USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=15 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= -0.303 F(o=-0.88,f=-0.3) USER MOD Set 1.2: A 40 HIS :FLIP no HD1:sc= 0.0011 X(o=-0.77,f=-0.3) USER MOD Set 2.1: A 7 SER OG : rot -156:sc= 0.886 USER MOD Set 2.2: A 12 THR OG1 : rot -90:sc= 1.05 USER MOD Set 3.1: A 11 ASN : amide:sc= -2.12 K(o=-2,f=-4.4!) USER MOD Set 3.2: A 28 SER OG : rot 36:sc= 0.151 USER MOD Single : A 1 LYS N :NH3+ -142:sc= 0.0159 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= -0.103 X(o=-0.1,f=-0.0021) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 109:sc= 1.44 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.628 X(o=-0.63,f=-1) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN :FLIP amide:sc= 0 F(o=-1.4,f=0) USER MOD Single : A 31 ASN :FLIP amide:sc= -0.334 F(o=-1.1,f=-0.33) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -2.69 K(o=-2.7,f=-5.3!) USER MOD Single : A 47 HIS : no HE2:sc= 0.00793 X(o=0.0079,f=-0.37) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN :FLIP amide:sc= -3.02! C(o=-3.6!,f=-3!) USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.866 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.257 0.450 -0.704 1.00 35.34 N ATOM 2 CA LYS A 1 2.001 -0.014 -1.869 1.00 14.14 C ATOM 3 C LYS A 1 3.192 -0.868 -1.448 1.00 65.15 C ATOM 4 O LYS A 1 3.617 -0.833 -0.293 1.00 63.44 O ATOM 5 CB LYS A 1 2.481 1.178 -2.700 1.00 24.23 C ATOM 6 CG LYS A 1 2.456 0.925 -4.197 1.00 55.12 C ATOM 7 CD LYS A 1 2.235 2.211 -4.976 1.00 51.00 C ATOM 8 CE LYS A 1 0.764 2.419 -5.304 1.00 63.30 C ATOM 9 NZ LYS A 1 0.563 3.538 -6.266 1.00 22.50 N ATOM 0 H1 LYS A 1 0.239 0.436 -0.914 1.00 35.34 H new ATOM 0 H2 LYS A 1 1.453 -0.175 0.104 1.00 35.34 H new ATOM 0 H3 LYS A 1 1.548 1.420 -0.470 1.00 35.34 H new ATOM 0 HA LYS A 1 1.334 -0.627 -2.476 1.00 14.14 H new ATOM 0 HB2 LYS A 1 1.856 2.042 -2.476 1.00 24.23 H new ATOM 0 HB3 LYS A 1 3.497 1.434 -2.400 1.00 24.23 H new ATOM 0 HG2 LYS A 1 3.397 0.469 -4.506 1.00 55.12 H new ATOM 0 HG3 LYS A 1 1.664 0.214 -4.434 1.00 55.12 H new ATOM 0 HD2 LYS A 1 2.602 3.057 -4.395 1.00 51.00 H new ATOM 0 HD3 LYS A 1 2.814 2.182 -5.899 1.00 51.00 H new ATOM 0 HE2 LYS A 1 0.352 1.501 -5.723 1.00 63.30 H new ATOM 0 HE3 LYS A 1 0.213 2.625 -4.386 1.00 63.30 H new ATOM 0 HZ1 LYS A 1 -0.452 3.648 -6.464 1.00 22.50 H new ATOM 0 HZ2 LYS A 1 0.933 4.419 -5.856 1.00 22.50 H new ATOM 0 HZ3 LYS A 1 1.068 3.330 -7.151 1.00 22.50 H new ATOM 23 N PHE A 2 3.729 -1.633 -2.393 1.00 72.15 N ATOM 24 CA PHE A 2 4.872 -2.496 -2.121 1.00 45.20 C ATOM 25 C PHE A 2 6.183 -1.738 -2.311 1.00 41.12 C ATOM 26 O PHE A 2 6.190 -0.587 -2.746 1.00 31.01 O ATOM 27 CB PHE A 2 4.842 -3.722 -3.035 1.00 63.33 C ATOM 28 CG PHE A 2 5.332 -3.444 -4.428 1.00 24.44 C ATOM 29 CD1 PHE A 2 4.446 -3.083 -5.429 1.00 71.33 C ATOM 30 CD2 PHE A 2 6.680 -3.545 -4.735 1.00 11.32 C ATOM 31 CE1 PHE A 2 4.894 -2.826 -6.712 1.00 33.55 C ATOM 32 CE2 PHE A 2 7.133 -3.289 -6.015 1.00 5.41 C ATOM 33 CZ PHE A 2 6.239 -2.930 -7.005 1.00 22.32 C ATOM 0 H PHE A 2 3.390 -1.673 -3.354 1.00 72.15 H new ATOM 0 HA PHE A 2 4.809 -2.824 -1.083 1.00 45.20 H new ATOM 0 HB2 PHE A 2 5.453 -4.509 -2.594 1.00 63.33 H new ATOM 0 HB3 PHE A 2 3.822 -4.102 -3.086 1.00 63.33 H new ATOM 0 HD1 PHE A 2 3.393 -3.001 -5.205 1.00 71.33 H new ATOM 0 HD2 PHE A 2 7.384 -3.827 -3.966 1.00 11.32 H new ATOM 0 HE1 PHE A 2 4.193 -2.544 -7.483 1.00 33.55 H new ATOM 0 HE2 PHE A 2 8.186 -3.370 -6.241 1.00 5.41 H new ATOM 0 HZ PHE A 2 6.592 -2.731 -8.006 1.00 22.32 H new ATOM 43 N GLY A 3 7.292 -2.393 -1.981 1.00 61.02 N ATOM 44 CA GLY A 3 8.593 -1.766 -2.122 1.00 25.34 C ATOM 45 C GLY A 3 9.694 -2.771 -2.396 1.00 65.32 C ATOM 46 O GLY A 3 9.731 -3.843 -1.793 1.00 73.24 O ATOM 0 H GLY A 3 7.313 -3.346 -1.619 1.00 61.02 H new ATOM 0 HA2 GLY A 3 8.557 -1.040 -2.935 1.00 25.34 H new ATOM 0 HA3 GLY A 3 8.827 -1.214 -1.212 1.00 25.34 H new ATOM 50 N GLY A 4 10.595 -2.425 -3.311 1.00 61.32 N ATOM 51 CA GLY A 4 11.689 -3.317 -3.650 1.00 12.02 C ATOM 52 C GLY A 4 13.038 -2.628 -3.592 1.00 53.10 C ATOM 53 O GLY A 4 13.116 -1.423 -3.356 1.00 40.10 O ATOM 0 H GLY A 4 10.587 -1.543 -3.823 1.00 61.32 H new ATOM 0 HA2 GLY A 4 11.688 -4.165 -2.965 1.00 12.02 H new ATOM 0 HA3 GLY A 4 11.531 -3.716 -4.652 1.00 12.02 H new ATOM 57 N GLU A 5 14.102 -3.395 -3.806 1.00 41.04 N ATOM 58 CA GLU A 5 15.454 -2.850 -3.775 1.00 23.23 C ATOM 59 C GLU A 5 16.113 -2.949 -5.148 1.00 22.35 C ATOM 60 O GLU A 5 15.777 -3.822 -5.949 1.00 22.25 O ATOM 61 CB GLU A 5 16.301 -3.588 -2.736 1.00 22.41 C ATOM 62 CG GLU A 5 15.623 -3.724 -1.383 1.00 4.42 C ATOM 63 CD GLU A 5 16.397 -4.613 -0.429 1.00 30.00 C ATOM 64 OE1 GLU A 5 16.562 -5.812 -0.738 1.00 51.25 O ATOM 65 OE2 GLU A 5 16.837 -4.111 0.626 1.00 20.23 O ATOM 0 H GLU A 5 14.054 -4.395 -4.003 1.00 41.04 H new ATOM 0 HA GLU A 5 15.388 -1.798 -3.499 1.00 23.23 H new ATOM 0 HB2 GLU A 5 16.540 -4.582 -3.114 1.00 22.41 H new ATOM 0 HB3 GLU A 5 17.246 -3.059 -2.608 1.00 22.41 H new ATOM 0 HG2 GLU A 5 15.506 -2.736 -0.939 1.00 4.42 H new ATOM 0 HG3 GLU A 5 14.622 -4.132 -1.522 1.00 4.42 H new ATOM 72 N CYS A 6 17.053 -2.048 -5.413 1.00 20.24 N ATOM 73 CA CYS A 6 17.759 -2.032 -6.688 1.00 4.42 C ATOM 74 C CYS A 6 19.260 -2.214 -6.481 1.00 22.32 C ATOM 75 O CYS A 6 19.836 -1.680 -5.533 1.00 42.12 O ATOM 76 CB CYS A 6 17.491 -0.719 -7.426 1.00 44.31 C ATOM 77 SG CYS A 6 18.080 -0.702 -9.150 1.00 40.50 S ATOM 0 H CYS A 6 17.343 -1.319 -4.761 1.00 20.24 H new ATOM 0 HA CYS A 6 17.390 -2.862 -7.290 1.00 4.42 H new ATOM 0 HB2 CYS A 6 16.419 -0.522 -7.418 1.00 44.31 H new ATOM 0 HB3 CYS A 6 17.969 0.095 -6.882 1.00 44.31 H new ATOM 82 N SER A 7 19.887 -2.973 -7.374 1.00 42.22 N ATOM 83 CA SER A 7 21.320 -3.229 -7.288 1.00 61.31 C ATOM 84 C SER A 7 22.095 -2.302 -8.220 1.00 31.32 C ATOM 85 O SER A 7 21.556 -1.805 -9.209 1.00 73.14 O ATOM 86 CB SER A 7 21.620 -4.688 -7.637 1.00 23.44 C ATOM 87 OG SER A 7 20.476 -5.330 -8.173 1.00 24.53 O ATOM 0 H SER A 7 19.425 -3.421 -8.165 1.00 42.22 H new ATOM 0 HA SER A 7 21.638 -3.034 -6.264 1.00 61.31 H new ATOM 0 HB2 SER A 7 22.437 -4.732 -8.358 1.00 23.44 H new ATOM 0 HB3 SER A 7 21.953 -5.218 -6.744 1.00 23.44 H new ATOM 0 HG SER A 7 20.552 -6.298 -8.041 1.00 24.53 H new ATOM 93 N LEU A 8 23.363 -2.074 -7.896 1.00 51.13 N ATOM 94 CA LEU A 8 24.214 -1.207 -8.703 1.00 41.43 C ATOM 95 C LEU A 8 24.767 -1.957 -9.911 1.00 4.15 C ATOM 96 O LEU A 8 24.621 -1.515 -11.050 1.00 64.14 O ATOM 97 CB LEU A 8 25.365 -0.659 -7.858 1.00 0.43 C ATOM 98 CG LEU A 8 26.462 0.086 -8.619 1.00 41.12 C ATOM 99 CD1 LEU A 8 25.863 0.907 -9.751 1.00 64.41 C ATOM 100 CD2 LEU A 8 27.257 0.976 -7.675 1.00 13.41 C ATOM 0 H LEU A 8 23.824 -2.477 -7.081 1.00 51.13 H new ATOM 0 HA LEU A 8 23.607 -0.376 -9.062 1.00 41.43 H new ATOM 0 HB2 LEU A 8 24.950 0.014 -7.108 1.00 0.43 H new ATOM 0 HB3 LEU A 8 25.823 -1.490 -7.322 1.00 0.43 H new ATOM 0 HG LEU A 8 27.141 -0.649 -9.050 1.00 41.12 H new ATOM 0 HD11 LEU A 8 26.659 1.430 -10.281 1.00 64.41 H new ATOM 0 HD12 LEU A 8 25.340 0.246 -10.442 1.00 64.41 H new ATOM 0 HD13 LEU A 8 25.161 1.633 -9.342 1.00 64.41 H new ATOM 0 HD21 LEU A 8 28.033 1.498 -8.234 1.00 13.41 H new ATOM 0 HD22 LEU A 8 26.590 1.704 -7.214 1.00 13.41 H new ATOM 0 HD23 LEU A 8 27.718 0.364 -6.900 1.00 13.41 H new ATOM 112 N LYS A 9 25.402 -3.096 -9.653 1.00 13.30 N ATOM 113 CA LYS A 9 25.974 -3.911 -10.718 1.00 3.23 C ATOM 114 C LYS A 9 24.944 -4.894 -11.264 1.00 23.42 C ATOM 115 O LYS A 9 24.804 -5.052 -12.477 1.00 60.20 O ATOM 116 CB LYS A 9 27.199 -4.671 -10.203 1.00 72.35 C ATOM 117 CG LYS A 9 28.375 -3.772 -9.864 1.00 32.12 C ATOM 118 CD LYS A 9 28.880 -4.024 -8.453 1.00 50.20 C ATOM 119 CE LYS A 9 30.169 -3.265 -8.179 1.00 3.10 C ATOM 120 NZ LYS A 9 30.723 -3.581 -6.833 1.00 44.43 N ATOM 0 H LYS A 9 25.533 -3.475 -8.715 1.00 13.30 H new ATOM 0 HA LYS A 9 26.279 -3.247 -11.527 1.00 3.23 H new ATOM 0 HB2 LYS A 9 26.918 -5.237 -9.315 1.00 72.35 H new ATOM 0 HB3 LYS A 9 27.511 -5.394 -10.957 1.00 72.35 H new ATOM 0 HG2 LYS A 9 29.182 -3.943 -10.576 1.00 32.12 H new ATOM 0 HG3 LYS A 9 28.077 -2.728 -9.964 1.00 32.12 H new ATOM 0 HD2 LYS A 9 28.119 -3.722 -7.734 1.00 50.20 H new ATOM 0 HD3 LYS A 9 29.048 -5.092 -8.311 1.00 50.20 H new ATOM 0 HE2 LYS A 9 30.906 -3.513 -8.943 1.00 3.10 H new ATOM 0 HE3 LYS A 9 29.982 -2.194 -8.253 1.00 3.10 H new ATOM 0 HZ1 LYS A 9 31.601 -3.044 -6.684 1.00 44.43 H new ATOM 0 HZ2 LYS A 9 30.030 -3.321 -6.103 1.00 44.43 H new ATOM 0 HZ3 LYS A 9 30.925 -4.599 -6.771 1.00 44.43 H new ATOM 134 N HIS A 10 24.224 -5.553 -10.361 1.00 5.22 N ATOM 135 CA HIS A 10 23.205 -6.520 -10.753 1.00 3.22 C ATOM 136 C HIS A 10 21.859 -5.834 -10.964 1.00 73.31 C ATOM 137 O HIS A 10 20.811 -6.477 -10.922 1.00 72.32 O ATOM 138 CB HIS A 10 23.073 -7.612 -9.691 1.00 65.33 C ATOM 139 CG HIS A 10 24.369 -8.287 -9.362 1.00 45.01 C ATOM 140 ND1 HIS A 10 24.690 -9.555 -9.799 1.00 41.11 N ATOM 141 CD2 HIS A 10 25.429 -7.862 -8.635 1.00 42.02 C ATOM 142 CE1 HIS A 10 25.890 -9.881 -9.354 1.00 23.33 C ATOM 143 NE2 HIS A 10 26.361 -8.871 -8.645 1.00 13.10 N ATOM 0 H HIS A 10 24.328 -5.435 -9.353 1.00 5.22 H new ATOM 0 HA HIS A 10 23.513 -6.975 -11.694 1.00 3.22 H new ATOM 0 HB2 HIS A 10 22.659 -7.175 -8.782 1.00 65.33 H new ATOM 0 HB3 HIS A 10 22.361 -8.361 -10.038 1.00 65.33 H new ATOM 0 HD2 HIS A 10 25.524 -6.907 -8.139 1.00 42.02 H new ATOM 0 HE1 HIS A 10 26.400 -10.815 -9.539 1.00 23.33 H new ATOM 0 HE2 HIS A 10 27.269 -8.845 -8.181 1.00 13.10 H new ATOM 151 N ASN A 11 21.896 -4.525 -11.190 1.00 74.14 N ATOM 152 CA ASN A 11 20.678 -3.752 -11.407 1.00 30.22 C ATOM 153 C ASN A 11 19.468 -4.671 -11.546 1.00 60.03 C ATOM 154 O ASN A 11 19.051 -5.004 -12.656 1.00 50.33 O ATOM 155 CB ASN A 11 20.817 -2.881 -12.657 1.00 5.13 C ATOM 156 CG ASN A 11 19.647 -1.933 -12.835 1.00 32.53 C ATOM 157 OD1 ASN A 11 19.322 -1.155 -11.938 1.00 33.31 O ATOM 158 ND2 ASN A 11 19.007 -1.996 -13.997 1.00 11.23 N ATOM 0 H ASN A 11 22.756 -3.977 -11.228 1.00 74.14 H new ATOM 0 HA ASN A 11 20.526 -3.109 -10.540 1.00 30.22 H new ATOM 0 HB2 ASN A 11 21.741 -2.306 -12.595 1.00 5.13 H new ATOM 0 HB3 ASN A 11 20.899 -3.521 -13.535 1.00 5.13 H new ATOM 0 HD21 ASN A 11 18.211 -1.384 -14.175 1.00 11.23 H new ATOM 0 HD22 ASN A 11 19.312 -2.657 -14.712 1.00 11.23 H new ATOM 165 N THR A 12 18.907 -5.078 -10.412 1.00 21.32 N ATOM 166 CA THR A 12 17.746 -5.959 -10.407 1.00 13.25 C ATOM 167 C THR A 12 16.656 -5.426 -9.483 1.00 51.14 C ATOM 168 O THR A 12 16.910 -4.571 -8.635 1.00 3.24 O ATOM 169 CB THR A 12 18.124 -7.385 -9.965 1.00 62.33 C ATOM 170 OG1 THR A 12 19.198 -7.337 -9.019 1.00 52.30 O ATOM 171 CG2 THR A 12 18.534 -8.231 -11.162 1.00 33.04 C ATOM 0 H THR A 12 19.238 -4.811 -9.485 1.00 21.32 H new ATOM 0 HA THR A 12 17.370 -5.991 -11.429 1.00 13.25 H new ATOM 0 HB THR A 12 17.250 -7.841 -9.499 1.00 62.33 H new ATOM 0 HG1 THR A 12 20.054 -7.374 -9.494 1.00 52.30 H new ATOM 0 HG21 THR A 12 18.797 -9.234 -10.826 1.00 33.04 H new ATOM 0 HG22 THR A 12 17.705 -8.290 -11.867 1.00 33.04 H new ATOM 0 HG23 THR A 12 19.395 -7.776 -11.652 1.00 33.04 H new ATOM 179 N CYS A 13 15.441 -5.936 -9.654 1.00 30.44 N ATOM 180 CA CYS A 13 14.311 -5.512 -8.836 1.00 23.35 C ATOM 181 C CYS A 13 13.738 -6.687 -8.048 1.00 61.35 C ATOM 182 O CYS A 13 13.406 -7.728 -8.617 1.00 54.33 O ATOM 183 CB CYS A 13 13.222 -4.893 -9.714 1.00 64.21 C ATOM 184 SG CYS A 13 13.482 -3.129 -10.087 1.00 15.12 S ATOM 0 H CYS A 13 15.214 -6.644 -10.352 1.00 30.44 H new ATOM 0 HA CYS A 13 14.668 -4.763 -8.129 1.00 23.35 H new ATOM 0 HB2 CYS A 13 13.167 -5.447 -10.651 1.00 64.21 H new ATOM 0 HB3 CYS A 13 12.259 -5.010 -9.217 1.00 64.21 H new ATOM 189 N THR A 14 13.625 -6.514 -6.735 1.00 52.12 N ATOM 190 CA THR A 14 13.093 -7.559 -5.869 1.00 42.34 C ATOM 191 C THR A 14 12.014 -7.009 -4.943 1.00 65.10 C ATOM 192 O THR A 14 12.293 -6.190 -4.067 1.00 22.22 O ATOM 193 CB THR A 14 14.204 -8.203 -5.019 1.00 63.22 C ATOM 194 OG1 THR A 14 15.292 -8.607 -5.859 1.00 11.52 O ATOM 195 CG2 THR A 14 13.672 -9.407 -4.256 1.00 45.03 C ATOM 0 H THR A 14 13.895 -5.660 -6.248 1.00 52.12 H new ATOM 0 HA THR A 14 12.657 -8.318 -6.519 1.00 42.34 H new ATOM 0 HB THR A 14 14.556 -7.463 -4.300 1.00 63.22 H new ATOM 0 HG1 THR A 14 15.995 -9.014 -5.311 1.00 11.52 H new ATOM 0 HG21 THR A 14 14.474 -9.845 -3.663 1.00 45.03 H new ATOM 0 HG22 THR A 14 12.864 -9.092 -3.596 1.00 45.03 H new ATOM 0 HG23 THR A 14 13.296 -10.148 -4.962 1.00 45.03 H new ATOM 203 N TYR A 15 10.783 -7.465 -5.142 1.00 14.44 N ATOM 204 CA TYR A 15 9.661 -7.017 -4.325 1.00 1.35 C ATOM 205 C TYR A 15 8.837 -8.203 -3.833 1.00 40.13 C ATOM 206 O TYR A 15 8.731 -9.225 -4.513 1.00 53.51 O ATOM 207 CB TYR A 15 8.773 -6.059 -5.121 1.00 20.20 C ATOM 208 CG TYR A 15 8.068 -6.715 -6.286 1.00 71.45 C ATOM 209 CD1 TYR A 15 6.687 -6.867 -6.292 1.00 53.31 C ATOM 210 CD2 TYR A 15 8.783 -7.185 -7.381 1.00 53.05 C ATOM 211 CE1 TYR A 15 6.038 -7.466 -7.354 1.00 60.34 C ATOM 212 CE2 TYR A 15 8.142 -7.784 -8.449 1.00 24.33 C ATOM 213 CZ TYR A 15 6.770 -7.923 -8.430 1.00 41.14 C ATOM 214 OH TYR A 15 6.129 -8.521 -9.491 1.00 53.30 O ATOM 0 H TYR A 15 10.536 -8.144 -5.862 1.00 14.44 H new ATOM 0 HA TYR A 15 10.063 -6.493 -3.458 1.00 1.35 H new ATOM 0 HB2 TYR A 15 8.028 -5.627 -4.453 1.00 20.20 H new ATOM 0 HB3 TYR A 15 9.383 -5.236 -5.493 1.00 20.20 H new ATOM 0 HD1 TYR A 15 6.111 -6.510 -5.451 1.00 53.31 H new ATOM 0 HD2 TYR A 15 9.858 -7.080 -7.398 1.00 53.05 H new ATOM 0 HE1 TYR A 15 4.964 -7.576 -7.342 1.00 60.34 H new ATOM 0 HE2 TYR A 15 8.712 -8.141 -9.294 1.00 24.33 H new ATOM 0 HH TYR A 15 6.158 -7.926 -10.269 1.00 53.30 H new ATOM 224 N LEU A 16 8.255 -8.060 -2.648 1.00 13.41 N ATOM 225 CA LEU A 16 7.438 -9.118 -2.064 1.00 24.14 C ATOM 226 C LEU A 16 6.022 -8.624 -1.787 1.00 3.54 C ATOM 227 O LEU A 16 5.828 -7.534 -1.247 1.00 33.34 O ATOM 228 CB LEU A 16 8.076 -9.625 -0.769 1.00 21.10 C ATOM 229 CG LEU A 16 8.113 -8.633 0.394 1.00 32.54 C ATOM 230 CD1 LEU A 16 7.024 -8.957 1.406 1.00 40.42 C ATOM 231 CD2 LEU A 16 9.481 -8.643 1.060 1.00 43.41 C ATOM 0 H LEU A 16 8.333 -7.222 -2.072 1.00 13.41 H new ATOM 0 HA LEU A 16 7.383 -9.938 -2.781 1.00 24.14 H new ATOM 0 HB2 LEU A 16 7.535 -10.514 -0.445 1.00 21.10 H new ATOM 0 HB3 LEU A 16 9.098 -9.936 -0.988 1.00 21.10 H new ATOM 0 HG LEU A 16 7.930 -7.633 -0.000 1.00 32.54 H new ATOM 0 HD11 LEU A 16 7.065 -8.241 2.227 1.00 40.42 H new ATOM 0 HD12 LEU A 16 6.049 -8.899 0.922 1.00 40.42 H new ATOM 0 HD13 LEU A 16 7.177 -9.964 1.795 1.00 40.42 H new ATOM 0 HD21 LEU A 16 9.489 -7.931 1.885 1.00 43.41 H new ATOM 0 HD22 LEU A 16 9.693 -9.642 1.440 1.00 43.41 H new ATOM 0 HD23 LEU A 16 10.242 -8.363 0.332 1.00 43.41 H new ATOM 243 N LYS A 17 5.036 -9.432 -2.158 1.00 74.12 N ATOM 244 CA LYS A 17 3.636 -9.080 -1.947 1.00 45.22 C ATOM 245 C LYS A 17 2.934 -10.129 -1.091 1.00 5.44 C ATOM 246 O LYS A 17 2.454 -11.140 -1.600 1.00 63.21 O ATOM 247 CB LYS A 17 2.917 -8.938 -3.290 1.00 52.04 C ATOM 248 CG LYS A 17 1.474 -8.481 -3.162 1.00 41.21 C ATOM 249 CD LYS A 17 0.916 -8.014 -4.496 1.00 63.12 C ATOM 250 CE LYS A 17 -0.397 -7.268 -4.321 1.00 15.03 C ATOM 251 NZ LYS A 17 -0.201 -5.792 -4.322 1.00 14.21 N ATOM 0 H LYS A 17 5.180 -10.337 -2.607 1.00 74.12 H new ATOM 0 HA LYS A 17 3.602 -8.126 -1.421 1.00 45.22 H new ATOM 0 HB2 LYS A 17 3.461 -8.226 -3.910 1.00 52.04 H new ATOM 0 HB3 LYS A 17 2.941 -9.896 -3.809 1.00 52.04 H new ATOM 0 HG2 LYS A 17 0.865 -9.300 -2.778 1.00 41.21 H new ATOM 0 HG3 LYS A 17 1.411 -7.670 -2.436 1.00 41.21 H new ATOM 0 HD2 LYS A 17 1.641 -7.366 -4.988 1.00 63.12 H new ATOM 0 HD3 LYS A 17 0.763 -8.874 -5.148 1.00 63.12 H new ATOM 0 HE2 LYS A 17 -1.081 -7.544 -5.123 1.00 15.03 H new ATOM 0 HE3 LYS A 17 -0.865 -7.572 -3.385 1.00 15.03 H new ATOM 0 HZ1 LYS A 17 -1.120 -5.320 -4.200 1.00 14.21 H new ATOM 0 HZ2 LYS A 17 0.432 -5.525 -3.541 1.00 14.21 H new ATOM 0 HZ3 LYS A 17 0.222 -5.499 -5.226 1.00 14.21 H new ATOM 265 N GLY A 18 2.877 -9.879 0.214 1.00 24.13 N ATOM 266 CA GLY A 18 2.231 -10.811 1.120 1.00 11.40 C ATOM 267 C GLY A 18 3.226 -11.616 1.931 1.00 23.12 C ATOM 268 O GLY A 18 3.706 -11.160 2.969 1.00 74.55 O ATOM 0 H GLY A 18 3.266 -9.048 0.660 1.00 24.13 H new ATOM 0 HA2 GLY A 18 1.577 -10.261 1.796 1.00 11.40 H new ATOM 0 HA3 GLY A 18 1.599 -11.490 0.548 1.00 11.40 H new ATOM 272 N GLY A 19 3.537 -12.819 1.458 1.00 23.21 N ATOM 273 CA GLY A 19 4.479 -13.672 2.160 1.00 11.41 C ATOM 274 C GLY A 19 5.436 -14.376 1.219 1.00 2.03 C ATOM 275 O GLY A 19 5.892 -15.485 1.500 1.00 3.53 O ATOM 0 H GLY A 19 3.154 -13.218 0.601 1.00 23.21 H new ATOM 0 HA2 GLY A 19 5.048 -13.072 2.870 1.00 11.41 H new ATOM 0 HA3 GLY A 19 3.930 -14.415 2.738 1.00 11.41 H new ATOM 279 N LYS A 20 5.741 -13.733 0.097 1.00 2.34 N ATOM 280 CA LYS A 20 6.650 -14.304 -0.890 1.00 1.54 C ATOM 281 C LYS A 20 7.426 -13.207 -1.613 1.00 31.41 C ATOM 282 O LYS A 20 6.884 -12.144 -1.911 1.00 10.02 O ATOM 283 CB LYS A 20 5.872 -15.146 -1.903 1.00 12.21 C ATOM 284 CG LYS A 20 5.706 -16.597 -1.488 1.00 21.42 C ATOM 285 CD LYS A 20 6.991 -17.384 -1.686 1.00 31.13 C ATOM 286 CE LYS A 20 7.776 -17.505 -0.389 1.00 2.44 C ATOM 287 NZ LYS A 20 7.719 -18.885 0.168 1.00 1.52 N ATOM 0 H LYS A 20 5.372 -12.815 -0.152 1.00 2.34 H new ATOM 0 HA LYS A 20 7.361 -14.943 -0.366 1.00 1.54 H new ATOM 0 HB2 LYS A 20 4.887 -14.704 -2.050 1.00 12.21 H new ATOM 0 HB3 LYS A 20 6.385 -15.108 -2.864 1.00 12.21 H new ATOM 0 HG2 LYS A 20 5.407 -16.645 -0.441 1.00 21.42 H new ATOM 0 HG3 LYS A 20 4.905 -17.054 -2.070 1.00 21.42 H new ATOM 0 HD2 LYS A 20 6.755 -18.379 -2.064 1.00 31.13 H new ATOM 0 HD3 LYS A 20 7.606 -16.894 -2.441 1.00 31.13 H new ATOM 0 HE2 LYS A 20 8.815 -17.228 -0.566 1.00 2.44 H new ATOM 0 HE3 LYS A 20 7.379 -16.801 0.343 1.00 2.44 H new ATOM 0 HZ1 LYS A 20 8.266 -18.926 1.052 1.00 1.52 H new ATOM 0 HZ2 LYS A 20 6.730 -19.141 0.361 1.00 1.52 H new ATOM 0 HZ3 LYS A 20 8.121 -19.554 -0.519 1.00 1.52 H new ATOM 301 N ASN A 21 8.697 -13.475 -1.893 1.00 62.14 N ATOM 302 CA ASN A 21 9.547 -12.511 -2.583 1.00 21.20 C ATOM 303 C ASN A 21 9.571 -12.783 -4.084 1.00 23.30 C ATOM 304 O ASN A 21 9.598 -13.936 -4.517 1.00 10.14 O ATOM 305 CB ASN A 21 10.969 -12.560 -2.021 1.00 65.54 C ATOM 306 CG ASN A 21 11.183 -11.563 -0.900 1.00 2.53 C ATOM 307 OD1 ASN A 21 10.701 -11.754 0.217 1.00 53.14 O ATOM 308 ND2 ASN A 21 11.909 -10.490 -1.193 1.00 24.04 N ATOM 0 H ASN A 21 9.161 -14.351 -1.653 1.00 62.14 H new ATOM 0 HA ASN A 21 9.133 -11.516 -2.419 1.00 21.20 H new ATOM 0 HB2 ASN A 21 11.177 -13.565 -1.654 1.00 65.54 H new ATOM 0 HB3 ASN A 21 11.680 -12.360 -2.822 1.00 65.54 H new ATOM 0 HD21 ASN A 21 12.086 -9.784 -0.479 1.00 24.04 H new ATOM 0 HD22 ASN A 21 12.289 -10.372 -2.132 1.00 24.04 H new ATOM 315 N HIS A 22 9.562 -11.714 -4.874 1.00 23.20 N ATOM 316 CA HIS A 22 9.584 -11.837 -6.327 1.00 64.32 C ATOM 317 C HIS A 22 10.822 -11.163 -6.911 1.00 5.03 C ATOM 318 O HIS A 22 11.109 -10.004 -6.612 1.00 43.43 O ATOM 319 CB HIS A 22 8.322 -11.222 -6.932 1.00 32.25 C ATOM 320 CG HIS A 22 7.062 -11.928 -6.534 1.00 22.22 C ATOM 321 ND1 HIS A 22 6.368 -12.764 -7.383 1.00 20.45 N ATOM 322 CD2 HIS A 22 6.373 -11.920 -5.369 1.00 31.31 C ATOM 323 CE1 HIS A 22 5.305 -13.239 -6.758 1.00 3.15 C ATOM 324 NE2 HIS A 22 5.285 -12.742 -5.534 1.00 24.43 N ATOM 0 H HIS A 22 9.540 -10.753 -4.532 1.00 23.20 H new ATOM 0 HA HIS A 22 9.617 -12.898 -6.576 1.00 64.32 H new ATOM 0 HB2 HIS A 22 8.255 -10.177 -6.628 1.00 32.25 H new ATOM 0 HB3 HIS A 22 8.407 -11.233 -8.019 1.00 32.25 H new ATOM 0 HD2 HIS A 22 6.631 -11.370 -4.476 1.00 31.31 H new ATOM 0 HE1 HIS A 22 4.577 -13.918 -7.176 1.00 3.15 H new ATOM 0 HE2 HIS A 22 4.577 -12.937 -4.826 1.00 24.43 H new ATOM 332 N VAL A 23 11.553 -11.897 -7.744 1.00 23.34 N ATOM 333 CA VAL A 23 12.760 -11.370 -8.369 1.00 63.41 C ATOM 334 C VAL A 23 12.518 -11.036 -9.837 1.00 33.24 C ATOM 335 O VAL A 23 11.910 -11.816 -10.570 1.00 62.31 O ATOM 336 CB VAL A 23 13.927 -12.370 -8.268 1.00 23.51 C ATOM 337 CG1 VAL A 23 13.484 -13.755 -8.714 1.00 21.50 C ATOM 338 CG2 VAL A 23 15.113 -11.890 -9.091 1.00 71.22 C ATOM 0 H VAL A 23 11.330 -12.858 -8.002 1.00 23.34 H new ATOM 0 HA VAL A 23 13.023 -10.460 -7.830 1.00 63.41 H new ATOM 0 HB VAL A 23 14.239 -12.433 -7.226 1.00 23.51 H new ATOM 0 HG11 VAL A 23 14.322 -14.448 -8.636 1.00 21.50 H new ATOM 0 HG12 VAL A 23 12.668 -14.099 -8.078 1.00 21.50 H new ATOM 0 HG13 VAL A 23 13.144 -13.713 -9.749 1.00 21.50 H new ATOM 0 HG21 VAL A 23 15.928 -12.609 -9.008 1.00 71.22 H new ATOM 0 HG22 VAL A 23 14.817 -11.796 -10.136 1.00 71.22 H new ATOM 0 HG23 VAL A 23 15.445 -10.920 -8.720 1.00 71.22 H new ATOM 348 N VAL A 24 12.997 -9.871 -10.260 1.00 0.34 N ATOM 349 CA VAL A 24 12.834 -9.433 -11.641 1.00 11.13 C ATOM 350 C VAL A 24 14.040 -8.626 -12.108 1.00 3.05 C ATOM 351 O VAL A 24 14.727 -7.996 -11.304 1.00 71.23 O ATOM 352 CB VAL A 24 11.562 -8.581 -11.813 1.00 44.10 C ATOM 353 CG1 VAL A 24 10.358 -9.468 -12.086 1.00 34.44 C ATOM 354 CG2 VAL A 24 11.331 -7.716 -10.583 1.00 55.13 C ATOM 0 H VAL A 24 13.501 -9.213 -9.666 1.00 0.34 H new ATOM 0 HA VAL A 24 12.745 -10.333 -12.250 1.00 11.13 H new ATOM 0 HB VAL A 24 11.699 -7.923 -12.671 1.00 44.10 H new ATOM 0 HG11 VAL A 24 9.469 -8.848 -12.205 1.00 34.44 H new ATOM 0 HG12 VAL A 24 10.527 -10.039 -12.999 1.00 34.44 H new ATOM 0 HG13 VAL A 24 10.214 -10.153 -11.251 1.00 34.44 H new ATOM 0 HG21 VAL A 24 10.429 -7.121 -10.721 1.00 55.13 H new ATOM 0 HG22 VAL A 24 11.214 -8.353 -9.707 1.00 55.13 H new ATOM 0 HG23 VAL A 24 12.184 -7.053 -10.439 1.00 55.13 H new ATOM 364 N ASN A 25 14.292 -8.650 -13.412 1.00 41.34 N ATOM 365 CA ASN A 25 15.416 -7.920 -13.987 1.00 44.11 C ATOM 366 C ASN A 25 14.975 -6.549 -14.491 1.00 32.13 C ATOM 367 O ASN A 25 13.848 -6.381 -14.958 1.00 42.44 O ATOM 368 CB ASN A 25 16.039 -8.720 -15.133 1.00 33.51 C ATOM 369 CG ASN A 25 17.542 -8.536 -15.218 1.00 15.22 C ATOM 370 OD1 ASN A 25 17.972 -7.315 -15.514 1.00 43.13 O flip ATOM 371 ND2 ASN A 25 18.306 -9.480 -15.019 1.00 13.23 N flip ATOM 0 H ASN A 25 13.733 -9.167 -14.091 1.00 41.34 H new ATOM 0 HA ASN A 25 16.161 -7.777 -13.205 1.00 44.11 H new ATOM 0 HB2 ASN A 25 15.812 -9.778 -14.999 1.00 33.51 H new ATOM 0 HB3 ASN A 25 15.585 -8.414 -16.075 1.00 33.51 H new ATOM 0 HD21 ASN A 25 17.931 -10.401 -14.794 1.00 13.23 H new ATOM 0 HD22 ASN A 25 19.315 -9.341 -15.079 1.00 13.23 H new ATOM 378 N CYS A 26 15.870 -5.572 -14.392 1.00 62.25 N ATOM 379 CA CYS A 26 15.575 -4.216 -14.838 1.00 13.24 C ATOM 380 C CYS A 26 16.221 -3.934 -16.191 1.00 22.41 C ATOM 381 O CYS A 26 17.435 -4.061 -16.350 1.00 35.24 O ATOM 382 CB CYS A 26 16.065 -3.199 -13.805 1.00 22.44 C ATOM 383 SG CYS A 26 14.734 -2.435 -12.823 1.00 62.22 S ATOM 0 H CYS A 26 16.806 -5.694 -14.006 1.00 62.25 H new ATOM 0 HA CYS A 26 14.494 -4.124 -14.946 1.00 13.24 H new ATOM 0 HB2 CYS A 26 16.763 -3.692 -13.129 1.00 22.44 H new ATOM 0 HB3 CYS A 26 16.619 -2.414 -14.319 1.00 22.44 H new ATOM 388 N GLY A 27 15.401 -3.551 -17.165 1.00 34.25 N ATOM 389 CA GLY A 27 15.910 -3.258 -18.491 1.00 52.34 C ATOM 390 C GLY A 27 16.505 -1.867 -18.589 1.00 64.23 C ATOM 391 O GLY A 27 15.921 -0.976 -19.206 1.00 62.41 O ATOM 0 H GLY A 27 14.393 -3.439 -17.059 1.00 34.25 H new ATOM 0 HA2 GLY A 27 16.669 -3.994 -18.756 1.00 52.34 H new ATOM 0 HA3 GLY A 27 15.103 -3.357 -19.217 1.00 52.34 H new ATOM 395 N SER A 28 17.671 -1.680 -17.978 1.00 53.20 N ATOM 396 CA SER A 28 18.343 -0.386 -17.994 1.00 61.04 C ATOM 397 C SER A 28 19.082 -0.174 -19.313 1.00 34.25 C ATOM 398 O SER A 28 19.913 -0.991 -19.709 1.00 53.41 O ATOM 399 CB SER A 28 19.324 -0.282 -16.825 1.00 30.41 C ATOM 400 OG SER A 28 20.248 -1.356 -16.838 1.00 24.41 O ATOM 0 H SER A 28 18.169 -2.408 -17.466 1.00 53.20 H new ATOM 0 HA SER A 28 17.585 0.391 -17.893 1.00 61.04 H new ATOM 0 HB2 SER A 28 19.861 0.665 -16.880 1.00 30.41 H new ATOM 0 HB3 SER A 28 18.774 -0.282 -15.884 1.00 30.41 H new ATOM 0 HG SER A 28 20.475 -1.581 -17.764 1.00 24.41 H new ATOM 406 N ALA A 29 18.771 0.928 -19.987 1.00 4.22 N ATOM 407 CA ALA A 29 19.406 1.250 -21.259 1.00 20.40 C ATOM 408 C ALA A 29 20.487 2.310 -21.081 1.00 24.13 C ATOM 409 O ALA A 29 21.678 2.019 -21.187 1.00 4.24 O ATOM 410 CB ALA A 29 18.365 1.719 -22.265 1.00 31.35 C ATOM 0 H ALA A 29 18.083 1.613 -19.673 1.00 4.22 H new ATOM 0 HA ALA A 29 19.881 0.345 -21.639 1.00 20.40 H new ATOM 0 HB1 ALA A 29 18.853 1.956 -23.210 1.00 31.35 H new ATOM 0 HB2 ALA A 29 17.631 0.929 -22.424 1.00 31.35 H new ATOM 0 HB3 ALA A 29 17.864 2.608 -21.882 1.00 31.35 H new ATOM 416 N ALA A 30 20.064 3.540 -20.810 1.00 42.43 N ATOM 417 CA ALA A 30 20.997 4.644 -20.616 1.00 71.41 C ATOM 418 C ALA A 30 21.127 4.999 -19.139 1.00 23.21 C ATOM 419 O ALA A 30 22.165 4.759 -18.523 1.00 14.14 O ATOM 420 CB ALA A 30 20.551 5.859 -21.416 1.00 31.32 C ATOM 0 H ALA A 30 19.081 3.798 -20.720 1.00 42.43 H new ATOM 0 HA ALA A 30 21.976 4.327 -20.974 1.00 71.41 H new ATOM 0 HB1 ALA A 30 21.257 6.675 -21.262 1.00 31.32 H new ATOM 0 HB2 ALA A 30 20.517 5.605 -22.475 1.00 31.32 H new ATOM 0 HB3 ALA A 30 19.560 6.169 -21.085 1.00 31.32 H new ATOM 426 N ASN A 31 20.068 5.572 -18.577 1.00 50.32 N ATOM 427 CA ASN A 31 20.065 5.962 -17.172 1.00 21.22 C ATOM 428 C ASN A 31 19.074 5.119 -16.376 1.00 33.34 C ATOM 429 O ASN A 31 18.949 5.269 -15.160 1.00 51.31 O ATOM 430 CB ASN A 31 19.717 7.445 -17.033 1.00 0.20 C ATOM 431 CG ASN A 31 18.715 7.904 -18.075 1.00 44.11 C ATOM 432 OD1 ASN A 31 17.552 7.265 -18.099 1.00 60.31 O flip ATOM 433 ND2 ASN A 31 18.985 8.823 -18.849 1.00 32.21 N flip ATOM 0 H ASN A 31 19.201 5.777 -19.073 1.00 50.32 H new ATOM 0 HA ASN A 31 21.064 5.791 -16.771 1.00 21.22 H new ATOM 0 HB2 ASN A 31 19.312 7.629 -16.038 1.00 0.20 H new ATOM 0 HB3 ASN A 31 20.627 8.039 -17.121 1.00 0.20 H new ATOM 0 HD21 ASN A 31 19.892 9.286 -18.794 1.00 32.21 H new ATOM 0 HD22 ASN A 31 18.301 9.121 -19.545 1.00 32.21 H new ATOM 440 N LYS A 32 18.370 4.230 -17.069 1.00 44.13 N ATOM 441 CA LYS A 32 17.391 3.360 -16.429 1.00 11.53 C ATOM 442 C LYS A 32 18.067 2.411 -15.445 1.00 2.11 C ATOM 443 O LYS A 32 17.402 1.646 -14.746 1.00 55.53 O ATOM 444 CB LYS A 32 16.624 2.558 -17.483 1.00 10.45 C ATOM 445 CG LYS A 32 15.591 3.377 -18.237 1.00 42.24 C ATOM 446 CD LYS A 32 14.667 4.121 -17.288 1.00 50.11 C ATOM 447 CE LYS A 32 13.357 4.495 -17.964 1.00 50.24 C ATOM 448 NZ LYS A 32 12.394 3.359 -17.975 1.00 43.14 N ATOM 0 H LYS A 32 18.460 4.093 -18.076 1.00 44.13 H new ATOM 0 HA LYS A 32 16.690 3.987 -15.878 1.00 11.53 H new ATOM 0 HB2 LYS A 32 17.334 2.139 -18.196 1.00 10.45 H new ATOM 0 HB3 LYS A 32 16.126 1.719 -16.998 1.00 10.45 H new ATOM 0 HG2 LYS A 32 16.096 4.090 -18.888 1.00 42.24 H new ATOM 0 HG3 LYS A 32 15.003 2.721 -18.879 1.00 42.24 H new ATOM 0 HD2 LYS A 32 14.463 3.500 -16.416 1.00 50.11 H new ATOM 0 HD3 LYS A 32 15.163 5.023 -16.929 1.00 50.11 H new ATOM 0 HE2 LYS A 32 12.911 5.344 -17.446 1.00 50.24 H new ATOM 0 HE3 LYS A 32 13.555 4.813 -18.988 1.00 50.24 H new ATOM 0 HZ1 LYS A 32 11.514 3.654 -18.444 1.00 43.14 H new ATOM 0 HZ2 LYS A 32 12.809 2.557 -18.491 1.00 43.14 H new ATOM 0 HZ3 LYS A 32 12.185 3.071 -16.998 1.00 43.14 H new ATOM 462 N LYS A 33 19.394 2.466 -15.394 1.00 32.12 N ATOM 463 CA LYS A 33 20.161 1.613 -14.494 1.00 2.34 C ATOM 464 C LYS A 33 20.235 2.223 -13.097 1.00 54.14 C ATOM 465 O LYS A 33 19.752 3.332 -12.867 1.00 53.20 O ATOM 466 CB LYS A 33 21.573 1.398 -15.042 1.00 64.34 C ATOM 467 CG LYS A 33 22.285 2.687 -15.415 1.00 12.05 C ATOM 468 CD LYS A 33 23.656 2.774 -14.766 1.00 42.41 C ATOM 469 CE LYS A 33 24.042 4.216 -14.471 1.00 23.41 C ATOM 470 NZ LYS A 33 25.476 4.338 -14.087 1.00 50.33 N ATOM 0 H LYS A 33 19.960 3.093 -15.966 1.00 32.12 H new ATOM 0 HA LYS A 33 19.653 0.651 -14.425 1.00 2.34 H new ATOM 0 HB2 LYS A 33 22.166 0.868 -14.296 1.00 64.34 H new ATOM 0 HB3 LYS A 33 21.518 0.756 -15.921 1.00 64.34 H new ATOM 0 HG2 LYS A 33 22.390 2.746 -16.498 1.00 12.05 H new ATOM 0 HG3 LYS A 33 21.681 3.540 -15.107 1.00 12.05 H new ATOM 0 HD2 LYS A 33 23.659 2.199 -13.840 1.00 42.41 H new ATOM 0 HD3 LYS A 33 24.400 2.324 -15.423 1.00 42.41 H new ATOM 0 HE2 LYS A 33 23.848 4.831 -15.350 1.00 23.41 H new ATOM 0 HE3 LYS A 33 23.416 4.602 -13.666 1.00 23.41 H new ATOM 0 HZ1 LYS A 33 25.700 5.335 -13.894 1.00 50.33 H new ATOM 0 HZ2 LYS A 33 25.656 3.771 -13.234 1.00 50.33 H new ATOM 0 HZ3 LYS A 33 26.074 3.993 -14.865 1.00 50.33 H new ATOM 484 N CYS A 34 20.843 1.492 -12.169 1.00 14.51 N ATOM 485 CA CYS A 34 20.981 1.961 -10.795 1.00 54.23 C ATOM 486 C CYS A 34 22.430 2.329 -10.489 1.00 54.42 C ATOM 487 O CYS A 34 23.356 1.848 -11.142 1.00 53.23 O ATOM 488 CB CYS A 34 20.498 0.888 -9.817 1.00 40.32 C ATOM 489 SG CYS A 34 18.811 1.161 -9.187 1.00 52.50 S ATOM 0 H CYS A 34 21.248 0.572 -12.343 1.00 14.51 H new ATOM 0 HA CYS A 34 20.366 2.853 -10.678 1.00 54.23 H new ATOM 0 HB2 CYS A 34 20.537 -0.083 -10.311 1.00 40.32 H new ATOM 0 HB3 CYS A 34 21.187 0.844 -8.973 1.00 40.32 H new ATOM 494 N LYS A 35 22.618 3.186 -9.491 1.00 62.02 N ATOM 495 CA LYS A 35 23.953 3.619 -9.096 1.00 22.23 C ATOM 496 C LYS A 35 24.248 3.225 -7.652 1.00 35.22 C ATOM 497 O LYS A 35 25.398 3.244 -7.216 1.00 25.54 O ATOM 498 CB LYS A 35 24.090 5.134 -9.260 1.00 0.20 C ATOM 499 CG LYS A 35 24.738 5.548 -10.570 1.00 73.11 C ATOM 500 CD LYS A 35 26.176 5.993 -10.365 1.00 10.21 C ATOM 501 CE LYS A 35 26.535 7.156 -11.277 1.00 12.53 C ATOM 502 NZ LYS A 35 27.826 7.788 -10.888 1.00 64.33 N ATOM 0 H LYS A 35 21.862 3.594 -8.941 1.00 62.02 H new ATOM 0 HA LYS A 35 24.675 3.123 -9.745 1.00 22.23 H new ATOM 0 HB2 LYS A 35 23.102 5.589 -9.193 1.00 0.20 H new ATOM 0 HB3 LYS A 35 24.679 5.529 -8.432 1.00 0.20 H new ATOM 0 HG2 LYS A 35 24.711 4.713 -11.270 1.00 73.11 H new ATOM 0 HG3 LYS A 35 24.166 6.359 -11.019 1.00 73.11 H new ATOM 0 HD2 LYS A 35 26.323 6.286 -9.325 1.00 10.21 H new ATOM 0 HD3 LYS A 35 26.848 5.157 -10.558 1.00 10.21 H new ATOM 0 HE2 LYS A 35 26.599 6.804 -12.307 1.00 12.53 H new ATOM 0 HE3 LYS A 35 25.741 7.902 -11.244 1.00 12.53 H new ATOM 0 HZ1 LYS A 35 28.035 8.576 -11.534 1.00 64.33 H new ATOM 0 HZ2 LYS A 35 27.757 8.147 -9.914 1.00 64.33 H new ATOM 0 HZ3 LYS A 35 28.588 7.083 -10.944 1.00 64.33 H new ATOM 516 N SER A 36 23.200 2.867 -6.916 1.00 3.04 N ATOM 517 CA SER A 36 23.347 2.471 -5.520 1.00 33.50 C ATOM 518 C SER A 36 22.667 1.129 -5.262 1.00 41.11 C ATOM 519 O SER A 36 21.485 0.952 -5.559 1.00 4.43 O ATOM 520 CB SER A 36 22.756 3.540 -4.599 1.00 73.12 C ATOM 521 OG SER A 36 23.762 4.137 -3.800 1.00 33.05 O ATOM 0 H SER A 36 22.241 2.843 -7.263 1.00 3.04 H new ATOM 0 HA SER A 36 24.411 2.367 -5.308 1.00 33.50 H new ATOM 0 HB2 SER A 36 22.260 4.305 -5.196 1.00 73.12 H new ATOM 0 HB3 SER A 36 21.996 3.093 -3.958 1.00 73.12 H new ATOM 0 HG SER A 36 23.359 4.818 -3.222 1.00 33.05 H new ATOM 527 N ASP A 37 23.423 0.187 -4.708 1.00 54.32 N ATOM 528 CA ASP A 37 22.894 -1.139 -4.409 1.00 5.43 C ATOM 529 C ASP A 37 21.768 -1.056 -3.383 1.00 70.04 C ATOM 530 O ASP A 37 20.850 -1.876 -3.388 1.00 55.23 O ATOM 531 CB ASP A 37 24.008 -2.049 -3.889 1.00 61.11 C ATOM 532 CG ASP A 37 23.469 -3.286 -3.198 1.00 63.43 C ATOM 533 OD1 ASP A 37 22.871 -4.139 -3.888 1.00 40.53 O ATOM 534 OD2 ASP A 37 23.647 -3.403 -1.968 1.00 33.11 O ATOM 0 H ASP A 37 24.403 0.317 -4.457 1.00 54.32 H new ATOM 0 HA ASP A 37 22.491 -1.560 -5.330 1.00 5.43 H new ATOM 0 HB2 ASP A 37 24.646 -2.349 -4.720 1.00 61.11 H new ATOM 0 HB3 ASP A 37 24.634 -1.491 -3.193 1.00 61.11 H new ATOM 539 N ARG A 38 21.846 -0.062 -2.505 1.00 1.12 N ATOM 540 CA ARG A 38 20.834 0.126 -1.472 1.00 45.20 C ATOM 541 C ARG A 38 19.624 0.872 -2.026 1.00 1.31 C ATOM 542 O ARG A 38 18.551 0.871 -1.422 1.00 1.43 O ATOM 543 CB ARG A 38 21.422 0.894 -0.287 1.00 11.53 C ATOM 544 CG ARG A 38 22.758 0.350 0.190 1.00 23.53 C ATOM 545 CD ARG A 38 23.892 1.319 -0.104 1.00 63.01 C ATOM 546 NE ARG A 38 23.685 2.615 0.537 1.00 22.53 N ATOM 547 CZ ARG A 38 23.833 2.821 1.841 1.00 33.02 C ATOM 548 NH1 ARG A 38 24.187 1.822 2.638 1.00 12.20 N ATOM 549 NH2 ARG A 38 23.626 4.029 2.350 1.00 25.25 N ATOM 0 H ARG A 38 22.599 0.626 -2.488 1.00 1.12 H new ATOM 0 HA ARG A 38 20.509 -0.858 -1.133 1.00 45.20 H new ATOM 0 HB2 ARG A 38 21.545 1.940 -0.568 1.00 11.53 H new ATOM 0 HB3 ARG A 38 20.713 0.867 0.540 1.00 11.53 H new ATOM 0 HG2 ARG A 38 22.712 0.157 1.262 1.00 23.53 H new ATOM 0 HG3 ARG A 38 22.958 -0.604 -0.297 1.00 23.53 H new ATOM 0 HD2 ARG A 38 24.833 0.891 0.240 1.00 63.01 H new ATOM 0 HD3 ARG A 38 23.980 1.458 -1.182 1.00 63.01 H new ATOM 0 HE ARG A 38 23.412 3.405 -0.048 1.00 22.53 H new ATOM 0 HH11 ARG A 38 24.346 0.892 2.250 1.00 12.20 H new ATOM 0 HH12 ARG A 38 24.300 1.983 3.639 1.00 12.20 H new ATOM 0 HH21 ARG A 38 23.353 4.800 1.740 1.00 25.25 H new ATOM 0 HH22 ARG A 38 23.740 4.187 3.351 1.00 25.25 H new ATOM 563 N HIS A 39 19.805 1.509 -3.179 1.00 35.21 N ATOM 564 CA HIS A 39 18.727 2.259 -3.815 1.00 3.14 C ATOM 565 C HIS A 39 17.473 1.400 -3.950 1.00 4.52 C ATOM 566 O HIS A 39 17.541 0.172 -3.898 1.00 62.14 O ATOM 567 CB HIS A 39 19.168 2.759 -5.191 1.00 22.42 C ATOM 568 CG HIS A 39 18.622 4.109 -5.541 1.00 63.52 C ATOM 569 ND1 HIS A 39 17.377 4.492 -5.906 1.00 61.15 N flip ATOM 570 CD2 HIS A 39 19.390 5.254 -5.541 1.00 14.31 C flip ATOM 571 CE1 HIS A 39 17.414 5.849 -6.116 1.00 52.14 C flip ATOM 572 NE2 HIS A 39 18.640 6.284 -5.889 1.00 73.35 N flip ATOM 0 H HIS A 39 20.687 1.521 -3.691 1.00 35.21 H new ATOM 0 HA HIS A 39 18.492 3.116 -3.184 1.00 3.14 H new ATOM 0 HB2 HIS A 39 20.257 2.797 -5.223 1.00 22.42 H new ATOM 0 HB3 HIS A 39 18.852 2.041 -5.948 1.00 22.42 H new ATOM 0 HD1 HIS A 39 16.563 3.886 -6.007 1.00 61.15 H new ATOM 0 HD2 HIS A 39 20.441 5.301 -5.295 1.00 14.31 H new ATOM 0 HE1 HIS A 39 16.577 6.461 -6.418 1.00 52.14 H new ATOM 580 N HIS A 40 16.329 2.055 -4.122 1.00 3.11 N ATOM 581 CA HIS A 40 15.060 1.351 -4.264 1.00 53.32 C ATOM 582 C HIS A 40 14.587 1.372 -5.715 1.00 32.44 C ATOM 583 O HIS A 40 14.963 2.252 -6.489 1.00 11.21 O ATOM 584 CB HIS A 40 13.999 1.981 -3.361 1.00 1.41 C ATOM 585 CG HIS A 40 13.451 3.271 -3.890 1.00 22.00 C ATOM 586 ND1 HIS A 40 14.075 4.339 -4.439 1.00 61.55 N flip ATOM 587 CD2 HIS A 40 12.106 3.575 -3.887 1.00 4.21 C flip ATOM 588 CE1 HIS A 40 13.106 5.259 -4.756 1.00 25.14 C flip ATOM 589 NE2 HIS A 40 11.926 4.773 -4.414 1.00 20.31 N flip ATOM 0 H HIS A 40 16.255 3.071 -4.166 1.00 3.11 H new ATOM 0 HA HIS A 40 15.212 0.314 -3.964 1.00 53.32 H new ATOM 0 HB2 HIS A 40 13.180 1.274 -3.230 1.00 1.41 H new ATOM 0 HB3 HIS A 40 14.430 2.156 -2.375 1.00 1.41 H new ATOM 0 HD2 HIS A 40 11.322 2.934 -3.512 1.00 4.21 H new ATOM 0 HE1 HIS A 40 13.280 6.223 -5.211 1.00 25.14 H new ATOM 0 HE2 HIS A 40 11.029 5.243 -4.536 1.00 20.31 H new ATOM 597 N CYS A 41 13.761 0.396 -6.076 1.00 71.43 N ATOM 598 CA CYS A 41 13.237 0.300 -7.434 1.00 22.15 C ATOM 599 C CYS A 41 11.715 0.189 -7.423 1.00 3.12 C ATOM 600 O CYS A 41 11.107 -0.026 -6.375 1.00 54.02 O ATOM 601 CB CYS A 41 13.842 -0.908 -8.152 1.00 44.31 C ATOM 602 SG CYS A 41 12.733 -2.350 -8.246 1.00 41.42 S ATOM 0 H CYS A 41 13.440 -0.340 -5.447 1.00 71.43 H new ATOM 0 HA CYS A 41 13.514 1.209 -7.969 1.00 22.15 H new ATOM 0 HB2 CYS A 41 14.123 -0.613 -9.163 1.00 44.31 H new ATOM 0 HB3 CYS A 41 14.758 -1.201 -7.639 1.00 44.31 H new ATOM 607 N GLU A 42 11.108 0.337 -8.596 1.00 43.32 N ATOM 608 CA GLU A 42 9.658 0.254 -8.721 1.00 51.31 C ATOM 609 C GLU A 42 9.262 -0.717 -9.830 1.00 11.52 C ATOM 610 O GLU A 42 9.901 -0.770 -10.881 1.00 24.04 O ATOM 611 CB GLU A 42 9.068 1.637 -9.005 1.00 2.53 C ATOM 612 CG GLU A 42 9.157 2.591 -7.825 1.00 32.54 C ATOM 613 CD GLU A 42 7.838 3.280 -7.531 1.00 64.31 C ATOM 614 OE1 GLU A 42 7.588 4.354 -8.116 1.00 41.25 O ATOM 615 OE2 GLU A 42 7.057 2.745 -6.716 1.00 44.44 O ATOM 0 H GLU A 42 11.598 0.515 -9.473 1.00 43.32 H new ATOM 0 HA GLU A 42 9.259 -0.117 -7.777 1.00 51.31 H new ATOM 0 HB2 GLU A 42 9.587 2.076 -9.857 1.00 2.53 H new ATOM 0 HB3 GLU A 42 8.023 1.525 -9.293 1.00 2.53 H new ATOM 0 HG2 GLU A 42 9.480 2.041 -6.941 1.00 32.54 H new ATOM 0 HG3 GLU A 42 9.919 3.344 -8.028 1.00 32.54 H new ATOM 622 N TYR A 43 8.204 -1.482 -9.587 1.00 61.43 N ATOM 623 CA TYR A 43 7.724 -2.454 -10.563 1.00 11.21 C ATOM 624 C TYR A 43 6.225 -2.294 -10.799 1.00 1.23 C ATOM 625 O TYR A 43 5.428 -2.350 -9.862 1.00 4.23 O ATOM 626 CB TYR A 43 8.028 -3.876 -10.090 1.00 21.22 C ATOM 627 CG TYR A 43 7.336 -4.946 -10.903 1.00 74.05 C ATOM 628 CD1 TYR A 43 7.942 -5.492 -12.028 1.00 71.50 C ATOM 629 CD2 TYR A 43 6.075 -5.410 -10.549 1.00 11.34 C ATOM 630 CE1 TYR A 43 7.313 -6.470 -12.775 1.00 12.30 C ATOM 631 CE2 TYR A 43 5.439 -6.388 -11.289 1.00 0.53 C ATOM 632 CZ TYR A 43 6.062 -6.914 -12.401 1.00 32.20 C ATOM 633 OH TYR A 43 5.431 -7.887 -13.142 1.00 20.43 O ATOM 0 H TYR A 43 7.662 -1.448 -8.723 1.00 61.43 H new ATOM 0 HA TYR A 43 8.243 -2.273 -11.504 1.00 11.21 H new ATOM 0 HB2 TYR A 43 9.105 -4.041 -10.130 1.00 21.22 H new ATOM 0 HB3 TYR A 43 7.729 -3.974 -9.046 1.00 21.22 H new ATOM 0 HD1 TYR A 43 8.921 -5.146 -12.324 1.00 71.50 H new ATOM 0 HD2 TYR A 43 5.583 -4.999 -9.680 1.00 11.34 H new ATOM 0 HE1 TYR A 43 7.798 -6.884 -13.646 1.00 12.30 H new ATOM 0 HE2 TYR A 43 4.460 -6.738 -10.998 1.00 0.53 H new ATOM 0 HH TYR A 43 4.558 -8.087 -12.744 1.00 20.43 H new ATOM 643 N ASP A 44 5.849 -2.095 -12.057 1.00 71.11 N ATOM 644 CA ASP A 44 4.446 -1.929 -12.419 1.00 10.54 C ATOM 645 C ASP A 44 3.771 -3.282 -12.613 1.00 75.50 C ATOM 646 O ASP A 44 3.921 -3.917 -13.656 1.00 60.14 O ATOM 647 CB ASP A 44 4.322 -1.095 -13.695 1.00 15.44 C ATOM 648 CG ASP A 44 3.495 0.159 -13.488 1.00 50.53 C ATOM 649 OD1 ASP A 44 3.571 0.746 -12.388 1.00 54.12 O ATOM 650 OD2 ASP A 44 2.773 0.555 -14.427 1.00 61.23 O ATOM 0 H ASP A 44 6.496 -2.045 -12.844 1.00 71.11 H new ATOM 0 HA ASP A 44 3.945 -1.408 -11.603 1.00 10.54 H new ATOM 0 HB2 ASP A 44 5.317 -0.817 -14.042 1.00 15.44 H new ATOM 0 HB3 ASP A 44 3.868 -1.701 -14.479 1.00 15.44 H new ATOM 655 N GLU A 45 3.027 -3.718 -11.601 1.00 23.34 N ATOM 656 CA GLU A 45 2.331 -4.998 -11.661 1.00 12.03 C ATOM 657 C GLU A 45 1.206 -4.957 -12.691 1.00 32.31 C ATOM 658 O GLU A 45 1.019 -5.901 -13.460 1.00 50.43 O ATOM 659 CB GLU A 45 1.765 -5.361 -10.286 1.00 23.00 C ATOM 660 CG GLU A 45 2.801 -5.331 -9.175 1.00 10.14 C ATOM 661 CD GLU A 45 2.175 -5.268 -7.795 1.00 54.11 C ATOM 662 OE1 GLU A 45 1.014 -4.819 -7.691 1.00 74.23 O ATOM 663 OE2 GLU A 45 2.845 -5.667 -6.820 1.00 14.42 O ATOM 0 H GLU A 45 2.891 -3.204 -10.731 1.00 23.34 H new ATOM 0 HA GLU A 45 3.050 -5.760 -11.963 1.00 12.03 H new ATOM 0 HB2 GLU A 45 0.960 -4.669 -10.039 1.00 23.00 H new ATOM 0 HB3 GLU A 45 1.325 -6.357 -10.335 1.00 23.00 H new ATOM 0 HG2 GLU A 45 3.429 -6.219 -9.245 1.00 10.14 H new ATOM 0 HG3 GLU A 45 3.453 -4.468 -9.314 1.00 10.14 H new ATOM 670 N HIS A 46 0.458 -3.858 -12.699 1.00 64.13 N ATOM 671 CA HIS A 46 -0.649 -3.694 -13.635 1.00 3.53 C ATOM 672 C HIS A 46 -0.137 -3.583 -15.068 1.00 12.42 C ATOM 673 O HIS A 46 -0.872 -3.839 -16.022 1.00 33.42 O ATOM 674 CB HIS A 46 -1.467 -2.453 -13.276 1.00 33.15 C ATOM 675 CG HIS A 46 -0.652 -1.351 -12.672 1.00 62.31 C ATOM 676 ND1 HIS A 46 -1.110 -0.551 -11.647 1.00 4.12 N ATOM 677 CD2 HIS A 46 0.600 -0.920 -12.954 1.00 52.21 C ATOM 678 CE1 HIS A 46 -0.176 0.326 -11.325 1.00 43.45 C ATOM 679 NE2 HIS A 46 0.872 0.123 -12.104 1.00 1.53 N ATOM 0 H HIS A 46 0.598 -3.068 -12.069 1.00 64.13 H new ATOM 0 HA HIS A 46 -1.287 -4.575 -13.563 1.00 3.53 H new ATOM 0 HB2 HIS A 46 -1.958 -2.080 -14.175 1.00 33.15 H new ATOM 0 HB3 HIS A 46 -2.254 -2.737 -12.577 1.00 33.15 H new ATOM 0 HD2 HIS A 46 1.261 -1.322 -13.707 1.00 52.21 H new ATOM 0 HE1 HIS A 46 -0.255 1.080 -10.556 1.00 43.45 H new ATOM 0 HE2 HIS A 46 1.742 0.655 -12.078 1.00 1.53 H new ATOM 687 N HIS A 47 1.127 -3.198 -15.212 1.00 0.22 N ATOM 688 CA HIS A 47 1.737 -3.053 -16.529 1.00 13.31 C ATOM 689 C HIS A 47 2.688 -4.210 -16.818 1.00 34.31 C ATOM 690 O HIS A 47 3.221 -4.329 -17.921 1.00 75.44 O ATOM 691 CB HIS A 47 2.488 -1.724 -16.623 1.00 21.42 C ATOM 692 CG HIS A 47 2.387 -1.073 -17.968 1.00 24.03 C ATOM 693 ND1 HIS A 47 2.191 -1.781 -19.134 1.00 74.52 N ATOM 694 CD2 HIS A 47 2.456 0.230 -18.328 1.00 13.04 C ATOM 695 CE1 HIS A 47 2.144 -0.943 -20.154 1.00 10.44 C ATOM 696 NE2 HIS A 47 2.302 0.284 -19.691 1.00 52.50 N ATOM 0 H HIS A 47 1.749 -2.981 -14.433 1.00 0.22 H new ATOM 0 HA HIS A 47 0.941 -3.066 -17.274 1.00 13.31 H new ATOM 0 HB2 HIS A 47 2.098 -1.041 -15.868 1.00 21.42 H new ATOM 0 HB3 HIS A 47 3.539 -1.893 -16.388 1.00 21.42 H new ATOM 0 HD1 HIS A 47 2.097 -2.795 -19.199 1.00 74.52 H new ATOM 0 HD2 HIS A 47 2.605 1.070 -17.666 1.00 13.04 H new ATOM 0 HE1 HIS A 47 2.001 -1.215 -21.189 1.00 10.44 H new ATOM 704 N LYS A 48 2.897 -5.061 -15.819 1.00 71.11 N ATOM 705 CA LYS A 48 3.783 -6.210 -15.965 1.00 10.11 C ATOM 706 C LYS A 48 5.157 -5.777 -16.466 1.00 70.14 C ATOM 707 O LYS A 48 5.736 -6.414 -17.346 1.00 72.35 O ATOM 708 CB LYS A 48 3.174 -7.230 -16.930 1.00 24.25 C ATOM 709 CG LYS A 48 1.797 -7.715 -16.512 1.00 72.23 C ATOM 710 CD LYS A 48 0.812 -7.658 -17.668 1.00 31.40 C ATOM 711 CE LYS A 48 -0.076 -6.426 -17.583 1.00 71.45 C ATOM 712 NZ LYS A 48 -1.236 -6.514 -18.513 1.00 71.01 N ATOM 0 H LYS A 48 2.465 -4.977 -14.899 1.00 71.11 H new ATOM 0 HA LYS A 48 3.902 -6.672 -14.985 1.00 10.11 H new ATOM 0 HB2 LYS A 48 3.107 -6.784 -17.922 1.00 24.25 H new ATOM 0 HB3 LYS A 48 3.843 -8.087 -17.010 1.00 24.25 H new ATOM 0 HG2 LYS A 48 1.867 -8.738 -16.142 1.00 72.23 H new ATOM 0 HG3 LYS A 48 1.429 -7.103 -15.688 1.00 72.23 H new ATOM 0 HD2 LYS A 48 1.357 -7.651 -18.612 1.00 31.40 H new ATOM 0 HD3 LYS A 48 0.193 -8.555 -17.665 1.00 31.40 H new ATOM 0 HE2 LYS A 48 -0.437 -6.309 -16.561 1.00 71.45 H new ATOM 0 HE3 LYS A 48 0.511 -5.538 -17.817 1.00 71.45 H new ATOM 0 HZ1 LYS A 48 -1.817 -5.656 -18.425 1.00 71.01 H new ATOM 0 HZ2 LYS A 48 -0.892 -6.601 -19.490 1.00 71.01 H new ATOM 0 HZ3 LYS A 48 -1.811 -7.347 -18.273 1.00 71.01 H new ATOM 726 N ARG A 49 5.674 -4.692 -15.900 1.00 13.50 N ATOM 727 CA ARG A 49 6.980 -4.174 -16.290 1.00 32.51 C ATOM 728 C ARG A 49 7.809 -3.811 -15.062 1.00 2.52 C ATOM 729 O ARG A 49 7.265 -3.497 -14.003 1.00 2.30 O ATOM 730 CB ARG A 49 6.819 -2.949 -17.191 1.00 54.11 C ATOM 731 CG ARG A 49 5.812 -3.146 -18.313 1.00 10.13 C ATOM 732 CD ARG A 49 6.248 -2.435 -19.584 1.00 44.12 C ATOM 733 NE ARG A 49 5.572 -2.963 -20.766 1.00 41.31 N ATOM 734 CZ ARG A 49 5.916 -4.098 -21.364 1.00 42.32 C ATOM 735 NH1 ARG A 49 6.923 -4.820 -20.893 1.00 70.51 N ATOM 736 NH2 ARG A 49 5.252 -4.512 -22.436 1.00 23.22 N ATOM 0 H ARG A 49 5.208 -4.154 -15.169 1.00 13.50 H new ATOM 0 HA ARG A 49 7.503 -4.955 -16.842 1.00 32.51 H new ATOM 0 HB2 ARG A 49 6.510 -2.099 -16.582 1.00 54.11 H new ATOM 0 HB3 ARG A 49 7.787 -2.697 -17.623 1.00 54.11 H new ATOM 0 HG2 ARG A 49 5.692 -4.211 -18.513 1.00 10.13 H new ATOM 0 HG3 ARG A 49 4.838 -2.769 -18.000 1.00 10.13 H new ATOM 0 HD2 ARG A 49 6.039 -1.369 -19.493 1.00 44.12 H new ATOM 0 HD3 ARG A 49 7.326 -2.539 -19.706 1.00 44.12 H new ATOM 0 HE ARG A 49 4.793 -2.431 -21.154 1.00 41.31 H new ATOM 0 HH11 ARG A 49 7.436 -4.504 -20.070 1.00 70.51 H new ATOM 0 HH12 ARG A 49 7.185 -5.691 -21.354 1.00 70.51 H new ATOM 0 HH21 ARG A 49 4.477 -3.958 -22.801 1.00 23.22 H new ATOM 0 HH22 ARG A 49 5.517 -5.384 -22.895 1.00 23.22 H new ATOM 750 N VAL A 50 9.129 -3.855 -15.211 1.00 63.41 N ATOM 751 CA VAL A 50 10.034 -3.530 -14.115 1.00 61.00 C ATOM 752 C VAL A 50 10.727 -2.193 -14.353 1.00 12.03 C ATOM 753 O VAL A 50 11.118 -1.876 -15.476 1.00 50.22 O ATOM 754 CB VAL A 50 11.103 -4.623 -13.926 1.00 72.02 C ATOM 755 CG1 VAL A 50 11.556 -4.682 -12.475 1.00 72.24 C ATOM 756 CG2 VAL A 50 10.570 -5.973 -14.382 1.00 41.15 C ATOM 0 H VAL A 50 9.596 -4.113 -16.081 1.00 63.41 H new ATOM 0 HA VAL A 50 9.427 -3.466 -13.212 1.00 61.00 H new ATOM 0 HB VAL A 50 11.967 -4.372 -14.541 1.00 72.02 H new ATOM 0 HG11 VAL A 50 12.311 -5.460 -12.361 1.00 72.24 H new ATOM 0 HG12 VAL A 50 11.980 -3.720 -12.187 1.00 72.24 H new ATOM 0 HG13 VAL A 50 10.702 -4.909 -11.836 1.00 72.24 H new ATOM 0 HG21 VAL A 50 11.338 -6.734 -14.242 1.00 41.15 H new ATOM 0 HG22 VAL A 50 9.689 -6.234 -13.795 1.00 41.15 H new ATOM 0 HG23 VAL A 50 10.300 -5.920 -15.437 1.00 41.15 H new ATOM 766 N ASP A 51 10.876 -1.413 -13.288 1.00 12.30 N ATOM 767 CA ASP A 51 11.523 -0.109 -13.380 1.00 23.33 C ATOM 768 C ASP A 51 12.567 0.057 -12.280 1.00 44.41 C ATOM 769 O ASP A 51 12.395 -0.437 -11.165 1.00 40.44 O ATOM 770 CB ASP A 51 10.483 1.008 -13.286 1.00 43.34 C ATOM 771 CG ASP A 51 9.310 0.786 -14.220 1.00 53.51 C ATOM 772 OD1 ASP A 51 8.180 0.605 -13.720 1.00 75.34 O ATOM 773 OD2 ASP A 51 9.521 0.796 -15.451 1.00 22.44 O ATOM 0 H ASP A 51 10.558 -1.661 -12.351 1.00 12.30 H new ATOM 0 HA ASP A 51 12.025 -0.047 -14.346 1.00 23.33 H new ATOM 0 HB2 ASP A 51 10.119 1.077 -12.261 1.00 43.34 H new ATOM 0 HB3 ASP A 51 10.956 1.962 -13.521 1.00 43.34 H new ATOM 778 N CYS A 52 13.651 0.756 -12.601 1.00 64.45 N ATOM 779 CA CYS A 52 14.725 0.987 -11.643 1.00 31.35 C ATOM 780 C CYS A 52 14.939 2.480 -11.416 1.00 5.52 C ATOM 781 O CYS A 52 14.107 3.302 -11.799 1.00 61.23 O ATOM 782 CB CYS A 52 16.023 0.343 -12.133 1.00 71.43 C ATOM 783 SG CYS A 52 16.209 -1.407 -11.663 1.00 32.45 S ATOM 0 H CYS A 52 13.808 1.173 -13.519 1.00 64.45 H new ATOM 0 HA CYS A 52 14.437 0.531 -10.696 1.00 31.35 H new ATOM 0 HB2 CYS A 52 16.068 0.423 -13.219 1.00 71.43 H new ATOM 0 HB3 CYS A 52 16.868 0.906 -11.736 1.00 71.43 H new ATOM 788 N GLN A 53 16.061 2.823 -10.791 1.00 1.34 N ATOM 789 CA GLN A 53 16.385 4.218 -10.513 1.00 34.44 C ATOM 790 C GLN A 53 16.601 4.995 -11.807 1.00 24.41 C ATOM 791 O GLN A 53 17.610 4.815 -12.490 1.00 42.33 O ATOM 792 CB GLN A 53 17.634 4.308 -9.634 1.00 53.02 C ATOM 793 CG GLN A 53 18.111 5.732 -9.400 1.00 50.21 C ATOM 794 CD GLN A 53 18.904 6.282 -10.570 1.00 32.35 C ATOM 795 OE1 GLN A 53 19.980 5.593 -10.931 1.00 20.01 O flip ATOM 796 NE2 GLN A 53 18.553 7.314 -11.142 1.00 42.21 N flip ATOM 0 H GLN A 53 16.761 2.155 -10.468 1.00 1.34 H new ATOM 0 HA GLN A 53 15.543 4.662 -9.981 1.00 34.44 H new ATOM 0 HB2 GLN A 53 17.425 3.841 -8.672 1.00 53.02 H new ATOM 0 HB3 GLN A 53 18.437 3.736 -10.099 1.00 53.02 H new ATOM 0 HG2 GLN A 53 17.250 6.374 -9.216 1.00 50.21 H new ATOM 0 HG3 GLN A 53 18.728 5.761 -8.502 1.00 50.21 H new ATOM 0 HE21 GLN A 53 17.719 7.811 -10.830 1.00 42.21 H new ATOM 0 HE22 GLN A 53 19.096 7.672 -11.927 1.00 42.21 H new ATOM 805 N THR A 54 15.648 5.859 -12.139 1.00 53.14 N ATOM 806 CA THR A 54 15.733 6.662 -13.352 1.00 43.44 C ATOM 807 C THR A 54 15.580 8.147 -13.041 1.00 32.32 C ATOM 808 O THR A 54 14.928 8.538 -12.072 1.00 51.25 O ATOM 809 CB THR A 54 14.658 6.251 -14.376 1.00 65.40 C ATOM 810 OG1 THR A 54 14.290 7.377 -15.180 1.00 65.10 O ATOM 811 CG2 THR A 54 13.427 5.698 -13.675 1.00 31.42 C ATOM 0 H THR A 54 14.807 6.021 -11.584 1.00 53.14 H new ATOM 0 HA THR A 54 16.719 6.482 -13.780 1.00 43.44 H new ATOM 0 HB THR A 54 15.075 5.471 -15.014 1.00 65.40 H new ATOM 0 HG1 THR A 54 13.607 7.106 -15.829 1.00 65.10 H new ATOM 0 HG21 THR A 54 12.682 5.415 -14.418 1.00 31.42 H new ATOM 0 HG22 THR A 54 13.705 4.823 -13.088 1.00 31.42 H new ATOM 0 HG23 THR A 54 13.011 6.460 -13.016 1.00 31.42 H new ATOM 819 N PRO A 55 16.193 8.995 -13.880 1.00 31.22 N ATOM 820 CA PRO A 55 16.137 10.450 -13.715 1.00 4.35 C ATOM 821 C PRO A 55 14.750 11.014 -14.003 1.00 22.05 C ATOM 822 O PRO A 55 14.132 10.683 -15.014 1.00 62.25 O ATOM 823 CB PRO A 55 17.147 10.963 -14.744 1.00 63.14 C ATOM 824 CG PRO A 55 17.205 9.896 -15.782 1.00 75.14 C ATOM 825 CD PRO A 55 16.987 8.598 -15.055 1.00 0.13 C ATOM 0 HA PRO A 55 16.359 10.752 -12.692 1.00 4.35 H new ATOM 0 HB2 PRO A 55 16.829 11.914 -15.171 1.00 63.14 H new ATOM 0 HB3 PRO A 55 18.125 11.128 -14.291 1.00 63.14 H new ATOM 0 HG2 PRO A 55 16.440 10.050 -16.543 1.00 75.14 H new ATOM 0 HG3 PRO A 55 18.168 9.900 -16.293 1.00 75.14 H new ATOM 0 HD2 PRO A 55 16.455 7.875 -15.674 1.00 0.13 H new ATOM 0 HD3 PRO A 55 17.931 8.136 -14.765 1.00 0.13 H new ATOM 833 N VAL A 56 14.266 11.868 -13.106 1.00 53.15 N ATOM 834 CA VAL A 56 12.952 12.479 -13.265 1.00 54.34 C ATOM 835 C VAL A 56 12.942 13.908 -12.734 1.00 43.45 C ATOM 836 O VAL A 56 12.895 14.867 -13.505 1.00 13.44 O ATOM 837 CB VAL A 56 11.863 11.667 -12.540 1.00 21.54 C ATOM 838 CG1 VAL A 56 11.985 11.837 -11.033 1.00 33.10 C ATOM 839 CG2 VAL A 56 10.480 12.079 -13.021 1.00 44.42 C ATOM 0 H VAL A 56 14.764 12.152 -12.262 1.00 53.15 H new ATOM 0 HA VAL A 56 12.736 12.489 -14.333 1.00 54.34 H new ATOM 0 HB VAL A 56 12.004 10.612 -12.776 1.00 21.54 H new ATOM 0 HG11 VAL A 56 11.207 11.256 -10.537 1.00 33.10 H new ATOM 0 HG12 VAL A 56 12.964 11.487 -10.705 1.00 33.10 H new ATOM 0 HG13 VAL A 56 11.871 12.890 -10.775 1.00 33.10 H new ATOM 0 HG21 VAL A 56 9.724 11.494 -12.497 1.00 44.42 H new ATOM 0 HG22 VAL A 56 10.325 13.139 -12.818 1.00 44.42 H new ATOM 0 HG23 VAL A 56 10.399 11.900 -14.093 1.00 44.42 H new TER 849 VAL A 56