USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 308 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 24 THR OG1 : rot -170:sc= -0.0195 USER MOD Set 1.2: A 27 ASN : amide:sc= -0.274 X(o=-0.29,f=0.069) USER MOD Set 2.1: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 23 ASN :FLIP amide:sc= -0.327 F(o=-2.8,f=-0.33) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.143 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -1.62 K(o=-1.6,f=-3.6!) USER MOD Single : A 20 LYS NZ :NH3+ -124:sc= -0.867 (180deg=-1.7) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN :FLIP amide:sc= -0.0221 F(o=-0.63,f=-0.022) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.0339 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 32:sc= 0.895 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.597 -25.808 13.814 1.00 0.00 N ATOM 2 CA GLY A 1 9.460 -26.660 13.519 1.00 0.00 C ATOM 3 C GLY A 1 8.197 -26.206 14.223 1.00 0.00 C ATOM 4 O GLY A 1 7.993 -26.501 15.401 1.00 0.00 O ATOM 0 H1 GLY A 1 11.435 -26.160 13.309 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.391 -24.836 13.507 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.781 -25.816 14.838 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.288 -26.671 12.443 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.690 -27.683 13.816 1.00 0.00 H new ATOM 8 N SER A 2 7.346 -25.484 13.500 1.00 0.00 N ATOM 9 CA SER A 2 6.098 -24.982 14.064 1.00 0.00 C ATOM 10 C SER A 2 4.967 -25.071 13.044 1.00 0.00 C ATOM 11 O SER A 2 5.171 -24.836 11.853 1.00 0.00 O ATOM 12 CB SER A 2 6.269 -23.535 14.529 1.00 0.00 C ATOM 13 OG SER A 2 5.160 -23.114 15.303 1.00 0.00 O ATOM 0 H SER A 2 7.498 -25.234 12.523 1.00 0.00 H new ATOM 0 HA SER A 2 5.840 -25.603 14.922 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.182 -23.444 15.117 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.381 -22.882 13.663 1.00 0.00 H new ATOM 0 HG SER A 2 5.294 -22.187 15.590 1.00 0.00 H new ATOM 19 N SER A 3 3.774 -25.412 13.521 1.00 0.00 N ATOM 20 CA SER A 3 2.610 -25.536 12.651 1.00 0.00 C ATOM 21 C SER A 3 1.678 -24.340 12.818 1.00 0.00 C ATOM 22 O SER A 3 1.037 -24.178 13.856 1.00 0.00 O ATOM 23 CB SER A 3 1.856 -26.832 12.955 1.00 0.00 C ATOM 24 OG SER A 3 2.454 -27.936 12.298 1.00 0.00 O ATOM 0 H SER A 3 3.588 -25.607 14.505 1.00 0.00 H new ATOM 0 HA SER A 3 2.959 -25.561 11.619 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.846 -27.007 14.031 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.818 -26.735 12.638 1.00 0.00 H new ATOM 0 HG SER A 3 1.955 -28.752 12.510 1.00 0.00 H new ATOM 30 N GLY A 4 1.608 -23.503 11.787 1.00 0.00 N ATOM 31 CA GLY A 4 0.752 -22.332 11.839 1.00 0.00 C ATOM 32 C GLY A 4 0.604 -21.662 10.487 1.00 0.00 C ATOM 33 O GLY A 4 1.037 -20.525 10.300 1.00 0.00 O ATOM 0 H GLY A 4 2.129 -23.615 10.917 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.232 -22.621 12.208 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.162 -21.617 12.552 1.00 0.00 H new ATOM 37 N SER A 5 -0.008 -22.369 9.542 1.00 0.00 N ATOM 38 CA SER A 5 -0.206 -21.838 8.199 1.00 0.00 C ATOM 39 C SER A 5 -0.498 -20.341 8.244 1.00 0.00 C ATOM 40 O SER A 5 -1.535 -19.914 8.752 1.00 0.00 O ATOM 41 CB SER A 5 -1.354 -22.571 7.502 1.00 0.00 C ATOM 42 OG SER A 5 -1.588 -22.041 6.209 1.00 0.00 O ATOM 0 H SER A 5 -0.375 -23.310 9.682 1.00 0.00 H new ATOM 0 HA SER A 5 0.713 -21.995 7.634 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.119 -23.633 7.426 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.260 -22.488 8.102 1.00 0.00 H new ATOM 0 HG SER A 5 -2.325 -22.528 5.784 1.00 0.00 H new ATOM 48 N SER A 6 0.425 -19.548 7.710 1.00 0.00 N ATOM 49 CA SER A 6 0.271 -18.098 7.692 1.00 0.00 C ATOM 50 C SER A 6 -0.550 -17.654 6.485 1.00 0.00 C ATOM 51 O SER A 6 -1.522 -16.911 6.620 1.00 0.00 O ATOM 52 CB SER A 6 1.641 -17.418 7.669 1.00 0.00 C ATOM 53 OG SER A 6 2.376 -17.790 6.516 1.00 0.00 O ATOM 0 H SER A 6 1.288 -19.885 7.284 1.00 0.00 H new ATOM 0 HA SER A 6 -0.258 -17.803 8.598 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.514 -16.336 7.689 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.200 -17.690 8.564 1.00 0.00 H new ATOM 0 HG SER A 6 3.247 -17.341 6.524 1.00 0.00 H new ATOM 59 N GLY A 7 -0.151 -18.115 5.304 1.00 0.00 N ATOM 60 CA GLY A 7 -0.859 -17.756 4.089 1.00 0.00 C ATOM 61 C GLY A 7 -0.137 -16.688 3.291 1.00 0.00 C ATOM 62 O GLY A 7 0.496 -15.798 3.860 1.00 0.00 O ATOM 0 H GLY A 7 0.650 -18.731 5.167 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.986 -18.644 3.470 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.857 -17.401 4.345 1.00 0.00 H new ATOM 66 N THR A 8 -0.230 -16.777 1.968 1.00 0.00 N ATOM 67 CA THR A 8 0.422 -15.813 1.090 1.00 0.00 C ATOM 68 C THR A 8 -0.417 -14.549 0.942 1.00 0.00 C ATOM 69 O THR A 8 -0.548 -14.003 -0.153 1.00 0.00 O ATOM 70 CB THR A 8 0.680 -16.410 -0.306 1.00 0.00 C ATOM 71 OG1 THR A 8 1.241 -17.722 -0.182 1.00 0.00 O ATOM 72 CG2 THR A 8 1.623 -15.524 -1.108 1.00 0.00 C ATOM 0 H THR A 8 -0.750 -17.507 1.481 1.00 0.00 H new ATOM 0 HA THR A 8 1.377 -15.560 1.551 1.00 0.00 H new ATOM 0 HB THR A 8 -0.273 -16.471 -0.832 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.400 -18.095 -1.074 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.790 -15.966 -2.090 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.181 -14.535 -1.226 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.574 -15.436 -0.583 1.00 0.00 H new ATOM 80 N GLY A 9 -0.983 -14.086 2.053 1.00 0.00 N ATOM 81 CA GLY A 9 -1.802 -12.888 2.025 1.00 0.00 C ATOM 82 C GLY A 9 -3.003 -13.028 1.111 1.00 0.00 C ATOM 83 O GLY A 9 -2.853 -13.205 -0.097 1.00 0.00 O ATOM 0 H GLY A 9 -0.889 -14.519 2.972 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.143 -12.661 3.035 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.195 -12.044 1.696 1.00 0.00 H new ATOM 87 N GLU A 10 -4.197 -12.951 1.690 1.00 0.00 N ATOM 88 CA GLU A 10 -5.428 -13.073 0.918 1.00 0.00 C ATOM 89 C GLU A 10 -6.051 -11.703 0.667 1.00 0.00 C ATOM 90 O GLU A 10 -7.264 -11.528 0.786 1.00 0.00 O ATOM 91 CB GLU A 10 -6.427 -13.973 1.649 1.00 0.00 C ATOM 92 CG GLU A 10 -6.297 -15.444 1.290 1.00 0.00 C ATOM 93 CD GLU A 10 -6.966 -16.353 2.303 1.00 0.00 C ATOM 94 OE1 GLU A 10 -7.838 -15.867 3.052 1.00 0.00 O ATOM 95 OE2 GLU A 10 -6.616 -17.551 2.345 1.00 0.00 O ATOM 0 H GLU A 10 -4.338 -12.805 2.690 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.180 -13.522 -0.044 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.289 -13.856 2.724 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.439 -13.640 1.419 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.737 -15.615 0.308 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.241 -15.704 1.216 1.00 0.00 H new ATOM 102 N LYS A 11 -5.212 -10.733 0.318 1.00 0.00 N ATOM 103 CA LYS A 11 -5.678 -9.378 0.049 1.00 0.00 C ATOM 104 C LYS A 11 -5.309 -8.947 -1.367 1.00 0.00 C ATOM 105 O LYS A 11 -4.326 -9.411 -1.947 1.00 0.00 O ATOM 106 CB LYS A 11 -5.079 -8.400 1.063 1.00 0.00 C ATOM 107 CG LYS A 11 -5.725 -8.477 2.436 1.00 0.00 C ATOM 108 CD LYS A 11 -7.208 -8.153 2.373 1.00 0.00 C ATOM 109 CE LYS A 11 -7.788 -7.928 3.761 1.00 0.00 C ATOM 110 NZ LYS A 11 -9.244 -7.621 3.711 1.00 0.00 N ATOM 0 H LYS A 11 -4.205 -10.861 0.215 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.764 -9.369 0.142 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.012 -8.599 1.161 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.180 -7.385 0.679 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.587 -9.476 2.848 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.228 -7.782 3.113 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.361 -7.262 1.764 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.739 -8.969 1.883 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.625 -8.817 4.371 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.260 -7.107 4.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.601 -7.474 4.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.398 -6.759 3.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.751 -8.415 3.271 1.00 0.00 H new ATOM 124 N PRO A 12 -6.113 -8.039 -1.939 1.00 0.00 N ATOM 125 CA PRO A 12 -5.890 -7.524 -3.293 1.00 0.00 C ATOM 126 C PRO A 12 -4.657 -6.631 -3.378 1.00 0.00 C ATOM 127 O PRO A 12 -4.030 -6.519 -4.432 1.00 0.00 O ATOM 128 CB PRO A 12 -7.157 -6.715 -3.579 1.00 0.00 C ATOM 129 CG PRO A 12 -7.663 -6.317 -2.235 1.00 0.00 C ATOM 130 CD PRO A 12 -7.302 -7.443 -1.306 1.00 0.00 C ATOM 0 HA PRO A 12 -5.710 -8.326 -4.009 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.939 -5.842 -4.194 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.893 -7.310 -4.119 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.209 -5.381 -1.909 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.741 -6.158 -2.255 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.084 -7.081 -0.301 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.114 -8.165 -1.215 1.00 0.00 H new ATOM 138 N PHE A 13 -4.314 -5.997 -2.262 1.00 0.00 N ATOM 139 CA PHE A 13 -3.155 -5.112 -2.210 1.00 0.00 C ATOM 140 C PHE A 13 -2.193 -5.540 -1.106 1.00 0.00 C ATOM 141 O PHE A 13 -2.607 -5.817 0.019 1.00 0.00 O ATOM 142 CB PHE A 13 -3.601 -3.666 -1.982 1.00 0.00 C ATOM 143 CG PHE A 13 -4.727 -3.238 -2.878 1.00 0.00 C ATOM 144 CD1 PHE A 13 -4.499 -2.963 -4.217 1.00 0.00 C ATOM 145 CD2 PHE A 13 -6.015 -3.110 -2.382 1.00 0.00 C ATOM 146 CE1 PHE A 13 -5.533 -2.568 -5.044 1.00 0.00 C ATOM 147 CE2 PHE A 13 -7.053 -2.716 -3.205 1.00 0.00 C ATOM 148 CZ PHE A 13 -6.812 -2.444 -4.537 1.00 0.00 C ATOM 0 H PHE A 13 -4.822 -6.079 -1.381 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.635 -5.178 -3.166 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.909 -3.549 -0.943 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.750 -3.003 -2.139 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.501 -3.059 -4.619 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.210 -3.321 -1.341 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.341 -2.356 -6.086 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.052 -2.621 -2.806 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.622 -2.135 -5.181 1.00 0.00 H new ATOM 158 N GLU A 14 -0.907 -5.592 -1.437 1.00 0.00 N ATOM 159 CA GLU A 14 0.114 -5.987 -0.474 1.00 0.00 C ATOM 160 C GLU A 14 1.347 -5.096 -0.592 1.00 0.00 C ATOM 161 O GLU A 14 1.707 -4.654 -1.684 1.00 0.00 O ATOM 162 CB GLU A 14 0.507 -7.451 -0.686 1.00 0.00 C ATOM 163 CG GLU A 14 1.468 -7.981 0.366 1.00 0.00 C ATOM 164 CD GLU A 14 1.420 -9.492 0.490 1.00 0.00 C ATOM 165 OE1 GLU A 14 0.954 -10.152 -0.462 1.00 0.00 O ATOM 166 OE2 GLU A 14 1.849 -10.014 1.541 1.00 0.00 O ATOM 0 H GLU A 14 -0.547 -5.366 -2.364 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.302 -5.871 0.527 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.394 -8.064 -0.685 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.964 -7.557 -1.670 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.483 -7.673 0.114 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.229 -7.533 1.330 1.00 0.00 H new ATOM 173 N CYS A 15 1.991 -4.835 0.541 1.00 0.00 N ATOM 174 CA CYS A 15 3.183 -3.996 0.567 1.00 0.00 C ATOM 175 C CYS A 15 4.314 -4.632 -0.236 1.00 0.00 C ATOM 176 O CYS A 15 4.187 -5.754 -0.726 1.00 0.00 O ATOM 177 CB CYS A 15 3.636 -3.762 2.010 1.00 0.00 C ATOM 178 SG CYS A 15 4.478 -2.169 2.277 1.00 0.00 S ATOM 0 H CYS A 15 1.707 -5.193 1.453 1.00 0.00 H new ATOM 0 HA CYS A 15 2.932 -3.038 0.112 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.767 -3.815 2.665 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.307 -4.569 2.304 1.00 0.00 H new ATOM 183 N SER A 16 5.421 -3.907 -0.366 1.00 0.00 N ATOM 184 CA SER A 16 6.573 -4.398 -1.112 1.00 0.00 C ATOM 185 C SER A 16 7.798 -4.508 -0.210 1.00 0.00 C ATOM 186 O SER A 16 8.726 -5.264 -0.495 1.00 0.00 O ATOM 187 CB SER A 16 6.876 -3.472 -2.292 1.00 0.00 C ATOM 188 OG SER A 16 7.537 -4.171 -3.332 1.00 0.00 O ATOM 0 H SER A 16 5.544 -2.978 0.036 1.00 0.00 H new ATOM 0 HA SER A 16 6.332 -5.391 -1.491 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.948 -3.044 -2.670 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.497 -2.641 -1.956 1.00 0.00 H new ATOM 0 HG SER A 16 7.718 -3.558 -4.075 1.00 0.00 H new ATOM 194 N GLU A 17 7.792 -3.748 0.881 1.00 0.00 N ATOM 195 CA GLU A 17 8.903 -3.759 1.826 1.00 0.00 C ATOM 196 C GLU A 17 8.648 -4.756 2.953 1.00 0.00 C ATOM 197 O GLU A 17 9.369 -5.744 3.098 1.00 0.00 O ATOM 198 CB GLU A 17 9.122 -2.361 2.406 1.00 0.00 C ATOM 199 CG GLU A 17 9.831 -1.411 1.454 1.00 0.00 C ATOM 200 CD GLU A 17 9.212 -1.404 0.070 1.00 0.00 C ATOM 201 OE1 GLU A 17 9.474 -2.350 -0.703 1.00 0.00 O ATOM 202 OE2 GLU A 17 8.466 -0.452 -0.241 1.00 0.00 O ATOM 0 H GLU A 17 7.031 -3.117 1.132 1.00 0.00 H new ATOM 0 HA GLU A 17 9.801 -4.066 1.289 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.157 -1.935 2.679 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.705 -2.445 3.323 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.803 -0.402 1.866 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.880 -1.695 1.377 1.00 0.00 H new ATOM 209 N CYS A 18 7.619 -4.488 3.750 1.00 0.00 N ATOM 210 CA CYS A 18 7.269 -5.358 4.866 1.00 0.00 C ATOM 211 C CYS A 18 6.341 -6.481 4.409 1.00 0.00 C ATOM 212 O CYS A 18 6.166 -7.478 5.110 1.00 0.00 O ATOM 213 CB CYS A 18 6.599 -4.550 5.979 1.00 0.00 C ATOM 214 SG CYS A 18 4.912 -3.991 5.581 1.00 0.00 S ATOM 0 H CYS A 18 7.013 -3.675 3.643 1.00 0.00 H new ATOM 0 HA CYS A 18 8.187 -5.802 5.251 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.565 -5.157 6.884 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.215 -3.679 6.202 1.00 0.00 H new ATOM 219 N GLN A 19 5.751 -6.311 3.230 1.00 0.00 N ATOM 220 CA GLN A 19 4.842 -7.310 2.681 1.00 0.00 C ATOM 221 C GLN A 19 3.624 -7.491 3.581 1.00 0.00 C ATOM 222 O GLN A 19 3.316 -8.603 4.011 1.00 0.00 O ATOM 223 CB GLN A 19 5.565 -8.647 2.505 1.00 0.00 C ATOM 224 CG GLN A 19 6.489 -8.685 1.299 1.00 0.00 C ATOM 225 CD GLN A 19 5.768 -8.381 0.001 1.00 0.00 C ATOM 226 OE1 GLN A 19 6.163 -7.487 -0.748 1.00 0.00 O ATOM 227 NE2 GLN A 19 4.704 -9.126 -0.273 1.00 0.00 N ATOM 0 H GLN A 19 5.886 -5.492 2.637 1.00 0.00 H new ATOM 0 HA GLN A 19 4.502 -6.959 1.707 1.00 0.00 H new ATOM 0 HB2 GLN A 19 6.145 -8.858 3.403 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.825 -9.441 2.410 1.00 0.00 H new ATOM 0 HG2 GLN A 19 7.294 -7.964 1.440 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.951 -9.670 1.231 1.00 0.00 H new ATOM 0 HE21 GLN A 19 4.412 -9.856 0.376 1.00 0.00 H new ATOM 0 HE22 GLN A 19 4.179 -8.968 -1.133 1.00 0.00 H new ATOM 236 N LYS A 20 2.934 -6.391 3.862 1.00 0.00 N ATOM 237 CA LYS A 20 1.749 -6.427 4.710 1.00 0.00 C ATOM 238 C LYS A 20 0.478 -6.469 3.868 1.00 0.00 C ATOM 239 O LYS A 20 0.445 -5.953 2.751 1.00 0.00 O ATOM 240 CB LYS A 20 1.720 -5.207 5.634 1.00 0.00 C ATOM 241 CG LYS A 20 0.603 -5.249 6.663 1.00 0.00 C ATOM 242 CD LYS A 20 1.079 -5.838 7.980 1.00 0.00 C ATOM 243 CE LYS A 20 1.455 -7.305 7.831 1.00 0.00 C ATOM 244 NZ LYS A 20 2.902 -7.478 7.524 1.00 0.00 N ATOM 0 H LYS A 20 3.175 -5.463 3.514 1.00 0.00 H new ATOM 0 HA LYS A 20 1.794 -7.333 5.315 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.676 -5.131 6.151 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.612 -4.306 5.029 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.223 -4.241 6.830 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.226 -5.842 6.277 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.940 -5.276 8.341 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.294 -5.737 8.730 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.213 -7.837 8.751 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.859 -7.754 7.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.008 -8.023 6.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.346 -6.545 7.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.364 -7.987 8.305 1.00 0.00 H new ATOM 258 N ALA A 21 -0.566 -7.086 4.411 1.00 0.00 N ATOM 259 CA ALA A 21 -1.840 -7.193 3.710 1.00 0.00 C ATOM 260 C ALA A 21 -2.745 -6.008 4.034 1.00 0.00 C ATOM 261 O ALA A 21 -2.817 -5.564 5.180 1.00 0.00 O ATOM 262 CB ALA A 21 -2.531 -8.500 4.067 1.00 0.00 C ATOM 0 H ALA A 21 -0.555 -7.519 5.334 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.639 -7.182 2.639 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.481 -8.566 3.536 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.896 -9.338 3.780 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.712 -8.534 5.141 1.00 0.00 H new ATOM 268 N PHE A 22 -3.434 -5.501 3.017 1.00 0.00 N ATOM 269 CA PHE A 22 -4.333 -4.367 3.193 1.00 0.00 C ATOM 270 C PHE A 22 -5.668 -4.618 2.497 1.00 0.00 C ATOM 271 O PHE A 22 -5.850 -5.635 1.830 1.00 0.00 O ATOM 272 CB PHE A 22 -3.691 -3.090 2.645 1.00 0.00 C ATOM 273 CG PHE A 22 -2.656 -2.500 3.559 1.00 0.00 C ATOM 274 CD1 PHE A 22 -3.019 -1.600 4.549 1.00 0.00 C ATOM 275 CD2 PHE A 22 -1.320 -2.843 3.428 1.00 0.00 C ATOM 276 CE1 PHE A 22 -2.069 -1.055 5.392 1.00 0.00 C ATOM 277 CE2 PHE A 22 -0.366 -2.302 4.268 1.00 0.00 C ATOM 278 CZ PHE A 22 -0.740 -1.406 5.251 1.00 0.00 C ATOM 0 H PHE A 22 -3.387 -5.858 2.063 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.517 -4.244 4.260 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.231 -3.309 1.681 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.470 -2.349 2.465 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.056 -1.321 4.663 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.021 -3.541 2.660 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.365 -0.356 6.160 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.672 -2.579 4.156 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.005 -0.981 5.908 1.00 0.00 H new ATOM 288 N ASN A 23 -6.598 -3.682 2.659 1.00 0.00 N ATOM 289 CA ASN A 23 -7.916 -3.801 2.048 1.00 0.00 C ATOM 290 C ASN A 23 -8.038 -2.887 0.832 1.00 0.00 C ATOM 291 O ASN A 23 -8.466 -3.314 -0.240 1.00 0.00 O ATOM 292 CB ASN A 23 -9.006 -3.461 3.066 1.00 0.00 C ATOM 293 CG ASN A 23 -10.396 -3.794 2.559 1.00 0.00 C ATOM 294 OD1 ASN A 23 -10.847 -3.062 1.546 1.00 0.00 O flip ATOM 295 ND2 ASN A 23 -11.056 -4.698 3.071 1.00 0.00 N flip ATOM 0 H ASN A 23 -6.463 -2.833 3.208 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.044 -4.832 1.719 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.819 -4.007 3.990 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.955 -2.399 3.308 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -10.670 -5.235 3.848 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.989 -4.910 2.719 1.00 0.00 H new ATOM 302 N THR A 24 -7.656 -1.625 1.007 1.00 0.00 N ATOM 303 CA THR A 24 -7.722 -0.650 -0.074 1.00 0.00 C ATOM 304 C THR A 24 -6.328 -0.202 -0.496 1.00 0.00 C ATOM 305 O THR A 24 -5.406 -0.154 0.319 1.00 0.00 O ATOM 306 CB THR A 24 -8.544 0.587 0.335 1.00 0.00 C ATOM 307 OG1 THR A 24 -8.059 1.109 1.577 1.00 0.00 O ATOM 308 CG2 THR A 24 -10.019 0.237 0.468 1.00 0.00 C ATOM 0 H THR A 24 -7.298 -1.255 1.887 1.00 0.00 H new ATOM 0 HA THR A 24 -8.212 -1.142 -0.914 1.00 0.00 H new ATOM 0 HB THR A 24 -8.434 1.342 -0.444 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.679 1.792 1.909 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.579 1.126 0.758 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.393 -0.132 -0.487 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.143 -0.534 1.229 1.00 0.00 H new ATOM 316 N LYS A 25 -6.179 0.126 -1.775 1.00 0.00 N ATOM 317 CA LYS A 25 -4.896 0.572 -2.307 1.00 0.00 C ATOM 318 C LYS A 25 -4.494 1.913 -1.702 1.00 0.00 C ATOM 319 O LYS A 25 -3.378 2.072 -1.207 1.00 0.00 O ATOM 320 CB LYS A 25 -4.965 0.688 -3.831 1.00 0.00 C ATOM 321 CG LYS A 25 -3.750 1.360 -4.446 1.00 0.00 C ATOM 322 CD LYS A 25 -3.537 0.920 -5.884 1.00 0.00 C ATOM 323 CE LYS A 25 -2.647 -0.311 -5.965 1.00 0.00 C ATOM 324 NZ LYS A 25 -2.530 -0.821 -7.359 1.00 0.00 N ATOM 0 H LYS A 25 -6.931 0.091 -2.463 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.142 -0.168 -2.039 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.073 -0.309 -4.258 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.858 1.251 -4.104 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.875 2.442 -4.411 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.864 1.122 -3.857 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.500 0.705 -6.346 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.086 1.734 -6.452 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.656 -0.068 -5.583 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.052 -1.095 -5.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.916 -1.660 -7.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.473 -1.077 -7.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.120 -0.083 -7.966 1.00 0.00 H new ATOM 338 N SER A 26 -5.410 2.875 -1.744 1.00 0.00 N ATOM 339 CA SER A 26 -5.150 4.204 -1.203 1.00 0.00 C ATOM 340 C SER A 26 -4.468 4.111 0.159 1.00 0.00 C ATOM 341 O SER A 26 -3.496 4.816 0.428 1.00 0.00 O ATOM 342 CB SER A 26 -6.455 4.993 -1.079 1.00 0.00 C ATOM 343 OG SER A 26 -7.155 5.016 -2.311 1.00 0.00 O ATOM 0 H SER A 26 -6.340 2.759 -2.147 1.00 0.00 H new ATOM 0 HA SER A 26 -4.483 4.725 -1.890 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.083 4.545 -0.309 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.238 6.013 -0.761 1.00 0.00 H new ATOM 0 HG SER A 26 -7.986 5.525 -2.206 1.00 0.00 H new ATOM 349 N ASN A 27 -4.985 3.235 1.015 1.00 0.00 N ATOM 350 CA ASN A 27 -4.428 3.049 2.349 1.00 0.00 C ATOM 351 C ASN A 27 -3.006 2.500 2.274 1.00 0.00 C ATOM 352 O ASN A 27 -2.120 2.938 3.009 1.00 0.00 O ATOM 353 CB ASN A 27 -5.310 2.102 3.166 1.00 0.00 C ATOM 354 CG ASN A 27 -6.446 2.826 3.862 1.00 0.00 C ATOM 355 OD1 ASN A 27 -6.608 2.726 5.078 1.00 0.00 O ATOM 356 ND2 ASN A 27 -7.239 3.561 3.091 1.00 0.00 N ATOM 0 H ASN A 27 -5.789 2.643 0.808 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.397 4.021 2.841 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.720 1.335 2.509 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.698 1.591 3.910 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.020 4.072 3.503 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.067 3.615 2.087 1.00 0.00 H new ATOM 363 N LEU A 28 -2.796 1.540 1.380 1.00 0.00 N ATOM 364 CA LEU A 28 -1.482 0.931 1.206 1.00 0.00 C ATOM 365 C LEU A 28 -0.451 1.972 0.782 1.00 0.00 C ATOM 366 O LEU A 28 0.573 2.151 1.443 1.00 0.00 O ATOM 367 CB LEU A 28 -1.551 -0.189 0.167 1.00 0.00 C ATOM 368 CG LEU A 28 -0.208 -0.736 -0.320 1.00 0.00 C ATOM 369 CD1 LEU A 28 0.530 -1.427 0.816 1.00 0.00 C ATOM 370 CD2 LEU A 28 -0.413 -1.692 -1.486 1.00 0.00 C ATOM 0 H LEU A 28 -3.519 1.167 0.765 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.174 0.511 2.163 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.125 -1.014 0.589 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.106 0.177 -0.697 1.00 0.00 H new ATOM 0 HG LEU A 28 0.400 0.100 -0.665 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.483 -1.810 0.451 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.710 -0.714 1.620 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.073 -2.254 1.192 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.553 -2.071 -1.820 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.040 -2.525 -1.168 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.899 -1.165 -2.307 1.00 0.00 H new ATOM 382 N ILE A 29 -0.729 2.656 -0.323 1.00 0.00 N ATOM 383 CA ILE A 29 0.173 3.681 -0.833 1.00 0.00 C ATOM 384 C ILE A 29 0.782 4.493 0.305 1.00 0.00 C ATOM 385 O ILE A 29 2.002 4.611 0.415 1.00 0.00 O ATOM 386 CB ILE A 29 -0.550 4.636 -1.801 1.00 0.00 C ATOM 387 CG1 ILE A 29 -1.109 3.859 -2.995 1.00 0.00 C ATOM 388 CG2 ILE A 29 0.396 5.731 -2.270 1.00 0.00 C ATOM 389 CD1 ILE A 29 -2.081 4.659 -3.834 1.00 0.00 C ATOM 0 H ILE A 29 -1.571 2.519 -0.882 1.00 0.00 H new ATOM 0 HA ILE A 29 0.967 3.163 -1.372 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.382 5.103 -1.274 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.282 3.532 -3.625 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.608 2.961 -2.632 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.130 6.398 -2.953 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.750 6.299 -1.410 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.246 5.282 -2.783 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -2.437 4.046 -4.662 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.927 4.964 -3.219 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.580 5.544 -4.227 1.00 0.00 H new ATOM 401 N VAL A 30 -0.078 5.052 1.152 1.00 0.00 N ATOM 402 CA VAL A 30 0.375 5.851 2.284 1.00 0.00 C ATOM 403 C VAL A 30 1.251 5.029 3.222 1.00 0.00 C ATOM 404 O VAL A 30 2.171 5.554 3.849 1.00 0.00 O ATOM 405 CB VAL A 30 -0.815 6.423 3.078 1.00 0.00 C ATOM 406 CG1 VAL A 30 -0.325 7.177 4.305 1.00 0.00 C ATOM 407 CG2 VAL A 30 -1.664 7.322 2.193 1.00 0.00 C ATOM 0 H VAL A 30 -1.091 4.966 1.075 1.00 0.00 H new ATOM 0 HA VAL A 30 0.960 6.675 1.876 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.437 5.593 3.415 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.179 7.574 4.853 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.236 6.499 4.948 1.00 0.00 H new ATOM 0 HG13 VAL A 30 0.320 7.999 3.994 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.500 7.717 2.771 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.056 8.148 1.823 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.046 6.747 1.350 1.00 0.00 H new ATOM 417 N HIS A 31 0.958 3.735 3.314 1.00 0.00 N ATOM 418 CA HIS A 31 1.720 2.838 4.176 1.00 0.00 C ATOM 419 C HIS A 31 3.030 2.428 3.510 1.00 0.00 C ATOM 420 O HIS A 31 3.955 1.963 4.175 1.00 0.00 O ATOM 421 CB HIS A 31 0.895 1.596 4.512 1.00 0.00 C ATOM 422 CG HIS A 31 1.712 0.460 5.044 1.00 0.00 C ATOM 423 ND1 HIS A 31 2.028 0.319 6.379 1.00 0.00 N ATOM 424 CD2 HIS A 31 2.279 -0.595 4.412 1.00 0.00 C ATOM 425 CE1 HIS A 31 2.754 -0.772 6.545 1.00 0.00 C ATOM 426 NE2 HIS A 31 2.920 -1.345 5.366 1.00 0.00 N ATOM 0 H HIS A 31 0.199 3.285 2.803 1.00 0.00 H new ATOM 0 HA HIS A 31 1.952 3.371 5.098 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.136 1.862 5.247 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.369 1.266 3.616 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.745 0.958 7.122 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.235 -0.807 3.354 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.145 -1.134 7.484 1.00 0.00 H new ATOM 434 N GLN A 32 3.100 2.603 2.194 1.00 0.00 N ATOM 435 CA GLN A 32 4.296 2.249 1.439 1.00 0.00 C ATOM 436 C GLN A 32 5.293 3.403 1.426 1.00 0.00 C ATOM 437 O GLN A 32 6.498 3.197 1.573 1.00 0.00 O ATOM 438 CB GLN A 32 3.925 1.864 0.006 1.00 0.00 C ATOM 439 CG GLN A 32 3.496 0.413 -0.143 1.00 0.00 C ATOM 440 CD GLN A 32 3.812 -0.152 -1.513 1.00 0.00 C ATOM 441 OE1 GLN A 32 2.776 -0.550 -2.243 1.00 0.00 O flip ATOM 442 NE2 GLN A 32 4.974 -0.230 -1.913 1.00 0.00 N flip ATOM 0 H GLN A 32 2.343 2.988 1.629 1.00 0.00 H new ATOM 0 HA GLN A 32 4.764 1.394 1.928 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.117 2.510 -0.337 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.780 2.050 -0.644 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.994 -0.189 0.617 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.424 0.335 0.040 1.00 0.00 H new ATOM 0 HE21 GLN A 32 5.740 0.088 -1.319 1.00 0.00 H new ATOM 0 HE22 GLN A 32 5.170 -0.612 -2.838 1.00 0.00 H new ATOM 451 N ARG A 33 4.783 4.617 1.248 1.00 0.00 N ATOM 452 CA ARG A 33 5.629 5.804 1.214 1.00 0.00 C ATOM 453 C ARG A 33 6.405 5.955 2.519 1.00 0.00 C ATOM 454 O ARG A 33 7.613 6.198 2.512 1.00 0.00 O ATOM 455 CB ARG A 33 4.782 7.053 0.965 1.00 0.00 C ATOM 456 CG ARG A 33 3.568 7.158 1.874 1.00 0.00 C ATOM 457 CD ARG A 33 2.771 8.422 1.595 1.00 0.00 C ATOM 458 NE ARG A 33 1.867 8.260 0.459 1.00 0.00 N ATOM 459 CZ ARG A 33 1.416 9.274 -0.272 1.00 0.00 C ATOM 460 NH1 ARG A 33 1.783 10.515 0.013 1.00 0.00 N ATOM 461 NH2 ARG A 33 0.597 9.046 -1.291 1.00 0.00 N ATOM 0 H ARG A 33 3.788 4.805 1.125 1.00 0.00 H new ATOM 0 HA ARG A 33 6.342 5.688 0.398 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.405 7.937 1.102 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.449 7.055 -0.073 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.930 6.286 1.733 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.890 7.152 2.915 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.195 8.690 2.481 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.456 9.247 1.398 1.00 0.00 H new ATOM 0 HE ARG A 33 1.565 7.317 0.213 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.413 10.694 0.795 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.435 11.292 -0.550 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.313 8.092 -1.514 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.251 9.825 -1.852 1.00 0.00 H new ATOM 475 N THR A 34 5.704 5.811 3.639 1.00 0.00 N ATOM 476 CA THR A 34 6.327 5.933 4.952 1.00 0.00 C ATOM 477 C THR A 34 7.599 5.098 5.037 1.00 0.00 C ATOM 478 O THR A 34 8.602 5.533 5.604 1.00 0.00 O ATOM 479 CB THR A 34 5.364 5.498 6.073 1.00 0.00 C ATOM 480 OG1 THR A 34 5.947 5.770 7.352 1.00 0.00 O ATOM 481 CG2 THR A 34 5.041 4.015 5.962 1.00 0.00 C ATOM 0 H THR A 34 4.704 5.610 3.664 1.00 0.00 H new ATOM 0 HA THR A 34 6.578 6.985 5.087 1.00 0.00 H new ATOM 0 HB THR A 34 4.439 6.065 5.968 1.00 0.00 H new ATOM 0 HG1 THR A 34 5.328 5.492 8.059 1.00 0.00 H new ATOM 0 HG21 THR A 34 4.360 3.730 6.764 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.571 3.816 4.999 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.960 3.435 6.044 1.00 0.00 H new ATOM 489 N HIS A 35 7.552 3.897 4.469 1.00 0.00 N ATOM 490 CA HIS A 35 8.703 3.001 4.479 1.00 0.00 C ATOM 491 C HIS A 35 9.931 3.687 3.889 1.00 0.00 C ATOM 492 O HIS A 35 10.926 3.907 4.580 1.00 0.00 O ATOM 493 CB HIS A 35 8.390 1.726 3.696 1.00 0.00 C ATOM 494 CG HIS A 35 7.525 0.760 4.445 1.00 0.00 C ATOM 495 ND1 HIS A 35 7.777 0.374 5.744 1.00 0.00 N ATOM 496 CD2 HIS A 35 6.402 0.103 4.070 1.00 0.00 C ATOM 497 CE1 HIS A 35 6.849 -0.481 6.136 1.00 0.00 C ATOM 498 NE2 HIS A 35 6.002 -0.662 5.138 1.00 0.00 N ATOM 0 H HIS A 35 6.730 3.522 3.996 1.00 0.00 H new ATOM 0 HA HIS A 35 8.919 2.738 5.515 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.896 1.995 2.762 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.326 1.233 3.431 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.558 0.698 6.314 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.912 0.168 3.110 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.792 -0.952 7.106 1.00 0.00 H new ATOM 506 N THR A 36 9.856 4.022 2.604 1.00 0.00 N ATOM 507 CA THR A 36 10.961 4.681 1.920 1.00 0.00 C ATOM 508 C THR A 36 11.206 6.075 2.487 1.00 0.00 C ATOM 509 O THR A 36 12.306 6.385 2.944 1.00 0.00 O ATOM 510 CB THR A 36 10.697 4.794 0.406 1.00 0.00 C ATOM 511 OG1 THR A 36 9.874 3.707 -0.030 1.00 0.00 O ATOM 512 CG2 THR A 36 12.004 4.791 -0.372 1.00 0.00 C ATOM 0 H THR A 36 9.041 3.847 2.016 1.00 0.00 H new ATOM 0 HA THR A 36 11.846 4.065 2.082 1.00 0.00 H new ATOM 0 HB THR A 36 10.183 5.736 0.218 1.00 0.00 H new ATOM 0 HG1 THR A 36 9.709 3.787 -0.993 1.00 0.00 H new ATOM 0 HG21 THR A 36 11.793 4.872 -1.438 1.00 0.00 H new ATOM 0 HG22 THR A 36 12.616 5.637 -0.058 1.00 0.00 H new ATOM 0 HG23 THR A 36 12.541 3.863 -0.178 1.00 0.00 H new ATOM 520 N GLY A 37 10.174 6.912 2.455 1.00 0.00 N ATOM 521 CA GLY A 37 10.299 8.263 2.969 1.00 0.00 C ATOM 522 C GLY A 37 10.597 8.293 4.455 1.00 0.00 C ATOM 523 O GLY A 37 10.243 7.366 5.183 1.00 0.00 O ATOM 0 H GLY A 37 9.254 6.679 2.082 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.094 8.781 2.432 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.376 8.809 2.776 1.00 0.00 H new ATOM 527 N GLU A 38 11.251 9.359 4.905 1.00 0.00 N ATOM 528 CA GLU A 38 11.598 9.503 6.314 1.00 0.00 C ATOM 529 C GLU A 38 12.277 8.241 6.838 1.00 0.00 C ATOM 530 O GLU A 38 11.997 7.786 7.948 1.00 0.00 O ATOM 531 CB GLU A 38 10.347 9.804 7.142 1.00 0.00 C ATOM 532 CG GLU A 38 9.914 11.259 7.084 1.00 0.00 C ATOM 533 CD GLU A 38 8.876 11.602 8.135 1.00 0.00 C ATOM 534 OE1 GLU A 38 9.102 11.278 9.320 1.00 0.00 O ATOM 535 OE2 GLU A 38 7.838 12.194 7.773 1.00 0.00 O ATOM 0 H GLU A 38 11.551 10.135 4.315 1.00 0.00 H new ATOM 0 HA GLU A 38 12.295 10.336 6.407 1.00 0.00 H new ATOM 0 HB2 GLU A 38 9.529 9.176 6.790 1.00 0.00 H new ATOM 0 HB3 GLU A 38 10.534 9.531 8.180 1.00 0.00 H new ATOM 0 HG2 GLU A 38 10.786 11.899 7.218 1.00 0.00 H new ATOM 0 HG3 GLU A 38 9.509 11.474 6.095 1.00 0.00 H new ATOM 542 N LYS A 39 13.172 7.680 6.032 1.00 0.00 N ATOM 543 CA LYS A 39 13.894 6.471 6.413 1.00 0.00 C ATOM 544 C LYS A 39 14.663 6.683 7.713 1.00 0.00 C ATOM 545 O LYS A 39 15.192 7.763 7.980 1.00 0.00 O ATOM 546 CB LYS A 39 14.857 6.056 5.299 1.00 0.00 C ATOM 547 CG LYS A 39 15.894 7.114 4.966 1.00 0.00 C ATOM 548 CD LYS A 39 17.149 6.950 5.806 1.00 0.00 C ATOM 549 CE LYS A 39 18.110 8.112 5.608 1.00 0.00 C ATOM 550 NZ LYS A 39 19.035 8.272 6.764 1.00 0.00 N ATOM 0 H LYS A 39 13.415 8.043 5.110 1.00 0.00 H new ATOM 0 HA LYS A 39 13.165 5.676 6.569 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.367 5.139 5.594 1.00 0.00 H new ATOM 0 HB3 LYS A 39 14.283 5.826 4.401 1.00 0.00 H new ATOM 0 HG2 LYS A 39 16.152 7.051 3.909 1.00 0.00 H new ATOM 0 HG3 LYS A 39 15.471 8.105 5.133 1.00 0.00 H new ATOM 0 HD2 LYS A 39 16.876 6.878 6.859 1.00 0.00 H new ATOM 0 HD3 LYS A 39 17.646 6.017 5.541 1.00 0.00 H new ATOM 0 HE2 LYS A 39 18.690 7.953 4.699 1.00 0.00 H new ATOM 0 HE3 LYS A 39 17.543 9.032 5.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 19.673 9.074 6.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 18.484 8.450 7.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 19.595 7.404 6.883 1.00 0.00 H new ATOM 564 N PRO A 40 14.730 5.630 8.541 1.00 0.00 N ATOM 565 CA PRO A 40 15.435 5.676 9.825 1.00 0.00 C ATOM 566 C PRO A 40 16.947 5.762 9.654 1.00 0.00 C ATOM 567 O PRO A 40 17.475 5.492 8.575 1.00 0.00 O ATOM 568 CB PRO A 40 15.046 4.354 10.491 1.00 0.00 C ATOM 569 CG PRO A 40 14.716 3.443 9.360 1.00 0.00 C ATOM 570 CD PRO A 40 14.123 4.313 8.286 1.00 0.00 C ATOM 0 HA PRO A 40 15.165 6.558 10.406 1.00 0.00 H new ATOM 0 HB2 PRO A 40 15.864 3.958 11.093 1.00 0.00 H new ATOM 0 HB3 PRO A 40 14.193 4.482 11.158 1.00 0.00 H new ATOM 0 HG2 PRO A 40 15.608 2.931 8.999 1.00 0.00 H new ATOM 0 HG3 PRO A 40 14.010 2.673 9.672 1.00 0.00 H new ATOM 0 HD2 PRO A 40 14.367 3.944 7.290 1.00 0.00 H new ATOM 0 HD3 PRO A 40 13.036 4.351 8.354 1.00 0.00 H new ATOM 578 N SER A 41 17.639 6.138 10.724 1.00 0.00 N ATOM 579 CA SER A 41 19.092 6.262 10.691 1.00 0.00 C ATOM 580 C SER A 41 19.755 4.889 10.728 1.00 0.00 C ATOM 581 O SER A 41 19.670 4.173 11.724 1.00 0.00 O ATOM 582 CB SER A 41 19.580 7.109 11.868 1.00 0.00 C ATOM 583 OG SER A 41 19.367 6.441 13.099 1.00 0.00 O ATOM 0 H SER A 41 17.217 6.362 11.625 1.00 0.00 H new ATOM 0 HA SER A 41 19.369 6.755 9.759 1.00 0.00 H new ATOM 0 HB2 SER A 41 20.641 7.327 11.748 1.00 0.00 H new ATOM 0 HB3 SER A 41 19.057 8.065 11.874 1.00 0.00 H new ATOM 0 HG SER A 41 19.444 5.473 12.964 1.00 0.00 H new ATOM 589 N GLY A 42 20.417 4.528 9.633 1.00 0.00 N ATOM 590 CA GLY A 42 21.086 3.243 9.559 1.00 0.00 C ATOM 591 C GLY A 42 22.570 3.376 9.278 1.00 0.00 C ATOM 592 O GLY A 42 23.052 3.030 8.200 1.00 0.00 O ATOM 0 H GLY A 42 20.502 5.104 8.795 1.00 0.00 H new ATOM 0 HA2 GLY A 42 20.944 2.708 10.498 1.00 0.00 H new ATOM 0 HA3 GLY A 42 20.624 2.641 8.777 1.00 0.00 H new ATOM 596 N PRO A 43 23.319 3.889 10.265 1.00 0.00 N ATOM 597 CA PRO A 43 24.767 4.080 10.142 1.00 0.00 C ATOM 598 C PRO A 43 25.526 2.757 10.121 1.00 0.00 C ATOM 599 O PRO A 43 25.834 2.190 11.169 1.00 0.00 O ATOM 600 CB PRO A 43 25.127 4.882 11.395 1.00 0.00 C ATOM 601 CG PRO A 43 24.062 4.544 12.381 1.00 0.00 C ATOM 602 CD PRO A 43 22.810 4.322 11.578 1.00 0.00 C ATOM 0 HA PRO A 43 25.035 4.577 9.210 1.00 0.00 H new ATOM 0 HB2 PRO A 43 26.114 4.610 11.769 1.00 0.00 H new ATOM 0 HB3 PRO A 43 25.149 5.952 11.187 1.00 0.00 H new ATOM 0 HG2 PRO A 43 24.325 3.651 12.949 1.00 0.00 H new ATOM 0 HG3 PRO A 43 23.926 5.351 13.101 1.00 0.00 H new ATOM 0 HD2 PRO A 43 22.171 3.564 12.031 1.00 0.00 H new ATOM 0 HD3 PRO A 43 22.217 5.233 11.499 1.00 0.00 H new ATOM 610 N SER A 44 25.826 2.272 8.920 1.00 0.00 N ATOM 611 CA SER A 44 26.547 1.014 8.763 1.00 0.00 C ATOM 612 C SER A 44 27.304 0.984 7.438 1.00 0.00 C ATOM 613 O SER A 44 26.813 1.469 6.419 1.00 0.00 O ATOM 614 CB SER A 44 25.577 -0.167 8.835 1.00 0.00 C ATOM 615 OG SER A 44 26.247 -1.354 9.223 1.00 0.00 O ATOM 0 H SER A 44 25.581 2.731 8.042 1.00 0.00 H new ATOM 0 HA SER A 44 27.268 0.933 9.576 1.00 0.00 H new ATOM 0 HB2 SER A 44 24.782 0.055 9.546 1.00 0.00 H new ATOM 0 HB3 SER A 44 25.104 -0.313 7.864 1.00 0.00 H new ATOM 0 HG SER A 44 25.605 -2.094 9.263 1.00 0.00 H new ATOM 621 N SER A 45 28.503 0.411 7.462 1.00 0.00 N ATOM 622 CA SER A 45 29.331 0.320 6.265 1.00 0.00 C ATOM 623 C SER A 45 29.306 -1.094 5.693 1.00 0.00 C ATOM 624 O SER A 45 30.166 -1.917 6.005 1.00 0.00 O ATOM 625 CB SER A 45 30.771 0.729 6.583 1.00 0.00 C ATOM 626 OG SER A 45 31.482 1.053 5.401 1.00 0.00 O ATOM 0 H SER A 45 28.923 0.003 8.297 1.00 0.00 H new ATOM 0 HA SER A 45 28.924 1.002 5.519 1.00 0.00 H new ATOM 0 HB2 SER A 45 30.769 1.586 7.256 1.00 0.00 H new ATOM 0 HB3 SER A 45 31.277 -0.084 7.104 1.00 0.00 H new ATOM 0 HG SER A 45 32.399 1.312 5.631 1.00 0.00 H new ATOM 632 N GLY A 46 28.313 -1.369 4.854 1.00 0.00 N ATOM 633 CA GLY A 46 28.193 -2.683 4.251 1.00 0.00 C ATOM 634 C GLY A 46 27.587 -3.701 5.196 1.00 0.00 C ATOM 635 O GLY A 46 27.552 -3.454 6.401 1.00 0.00 O ATOM 0 H GLY A 46 27.589 -0.705 4.581 1.00 0.00 H new ATOM 0 HA2 GLY A 46 27.578 -2.613 3.354 1.00 0.00 H new ATOM 0 HA3 GLY A 46 29.178 -3.026 3.936 1.00 0.00 H new TER 639 GLY A 46 HETATM 640 ZN ZN A 201 4.681 -1.999 4.539 1.00 0.00 ZN