USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 411 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 39 HIS :FLIP no HE2:sc=-0.00083 X(o=-1.6,f=-1.2) USER MOD Set 1.2: A 40 HIS :FLIP no HD1:sc=-0.00966 F(o=-2.2,f=-1.2) USER MOD Set 1.3: A 53 GLN : amide:sc= -1.21 X(o=-1.2,f=-1.5) USER MOD Set 2.1: A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 54 THR OG1 : rot -160:sc= -1.09 USER MOD Set 3.1: A 11 ASN : amide:sc= -2.37 K(o=-2.3,f=-3.7!) USER MOD Set 3.2: A 28 SER OG : rot 28:sc= 0.0975 USER MOD Single : A 1 LYS N :NH3+ 145:sc= 0.0334 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 120:sc= -0.349 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS :FLIP no HD1:sc= -0.237 F(o=-1.2,f=-0.24) USER MOD Single : A 12 THR OG1 : rot -71:sc= 1.12 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 102:sc= 1.5 USER MOD Single : A 17 LYS NZ :NH3+ 167:sc= -0.0153 (180deg=-0.197) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -1.45 X(o=-1.4,f=-1.9!) USER MOD Single : A 22 HIS : no HE2:sc= -1.07 K(o=-1.1,f=-2.6!) USER MOD Single : A 25 ASN :FLIP amide:sc= 0 F(o=-0.56,f=0) USER MOD Single : A 31 ASN :FLIP amide:sc= -1.33 F(o=-2.3,f=-1.3) USER MOD Single : A 33 LYS NZ :NH3+ 141:sc= -1.1 (180deg=-3.76!) USER MOD Single : A 35 LYS NZ :NH3+ -120:sc= -0.202 (180deg=-2.38!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 43 TYR OH : rot 180:sc= -0.713 USER MOD Single : A 46 HIS :FLIP no HD1:sc= -0.0656 F(o=-1.2,f=-0.066) USER MOD Single : A 47 HIS : no HD1:sc= 0 X(o=0,f=-0.0017) USER MOD Single : A 48 LYS NZ :NH3+ -148:sc= 0.45 (180deg=0.00728) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.954 0.249 -1.153 1.00 63.32 N ATOM 2 CA LYS A 1 1.857 -0.057 -2.257 1.00 54.31 C ATOM 3 C LYS A 1 3.052 -0.871 -1.773 1.00 71.43 C ATOM 4 O LYS A 1 3.483 -0.740 -0.628 1.00 11.35 O ATOM 5 CB LYS A 1 2.341 1.235 -2.919 1.00 51.23 C ATOM 6 CG LYS A 1 1.621 1.561 -4.216 1.00 71.24 C ATOM 7 CD LYS A 1 2.469 2.442 -5.119 1.00 34.41 C ATOM 8 CE LYS A 1 2.752 1.765 -6.451 1.00 50.14 C ATOM 9 NZ LYS A 1 4.090 2.137 -6.989 1.00 22.24 N ATOM 0 H1 LYS A 1 0.539 1.192 -1.295 1.00 63.32 H new ATOM 0 H2 LYS A 1 0.196 -0.462 -1.118 1.00 63.32 H new ATOM 0 H3 LYS A 1 1.483 0.236 -0.258 1.00 63.32 H new ATOM 0 HA LYS A 1 1.309 -0.650 -2.989 1.00 54.31 H new ATOM 0 HB2 LYS A 1 2.208 2.062 -2.222 1.00 51.23 H new ATOM 0 HB3 LYS A 1 3.410 1.153 -3.117 1.00 51.23 H new ATOM 0 HG2 LYS A 1 1.372 0.637 -4.737 1.00 71.24 H new ATOM 0 HG3 LYS A 1 0.680 2.065 -3.994 1.00 71.24 H new ATOM 0 HD2 LYS A 1 1.956 3.388 -5.292 1.00 34.41 H new ATOM 0 HD3 LYS A 1 3.410 2.676 -4.621 1.00 34.41 H new ATOM 0 HE2 LYS A 1 2.698 0.683 -6.327 1.00 50.14 H new ATOM 0 HE3 LYS A 1 1.981 2.042 -7.170 1.00 50.14 H new ATOM 0 HZ1 LYS A 1 4.245 1.655 -7.898 1.00 22.24 H new ATOM 0 HZ2 LYS A 1 4.133 3.166 -7.131 1.00 22.24 H new ATOM 0 HZ3 LYS A 1 4.828 1.850 -6.314 1.00 22.24 H new ATOM 23 N PHE A 2 3.584 -1.712 -2.654 1.00 23.42 N ATOM 24 CA PHE A 2 4.731 -2.548 -2.316 1.00 73.22 C ATOM 25 C PHE A 2 6.038 -1.789 -2.525 1.00 14.20 C ATOM 26 O PHE A 2 6.040 -0.654 -3.001 1.00 30.34 O ATOM 27 CB PHE A 2 4.727 -3.822 -3.164 1.00 30.25 C ATOM 28 CG PHE A 2 5.200 -3.606 -4.573 1.00 31.33 C ATOM 29 CD1 PHE A 2 6.547 -3.688 -4.886 1.00 2.25 C ATOM 30 CD2 PHE A 2 4.297 -3.321 -5.584 1.00 61.34 C ATOM 31 CE1 PHE A 2 6.986 -3.490 -6.181 1.00 73.04 C ATOM 32 CE2 PHE A 2 4.730 -3.123 -6.882 1.00 34.00 C ATOM 33 CZ PHE A 2 6.076 -3.206 -7.181 1.00 34.24 C ATOM 0 H PHE A 2 3.240 -1.833 -3.607 1.00 23.42 H new ATOM 0 HA PHE A 2 4.654 -2.820 -1.263 1.00 73.22 H new ATOM 0 HB2 PHE A 2 5.362 -4.569 -2.687 1.00 30.25 H new ATOM 0 HB3 PHE A 2 3.717 -4.230 -3.187 1.00 30.25 H new ATOM 0 HD1 PHE A 2 7.263 -3.909 -4.108 1.00 2.25 H new ATOM 0 HD2 PHE A 2 3.244 -3.253 -5.356 1.00 61.34 H new ATOM 0 HE1 PHE A 2 8.039 -3.557 -6.411 1.00 73.04 H new ATOM 0 HE2 PHE A 2 4.016 -2.903 -7.662 1.00 34.00 H new ATOM 0 HZ PHE A 2 6.416 -3.049 -8.194 1.00 34.24 H new ATOM 43 N GLY A 3 7.149 -2.424 -2.165 1.00 34.44 N ATOM 44 CA GLY A 3 8.447 -1.794 -2.319 1.00 32.41 C ATOM 45 C GLY A 3 9.554 -2.800 -2.563 1.00 61.42 C ATOM 46 O GLY A 3 9.530 -3.904 -2.021 1.00 21.41 O ATOM 0 H GLY A 3 7.173 -3.364 -1.769 1.00 34.44 H new ATOM 0 HA2 GLY A 3 8.410 -1.091 -3.151 1.00 32.41 H new ATOM 0 HA3 GLY A 3 8.676 -1.217 -1.423 1.00 32.41 H new ATOM 50 N GLY A 4 10.528 -2.419 -3.384 1.00 51.14 N ATOM 51 CA GLY A 4 11.634 -3.308 -3.687 1.00 22.14 C ATOM 52 C GLY A 4 12.979 -2.615 -3.590 1.00 14.53 C ATOM 53 O GLY A 4 13.049 -1.424 -3.288 1.00 52.44 O ATOM 0 H GLY A 4 10.571 -1.510 -3.845 1.00 51.14 H new ATOM 0 HA2 GLY A 4 11.614 -4.154 -3.000 1.00 22.14 H new ATOM 0 HA3 GLY A 4 11.508 -3.710 -4.692 1.00 22.14 H new ATOM 57 N GLU A 5 14.048 -3.362 -3.844 1.00 42.11 N ATOM 58 CA GLU A 5 15.397 -2.811 -3.781 1.00 52.11 C ATOM 59 C GLU A 5 16.073 -2.869 -5.148 1.00 32.40 C ATOM 60 O GLU A 5 15.746 -3.717 -5.979 1.00 63.40 O ATOM 61 CB GLU A 5 16.235 -3.572 -2.752 1.00 62.43 C ATOM 62 CG GLU A 5 17.103 -4.662 -3.360 1.00 53.32 C ATOM 63 CD GLU A 5 17.416 -5.774 -2.378 1.00 42.23 C ATOM 64 OE1 GLU A 5 17.372 -6.954 -2.785 1.00 52.34 O ATOM 65 OE2 GLU A 5 17.705 -5.465 -1.204 1.00 4.24 O ATOM 0 H GLU A 5 14.007 -4.350 -4.095 1.00 42.11 H new ATOM 0 HA GLU A 5 15.322 -1.767 -3.477 1.00 52.11 H new ATOM 0 HB2 GLU A 5 16.873 -2.865 -2.221 1.00 62.43 H new ATOM 0 HB3 GLU A 5 15.570 -4.019 -2.013 1.00 62.43 H new ATOM 0 HG2 GLU A 5 16.597 -5.082 -4.229 1.00 53.32 H new ATOM 0 HG3 GLU A 5 18.035 -4.223 -3.715 1.00 53.32 H new ATOM 72 N CYS A 6 17.016 -1.962 -5.374 1.00 5.40 N ATOM 73 CA CYS A 6 17.739 -1.907 -6.639 1.00 72.52 C ATOM 74 C CYS A 6 19.239 -2.075 -6.417 1.00 21.15 C ATOM 75 O CYS A 6 19.799 -1.541 -5.459 1.00 14.10 O ATOM 76 CB CYS A 6 17.463 -0.582 -7.352 1.00 12.03 C ATOM 77 SG CYS A 6 18.038 -0.533 -9.079 1.00 44.43 S ATOM 0 H CYS A 6 17.298 -1.254 -4.697 1.00 5.40 H new ATOM 0 HA CYS A 6 17.388 -2.728 -7.264 1.00 72.52 H new ATOM 0 HB2 CYS A 6 16.391 -0.387 -7.332 1.00 12.03 H new ATOM 0 HB3 CYS A 6 17.944 0.224 -6.797 1.00 12.03 H new ATOM 82 N SER A 7 19.884 -2.820 -7.308 1.00 64.51 N ATOM 83 CA SER A 7 21.319 -3.062 -7.208 1.00 10.24 C ATOM 84 C SER A 7 22.095 -2.102 -8.104 1.00 4.11 C ATOM 85 O SER A 7 21.572 -1.604 -9.102 1.00 33.53 O ATOM 86 CB SER A 7 21.642 -4.508 -7.589 1.00 2.21 C ATOM 87 OG SER A 7 23.014 -4.796 -7.380 1.00 12.13 O ATOM 0 H SER A 7 19.436 -3.267 -8.108 1.00 64.51 H new ATOM 0 HA SER A 7 21.620 -2.891 -6.175 1.00 10.24 H new ATOM 0 HB2 SER A 7 21.030 -5.189 -6.997 1.00 2.21 H new ATOM 0 HB3 SER A 7 21.387 -4.678 -8.635 1.00 2.21 H new ATOM 0 HG SER A 7 23.100 -5.526 -6.732 1.00 12.13 H new ATOM 93 N LEU A 8 23.347 -1.846 -7.741 1.00 44.30 N ATOM 94 CA LEU A 8 24.198 -0.945 -8.511 1.00 62.23 C ATOM 95 C LEU A 8 24.801 -1.662 -9.715 1.00 21.40 C ATOM 96 O LEU A 8 24.654 -1.218 -10.854 1.00 20.41 O ATOM 97 CB LEU A 8 25.313 -0.384 -7.627 1.00 12.22 C ATOM 98 CG LEU A 8 26.433 0.362 -8.352 1.00 5.32 C ATOM 99 CD1 LEU A 8 25.866 1.219 -9.473 1.00 62.43 C ATOM 100 CD2 LEU A 8 27.225 1.218 -7.373 1.00 73.22 C ATOM 0 H LEU A 8 23.795 -2.249 -6.919 1.00 44.30 H new ATOM 0 HA LEU A 8 23.581 -0.123 -8.872 1.00 62.23 H new ATOM 0 HB2 LEU A 8 24.866 0.292 -6.898 1.00 12.22 H new ATOM 0 HB3 LEU A 8 25.755 -1.208 -7.068 1.00 12.22 H new ATOM 0 HG LEU A 8 27.108 -0.373 -8.790 1.00 5.32 H new ATOM 0 HD11 LEU A 8 26.678 1.742 -9.977 1.00 62.43 H new ATOM 0 HD12 LEU A 8 25.344 0.583 -10.189 1.00 62.43 H new ATOM 0 HD13 LEU A 8 25.168 1.946 -9.058 1.00 62.43 H new ATOM 0 HD21 LEU A 8 28.018 1.742 -7.907 1.00 73.22 H new ATOM 0 HD22 LEU A 8 26.561 1.945 -6.905 1.00 73.22 H new ATOM 0 HD23 LEU A 8 27.664 0.581 -6.605 1.00 73.22 H new ATOM 112 N LYS A 9 25.479 -2.775 -9.456 1.00 30.35 N ATOM 113 CA LYS A 9 26.102 -3.557 -10.517 1.00 32.42 C ATOM 114 C LYS A 9 25.141 -4.616 -11.048 1.00 31.42 C ATOM 115 O LYS A 9 25.101 -4.887 -12.249 1.00 23.05 O ATOM 116 CB LYS A 9 27.380 -4.225 -10.004 1.00 0.41 C ATOM 117 CG LYS A 9 27.211 -4.909 -8.658 1.00 43.53 C ATOM 118 CD LYS A 9 27.724 -4.039 -7.523 1.00 25.24 C ATOM 119 CE LYS A 9 29.232 -3.854 -7.600 1.00 42.11 C ATOM 120 NZ LYS A 9 29.903 -4.222 -6.322 1.00 74.24 N ATOM 0 H LYS A 9 25.611 -3.156 -8.519 1.00 30.35 H new ATOM 0 HA LYS A 9 26.356 -2.879 -11.332 1.00 32.42 H new ATOM 0 HB2 LYS A 9 27.715 -4.960 -10.736 1.00 0.41 H new ATOM 0 HB3 LYS A 9 28.166 -3.474 -9.924 1.00 0.41 H new ATOM 0 HG2 LYS A 9 26.158 -5.138 -8.495 1.00 43.53 H new ATOM 0 HG3 LYS A 9 27.747 -5.858 -8.661 1.00 43.53 H new ATOM 0 HD2 LYS A 9 27.235 -3.066 -7.559 1.00 25.24 H new ATOM 0 HD3 LYS A 9 27.460 -4.493 -6.568 1.00 25.24 H new ATOM 0 HE2 LYS A 9 29.632 -4.465 -8.409 1.00 42.11 H new ATOM 0 HE3 LYS A 9 29.458 -2.816 -7.843 1.00 42.11 H new ATOM 0 HZ1 LYS A 9 30.929 -4.082 -6.416 1.00 74.24 H new ATOM 0 HZ2 LYS A 9 29.540 -3.622 -5.554 1.00 74.24 H new ATOM 0 HZ3 LYS A 9 29.709 -5.220 -6.103 1.00 74.24 H new ATOM 134 N HIS A 10 24.367 -5.212 -10.146 1.00 54.12 N ATOM 135 CA HIS A 10 23.404 -6.240 -10.525 1.00 31.10 C ATOM 136 C HIS A 10 22.029 -5.630 -10.780 1.00 1.41 C ATOM 137 O HIS A 10 21.014 -6.323 -10.738 1.00 60.31 O ATOM 138 CB HIS A 10 23.307 -7.305 -9.432 1.00 61.33 C ATOM 139 CG HIS A 10 24.616 -7.963 -9.120 1.00 33.23 C ATOM 140 ND1 HIS A 10 25.585 -7.630 -8.236 1.00 11.45 N flip ATOM 141 CD2 HIS A 10 25.053 -9.108 -9.753 1.00 44.10 C flip ATOM 142 CE1 HIS A 10 26.580 -8.570 -8.349 1.00 40.24 C flip ATOM 143 NE2 HIS A 10 26.234 -9.451 -9.270 1.00 31.00 N flip ATOM 0 H HIS A 10 24.388 -5.001 -9.148 1.00 54.12 H new ATOM 0 HA HIS A 10 23.752 -6.706 -11.447 1.00 31.10 H new ATOM 0 HB2 HIS A 10 22.914 -6.847 -8.524 1.00 61.33 H new ATOM 0 HB3 HIS A 10 22.591 -8.067 -9.741 1.00 61.33 H new ATOM 0 HD2 HIS A 10 24.514 -9.641 -10.523 1.00 44.10 H new ATOM 0 HE1 HIS A 10 27.496 -8.586 -7.778 1.00 40.24 H new ATOM 0 HE2 HIS A 10 26.785 -10.259 -9.559 1.00 31.00 H new ATOM 151 N ASN A 11 22.005 -4.327 -11.043 1.00 71.13 N ATOM 152 CA ASN A 11 20.755 -3.623 -11.304 1.00 35.04 C ATOM 153 C ASN A 11 19.588 -4.602 -11.397 1.00 62.14 C ATOM 154 O ASN A 11 19.190 -5.009 -12.489 1.00 64.35 O ATOM 155 CB ASN A 11 20.861 -2.814 -12.598 1.00 13.54 C ATOM 156 CG ASN A 11 19.716 -1.832 -12.761 1.00 70.44 C ATOM 157 OD1 ASN A 11 19.336 -1.141 -11.816 1.00 71.50 O ATOM 158 ND2 ASN A 11 19.160 -1.768 -13.966 1.00 3.52 N ATOM 0 H ASN A 11 22.837 -3.738 -11.081 1.00 71.13 H new ATOM 0 HA ASN A 11 20.570 -2.943 -10.473 1.00 35.04 H new ATOM 0 HB2 ASN A 11 21.806 -2.271 -12.608 1.00 13.54 H new ATOM 0 HB3 ASN A 11 20.876 -3.495 -13.449 1.00 13.54 H new ATOM 0 HD21 ASN A 11 18.385 -1.127 -14.137 1.00 3.52 H new ATOM 0 HD22 ASN A 11 19.508 -2.360 -14.720 1.00 3.52 H new ATOM 165 N THR A 12 19.043 -4.977 -10.244 1.00 52.32 N ATOM 166 CA THR A 12 17.923 -5.908 -10.195 1.00 52.03 C ATOM 167 C THR A 12 16.803 -5.375 -9.308 1.00 63.42 C ATOM 168 O THR A 12 17.014 -4.470 -8.501 1.00 4.02 O ATOM 169 CB THR A 12 18.363 -7.289 -9.674 1.00 12.14 C ATOM 170 OG1 THR A 12 19.428 -7.139 -8.729 1.00 4.12 O ATOM 171 CG2 THR A 12 18.816 -8.181 -10.819 1.00 40.15 C ATOM 0 H THR A 12 19.360 -4.650 -9.331 1.00 52.32 H new ATOM 0 HA THR A 12 17.555 -6.014 -11.215 1.00 52.03 H new ATOM 0 HB THR A 12 17.508 -7.758 -9.186 1.00 12.14 H new ATOM 0 HG1 THR A 12 20.245 -6.869 -9.197 1.00 4.12 H new ATOM 0 HG21 THR A 12 19.122 -9.151 -10.426 1.00 40.15 H new ATOM 0 HG22 THR A 12 17.994 -8.317 -11.521 1.00 40.15 H new ATOM 0 HG23 THR A 12 19.658 -7.716 -11.332 1.00 40.15 H new ATOM 179 N CYS A 13 15.612 -5.943 -9.462 1.00 52.05 N ATOM 180 CA CYS A 13 14.458 -5.526 -8.675 1.00 52.23 C ATOM 181 C CYS A 13 13.913 -6.688 -7.851 1.00 33.52 C ATOM 182 O CYS A 13 13.638 -7.766 -8.381 1.00 3.24 O ATOM 183 CB CYS A 13 13.361 -4.977 -9.590 1.00 44.04 C ATOM 184 SG CYS A 13 13.542 -3.209 -9.989 1.00 52.32 S ATOM 0 H CYS A 13 15.421 -6.694 -10.125 1.00 52.05 H new ATOM 0 HA CYS A 13 14.780 -4.739 -7.993 1.00 52.23 H new ATOM 0 HB2 CYS A 13 13.356 -5.549 -10.518 1.00 44.04 H new ATOM 0 HB3 CYS A 13 12.393 -5.134 -9.114 1.00 44.04 H new ATOM 189 N THR A 14 13.758 -6.463 -6.550 1.00 13.22 N ATOM 190 CA THR A 14 13.247 -7.490 -5.651 1.00 74.24 C ATOM 191 C THR A 14 12.115 -6.949 -4.784 1.00 64.45 C ATOM 192 O THR A 14 12.329 -6.080 -3.939 1.00 23.41 O ATOM 193 CB THR A 14 14.358 -8.042 -4.739 1.00 63.42 C ATOM 194 OG1 THR A 14 15.467 -8.484 -5.530 1.00 71.45 O ATOM 195 CG2 THR A 14 13.841 -9.196 -3.893 1.00 52.21 C ATOM 0 H THR A 14 13.979 -5.577 -6.095 1.00 13.22 H new ATOM 0 HA THR A 14 12.867 -8.297 -6.277 1.00 74.24 H new ATOM 0 HB THR A 14 14.682 -7.241 -4.074 1.00 63.42 H new ATOM 0 HG1 THR A 14 16.170 -8.832 -4.942 1.00 71.45 H new ATOM 0 HG21 THR A 14 14.644 -9.569 -3.257 1.00 52.21 H new ATOM 0 HG22 THR A 14 13.016 -8.850 -3.270 1.00 52.21 H new ATOM 0 HG23 THR A 14 13.492 -9.997 -4.545 1.00 52.21 H new ATOM 203 N TYR A 15 10.912 -7.469 -4.999 1.00 51.11 N ATOM 204 CA TYR A 15 9.746 -7.036 -4.238 1.00 31.42 C ATOM 205 C TYR A 15 8.918 -8.234 -3.783 1.00 33.14 C ATOM 206 O TYR A 15 8.897 -9.276 -4.439 1.00 45.03 O ATOM 207 CB TYR A 15 8.882 -6.095 -5.079 1.00 2.12 C ATOM 208 CG TYR A 15 8.227 -6.770 -6.263 1.00 11.44 C ATOM 209 CD1 TYR A 15 6.846 -6.906 -6.332 1.00 72.14 C ATOM 210 CD2 TYR A 15 8.988 -7.272 -7.311 1.00 4.44 C ATOM 211 CE1 TYR A 15 6.243 -7.522 -7.412 1.00 34.54 C ATOM 212 CE2 TYR A 15 8.394 -7.888 -8.394 1.00 53.04 C ATOM 213 CZ TYR A 15 7.021 -8.011 -8.440 1.00 73.22 C ATOM 214 OH TYR A 15 6.425 -8.626 -9.517 1.00 55.04 O ATOM 0 H TYR A 15 10.719 -8.191 -5.694 1.00 51.11 H new ATOM 0 HA TYR A 15 10.098 -6.503 -3.355 1.00 31.42 H new ATOM 0 HB2 TYR A 15 8.109 -5.662 -4.445 1.00 2.12 H new ATOM 0 HB3 TYR A 15 9.499 -5.271 -5.437 1.00 2.12 H new ATOM 0 HD1 TYR A 15 6.234 -6.524 -5.528 1.00 72.14 H new ATOM 0 HD2 TYR A 15 10.063 -7.179 -7.278 1.00 4.44 H new ATOM 0 HE1 TYR A 15 5.168 -7.620 -7.451 1.00 34.54 H new ATOM 0 HE2 TYR A 15 9.001 -8.272 -9.201 1.00 53.04 H new ATOM 0 HH TYR A 15 6.403 -8.007 -10.276 1.00 55.04 H new ATOM 224 N LEU A 16 8.235 -8.078 -2.654 1.00 54.30 N ATOM 225 CA LEU A 16 7.403 -9.145 -2.109 1.00 73.01 C ATOM 226 C LEU A 16 5.971 -8.665 -1.897 1.00 55.13 C ATOM 227 O LEU A 16 5.738 -7.619 -1.291 1.00 11.03 O ATOM 228 CB LEU A 16 7.985 -9.648 -0.787 1.00 10.31 C ATOM 229 CG LEU A 16 8.379 -8.571 0.225 1.00 31.53 C ATOM 230 CD1 LEU A 16 7.696 -8.820 1.561 1.00 2.24 C ATOM 231 CD2 LEU A 16 9.890 -8.528 0.396 1.00 24.15 C ATOM 0 H LEU A 16 8.241 -7.223 -2.098 1.00 54.30 H new ATOM 0 HA LEU A 16 7.389 -9.964 -2.828 1.00 73.01 H new ATOM 0 HB2 LEU A 16 7.255 -10.308 -0.319 1.00 10.31 H new ATOM 0 HB3 LEU A 16 8.866 -10.252 -1.007 1.00 10.31 H new ATOM 0 HG LEU A 16 8.049 -7.604 -0.154 1.00 31.53 H new ATOM 0 HD11 LEU A 16 7.988 -8.044 2.269 1.00 2.24 H new ATOM 0 HD12 LEU A 16 6.615 -8.800 1.426 1.00 2.24 H new ATOM 0 HD13 LEU A 16 7.996 -9.794 1.947 1.00 2.24 H new ATOM 0 HD21 LEU A 16 10.152 -7.756 1.119 1.00 24.15 H new ATOM 0 HD22 LEU A 16 10.243 -9.495 0.753 1.00 24.15 H new ATOM 0 HD23 LEU A 16 10.358 -8.302 -0.562 1.00 24.15 H new ATOM 243 N LYS A 17 5.013 -9.437 -2.399 1.00 52.15 N ATOM 244 CA LYS A 17 3.602 -9.094 -2.263 1.00 43.40 C ATOM 245 C LYS A 17 2.919 -9.995 -1.240 1.00 24.42 C ATOM 246 O LYS A 17 2.468 -11.092 -1.568 1.00 14.32 O ATOM 247 CB LYS A 17 2.895 -9.211 -3.615 1.00 14.12 C ATOM 248 CG LYS A 17 1.393 -8.998 -3.536 1.00 33.44 C ATOM 249 CD LYS A 17 0.630 -10.220 -4.020 1.00 63.22 C ATOM 250 CE LYS A 17 -0.872 -9.985 -3.996 1.00 72.14 C ATOM 251 NZ LYS A 17 -1.285 -8.937 -4.970 1.00 11.41 N ATOM 0 H LYS A 17 5.188 -10.305 -2.904 1.00 52.15 H new ATOM 0 HA LYS A 17 3.536 -8.064 -1.914 1.00 43.40 H new ATOM 0 HB2 LYS A 17 3.321 -8.481 -4.303 1.00 14.12 H new ATOM 0 HB3 LYS A 17 3.092 -10.198 -4.035 1.00 14.12 H new ATOM 0 HG2 LYS A 17 1.110 -8.775 -2.507 1.00 33.44 H new ATOM 0 HG3 LYS A 17 1.115 -8.133 -4.138 1.00 33.44 H new ATOM 0 HD2 LYS A 17 0.944 -10.468 -5.034 1.00 63.22 H new ATOM 0 HD3 LYS A 17 0.875 -11.076 -3.391 1.00 63.22 H new ATOM 0 HE2 LYS A 17 -1.389 -10.917 -4.224 1.00 72.14 H new ATOM 0 HE3 LYS A 17 -1.177 -9.689 -2.992 1.00 72.14 H new ATOM 0 HZ1 LYS A 17 -2.318 -8.958 -5.085 1.00 11.41 H new ATOM 0 HZ2 LYS A 17 -0.995 -8.002 -4.618 1.00 11.41 H new ATOM 0 HZ3 LYS A 17 -0.831 -9.118 -5.888 1.00 11.41 H new ATOM 265 N GLY A 18 2.846 -9.525 0.002 1.00 64.12 N ATOM 266 CA GLY A 18 2.216 -10.301 1.053 1.00 33.53 C ATOM 267 C GLY A 18 3.221 -11.066 1.892 1.00 13.42 C ATOM 268 O GLY A 18 3.777 -10.529 2.849 1.00 14.24 O ATOM 0 H GLY A 18 3.212 -8.620 0.298 1.00 64.12 H new ATOM 0 HA2 GLY A 18 1.642 -9.635 1.697 1.00 33.53 H new ATOM 0 HA3 GLY A 18 1.510 -11.002 0.609 1.00 33.53 H new ATOM 272 N GLY A 19 3.454 -12.325 1.533 1.00 15.43 N ATOM 273 CA GLY A 19 4.397 -13.144 2.272 1.00 73.05 C ATOM 274 C GLY A 19 5.359 -13.882 1.362 1.00 3.13 C ATOM 275 O GLY A 19 5.970 -14.873 1.764 1.00 14.24 O ATOM 0 H GLY A 19 3.007 -12.792 0.744 1.00 15.43 H new ATOM 0 HA2 GLY A 19 4.962 -12.513 2.958 1.00 73.05 H new ATOM 0 HA3 GLY A 19 3.850 -13.865 2.879 1.00 73.05 H new ATOM 279 N LYS A 20 5.495 -13.400 0.132 1.00 45.04 N ATOM 280 CA LYS A 20 6.390 -14.020 -0.839 1.00 1.23 C ATOM 281 C LYS A 20 7.156 -12.962 -1.626 1.00 52.44 C ATOM 282 O LYS A 20 6.579 -11.974 -2.079 1.00 42.32 O ATOM 283 CB LYS A 20 5.597 -14.910 -1.798 1.00 22.51 C ATOM 284 CG LYS A 20 4.390 -14.221 -2.410 1.00 62.35 C ATOM 285 CD LYS A 20 3.108 -14.985 -2.125 1.00 52.22 C ATOM 286 CE LYS A 20 2.631 -14.759 -0.699 1.00 35.33 C ATOM 287 NZ LYS A 20 1.648 -15.794 -0.272 1.00 60.05 N ATOM 0 H LYS A 20 4.997 -12.581 -0.217 1.00 45.04 H new ATOM 0 HA LYS A 20 7.108 -14.633 -0.294 1.00 1.23 H new ATOM 0 HB2 LYS A 20 6.257 -15.246 -2.598 1.00 22.51 H new ATOM 0 HB3 LYS A 20 5.265 -15.800 -1.263 1.00 22.51 H new ATOM 0 HG2 LYS A 20 4.307 -13.209 -2.013 1.00 62.35 H new ATOM 0 HG3 LYS A 20 4.529 -14.131 -3.487 1.00 62.35 H new ATOM 0 HD2 LYS A 20 2.333 -14.670 -2.823 1.00 52.22 H new ATOM 0 HD3 LYS A 20 3.273 -16.050 -2.290 1.00 52.22 H new ATOM 0 HE2 LYS A 20 3.487 -14.770 -0.024 1.00 35.33 H new ATOM 0 HE3 LYS A 20 2.176 -13.772 -0.620 1.00 35.33 H new ATOM 0 HZ1 LYS A 20 1.347 -15.605 0.705 1.00 60.05 H new ATOM 0 HZ2 LYS A 20 0.820 -15.767 -0.901 1.00 60.05 H new ATOM 0 HZ3 LYS A 20 2.090 -16.734 -0.322 1.00 60.05 H new ATOM 301 N ASN A 21 8.458 -13.176 -1.787 1.00 35.42 N ATOM 302 CA ASN A 21 9.302 -12.241 -2.521 1.00 52.10 C ATOM 303 C ASN A 21 9.586 -12.755 -3.929 1.00 43.21 C ATOM 304 O ASN A 21 9.695 -13.961 -4.151 1.00 73.24 O ATOM 305 CB ASN A 21 10.617 -12.014 -1.773 1.00 43.14 C ATOM 306 CG ASN A 21 11.789 -12.705 -2.443 1.00 5.10 C ATOM 307 OD1 ASN A 21 11.763 -13.914 -2.672 1.00 23.21 O ATOM 308 ND2 ASN A 21 12.826 -11.937 -2.760 1.00 72.51 N ATOM 0 H ASN A 21 8.951 -13.989 -1.419 1.00 35.42 H new ATOM 0 HA ASN A 21 8.769 -11.294 -2.600 1.00 52.10 H new ATOM 0 HB2 ASN A 21 10.817 -10.944 -1.711 1.00 43.14 H new ATOM 0 HB3 ASN A 21 10.519 -12.380 -0.751 1.00 43.14 H new ATOM 0 HD21 ASN A 21 13.644 -12.346 -3.212 1.00 72.51 H new ATOM 0 HD22 ASN A 21 12.804 -10.939 -2.551 1.00 72.51 H new ATOM 315 N HIS A 22 9.707 -11.831 -4.877 1.00 53.13 N ATOM 316 CA HIS A 22 9.980 -12.190 -6.264 1.00 61.03 C ATOM 317 C HIS A 22 11.161 -11.393 -6.809 1.00 41.44 C ATOM 318 O HIS A 22 11.336 -10.219 -6.480 1.00 22.40 O ATOM 319 CB HIS A 22 8.743 -11.947 -7.129 1.00 70.14 C ATOM 320 CG HIS A 22 7.496 -12.568 -6.579 1.00 60.12 C ATOM 321 ND1 HIS A 22 6.869 -13.646 -7.168 1.00 1.02 N ATOM 322 CD2 HIS A 22 6.760 -12.257 -5.486 1.00 62.44 C ATOM 323 CE1 HIS A 22 5.801 -13.970 -6.462 1.00 33.51 C ATOM 324 NE2 HIS A 22 5.712 -13.143 -5.436 1.00 22.42 N ATOM 0 H HIS A 22 9.620 -10.828 -4.710 1.00 53.13 H new ATOM 0 HA HIS A 22 10.234 -13.250 -6.296 1.00 61.03 H new ATOM 0 HB2 HIS A 22 8.588 -10.873 -7.234 1.00 70.14 H new ATOM 0 HB3 HIS A 22 8.925 -12.342 -8.128 1.00 70.14 H new ATOM 0 HD1 HIS A 22 7.181 -14.119 -8.016 1.00 1.02 H new ATOM 0 HD2 HIS A 22 6.960 -11.461 -4.784 1.00 62.44 H new ATOM 0 HE1 HIS A 22 5.116 -14.775 -6.686 1.00 33.51 H new ATOM 332 N VAL A 23 11.970 -12.038 -7.644 1.00 54.45 N ATOM 333 CA VAL A 23 13.134 -11.389 -8.235 1.00 52.34 C ATOM 334 C VAL A 23 12.902 -11.082 -9.711 1.00 23.22 C ATOM 335 O VAL A 23 12.357 -11.903 -10.448 1.00 73.04 O ATOM 336 CB VAL A 23 14.395 -12.262 -8.096 1.00 34.45 C ATOM 337 CG1 VAL A 23 15.606 -11.549 -8.675 1.00 41.45 C ATOM 338 CG2 VAL A 23 14.629 -12.629 -6.638 1.00 31.50 C ATOM 0 H VAL A 23 11.840 -13.010 -7.926 1.00 54.45 H new ATOM 0 HA VAL A 23 13.286 -10.456 -7.692 1.00 52.34 H new ATOM 0 HB VAL A 23 14.243 -13.182 -8.660 1.00 34.45 H new ATOM 0 HG11 VAL A 23 16.487 -12.182 -8.567 1.00 41.45 H new ATOM 0 HG12 VAL A 23 15.435 -11.341 -9.731 1.00 41.45 H new ATOM 0 HG13 VAL A 23 15.765 -10.612 -8.142 1.00 41.45 H new ATOM 0 HG21 VAL A 23 15.524 -13.246 -6.557 1.00 31.50 H new ATOM 0 HG22 VAL A 23 14.761 -11.720 -6.051 1.00 31.50 H new ATOM 0 HG23 VAL A 23 13.770 -13.184 -6.260 1.00 31.50 H new ATOM 348 N VAL A 24 13.322 -9.894 -10.136 1.00 35.53 N ATOM 349 CA VAL A 24 13.162 -9.479 -11.524 1.00 73.11 C ATOM 350 C VAL A 24 14.368 -8.678 -12.000 1.00 41.14 C ATOM 351 O VAL A 24 15.083 -8.078 -11.199 1.00 63.30 O ATOM 352 CB VAL A 24 11.889 -8.632 -11.714 1.00 3.05 C ATOM 353 CG1 VAL A 24 10.714 -9.514 -12.107 1.00 1.20 C ATOM 354 CG2 VAL A 24 11.578 -7.848 -10.447 1.00 61.43 C ATOM 0 H VAL A 24 13.775 -9.203 -9.539 1.00 35.53 H new ATOM 0 HA VAL A 24 13.076 -10.389 -12.118 1.00 73.11 H new ATOM 0 HB VAL A 24 12.063 -7.921 -12.521 1.00 3.05 H new ATOM 0 HG11 VAL A 24 9.824 -8.898 -12.237 1.00 1.20 H new ATOM 0 HG12 VAL A 24 10.940 -10.026 -13.042 1.00 1.20 H new ATOM 0 HG13 VAL A 24 10.534 -10.251 -11.324 1.00 1.20 H new ATOM 0 HG21 VAL A 24 10.676 -7.255 -10.598 1.00 61.43 H new ATOM 0 HG22 VAL A 24 11.423 -8.540 -9.620 1.00 61.43 H new ATOM 0 HG23 VAL A 24 12.412 -7.186 -10.215 1.00 61.43 H new ATOM 364 N ASN A 25 14.588 -8.672 -13.311 1.00 74.42 N ATOM 365 CA ASN A 25 15.708 -7.944 -13.895 1.00 63.44 C ATOM 366 C ASN A 25 15.256 -6.591 -14.436 1.00 34.42 C ATOM 367 O ASN A 25 14.154 -6.461 -14.971 1.00 64.24 O ATOM 368 CB ASN A 25 16.348 -8.766 -15.016 1.00 42.25 C ATOM 369 CG ASN A 25 17.849 -8.564 -15.097 1.00 51.51 C ATOM 370 OD1 ASN A 25 18.264 -7.365 -15.489 1.00 14.50 O flip ATOM 371 ND2 ASN A 25 18.626 -9.475 -14.810 1.00 51.52 N flip ATOM 0 H ASN A 25 14.005 -9.163 -13.989 1.00 74.42 H new ATOM 0 HA ASN A 25 16.446 -7.773 -13.111 1.00 63.44 H new ATOM 0 HB2 ASN A 25 16.135 -9.823 -14.855 1.00 42.25 H new ATOM 0 HB3 ASN A 25 15.895 -8.491 -15.969 1.00 42.25 H new ATOM 0 HD21 ASN A 25 18.263 -10.381 -14.513 1.00 51.52 H new ATOM 0 HD22 ASN A 25 19.633 -9.324 -14.869 1.00 51.52 H new ATOM 378 N CYS A 26 16.113 -5.586 -14.292 1.00 72.32 N ATOM 379 CA CYS A 26 15.803 -4.243 -14.765 1.00 52.44 C ATOM 380 C CYS A 26 16.493 -3.962 -16.098 1.00 35.45 C ATOM 381 O CYS A 26 17.714 -4.058 -16.208 1.00 60.04 O ATOM 382 CB CYS A 26 16.231 -3.203 -13.728 1.00 50.42 C ATOM 383 SG CYS A 26 14.844 -2.420 -12.843 1.00 70.34 S ATOM 0 H CYS A 26 17.028 -5.677 -13.851 1.00 72.32 H new ATOM 0 HA CYS A 26 14.725 -4.177 -14.913 1.00 52.44 H new ATOM 0 HB2 CYS A 26 16.889 -3.680 -13.001 1.00 50.42 H new ATOM 0 HB3 CYS A 26 16.814 -2.428 -14.226 1.00 50.42 H new ATOM 388 N GLY A 27 15.700 -3.615 -17.107 1.00 34.41 N ATOM 389 CA GLY A 27 16.251 -3.326 -18.418 1.00 31.51 C ATOM 390 C GLY A 27 16.801 -1.918 -18.518 1.00 4.34 C ATOM 391 O GLY A 27 16.185 -1.045 -19.129 1.00 62.13 O ATOM 0 H GLY A 27 14.686 -3.529 -17.040 1.00 34.41 H new ATOM 0 HA2 GLY A 27 17.045 -4.039 -18.640 1.00 31.51 H new ATOM 0 HA3 GLY A 27 15.477 -3.465 -19.173 1.00 31.51 H new ATOM 395 N SER A 28 17.964 -1.694 -17.914 1.00 22.23 N ATOM 396 CA SER A 28 18.595 -0.380 -17.933 1.00 1.35 C ATOM 397 C SER A 28 19.365 -0.165 -19.232 1.00 74.03 C ATOM 398 O SER A 28 20.235 -0.959 -19.590 1.00 14.44 O ATOM 399 CB SER A 28 19.538 -0.226 -16.737 1.00 55.33 C ATOM 400 OG SER A 28 20.463 -1.297 -16.677 1.00 4.24 O ATOM 0 H SER A 28 18.488 -2.406 -17.405 1.00 22.23 H new ATOM 0 HA SER A 28 17.810 0.373 -17.868 1.00 1.35 H new ATOM 0 HB2 SER A 28 20.075 0.719 -16.813 1.00 55.33 H new ATOM 0 HB3 SER A 28 18.958 -0.190 -15.815 1.00 55.33 H new ATOM 0 HG SER A 28 20.615 -1.649 -17.579 1.00 4.24 H new ATOM 406 N ALA A 29 19.037 0.914 -19.935 1.00 52.23 N ATOM 407 CA ALA A 29 19.697 1.236 -21.194 1.00 65.52 C ATOM 408 C ALA A 29 20.737 2.335 -21.004 1.00 21.33 C ATOM 409 O ALA A 29 21.940 2.084 -21.076 1.00 73.21 O ATOM 410 CB ALA A 29 18.671 1.652 -22.237 1.00 43.15 C ATOM 0 H ALA A 29 18.318 1.580 -19.654 1.00 52.23 H new ATOM 0 HA ALA A 29 20.212 0.342 -21.544 1.00 65.52 H new ATOM 0 HB1 ALA A 29 19.178 1.890 -23.172 1.00 43.15 H new ATOM 0 HB2 ALA A 29 17.969 0.835 -22.403 1.00 43.15 H new ATOM 0 HB3 ALA A 29 18.130 2.530 -21.885 1.00 43.15 H new ATOM 416 N ALA A 30 20.265 3.553 -20.761 1.00 5.24 N ATOM 417 CA ALA A 30 21.155 4.690 -20.559 1.00 12.25 C ATOM 418 C ALA A 30 21.241 5.064 -19.083 1.00 24.14 C ATOM 419 O ALA A 30 22.273 4.866 -18.442 1.00 72.02 O ATOM 420 CB ALA A 30 20.684 5.881 -21.380 1.00 14.33 C ATOM 0 H ALA A 30 19.272 3.778 -20.699 1.00 5.24 H new ATOM 0 HA ALA A 30 22.152 4.403 -20.893 1.00 12.25 H new ATOM 0 HB1 ALA A 30 21.358 6.723 -21.220 1.00 14.33 H new ATOM 0 HB2 ALA A 30 20.680 5.616 -22.437 1.00 14.33 H new ATOM 0 HB3 ALA A 30 19.676 6.159 -21.072 1.00 14.33 H new ATOM 426 N ASN A 31 20.151 5.606 -18.549 1.00 43.03 N ATOM 427 CA ASN A 31 20.105 6.009 -17.148 1.00 62.23 C ATOM 428 C ASN A 31 19.111 5.153 -16.369 1.00 0.41 C ATOM 429 O ASN A 31 18.944 5.321 -15.161 1.00 13.33 O ATOM 430 CB ASN A 31 19.724 7.486 -17.033 1.00 41.11 C ATOM 431 CG ASN A 31 18.729 7.911 -18.096 1.00 3.21 C ATOM 432 OD1 ASN A 31 17.582 7.244 -18.133 1.00 73.22 O flip ATOM 433 ND2 ASN A 31 18.990 8.829 -18.874 1.00 32.14 N flip ATOM 0 H ASN A 31 19.288 5.776 -19.065 1.00 43.03 H new ATOM 0 HA ASN A 31 21.097 5.863 -16.720 1.00 62.23 H new ATOM 0 HB2 ASN A 31 19.300 7.673 -16.047 1.00 41.11 H new ATOM 0 HB3 ASN A 31 20.622 8.098 -17.115 1.00 41.11 H new ATOM 0 HD21 ASN A 31 19.885 9.314 -18.809 1.00 32.14 H new ATOM 0 HD22 ASN A 31 18.311 9.105 -19.584 1.00 32.14 H new ATOM 440 N LYS A 32 18.454 4.235 -17.068 1.00 75.24 N ATOM 441 CA LYS A 32 17.477 3.351 -16.443 1.00 70.45 C ATOM 442 C LYS A 32 18.148 2.429 -15.430 1.00 73.21 C ATOM 443 O LYS A 32 17.481 1.652 -14.745 1.00 45.13 O ATOM 444 CB LYS A 32 16.757 2.519 -17.507 1.00 64.45 C ATOM 445 CG LYS A 32 15.727 3.304 -18.300 1.00 42.51 C ATOM 446 CD LYS A 32 14.759 4.035 -17.385 1.00 55.04 C ATOM 447 CE LYS A 32 13.474 4.402 -18.113 1.00 3.31 C ATOM 448 NZ LYS A 32 13.469 5.828 -18.543 1.00 71.13 N ATOM 0 H LYS A 32 18.580 4.083 -18.069 1.00 75.24 H new ATOM 0 HA LYS A 32 16.748 3.969 -15.919 1.00 70.45 H new ATOM 0 HB2 LYS A 32 17.495 2.107 -18.195 1.00 64.45 H new ATOM 0 HB3 LYS A 32 16.265 1.675 -17.024 1.00 64.45 H new ATOM 0 HG2 LYS A 32 16.233 4.023 -18.945 1.00 42.51 H new ATOM 0 HG3 LYS A 32 15.174 2.627 -18.950 1.00 42.51 H new ATOM 0 HD2 LYS A 32 14.525 3.407 -16.525 1.00 55.04 H new ATOM 0 HD3 LYS A 32 15.232 4.939 -17.001 1.00 55.04 H new ATOM 0 HE2 LYS A 32 13.354 3.759 -18.985 1.00 3.31 H new ATOM 0 HE3 LYS A 32 12.621 4.216 -17.460 1.00 3.31 H new ATOM 0 HZ1 LYS A 32 12.577 6.039 -19.035 1.00 71.13 H new ATOM 0 HZ2 LYS A 32 13.558 6.442 -17.709 1.00 71.13 H new ATOM 0 HZ3 LYS A 32 14.268 6.000 -19.186 1.00 71.13 H new ATOM 462 N LYS A 33 19.470 2.521 -15.338 1.00 60.51 N ATOM 463 CA LYS A 33 20.232 1.697 -14.406 1.00 53.34 C ATOM 464 C LYS A 33 20.264 2.333 -13.020 1.00 63.31 C ATOM 465 O LYS A 33 19.761 3.439 -12.821 1.00 31.30 O ATOM 466 CB LYS A 33 21.659 1.496 -14.921 1.00 10.24 C ATOM 467 CG LYS A 33 22.230 2.716 -15.622 1.00 42.23 C ATOM 468 CD LYS A 33 22.090 3.966 -14.770 1.00 3.22 C ATOM 469 CE LYS A 33 23.053 5.056 -15.217 1.00 14.15 C ATOM 470 NZ LYS A 33 22.832 6.329 -14.475 1.00 62.31 N ATOM 0 H LYS A 33 20.037 3.158 -15.898 1.00 60.51 H new ATOM 0 HA LYS A 33 19.740 0.727 -14.330 1.00 53.34 H new ATOM 0 HB2 LYS A 33 22.305 1.233 -14.083 1.00 10.24 H new ATOM 0 HB3 LYS A 33 21.672 0.652 -15.611 1.00 10.24 H new ATOM 0 HG2 LYS A 33 23.282 2.546 -15.850 1.00 42.23 H new ATOM 0 HG3 LYS A 33 21.718 2.863 -16.573 1.00 42.23 H new ATOM 0 HD2 LYS A 33 21.067 4.336 -14.830 1.00 3.22 H new ATOM 0 HD3 LYS A 33 22.278 3.719 -13.725 1.00 3.22 H new ATOM 0 HE2 LYS A 33 24.079 4.720 -15.064 1.00 14.15 H new ATOM 0 HE3 LYS A 33 22.931 5.233 -16.286 1.00 14.15 H new ATOM 0 HZ1 LYS A 33 23.749 6.772 -14.265 1.00 62.31 H new ATOM 0 HZ2 LYS A 33 22.260 6.975 -15.056 1.00 62.31 H new ATOM 0 HZ3 LYS A 33 22.332 6.130 -13.585 1.00 62.31 H new ATOM 484 N CYS A 34 20.861 1.628 -12.065 1.00 32.51 N ATOM 485 CA CYS A 34 20.960 2.123 -10.697 1.00 65.52 C ATOM 486 C CYS A 34 22.395 2.527 -10.368 1.00 73.22 C ATOM 487 O CYS A 34 23.344 2.060 -10.999 1.00 34.14 O ATOM 488 CB CYS A 34 20.480 1.056 -9.710 1.00 44.45 C ATOM 489 SG CYS A 34 18.791 1.329 -9.085 1.00 4.02 S ATOM 0 H CYS A 34 21.284 0.712 -12.213 1.00 32.51 H new ATOM 0 HA CYS A 34 20.323 3.003 -10.608 1.00 65.52 H new ATOM 0 HB2 CYS A 34 20.523 0.081 -10.196 1.00 44.45 H new ATOM 0 HB3 CYS A 34 21.168 1.022 -8.865 1.00 44.45 H new ATOM 494 N LYS A 35 22.545 3.398 -9.376 1.00 41.04 N ATOM 495 CA LYS A 35 23.862 3.865 -8.961 1.00 3.31 C ATOM 496 C LYS A 35 24.171 3.424 -7.534 1.00 12.33 C ATOM 497 O LYS A 35 25.330 3.389 -7.122 1.00 3.12 O ATOM 498 CB LYS A 35 23.941 5.390 -9.063 1.00 52.20 C ATOM 499 CG LYS A 35 24.690 5.880 -10.290 1.00 71.12 C ATOM 500 CD LYS A 35 24.018 5.422 -11.574 1.00 32.54 C ATOM 501 CE LYS A 35 25.033 4.901 -12.579 1.00 61.04 C ATOM 502 NZ LYS A 35 24.785 3.475 -12.931 1.00 0.32 N ATOM 0 H LYS A 35 21.770 3.795 -8.844 1.00 41.04 H new ATOM 0 HA LYS A 35 24.603 3.424 -9.628 1.00 3.31 H new ATOM 0 HB2 LYS A 35 22.930 5.797 -9.078 1.00 52.20 H new ATOM 0 HB3 LYS A 35 24.429 5.781 -8.170 1.00 52.20 H new ATOM 0 HG2 LYS A 35 24.743 6.969 -10.274 1.00 71.12 H new ATOM 0 HG3 LYS A 35 25.715 5.511 -10.263 1.00 71.12 H new ATOM 0 HD2 LYS A 35 23.294 4.639 -11.348 1.00 32.54 H new ATOM 0 HD3 LYS A 35 23.464 6.252 -12.012 1.00 32.54 H new ATOM 0 HE2 LYS A 35 24.995 5.510 -13.482 1.00 61.04 H new ATOM 0 HE3 LYS A 35 26.037 5.004 -12.167 1.00 61.04 H new ATOM 0 HZ1 LYS A 35 25.618 2.905 -12.679 1.00 0.32 H new ATOM 0 HZ2 LYS A 35 23.956 3.127 -12.408 1.00 0.32 H new ATOM 0 HZ3 LYS A 35 24.608 3.395 -13.953 1.00 0.32 H new ATOM 516 N SER A 36 23.126 3.087 -6.784 1.00 40.32 N ATOM 517 CA SER A 36 23.286 2.651 -5.402 1.00 72.42 C ATOM 518 C SER A 36 22.589 1.313 -5.171 1.00 63.12 C ATOM 519 O SER A 36 21.431 1.131 -5.547 1.00 21.44 O ATOM 520 CB SER A 36 22.724 3.703 -4.444 1.00 61.03 C ATOM 521 OG SER A 36 23.741 4.585 -4.003 1.00 2.33 O ATOM 0 H SER A 36 22.160 3.108 -7.111 1.00 40.32 H new ATOM 0 HA SER A 36 24.351 2.525 -5.208 1.00 72.42 H new ATOM 0 HB2 SER A 36 21.937 4.270 -4.942 1.00 61.03 H new ATOM 0 HB3 SER A 36 22.267 3.211 -3.585 1.00 61.03 H new ATOM 0 HG SER A 36 23.356 5.249 -3.393 1.00 2.33 H new ATOM 527 N ASP A 37 23.304 0.381 -4.551 1.00 70.51 N ATOM 528 CA ASP A 37 22.756 -0.941 -4.268 1.00 52.13 C ATOM 529 C ASP A 37 21.606 -0.850 -3.270 1.00 54.23 C ATOM 530 O ASP A 37 20.703 -1.687 -3.270 1.00 70.04 O ATOM 531 CB ASP A 37 23.848 -1.864 -3.724 1.00 55.34 C ATOM 532 CG ASP A 37 23.283 -3.132 -3.115 1.00 10.23 C ATOM 533 OD1 ASP A 37 23.345 -3.273 -1.875 1.00 62.43 O ATOM 534 OD2 ASP A 37 22.778 -3.982 -3.877 1.00 22.32 O ATOM 0 H ASP A 37 24.264 0.516 -4.235 1.00 70.51 H new ATOM 0 HA ASP A 37 22.373 -1.355 -5.200 1.00 52.13 H new ATOM 0 HB2 ASP A 37 24.534 -2.126 -4.530 1.00 55.34 H new ATOM 0 HB3 ASP A 37 24.429 -1.331 -2.972 1.00 55.34 H new ATOM 539 N ARG A 38 21.646 0.171 -2.420 1.00 52.14 N ATOM 540 CA ARG A 38 20.608 0.370 -1.416 1.00 3.13 C ATOM 541 C ARG A 38 19.391 1.063 -2.021 1.00 10.11 C ATOM 542 O ARG A 38 18.301 1.040 -1.447 1.00 45.53 O ATOM 543 CB ARG A 38 21.151 1.196 -0.248 1.00 51.52 C ATOM 544 CG ARG A 38 22.473 0.683 0.299 1.00 51.23 C ATOM 545 CD ARG A 38 23.639 1.540 -0.169 1.00 23.34 C ATOM 546 NE ARG A 38 24.817 0.736 -0.482 1.00 64.25 N ATOM 547 CZ ARG A 38 25.947 1.244 -0.962 1.00 24.15 C ATOM 548 NH1 ARG A 38 26.052 2.547 -1.180 1.00 52.43 N ATOM 549 NH2 ARG A 38 26.976 0.447 -1.222 1.00 43.53 N ATOM 0 H ARG A 38 22.386 0.873 -2.407 1.00 52.14 H new ATOM 0 HA ARG A 38 20.301 -0.609 -1.048 1.00 3.13 H new ATOM 0 HB2 ARG A 38 21.278 2.229 -0.573 1.00 51.52 H new ATOM 0 HB3 ARG A 38 20.414 1.203 0.555 1.00 51.52 H new ATOM 0 HG2 ARG A 38 22.439 0.676 1.388 1.00 51.23 H new ATOM 0 HG3 ARG A 38 22.626 -0.348 -0.022 1.00 51.23 H new ATOM 0 HD2 ARG A 38 23.342 2.106 -1.052 1.00 23.34 H new ATOM 0 HD3 ARG A 38 23.890 2.265 0.605 1.00 23.34 H new ATOM 0 HE ARG A 38 24.770 -0.271 -0.324 1.00 64.25 H new ATOM 0 HH11 ARG A 38 25.264 3.163 -0.979 1.00 52.43 H new ATOM 0 HH12 ARG A 38 26.921 2.934 -1.549 1.00 52.43 H new ATOM 0 HH21 ARG A 38 26.900 -0.556 -1.053 1.00 43.53 H new ATOM 0 HH22 ARG A 38 27.843 0.838 -1.590 1.00 43.53 H new ATOM 563 N HIS A 39 19.584 1.679 -3.183 1.00 70.00 N ATOM 564 CA HIS A 39 18.502 2.379 -3.866 1.00 71.34 C ATOM 565 C HIS A 39 17.275 1.482 -4.001 1.00 13.22 C ATOM 566 O HIS A 39 17.376 0.257 -3.923 1.00 4.42 O ATOM 567 CB HIS A 39 18.961 2.846 -5.248 1.00 74.31 C ATOM 568 CG HIS A 39 18.401 4.177 -5.647 1.00 22.42 C ATOM 569 ND1 HIS A 39 17.155 4.532 -6.037 1.00 72.32 N flip ATOM 570 CD2 HIS A 39 19.154 5.332 -5.674 1.00 71.05 C flip ATOM 571 CE1 HIS A 39 17.177 5.882 -6.290 1.00 3.33 C flip ATOM 572 NE2 HIS A 39 18.394 6.340 -6.063 1.00 33.41 N flip ATOM 0 H HIS A 39 20.479 1.708 -3.671 1.00 70.00 H new ATOM 0 HA HIS A 39 18.231 3.249 -3.268 1.00 71.34 H new ATOM 0 HB2 HIS A 39 20.050 2.900 -5.261 1.00 74.31 H new ATOM 0 HB3 HIS A 39 18.670 2.102 -5.989 1.00 74.31 H new ATOM 0 HD1 HIS A 39 16.350 3.913 -6.126 1.00 72.32 H new ATOM 0 HD2 HIS A 39 20.201 5.402 -5.417 1.00 71.05 H new ATOM 0 HE1 HIS A 39 16.335 6.473 -6.621 1.00 3.33 H new ATOM 580 N HIS A 40 16.115 2.100 -4.203 1.00 3.44 N ATOM 581 CA HIS A 40 14.868 1.358 -4.348 1.00 22.03 C ATOM 582 C HIS A 40 14.374 1.402 -5.791 1.00 2.55 C ATOM 583 O HIS A 40 14.711 2.316 -6.545 1.00 73.51 O ATOM 584 CB HIS A 40 13.800 1.926 -3.413 1.00 1.31 C ATOM 585 CG HIS A 40 13.219 3.223 -3.886 1.00 10.24 C ATOM 586 ND1 HIS A 40 13.783 4.252 -4.561 1.00 32.13 N flip ATOM 587 CD2 HIS A 40 11.904 3.580 -3.675 1.00 33.01 C flip ATOM 588 CE1 HIS A 40 12.808 5.201 -4.745 1.00 42.24 C flip ATOM 589 NE2 HIS A 40 11.683 4.771 -4.201 1.00 14.20 N flip ATOM 0 H HIS A 40 16.013 3.113 -4.270 1.00 3.44 H new ATOM 0 HA HIS A 40 15.059 0.319 -4.080 1.00 22.03 H new ATOM 0 HB2 HIS A 40 12.998 1.196 -3.305 1.00 1.31 H new ATOM 0 HB3 HIS A 40 14.235 2.071 -2.424 1.00 1.31 H new ATOM 0 HD2 HIS A 40 11.169 2.979 -3.160 1.00 33.01 H new ATOM 0 HE1 HIS A 40 12.939 6.146 -5.252 1.00 42.24 H new ATOM 0 HE2 HIS A 40 10.795 5.273 -4.189 1.00 14.20 H new ATOM 597 N CYS A 41 13.575 0.410 -6.168 1.00 11.30 N ATOM 598 CA CYS A 41 13.035 0.335 -7.520 1.00 62.31 C ATOM 599 C CYS A 41 11.526 0.109 -7.492 1.00 22.23 C ATOM 600 O CYS A 41 10.949 -0.156 -6.438 1.00 74.51 O ATOM 601 CB CYS A 41 13.716 -0.791 -8.301 1.00 72.22 C ATOM 602 SG CYS A 41 12.891 -2.408 -8.146 1.00 22.14 S ATOM 0 H CYS A 41 13.287 -0.353 -5.556 1.00 11.30 H new ATOM 0 HA CYS A 41 13.233 1.285 -8.017 1.00 62.31 H new ATOM 0 HB2 CYS A 41 13.756 -0.515 -9.355 1.00 72.22 H new ATOM 0 HB3 CYS A 41 14.746 -0.886 -7.957 1.00 72.22 H new ATOM 607 N GLU A 42 10.895 0.216 -8.657 1.00 3.01 N ATOM 608 CA GLU A 42 9.454 0.024 -8.765 1.00 31.02 C ATOM 609 C GLU A 42 9.117 -0.944 -9.896 1.00 0.42 C ATOM 610 O GLU A 42 9.774 -0.952 -10.937 1.00 4.32 O ATOM 611 CB GLU A 42 8.755 1.364 -9.000 1.00 54.44 C ATOM 612 CG GLU A 42 9.479 2.546 -8.378 1.00 51.43 C ATOM 613 CD GLU A 42 8.553 3.713 -8.091 1.00 61.44 C ATOM 614 OE1 GLU A 42 7.698 3.583 -7.191 1.00 31.35 O ATOM 615 OE2 GLU A 42 8.683 4.754 -8.767 1.00 43.43 O ATOM 0 H GLU A 42 11.359 0.434 -9.539 1.00 3.01 H new ATOM 0 HA GLU A 42 9.099 -0.403 -7.827 1.00 31.02 H new ATOM 0 HB2 GLU A 42 8.659 1.531 -10.073 1.00 54.44 H new ATOM 0 HB3 GLU A 42 7.745 1.313 -8.594 1.00 54.44 H new ATOM 0 HG2 GLU A 42 9.955 2.228 -7.450 1.00 51.43 H new ATOM 0 HG3 GLU A 42 10.274 2.874 -9.048 1.00 51.43 H new ATOM 622 N TYR A 43 8.089 -1.758 -9.683 1.00 43.21 N ATOM 623 CA TYR A 43 7.666 -2.732 -10.682 1.00 43.34 C ATOM 624 C TYR A 43 6.178 -2.588 -10.987 1.00 63.50 C ATOM 625 O TYR A 43 5.345 -2.592 -10.081 1.00 54.42 O ATOM 626 CB TYR A 43 7.965 -4.152 -10.199 1.00 51.02 C ATOM 627 CG TYR A 43 7.374 -5.228 -11.081 1.00 72.42 C ATOM 628 CD1 TYR A 43 6.141 -5.797 -10.785 1.00 54.45 C ATOM 629 CD2 TYR A 43 8.048 -5.678 -12.209 1.00 65.23 C ATOM 630 CE1 TYR A 43 5.597 -6.781 -11.588 1.00 12.11 C ATOM 631 CE2 TYR A 43 7.512 -6.661 -13.018 1.00 53.12 C ATOM 632 CZ TYR A 43 6.286 -7.209 -12.703 1.00 72.33 C ATOM 633 OH TYR A 43 5.748 -8.189 -13.506 1.00 24.42 O ATOM 0 H TYR A 43 7.533 -1.763 -8.828 1.00 43.21 H new ATOM 0 HA TYR A 43 8.226 -2.542 -11.598 1.00 43.34 H new ATOM 0 HB2 TYR A 43 9.045 -4.289 -10.147 1.00 51.02 H new ATOM 0 HB3 TYR A 43 7.579 -4.271 -9.187 1.00 51.02 H new ATOM 0 HD1 TYR A 43 5.599 -5.464 -9.912 1.00 54.45 H new ATOM 0 HD2 TYR A 43 9.009 -5.252 -12.458 1.00 65.23 H new ATOM 0 HE1 TYR A 43 4.638 -7.212 -11.344 1.00 12.11 H new ATOM 0 HE2 TYR A 43 8.050 -6.998 -13.892 1.00 53.12 H new ATOM 0 HH TYR A 43 6.359 -8.375 -14.250 1.00 24.42 H new ATOM 643 N ASP A 44 5.853 -2.464 -12.269 1.00 2.40 N ATOM 644 CA ASP A 44 4.466 -2.321 -12.696 1.00 11.14 C ATOM 645 C ASP A 44 3.796 -3.685 -12.830 1.00 53.30 C ATOM 646 O ASP A 44 3.898 -4.337 -13.868 1.00 64.03 O ATOM 647 CB ASP A 44 4.394 -1.570 -14.026 1.00 51.00 C ATOM 648 CG ASP A 44 3.096 -0.803 -14.189 1.00 20.44 C ATOM 649 OD1 ASP A 44 3.076 0.405 -13.872 1.00 64.31 O ATOM 650 OD2 ASP A 44 2.100 -1.411 -14.633 1.00 61.31 O ATOM 0 H ASP A 44 6.531 -2.460 -13.031 1.00 2.40 H new ATOM 0 HA ASP A 44 3.935 -1.748 -11.936 1.00 11.14 H new ATOM 0 HB2 ASP A 44 5.233 -0.877 -14.095 1.00 51.00 H new ATOM 0 HB3 ASP A 44 4.499 -2.280 -14.847 1.00 51.00 H new ATOM 655 N GLU A 45 3.111 -4.109 -11.772 1.00 51.25 N ATOM 656 CA GLU A 45 2.426 -5.396 -11.773 1.00 31.10 C ATOM 657 C GLU A 45 1.267 -5.396 -12.766 1.00 45.43 C ATOM 658 O GLU A 45 0.694 -6.442 -13.069 1.00 33.44 O ATOM 659 CB GLU A 45 1.909 -5.725 -10.371 1.00 4.54 C ATOM 660 CG GLU A 45 2.814 -6.666 -9.594 1.00 22.12 C ATOM 661 CD GLU A 45 2.692 -8.105 -10.055 1.00 64.44 C ATOM 662 OE1 GLU A 45 3.087 -9.009 -9.289 1.00 13.03 O ATOM 663 OE2 GLU A 45 2.204 -8.328 -11.183 1.00 35.24 O ATOM 0 H GLU A 45 3.016 -3.581 -10.905 1.00 51.25 H new ATOM 0 HA GLU A 45 3.143 -6.159 -12.077 1.00 31.10 H new ATOM 0 HB2 GLU A 45 1.794 -4.798 -9.809 1.00 4.54 H new ATOM 0 HB3 GLU A 45 0.919 -6.173 -10.454 1.00 4.54 H new ATOM 0 HG2 GLU A 45 3.849 -6.340 -9.702 1.00 22.12 H new ATOM 0 HG3 GLU A 45 2.570 -6.606 -8.533 1.00 22.12 H new ATOM 670 N HIS A 46 0.928 -4.213 -13.270 1.00 64.35 N ATOM 671 CA HIS A 46 -0.162 -4.075 -14.230 1.00 25.40 C ATOM 672 C HIS A 46 0.336 -4.304 -15.654 1.00 20.50 C ATOM 673 O HIS A 46 -0.350 -4.920 -16.471 1.00 22.33 O ATOM 674 CB HIS A 46 -0.797 -2.690 -14.116 1.00 51.51 C ATOM 675 CG HIS A 46 -0.964 -2.221 -12.703 1.00 64.22 C ATOM 676 ND1 HIS A 46 -0.045 -1.878 -11.770 1.00 61.22 N flip ATOM 677 CD2 HIS A 46 -2.195 -2.062 -12.103 1.00 60.32 C flip ATOM 678 CE1 HIS A 46 -0.731 -1.521 -10.635 1.00 25.22 C flip ATOM 679 NE2 HIS A 46 -2.027 -1.640 -10.863 1.00 41.15 N flip ATOM 0 H HIS A 46 1.392 -3.337 -13.030 1.00 64.35 H new ATOM 0 HA HIS A 46 -0.913 -4.831 -14.001 1.00 25.40 H new ATOM 0 HB2 HIS A 46 -0.182 -1.972 -14.658 1.00 51.51 H new ATOM 0 HB3 HIS A 46 -1.772 -2.706 -14.602 1.00 51.51 H new ATOM 0 HD2 HIS A 46 -3.148 -2.253 -12.574 1.00 60.32 H new ATOM 0 HE1 HIS A 46 -0.284 -1.196 -9.707 1.00 25.22 H new ATOM 0 HE2 HIS A 46 -2.771 -1.440 -10.195 1.00 41.15 H new ATOM 687 N HIS A 47 1.533 -3.804 -15.945 1.00 74.23 N ATOM 688 CA HIS A 47 2.122 -3.954 -17.271 1.00 72.32 C ATOM 689 C HIS A 47 3.178 -5.055 -17.275 1.00 21.32 C ATOM 690 O HIS A 47 3.816 -5.316 -18.295 1.00 55.45 O ATOM 691 CB HIS A 47 2.743 -2.634 -17.729 1.00 32.22 C ATOM 692 CG HIS A 47 1.741 -1.651 -18.252 1.00 4.34 C ATOM 693 ND1 HIS A 47 1.856 -1.043 -19.484 1.00 41.10 N ATOM 694 CD2 HIS A 47 0.601 -1.171 -17.702 1.00 61.41 C ATOM 695 CE1 HIS A 47 0.831 -0.231 -19.669 1.00 53.11 C ATOM 696 NE2 HIS A 47 0.054 -0.291 -18.603 1.00 11.15 N ATOM 0 H HIS A 47 2.114 -3.292 -15.281 1.00 74.23 H new ATOM 0 HA HIS A 47 1.329 -4.233 -17.964 1.00 72.32 H new ATOM 0 HB2 HIS A 47 3.279 -2.184 -16.893 1.00 32.22 H new ATOM 0 HB3 HIS A 47 3.479 -2.839 -18.506 1.00 32.22 H new ATOM 0 HD2 HIS A 47 0.197 -1.432 -16.735 1.00 61.41 H new ATOM 0 HE1 HIS A 47 0.658 0.379 -20.544 1.00 53.11 H new ATOM 0 HE2 HIS A 47 -0.812 0.232 -18.470 1.00 11.15 H new ATOM 704 N LYS A 48 3.359 -5.699 -16.126 1.00 41.44 N ATOM 705 CA LYS A 48 4.337 -6.772 -15.996 1.00 44.11 C ATOM 706 C LYS A 48 5.726 -6.295 -16.410 1.00 21.54 C ATOM 707 O LYS A 48 6.502 -7.050 -16.997 1.00 10.22 O ATOM 708 CB LYS A 48 3.924 -7.973 -16.849 1.00 73.22 C ATOM 709 CG LYS A 48 2.419 -8.138 -16.979 1.00 43.44 C ATOM 710 CD LYS A 48 1.765 -8.369 -15.628 1.00 14.02 C ATOM 711 CE LYS A 48 0.373 -7.758 -15.571 1.00 11.13 C ATOM 712 NZ LYS A 48 -0.506 -8.470 -14.603 1.00 33.33 N ATOM 0 H LYS A 48 2.840 -5.496 -15.271 1.00 41.44 H new ATOM 0 HA LYS A 48 4.372 -7.073 -14.949 1.00 44.11 H new ATOM 0 HB2 LYS A 48 4.357 -7.867 -17.844 1.00 73.22 H new ATOM 0 HB3 LYS A 48 4.344 -8.879 -16.413 1.00 73.22 H new ATOM 0 HG2 LYS A 48 1.993 -7.248 -17.443 1.00 43.44 H new ATOM 0 HG3 LYS A 48 2.200 -8.978 -17.639 1.00 43.44 H new ATOM 0 HD2 LYS A 48 1.702 -9.439 -15.431 1.00 14.02 H new ATOM 0 HD3 LYS A 48 2.386 -7.937 -14.843 1.00 14.02 H new ATOM 0 HE2 LYS A 48 0.449 -6.708 -15.289 1.00 11.13 H new ATOM 0 HE3 LYS A 48 -0.078 -7.790 -16.563 1.00 11.13 H new ATOM 0 HZ1 LYS A 48 -1.490 -8.437 -14.938 1.00 33.33 H new ATOM 0 HZ2 LYS A 48 -0.201 -9.461 -14.521 1.00 33.33 H new ATOM 0 HZ3 LYS A 48 -0.442 -8.010 -13.673 1.00 33.33 H new ATOM 726 N ARG A 49 6.033 -5.041 -16.098 1.00 43.52 N ATOM 727 CA ARG A 49 7.329 -4.464 -16.438 1.00 31.45 C ATOM 728 C ARG A 49 8.071 -4.017 -15.181 1.00 71.43 C ATOM 729 O ARG A 49 7.454 -3.666 -14.175 1.00 64.32 O ATOM 730 CB ARG A 49 7.150 -3.278 -17.387 1.00 25.03 C ATOM 731 CG ARG A 49 6.501 -2.068 -16.734 1.00 62.44 C ATOM 732 CD ARG A 49 7.373 -0.830 -16.866 1.00 2.53 C ATOM 733 NE ARG A 49 6.629 0.396 -16.588 1.00 74.22 N ATOM 734 CZ ARG A 49 7.165 1.610 -16.641 1.00 24.23 C ATOM 735 NH1 ARG A 49 8.444 1.760 -16.959 1.00 73.21 N ATOM 736 NH2 ARG A 49 6.423 2.677 -16.375 1.00 31.10 N ATOM 0 H ARG A 49 5.403 -4.404 -15.610 1.00 43.52 H new ATOM 0 HA ARG A 49 7.922 -5.232 -16.936 1.00 31.45 H new ATOM 0 HB2 ARG A 49 8.124 -2.989 -17.781 1.00 25.03 H new ATOM 0 HB3 ARG A 49 6.543 -3.591 -18.236 1.00 25.03 H new ATOM 0 HG2 ARG A 49 5.531 -1.882 -17.194 1.00 62.44 H new ATOM 0 HG3 ARG A 49 6.319 -2.276 -15.680 1.00 62.44 H new ATOM 0 HD2 ARG A 49 8.216 -0.906 -16.180 1.00 2.53 H new ATOM 0 HD3 ARG A 49 7.786 -0.783 -17.874 1.00 2.53 H new ATOM 0 HE ARG A 49 5.643 0.315 -16.339 1.00 74.22 H new ATOM 0 HH11 ARG A 49 9.018 0.942 -17.163 1.00 73.21 H new ATOM 0 HH12 ARG A 49 8.853 2.693 -16.999 1.00 73.21 H new ATOM 0 HH21 ARG A 49 5.439 2.566 -16.129 1.00 31.10 H new ATOM 0 HH22 ARG A 49 6.836 3.609 -16.416 1.00 31.10 H new ATOM 750 N VAL A 50 9.398 -4.034 -15.247 1.00 44.41 N ATOM 751 CA VAL A 50 10.225 -3.630 -14.116 1.00 11.31 C ATOM 752 C VAL A 50 10.901 -2.289 -14.380 1.00 71.02 C ATOM 753 O VAL A 50 11.312 -2.000 -15.504 1.00 71.32 O ATOM 754 CB VAL A 50 11.304 -4.684 -13.804 1.00 51.34 C ATOM 755 CG1 VAL A 50 11.592 -4.728 -12.312 1.00 3.14 C ATOM 756 CG2 VAL A 50 10.875 -6.051 -14.314 1.00 32.54 C ATOM 0 H VAL A 50 9.924 -4.323 -16.072 1.00 44.41 H new ATOM 0 HA VAL A 50 9.561 -3.536 -13.257 1.00 11.31 H new ATOM 0 HB VAL A 50 12.223 -4.402 -14.318 1.00 51.34 H new ATOM 0 HG11 VAL A 50 12.357 -5.478 -12.111 1.00 3.14 H new ATOM 0 HG12 VAL A 50 11.946 -3.752 -11.981 1.00 3.14 H new ATOM 0 HG13 VAL A 50 10.680 -4.986 -11.773 1.00 3.14 H new ATOM 0 HG21 VAL A 50 11.649 -6.784 -14.085 1.00 32.54 H new ATOM 0 HG22 VAL A 50 9.943 -6.344 -13.830 1.00 32.54 H new ATOM 0 HG23 VAL A 50 10.725 -6.006 -15.393 1.00 32.54 H new ATOM 766 N ASP A 51 11.013 -1.474 -13.337 1.00 41.34 N ATOM 767 CA ASP A 51 11.641 -0.163 -13.456 1.00 2.12 C ATOM 768 C ASP A 51 12.662 0.053 -12.343 1.00 63.12 C ATOM 769 O ASP A 51 12.477 -0.410 -11.217 1.00 54.42 O ATOM 770 CB ASP A 51 10.582 0.939 -13.414 1.00 11.53 C ATOM 771 CG ASP A 51 10.782 1.891 -12.250 1.00 70.52 C ATOM 772 OD1 ASP A 51 11.040 3.087 -12.499 1.00 43.00 O ATOM 773 OD2 ASP A 51 10.679 1.439 -11.091 1.00 25.33 O ATOM 0 H ASP A 51 10.677 -1.698 -12.400 1.00 41.34 H new ATOM 0 HA ASP A 51 12.160 -0.121 -14.414 1.00 2.12 H new ATOM 0 HB2 ASP A 51 10.609 1.501 -14.348 1.00 11.53 H new ATOM 0 HB3 ASP A 51 9.593 0.486 -13.343 1.00 11.53 H new ATOM 778 N CYS A 52 13.742 0.757 -12.666 1.00 53.42 N ATOM 779 CA CYS A 52 14.794 1.034 -11.696 1.00 32.33 C ATOM 780 C CYS A 52 15.013 2.536 -11.544 1.00 43.24 C ATOM 781 O CYS A 52 14.177 3.340 -11.957 1.00 24.40 O ATOM 782 CB CYS A 52 16.099 0.357 -12.120 1.00 34.20 C ATOM 783 SG CYS A 52 16.233 -1.386 -11.608 1.00 33.33 S ATOM 0 H CYS A 52 13.911 1.146 -13.593 1.00 53.42 H new ATOM 0 HA CYS A 52 14.480 0.632 -10.733 1.00 32.33 H new ATOM 0 HB2 CYS A 52 16.190 0.414 -13.205 1.00 34.20 H new ATOM 0 HB3 CYS A 52 16.937 0.913 -11.701 1.00 34.20 H new ATOM 788 N GLN A 53 16.143 2.907 -10.950 1.00 61.34 N ATOM 789 CA GLN A 53 16.472 4.312 -10.744 1.00 50.34 C ATOM 790 C GLN A 53 16.570 5.049 -12.076 1.00 41.21 C ATOM 791 O GLN A 53 17.536 4.881 -12.822 1.00 14.01 O ATOM 792 CB GLN A 53 17.789 4.443 -9.978 1.00 21.43 C ATOM 793 CG GLN A 53 18.425 5.819 -10.090 1.00 62.34 C ATOM 794 CD GLN A 53 19.901 5.810 -9.744 1.00 61.43 C ATOM 795 OE1 GLN A 53 20.281 6.001 -8.589 1.00 13.03 O ATOM 796 NE2 GLN A 53 20.743 5.586 -10.747 1.00 1.24 N ATOM 0 H GLN A 53 16.846 2.254 -10.603 1.00 61.34 H new ATOM 0 HA GLN A 53 15.672 4.764 -10.157 1.00 50.34 H new ATOM 0 HB2 GLN A 53 17.612 4.219 -8.926 1.00 21.43 H new ATOM 0 HB3 GLN A 53 18.491 3.696 -10.349 1.00 21.43 H new ATOM 0 HG2 GLN A 53 18.296 6.193 -11.106 1.00 62.34 H new ATOM 0 HG3 GLN A 53 17.905 6.511 -9.427 1.00 62.34 H new ATOM 0 HE21 GLN A 53 20.384 5.433 -11.689 1.00 1.24 H new ATOM 0 HE22 GLN A 53 21.748 5.567 -10.575 1.00 1.24 H new ATOM 805 N THR A 54 15.564 5.867 -12.370 1.00 31.10 N ATOM 806 CA THR A 54 15.536 6.629 -13.612 1.00 72.53 C ATOM 807 C THR A 54 15.367 8.119 -13.340 1.00 23.12 C ATOM 808 O THR A 54 14.769 8.529 -12.345 1.00 72.11 O ATOM 809 CB THR A 54 14.397 6.155 -14.536 1.00 5.12 C ATOM 810 OG1 THR A 54 14.001 7.218 -15.409 1.00 42.24 O ATOM 811 CG2 THR A 54 13.200 5.687 -13.723 1.00 0.24 C ATOM 0 H THR A 54 14.758 6.019 -11.764 1.00 31.10 H new ATOM 0 HA THR A 54 16.492 6.460 -14.108 1.00 72.53 H new ATOM 0 HB THR A 54 14.764 5.317 -15.128 1.00 5.12 H new ATOM 0 HG1 THR A 54 13.103 7.038 -15.758 1.00 42.24 H new ATOM 0 HG21 THR A 54 12.409 5.357 -14.397 1.00 0.24 H new ATOM 0 HG22 THR A 54 13.498 4.859 -13.080 1.00 0.24 H new ATOM 0 HG23 THR A 54 12.834 6.509 -13.108 1.00 0.24 H new ATOM 819 N PRO A 55 15.906 8.951 -14.243 1.00 60.04 N ATOM 820 CA PRO A 55 15.827 10.410 -14.122 1.00 72.33 C ATOM 821 C PRO A 55 14.411 10.933 -14.339 1.00 42.41 C ATOM 822 O PRO A 55 13.740 10.557 -15.300 1.00 14.12 O ATOM 823 CB PRO A 55 16.757 10.909 -15.231 1.00 22.34 C ATOM 824 CG PRO A 55 16.774 9.809 -16.235 1.00 71.40 C ATOM 825 CD PRO A 55 16.633 8.532 -15.453 1.00 65.21 C ATOM 0 HA PRO A 55 16.107 10.752 -13.126 1.00 72.33 H new ATOM 0 HB2 PRO A 55 16.390 11.838 -15.668 1.00 22.34 H new ATOM 0 HB3 PRO A 55 17.757 11.111 -14.848 1.00 22.34 H new ATOM 0 HG2 PRO A 55 15.959 9.921 -16.950 1.00 71.40 H new ATOM 0 HG3 PRO A 55 17.702 9.816 -16.806 1.00 71.40 H new ATOM 0 HD2 PRO A 55 16.080 7.777 -16.013 1.00 65.21 H new ATOM 0 HD3 PRO A 55 17.604 8.101 -15.209 1.00 65.21 H new ATOM 833 N VAL A 56 13.963 11.804 -13.440 1.00 41.34 N ATOM 834 CA VAL A 56 12.627 12.381 -13.535 1.00 4.24 C ATOM 835 C VAL A 56 12.619 13.828 -13.055 1.00 14.23 C ATOM 836 O VAL A 56 13.308 14.682 -13.612 1.00 51.11 O ATOM 837 CB VAL A 56 11.607 11.573 -12.711 1.00 65.51 C ATOM 838 CG1 VAL A 56 11.818 11.806 -11.223 1.00 33.33 C ATOM 839 CG2 VAL A 56 10.187 11.933 -13.120 1.00 64.03 C ATOM 0 H VAL A 56 14.505 12.125 -12.638 1.00 41.34 H new ATOM 0 HA VAL A 56 12.341 12.348 -14.586 1.00 4.24 H new ATOM 0 HB VAL A 56 11.761 10.513 -12.913 1.00 65.51 H new ATOM 0 HG11 VAL A 56 11.088 11.227 -10.657 1.00 33.33 H new ATOM 0 HG12 VAL A 56 12.824 11.493 -10.945 1.00 33.33 H new ATOM 0 HG13 VAL A 56 11.693 12.865 -10.999 1.00 33.33 H new ATOM 0 HG21 VAL A 56 9.480 11.353 -12.528 1.00 64.03 H new ATOM 0 HG22 VAL A 56 10.017 12.996 -12.949 1.00 64.03 H new ATOM 0 HG23 VAL A 56 10.045 11.709 -14.177 1.00 64.03 H new TER 849 VAL A 56