB2 SER A 10 -7.608 -7.155 3.801 1.00 1.00 H new ATOM 0 HB3 SER A 10 -6.887 -8.102 2.515 1.00 1.00 H new ATOM 0 HG SER A 10 -7.341 -9.419 4.427 1.00 1.00 H new ATOM 159 N ARG A 11 -4.477 -6.785 1.490 1.00 1.00 N ATOM 160 CA ARG A 11 -3.529 -7.138 0.409 1.00 1.00 C ATOM 161 C ARG A 11 -2.226 -6.460 0.719 1.00 1.00 C ATOM 162 O ARG A 11 -1.159 -6.955 0.427 1.00 1.00 O ATOM 163 CB ARG A 11 -4.063 -6.620 -0.927 1.00 1.00 C ATOM 164 CG ARG A 11 -3.447 -7.479 -2.008 1.00 1.00 C ATOM 165 CD ARG A 11 -4.003 -8.895 -1.836 1.00 1.00 C ATOM 166 NE ARG A 11 -3.014 -9.815 -2.453 1.00 1.00 N ATOM 167 CZ ARG A 11 -3.368 -10.619 -3.396 1.00 1.00 C ATOM 168 NH1 ARG A 11 -4.181 -11.570 -3.057 1.00 1.00 N ATOM 169 NH2 ARG A 11 -2.895 -10.418 -4.585 1.00 1.00 N ATOM 0 H ARG A 11 -5.152 -6.055 1.262 1.00 1.00 H new ATOM 0 HA ARG A 11 -3.401 -8.218 0.343 1.00 1.00 H new ATOM 0 HB2 ARG A 11 -5.151 -6.681 -0.958 1.00 1.00 H new ATOM 0 HB3 ARG A 11 -3.798 -5.572 -1.069 1.00 1.00 H new ATOM 0 HG2 ARG A 11 -3.691 -7.088 -2.996 1.00 1.00 H new ATOM 0 HG3 ARG A 11 -2.360 -7.480 -1.925 1.00 1.00 H new ATOM 0 HD2 ARG A 11 -4.146 -9.130 -0.781 1.00 1.00 H new ATOM 0 HD3 ARG A 11 -4.976 -8.991 -2.319 1.00 1.00 H new ATOM 0 HE ARG A 11 -2.047 -9.811 -2.128 1.00 1.00 H new ATOM 0 HH11 ARG A 11 -4.501 -11.647 -2.092 1.00 1.00 H new ATOM 0 HH12 ARG A 11 -4.500 -12.241 -3.756 1.00 1.00 H new ATOM 0 HH21 ARG A 11 -2.259 -9.639 -4.756 1.00 1.00 H new ATOM 0 HH22 ARG A 11 -3.158 -11.039 -5.350 1.00 1.00 H new ATOM 183 N CYS A 12 -2.372 -5.336 1.335 1.00 1.00 N ATOM 184 CA CYS A 12 -1.215 -4.519 1.727 1.00 1.00 C ATOM 185 C CYS A 12 -0.817 -5.048 3.083 1.00 1.00 C ATOM 186 O CYS A 12 -0.449 -4.290 3.959 1.00 1.00 O ATOM 187 CB CYS A 12 -1.726 -3.139 1.774 1.00 1.00 C ATOM 188 SG CYS A 12 -2.773 -2.777 0.357 1.00 1.00 S ATOM 0 H CYS A 12 -3.276 -4.939 1.590 1.00 1.00 H new ATOM 0 HA CYS A 12 -0.349 -4.550 1.066 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -2.292 -2.990 2.694 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -0.890 -2.440 1.798 1.00 1.00 H new ATOM 193 N THR A 13 -0.885 -6.342 3.250 1.00 1.00 N ATOM 194 CA THR A 13 -0.501 -6.898 4.570 1.00 1.00 C ATOM 195 C THR A 13 0.971 -6.588 4.597 1.00 1.00 C ATOM 196 O THR A 13 1.581 -6.535 3.554 1.00 1.00 O ATOM 197 CB THR A 13 -0.782 -8.432 4.620 1.00 1.00 C ATOM 198 OG1 THR A 13 0.205 -8.914 5.523 1.00 1.00 O ATOM 199 CG2 THR A 13 -0.498 -9.167 3.318 1.00 1.00 C ATOM 0 H THR A 13 -1.182 -7.019 2.547 1.00 1.00 H new ATOM 0 HA THR A 13 -1.047 -6.491 5.421 1.00 1.00 H new ATOM 0 HB THR A 13 -1.831 -8.591 4.870 1.00 1.00 H new ATOM 0 HG1 THR A 13 0.831 -9.496 5.043 1.00 1.00 H new ATOM 0 HG21 THR A 13 -0.720 -10.227 3.442 1.00 1.00 H new ATOM 0 HG22 THR A 13 -1.122 -8.756 2.525 1.00 1.00 H new ATOM 0 HG23 THR A 13 0.552 -9.045 3.053 1.00 1.00 H new ATOM 207 N ALA A 14 1.487 -6.390 5.771 1.00 1.00 N ATOM 208 CA ALA A 14 2.923 -6.068 6.007 1.00 1.00 C ATOM 209 C ALA A 14 3.758 -6.861 5.019 1.00 1.00 C ATOM 210 O ALA A 14 4.686 -6.392 4.394 1.00 1.00 O ATOM 211 CB ALA A 14 3.285 -6.447 7.447 1.00 1.00 C ATOM 0 H ALA A 14 0.939 -6.441 6.630 1.00 1.00 H new ATOM 0 HA ALA A 14 3.114 -5.004 5.867 1.00 1.00 H new ATOM 0 HB1 ALA A 14 4.334 -6.216 7.631 1.00 1.00 H new ATOM 0 HB2 ALA A 14 2.662 -5.882 8.140 1.00 1.00 H new ATOM 0 HB3 ALA A 14 3.117 -7.514 7.596 1.00 1.00 H new ATOM 217 N PHE A 15 3.316 -8.084 4.939 1.00 1.00 N ATOM 218 CA PHE A 15 3.930 -9.123 4.060 1.00 1.00 C ATOM 219 C PHE A 15 4.163 -8.541 2.663 1.00 1.00 C ATOM 220 O PHE A 15 5.246 -8.573 2.110 1.00 1.00 O ATOM 221 CB PHE A 15 2.986 -10.350 3.930 1.00 1.00 C ATOM 222 CG PHE A 15 2.286 -10.774 5.243 1.00 1.00 C ATOM 223 CD1 PHE A 15 2.706 -10.377 6.505 1.00 1.00 C ATOM 224 CD2 PHE A 15 1.178 -11.599 5.149 1.00 1.00 C ATOM 225 CE1 PHE A 15 2.032 -10.800 7.634 1.00 1.00 C ATOM 226 CE2 PHE A 15 0.502 -12.022 6.276 1.00 1.00 C ATOM 227 CZ PHE A 15 0.929 -11.622 7.522 1.00 1.00 C ATOM 0 H PHE A 15 2.515 -8.422 5.473 1.00 1.00 H new ATOM 0 HA PHE A 15 4.875 -9.435 4.504 1.00 1.00 H new ATOM 0 HB2 PHE A 15 2.223 -10.126 3.184 1.00 1.00 H new ATOM 0 HB3 PHE A 15 3.562 -11.195 3.553 1.00 1.00 H new ATOM 0 HD1 PHE A 15 3.567 -9.732 6.605 1.00 1.00 H new ATOM 0 HD2 PHE A 15 0.836 -11.918 4.175 1.00 1.00 H new ATOM 0 HE1 PHE A 15 2.370 -10.486 8.610 1.00 1.00 H new ATOM 0 HE2 PHE A 15 -0.360 -12.665 6.180 1.00 1.00 H new ATOM 0 HZ PHE A 15 0.404 -11.950 8.407 1.00 1.00 H new ATOM 237 N GLN A 16 3.090 -7.991 2.159 1.00 1.00 N ATOM 238 CA GLN A 16 3.110 -7.376 0.787 1.00 1.00 C ATOM 239 C GLN A 16 3.575 -5.919 0.903 1.00 1.00 C ATOM 240 O GLN A 16 4.067 -5.304 -0.021 1.00 1.00 O ATOM 241 CB GLN A 16 1.680 -7.477 0.212 1.00 1.00 C ATOM 242 CG GLN A 16 1.126 -8.885 0.466 1.00 1.00 C ATOM 243 CD GLN A 16 0.658 -9.585 -0.810 1.00 1.00 C ATOM 244 OE1 GLN A 16 -0.444 -9.453 -1.308 1.00 1.00 O ATOM 245 NE2 GLN A 16 1.486 -10.370 -1.402 1.00 1.00 N ATOM 0 H GLN A 16 2.191 -7.938 2.638 1.00 1.00 H new ATOM 0 HA GLN A 16 3.800 -7.892 0.119 1.00 1.00 H new ATOM 0 HB2 GLN A 16 1.036 -6.731 0.678 1.00 1.00 H new ATOM 0 HB3 GLN A 16 1.691 -7.266 -0.857 1.00 1.00 H new ATOM 0 HG2 GLN A 16 1.896 -9.491 0.944 1.00 1.00 H new ATOM 0 HG3 GLN A 16 0.292 -8.820 1.164 1.00 1.00 H new ATOM 0 HE21 GLN A 16 2.421 -10.509 -1.018 1.00 1.00 H new ATOM 0 HE22 GLN A 16 1.208 -10.854 -2.256 1.00 1.00 H new ATOM 254 N CYS A 17 3.404 -5.403 2.072 1.00 1.00 N ATOM 255 CA CYS A 17 3.811 -3.988 2.361 1.00 1.00 C ATOM 256 C CYS A 17 5.353 -3.955 2.393 1.00 1.00 C ATOM 257 O CYS A 17 6.001 -2.922 2.398 1.00 1.00 O ATOM 258 CB CYS A 17 3.271 -3.575 3.705 1.00 1.00 C ATOM 259 SG CYS A 17 3.114 -1.805 4.034 1.00 1.00 S ATOM 0 H CYS A 17 2.993 -5.898 2.864 1.00 1.00 H new ATOM 0 HA CYS A 17 3.422 -3.307 1.604 1.00 1.00 H new ATOM 0 HB2 CYS A 17 2.287 -4.028 3.826 1.00 1.00 H new ATOM 0 HB3 CYS A 17 3.915 -4.004 4.472 1.00 1.00 H new ATOM 264 N LYS A 18 5.877 -5.142 2.439 1.00 1.00 N ATOM 265 CA LYS A 18 7.338 -5.350 2.463 1.00 1.00 C ATOM 266 C LYS A 18 7.734 -5.932 1.093 1.00 1.00 C ATOM 267 O LYS A 18 8.627 -5.412 0.457 1.00 1.00 O ATOM 268 CB LYS A 18 7.681 -6.347 3.598 1.00 1.00 C ATOM 269 CG LYS A 18 9.176 -6.275 3.998 1.00 1.00 C ATOM 270 CD LYS A 18 9.392 -4.996 4.842 1.00 1.00 C ATOM 271 CE LYS A 18 10.823 -4.977 5.402 1.00 1.00 C ATOM 272 NZ LYS A 18 10.990 -3.806 6.324 1.00 1.00 N ATOM 0 H LYS A 18 5.331 -6.003 2.462 1.00 1.00 H new ATOM 0 HA LYS A 18 7.878 -4.421 2.646 1.00 1.00 H new ATOM 0 HB2 LYS A 18 7.061 -6.133 4.469 1.00 1.00 H new ATOM 0 HB3 LYS A 18 7.440 -7.360 3.277 1.00 1.00 H new ATOM 0 HG2 LYS A 18 9.459 -7.159 4.569 1.00 1.00 H new ATOM 0 HG3 LYS A 18 9.806 -6.254 3.109 1.00 1.00 H new ATOM 0 HD2 LYS A 18 9.220 -4.111 4.229 1.00 1.00 H new ATOM 0 HD3 LYS A 18 8.671 -4.963 5.659 1.00 1.00 H new ATOM 0 HE2 LYS A 18 11.027 -5.905 5.936 1.00 1.00 H new ATOM 0 HE3 LYS A 18 11.542 -4.915 4.586 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 11.959 -3.796 6.701 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 10.813 -2.925 5.801 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 10.314 -3.884 7.110 1.00 1.00 H new ATOM 286 N HIS A 19 7.072 -6.983 0.667 1.00 1.00 N ATOM 287 CA HIS A 19 7.410 -7.607 -0.660 1.00 1.00 C ATOM 288 C HIS A 19 6.345 -7.422 -1.767 1.00 1.00 C ATOM 289 O HIS A 19 6.214 -8.261 -2.633 1.00 1.00 O ATOM 290 CB HIS A 19 7.645 -9.118 -0.421 1.00 1.00 C ATOM 291 CG HIS A 19 8.806 -9.334 0.538 1.00 1.00 C ATOM 292 ND1 HIS A 19 10.030 -9.433 0.118 1.00 1.00 N ATOM 293 CD2 HIS A 19 8.752 -9.445 1.903 1.00 1.00 C ATOM 294 CE1 HIS A 19 10.666 -9.600 1.245 1.00 1.00 C ATOM 295 NE2 HIS A 19 9.966 -9.616 2.351 1.00 1.00 N ATOM 0 H HIS A 19 6.314 -7.437 1.177 1.00 1.00 H new ATOM 0 HA HIS A 19 8.296 -7.093 -1.033 1.00 1.00 H new ATOM 0 HB2 HIS A 19 6.741 -9.572 -0.015 1.00 1.00 H new ATOM 0 HB3 HIS A 19 7.852 -9.614 -1.369 1.00 1.00 H new ATOM 0 HD2 HIS A 19 7.857 -9.399 2.506 1.00 1.00 H new ATOM 0 HE1 HIS A 19 11.739 -9.722 1.265 1.00 1.00 H new ATOM 0 HE2 HIS A 19 10.286 -9.732 3.313 1.00 1.00 H new ATOM 303 N SER A 20 5.583 -6.365 -1.763 1.00 1.00 N ATOM 304 CA SER A 20 4.544 -6.167 -2.847 1.00 1.00 C ATOM 305 C SER A 20 4.297 -4.691 -3.131 1.00 1.00 C ATOM 306 O SER A 20 3.281 -4.133 -2.742 1.00 1.00 O ATOM 307 CB SER A 20 3.234 -6.774 -2.449 1.00 1.00 C ATOM 308 OG SER A 20 3.489 -8.136 -2.123 1.00 1.00 O ATOM 0 H SER A 20 5.624 -5.624 -1.064 1.00 1.00 H new ATOM 0 HA SER A 20 4.938 -6.653 -3.740 1.00 1.00 H new ATOM 0 HB2 SER A 20 2.808 -6.246 -1.596 1.00 1.00 H new ATOM 0 HB3 SER A 20 2.512 -6.701 -3.262 1.00 1.00 H new ATOM 0 HG SER A 20 2.964 -8.717 -2.712 1.00 1.00 H new ATOM 314 N MET A 21 5.203 -4.065 -3.832 1.00 1.00 N ATOM 315 CA MET A 21 4.985 -2.612 -4.120 1.00 1.00 C ATOM 316 C MET A 21 3.659 -2.470 -4.855 1.00 1.00 C ATOM 317 O MET A 21 3.041 -1.431 -4.802 1.00 1.00 O ATOM 318 CB MET A 21 6.129 -2.063 -5.006 1.00 1.00 C ATOM 319 CG MET A 21 7.430 -1.963 -4.189 1.00 1.00 C ATOM 320 SD MET A 21 8.335 -0.407 -4.370 1.00 1.00 S ATOM 321 CE MET A 21 7.185 0.624 -3.421 1.00 1.00 C ATOM 0 H MET A 21 6.058 -4.476 -4.208 1.00 1.00 H new ATOM 0 HA MET A 21 4.970 -2.047 -3.188 1.00 1.00 H new ATOM 0 HB2 MET A 21 6.279 -2.717 -5.865 1.00 1.00 H new ATOM 0 HB3 MET A 21 5.859 -1.081 -5.395 1.00 1.00 H new ATOM 0 HG2 MET A 21 7.190 -2.105 -3.135 1.00 1.00 H new ATOM 0 HG3 MET A 21 8.087 -2.783 -4.480 1.00 1.00 H new ATOM 0 HE1 MET A 21 7.610 1.620 -3.293 1.00 1.00 H new ATOM 0 HE2 MET A 21 6.238 0.700 -3.956 1.00 1.00 H new ATOM 0 HE3 MET A 21 7.015 0.174 -2.443 1.00 1.00 H new HETATM 331 N DNP A 22 3.224 -3.523 -5.502 1.00 1.00 N HETATM 332 CA DNP A 22 1.927 -3.408 -6.233 1.00 1.00 C HETATM 333 CB DNP A 22 1.565 -4.732 -6.905 1.00 1.00 C HETATM 334 NG DNP A 22 1.547 -5.821 -5.872 1.00 1.00 N HETATM 335 C DNP A 22 0.762 -3.026 -5.336 1.00 1.00 C HETATM 336 O DNP A 22 -0.330 -2.924 -5.853 1.00 1.00 O HETATM 0 HG3 DNP A 22 2.005 -6.652 -6.246 1.00 1.00 H new HETATM 0 HG2 DNP A 22 2.042 -5.507 -5.037 1.00 1.00 H new HETATM 0 HG1 DNP A 22 0.582 -6.045 -5.630 1.00 1.00 H new HETATM 0 HB3 DNP A 22 0.590 -4.655 -7.386 1.00 1.00 H new HETATM 0 HB2 DNP A 22 2.288 -4.967 -7.686 1.00 1.00 H new HETATM 0 HA DNP A 22 2.082 -2.616 -6.966 1.00 1.00 H new HETATM 0 H DNP A 22 3.734 -4.406 -5.504 1.00 1.00 H new ATOM 344 N TYR A 23 0.969 -2.870 -4.058 1.00 1.00 N ATOM 345 CA TYR A 23 -0.183 -2.464 -3.224 1.00 1.00 C ATOM 346 C TYR A 23 0.396 -1.268 -2.485 1.00 1.00 C ATOM 347 O TYR A 23 -0.055 -0.153 -2.641 1.00 1.00 O ATOM 348 CB TYR A 23 -0.579 -3.642 -2.270 1.00 1.00 C ATOM 349 CG TYR A 23 -0.807 -4.903 -3.114 1.00 1.00 C ATOM 350 CD1 TYR A 23 -1.684 -4.875 -4.175 1.00 1.00 C ATOM 351 CD2 TYR A 23 -0.141 -6.075 -2.838 1.00 1.00 C ATOM 352 CE1 TYR A 23 -1.889 -5.996 -4.947 1.00 1.00 C ATOM 353 CE2 TYR A 23 -0.340 -7.206 -3.610 1.00 1.00 C ATOM 354 CZ TYR A 23 -1.223 -7.170 -4.675 1.00 1.00 C ATOM 355 OH TYR A 23 -1.444 -8.283 -5.459 1.00 1.00 O ATOM 0 H TYR A 23 1.856 -3.002 -3.572 1.00 1.00 H new ATOM 0 HA TYR A 23 -1.100 -2.222 -3.761 1.00 1.00 H new ATOM 0 HB2 TYR A 23 0.209 -3.815 -1.537 1.00 1.00 H new ATOM 0 HB3 TYR A 23 -1.482 -3.391 -1.714 1.00 1.00 H new ATOM 0 HD1 TYR A 23 -2.217 -3.964 -4.404 1.00 1.00 H new ATOM 0 HD2 TYR A 23 0.547 -6.113 -2.007 1.00 1.00 H new ATOM 0 HE1 TYR A 23 -2.580 -5.954 -5.776 1.00 1.00 H new ATOM 0 HE2 TYR A 23 0.194 -8.117 -3.381 1.00 1.00 H new ATOM 0 HH TYR A 23 -0.633 -8.833 -5.482 1.00 1.00 H new ATOM 365 N ARG A 24 1.406 -1.508 -1.707 1.00 1.00 N ATOM 366 CA ARG A 24 2.058 -0.440 -0.940 1.00 1.00 C ATOM 367 C ARG A 24 2.429 0.841 -1.719 1.00 1.00 C ATOM 368 O ARG A 24 2.407 1.922 -1.172 1.00 1.00 O ATOM 369 CB ARG A 24 3.272 -1.073 -0.344 1.00 1.00 C ATOM 370 CG ARG A 24 3.846 -0.003 0.517 1.00 1.00 C ATOM 371 CD ARG A 24 4.650 -0.565 1.610 1.00 1.00 C ATOM 372 NE ARG A 24 6.105 -0.463 1.291 1.00 1.00 N ATOM 373 CZ ARG A 24 6.863 0.184 2.119 1.00 1.00 C ATOM 374 NH1 ARG A 24 7.119 -0.434 3.227 1.00 1.00 N ATOM 375 NH2 ARG A 24 7.294 1.368 1.802 1.00 1.00 N ATOM 0 H ARG A 24 1.814 -2.433 -1.572 1.00 1.00 H new ATOM 0 HA ARG A 24 1.346 -0.063 -0.206 1.00 1.00 H new ATOM 0 HB2 ARG A 24 3.016 -1.959 0.237 1.00 1.00 H new ATOM 0 HB3 ARG A 24 3.977 -1.388 -1.113 1.00 1.00 H new ATOM 0 HG2 ARG A 24 4.465 0.659 -0.088 1.00 1.00 H new ATOM 0 HG3 ARG A 24 3.041 0.604 0.931 1.00 1.00 H new ATOM 0 HD2 ARG A 24 4.436 -0.034 2.538 1.00 1.00 H new ATOM 0 HD3 ARG A 24 4.379 -1.608 1.770 1.00 1.00 H new ATOM 0 HE ARG A 24 6.490 -0.889 0.448 1.00 1.00 H new ATOM 0 HH11 ARG A 24 6.731 -1.362 3.395 1.00 1.00 H new ATOM 0 HH12 ARG A 24 7.709 0.007 3.933 1.00 1.00 H new ATOM 0 HH21 ARG A 24 7.035 1.782 0.906 1.00 1.00 H new ATOM 0 HH22 ARG A 24 7.891 1.883 2.449 1.00 1.00 H new ATOM 389 N LEU A 25 2.732 0.663 -2.972 1.00 1.00 N ATOM 390 CA LEU A 25 3.145 1.796 -3.852 1.00 1.00 C ATOM 391 C LEU A 25 2.197 2.941 -3.990 1.00 1.00 C ATOM 392 O LEU A 25 2.502 4.047 -3.608 1.00 1.00 O ATOM 393 CB LEU A 25 3.412 1.237 -5.248 1.00 1.00 C ATOM 394 CG LEU A 25 3.910 2.328 -6.263 1.00 1.00 C ATOM 395 CD1 LEU A 25 5.167 3.067 -5.738 1.00 1.00 C ATOM 396 CD2 LEU A 25 4.253 1.647 -7.602 1.00 1.00 C ATOM 0 H LEU A 25 2.711 -0.244 -3.438 1.00 1.00 H new ATOM 0 HA LEU A 25 4.019 2.220 -3.358 1.00 1.00 H new ATOM 0 HB2 LEU A 25 4.158 0.445 -5.179 1.00 1.00 H new ATOM 0 HB3 LEU A 25 2.499 0.782 -5.632 1.00 1.00 H new ATOM 0 HG LEU A 25 3.114 3.061 -6.392 1.00 1.00 H new ATOM 0 HD11 LEU A 25 5.481 3.814 -6.467 1.00 1.00 H new ATOM 0 HD12 LEU A 25 4.932 3.558 -4.794 1.00 1.00 H new ATOM 0 HD13 LEU A 25 5.973 2.349 -5.583 1.00 1.00 H new ATOM 0 HD21 LEU A 25 4.600 2.397 -8.313 1.00 1.00 H new ATOM 0 HD22 LEU A 25 5.037 0.907 -7.443 1.00 1.00 H new ATOM 0 HD23 LEU A 25 3.365 1.155 -7.998 1.00 1.00 H new ATOM 408 N SER A 26 1.081 2.641 -4.556 1.00 1.00 N ATOM 409 CA SER A 26 0.066 3.719 -4.741 1.00 1.00 C ATOM 410 C SER A 26 -1.306 3.162 -4.449 1.00 1.00 C ATOM 411 O SER A 26 -2.291 3.853 -4.632 1.00 1.00 O ATOM 412 CB SER A 26 0.156 4.243 -6.194 1.00 1.00 C ATOM 413 OG SER A 26 -0.710 5.379 -6.244 1.00 1.00 O ATOM 0 H SER A 26 0.818 1.717 -4.898 1.00 1.00 H new ATOM 0 HA SER A 26 0.254 4.547 -4.057 1.00 1.00 H new ATOM 0 HB2 SER A 26 1.179 4.518 -6.449 1.00 1.00 H new ATOM 0 HB3 SER A 26 -0.156 3.480 -6.907 1.00 1.00 H new ATOM 0 HG SER A 26 -0.696 5.761 -7.146 1.00 1.00 H new ATOM 419 N PHE A 27 -1.347 1.933 -3.991 1.00 1.00 N ATOM 420 CA PHE A 27 -2.706 1.369 -3.703 1.00 1.00 C ATOM 421 C PHE A 27 -3.025 1.497 -2.225 1.00 1.00 C ATOM 422 O PHE A 27 -4.146 1.804 -1.863 1.00 1.00 O ATOM 423 CB PHE A 27 -2.735 -0.094 -4.094 1.00 1.00 C ATOM 424 CG PHE A 27 -2.087 -0.274 -5.473 1.00 1.00 C ATOM 425 CD1 PHE A 27 -0.709 -0.224 -5.625 1.00 1.00 C ATOM 426 CD2 PHE A 27 -2.872 -0.488 -6.586 1.00 1.00 C ATOM 427 CE1 PHE A 27 -0.123 -0.382 -6.847 1.00 1.00 C ATOM 428 CE2 PHE A 27 -2.280 -0.647 -7.817 1.00 1.00 C ATOM 429 CZ PHE A 27 -0.912 -0.596 -7.937 1.00 1.00 C ATOM 0 H PHE A 27 -0.548 1.324 -3.812 1.00 1.00 H new ATOM 0 HA PHE A 27 -3.448 1.923 -4.277 1.00 1.00 H new ATOM 0 HB2 PHE A 27 -2.204 -0.689 -3.351 1.00 1.00 H new ATOM 0 HB3 PHE A 27 -3.763 -0.454 -4.115 1.00 1.00 H new ATOM 0 HD1 PHE A 27 -0.087 -0.057 -4.758 1.00 1.00 H new ATOM 0 HD2 PHE A 27 -3.947 -0.531 -6.492 1.00 1.00 H new ATOM 0 HE1 PHE A 27 0.951 -0.338 -6.949 1.00 1.00 H new ATOM 0 HE2 PHE A 27 -2.892 -0.812 -8.692 1.00 1.00 H new ATOM 0 HZ PHE A 27 -0.457 -0.727 -8.907 1.00 1.00 H new ATOM 439 N CYS A 28 -2.015 1.263 -1.428 1.00 1.00 N ATOM 440 CA CYS A 28 -2.155 1.346 0.051 1.00 1.00 C ATOM 441 C CYS A 28 -1.322 2.533 0.565 1.00 1.00 C ATOM 442 O CYS A 28 -0.670 2.475 1.594 1.00 1.00 O ATOM 443 CB CYS A 28 -1.641 0.045 0.648 1.00 1.00 C ATOM 444 SG CYS A 28 -1.543 -1.395 -0.451 1.00 1.00 S ATOM 0 H CYS A 28 -1.080 1.013 -1.750 1.00 1.00 H new ATOM 0 HA CYS A 28 -3.196 1.495 0.337 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -0.645 0.229 1.051 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -2.283 -0.216 1.490 1.00 1.00 H new ATOM 449 N ARG A 29 -1.403 3.572 -0.215 1.00 1.00 N ATOM 450 CA ARG A 29 -0.710 4.868 0.038 1.00 1.00 C ATOM 451 C ARG A 29 -0.505 5.181 1.521 1.00 1.00 C ATOM 452 O ARG A 29 0.591 5.282 2.029 1.00 1.00 O ATOM 453 CB ARG A 29 -1.578 5.894 -0.649 1.00 1.00 C ATOM 454 CG ARG A 29 -1.160 5.911 -2.141 1.00 1.00 C ATOM 455 CD ARG A 29 -2.264 6.499 -3.008 1.00 1.00 C ATOM 456 NE ARG A 29 -1.663 6.960 -4.302 1.00 1.00 N ATOM 457 CZ ARG A 29 -1.732 8.195 -4.690 1.00 1.00 C ATOM 458 NH1 ARG A 29 -2.842 8.552 -5.263 1.00 1.00 N ATOM 459 NH2 ARG A 29 -0.708 8.966 -4.481 1.00 1.00 N ATOM 0 H ARG A 29 -1.957 3.574 -1.071 1.00 1.00 H new ATOM 0 HA ARG A 29 0.309 4.851 -0.350 1.00 1.00 H new ATOM 0 HB2 ARG A 29 -2.633 5.638 -0.546 1.00 1.00 H new ATOM 0 HB3 ARG A 29 -1.443 6.878 -0.199 1.00 1.00 H new ATOM 0 HG2 ARG A 29 -0.248 6.496 -2.261 1.00 1.00 H new ATOM 0 HG3 ARG A 29 -0.934 4.897 -2.471 1.00 1.00 H new ATOM 0 HD2 ARG A 29 -3.036 5.753 -3.194 1.00 1.00 H new ATOM 0 HD3 ARG A 29 -2.744 7.333 -2.496 1.00 1.00 H new ATOM 0 HE ARG A 29 -1.185 6.281 -4.895 1.00 1.00 H new ATOM 0 HH11 ARG A 29 -3.594 7.874 -5.384 1.00 1.00 H new ATOM 0 HH12 ARG A 29 -2.961 9.510 -5.592 1.00 1.00 H new ATOM 0 HH21 ARG A 29 0.124 8.596 -4.022 1.00 1.00 H new ATOM 0 HH22 ARG A 29 -0.736 9.942 -4.776 1.00 1.00 H new ATOM 473 N LYS A 30 -1.604 5.329 2.194 1.00 1.00 N ATOM 474 CA LYS A 30 -1.520 5.637 3.654 1.00 1.00 C ATOM 475 C LYS A 30 -1.617 4.294 4.361 1.00 1.00 C ATOM 476 O LYS A 30 -0.884 4.039 5.292 1.00 1.00 O ATOM 477 CB LYS A 30 -2.666 6.608 3.970 1.00 1.00 C ATOM 478 CG LYS A 30 -2.375 7.859 3.079 1.00 1.00 C ATOM 479 CD LYS A 30 -2.406 9.162 3.895 1.00 1.00 C ATOM 480 CE LYS A 30 -1.769 10.275 3.040 1.00 1.00 C ATOM 481 NZ LYS A 30 -0.307 10.036 2.854 1.00 1.00 N ATOM 0 H LYS A 30 -2.546 5.253 1.811 1.00 1.00 H new ATOM 0 HA LYS A 30 -0.600 6.122 3.979 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -3.635 6.169 3.733 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -2.684 6.870 5.028 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -1.399 7.749 2.606 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -3.112 7.914 2.278 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -3.431 9.423 4.158 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -1.859 9.039 4.830 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -2.261 10.318 2.068 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -1.925 11.241 3.520 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 0.200 10.943 2.889 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 0.042 9.415 3.611 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -0.144 9.583 1.932 1.00 1.00 H new ATOM 495 N THR A 31 -2.522 3.484 3.886 1.00 1.00 N ATOM 496 CA THR A 31 -2.761 2.106 4.433 1.00 1.00 C ATOM 497 C THR A 31 -1.454 1.399 4.847 1.00 1.00 C ATOM 498 O THR A 31 -1.436 0.552 5.734 1.00 1.00 O ATOM 499 CB THR A 31 -3.485 1.297 3.350 1.00 1.00 C ATOM 500 OG1 THR A 31 -4.853 1.643 3.456 1.00 1.00 O ATOM 501 CG2 THR A 31 -3.572 -0.150 3.629 1.00 1.00 C ATOM 0 H THR A 31 -3.134 3.727 3.107 1.00 1.00 H new ATOM 0 HA THR A 31 -3.364 2.183 5.338 1.00 1.00 H new ATOM 0 HB THR A 31 -2.954 1.497 2.419 1.00 1.00 H new ATOM 0 HG1 THR A 31 -5.368 1.153 2.781 1.00 1.00 H new ATOM 0 HG21 THR A 31 -4.098 -0.647 2.814 1.00 1.00 H new ATOM 0 HG22 THR A 31 -2.568 -0.564 3.718 1.00 1.00 H new ATOM 0 HG23 THR A 31 -4.114 -0.309 4.561 1.00 1.00 H new ATOM 509 N CYS A 32 -0.397 1.770 4.162 1.00 1.00 N ATOM 510 CA CYS A 32 0.948 1.190 4.433 1.00 1.00 C ATOM 511 C CYS A 32 1.834 2.301 4.968 1.00 1.00 C ATOM 512 O CYS A 32 2.522 2.128 5.956 1.00 1.00 O ATOM 513 CB CYS A 32 1.528 0.621 3.135 1.00 1.00 C ATOM 514 SG CYS A 32 1.490 -1.185 2.996 1.00 1.00 S ATOM 0 H CYS A 32 -0.416 2.463 3.414 1.00 1.00 H new ATOM 0 HA CYS A 32 0.884 0.383 5.163 1.00 1.00 H new ATOM 0 HB2 CYS A 32 0.979 1.045 2.294 1.00 1.00 H new ATOM 0 HB3 CYS A 32 2.562 0.954 3.041 1.00 1.00 H new ATOM 519 N GLY A 33 1.798 3.410 4.285 1.00 1.00 N ATOM 520 CA GLY A 33 2.620 4.578 4.714 1.00 1.00 C ATOM 521 C GLY A 33 3.678 4.917 3.691 1.00 1.00 C ATOM 522 O GLY A 33 4.846 5.018 4.019 1.00 1.00 O ATOM 0 H GLY A 33 1.235 3.560 3.448 1.00 1.00 H new ATOM 0 HA2 GLY A 33 1.973 5.442 4.870 1.00 1.00 H new ATOM 0 HA3 GLY A 33 3.095 4.358 5.670 1.00 1.00 H new ATOM 526 N THR A 34 3.243 5.071 2.474 1.00 1.00 N ATOM 527 CA THR A 34 4.184 5.420 1.374 1.00 1.00 C ATOM 528 C THR A 34 4.220 6.924 1.129 1.00 1.00 C ATOM 529 O THR A 34 5.288 7.474 0.956 1.00 1.00 O ATOM 530 CB THR A 34 3.755 4.706 0.077 1.00 1.00 C ATOM 531 OG1 THR A 34 2.410 4.282 0.272 1.00 1.00 O ATOM 532 CG2 THR A 34 4.590 3.439 -0.082 1.00 1.00 C ATOM 0 H THR A 34 2.268 4.969 2.191 1.00 1.00 H new ATOM 0 HA THR A 34 5.181 5.095 1.670 1.00 1.00 H new ATOM 0 HB THR A 34 3.873 5.362 -0.785 1.00 1.00 H new ATOM 0 HG1 THR A 34 2.262 3.435 -0.199 1.00 1.00 H new ATOM 0 HG21 THR A 34 4.297 2.923 -0.996 1.00 1.00 H new ATOM 0 HG22 THR A 34 5.646 3.704 -0.137 1.00 1.00 H new ATOM 0 HG23 THR A 34 4.424 2.784 0.773 1.00 1.00 H new ATOM 540 N CYS A 35 3.073 7.542 1.110 1.00 1.00 N ATOM 541 CA CYS A 35 2.961 9.001 0.885 1.00 1.00 C ATOM 542 C CYS A 35 2.216 9.649 2.074 1.00 1.00 C ATOM 543 O CYS A 35 1.937 8.917 3.012 1.00 1.00 O ATOM 544 CB CYS A 35 2.215 9.132 -0.396 1.00 1.00 C ATOM 545 SG CYS A 35 0.726 8.108 -0.481 1.00 1.00 S ATOM 546 OXT CYS A 35 1.938 10.841 2.005 1.00 1.00 O ATOM 0 H CYS A 35 2.178 7.073 1.247 1.00 1.00 H new ATOM 0 HA CYS A 35 3.924 9.508 0.821 1.00 1.00 H new ATOM 0 HB2 CYS A 35 1.935 10.176 -0.538 1.00 1.00 H new ATOM 0 HB3 CYS A 35 2.876 8.864 -1.220 1.00 1.00 H new TER 551 CYS A 35