USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 489 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 53 THR OG1 : rot 180:sc= 0.0736 USER MOD Set 1.2: A 54 HIS : no HD1:sc= -0.386 X(o=-0.31,f=-0.8) USER MOD Set 2.1: A 46 ASN : amide:sc= 0.0633 K(o=-0.88,f=-1.8) USER MOD Set 2.2: A 47 HIS : no HE2:sc= -0.94 K(o=-0.88,f=-2.3) USER MOD Set 3.1: A 43 GLN : amide:sc= -3.61 X(o=-5.4,f=-5.8) USER MOD Set 3.2: A 44 ASN : amide:sc= -1.82 K(o=-5.4,f=-9.9!) USER MOD Single : A 1 VAL N :NH3+ 160:sc= -0.177 (180deg=-0.554) USER MOD Single : A 5 SER OG : rot -120:sc= -0.669 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS :FLIP no HD1:sc= -1.88 F(o=-3!,f=-1.9) USER MOD Single : A 23 ASN : amide:sc= -2.48 K(o=-2.5,f=-9.6!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.0584 K(o=-0.058,f=-0.57) USER MOD Single : A 38 SER OG : rot 75:sc= 0.434 USER MOD Single : A 39 LYS NZ :NH3+ -117:sc= -0.0041 (180deg=-0.107) USER MOD Single : A 40 TYR OH : rot 25:sc= -2.38 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ -154:sc=-0.00647 (180deg=-0.851) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 ASN : amide:sc= 0.11 X(o=0.11,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -5.752 -7.609 0.808 1.00 2.32 N ATOM 2 CA VAL A 1 -4.822 -7.106 1.813 1.00 71.14 C ATOM 3 C VAL A 1 -5.481 -7.036 3.186 1.00 73.55 C ATOM 4 O VAL A 1 -6.703 -6.953 3.312 1.00 72.55 O ATOM 5 CB VAL A 1 -4.293 -5.709 1.438 1.00 25.11 C ATOM 6 CG1 VAL A 1 -3.202 -5.816 0.384 1.00 64.54 C ATOM 7 CG2 VAL A 1 -5.429 -4.821 0.953 1.00 22.51 C ATOM 0 H1 VAL A 1 -5.419 -7.338 -0.139 1.00 2.32 H new ATOM 0 H2 VAL A 1 -5.806 -8.646 0.872 1.00 2.32 H new ATOM 0 H3 VAL A 1 -6.695 -7.203 0.973 1.00 2.32 H new ATOM 0 HA VAL A 1 -3.987 -7.805 1.850 1.00 71.14 H new ATOM 0 HB VAL A 1 -3.861 -5.253 2.329 1.00 25.11 H new ATOM 0 HG11 VAL A 1 -2.841 -4.819 0.132 1.00 64.54 H new ATOM 0 HG12 VAL A 1 -2.377 -6.413 0.773 1.00 64.54 H new ATOM 0 HG13 VAL A 1 -3.605 -6.293 -0.510 1.00 64.54 H new ATOM 0 HG21 VAL A 1 -5.037 -3.838 0.693 1.00 22.51 H new ATOM 0 HG22 VAL A 1 -5.893 -5.271 0.075 1.00 22.51 H new ATOM 0 HG23 VAL A 1 -6.172 -4.717 1.743 1.00 22.51 H new ATOM 17 N PRO A 2 -4.654 -7.070 4.241 1.00 35.32 N ATOM 18 CA PRO A 2 -5.135 -7.011 5.625 1.00 63.11 C ATOM 19 C PRO A 2 -5.697 -5.640 5.985 1.00 21.33 C ATOM 20 O PRO A 2 -5.475 -4.660 5.274 1.00 61.53 O ATOM 21 CB PRO A 2 -3.879 -7.308 6.449 1.00 13.30 C ATOM 22 CG PRO A 2 -2.746 -6.892 5.576 1.00 50.02 C ATOM 23 CD PRO A 2 -3.187 -7.169 4.165 1.00 12.52 C ATOM 0 HA PRO A 2 -5.953 -7.709 5.803 1.00 63.11 H new ATOM 0 HB2 PRO A 2 -3.881 -6.753 7.387 1.00 13.30 H new ATOM 0 HB3 PRO A 2 -3.814 -8.366 6.705 1.00 13.30 H new ATOM 0 HG2 PRO A 2 -2.516 -5.835 5.713 1.00 50.02 H new ATOM 0 HG3 PRO A 2 -1.841 -7.449 5.819 1.00 50.02 H new ATOM 0 HD2 PRO A 2 -2.771 -6.445 3.464 1.00 12.52 H new ATOM 0 HD3 PRO A 2 -2.868 -8.156 3.830 1.00 12.52 H new ATOM 31 N VAL A 3 -6.426 -5.578 7.095 1.00 1.21 N ATOM 32 CA VAL A 3 -7.019 -4.326 7.551 1.00 62.12 C ATOM 33 C VAL A 3 -7.801 -3.649 6.431 1.00 12.13 C ATOM 34 O VAL A 3 -7.697 -2.440 6.230 1.00 44.21 O ATOM 35 CB VAL A 3 -5.945 -3.353 8.073 1.00 65.54 C ATOM 36 CG1 VAL A 3 -6.587 -2.218 8.856 1.00 63.45 C ATOM 37 CG2 VAL A 3 -4.927 -4.093 8.928 1.00 60.21 C ATOM 0 H VAL A 3 -6.620 -6.380 7.695 1.00 1.21 H new ATOM 0 HA VAL A 3 -7.699 -4.576 8.366 1.00 62.12 H new ATOM 0 HB VAL A 3 -5.423 -2.922 7.218 1.00 65.54 H new ATOM 0 HG11 VAL A 3 -5.812 -1.541 9.217 1.00 63.45 H new ATOM 0 HG12 VAL A 3 -7.273 -1.672 8.209 1.00 63.45 H new ATOM 0 HG13 VAL A 3 -7.136 -2.626 9.705 1.00 63.45 H new ATOM 0 HG21 VAL A 3 -4.175 -3.391 9.289 1.00 60.21 H new ATOM 0 HG22 VAL A 3 -5.431 -4.553 9.778 1.00 60.21 H new ATOM 0 HG23 VAL A 3 -4.444 -4.866 8.331 1.00 60.21 H new ATOM 47 N GLY A 4 -8.587 -4.438 5.704 1.00 1.14 N ATOM 48 CA GLY A 4 -9.377 -3.897 4.614 1.00 45.24 C ATOM 49 C GLY A 4 -10.826 -4.338 4.673 1.00 43.52 C ATOM 50 O GLY A 4 -11.609 -4.041 3.771 1.00 61.45 O ATOM 0 H GLY A 4 -8.690 -5.442 5.851 1.00 1.14 H new ATOM 0 HA2 GLY A 4 -9.330 -2.808 4.641 1.00 45.24 H new ATOM 0 HA3 GLY A 4 -8.943 -4.211 3.665 1.00 45.24 H new ATOM 54 N SER A 5 -11.183 -5.049 5.737 1.00 14.32 N ATOM 55 CA SER A 5 -12.547 -5.536 5.908 1.00 71.12 C ATOM 56 C SER A 5 -13.300 -4.696 6.935 1.00 3.21 C ATOM 57 O SER A 5 -14.308 -4.065 6.618 1.00 13.13 O ATOM 58 CB SER A 5 -12.536 -7.003 6.341 1.00 34.24 C ATOM 59 OG SER A 5 -12.002 -7.832 5.324 1.00 45.22 O ATOM 0 H SER A 5 -10.547 -5.301 6.494 1.00 14.32 H new ATOM 0 HA SER A 5 -13.060 -5.451 4.950 1.00 71.12 H new ATOM 0 HB2 SER A 5 -11.945 -7.112 7.251 1.00 34.24 H new ATOM 0 HB3 SER A 5 -13.551 -7.322 6.579 1.00 34.24 H new ATOM 0 HG SER A 5 -12.675 -8.491 5.052 1.00 45.22 H new ATOM 65 N ASP A 6 -12.802 -4.693 8.167 1.00 62.14 N ATOM 66 CA ASP A 6 -13.425 -3.930 9.242 1.00 73.23 C ATOM 67 C ASP A 6 -13.108 -2.444 9.109 1.00 64.15 C ATOM 68 O ASP A 6 -13.837 -1.594 9.621 1.00 65.11 O ATOM 69 CB ASP A 6 -12.953 -4.446 10.602 1.00 2.50 C ATOM 70 CG ASP A 6 -13.825 -3.956 11.741 1.00 1.24 C ATOM 71 OD1 ASP A 6 -13.806 -2.739 12.022 1.00 25.42 O ATOM 72 OD2 ASP A 6 -14.526 -4.789 12.353 1.00 71.21 O ATOM 0 H ASP A 6 -11.968 -5.211 8.446 1.00 62.14 H new ATOM 0 HA ASP A 6 -14.505 -4.060 9.168 1.00 73.23 H new ATOM 0 HB2 ASP A 6 -12.951 -5.536 10.593 1.00 2.50 H new ATOM 0 HB3 ASP A 6 -11.925 -4.126 10.772 1.00 2.50 H new ATOM 77 N CYS A 7 -12.014 -2.138 8.418 1.00 15.41 N ATOM 78 CA CYS A 7 -11.598 -0.755 8.218 1.00 13.32 C ATOM 79 C CYS A 7 -11.084 -0.541 6.797 1.00 33.34 C ATOM 80 O CYS A 7 -10.577 -1.467 6.165 1.00 4.13 O ATOM 81 CB CYS A 7 -10.513 -0.376 9.227 1.00 25.04 C ATOM 82 SG CYS A 7 -10.102 1.399 9.247 1.00 32.22 S ATOM 0 H CYS A 7 -11.400 -2.829 7.987 1.00 15.41 H new ATOM 0 HA CYS A 7 -12.467 -0.115 8.371 1.00 13.32 H new ATOM 0 HB2 CYS A 7 -10.839 -0.674 10.224 1.00 25.04 H new ATOM 0 HB3 CYS A 7 -9.610 -0.944 9.004 1.00 25.04 H new ATOM 87 N GLU A 8 -11.220 0.685 6.303 1.00 51.22 N ATOM 88 CA GLU A 8 -10.770 1.019 4.957 1.00 42.52 C ATOM 89 C GLU A 8 -9.821 2.214 4.982 1.00 42.25 C ATOM 90 O GLU A 8 -9.879 3.067 5.868 1.00 64.22 O ATOM 91 CB GLU A 8 -11.968 1.325 4.055 1.00 20.43 C ATOM 92 CG GLU A 8 -12.748 2.558 4.477 1.00 53.41 C ATOM 93 CD GLU A 8 -14.157 2.230 4.932 1.00 1.34 C ATOM 94 OE1 GLU A 8 -14.327 1.228 5.658 1.00 63.11 O ATOM 95 OE2 GLU A 8 -15.089 2.975 4.564 1.00 61.14 O ATOM 0 H GLU A 8 -11.638 1.463 6.814 1.00 51.22 H new ATOM 0 HA GLU A 8 -10.234 0.158 4.557 1.00 42.52 H new ATOM 0 HB2 GLU A 8 -11.617 1.460 3.032 1.00 20.43 H new ATOM 0 HB3 GLU A 8 -12.638 0.465 4.051 1.00 20.43 H new ATOM 0 HG2 GLU A 8 -12.217 3.060 5.286 1.00 53.41 H new ATOM 0 HG3 GLU A 8 -12.793 3.258 3.643 1.00 53.41 H new ATOM 102 N PRO A 9 -8.925 2.278 3.985 1.00 3.25 N ATOM 103 CA PRO A 9 -7.946 3.363 3.870 1.00 43.21 C ATOM 104 C PRO A 9 -8.595 4.693 3.503 1.00 40.12 C ATOM 105 O PRO A 9 -9.639 4.727 2.851 1.00 1.50 O ATOM 106 CB PRO A 9 -7.023 2.890 2.744 1.00 21.22 C ATOM 107 CG PRO A 9 -7.862 1.968 1.929 1.00 72.22 C ATOM 108 CD PRO A 9 -8.799 1.297 2.895 1.00 23.41 C ATOM 0 HA PRO A 9 -7.431 3.549 4.813 1.00 43.21 H new ATOM 0 HB2 PRO A 9 -6.663 3.729 2.148 1.00 21.22 H new ATOM 0 HB3 PRO A 9 -6.145 2.380 3.140 1.00 21.22 H new ATOM 0 HG2 PRO A 9 -8.415 2.516 1.166 1.00 72.22 H new ATOM 0 HG3 PRO A 9 -7.245 1.234 1.411 1.00 72.22 H new ATOM 0 HD2 PRO A 9 -9.763 1.081 2.435 1.00 23.41 H new ATOM 0 HD3 PRO A 9 -8.397 0.349 3.252 1.00 23.41 H new ATOM 116 N LYS A 10 -7.971 5.787 3.925 1.00 45.53 N ATOM 117 CA LYS A 10 -8.486 7.121 3.639 1.00 1.21 C ATOM 118 C LYS A 10 -7.414 8.180 3.874 1.00 43.54 C ATOM 119 O LYS A 10 -7.299 9.142 3.112 1.00 60.43 O ATOM 120 CB LYS A 10 -9.708 7.416 4.512 1.00 72.33 C ATOM 121 CG LYS A 10 -10.596 8.518 3.962 1.00 14.41 C ATOM 122 CD LYS A 10 -12.041 8.342 4.400 1.00 25.42 C ATOM 123 CE LYS A 10 -12.256 8.834 5.823 1.00 24.22 C ATOM 124 NZ LYS A 10 -13.557 9.542 5.974 1.00 22.05 N ATOM 0 H LYS A 10 -7.107 5.776 4.467 1.00 45.53 H new ATOM 0 HA LYS A 10 -8.780 7.153 2.590 1.00 1.21 H new ATOM 0 HB2 LYS A 10 -10.297 6.505 4.618 1.00 72.33 H new ATOM 0 HB3 LYS A 10 -9.372 7.696 5.510 1.00 72.33 H new ATOM 0 HG2 LYS A 10 -10.228 9.486 4.301 1.00 14.41 H new ATOM 0 HG3 LYS A 10 -10.543 8.520 2.873 1.00 14.41 H new ATOM 0 HD2 LYS A 10 -12.697 8.888 3.722 1.00 25.42 H new ATOM 0 HD3 LYS A 10 -12.317 7.290 4.332 1.00 25.42 H new ATOM 0 HE2 LYS A 10 -12.221 7.988 6.509 1.00 24.22 H new ATOM 0 HE3 LYS A 10 -11.443 9.504 6.102 1.00 24.22 H new ATOM 0 HZ1 LYS A 10 -13.666 9.862 6.958 1.00 22.05 H new ATOM 0 HZ2 LYS A 10 -13.581 10.364 5.338 1.00 22.05 H new ATOM 0 HZ3 LYS A 10 -14.334 8.895 5.732 1.00 22.05 H new ATOM 138 N LEU A 11 -6.630 7.998 4.930 1.00 2.34 N ATOM 139 CA LEU A 11 -5.565 8.938 5.264 1.00 20.02 C ATOM 140 C LEU A 11 -4.638 8.356 6.326 1.00 21.52 C ATOM 141 O LEU A 11 -5.079 7.984 7.414 1.00 23.04 O ATOM 142 CB LEU A 11 -6.159 10.258 5.758 1.00 12.12 C ATOM 143 CG LEU A 11 -5.732 11.513 4.996 1.00 12.22 C ATOM 144 CD1 LEU A 11 -6.909 12.462 4.829 1.00 4.31 C ATOM 145 CD2 LEU A 11 -4.583 12.207 5.712 1.00 24.35 C ATOM 0 H LEU A 11 -6.711 7.208 5.570 1.00 2.34 H new ATOM 0 HA LEU A 11 -4.982 9.124 4.362 1.00 20.02 H new ATOM 0 HB2 LEU A 11 -7.246 10.183 5.715 1.00 12.12 H new ATOM 0 HB3 LEU A 11 -5.890 10.385 6.807 1.00 12.12 H new ATOM 0 HG LEU A 11 -5.389 11.214 4.006 1.00 12.22 H new ATOM 0 HD11 LEU A 11 -6.586 13.349 4.285 1.00 4.31 H new ATOM 0 HD12 LEU A 11 -7.702 11.963 4.272 1.00 4.31 H new ATOM 0 HD13 LEU A 11 -7.283 12.754 5.810 1.00 4.31 H new ATOM 0 HD21 LEU A 11 -4.292 13.098 5.155 1.00 24.35 H new ATOM 0 HD22 LEU A 11 -4.899 12.493 6.715 1.00 24.35 H new ATOM 0 HD23 LEU A 11 -3.733 11.528 5.779 1.00 24.35 H new ATOM 157 N CYS A 12 -3.351 8.281 6.004 1.00 21.40 N ATOM 158 CA CYS A 12 -2.360 7.745 6.930 1.00 12.40 C ATOM 159 C CYS A 12 -0.952 8.173 6.527 1.00 40.40 C ATOM 160 O CYS A 12 -0.763 8.862 5.524 1.00 41.31 O ATOM 161 CB CYS A 12 -2.447 6.219 6.977 1.00 74.32 C ATOM 162 SG CYS A 12 -1.901 5.396 5.446 1.00 30.42 S ATOM 0 H CYS A 12 -2.970 8.585 5.108 1.00 21.40 H new ATOM 0 HA CYS A 12 -2.573 8.145 7.922 1.00 12.40 H new ATOM 0 HB2 CYS A 12 -1.841 5.857 7.808 1.00 74.32 H new ATOM 0 HB3 CYS A 12 -3.478 5.931 7.184 1.00 74.32 H new ATOM 167 N THR A 13 0.035 7.760 7.316 1.00 31.11 N ATOM 168 CA THR A 13 1.425 8.100 7.043 1.00 5.31 C ATOM 169 C THR A 13 2.292 6.849 6.963 1.00 23.12 C ATOM 170 O THR A 13 2.084 5.890 7.706 1.00 70.14 O ATOM 171 CB THR A 13 1.997 9.039 8.123 1.00 34.51 C ATOM 172 OG1 THR A 13 0.978 9.368 9.074 1.00 50.31 O ATOM 173 CG2 THR A 13 2.546 10.312 7.498 1.00 14.11 C ATOM 0 H THR A 13 -0.103 7.189 8.150 1.00 31.11 H new ATOM 0 HA THR A 13 1.441 8.612 6.081 1.00 5.31 H new ATOM 0 HB THR A 13 2.812 8.522 8.629 1.00 34.51 H new ATOM 0 HG1 THR A 13 1.349 9.963 9.758 1.00 50.31 H new ATOM 0 HG21 THR A 13 2.944 10.959 8.280 1.00 14.11 H new ATOM 0 HG22 THR A 13 3.341 10.059 6.796 1.00 14.11 H new ATOM 0 HG23 THR A 13 1.747 10.832 6.969 1.00 14.11 H new ATOM 181 N MET A 14 3.266 6.866 6.058 1.00 34.33 N ATOM 182 CA MET A 14 4.166 5.732 5.883 1.00 34.35 C ATOM 183 C MET A 14 5.313 5.788 6.888 1.00 55.14 C ATOM 184 O MET A 14 5.630 6.851 7.422 1.00 20.44 O ATOM 185 CB MET A 14 4.721 5.709 4.458 1.00 31.11 C ATOM 186 CG MET A 14 3.665 5.947 3.391 1.00 41.12 C ATOM 187 SD MET A 14 4.096 5.199 1.808 1.00 23.30 S ATOM 188 CE MET A 14 2.791 5.840 0.763 1.00 13.32 C ATOM 0 H MET A 14 3.452 7.652 5.435 1.00 34.33 H new ATOM 0 HA MET A 14 3.598 4.819 6.058 1.00 34.35 H new ATOM 0 HB2 MET A 14 5.496 6.470 4.366 1.00 31.11 H new ATOM 0 HB3 MET A 14 5.197 4.745 4.278 1.00 31.11 H new ATOM 0 HG2 MET A 14 2.712 5.543 3.732 1.00 41.12 H new ATOM 0 HG3 MET A 14 3.526 7.020 3.256 1.00 41.12 H new ATOM 0 HE1 MET A 14 2.921 5.465 -0.252 1.00 13.32 H new ATOM 0 HE2 MET A 14 1.824 5.517 1.149 1.00 13.32 H new ATOM 0 HE3 MET A 14 2.833 6.929 0.756 1.00 13.32 H new ATOM 198 N ASP A 15 5.930 4.639 7.139 1.00 13.00 N ATOM 199 CA ASP A 15 7.042 4.558 8.079 1.00 41.14 C ATOM 200 C ASP A 15 7.587 3.135 8.154 1.00 4.40 C ATOM 201 O ASP A 15 7.028 2.212 7.560 1.00 11.45 O ATOM 202 CB ASP A 15 6.599 5.022 9.467 1.00 4.22 C ATOM 203 CG ASP A 15 7.073 6.426 9.787 1.00 43.33 C ATOM 204 OD1 ASP A 15 8.272 6.710 9.581 1.00 63.53 O ATOM 205 OD2 ASP A 15 6.245 7.242 10.242 1.00 2.30 O ATOM 0 H ASP A 15 5.679 3.751 6.705 1.00 13.00 H new ATOM 0 HA ASP A 15 7.836 5.214 7.722 1.00 41.14 H new ATOM 0 HB2 ASP A 15 5.511 4.986 9.529 1.00 4.22 H new ATOM 0 HB3 ASP A 15 6.984 4.332 10.218 1.00 4.22 H new ATOM 210 N LEU A 16 8.683 2.965 8.886 1.00 14.23 N ATOM 211 CA LEU A 16 9.305 1.655 9.039 1.00 70.32 C ATOM 212 C LEU A 16 9.157 1.145 10.469 1.00 62.23 C ATOM 213 O LEU A 16 10.133 0.734 11.096 1.00 22.54 O ATOM 214 CB LEU A 16 10.786 1.724 8.660 1.00 15.24 C ATOM 215 CG LEU A 16 11.447 0.396 8.291 1.00 51.12 C ATOM 216 CD1 LEU A 16 11.167 0.046 6.837 1.00 13.45 C ATOM 217 CD2 LEU A 16 12.946 0.457 8.547 1.00 13.12 C ATOM 0 H LEU A 16 9.159 3.718 9.383 1.00 14.23 H new ATOM 0 HA LEU A 16 8.798 0.959 8.371 1.00 70.32 H new ATOM 0 HB2 LEU A 16 10.893 2.407 7.817 1.00 15.24 H new ATOM 0 HB3 LEU A 16 11.334 2.160 9.495 1.00 15.24 H new ATOM 0 HG LEU A 16 11.022 -0.386 8.920 1.00 51.12 H new ATOM 0 HD11 LEU A 16 11.645 -0.902 6.592 1.00 13.45 H new ATOM 0 HD12 LEU A 16 10.091 -0.040 6.684 1.00 13.45 H new ATOM 0 HD13 LEU A 16 11.564 0.830 6.191 1.00 13.45 H new ATOM 0 HD21 LEU A 16 13.400 -0.497 8.279 1.00 13.12 H new ATOM 0 HD22 LEU A 16 13.386 1.251 7.944 1.00 13.12 H new ATOM 0 HD23 LEU A 16 13.127 0.661 9.602 1.00 13.12 H new ATOM 229 N VAL A 17 7.930 1.173 10.978 1.00 75.44 N ATOM 230 CA VAL A 17 7.653 0.710 12.332 1.00 11.24 C ATOM 231 C VAL A 17 6.839 -0.579 12.318 1.00 41.04 C ATOM 232 O VAL A 17 5.618 -0.573 12.472 1.00 33.24 O ATOM 233 CB VAL A 17 6.892 1.775 13.145 1.00 43.14 C ATOM 234 CG1 VAL A 17 6.618 1.276 14.555 1.00 5.32 C ATOM 235 CG2 VAL A 17 7.673 3.080 13.174 1.00 41.30 C ATOM 0 H VAL A 17 7.111 1.512 10.473 1.00 75.44 H new ATOM 0 HA VAL A 17 8.617 0.522 12.804 1.00 11.24 H new ATOM 0 HB VAL A 17 5.934 1.962 12.660 1.00 43.14 H new ATOM 0 HG11 VAL A 17 6.080 2.042 15.114 1.00 5.32 H new ATOM 0 HG12 VAL A 17 6.015 0.369 14.509 1.00 5.32 H new ATOM 0 HG13 VAL A 17 7.562 1.059 15.054 1.00 5.32 H new ATOM 0 HG21 VAL A 17 7.121 3.821 13.752 1.00 41.30 H new ATOM 0 HG22 VAL A 17 8.646 2.911 13.635 1.00 41.30 H new ATOM 0 HG23 VAL A 17 7.812 3.444 12.156 1.00 41.30 H new ATOM 245 N PRO A 18 7.530 -1.713 12.127 1.00 2.34 N ATOM 246 CA PRO A 18 6.892 -3.032 12.089 1.00 50.21 C ATOM 247 C PRO A 18 6.370 -3.463 13.455 1.00 23.52 C ATOM 248 O PRO A 18 7.140 -3.624 14.403 1.00 44.33 O ATOM 249 CB PRO A 18 8.021 -3.959 11.630 1.00 15.42 C ATOM 250 CG PRO A 18 9.272 -3.267 12.047 1.00 2.42 C ATOM 251 CD PRO A 18 8.988 -1.794 11.936 1.00 70.21 C ATOM 0 HA PRO A 18 6.020 -3.044 11.435 1.00 50.21 H new ATOM 0 HB2 PRO A 18 7.939 -4.942 12.093 1.00 15.42 H new ATOM 0 HB3 PRO A 18 7.994 -4.112 10.551 1.00 15.42 H new ATOM 0 HG2 PRO A 18 9.545 -3.536 13.067 1.00 2.42 H new ATOM 0 HG3 PRO A 18 10.107 -3.553 11.408 1.00 2.42 H new ATOM 0 HD2 PRO A 18 9.525 -1.223 12.693 1.00 70.21 H new ATOM 0 HD3 PRO A 18 9.289 -1.399 10.966 1.00 70.21 H new ATOM 259 N HIS A 19 5.058 -3.651 13.550 1.00 13.13 N ATOM 260 CA HIS A 19 4.433 -4.065 14.802 1.00 63.55 C ATOM 261 C HIS A 19 3.473 -5.228 14.570 1.00 22.54 C ATOM 262 O HIS A 19 3.138 -5.553 13.431 1.00 72.31 O ATOM 263 CB HIS A 19 3.687 -2.892 15.437 1.00 5.13 C ATOM 264 CG HIS A 19 4.442 -2.236 16.552 1.00 2.13 C ATOM 265 ND1 HIS A 19 5.141 -2.769 17.582 1.00 1.43 N flip ATOM 266 CD2 HIS A 19 4.535 -0.868 16.695 1.00 14.41 C flip ATOM 267 CE1 HIS A 19 5.639 -1.723 18.320 1.00 55.02 C flip ATOM 268 NE2 HIS A 19 5.260 -0.587 17.764 1.00 33.32 N flip ATOM 0 H HIS A 19 4.407 -3.523 12.776 1.00 13.13 H new ATOM 0 HA HIS A 19 5.220 -4.395 15.481 1.00 63.55 H new ATOM 0 HB2 HIS A 19 3.472 -2.150 14.668 1.00 5.13 H new ATOM 0 HB3 HIS A 19 2.728 -3.244 15.817 1.00 5.13 H new ATOM 0 HD2 HIS A 19 4.086 -0.140 16.036 1.00 14.41 H new ATOM 0 HE1 HIS A 19 6.243 -1.815 19.211 1.00 55.02 H new ATOM 0 HE2 HIS A 19 5.488 0.348 18.102 1.00 33.32 H new ATOM 276 N CYS A 20 3.035 -5.853 15.658 1.00 13.34 N ATOM 277 CA CYS A 20 2.114 -6.980 15.575 1.00 24.32 C ATOM 278 C CYS A 20 0.684 -6.538 15.869 1.00 11.34 C ATOM 279 O CYS A 20 0.391 -6.025 16.950 1.00 71.32 O ATOM 280 CB CYS A 20 2.532 -8.079 16.554 1.00 35.34 C ATOM 281 SG CYS A 20 1.330 -9.440 16.700 1.00 33.54 S ATOM 0 H CYS A 20 3.304 -5.598 16.608 1.00 13.34 H new ATOM 0 HA CYS A 20 2.151 -7.373 14.559 1.00 24.32 H new ATOM 0 HB2 CYS A 20 3.491 -8.488 16.237 1.00 35.34 H new ATOM 0 HB3 CYS A 20 2.684 -7.636 17.538 1.00 35.34 H new ATOM 286 N PHE A 21 -0.203 -6.740 14.901 1.00 40.34 N ATOM 287 CA PHE A 21 -1.603 -6.361 15.055 1.00 62.24 C ATOM 288 C PHE A 21 -2.522 -7.541 14.753 1.00 63.44 C ATOM 289 O PHE A 21 -2.112 -8.516 14.120 1.00 54.45 O ATOM 290 CB PHE A 21 -1.941 -5.188 14.132 1.00 24.30 C ATOM 291 CG PHE A 21 -1.498 -5.396 12.712 1.00 43.21 C ATOM 292 CD1 PHE A 21 -0.207 -5.079 12.321 1.00 24.25 C ATOM 293 CD2 PHE A 21 -2.373 -5.907 11.767 1.00 21.21 C ATOM 294 CE1 PHE A 21 0.204 -5.269 11.016 1.00 63.45 C ATOM 295 CE2 PHE A 21 -1.968 -6.100 10.460 1.00 44.10 C ATOM 296 CZ PHE A 21 -0.678 -5.779 10.083 1.00 21.44 C ATOM 0 H PHE A 21 0.022 -7.164 14.001 1.00 40.34 H new ATOM 0 HA PHE A 21 -1.759 -6.057 16.090 1.00 62.24 H new ATOM 0 HB2 PHE A 21 -3.018 -5.022 14.148 1.00 24.30 H new ATOM 0 HB3 PHE A 21 -1.474 -4.283 14.521 1.00 24.30 H new ATOM 0 HD1 PHE A 21 0.486 -4.678 13.046 1.00 24.25 H new ATOM 0 HD2 PHE A 21 -3.383 -6.157 12.055 1.00 21.21 H new ATOM 0 HE1 PHE A 21 1.214 -5.019 10.725 1.00 63.45 H new ATOM 0 HE2 PHE A 21 -2.659 -6.501 9.734 1.00 44.10 H new ATOM 0 HZ PHE A 21 -0.360 -5.926 9.061 1.00 21.44 H new ATOM 306 N LEU A 22 -3.765 -7.447 15.210 1.00 32.32 N ATOM 307 CA LEU A 22 -4.744 -8.507 14.990 1.00 3.32 C ATOM 308 C LEU A 22 -5.784 -8.081 13.959 1.00 34.34 C ATOM 309 O LEU A 22 -6.331 -6.982 14.032 1.00 3.50 O ATOM 310 CB LEU A 22 -5.432 -8.873 16.306 1.00 75.10 C ATOM 311 CG LEU A 22 -4.912 -10.126 17.010 1.00 25.40 C ATOM 312 CD1 LEU A 22 -4.917 -9.933 18.518 1.00 12.34 C ATOM 313 CD2 LEU A 22 -5.744 -11.340 16.623 1.00 22.33 C ATOM 0 H LEU A 22 -4.120 -6.648 15.735 1.00 32.32 H new ATOM 0 HA LEU A 22 -4.218 -9.382 14.607 1.00 3.32 H new ATOM 0 HB2 LEU A 22 -5.335 -8.030 16.990 1.00 75.10 H new ATOM 0 HB3 LEU A 22 -6.496 -9.005 16.112 1.00 75.10 H new ATOM 0 HG LEU A 22 -3.884 -10.298 16.690 1.00 25.40 H new ATOM 0 HD11 LEU A 22 -4.544 -10.836 19.002 1.00 12.34 H new ATOM 0 HD12 LEU A 22 -4.277 -9.090 18.779 1.00 12.34 H new ATOM 0 HD13 LEU A 22 -5.934 -9.735 18.856 1.00 12.34 H new ATOM 0 HD21 LEU A 22 -5.359 -12.223 17.134 1.00 22.33 H new ATOM 0 HD22 LEU A 22 -6.782 -11.177 16.913 1.00 22.33 H new ATOM 0 HD23 LEU A 22 -5.688 -11.491 15.545 1.00 22.33 H new ATOM 325 N ASN A 23 -6.055 -8.962 13.001 1.00 10.22 N ATOM 326 CA ASN A 23 -7.032 -8.678 11.956 1.00 20.02 C ATOM 327 C ASN A 23 -8.275 -9.547 12.123 1.00 42.01 C ATOM 328 O ASN A 23 -8.194 -10.741 12.413 1.00 43.21 O ATOM 329 CB ASN A 23 -6.415 -8.910 10.576 1.00 61.54 C ATOM 330 CG ASN A 23 -6.819 -7.845 9.575 1.00 73.33 C ATOM 331 OD1 ASN A 23 -6.290 -6.734 9.586 1.00 23.01 O ATOM 332 ND2 ASN A 23 -7.763 -8.181 8.703 1.00 42.04 N ATOM 0 H ASN A 23 -5.612 -9.878 12.927 1.00 10.22 H new ATOM 0 HA ASN A 23 -7.327 -7.632 12.043 1.00 20.02 H new ATOM 0 HB2 ASN A 23 -5.329 -8.927 10.665 1.00 61.54 H new ATOM 0 HB3 ASN A 23 -6.720 -9.888 10.204 1.00 61.54 H new ATOM 0 HD21 ASN A 23 -8.077 -7.506 8.006 1.00 42.04 H new ATOM 0 HD22 ASN A 23 -8.174 -9.114 8.731 1.00 42.04 H new ATOM 339 N PRO A 24 -9.454 -8.936 11.935 1.00 2.51 N ATOM 340 CA PRO A 24 -10.736 -9.634 12.058 1.00 35.43 C ATOM 341 C PRO A 24 -10.963 -10.633 10.928 1.00 34.04 C ATOM 342 O PRO A 24 -11.901 -11.428 10.971 1.00 72.44 O ATOM 343 CB PRO A 24 -11.765 -8.503 11.987 1.00 72.14 C ATOM 344 CG PRO A 24 -11.082 -7.418 11.228 1.00 14.22 C ATOM 345 CD PRO A 24 -9.625 -7.515 11.587 1.00 14.15 C ATOM 0 HA PRO A 24 -10.793 -10.223 12.973 1.00 35.43 H new ATOM 0 HB2 PRO A 24 -12.675 -8.827 11.482 1.00 72.14 H new ATOM 0 HB3 PRO A 24 -12.055 -8.168 12.983 1.00 72.14 H new ATOM 0 HG2 PRO A 24 -11.228 -7.541 10.155 1.00 14.22 H new ATOM 0 HG3 PRO A 24 -11.486 -6.441 11.495 1.00 14.22 H new ATOM 0 HD2 PRO A 24 -8.985 -7.226 10.753 1.00 14.15 H new ATOM 0 HD3 PRO A 24 -9.373 -6.863 12.423 1.00 14.15 H new ATOM 353 N GLU A 25 -10.098 -10.586 9.920 1.00 13.41 N ATOM 354 CA GLU A 25 -10.206 -11.487 8.779 1.00 10.00 C ATOM 355 C GLU A 25 -9.111 -12.549 8.819 1.00 30.13 C ATOM 356 O GLU A 25 -9.241 -13.614 8.216 1.00 64.41 O ATOM 357 CB GLU A 25 -10.121 -10.700 7.469 1.00 23.25 C ATOM 358 CG GLU A 25 -11.468 -10.484 6.800 1.00 23.14 C ATOM 359 CD GLU A 25 -12.204 -11.783 6.539 1.00 74.40 C ATOM 360 OE1 GLU A 25 -11.803 -12.518 5.612 1.00 0.42 O ATOM 361 OE2 GLU A 25 -13.183 -12.066 7.262 1.00 2.31 O ATOM 0 H GLU A 25 -9.315 -9.934 9.870 1.00 13.41 H new ATOM 0 HA GLU A 25 -11.174 -11.985 8.833 1.00 10.00 H new ATOM 0 HB2 GLU A 25 -9.663 -9.731 7.666 1.00 23.25 H new ATOM 0 HB3 GLU A 25 -9.463 -11.229 6.779 1.00 23.25 H new ATOM 0 HG2 GLU A 25 -12.084 -9.842 7.430 1.00 23.14 H new ATOM 0 HG3 GLU A 25 -11.321 -9.958 5.857 1.00 23.14 H new ATOM 368 N LYS A 26 -8.032 -12.251 9.534 1.00 3.44 N ATOM 369 CA LYS A 26 -6.913 -13.178 9.655 1.00 10.15 C ATOM 370 C LYS A 26 -6.511 -13.358 11.116 1.00 73.11 C ATOM 371 O LYS A 26 -6.702 -14.427 11.695 1.00 44.22 O ATOM 372 CB LYS A 26 -5.717 -12.675 8.845 1.00 44.32 C ATOM 373 CG LYS A 26 -6.109 -11.908 7.593 1.00 22.44 C ATOM 374 CD LYS A 26 -5.128 -12.153 6.459 1.00 22.12 C ATOM 375 CE LYS A 26 -5.304 -11.137 5.341 1.00 61.21 C ATOM 376 NZ LYS A 26 -5.870 -11.758 4.112 1.00 74.23 N ATOM 0 H LYS A 26 -7.908 -11.374 10.039 1.00 3.44 H new ATOM 0 HA LYS A 26 -7.230 -14.144 9.262 1.00 10.15 H new ATOM 0 HB2 LYS A 26 -5.105 -12.032 9.478 1.00 44.32 H new ATOM 0 HB3 LYS A 26 -5.098 -13.526 8.561 1.00 44.32 H new ATOM 0 HG2 LYS A 26 -7.110 -12.207 7.281 1.00 22.44 H new ATOM 0 HG3 LYS A 26 -6.150 -10.842 7.816 1.00 22.44 H new ATOM 0 HD2 LYS A 26 -4.108 -12.102 6.841 1.00 22.12 H new ATOM 0 HD3 LYS A 26 -5.271 -13.159 6.064 1.00 22.12 H new ATOM 0 HE2 LYS A 26 -5.961 -10.336 5.679 1.00 61.21 H new ATOM 0 HE3 LYS A 26 -4.341 -10.683 5.108 1.00 61.21 H new ATOM 0 HZ1 LYS A 26 -5.975 -11.033 3.374 1.00 74.23 H new ATOM 0 HZ2 LYS A 26 -5.231 -12.506 3.775 1.00 74.23 H new ATOM 0 HZ3 LYS A 26 -6.801 -12.169 4.328 1.00 74.23 H new ATOM 390 N GLY A 27 -5.956 -12.304 11.707 1.00 64.53 N ATOM 391 CA GLY A 27 -5.537 -12.367 13.095 1.00 74.31 C ATOM 392 C GLY A 27 -4.164 -11.765 13.314 1.00 23.25 C ATOM 393 O GLY A 27 -3.854 -10.699 12.782 1.00 0.13 O ATOM 0 H GLY A 27 -5.789 -11.408 11.249 1.00 64.53 H new ATOM 0 HA2 GLY A 27 -6.264 -11.842 13.715 1.00 74.31 H new ATOM 0 HA3 GLY A 27 -5.531 -13.407 13.423 1.00 74.31 H new ATOM 397 N ILE A 28 -3.339 -12.448 14.101 1.00 30.22 N ATOM 398 CA ILE A 28 -1.991 -11.974 14.390 1.00 55.50 C ATOM 399 C ILE A 28 -1.196 -11.761 13.106 1.00 35.22 C ATOM 400 O ILE A 28 -1.040 -12.679 12.301 1.00 72.21 O ATOM 401 CB ILE A 28 -1.229 -12.959 15.295 1.00 34.14 C ATOM 402 CG1 ILE A 28 0.243 -12.557 15.397 1.00 24.54 C ATOM 403 CG2 ILE A 28 -1.361 -14.378 14.763 1.00 75.12 C ATOM 404 CD1 ILE A 28 1.152 -13.357 14.490 1.00 50.12 C ATOM 0 H ILE A 28 -3.581 -13.331 14.550 1.00 30.22 H new ATOM 0 HA ILE A 28 -2.097 -11.023 14.911 1.00 55.50 H new ATOM 0 HB ILE A 28 -1.665 -12.924 16.293 1.00 34.14 H new ATOM 0 HG12 ILE A 28 0.340 -11.499 15.154 1.00 24.54 H new ATOM 0 HG13 ILE A 28 0.574 -12.679 16.428 1.00 24.54 H new ATOM 0 HG21 ILE A 28 -0.817 -15.063 15.414 1.00 75.12 H new ATOM 0 HG22 ILE A 28 -2.413 -14.661 14.738 1.00 75.12 H new ATOM 0 HG23 ILE A 28 -0.947 -14.429 13.756 1.00 75.12 H new ATOM 0 HD11 ILE A 28 2.180 -13.018 14.615 1.00 50.12 H new ATOM 0 HD12 ILE A 28 1.084 -14.414 14.748 1.00 50.12 H new ATOM 0 HD13 ILE A 28 0.847 -13.216 13.453 1.00 50.12 H new ATOM 416 N VAL A 29 -0.694 -10.544 12.922 1.00 21.51 N ATOM 417 CA VAL A 29 0.088 -10.212 11.737 1.00 2.55 C ATOM 418 C VAL A 29 1.084 -9.096 12.032 1.00 2.43 C ATOM 419 O VAL A 29 0.722 -8.054 12.581 1.00 63.54 O ATOM 420 CB VAL A 29 -0.818 -9.780 10.569 1.00 33.24 C ATOM 421 CG1 VAL A 29 0.019 -9.348 9.375 1.00 33.20 C ATOM 422 CG2 VAL A 29 -1.766 -10.907 10.187 1.00 12.10 C ATOM 0 H VAL A 29 -0.815 -9.772 13.578 1.00 21.51 H new ATOM 0 HA VAL A 29 0.630 -11.114 11.452 1.00 2.55 H new ATOM 0 HB VAL A 29 -1.415 -8.927 10.891 1.00 33.24 H new ATOM 0 HG11 VAL A 29 -0.639 -9.046 8.560 1.00 33.20 H new ATOM 0 HG12 VAL A 29 0.653 -8.508 9.660 1.00 33.20 H new ATOM 0 HG13 VAL A 29 0.644 -10.180 9.049 1.00 33.20 H new ATOM 0 HG21 VAL A 29 -2.399 -10.585 9.360 1.00 12.10 H new ATOM 0 HG22 VAL A 29 -1.189 -11.781 9.884 1.00 12.10 H new ATOM 0 HG23 VAL A 29 -2.390 -11.164 11.043 1.00 12.10 H new ATOM 432 N VAL A 30 2.342 -9.320 11.664 1.00 13.32 N ATOM 433 CA VAL A 30 3.391 -8.332 11.888 1.00 61.45 C ATOM 434 C VAL A 30 3.749 -7.609 10.594 1.00 24.12 C ATOM 435 O VAL A 30 4.222 -8.223 9.637 1.00 13.12 O ATOM 436 CB VAL A 30 4.661 -8.984 12.467 1.00 33.10 C ATOM 437 CG1 VAL A 30 5.103 -10.154 11.601 1.00 3.14 C ATOM 438 CG2 VAL A 30 5.774 -7.956 12.598 1.00 23.14 C ATOM 0 H VAL A 30 2.659 -10.176 11.210 1.00 13.32 H new ATOM 0 HA VAL A 30 3.001 -7.612 12.607 1.00 61.45 H new ATOM 0 HB VAL A 30 4.432 -9.366 13.462 1.00 33.10 H new ATOM 0 HG11 VAL A 30 6.001 -10.602 12.026 1.00 3.14 H new ATOM 0 HG12 VAL A 30 4.309 -10.900 11.564 1.00 3.14 H new ATOM 0 HG13 VAL A 30 5.316 -9.800 10.592 1.00 3.14 H new ATOM 0 HG21 VAL A 30 6.664 -8.433 13.009 1.00 23.14 H new ATOM 0 HG22 VAL A 30 6.004 -7.542 11.616 1.00 23.14 H new ATOM 0 HG23 VAL A 30 5.453 -7.155 13.263 1.00 23.14 H new ATOM 448 N VAL A 31 3.522 -6.300 10.572 1.00 0.44 N ATOM 449 CA VAL A 31 3.822 -5.491 9.397 1.00 63.01 C ATOM 450 C VAL A 31 4.231 -4.076 9.793 1.00 75.55 C ATOM 451 O VAL A 31 3.913 -3.610 10.887 1.00 22.33 O ATOM 452 CB VAL A 31 2.615 -5.417 8.443 1.00 22.30 C ATOM 453 CG1 VAL A 31 3.038 -4.871 7.088 1.00 53.21 C ATOM 454 CG2 VAL A 31 1.968 -6.786 8.297 1.00 71.22 C ATOM 0 H VAL A 31 3.131 -5.777 11.355 1.00 0.44 H new ATOM 0 HA VAL A 31 4.652 -5.975 8.883 1.00 63.01 H new ATOM 0 HB VAL A 31 1.878 -4.735 8.868 1.00 22.30 H new ATOM 0 HG11 VAL A 31 2.172 -4.826 6.427 1.00 53.21 H new ATOM 0 HG12 VAL A 31 3.452 -3.870 7.212 1.00 53.21 H new ATOM 0 HG13 VAL A 31 3.793 -5.525 6.652 1.00 53.21 H new ATOM 0 HG21 VAL A 31 1.117 -6.716 7.620 1.00 71.22 H new ATOM 0 HG22 VAL A 31 2.695 -7.491 7.894 1.00 71.22 H new ATOM 0 HG23 VAL A 31 1.628 -7.133 9.272 1.00 71.22 H new ATOM 464 N HIS A 32 4.936 -3.397 8.894 1.00 1.21 N ATOM 465 CA HIS A 32 5.387 -2.033 9.149 1.00 65.42 C ATOM 466 C HIS A 32 4.600 -1.034 8.307 1.00 61.25 C ATOM 467 O HIS A 32 4.145 -1.355 7.210 1.00 53.35 O ATOM 468 CB HIS A 32 6.881 -1.904 8.850 1.00 25.13 C ATOM 469 CG HIS A 32 7.286 -2.514 7.543 1.00 1.25 C ATOM 470 ND1 HIS A 32 7.588 -3.851 7.398 1.00 32.44 N ATOM 471 CD2 HIS A 32 7.437 -1.961 6.317 1.00 15.43 C ATOM 472 CE1 HIS A 32 7.908 -4.094 6.140 1.00 71.31 C ATOM 473 NE2 HIS A 32 7.824 -2.963 5.463 1.00 75.42 N ATOM 0 H HIS A 32 5.207 -3.768 7.983 1.00 1.21 H new ATOM 0 HA HIS A 32 5.214 -1.810 10.202 1.00 65.42 H new ATOM 0 HB2 HIS A 32 7.153 -0.848 8.848 1.00 25.13 H new ATOM 0 HB3 HIS A 32 7.446 -2.378 9.653 1.00 25.13 H new ATOM 0 HD2 HIS A 32 7.282 -0.924 6.059 1.00 15.43 H new ATOM 0 HE1 HIS A 32 8.190 -5.054 5.734 1.00 71.31 H new ATOM 0 HE2 HIS A 32 8.016 -2.852 4.467 1.00 75.42 H new ATOM 481 N GLY A 33 4.443 0.179 8.829 1.00 60.45 N ATOM 482 CA GLY A 33 3.710 1.205 8.112 1.00 54.43 C ATOM 483 C GLY A 33 2.658 1.876 8.974 1.00 63.22 C ATOM 484 O GLY A 33 1.762 1.216 9.498 1.00 61.21 O ATOM 0 H GLY A 33 4.810 0.469 9.735 1.00 60.45 H new ATOM 0 HA2 GLY A 33 4.409 1.957 7.745 1.00 54.43 H new ATOM 0 HA3 GLY A 33 3.231 0.762 7.239 1.00 54.43 H new ATOM 488 N GLY A 34 2.769 3.192 9.123 1.00 53.51 N ATOM 489 CA GLY A 34 1.815 3.930 9.930 1.00 54.20 C ATOM 490 C GLY A 34 0.379 3.655 9.527 1.00 24.04 C ATOM 491 O GLY A 34 -0.536 3.774 10.343 1.00 42.23 O ATOM 0 H GLY A 34 3.502 3.760 8.699 1.00 53.51 H new ATOM 0 HA2 GLY A 34 1.951 3.667 10.979 1.00 54.20 H new ATOM 0 HA3 GLY A 34 2.016 4.997 9.840 1.00 54.20 H new ATOM 495 N CYS A 35 0.180 3.287 8.266 1.00 5.21 N ATOM 496 CA CYS A 35 -1.154 2.996 7.755 1.00 4.22 C ATOM 497 C CYS A 35 -1.789 1.839 8.521 1.00 41.30 C ATOM 498 O CYS A 35 -2.933 1.930 8.966 1.00 24.12 O ATOM 499 CB CYS A 35 -1.089 2.661 6.264 1.00 74.12 C ATOM 500 SG CYS A 35 -2.339 3.520 5.254 1.00 22.02 S ATOM 0 H CYS A 35 0.926 3.183 7.579 1.00 5.21 H new ATOM 0 HA CYS A 35 -1.772 3.883 7.895 1.00 4.22 H new ATOM 0 HB2 CYS A 35 -0.097 2.914 5.889 1.00 74.12 H new ATOM 0 HB3 CYS A 35 -1.212 1.585 6.138 1.00 74.12 H new ATOM 505 N ALA A 36 -1.038 0.753 8.670 1.00 34.31 N ATOM 506 CA ALA A 36 -1.527 -0.421 9.384 1.00 44.15 C ATOM 507 C ALA A 36 -1.855 -0.084 10.834 1.00 22.42 C ATOM 508 O ALA A 36 -2.753 -0.678 11.432 1.00 34.00 O ATOM 509 CB ALA A 36 -0.500 -1.542 9.319 1.00 34.50 C ATOM 0 H ALA A 36 -0.089 0.661 8.306 1.00 34.31 H new ATOM 0 HA ALA A 36 -2.445 -0.755 8.900 1.00 44.15 H new ATOM 0 HB1 ALA A 36 -0.877 -2.413 9.856 1.00 34.50 H new ATOM 0 HB2 ALA A 36 -0.318 -1.808 8.278 1.00 34.50 H new ATOM 0 HB3 ALA A 36 0.432 -1.209 9.777 1.00 34.50 H new ATOM 515 N LEU A 37 -1.121 0.870 11.396 1.00 52.24 N ATOM 516 CA LEU A 37 -1.334 1.286 12.778 1.00 60.43 C ATOM 517 C LEU A 37 -2.554 2.195 12.892 1.00 64.55 C ATOM 518 O LEU A 37 -3.386 2.024 13.782 1.00 11.42 O ATOM 519 CB LEU A 37 -0.095 2.007 13.311 1.00 62.22 C ATOM 520 CG LEU A 37 -0.018 2.177 14.828 1.00 31.14 C ATOM 521 CD1 LEU A 37 0.407 0.876 15.491 1.00 65.44 C ATOM 522 CD2 LEU A 37 0.942 3.301 15.191 1.00 35.23 C ATOM 0 H LEU A 37 -0.373 1.370 10.916 1.00 52.24 H new ATOM 0 HA LEU A 37 -1.513 0.393 13.377 1.00 60.43 H new ATOM 0 HB2 LEU A 37 0.789 1.460 12.982 1.00 62.22 H new ATOM 0 HB3 LEU A 37 -0.048 2.995 12.852 1.00 62.22 H new ATOM 0 HG LEU A 37 -1.010 2.440 15.195 1.00 31.14 H new ATOM 0 HD11 LEU A 37 0.456 1.017 16.571 1.00 65.44 H new ATOM 0 HD12 LEU A 37 -0.318 0.096 15.260 1.00 65.44 H new ATOM 0 HD13 LEU A 37 1.388 0.581 15.119 1.00 65.44 H new ATOM 0 HD21 LEU A 37 0.984 3.408 16.275 1.00 35.23 H new ATOM 0 HD22 LEU A 37 1.936 3.067 14.810 1.00 35.23 H new ATOM 0 HD23 LEU A 37 0.594 4.234 14.748 1.00 35.23 H new ATOM 534 N SER A 38 -2.654 3.159 11.982 1.00 25.12 N ATOM 535 CA SER A 38 -3.771 4.096 11.981 1.00 22.13 C ATOM 536 C SER A 38 -5.093 3.365 11.769 1.00 21.32 C ATOM 537 O SER A 38 -6.084 3.639 12.447 1.00 64.30 O ATOM 538 CB SER A 38 -3.578 5.151 10.891 1.00 40.24 C ATOM 539 OG SER A 38 -2.420 5.931 11.135 1.00 52.15 O ATOM 0 H SER A 38 -1.975 3.311 11.236 1.00 25.12 H new ATOM 0 HA SER A 38 -3.800 4.589 12.953 1.00 22.13 H new ATOM 0 HB2 SER A 38 -3.494 4.664 9.920 1.00 40.24 H new ATOM 0 HB3 SER A 38 -4.454 5.798 10.848 1.00 40.24 H new ATOM 0 HG SER A 38 -1.621 5.406 10.919 1.00 52.15 H new ATOM 545 N LYS A 39 -5.101 2.432 10.823 1.00 43.01 N ATOM 546 CA LYS A 39 -6.299 1.659 10.520 1.00 70.40 C ATOM 547 C LYS A 39 -6.578 0.636 11.617 1.00 53.03 C ATOM 548 O LYS A 39 -7.734 0.343 11.926 1.00 5.54 O ATOM 549 CB LYS A 39 -6.146 0.949 9.173 1.00 63.40 C ATOM 550 CG LYS A 39 -5.988 1.899 7.999 1.00 52.12 C ATOM 551 CD LYS A 39 -6.550 1.303 6.719 1.00 22.42 C ATOM 552 CE LYS A 39 -5.708 0.133 6.233 1.00 45.33 C ATOM 553 NZ LYS A 39 -4.383 0.580 5.718 1.00 34.30 N ATOM 0 H LYS A 39 -4.290 2.193 10.252 1.00 43.01 H new ATOM 0 HA LYS A 39 -7.142 2.348 10.467 1.00 70.40 H new ATOM 0 HB2 LYS A 39 -5.279 0.290 9.216 1.00 63.40 H new ATOM 0 HB3 LYS A 39 -7.018 0.317 9.004 1.00 63.40 H new ATOM 0 HG2 LYS A 39 -6.497 2.838 8.218 1.00 52.12 H new ATOM 0 HG3 LYS A 39 -4.933 2.134 7.859 1.00 52.12 H new ATOM 0 HD2 LYS A 39 -7.574 0.970 6.890 1.00 22.42 H new ATOM 0 HD3 LYS A 39 -6.590 2.070 5.946 1.00 22.42 H new ATOM 0 HE2 LYS A 39 -5.561 -0.573 7.050 1.00 45.33 H new ATOM 0 HE3 LYS A 39 -6.244 -0.398 5.446 1.00 45.33 H new ATOM 0 HZ1 LYS A 39 -4.308 0.349 4.707 1.00 34.30 H new ATOM 0 HZ2 LYS A 39 -4.289 1.608 5.847 1.00 34.30 H new ATOM 0 HZ3 LYS A 39 -3.626 0.095 6.241 1.00 34.30 H new ATOM 567 N TYR A 40 -5.514 0.097 12.201 1.00 14.04 N ATOM 568 CA TYR A 40 -5.645 -0.894 13.263 1.00 15.42 C ATOM 569 C TYR A 40 -6.549 -0.379 14.380 1.00 43.11 C ATOM 570 O TYR A 40 -7.370 -1.119 14.922 1.00 51.14 O ATOM 571 CB TYR A 40 -4.270 -1.251 13.829 1.00 61.04 C ATOM 572 CG TYR A 40 -4.331 -2.012 15.134 1.00 43.31 C ATOM 573 CD1 TYR A 40 -4.682 -3.356 15.162 1.00 4.30 C ATOM 574 CD2 TYR A 40 -4.036 -1.386 16.339 1.00 33.23 C ATOM 575 CE1 TYR A 40 -4.739 -4.054 16.352 1.00 32.15 C ATOM 576 CE2 TYR A 40 -4.090 -2.077 17.534 1.00 22.24 C ATOM 577 CZ TYR A 40 -4.442 -3.411 17.536 1.00 53.32 C ATOM 578 OH TYR A 40 -4.497 -4.103 18.724 1.00 71.44 O ATOM 0 H TYR A 40 -4.551 0.329 11.957 1.00 14.04 H new ATOM 0 HA TYR A 40 -6.098 -1.789 12.836 1.00 15.42 H new ATOM 0 HB2 TYR A 40 -3.728 -1.848 13.095 1.00 61.04 H new ATOM 0 HB3 TYR A 40 -3.699 -0.335 13.979 1.00 61.04 H new ATOM 0 HD1 TYR A 40 -4.914 -3.863 14.237 1.00 4.30 H new ATOM 0 HD2 TYR A 40 -3.760 -0.342 16.341 1.00 33.23 H new ATOM 0 HE1 TYR A 40 -5.015 -5.098 16.356 1.00 32.15 H new ATOM 0 HE2 TYR A 40 -3.858 -1.576 18.462 1.00 22.24 H new ATOM 0 HH TYR A 40 -4.363 -5.058 18.553 1.00 71.44 H new ATOM 588 N LYS A 41 -6.391 0.896 14.719 1.00 22.03 N ATOM 589 CA LYS A 41 -7.192 1.513 15.770 1.00 43.54 C ATOM 590 C LYS A 41 -8.638 1.689 15.319 1.00 52.03 C ATOM 591 O LYS A 41 -9.552 1.760 16.142 1.00 65.24 O ATOM 592 CB LYS A 41 -6.600 2.870 16.160 1.00 61.30 C ATOM 593 CG LYS A 41 -7.285 3.512 17.354 1.00 75.34 C ATOM 594 CD LYS A 41 -6.651 4.845 17.711 1.00 44.23 C ATOM 595 CE LYS A 41 -6.940 5.232 19.153 1.00 25.41 C ATOM 596 NZ LYS A 41 -6.295 6.522 19.521 1.00 3.53 N ATOM 0 H LYS A 41 -5.715 1.522 14.281 1.00 22.03 H new ATOM 0 HA LYS A 41 -7.178 0.854 16.638 1.00 43.54 H new ATOM 0 HB2 LYS A 41 -5.541 2.744 16.384 1.00 61.30 H new ATOM 0 HB3 LYS A 41 -6.667 3.545 15.307 1.00 61.30 H new ATOM 0 HG2 LYS A 41 -8.342 3.659 17.132 1.00 75.34 H new ATOM 0 HG3 LYS A 41 -7.229 2.841 18.211 1.00 75.34 H new ATOM 0 HD2 LYS A 41 -5.573 4.789 17.557 1.00 44.23 H new ATOM 0 HD3 LYS A 41 -7.029 5.619 17.043 1.00 44.23 H new ATOM 0 HE2 LYS A 41 -8.017 5.310 19.299 1.00 25.41 H new ATOM 0 HE3 LYS A 41 -6.584 4.445 19.818 1.00 25.41 H new ATOM 0 HZ1 LYS A 41 -6.516 6.751 20.511 1.00 3.53 H new ATOM 0 HZ2 LYS A 41 -5.265 6.440 19.406 1.00 3.53 H new ATOM 0 HZ3 LYS A 41 -6.653 7.278 18.903 1.00 3.53 H new ATOM 610 N CYS A 42 -8.840 1.757 14.007 1.00 12.31 N ATOM 611 CA CYS A 42 -10.176 1.923 13.446 1.00 4.32 C ATOM 612 C CYS A 42 -10.902 0.584 13.366 1.00 72.11 C ATOM 613 O CYS A 42 -12.025 0.446 13.850 1.00 12.42 O ATOM 614 CB CYS A 42 -10.092 2.555 12.055 1.00 33.02 C ATOM 615 SG CYS A 42 -11.390 1.996 10.906 1.00 73.02 S ATOM 0 H CYS A 42 -8.095 1.700 13.312 1.00 12.31 H new ATOM 0 HA CYS A 42 -10.741 2.583 14.104 1.00 4.32 H new ATOM 0 HB2 CYS A 42 -10.153 3.639 12.156 1.00 33.02 H new ATOM 0 HB3 CYS A 42 -9.117 2.329 11.623 1.00 33.02 H new ATOM 620 N GLN A 43 -10.253 -0.399 12.751 1.00 23.54 N ATOM 621 CA GLN A 43 -10.837 -1.728 12.607 1.00 13.55 C ATOM 622 C GLN A 43 -11.097 -2.359 13.971 1.00 12.44 C ATOM 623 O GLN A 43 -12.157 -2.938 14.206 1.00 65.41 O ATOM 624 CB GLN A 43 -9.915 -2.627 11.783 1.00 22.45 C ATOM 625 CG GLN A 43 -8.448 -2.508 12.166 1.00 73.14 C ATOM 626 CD GLN A 43 -7.844 -3.834 12.584 1.00 74.20 C ATOM 627 OE1 GLN A 43 -7.153 -3.922 13.599 1.00 44.22 O ATOM 628 NE2 GLN A 43 -8.104 -4.876 11.802 1.00 4.23 N ATOM 0 H GLN A 43 -9.323 -0.301 12.344 1.00 23.54 H new ATOM 0 HA GLN A 43 -11.790 -1.624 12.088 1.00 13.55 H new ATOM 0 HB2 GLN A 43 -10.230 -3.664 11.902 1.00 22.45 H new ATOM 0 HB3 GLN A 43 -10.028 -2.379 10.728 1.00 22.45 H new ATOM 0 HG2 GLN A 43 -7.887 -2.108 11.321 1.00 73.14 H new ATOM 0 HG3 GLN A 43 -8.347 -1.793 12.983 1.00 73.14 H new ATOM 0 HE21 GLN A 43 -8.682 -4.758 10.970 1.00 4.23 H new ATOM 0 HE22 GLN A 43 -7.726 -5.794 12.034 1.00 4.23 H new ATOM 637 N ASN A 44 -10.123 -2.242 14.867 1.00 3.55 N ATOM 638 CA ASN A 44 -10.246 -2.802 16.208 1.00 0.34 C ATOM 639 C ASN A 44 -9.749 -1.813 17.259 1.00 53.12 C ATOM 640 O ASN A 44 -8.638 -1.925 17.776 1.00 3.30 O ATOM 641 CB ASN A 44 -9.460 -4.110 16.311 1.00 24.13 C ATOM 642 CG ASN A 44 -9.807 -5.082 15.200 1.00 22.23 C ATOM 643 OD1 ASN A 44 -8.925 -5.595 14.511 1.00 50.32 O ATOM 644 ND2 ASN A 44 -11.097 -5.340 15.022 1.00 72.22 N ATOM 0 H ASN A 44 -9.239 -1.764 14.689 1.00 3.55 H new ATOM 0 HA ASN A 44 -11.301 -3.004 16.395 1.00 0.34 H new ATOM 0 HB2 ASN A 44 -8.392 -3.893 16.280 1.00 24.13 H new ATOM 0 HB3 ASN A 44 -9.662 -4.577 17.275 1.00 24.13 H new ATOM 0 HD21 ASN A 44 -11.392 -5.987 14.290 1.00 72.22 H new ATOM 0 HD22 ASN A 44 -11.794 -4.892 15.617 1.00 72.22 H new ATOM 651 N PRO A 45 -10.592 -0.821 17.583 1.00 71.10 N ATOM 652 CA PRO A 45 -10.261 0.206 18.575 1.00 14.11 C ATOM 653 C PRO A 45 -10.216 -0.351 19.994 1.00 74.33 C ATOM 654 O PRO A 45 -9.828 0.344 20.932 1.00 61.35 O ATOM 655 CB PRO A 45 -11.403 1.216 18.434 1.00 44.55 C ATOM 656 CG PRO A 45 -12.543 0.426 17.890 1.00 3.41 C ATOM 657 CD PRO A 45 -11.933 -0.626 17.006 1.00 30.43 C ATOM 0 HA PRO A 45 -9.272 0.632 18.405 1.00 14.11 H new ATOM 0 HB2 PRO A 45 -11.655 1.665 19.395 1.00 44.55 H new ATOM 0 HB3 PRO A 45 -11.130 2.031 17.763 1.00 44.55 H new ATOM 0 HG2 PRO A 45 -13.122 -0.028 18.694 1.00 3.41 H new ATOM 0 HG3 PRO A 45 -13.225 1.062 17.326 1.00 3.41 H new ATOM 0 HD2 PRO A 45 -12.514 -1.548 17.019 1.00 30.43 H new ATOM 0 HD3 PRO A 45 -11.880 -0.297 15.968 1.00 30.43 H new ATOM 665 N ASN A 46 -10.616 -1.610 20.143 1.00 61.11 N ATOM 666 CA ASN A 46 -10.621 -2.261 21.448 1.00 1.32 C ATOM 667 C ASN A 46 -9.460 -3.243 21.571 1.00 40.02 C ATOM 668 O ASN A 46 -9.070 -3.625 22.675 1.00 60.34 O ATOM 669 CB ASN A 46 -11.947 -2.990 21.672 1.00 21.53 C ATOM 670 CG ASN A 46 -12.164 -4.113 20.676 1.00 35.34 C ATOM 671 OD1 ASN A 46 -11.561 -5.181 20.786 1.00 43.42 O ATOM 672 ND2 ASN A 46 -13.030 -3.877 19.698 1.00 55.50 N ATOM 0 H ASN A 46 -10.941 -2.199 19.376 1.00 61.11 H new ATOM 0 HA ASN A 46 -10.504 -1.491 22.211 1.00 1.32 H new ATOM 0 HB2 ASN A 46 -11.969 -3.396 22.683 1.00 21.53 H new ATOM 0 HB3 ASN A 46 -12.768 -2.277 21.596 1.00 21.53 H new ATOM 0 HD21 ASN A 46 -13.218 -4.596 18.999 1.00 55.50 H new ATOM 0 HD22 ASN A 46 -13.507 -2.977 19.646 1.00 55.50 H new ATOM 679 N HIS A 47 -8.911 -3.648 20.430 1.00 52.43 N ATOM 680 CA HIS A 47 -7.794 -4.585 20.409 1.00 45.41 C ATOM 681 C HIS A 47 -6.539 -3.947 20.999 1.00 32.30 C ATOM 682 O HIS A 47 -6.471 -2.730 21.168 1.00 75.31 O ATOM 683 CB HIS A 47 -7.518 -5.051 18.979 1.00 33.21 C ATOM 684 CG HIS A 47 -8.275 -6.286 18.596 1.00 41.53 C ATOM 685 ND1 HIS A 47 -9.386 -6.731 19.281 1.00 43.41 N ATOM 686 CD2 HIS A 47 -8.076 -7.169 17.590 1.00 22.41 C ATOM 687 CE1 HIS A 47 -9.836 -7.836 18.714 1.00 11.25 C ATOM 688 NE2 HIS A 47 -9.059 -8.123 17.686 1.00 70.32 N ATOM 0 H HIS A 47 -9.222 -3.342 19.508 1.00 52.43 H new ATOM 0 HA HIS A 47 -8.064 -5.447 21.019 1.00 45.41 H new ATOM 0 HB2 HIS A 47 -7.775 -4.248 18.288 1.00 33.21 H new ATOM 0 HB3 HIS A 47 -6.450 -5.239 18.866 1.00 33.21 H new ATOM 0 HD1 HIS A 47 -9.796 -6.278 20.098 1.00 43.41 H new ATOM 0 HD2 HIS A 47 -7.291 -7.131 16.850 1.00 22.41 H new ATOM 0 HE1 HIS A 47 -10.694 -8.407 19.037 1.00 11.25 H new ATOM 696 N GLU A 48 -5.550 -4.778 21.311 1.00 64.31 N ATOM 697 CA GLU A 48 -4.299 -4.295 21.884 1.00 42.23 C ATOM 698 C GLU A 48 -3.107 -4.739 21.041 1.00 42.34 C ATOM 699 O GLU A 48 -2.827 -5.932 20.919 1.00 11.52 O ATOM 700 CB GLU A 48 -4.140 -4.802 23.319 1.00 45.34 C ATOM 701 CG GLU A 48 -3.627 -3.746 24.284 1.00 63.14 C ATOM 702 CD GLU A 48 -3.449 -4.280 25.692 1.00 53.12 C ATOM 703 OE1 GLU A 48 -2.842 -5.360 25.845 1.00 21.04 O ATOM 704 OE2 GLU A 48 -3.918 -3.616 26.640 1.00 31.55 O ATOM 0 H GLU A 48 -5.590 -5.788 21.177 1.00 64.31 H new ATOM 0 HA GLU A 48 -4.330 -3.205 21.893 1.00 42.23 H new ATOM 0 HB2 GLU A 48 -5.103 -5.170 23.674 1.00 45.34 H new ATOM 0 HB3 GLU A 48 -3.454 -5.649 23.322 1.00 45.34 H new ATOM 0 HG2 GLU A 48 -2.674 -3.361 23.922 1.00 63.14 H new ATOM 0 HG3 GLU A 48 -4.323 -2.907 24.303 1.00 63.14 H new ATOM 711 N LYS A 49 -2.408 -3.770 20.459 1.00 43.00 N ATOM 712 CA LYS A 49 -1.245 -4.058 19.627 1.00 32.24 C ATOM 713 C LYS A 49 -0.057 -4.485 20.483 1.00 63.22 C ATOM 714 O LYS A 49 0.216 -3.890 21.526 1.00 32.33 O ATOM 715 CB LYS A 49 -0.872 -2.830 18.793 1.00 30.45 C ATOM 716 CG LYS A 49 0.476 -2.951 18.103 1.00 14.32 C ATOM 717 CD LYS A 49 0.833 -1.679 17.353 1.00 5.31 C ATOM 718 CE LYS A 49 1.705 -0.761 18.197 1.00 52.33 C ATOM 719 NZ LYS A 49 0.891 0.120 19.079 1.00 14.21 N ATOM 0 H LYS A 49 -2.627 -2.778 20.548 1.00 43.00 H new ATOM 0 HA LYS A 49 -1.502 -4.879 18.958 1.00 32.24 H new ATOM 0 HB2 LYS A 49 -1.643 -2.665 18.040 1.00 30.45 H new ATOM 0 HB3 LYS A 49 -0.863 -1.952 19.438 1.00 30.45 H new ATOM 0 HG2 LYS A 49 1.247 -3.167 18.843 1.00 14.32 H new ATOM 0 HG3 LYS A 49 0.457 -3.791 17.409 1.00 14.32 H new ATOM 0 HD2 LYS A 49 1.356 -1.933 16.431 1.00 5.31 H new ATOM 0 HD3 LYS A 49 -0.079 -1.155 17.068 1.00 5.31 H new ATOM 0 HE2 LYS A 49 2.380 -1.361 18.807 1.00 52.33 H new ATOM 0 HE3 LYS A 49 2.325 -0.148 17.544 1.00 52.33 H new ATOM 0 HZ1 LYS A 49 1.425 0.987 19.292 1.00 14.21 H new ATOM 0 HZ2 LYS A 49 0.004 0.370 18.597 1.00 14.21 H new ATOM 0 HZ3 LYS A 49 0.675 -0.380 19.965 1.00 14.21 H new ATOM 733 N LEU A 50 0.648 -5.518 20.034 1.00 4.22 N ATOM 734 CA LEU A 50 1.810 -6.024 20.758 1.00 14.41 C ATOM 735 C LEU A 50 1.472 -6.271 22.225 1.00 53.12 C ATOM 736 O LEU A 50 0.303 -6.297 22.607 1.00 13.23 O ATOM 737 CB LEU A 50 2.972 -5.036 20.650 1.00 5.44 C ATOM 738 CG LEU A 50 4.358 -5.649 20.443 1.00 74.30 C ATOM 739 CD1 LEU A 50 4.567 -6.013 18.981 1.00 11.12 C ATOM 740 CD2 LEU A 50 5.441 -4.692 20.917 1.00 44.12 C ATOM 0 H LEU A 50 0.436 -6.021 19.173 1.00 4.22 H new ATOM 0 HA LEU A 50 2.104 -6.972 20.307 1.00 14.41 H new ATOM 0 HB2 LEU A 50 2.770 -4.357 19.821 1.00 5.44 H new ATOM 0 HB3 LEU A 50 2.995 -4.433 21.558 1.00 5.44 H new ATOM 0 HG LEU A 50 4.423 -6.561 21.036 1.00 74.30 H new ATOM 0 HD11 LEU A 50 5.558 -6.448 18.852 1.00 11.12 H new ATOM 0 HD12 LEU A 50 3.811 -6.736 18.674 1.00 11.12 H new ATOM 0 HD13 LEU A 50 4.482 -5.116 18.367 1.00 11.12 H new ATOM 0 HD21 LEU A 50 6.420 -5.145 20.762 1.00 44.12 H new ATOM 0 HD22 LEU A 50 5.378 -3.762 20.352 1.00 44.12 H new ATOM 0 HD23 LEU A 50 5.302 -4.482 21.978 1.00 44.12 H new ATOM 752 N GLY A 51 2.505 -6.450 23.043 1.00 74.32 N ATOM 753 CA GLY A 51 2.296 -6.691 24.459 1.00 44.13 C ATOM 754 C GLY A 51 3.006 -7.939 24.945 1.00 12.02 C ATOM 755 O GLY A 51 2.659 -8.491 25.990 1.00 63.12 O ATOM 0 H GLY A 51 3.482 -6.432 22.751 1.00 74.32 H new ATOM 0 HA2 GLY A 51 2.650 -5.831 25.027 1.00 44.13 H new ATOM 0 HA3 GLY A 51 1.228 -6.785 24.655 1.00 44.13 H new ATOM 759 N TYR A 52 4.000 -8.386 24.186 1.00 1.04 N ATOM 760 CA TYR A 52 4.757 -9.580 24.544 1.00 44.51 C ATOM 761 C TYR A 52 3.845 -10.799 24.627 1.00 72.35 C ATOM 762 O TYR A 52 3.462 -11.232 25.714 1.00 3.13 O ATOM 763 CB TYR A 52 5.474 -9.373 25.880 1.00 71.45 C ATOM 764 CG TYR A 52 6.324 -10.551 26.299 1.00 64.24 C ATOM 765 CD1 TYR A 52 7.172 -11.178 25.394 1.00 62.10 C ATOM 766 CD2 TYR A 52 6.281 -11.037 27.600 1.00 55.51 C ATOM 767 CE1 TYR A 52 7.950 -12.255 25.772 1.00 23.05 C ATOM 768 CE2 TYR A 52 7.056 -12.112 27.988 1.00 42.03 C ATOM 769 CZ TYR A 52 7.889 -12.718 27.070 1.00 31.13 C ATOM 770 OH TYR A 52 8.663 -13.790 27.452 1.00 45.44 O ATOM 0 H TYR A 52 4.300 -7.940 23.319 1.00 1.04 H new ATOM 0 HA TYR A 52 5.498 -9.757 23.765 1.00 44.51 H new ATOM 0 HB2 TYR A 52 6.105 -8.487 25.811 1.00 71.45 H new ATOM 0 HB3 TYR A 52 4.732 -9.177 26.654 1.00 71.45 H new ATOM 0 HD1 TYR A 52 7.224 -10.817 24.377 1.00 62.10 H new ATOM 0 HD2 TYR A 52 5.630 -10.565 28.321 1.00 55.51 H new ATOM 0 HE1 TYR A 52 8.602 -12.732 25.055 1.00 23.05 H new ATOM 0 HE2 TYR A 52 7.010 -12.476 29.004 1.00 42.03 H new ATOM 0 HH TYR A 52 8.503 -13.989 28.398 1.00 45.44 H new ATOM 780 N THR A 53 3.499 -11.351 23.467 1.00 23.45 N ATOM 781 CA THR A 53 2.632 -12.521 23.406 1.00 14.24 C ATOM 782 C THR A 53 3.213 -13.589 22.488 1.00 70.42 C ATOM 783 O THR A 53 3.869 -13.278 21.493 1.00 11.43 O ATOM 784 CB THR A 53 1.221 -12.148 22.913 1.00 33.44 C ATOM 785 OG1 THR A 53 0.521 -13.326 22.496 1.00 12.13 O ATOM 786 CG2 THR A 53 1.294 -11.160 21.759 1.00 61.40 C ATOM 0 H THR A 53 3.806 -11.006 22.558 1.00 23.45 H new ATOM 0 HA THR A 53 2.563 -12.917 24.419 1.00 14.24 H new ATOM 0 HB THR A 53 0.684 -11.679 23.738 1.00 33.44 H new ATOM 0 HG1 THR A 53 -0.376 -13.081 22.186 1.00 12.13 H new ATOM 0 HG21 THR A 53 0.286 -10.912 21.428 1.00 61.40 H new ATOM 0 HG22 THR A 53 1.801 -10.253 22.088 1.00 61.40 H new ATOM 0 HG23 THR A 53 1.847 -11.606 20.933 1.00 61.40 H new ATOM 794 N HIS A 54 2.968 -14.851 22.826 1.00 21.33 N ATOM 795 CA HIS A 54 3.467 -15.967 22.030 1.00 32.00 C ATOM 796 C HIS A 54 3.073 -15.808 20.565 1.00 54.22 C ATOM 797 O HIS A 54 3.815 -16.203 19.667 1.00 71.33 O ATOM 798 CB HIS A 54 2.928 -17.290 22.574 1.00 22.42 C ATOM 799 CG HIS A 54 1.458 -17.474 22.356 1.00 12.43 C ATOM 800 ND1 HIS A 54 0.928 -18.527 21.641 1.00 44.22 N ATOM 801 CD2 HIS A 54 0.403 -16.731 22.766 1.00 32.01 C ATOM 802 CE1 HIS A 54 -0.388 -18.423 21.618 1.00 34.24 C ATOM 803 NE2 HIS A 54 -0.733 -17.342 22.294 1.00 21.05 N ATOM 0 H HIS A 54 2.427 -15.126 23.646 1.00 21.33 H new ATOM 0 HA HIS A 54 4.555 -15.971 22.097 1.00 32.00 H new ATOM 0 HB2 HIS A 54 3.463 -18.113 22.100 1.00 22.42 H new ATOM 0 HB3 HIS A 54 3.138 -17.347 23.642 1.00 22.42 H new ATOM 0 HD2 HIS A 54 0.447 -15.826 23.355 1.00 32.01 H new ATOM 0 HE1 HIS A 54 -1.067 -19.106 21.129 1.00 34.24 H new ATOM 0 HE2 HIS A 54 -1.688 -17.014 22.442 1.00 21.05 H new ATOM 811 N GLU A 55 1.900 -15.227 20.332 1.00 14.12 N ATOM 812 CA GLU A 55 1.407 -15.018 18.976 1.00 43.43 C ATOM 813 C GLU A 55 2.244 -13.969 18.249 1.00 41.31 C ATOM 814 O GLU A 55 2.375 -14.002 17.025 1.00 43.40 O ATOM 815 CB GLU A 55 -0.060 -14.586 19.003 1.00 14.30 C ATOM 816 CG GLU A 55 -1.005 -15.669 19.496 1.00 63.32 C ATOM 817 CD GLU A 55 -2.269 -15.764 18.664 1.00 63.24 C ATOM 818 OE1 GLU A 55 -2.200 -16.307 17.541 1.00 23.40 O ATOM 819 OE2 GLU A 55 -3.326 -15.296 19.134 1.00 11.31 O ATOM 0 H GLU A 55 1.274 -14.893 21.065 1.00 14.12 H new ATOM 0 HA GLU A 55 1.490 -15.962 18.437 1.00 43.43 H new ATOM 0 HB2 GLU A 55 -0.160 -13.709 19.643 1.00 14.30 H new ATOM 0 HB3 GLU A 55 -0.359 -14.284 17.999 1.00 14.30 H new ATOM 0 HG2 GLU A 55 -0.491 -16.630 19.479 1.00 63.32 H new ATOM 0 HG3 GLU A 55 -1.272 -15.468 20.534 1.00 63.32 H new ATOM 826 N CYS A 56 2.808 -13.038 19.012 1.00 51.04 N ATOM 827 CA CYS A 56 3.631 -11.978 18.443 1.00 43.05 C ATOM 828 C CYS A 56 5.100 -12.174 18.809 1.00 54.32 C ATOM 829 O CYS A 56 5.871 -11.216 18.855 1.00 53.13 O ATOM 830 CB CYS A 56 3.150 -10.611 18.933 1.00 51.14 C ATOM 831 SG CYS A 56 1.420 -10.234 18.504 1.00 32.31 S ATOM 0 H CYS A 56 2.710 -12.997 20.026 1.00 51.04 H new ATOM 0 HA CYS A 56 3.536 -12.021 17.358 1.00 43.05 H new ATOM 0 HB2 CYS A 56 3.263 -10.565 20.016 1.00 51.14 H new ATOM 0 HB3 CYS A 56 3.794 -9.839 18.512 1.00 51.14 H new ATOM 836 N GLU A 57 5.478 -13.422 19.068 1.00 11.51 N ATOM 837 CA GLU A 57 6.853 -13.742 19.431 1.00 64.33 C ATOM 838 C GLU A 57 7.778 -13.616 18.223 1.00 31.13 C ATOM 839 O GLU A 57 8.963 -13.318 18.365 1.00 1.53 O ATOM 840 CB GLU A 57 6.936 -15.158 20.004 1.00 20.44 C ATOM 841 CG GLU A 57 8.146 -15.385 20.895 1.00 0.41 C ATOM 842 CD GLU A 57 8.198 -16.790 21.463 1.00 51.31 C ATOM 843 OE1 GLU A 57 7.239 -17.557 21.234 1.00 2.05 O ATOM 844 OE2 GLU A 57 9.196 -17.122 22.135 1.00 1.05 O ATOM 0 H GLU A 57 4.852 -14.227 19.033 1.00 11.51 H new ATOM 0 HA GLU A 57 7.176 -13.030 20.191 1.00 64.33 H new ATOM 0 HB2 GLU A 57 6.031 -15.363 20.576 1.00 20.44 H new ATOM 0 HB3 GLU A 57 6.962 -15.873 19.181 1.00 20.44 H new ATOM 0 HG2 GLU A 57 9.054 -15.195 20.323 1.00 0.41 H new ATOM 0 HG3 GLU A 57 8.129 -14.666 21.714 1.00 0.41 H new ATOM 851 N GLU A 58 7.226 -13.847 17.036 1.00 10.40 N ATOM 852 CA GLU A 58 8.001 -13.760 15.804 1.00 24.22 C ATOM 853 C GLU A 58 8.160 -12.308 15.362 1.00 25.32 C ATOM 854 O GLU A 58 9.128 -11.956 14.688 1.00 73.23 O ATOM 855 CB GLU A 58 7.330 -14.572 14.695 1.00 51.15 C ATOM 856 CG GLU A 58 8.151 -14.655 13.419 1.00 62.01 C ATOM 857 CD GLU A 58 8.362 -16.082 12.953 1.00 61.52 C ATOM 858 OE1 GLU A 58 9.214 -16.780 13.541 1.00 3.35 O ATOM 859 OE2 GLU A 58 7.674 -16.502 11.999 1.00 71.13 O ATOM 0 H GLU A 58 6.246 -14.096 16.902 1.00 10.40 H new ATOM 0 HA GLU A 58 8.991 -14.173 15.998 1.00 24.22 H new ATOM 0 HB2 GLU A 58 7.139 -15.581 15.060 1.00 51.15 H new ATOM 0 HB3 GLU A 58 6.362 -14.127 14.466 1.00 51.15 H new ATOM 0 HG2 GLU A 58 7.651 -14.090 12.632 1.00 62.01 H new ATOM 0 HG3 GLU A 58 9.120 -14.183 13.583 1.00 62.01 H new ATOM 866 N ALA A 59 7.203 -11.471 15.747 1.00 3.51 N ATOM 867 CA ALA A 59 7.237 -10.057 15.392 1.00 21.15 C ATOM 868 C ALA A 59 8.482 -9.380 15.955 1.00 40.41 C ATOM 869 O ALA A 59 8.933 -8.359 15.434 1.00 25.11 O ATOM 870 CB ALA A 59 5.982 -9.357 15.892 1.00 33.51 C ATOM 0 H ALA A 59 6.395 -11.747 16.305 1.00 3.51 H new ATOM 0 HA ALA A 59 7.274 -9.981 14.305 1.00 21.15 H new ATOM 0 HB1 ALA A 59 6.021 -8.302 15.620 1.00 33.51 H new ATOM 0 HB2 ALA A 59 5.104 -9.817 15.438 1.00 33.51 H new ATOM 0 HB3 ALA A 59 5.921 -9.450 16.976 1.00 33.51 H new ATOM 876 N ILE A 60 9.032 -9.953 17.020 1.00 14.32 N ATOM 877 CA ILE A 60 10.225 -9.403 17.652 1.00 33.53 C ATOM 878 C ILE A 60 11.396 -9.367 16.677 1.00 24.30 C ATOM 879 O ILE A 60 11.977 -8.311 16.425 1.00 21.25 O ATOM 880 CB ILE A 60 10.630 -10.219 18.894 1.00 21.22 C ATOM 881 CG1 ILE A 60 9.461 -10.307 19.878 1.00 42.05 C ATOM 882 CG2 ILE A 60 11.846 -9.597 19.563 1.00 4.50 C ATOM 883 CD1 ILE A 60 9.717 -11.244 21.038 1.00 55.54 C ATOM 0 H ILE A 60 8.671 -10.798 17.463 1.00 14.32 H new ATOM 0 HA ILE A 60 9.980 -8.386 17.959 1.00 33.53 H new ATOM 0 HB ILE A 60 10.890 -11.229 18.577 1.00 21.22 H new ATOM 0 HG12 ILE A 60 9.248 -9.311 20.266 1.00 42.05 H new ATOM 0 HG13 ILE A 60 8.571 -10.638 19.343 1.00 42.05 H new ATOM 0 HG21 ILE A 60 12.120 -10.185 20.439 1.00 4.50 H new ATOM 0 HG22 ILE A 60 12.680 -9.582 18.861 1.00 4.50 H new ATOM 0 HG23 ILE A 60 11.611 -8.578 19.869 1.00 4.50 H new ATOM 0 HD11 ILE A 60 8.847 -11.257 21.694 1.00 55.54 H new ATOM 0 HD12 ILE A 60 9.901 -12.250 20.660 1.00 55.54 H new ATOM 0 HD13 ILE A 60 10.588 -10.902 21.597 1.00 55.54 H new ATOM 895 N LYS A 61 11.738 -10.528 16.128 1.00 23.13 N ATOM 896 CA LYS A 61 12.839 -10.631 15.177 1.00 13.33 C ATOM 897 C LYS A 61 12.536 -9.841 13.908 1.00 61.22 C ATOM 898 O LYS A 61 13.430 -9.246 13.308 1.00 2.11 O ATOM 899 CB LYS A 61 13.103 -12.097 14.828 1.00 71.12 C ATOM 900 CG LYS A 61 11.868 -12.840 14.347 1.00 43.43 C ATOM 901 CD LYS A 61 12.213 -14.236 13.856 1.00 1.14 C ATOM 902 CE LYS A 61 13.004 -14.191 12.558 1.00 74.13 C ATOM 903 NZ LYS A 61 12.825 -15.434 11.757 1.00 41.23 N ATOM 0 H LYS A 61 11.268 -11.411 16.326 1.00 23.13 H new ATOM 0 HA LYS A 61 13.730 -10.209 15.643 1.00 13.33 H new ATOM 0 HB2 LYS A 61 13.870 -12.145 14.055 1.00 71.12 H new ATOM 0 HB3 LYS A 61 13.503 -12.604 15.706 1.00 71.12 H new ATOM 0 HG2 LYS A 61 11.144 -12.908 15.159 1.00 43.43 H new ATOM 0 HG3 LYS A 61 11.394 -12.277 13.543 1.00 43.43 H new ATOM 0 HD2 LYS A 61 12.792 -14.758 14.618 1.00 1.14 H new ATOM 0 HD3 LYS A 61 11.297 -14.807 13.705 1.00 1.14 H new ATOM 0 HE2 LYS A 61 12.687 -13.330 11.969 1.00 74.13 H new ATOM 0 HE3 LYS A 61 14.062 -14.052 12.782 1.00 74.13 H new ATOM 0 HZ1 LYS A 61 13.380 -15.365 10.880 1.00 41.23 H new ATOM 0 HZ2 LYS A 61 13.151 -16.253 12.309 1.00 41.23 H new ATOM 0 HZ3 LYS A 61 11.819 -15.554 11.522 1.00 41.23 H new ATOM 917 N ASN A 62 11.270 -9.840 13.505 1.00 55.11 N ATOM 918 CA ASN A 62 10.849 -9.122 12.307 1.00 63.31 C ATOM 919 C ASN A 62 11.039 -7.618 12.479 1.00 33.21 C ATOM 920 O ASN A 62 11.382 -6.913 11.531 1.00 55.13 O ATOM 921 CB ASN A 62 9.384 -9.430 11.990 1.00 24.12 C ATOM 922 CG ASN A 62 9.124 -9.532 10.500 1.00 50.53 C ATOM 923 OD1 ASN A 62 8.603 -10.537 10.016 1.00 13.43 O ATOM 924 ND2 ASN A 62 9.487 -8.488 9.763 1.00 1.35 N ATOM 0 H ASN A 62 10.517 -10.328 13.990 1.00 55.11 H new ATOM 0 HA ASN A 62 11.471 -9.456 11.476 1.00 63.31 H new ATOM 0 HB2 ASN A 62 9.100 -10.366 12.470 1.00 24.12 H new ATOM 0 HB3 ASN A 62 8.752 -8.650 12.414 1.00 24.12 H new ATOM 0 HD21 ASN A 62 9.337 -8.499 8.754 1.00 1.35 H new ATOM 0 HD22 ASN A 62 9.916 -7.675 10.206 1.00 1.35 H new ATOM 931 N ALA A 63 10.814 -7.135 13.696 1.00 14.43 N ATOM 932 CA ALA A 63 10.962 -5.715 13.994 1.00 71.41 C ATOM 933 C ALA A 63 12.349 -5.413 14.551 1.00 60.33 C ATOM 934 O ALA A 63 13.056 -6.298 15.034 1.00 4.40 O ATOM 935 CB ALA A 63 9.888 -5.267 14.974 1.00 3.33 C ATOM 0 H ALA A 63 10.529 -7.706 14.492 1.00 14.43 H new ATOM 0 HA ALA A 63 10.844 -5.159 13.064 1.00 71.41 H new ATOM 0 HB1 ALA A 63 10.010 -4.205 15.188 1.00 3.33 H new ATOM 0 HB2 ALA A 63 8.904 -5.438 14.538 1.00 3.33 H new ATOM 0 HB3 ALA A 63 9.979 -5.836 15.899 1.00 3.33 H new ATOM 941 N PRO A 64 12.750 -4.135 14.482 1.00 33.11 N ATOM 942 CA PRO A 64 14.056 -3.687 14.975 1.00 73.33 C ATOM 943 C PRO A 64 14.150 -3.738 16.496 1.00 51.52 C ATOM 944 O PRO A 64 13.164 -3.505 17.196 1.00 23.31 O ATOM 945 CB PRO A 64 14.144 -2.241 14.481 1.00 62.11 C ATOM 946 CG PRO A 64 12.728 -1.804 14.332 1.00 73.41 C ATOM 947 CD PRO A 64 11.958 -3.028 13.919 1.00 62.42 C ATOM 0 HA PRO A 64 14.867 -4.323 14.619 1.00 73.33 H new ATOM 0 HB2 PRO A 64 14.680 -1.612 15.192 1.00 62.11 H new ATOM 0 HB3 PRO A 64 14.679 -2.178 13.534 1.00 62.11 H new ATOM 0 HG2 PRO A 64 12.344 -1.399 15.268 1.00 73.41 H new ATOM 0 HG3 PRO A 64 12.639 -1.016 13.584 1.00 73.41 H new ATOM 0 HD2 PRO A 64 10.943 -3.017 14.316 1.00 62.42 H new ATOM 0 HD3 PRO A 64 11.875 -3.104 12.835 1.00 62.42 H new ATOM 955 N ARG A 65 15.341 -4.042 17.001 1.00 41.34 N ATOM 956 CA ARG A 65 15.563 -4.123 18.439 1.00 1.12 C ATOM 957 C ARG A 65 16.516 -3.026 18.905 1.00 14.41 C ATOM 958 O ARG A 65 17.732 -3.208 18.962 1.00 32.31 O ATOM 959 CB ARG A 65 16.127 -5.495 18.813 1.00 12.01 C ATOM 960 CG ARG A 65 15.275 -6.656 18.327 1.00 63.33 C ATOM 961 CD ARG A 65 15.903 -7.995 18.682 1.00 4.24 C ATOM 962 NE ARG A 65 15.918 -8.912 17.546 1.00 51.11 N ATOM 963 CZ ARG A 65 16.724 -8.773 16.500 1.00 44.35 C ATOM 964 NH1 ARG A 65 17.578 -7.759 16.446 1.00 33.42 N ATOM 965 NH2 ARG A 65 16.679 -9.649 15.504 1.00 54.31 N ATOM 0 H ARG A 65 16.167 -4.236 16.435 1.00 41.34 H new ATOM 0 HA ARG A 65 14.604 -3.983 18.937 1.00 1.12 H new ATOM 0 HB2 ARG A 65 17.130 -5.592 18.397 1.00 12.01 H new ATOM 0 HB3 ARG A 65 16.224 -5.555 19.897 1.00 12.01 H new ATOM 0 HG2 ARG A 65 14.281 -6.590 18.770 1.00 63.33 H new ATOM 0 HG3 ARG A 65 15.147 -6.588 17.247 1.00 63.33 H new ATOM 0 HD2 ARG A 65 16.923 -7.835 19.032 1.00 4.24 H new ATOM 0 HD3 ARG A 65 15.350 -8.447 19.505 1.00 4.24 H new ATOM 0 HE ARG A 65 15.274 -9.703 17.556 1.00 51.11 H new ATOM 0 HH11 ARG A 65 17.617 -7.084 17.209 1.00 33.42 H new ATOM 0 HH12 ARG A 65 18.196 -7.655 15.641 1.00 33.42 H new ATOM 0 HH21 ARG A 65 16.025 -10.430 15.541 1.00 54.31 H new ATOM 0 HH22 ARG A 65 17.299 -9.541 14.701 1.00 54.31 H new ATOM 979 N PRO A 66 15.951 -1.857 19.246 1.00 25.40 N ATOM 980 CA PRO A 66 16.732 -0.708 19.713 1.00 41.22 C ATOM 981 C PRO A 66 17.329 -0.936 21.097 1.00 13.14 C ATOM 982 O PRO A 66 17.079 -1.962 21.730 1.00 64.12 O ATOM 983 CB PRO A 66 15.704 0.426 19.753 1.00 23.15 C ATOM 984 CG PRO A 66 14.393 -0.258 19.930 1.00 33.10 C ATOM 985 CD PRO A 66 14.508 -1.569 19.203 1.00 61.14 C ATOM 0 HA PRO A 66 17.586 -0.505 19.066 1.00 41.22 H new ATOM 0 HB2 PRO A 66 15.905 1.114 20.574 1.00 23.15 H new ATOM 0 HB3 PRO A 66 15.724 1.011 18.834 1.00 23.15 H new ATOM 0 HG2 PRO A 66 14.175 -0.415 20.986 1.00 33.10 H new ATOM 0 HG3 PRO A 66 13.581 0.344 19.523 1.00 33.10 H new ATOM 0 HD2 PRO A 66 13.927 -2.352 19.691 1.00 61.14 H new ATOM 0 HD3 PRO A 66 14.144 -1.494 18.178 1.00 61.14 H new TER 993 PRO A 66