USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 629 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 55 THR OG1 : rot 122:sc= 1.18 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.992 USER MOD Set 2.1: A 22 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 25 ASN : amide:sc= 0.76 K(o=0.76,f=-0.84) USER MOD Set 3.1: A 7 THR OG1 : rot 180:sc= 0.803 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0.0232 USER MOD Set 4.1: A 6 LYS NZ :NH3+ 152:sc= 0.9 (180deg=0) USER MOD Set 4.2: A 12 THR OG1 : rot 156:sc= 0.796 USER MOD Single : A 1 MET CE :methyl 146:sc= -2.5 (180deg=-3.16) USER MOD Single : A 1 MET N :NH3+ -151:sc= 1.25 (180deg=1.15) USER MOD Single : A 2 GLN : amide:sc=-0.00895 K(o=-0.009,f=-1.6!) USER MOD Single : A 11 LYS NZ :NH3+ -113:sc= 1.15 (180deg=-1.53!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0889 USER MOD Single : A 27 LYS NZ :NH3+ 170:sc= 1.71 (180deg=1.6) USER MOD Single : A 29 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00563) USER MOD Single : A 31 GLN :FLIP amide:sc= -0.0334 F(o=-0.96,f=-0.033) USER MOD Single : A 33 LYS NZ :NH3+ -168:sc=-0.00286 (180deg=-0.157) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 41 GLN : amide:sc= 0.17 K(o=0.17,f=-3) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0114 K(o=-0.011,f=-2!) USER MOD Single : A 59 TYR OH : rot 50:sc= 0.375 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.023) USER MOD Single : A 62 GLN : amide:sc= -0.0586 X(o=-0.059,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 62:sc= 0.707 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.770 -5.029 -3.571 1.00 0.78 N ATOM 2 CA MET A 1 12.543 -5.280 -2.130 1.00 0.70 C ATOM 3 C MET A 1 11.103 -5.656 -2.042 1.00 0.62 C ATOM 4 O MET A 1 10.322 -5.172 -2.860 1.00 0.68 O ATOM 5 CB MET A 1 12.768 -3.909 -1.472 1.00 0.75 C ATOM 6 CG MET A 1 12.505 -3.830 0.032 1.00 0.79 C ATOM 7 SD MET A 1 11.257 -2.583 0.475 1.00 1.10 S ATOM 8 CE MET A 1 12.098 -1.149 -0.253 1.00 0.84 C ATOM 0 H1 MET A 1 13.760 -5.241 -3.809 1.00 0.78 H new ATOM 0 H2 MET A 1 12.141 -5.638 -4.133 1.00 0.78 H new ATOM 0 H3 MET A 1 12.569 -4.031 -3.786 1.00 0.78 H new ATOM 0 HA MET A 1 13.171 -6.043 -1.671 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.799 -3.606 -1.656 1.00 0.75 H new ATOM 0 HB3 MET A 1 12.128 -3.181 -1.970 1.00 0.75 H new ATOM 0 HG2 MET A 1 12.177 -4.806 0.389 1.00 0.79 H new ATOM 0 HG3 MET A 1 13.438 -3.600 0.546 1.00 0.79 H new ATOM 0 HE1 MET A 1 11.357 -0.452 -0.644 1.00 0.84 H new ATOM 0 HE2 MET A 1 12.696 -0.651 0.511 1.00 0.84 H new ATOM 0 HE3 MET A 1 12.747 -1.481 -1.063 1.00 0.84 H new ATOM 20 N GLN A 2 10.733 -6.625 -1.186 1.00 0.59 N ATOM 21 CA GLN A 2 9.391 -7.091 -1.019 1.00 0.56 C ATOM 22 C GLN A 2 8.756 -6.261 0.042 1.00 0.50 C ATOM 23 O GLN A 2 9.421 -6.031 1.051 1.00 0.60 O ATOM 24 CB GLN A 2 9.300 -8.604 -0.754 1.00 0.71 C ATOM 25 CG GLN A 2 9.623 -9.512 -1.943 1.00 1.15 C ATOM 26 CD GLN A 2 9.558 -10.974 -1.529 1.00 1.30 C ATOM 27 OE1 GLN A 2 9.650 -11.283 -0.341 1.00 1.87 O ATOM 28 NE2 GLN A 2 9.477 -11.921 -2.502 1.00 1.72 N ATOM 0 H GLN A 2 11.400 -7.106 -0.582 1.00 0.59 H new ATOM 0 HA GLN A 2 8.841 -6.969 -1.952 1.00 0.56 H new ATOM 0 HB2 GLN A 2 9.979 -8.852 0.062 1.00 0.71 H new ATOM 0 HB3 GLN A 2 8.291 -8.833 -0.410 1.00 0.71 H new ATOM 0 HG2 GLN A 2 8.918 -9.325 -2.753 1.00 1.15 H new ATOM 0 HG3 GLN A 2 10.617 -9.280 -2.326 1.00 1.15 H new ATOM 0 HE21 GLN A 2 9.401 -11.642 -3.480 1.00 1.72 H new ATOM 0 HE22 GLN A 2 9.492 -12.910 -2.253 1.00 1.72 H new ATOM 37 N ILE A 3 7.578 -5.639 -0.146 1.00 0.44 N ATOM 38 CA ILE A 3 6.765 -5.071 0.883 1.00 0.42 C ATOM 39 C ILE A 3 5.499 -5.857 0.910 1.00 0.40 C ATOM 40 O ILE A 3 4.993 -6.270 -0.132 1.00 0.50 O ATOM 41 CB ILE A 3 6.444 -3.613 0.734 1.00 0.48 C ATOM 42 CG1 ILE A 3 5.767 -3.182 -0.578 1.00 0.55 C ATOM 43 CG2 ILE A 3 7.761 -2.821 0.808 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.300 -1.727 -0.603 1.00 0.72 C ATOM 0 H ILE A 3 7.169 -5.527 -1.074 1.00 0.44 H new ATOM 0 HA ILE A 3 7.337 -5.125 1.809 1.00 0.42 H new ATOM 0 HB ILE A 3 5.731 -3.413 1.533 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.464 -3.341 -1.401 1.00 0.55 H new ATOM 0 HG13 ILE A 3 4.908 -3.829 -0.758 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.552 -1.757 0.702 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.241 -3.002 1.770 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.424 -3.142 0.005 1.00 0.61 H new ATOM 0 HD11 ILE A 3 4.835 -1.511 -1.565 1.00 0.72 H new ATOM 0 HD12 ILE A 3 4.576 -1.564 0.195 1.00 0.72 H new ATOM 0 HD13 ILE A 3 6.156 -1.068 -0.457 1.00 0.72 H new ATOM 56 N PHE A 4 5.022 -6.139 2.135 1.00 0.37 N ATOM 57 CA PHE A 4 3.846 -6.915 2.379 1.00 0.38 C ATOM 58 C PHE A 4 2.686 -6.011 2.621 1.00 0.39 C ATOM 59 O PHE A 4 2.703 -5.221 3.563 1.00 0.60 O ATOM 60 CB PHE A 4 4.095 -7.731 3.659 1.00 0.45 C ATOM 61 CG PHE A 4 5.401 -8.449 3.633 1.00 0.51 C ATOM 62 CD1 PHE A 4 5.602 -9.400 2.662 1.00 1.16 C ATOM 63 CD2 PHE A 4 6.403 -8.142 4.523 1.00 1.30 C ATOM 64 CE1 PHE A 4 6.825 -10.014 2.523 1.00 1.23 C ATOM 65 CE2 PHE A 4 7.553 -8.896 4.507 1.00 1.40 C ATOM 66 CZ PHE A 4 7.815 -9.695 3.421 1.00 0.85 C ATOM 0 H PHE A 4 5.473 -5.814 2.990 1.00 0.37 H new ATOM 0 HA PHE A 4 3.632 -7.557 1.524 1.00 0.38 H new ATOM 0 HB2 PHE A 4 4.067 -7.065 4.522 1.00 0.45 H new ATOM 0 HB3 PHE A 4 3.289 -8.454 3.788 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.791 -9.668 2.001 1.00 1.16 H new ATOM 0 HD2 PHE A 4 6.289 -7.325 5.220 1.00 1.30 H new ATOM 0 HE1 PHE A 4 7.002 -10.726 1.731 1.00 1.23 H new ATOM 0 HE2 PHE A 4 8.242 -8.860 5.338 1.00 1.40 H new ATOM 0 HZ PHE A 4 8.814 -10.078 3.271 1.00 0.85 H new ATOM 76 N VAL A 5 1.665 -6.099 1.750 1.00 0.35 N ATOM 77 CA VAL A 5 0.406 -5.427 1.841 1.00 0.35 C ATOM 78 C VAL A 5 -0.559 -6.420 2.393 1.00 0.35 C ATOM 79 O VAL A 5 -0.612 -7.508 1.823 1.00 0.46 O ATOM 80 CB VAL A 5 -0.097 -4.794 0.577 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.265 -3.859 0.932 1.00 0.58 C ATOM 82 CG2 VAL A 5 1.090 -4.084 -0.095 1.00 0.56 C ATOM 0 H VAL A 5 1.726 -6.686 0.918 1.00 0.35 H new ATOM 0 HA VAL A 5 0.530 -4.561 2.491 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.487 -5.520 -0.136 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.644 -3.389 0.024 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -2.062 -4.435 1.403 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -0.918 -3.089 1.621 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.756 -3.612 -1.019 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.487 -3.324 0.577 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.869 -4.812 -0.320 1.00 0.56 H new ATOM 92 N LYS A 6 -1.250 -6.120 3.507 1.00 0.36 N ATOM 93 CA LYS A 6 -2.134 -7.011 4.194 1.00 0.39 C ATOM 94 C LYS A 6 -3.521 -6.467 4.184 1.00 0.46 C ATOM 95 O LYS A 6 -3.790 -5.352 4.627 1.00 0.53 O ATOM 96 CB LYS A 6 -1.644 -7.287 5.625 1.00 0.54 C ATOM 97 CG LYS A 6 -0.439 -8.230 5.663 1.00 1.22 C ATOM 98 CD LYS A 6 -0.260 -8.782 7.079 1.00 1.37 C ATOM 99 CE LYS A 6 0.894 -9.758 7.322 1.00 1.93 C ATOM 100 NZ LYS A 6 0.735 -11.137 6.807 1.00 2.09 N ATOM 0 H LYS A 6 -1.188 -5.205 3.953 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.141 -7.966 3.669 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -1.378 -6.344 6.102 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -2.458 -7.720 6.207 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -0.584 -9.049 4.959 1.00 1.22 H new ATOM 0 HG3 LYS A 6 0.461 -7.698 5.353 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -0.132 -7.936 7.755 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -1.186 -9.280 7.364 1.00 1.37 H new ATOM 0 HE2 LYS A 6 1.794 -9.333 6.878 1.00 1.93 H new ATOM 0 HE3 LYS A 6 1.066 -9.817 8.397 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 1.671 -11.539 6.597 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 0.259 -11.722 7.523 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 0.163 -11.119 5.939 1.00 2.09 H new ATOM 114 N THR A 7 -4.498 -7.273 3.729 1.00 0.58 N ATOM 115 CA THR A 7 -5.894 -6.995 3.604 1.00 0.78 C ATOM 116 C THR A 7 -6.702 -6.971 4.856 1.00 0.94 C ATOM 117 O THR A 7 -6.171 -7.337 5.904 1.00 0.99 O ATOM 118 CB THR A 7 -6.625 -7.762 2.543 1.00 0.90 C ATOM 119 OG1 THR A 7 -6.970 -9.098 2.878 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.799 -7.735 1.247 1.00 0.92 C ATOM 0 H THR A 7 -4.282 -8.220 3.416 1.00 0.58 H new ATOM 0 HA THR A 7 -5.815 -5.959 3.274 1.00 0.78 H new ATOM 0 HB THR A 7 -7.583 -7.257 2.420 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.443 -9.512 2.126 1.00 0.90 H new ATOM 0 HG21 THR A 7 -6.323 -8.291 0.470 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.661 -6.703 0.925 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.826 -8.192 1.426 1.00 0.92 H new ATOM 128 N LEU A 8 -8.005 -6.639 4.832 1.00 1.17 N ATOM 129 CA LEU A 8 -8.891 -6.870 5.930 1.00 1.39 C ATOM 130 C LEU A 8 -9.152 -8.315 6.180 1.00 1.44 C ATOM 131 O LEU A 8 -8.957 -8.831 7.280 1.00 1.60 O ATOM 132 CB LEU A 8 -10.251 -6.174 5.748 1.00 1.66 C ATOM 133 CG LEU A 8 -11.336 -6.490 6.792 1.00 2.11 C ATOM 134 CD1 LEU A 8 -10.824 -6.000 8.157 1.00 2.53 C ATOM 135 CD2 LEU A 8 -12.687 -5.887 6.369 1.00 2.43 C ATOM 0 H LEU A 8 -8.454 -6.199 4.029 1.00 1.17 H new ATOM 0 HA LEU A 8 -8.367 -6.445 6.786 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -10.084 -5.097 5.747 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.639 -6.438 4.764 1.00 1.66 H new ATOM 0 HG LEU A 8 -11.523 -7.561 6.869 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -11.571 -6.209 8.922 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -9.897 -6.517 8.405 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -10.641 -4.926 8.113 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -13.441 -6.121 7.120 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -12.590 -4.805 6.278 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -12.988 -6.307 5.409 1.00 2.43 H new ATOM 147 N THR A 9 -9.635 -9.011 5.136 1.00 1.41 N ATOM 148 CA THR A 9 -10.011 -10.388 5.224 1.00 1.51 C ATOM 149 C THR A 9 -8.961 -11.391 5.561 1.00 1.37 C ATOM 150 O THR A 9 -9.070 -12.195 6.485 1.00 1.62 O ATOM 151 CB THR A 9 -10.838 -10.738 4.023 1.00 1.65 C ATOM 152 OG1 THR A 9 -10.167 -10.352 2.833 1.00 1.89 O ATOM 153 CG2 THR A 9 -12.104 -9.880 3.860 1.00 2.08 C ATOM 0 H THR A 9 -9.768 -8.608 4.209 1.00 1.41 H new ATOM 0 HA THR A 9 -10.606 -10.469 6.134 1.00 1.51 H new ATOM 0 HB THR A 9 -11.039 -11.800 4.166 1.00 1.65 H new ATOM 0 HG1 THR A 9 -10.717 -10.588 2.056 1.00 1.89 H new ATOM 0 HG21 THR A 9 -12.646 -10.196 2.969 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.742 -10.003 4.735 1.00 2.08 H new ATOM 0 HG23 THR A 9 -11.823 -8.832 3.761 1.00 2.08 H new ATOM 161 N GLY A 10 -7.852 -11.379 4.800 1.00 1.18 N ATOM 162 CA GLY A 10 -6.762 -12.259 5.089 1.00 1.22 C ATOM 163 C GLY A 10 -5.809 -12.614 4.001 1.00 0.99 C ATOM 164 O GLY A 10 -5.229 -13.695 4.096 1.00 1.31 O ATOM 0 H GLY A 10 -7.710 -10.769 3.995 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -6.185 -11.812 5.898 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -7.183 -13.188 5.473 1.00 1.22 H new ATOM 168 N LYS A 11 -5.580 -11.726 3.018 1.00 0.73 N ATOM 169 CA LYS A 11 -4.630 -11.958 1.974 1.00 0.60 C ATOM 170 C LYS A 11 -3.417 -11.145 2.270 1.00 0.51 C ATOM 171 O LYS A 11 -3.564 -9.998 2.690 1.00 0.63 O ATOM 172 CB LYS A 11 -5.245 -11.523 0.633 1.00 0.75 C ATOM 173 CG LYS A 11 -4.382 -11.657 -0.624 1.00 0.87 C ATOM 174 CD LYS A 11 -5.127 -11.452 -1.945 1.00 1.04 C ATOM 175 CE LYS A 11 -4.361 -12.070 -3.117 1.00 1.30 C ATOM 176 NZ LYS A 11 -5.118 -11.915 -4.379 1.00 1.40 N ATOM 0 H LYS A 11 -6.063 -10.830 2.946 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.364 -13.013 1.914 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -6.155 -12.103 0.478 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.544 -10.479 0.724 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -3.569 -10.934 -0.567 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -3.927 -12.648 -0.631 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -6.118 -11.900 -1.879 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -5.270 -10.386 -2.123 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -3.385 -11.593 -3.212 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -4.181 -13.127 -2.923 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -5.426 -12.849 -4.716 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -5.951 -11.315 -4.213 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -4.510 -11.472 -5.097 1.00 1.40 H new ATOM 190 N THR A 12 -2.231 -11.741 2.054 1.00 0.49 N ATOM 191 CA THR A 12 -0.997 -11.020 2.072 1.00 0.48 C ATOM 192 C THR A 12 -0.598 -10.893 0.642 1.00 0.52 C ATOM 193 O THR A 12 -0.430 -11.921 -0.012 1.00 0.72 O ATOM 194 CB THR A 12 0.073 -11.635 2.924 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.336 -11.816 4.273 1.00 0.77 O ATOM 196 CG2 THR A 12 1.282 -10.697 3.073 1.00 0.78 C ATOM 0 H THR A 12 -2.127 -12.738 1.864 1.00 0.49 H new ATOM 0 HA THR A 12 -1.135 -10.048 2.546 1.00 0.48 H new ATOM 0 HB THR A 12 0.299 -12.575 2.421 1.00 0.64 H new ATOM 0 HG1 THR A 12 0.194 -12.531 4.682 1.00 0.77 H new ATOM 0 HG21 THR A 12 2.038 -11.174 3.696 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.702 -10.486 2.090 1.00 0.78 H new ATOM 0 HG23 THR A 12 0.964 -9.764 3.539 1.00 0.78 H new ATOM 204 N ILE A 13 -0.477 -9.660 0.119 1.00 0.48 N ATOM 205 CA ILE A 13 -0.037 -9.375 -1.211 1.00 0.55 C ATOM 206 C ILE A 13 1.387 -8.950 -1.110 1.00 0.51 C ATOM 207 O ILE A 13 1.641 -7.883 -0.553 1.00 0.56 O ATOM 208 CB ILE A 13 -0.757 -8.224 -1.849 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.286 -8.354 -1.742 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.283 -8.095 -3.305 1.00 1.13 C ATOM 211 CD1 ILE A 13 -2.911 -7.046 -2.228 1.00 1.55 C ATOM 0 H ILE A 13 -0.698 -8.819 0.652 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.213 -10.268 -1.811 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.512 -7.309 -1.310 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.640 -9.191 -2.344 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.579 -8.556 -0.712 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -0.798 -7.262 -3.783 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.792 -7.916 -3.323 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -0.506 -9.016 -3.843 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -3.997 -7.115 -2.161 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -2.561 -6.222 -1.606 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -2.622 -6.867 -3.264 1.00 1.55 H new ATOM 223 N THR A 14 2.367 -9.687 -1.664 1.00 0.55 N ATOM 224 CA THR A 14 3.728 -9.247 -1.647 1.00 0.54 C ATOM 225 C THR A 14 4.121 -8.560 -2.910 1.00 0.55 C ATOM 226 O THR A 14 4.055 -9.167 -3.978 1.00 0.72 O ATOM 227 CB THR A 14 4.592 -10.460 -1.469 1.00 0.67 C ATOM 228 OG1 THR A 14 4.128 -11.089 -0.284 1.00 1.08 O ATOM 229 CG2 THR A 14 6.055 -10.022 -1.283 1.00 1.03 C ATOM 0 H THR A 14 2.217 -10.586 -2.123 1.00 0.55 H new ATOM 0 HA THR A 14 3.850 -8.529 -0.836 1.00 0.54 H new ATOM 0 HB THR A 14 4.543 -11.128 -2.329 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.657 -11.896 -0.113 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.685 -10.902 -1.153 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.383 -9.467 -2.162 1.00 1.03 H new ATOM 0 HG23 THR A 14 6.135 -9.386 -0.402 1.00 1.03 H new ATOM 237 N LEU A 15 4.619 -7.316 -2.793 1.00 0.50 N ATOM 238 CA LEU A 15 4.912 -6.469 -3.907 1.00 0.55 C ATOM 239 C LEU A 15 6.376 -6.195 -3.958 1.00 0.52 C ATOM 240 O LEU A 15 7.082 -5.687 -3.087 1.00 0.58 O ATOM 241 CB LEU A 15 4.232 -5.098 -4.057 1.00 0.69 C ATOM 242 CG LEU A 15 2.696 -5.166 -4.093 1.00 0.76 C ATOM 243 CD1 LEU A 15 2.066 -3.765 -4.164 1.00 1.38 C ATOM 244 CD2 LEU A 15 2.205 -5.996 -5.292 1.00 1.55 C ATOM 0 H LEU A 15 4.825 -6.885 -1.892 1.00 0.50 H new ATOM 0 HA LEU A 15 4.494 -7.071 -4.714 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.538 -4.459 -3.229 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.587 -4.625 -4.973 1.00 0.69 H new ATOM 0 HG LEU A 15 2.384 -5.647 -3.166 1.00 0.76 H new ATOM 0 HD11 LEU A 15 0.980 -3.855 -4.188 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.363 -3.188 -3.288 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.408 -3.258 -5.066 1.00 1.38 H new ATOM 0 HD21 LEU A 15 1.115 -6.027 -5.292 1.00 1.55 H new ATOM 0 HD22 LEU A 15 2.555 -5.540 -6.218 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.596 -7.011 -5.217 1.00 1.55 H new ATOM 256 N GLU A 16 6.955 -6.449 -5.145 1.00 0.59 N ATOM 257 CA GLU A 16 8.275 -6.074 -5.549 1.00 0.63 C ATOM 258 C GLU A 16 8.411 -4.659 -5.993 1.00 0.65 C ATOM 259 O GLU A 16 7.964 -4.284 -7.076 1.00 0.81 O ATOM 260 CB GLU A 16 8.934 -6.985 -6.599 1.00 0.76 C ATOM 261 CG GLU A 16 8.853 -8.498 -6.391 1.00 1.41 C ATOM 262 CD GLU A 16 9.184 -9.154 -7.723 1.00 1.52 C ATOM 263 OE1 GLU A 16 10.263 -8.844 -8.298 1.00 1.95 O ATOM 264 OE2 GLU A 16 8.424 -10.027 -8.220 1.00 1.92 O ATOM 0 H GLU A 16 6.460 -6.956 -5.879 1.00 0.59 H new ATOM 0 HA GLU A 16 8.816 -6.203 -4.612 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.487 -6.757 -7.566 1.00 0.76 H new ATOM 0 HB3 GLU A 16 9.988 -6.713 -6.663 1.00 0.76 H new ATOM 0 HG2 GLU A 16 9.554 -8.818 -5.620 1.00 1.41 H new ATOM 0 HG3 GLU A 16 7.857 -8.788 -6.057 1.00 1.41 H new ATOM 271 N VAL A 17 9.076 -3.856 -5.143 1.00 0.61 N ATOM 272 CA VAL A 17 9.317 -2.460 -5.340 1.00 0.63 C ATOM 273 C VAL A 17 10.755 -2.112 -5.164 1.00 0.65 C ATOM 274 O VAL A 17 11.483 -2.901 -4.564 1.00 0.76 O ATOM 275 CB VAL A 17 8.506 -1.732 -4.309 1.00 0.70 C ATOM 276 CG1 VAL A 17 7.026 -2.061 -4.574 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.775 -2.123 -2.846 1.00 0.92 C ATOM 0 H VAL A 17 9.468 -4.202 -4.267 1.00 0.61 H new ATOM 0 HA VAL A 17 9.041 -2.183 -6.357 1.00 0.63 H new ATOM 0 HB VAL A 17 8.777 -0.681 -4.410 1.00 0.70 H new ATOM 0 HG11 VAL A 17 6.402 -1.548 -3.842 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.754 -1.731 -5.577 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.872 -3.137 -4.491 1.00 0.96 H new ATOM 0 HG21 VAL A 17 8.135 -1.535 -2.189 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.562 -3.183 -2.708 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.820 -1.929 -2.604 1.00 0.92 H new ATOM 287 N GLU A 18 11.261 -0.970 -5.662 1.00 0.68 N ATOM 288 CA GLU A 18 12.462 -0.298 -5.269 1.00 0.74 C ATOM 289 C GLU A 18 12.069 0.779 -4.317 1.00 0.71 C ATOM 290 O GLU A 18 10.922 1.225 -4.344 1.00 0.74 O ATOM 291 CB GLU A 18 13.332 0.170 -6.447 1.00 0.88 C ATOM 292 CG GLU A 18 14.076 -0.927 -7.214 1.00 1.16 C ATOM 293 CD GLU A 18 14.711 -0.348 -8.470 1.00 1.71 C ATOM 294 OE1 GLU A 18 15.691 0.443 -8.431 1.00 2.35 O ATOM 295 OE2 GLU A 18 14.225 -0.719 -9.572 1.00 2.33 O ATOM 0 H GLU A 18 10.782 -0.471 -6.412 1.00 0.68 H new ATOM 0 HA GLU A 18 13.133 -0.995 -4.767 1.00 0.74 H new ATOM 0 HB2 GLU A 18 12.696 0.709 -7.150 1.00 0.88 H new ATOM 0 HB3 GLU A 18 14.066 0.882 -6.070 1.00 0.88 H new ATOM 0 HG2 GLU A 18 14.844 -1.368 -6.579 1.00 1.16 H new ATOM 0 HG3 GLU A 18 13.385 -1.727 -7.482 1.00 1.16 H new ATOM 302 N PRO A 19 12.895 1.359 -3.499 1.00 0.74 N ATOM 303 CA PRO A 19 12.528 2.409 -2.594 1.00 0.74 C ATOM 304 C PRO A 19 12.246 3.691 -3.300 1.00 0.70 C ATOM 305 O PRO A 19 11.619 4.588 -2.740 1.00 0.74 O ATOM 306 CB PRO A 19 13.662 2.543 -1.580 1.00 0.86 C ATOM 307 CG PRO A 19 14.404 1.211 -1.769 1.00 0.95 C ATOM 308 CD PRO A 19 14.261 0.915 -3.270 1.00 0.82 C ATOM 0 HA PRO A 19 11.596 2.161 -2.086 1.00 0.74 H new ATOM 0 HB2 PRO A 19 14.300 3.401 -1.790 1.00 0.86 H new ATOM 0 HB3 PRO A 19 13.290 2.664 -0.563 1.00 0.86 H new ATOM 0 HG2 PRO A 19 15.451 1.292 -1.476 1.00 0.95 H new ATOM 0 HG3 PRO A 19 13.964 0.419 -1.162 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.983 1.467 -3.872 1.00 0.82 H new ATOM 0 HD3 PRO A 19 14.397 -0.142 -3.499 1.00 0.82 H new ATOM 316 N SER A 20 12.677 3.786 -4.571 1.00 0.70 N ATOM 317 CA SER A 20 12.417 4.881 -5.453 1.00 0.74 C ATOM 318 C SER A 20 11.091 4.771 -6.123 1.00 0.71 C ATOM 319 O SER A 20 10.688 5.584 -6.954 1.00 0.80 O ATOM 320 CB SER A 20 13.479 4.873 -6.566 1.00 0.89 C ATOM 321 OG SER A 20 13.762 3.526 -6.913 1.00 1.45 O ATOM 0 H SER A 20 13.240 3.056 -5.007 1.00 0.70 H new ATOM 0 HA SER A 20 12.436 5.791 -4.854 1.00 0.74 H new ATOM 0 HB2 SER A 20 13.118 5.420 -7.437 1.00 0.89 H new ATOM 0 HB3 SER A 20 14.385 5.375 -6.227 1.00 0.89 H new ATOM 0 HG SER A 20 14.437 3.506 -7.623 1.00 1.45 H new ATOM 327 N ASP A 21 10.307 3.699 -5.912 1.00 0.70 N ATOM 328 CA ASP A 21 8.944 3.590 -6.334 1.00 0.73 C ATOM 329 C ASP A 21 8.050 4.353 -5.419 1.00 0.64 C ATOM 330 O ASP A 21 8.239 4.407 -4.204 1.00 0.66 O ATOM 331 CB ASP A 21 8.394 2.161 -6.474 1.00 0.87 C ATOM 332 CG ASP A 21 9.052 1.520 -7.688 1.00 1.05 C ATOM 333 OD1 ASP A 21 8.747 2.007 -8.809 1.00 1.69 O ATOM 334 OD2 ASP A 21 9.914 0.606 -7.587 1.00 1.50 O ATOM 0 H ASP A 21 10.639 2.868 -5.423 1.00 0.70 H new ATOM 0 HA ASP A 21 8.951 4.009 -7.340 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.606 1.582 -5.575 1.00 0.87 H new ATOM 0 HB3 ASP A 21 7.311 2.180 -6.593 1.00 0.87 H new ATOM 339 N THR A 22 7.079 4.976 -6.111 1.00 0.63 N ATOM 340 CA THR A 22 6.110 5.760 -5.409 1.00 0.58 C ATOM 341 C THR A 22 5.000 4.981 -4.794 1.00 0.53 C ATOM 342 O THR A 22 4.864 3.816 -5.166 1.00 0.58 O ATOM 343 CB THR A 22 5.541 6.999 -6.035 1.00 0.63 C ATOM 344 OG1 THR A 22 5.085 6.766 -7.359 1.00 0.70 O ATOM 345 CG2 THR A 22 6.593 8.103 -6.232 1.00 0.75 C ATOM 0 H THR A 22 6.965 4.941 -7.124 1.00 0.63 H new ATOM 0 HA THR A 22 6.796 6.136 -4.650 1.00 0.58 H new ATOM 0 HB THR A 22 4.747 7.290 -5.347 1.00 0.63 H new ATOM 0 HG1 THR A 22 4.721 7.596 -7.730 1.00 0.70 H new ATOM 0 HG21 THR A 22 6.124 8.975 -6.688 1.00 0.75 H new ATOM 0 HG22 THR A 22 7.014 8.381 -5.266 1.00 0.75 H new ATOM 0 HG23 THR A 22 7.388 7.737 -6.882 1.00 0.75 H new ATOM 353 N ILE A 23 4.061 5.580 -4.042 1.00 0.51 N ATOM 354 CA ILE A 23 2.942 4.851 -3.527 1.00 0.48 C ATOM 355 C ILE A 23 1.872 4.830 -4.565 1.00 0.48 C ATOM 356 O ILE A 23 1.024 3.939 -4.547 1.00 0.51 O ATOM 357 CB ILE A 23 2.369 5.501 -2.303 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.359 5.793 -1.164 1.00 0.60 C ATOM 359 CG2 ILE A 23 1.208 4.646 -1.769 1.00 0.61 C ATOM 360 CD1 ILE A 23 4.126 4.609 -0.576 1.00 0.73 C ATOM 0 H ILE A 23 4.075 6.568 -3.790 1.00 0.51 H new ATOM 0 HA ILE A 23 3.285 3.849 -3.268 1.00 0.48 H new ATOM 0 HB ILE A 23 2.036 6.484 -2.637 1.00 0.52 H new ATOM 0 HG12 ILE A 23 4.087 6.518 -1.528 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.809 6.273 -0.355 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.789 5.116 -0.879 1.00 0.61 H new ATOM 0 HG22 ILE A 23 0.435 4.563 -2.533 1.00 0.61 H new ATOM 0 HG23 ILE A 23 1.575 3.652 -1.515 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.786 4.961 0.217 1.00 0.73 H new ATOM 0 HD12 ILE A 23 3.421 3.886 -0.166 1.00 0.73 H new ATOM 0 HD13 ILE A 23 4.719 4.135 -1.358 1.00 0.73 H new ATOM 372 N GLU A 24 1.847 5.739 -5.556 1.00 0.50 N ATOM 373 CA GLU A 24 1.090 5.702 -6.768 1.00 0.53 C ATOM 374 C GLU A 24 1.336 4.473 -7.572 1.00 0.50 C ATOM 375 O GLU A 24 0.380 3.780 -7.919 1.00 0.55 O ATOM 376 CB GLU A 24 1.427 6.921 -7.644 1.00 0.64 C ATOM 377 CG GLU A 24 0.522 6.955 -8.878 1.00 0.95 C ATOM 378 CD GLU A 24 0.843 8.146 -9.769 1.00 1.05 C ATOM 379 OE1 GLU A 24 1.937 8.731 -9.547 1.00 1.56 O ATOM 380 OE2 GLU A 24 0.167 8.375 -10.807 1.00 1.62 O ATOM 0 H GLU A 24 2.415 6.584 -5.500 1.00 0.50 H new ATOM 0 HA GLU A 24 0.042 5.710 -6.468 1.00 0.53 H new ATOM 0 HB2 GLU A 24 1.302 7.837 -7.067 1.00 0.64 H new ATOM 0 HB3 GLU A 24 2.472 6.878 -7.952 1.00 0.64 H new ATOM 0 HG2 GLU A 24 0.642 6.032 -9.445 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -0.521 7.003 -8.565 1.00 0.95 H new ATOM 387 N ASN A 25 2.603 4.021 -7.597 1.00 0.51 N ATOM 388 CA ASN A 25 3.081 2.831 -8.230 1.00 0.52 C ATOM 389 C ASN A 25 2.687 1.560 -7.559 1.00 0.47 C ATOM 390 O ASN A 25 2.376 0.543 -8.176 1.00 0.53 O ATOM 391 CB ASN A 25 4.615 2.844 -8.338 1.00 0.64 C ATOM 392 CG ASN A 25 5.278 3.890 -9.221 1.00 1.23 C ATOM 393 OD1 ASN A 25 4.632 4.855 -9.626 1.00 2.13 O ATOM 394 ND2 ASN A 25 6.610 3.823 -9.489 1.00 1.57 N ATOM 0 H ASN A 25 3.355 4.533 -7.135 1.00 0.51 H new ATOM 0 HA ASN A 25 2.605 2.846 -9.211 1.00 0.52 H new ATOM 0 HB2 ASN A 25 5.016 2.960 -7.331 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.929 1.863 -8.695 1.00 0.64 H new ATOM 0 HD21 ASN A 25 7.061 4.568 -10.020 1.00 1.57 H new ATOM 0 HD22 ASN A 25 7.157 3.028 -9.159 1.00 1.57 H new ATOM 401 N VAL A 26 2.602 1.678 -6.221 1.00 0.45 N ATOM 402 CA VAL A 26 2.139 0.709 -5.279 1.00 0.44 C ATOM 403 C VAL A 26 0.689 0.440 -5.493 1.00 0.40 C ATOM 404 O VAL A 26 0.218 -0.687 -5.644 1.00 0.44 O ATOM 405 CB VAL A 26 2.576 0.922 -3.860 1.00 0.50 C ATOM 406 CG1 VAL A 26 1.993 -0.175 -2.952 1.00 0.60 C ATOM 407 CG2 VAL A 26 4.110 0.954 -3.762 1.00 0.62 C ATOM 0 H VAL A 26 2.887 2.540 -5.757 1.00 0.45 H new ATOM 0 HA VAL A 26 2.661 -0.225 -5.488 1.00 0.44 H new ATOM 0 HB VAL A 26 2.197 1.887 -3.522 1.00 0.50 H new ATOM 0 HG11 VAL A 26 2.318 -0.008 -1.925 1.00 0.60 H new ATOM 0 HG12 VAL A 26 0.904 -0.144 -2.997 1.00 0.60 H new ATOM 0 HG13 VAL A 26 2.343 -1.151 -3.289 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.405 1.110 -2.724 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.517 0.007 -4.117 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.497 1.768 -4.375 1.00 0.62 H new ATOM 417 N LYS A 27 -0.122 1.505 -5.611 1.00 0.40 N ATOM 418 CA LYS A 27 -1.514 1.416 -5.927 1.00 0.41 C ATOM 419 C LYS A 27 -1.831 0.990 -7.319 1.00 0.38 C ATOM 420 O LYS A 27 -2.810 0.315 -7.634 1.00 0.42 O ATOM 421 CB LYS A 27 -2.302 2.731 -5.801 1.00 0.51 C ATOM 422 CG LYS A 27 -2.370 3.318 -4.389 1.00 0.76 C ATOM 423 CD LYS A 27 -2.830 4.775 -4.310 1.00 0.82 C ATOM 424 CE LYS A 27 -3.457 4.943 -2.924 1.00 1.22 C ATOM 425 NZ LYS A 27 -4.398 6.083 -2.847 1.00 1.11 N ATOM 0 H LYS A 27 0.203 2.463 -5.482 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.806 0.674 -5.184 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -1.852 3.470 -6.463 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.319 2.562 -6.156 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -3.047 2.707 -3.791 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.383 3.240 -3.933 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -1.991 5.457 -4.444 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -3.552 5.000 -5.095 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -3.983 4.027 -2.656 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -2.665 5.083 -2.188 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -4.915 6.046 -1.945 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -3.868 6.976 -2.906 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -5.074 6.029 -3.636 1.00 1.11 H new ATOM 439 N ALA A 28 -0.912 1.260 -8.264 1.00 0.39 N ATOM 440 CA ALA A 28 -1.029 0.740 -9.591 1.00 0.39 C ATOM 441 C ALA A 28 -0.886 -0.742 -9.660 1.00 0.36 C ATOM 442 O ALA A 28 -1.616 -1.482 -10.318 1.00 0.42 O ATOM 443 CB ALA A 28 0.039 1.407 -10.474 1.00 0.51 C ATOM 0 H ALA A 28 -0.087 1.839 -8.108 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.034 0.967 -9.945 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.037 1.021 -11.491 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.118 2.486 -10.483 1.00 0.51 H new ATOM 0 HB3 ALA A 28 1.029 1.188 -10.075 1.00 0.51 H new ATOM 449 N LYS A 29 0.020 -1.270 -8.817 1.00 0.39 N ATOM 450 CA LYS A 29 0.264 -2.670 -8.660 1.00 0.43 C ATOM 451 C LYS A 29 -0.883 -3.434 -8.092 1.00 0.44 C ATOM 452 O LYS A 29 -1.328 -4.416 -8.683 1.00 0.54 O ATOM 453 CB LYS A 29 1.540 -2.881 -7.829 1.00 0.54 C ATOM 454 CG LYS A 29 2.855 -2.585 -8.554 1.00 0.65 C ATOM 455 CD LYS A 29 4.075 -2.516 -7.634 1.00 1.08 C ATOM 456 CE LYS A 29 5.205 -1.591 -8.089 1.00 1.24 C ATOM 457 NZ LYS A 29 5.697 -1.989 -9.427 1.00 1.44 N ATOM 0 H LYS A 29 0.610 -0.693 -8.217 1.00 0.39 H new ATOM 0 HA LYS A 29 0.400 -3.077 -9.662 1.00 0.43 H new ATOM 0 HB2 LYS A 29 1.484 -2.249 -6.943 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.561 -3.914 -7.483 1.00 0.54 H new ATOM 0 HG2 LYS A 29 3.024 -3.356 -9.306 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.760 -1.638 -9.084 1.00 0.65 H new ATOM 0 HD2 LYS A 29 3.743 -2.194 -6.647 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.479 -3.522 -7.522 1.00 1.08 H new ATOM 0 HE2 LYS A 29 4.850 -0.561 -8.118 1.00 1.24 H new ATOM 0 HE3 LYS A 29 6.023 -1.626 -7.369 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 6.486 -1.371 -9.705 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 6.024 -2.976 -9.397 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 4.927 -1.900 -10.121 1.00 1.44 H new ATOM 471 N ILE A 30 -1.482 -3.033 -6.956 1.00 0.41 N ATOM 472 CA ILE A 30 -2.693 -3.546 -6.394 1.00 0.44 C ATOM 473 C ILE A 30 -3.830 -3.577 -7.357 1.00 0.45 C ATOM 474 O ILE A 30 -4.650 -4.476 -7.533 1.00 0.56 O ATOM 475 CB ILE A 30 -3.075 -2.904 -5.093 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.933 -3.019 -4.069 1.00 0.52 C ATOM 477 CG2 ILE A 30 -4.449 -3.320 -4.542 1.00 0.56 C ATOM 478 CD1 ILE A 30 -2.174 -2.332 -2.727 1.00 1.32 C ATOM 0 H ILE A 30 -1.084 -2.288 -6.384 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.461 -4.585 -6.161 1.00 0.44 H new ATOM 0 HB ILE A 30 -3.217 -1.845 -5.308 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.740 -4.076 -3.885 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -1.029 -2.602 -4.512 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.635 -2.804 -3.600 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -5.225 -3.055 -5.260 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -4.463 -4.397 -4.374 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -1.306 -2.477 -2.083 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -2.333 -1.266 -2.888 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -3.055 -2.763 -2.251 1.00 1.32 H new ATOM 490 N GLN A 31 -3.923 -2.552 -8.224 1.00 0.41 N ATOM 491 CA GLN A 31 -4.814 -2.510 -9.342 1.00 0.48 C ATOM 492 C GLN A 31 -4.638 -3.519 -10.424 1.00 0.52 C ATOM 493 O GLN A 31 -5.621 -4.072 -10.916 1.00 0.66 O ATOM 494 CB GLN A 31 -4.869 -1.097 -9.945 1.00 0.52 C ATOM 495 CG GLN A 31 -5.957 -0.874 -10.997 1.00 0.70 C ATOM 496 CD GLN A 31 -5.877 0.552 -11.524 1.00 0.97 C ATOM 497 OE1 GLN A 31 -4.641 1.102 -11.657 1.00 1.70 O flip ATOM 498 NE2 GLN A 31 -6.917 1.172 -11.739 1.00 1.43 N flip ATOM 0 H GLN A 31 -3.349 -1.713 -8.141 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.763 -2.796 -8.889 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -5.017 -0.381 -9.137 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -3.901 -0.874 -10.395 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -5.834 -1.582 -11.817 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -6.940 -1.057 -10.562 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -7.819 0.710 -11.624 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -6.877 2.148 -12.033 1.00 1.43 H new ATOM 507 N ASP A 32 -3.373 -3.734 -10.825 1.00 0.50 N ATOM 508 CA ASP A 32 -3.024 -4.841 -11.661 1.00 0.60 C ATOM 509 C ASP A 32 -3.423 -6.174 -11.129 1.00 0.65 C ATOM 510 O ASP A 32 -3.965 -7.027 -11.830 1.00 0.81 O ATOM 511 CB ASP A 32 -1.519 -4.742 -11.971 1.00 0.67 C ATOM 512 CG ASP A 32 -1.093 -5.661 -13.106 1.00 0.91 C ATOM 513 OD1 ASP A 32 -1.724 -5.670 -14.197 1.00 1.55 O ATOM 514 OD2 ASP A 32 -0.079 -6.388 -12.927 1.00 1.51 O ATOM 0 H ASP A 32 -2.587 -3.137 -10.569 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.603 -4.771 -12.582 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.272 -3.712 -12.230 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -0.950 -4.990 -11.075 1.00 0.67 H new ATOM 519 N LYS A 33 -3.047 -6.358 -9.850 1.00 0.62 N ATOM 520 CA LYS A 33 -3.114 -7.603 -9.149 1.00 0.73 C ATOM 521 C LYS A 33 -4.543 -7.856 -8.818 1.00 0.69 C ATOM 522 O LYS A 33 -5.158 -8.803 -9.306 1.00 0.83 O ATOM 523 CB LYS A 33 -2.147 -7.662 -7.954 1.00 0.85 C ATOM 524 CG LYS A 33 -0.682 -7.593 -8.390 1.00 1.31 C ATOM 525 CD LYS A 33 0.087 -8.897 -8.164 1.00 1.71 C ATOM 526 CE LYS A 33 1.531 -8.823 -8.662 1.00 2.26 C ATOM 527 NZ LYS A 33 1.576 -8.674 -10.134 1.00 2.62 N ATOM 0 H LYS A 33 -2.678 -5.600 -9.276 1.00 0.62 H new ATOM 0 HA LYS A 33 -2.762 -8.421 -9.778 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -2.361 -6.837 -7.275 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -2.315 -8.584 -7.398 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -0.638 -7.334 -9.448 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -0.187 -6.790 -7.844 1.00 1.31 H new ATOM 0 HD2 LYS A 33 0.085 -9.136 -7.100 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -0.428 -9.711 -8.674 1.00 1.71 H new ATOM 0 HE2 LYS A 33 2.039 -7.981 -8.192 1.00 2.26 H new ATOM 0 HE3 LYS A 33 2.068 -9.725 -8.367 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 2.548 -8.829 -10.469 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 0.943 -9.372 -10.573 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 1.269 -7.715 -10.395 1.00 2.62 H new ATOM 541 N GLU A 34 -5.138 -7.012 -7.955 1.00 0.63 N ATOM 542 CA GLU A 34 -6.443 -7.293 -7.442 1.00 0.67 C ATOM 543 C GLU A 34 -7.584 -6.853 -8.292 1.00 0.69 C ATOM 544 O GLU A 34 -8.522 -7.584 -8.607 1.00 0.95 O ATOM 545 CB GLU A 34 -6.755 -6.852 -6.002 1.00 0.73 C ATOM 546 CG GLU A 34 -5.758 -7.462 -5.014 1.00 0.83 C ATOM 547 CD GLU A 34 -5.629 -8.978 -5.035 1.00 0.95 C ATOM 548 OE1 GLU A 34 -6.459 -9.612 -4.330 1.00 1.37 O ATOM 549 OE2 GLU A 34 -4.771 -9.574 -5.738 1.00 1.48 O ATOM 0 H GLU A 34 -4.721 -6.145 -7.616 1.00 0.63 H new ATOM 0 HA GLU A 34 -6.364 -8.380 -7.452 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -6.720 -5.765 -5.935 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -7.768 -7.155 -5.736 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -4.776 -7.032 -5.210 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -6.044 -7.157 -4.007 1.00 0.83 H new ATOM 556 N GLY A 35 -7.510 -5.562 -8.661 1.00 0.63 N ATOM 557 CA GLY A 35 -8.516 -4.929 -9.456 1.00 0.68 C ATOM 558 C GLY A 35 -9.143 -3.688 -8.918 1.00 0.76 C ATOM 559 O GLY A 35 -10.045 -3.112 -9.525 1.00 1.12 O ATOM 0 H GLY A 35 -6.738 -4.947 -8.403 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -8.077 -4.691 -10.425 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -9.309 -5.655 -9.635 1.00 0.68 H new ATOM 563 N ILE A 36 -8.494 -3.245 -7.825 1.00 0.70 N ATOM 564 CA ILE A 36 -9.006 -2.152 -7.060 1.00 0.76 C ATOM 565 C ILE A 36 -8.531 -0.837 -7.577 1.00 0.71 C ATOM 566 O ILE A 36 -7.321 -0.792 -7.791 1.00 0.73 O ATOM 567 CB ILE A 36 -8.534 -2.316 -5.647 1.00 0.88 C ATOM 568 CG1 ILE A 36 -8.708 -3.745 -5.104 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.293 -1.354 -4.717 1.00 1.55 C ATOM 570 CD1 ILE A 36 -7.989 -3.975 -3.776 1.00 1.16 C ATOM 0 H ILE A 36 -7.622 -3.641 -7.474 1.00 0.70 H new ATOM 0 HA ILE A 36 -10.094 -2.161 -7.126 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.468 -2.091 -5.664 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -9.771 -3.951 -4.975 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -8.333 -4.455 -5.841 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -8.941 -1.483 -3.694 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -9.117 -0.326 -5.034 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.360 -1.570 -4.763 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -8.151 -5.002 -3.448 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -6.921 -3.800 -3.905 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -8.381 -3.288 -3.026 1.00 1.16 H new ATOM 582 N PRO A 37 -9.286 0.209 -7.741 1.00 0.75 N ATOM 583 CA PRO A 37 -8.778 1.444 -8.264 1.00 0.79 C ATOM 584 C PRO A 37 -8.047 2.158 -7.179 1.00 0.75 C ATOM 585 O PRO A 37 -8.340 1.894 -6.014 1.00 0.75 O ATOM 586 CB PRO A 37 -9.998 2.147 -8.855 1.00 0.95 C ATOM 587 CG PRO A 37 -11.052 1.687 -7.837 1.00 1.02 C ATOM 588 CD PRO A 37 -10.740 0.183 -7.772 1.00 0.85 C ATOM 0 HA PRO A 37 -8.034 1.356 -9.056 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -9.886 3.231 -8.886 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -10.222 1.821 -9.871 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -10.936 2.177 -6.870 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -12.069 1.885 -8.175 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.164 -0.289 -6.886 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -11.126 -0.357 -8.637 1.00 0.85 H new ATOM 596 N PRO A 38 -7.153 3.048 -7.492 1.00 0.81 N ATOM 597 CA PRO A 38 -6.354 3.780 -6.552 1.00 0.85 C ATOM 598 C PRO A 38 -7.133 4.680 -5.657 1.00 0.89 C ATOM 599 O PRO A 38 -6.577 5.095 -4.642 1.00 0.99 O ATOM 600 CB PRO A 38 -5.371 4.546 -7.435 1.00 1.01 C ATOM 601 CG PRO A 38 -5.074 3.606 -8.614 1.00 1.25 C ATOM 602 CD PRO A 38 -6.473 2.989 -8.777 1.00 0.98 C ATOM 0 HA PRO A 38 -5.865 3.112 -5.843 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -5.801 5.486 -7.780 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.461 4.793 -6.889 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -4.741 4.138 -9.505 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -4.310 2.865 -8.381 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -7.041 3.532 -9.532 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.395 1.957 -9.118 1.00 0.98 H new ATOM 610 N ASP A 39 -8.393 5.013 -5.990 1.00 0.96 N ATOM 611 CA ASP A 39 -9.359 5.782 -5.269 1.00 1.11 C ATOM 612 C ASP A 39 -9.811 5.086 -4.032 1.00 1.00 C ATOM 613 O ASP A 39 -9.805 5.580 -2.905 1.00 1.14 O ATOM 614 CB ASP A 39 -10.656 6.033 -6.056 1.00 1.39 C ATOM 615 CG ASP A 39 -10.469 6.785 -7.365 1.00 1.73 C ATOM 616 OD1 ASP A 39 -9.989 7.949 -7.401 1.00 2.23 O ATOM 617 OD2 ASP A 39 -10.679 6.052 -8.368 1.00 2.25 O ATOM 0 H ASP A 39 -8.779 4.700 -6.881 1.00 0.96 H new ATOM 0 HA ASP A 39 -8.836 6.716 -5.063 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -11.128 5.074 -6.268 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -11.345 6.595 -5.425 1.00 1.39 H new ATOM 622 N GLN A 40 -10.185 3.802 -4.171 1.00 0.87 N ATOM 623 CA GLN A 40 -10.727 2.969 -3.143 1.00 0.84 C ATOM 624 C GLN A 40 -9.676 2.620 -2.146 1.00 0.67 C ATOM 625 O GLN A 40 -10.021 2.503 -0.971 1.00 0.80 O ATOM 626 CB GLN A 40 -11.362 1.675 -3.680 1.00 0.95 C ATOM 627 CG GLN A 40 -12.574 1.955 -4.571 1.00 1.32 C ATOM 628 CD GLN A 40 -13.180 0.630 -5.015 1.00 1.48 C ATOM 629 OE1 GLN A 40 -12.759 -0.429 -4.555 1.00 1.70 O ATOM 630 NE2 GLN A 40 -13.992 0.691 -6.103 1.00 2.02 N ATOM 0 H GLN A 40 -10.103 3.313 -5.063 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.520 3.551 -2.672 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -10.618 1.115 -4.246 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.666 1.046 -2.843 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -13.313 2.544 -4.027 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -12.275 2.542 -5.439 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -14.316 1.595 -6.448 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -14.278 -0.167 -6.575 1.00 2.02 H new ATOM 639 N GLN A 41 -8.388 2.490 -2.511 1.00 0.56 N ATOM 640 CA GLN A 41 -7.252 2.075 -1.746 1.00 0.51 C ATOM 641 C GLN A 41 -6.682 3.147 -0.881 1.00 0.49 C ATOM 642 O GLN A 41 -6.130 4.166 -1.294 1.00 0.65 O ATOM 643 CB GLN A 41 -6.109 1.623 -2.669 1.00 0.67 C ATOM 644 CG GLN A 41 -6.458 0.564 -3.716 1.00 0.69 C ATOM 645 CD GLN A 41 -5.197 0.179 -4.477 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.114 0.040 -3.911 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.395 0.045 -5.816 1.00 0.61 N ATOM 0 H GLN A 41 -8.112 2.705 -3.469 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.628 1.267 -1.119 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.721 2.500 -3.187 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.301 1.236 -2.048 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -6.888 -0.314 -3.234 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.209 0.950 -4.405 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.327 0.177 -6.209 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.612 -0.187 -6.427 1.00 0.61 H new ATOM 656 N ARG A 42 -6.681 2.858 0.432 1.00 0.47 N ATOM 657 CA ARG A 42 -5.974 3.586 1.440 1.00 0.55 C ATOM 658 C ARG A 42 -4.935 2.646 1.945 1.00 0.46 C ATOM 659 O ARG A 42 -5.195 1.476 2.225 1.00 0.52 O ATOM 660 CB ARG A 42 -6.925 4.006 2.575 1.00 0.73 C ATOM 661 CG ARG A 42 -6.307 4.585 3.848 1.00 1.04 C ATOM 662 CD ARG A 42 -7.174 5.277 4.902 1.00 1.28 C ATOM 663 NE ARG A 42 -7.953 6.402 4.313 1.00 1.69 N ATOM 664 CZ ARG A 42 -8.826 7.178 5.020 1.00 2.19 C ATOM 665 NH1 ARG A 42 -8.683 7.238 6.377 1.00 2.34 N ATOM 666 NH2 ARG A 42 -9.732 7.966 4.373 1.00 2.78 N ATOM 0 H ARG A 42 -7.205 2.070 0.812 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.536 4.503 1.047 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.619 4.745 2.174 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -7.516 3.134 2.856 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -5.786 3.769 4.349 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -5.549 5.304 3.536 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -7.857 4.553 5.346 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -6.541 5.653 5.706 1.00 1.28 H new ATOM 0 HE ARG A 42 -7.826 6.605 3.321 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -7.939 6.712 6.835 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -9.320 7.809 6.932 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -9.761 7.979 3.353 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -10.381 8.543 4.909 1.00 2.78 H new ATOM 680 N LEU A 43 -3.673 3.106 1.865 1.00 0.46 N ATOM 681 CA LEU A 43 -2.518 2.391 2.310 1.00 0.42 C ATOM 682 C LEU A 43 -2.110 3.141 3.532 1.00 0.43 C ATOM 683 O LEU A 43 -1.704 4.302 3.543 1.00 0.55 O ATOM 684 CB LEU A 43 -1.337 2.357 1.324 1.00 0.55 C ATOM 685 CG LEU A 43 -1.418 1.218 0.294 1.00 0.65 C ATOM 686 CD1 LEU A 43 -1.348 -0.200 0.885 1.00 1.17 C ATOM 687 CD2 LEU A 43 -2.565 1.478 -0.697 1.00 1.12 C ATOM 0 H LEU A 43 -3.448 4.020 1.471 1.00 0.46 H new ATOM 0 HA LEU A 43 -2.768 1.340 2.452 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -1.290 3.309 0.795 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.409 2.259 1.887 1.00 0.55 H new ATOM 0 HG LEU A 43 -0.497 1.236 -0.289 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -1.413 -0.933 0.081 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -0.405 -0.327 1.416 1.00 1.17 H new ATOM 0 HD13 LEU A 43 -2.177 -0.347 1.578 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -2.612 0.665 -1.421 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -3.509 1.536 -0.154 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -2.389 2.419 -1.219 1.00 1.12 H new ATOM 699 N ILE A 44 -1.970 2.400 4.646 1.00 0.42 N ATOM 700 CA ILE A 44 -1.557 2.747 5.970 1.00 0.46 C ATOM 701 C ILE A 44 -0.247 2.071 6.189 1.00 0.42 C ATOM 702 O ILE A 44 0.076 1.050 5.584 1.00 0.53 O ATOM 703 CB ILE A 44 -2.558 2.113 6.891 1.00 0.58 C ATOM 704 CG1 ILE A 44 -3.994 2.653 6.793 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.133 2.284 8.359 1.00 1.38 C ATOM 706 CD1 ILE A 44 -4.048 4.142 7.129 1.00 1.27 C ATOM 0 H ILE A 44 -2.181 1.403 4.603 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.483 3.823 6.129 1.00 0.46 H new ATOM 0 HB ILE A 44 -2.569 1.073 6.565 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -4.379 2.490 5.786 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.641 2.100 7.474 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -2.873 1.817 9.009 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.163 1.811 8.515 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -2.061 3.346 8.596 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -5.076 4.496 7.051 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -3.686 4.299 8.145 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -3.420 4.696 6.431 1.00 1.27 H new ATOM 718 N PHE A 45 0.633 2.575 7.072 1.00 0.42 N ATOM 719 CA PHE A 45 1.858 1.908 7.387 1.00 0.46 C ATOM 720 C PHE A 45 1.674 1.542 8.820 1.00 0.68 C ATOM 721 O PHE A 45 1.071 0.505 9.095 1.00 1.50 O ATOM 722 CB PHE A 45 2.976 2.891 7.002 1.00 0.56 C ATOM 723 CG PHE A 45 4.386 2.423 7.118 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.755 1.099 7.164 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.342 3.400 6.981 1.00 1.19 C ATOM 726 CE1 PHE A 45 6.083 0.790 7.343 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.677 3.074 7.032 1.00 1.33 C ATOM 728 CZ PHE A 45 7.045 1.760 7.194 1.00 1.02 C ATOM 0 H PHE A 45 0.494 3.453 7.572 1.00 0.42 H new ATOM 0 HA PHE A 45 2.128 0.991 6.864 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.810 3.199 5.970 1.00 0.56 H new ATOM 0 HB3 PHE A 45 2.867 3.781 7.622 1.00 0.56 H new ATOM 0 HD1 PHE A 45 4.017 0.318 7.062 1.00 1.08 H new ATOM 0 HD2 PHE A 45 5.044 4.427 6.833 1.00 1.19 H new ATOM 0 HE1 PHE A 45 6.371 -0.218 7.602 1.00 1.20 H new ATOM 0 HE2 PHE A 45 7.430 3.844 6.946 1.00 1.33 H new ATOM 0 HZ PHE A 45 8.091 1.490 7.204 1.00 1.02 H new ATOM 738 N ALA A 46 2.147 2.379 9.761 1.00 0.81 N ATOM 739 CA ALA A 46 1.933 2.083 11.143 1.00 0.96 C ATOM 740 C ALA A 46 0.659 2.702 11.604 1.00 0.97 C ATOM 741 O ALA A 46 -0.301 2.019 11.955 1.00 1.21 O ATOM 742 CB ALA A 46 3.224 2.609 11.795 1.00 1.20 C ATOM 0 H ALA A 46 2.664 3.238 9.573 1.00 0.81 H new ATOM 0 HA ALA A 46 1.788 1.033 11.397 1.00 0.96 H new ATOM 0 HB1 ALA A 46 3.184 2.439 12.871 1.00 1.20 H new ATOM 0 HB2 ALA A 46 4.083 2.084 11.377 1.00 1.20 H new ATOM 0 HB3 ALA A 46 3.321 3.677 11.600 1.00 1.20 H new ATOM 748 N GLY A 47 0.521 4.040 11.651 1.00 0.99 N ATOM 749 CA GLY A 47 -0.627 4.685 12.206 1.00 1.10 C ATOM 750 C GLY A 47 -1.118 5.860 11.433 1.00 1.03 C ATOM 751 O GLY A 47 -2.213 6.369 11.668 1.00 1.30 O ATOM 0 H GLY A 47 1.224 4.687 11.295 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -1.434 3.956 12.284 1.00 1.10 H new ATOM 0 HA3 GLY A 47 -0.390 5.008 13.220 1.00 1.10 H new ATOM 755 N LYS A 48 -0.329 6.384 10.477 1.00 0.98 N ATOM 756 CA LYS A 48 -0.659 7.449 9.582 1.00 1.05 C ATOM 757 C LYS A 48 -0.913 6.932 8.208 1.00 0.84 C ATOM 758 O LYS A 48 -0.282 5.951 7.818 1.00 0.81 O ATOM 759 CB LYS A 48 0.541 8.412 9.579 1.00 1.42 C ATOM 760 CG LYS A 48 0.393 9.453 10.690 1.00 1.61 C ATOM 761 CD LYS A 48 1.309 10.662 10.491 1.00 1.87 C ATOM 762 CE LYS A 48 2.791 10.287 10.431 1.00 2.22 C ATOM 763 NZ LYS A 48 3.635 11.451 10.079 1.00 2.55 N ATOM 0 H LYS A 48 0.616 6.033 10.319 1.00 0.98 H new ATOM 0 HA LYS A 48 -1.569 7.954 9.905 1.00 1.05 H new ATOM 0 HB2 LYS A 48 1.465 7.851 9.718 1.00 1.42 H new ATOM 0 HB3 LYS A 48 0.613 8.910 8.612 1.00 1.42 H new ATOM 0 HG2 LYS A 48 -0.643 9.790 10.731 1.00 1.61 H new ATOM 0 HG3 LYS A 48 0.615 8.988 11.650 1.00 1.61 H new ATOM 0 HD2 LYS A 48 1.032 11.173 9.569 1.00 1.87 H new ATOM 0 HD3 LYS A 48 1.151 11.368 11.306 1.00 1.87 H new ATOM 0 HE2 LYS A 48 3.105 9.888 11.395 1.00 2.22 H new ATOM 0 HE3 LYS A 48 2.937 9.496 9.696 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 4.633 11.159 10.048 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 3.352 11.816 9.147 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 3.514 12.196 10.794 1.00 2.55 H new ATOM 777 N GLN A 49 -1.772 7.590 7.408 1.00 0.84 N ATOM 778 CA GLN A 49 -2.177 7.335 6.061 1.00 0.80 C ATOM 779 C GLN A 49 -1.113 7.776 5.116 1.00 0.72 C ATOM 780 O GLN A 49 -0.467 8.805 5.313 1.00 0.83 O ATOM 781 CB GLN A 49 -3.528 8.032 5.819 1.00 1.03 C ATOM 782 CG GLN A 49 -4.117 8.083 4.408 1.00 1.67 C ATOM 783 CD GLN A 49 -5.519 8.675 4.377 1.00 1.92 C ATOM 784 OE1 GLN A 49 -6.153 8.761 5.428 1.00 2.24 O ATOM 785 NE2 GLN A 49 -6.008 9.005 3.151 1.00 2.48 N ATOM 0 H GLN A 49 -2.247 8.419 7.764 1.00 0.84 H new ATOM 0 HA GLN A 49 -2.315 6.268 5.887 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -4.263 7.547 6.461 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -3.430 9.060 6.167 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -3.463 8.674 3.767 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -4.143 7.075 3.993 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -5.420 8.906 2.324 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -6.963 9.351 3.059 1.00 2.48 H new ATOM 794 N LEU A 50 -0.824 6.988 4.065 1.00 0.69 N ATOM 795 CA LEU A 50 0.243 7.344 3.181 1.00 0.66 C ATOM 796 C LEU A 50 -0.146 8.333 2.137 1.00 0.72 C ATOM 797 O LEU A 50 -1.333 8.508 1.865 1.00 0.90 O ATOM 798 CB LEU A 50 0.957 6.164 2.501 1.00 0.65 C ATOM 799 CG LEU A 50 1.609 5.105 3.407 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.112 4.000 2.462 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.766 5.664 4.250 1.00 0.74 C ATOM 0 H LEU A 50 -1.315 6.125 3.830 1.00 0.69 H new ATOM 0 HA LEU A 50 0.953 7.805 3.868 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.234 5.659 1.861 1.00 0.65 H new ATOM 0 HB3 LEU A 50 1.731 6.570 1.850 1.00 0.65 H new ATOM 0 HG LEU A 50 0.883 4.736 4.131 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.589 3.212 3.045 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.270 3.584 1.909 1.00 0.77 H new ATOM 0 HD13 LEU A 50 2.834 4.421 1.762 1.00 0.77 H new ATOM 0 HD21 LEU A 50 3.184 4.869 4.867 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.540 6.056 3.591 1.00 0.74 H new ATOM 0 HD23 LEU A 50 2.396 6.464 4.891 1.00 0.74 H new ATOM 813 N GLU A 51 0.807 9.048 1.512 1.00 0.70 N ATOM 814 CA GLU A 51 0.596 9.981 0.450 1.00 0.76 C ATOM 815 C GLU A 51 0.985 9.367 -0.852 1.00 0.77 C ATOM 816 O GLU A 51 1.792 8.440 -0.888 1.00 1.23 O ATOM 817 CB GLU A 51 1.396 11.278 0.659 1.00 0.88 C ATOM 818 CG GLU A 51 1.333 12.353 -0.427 1.00 1.35 C ATOM 819 CD GLU A 51 -0.087 12.860 -0.638 1.00 1.46 C ATOM 820 OE1 GLU A 51 -0.924 12.237 -1.343 1.00 1.89 O ATOM 821 OE2 GLU A 51 -0.287 13.996 -0.131 1.00 1.94 O ATOM 0 H GLU A 51 1.791 8.968 1.767 1.00 0.70 H new ATOM 0 HA GLU A 51 -0.464 10.234 0.443 1.00 0.76 H new ATOM 0 HB2 GLU A 51 1.060 11.729 1.593 1.00 0.88 H new ATOM 0 HB3 GLU A 51 2.442 11.005 0.796 1.00 0.88 H new ATOM 0 HG2 GLU A 51 1.979 13.186 -0.152 1.00 1.35 H new ATOM 0 HG3 GLU A 51 1.717 11.947 -1.363 1.00 1.35 H new ATOM 828 N ASP A 52 0.346 9.809 -1.949 1.00 0.66 N ATOM 829 CA ASP A 52 0.431 9.126 -3.204 1.00 0.65 C ATOM 830 C ASP A 52 1.736 9.332 -3.891 1.00 0.60 C ATOM 831 O ASP A 52 2.471 8.385 -4.168 1.00 0.62 O ATOM 832 CB ASP A 52 -0.830 9.219 -4.079 1.00 0.81 C ATOM 833 CG ASP A 52 -2.129 8.846 -3.380 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.313 7.714 -2.858 1.00 1.44 O ATOM 835 OD2 ASP A 52 -3.002 9.745 -3.240 1.00 1.56 O ATOM 0 H ASP A 52 -0.235 10.647 -1.967 1.00 0.66 H new ATOM 0 HA ASP A 52 0.436 8.063 -2.962 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -0.918 10.238 -4.456 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -0.702 8.569 -4.945 1.00 0.81 H new ATOM 840 N GLY A 53 2.098 10.566 -4.286 1.00 0.68 N ATOM 841 CA GLY A 53 3.336 10.887 -4.928 1.00 0.73 C ATOM 842 C GLY A 53 4.427 11.155 -3.950 1.00 0.72 C ATOM 843 O GLY A 53 5.114 12.158 -4.140 1.00 0.97 O ATOM 0 H GLY A 53 1.498 11.380 -4.151 1.00 0.68 H new ATOM 0 HA2 GLY A 53 3.629 10.064 -5.579 1.00 0.73 H new ATOM 0 HA3 GLY A 53 3.197 11.762 -5.563 1.00 0.73 H new ATOM 847 N ARG A 54 4.698 10.193 -3.050 1.00 0.64 N ATOM 848 CA ARG A 54 5.923 10.148 -2.313 1.00 0.63 C ATOM 849 C ARG A 54 6.489 8.827 -2.703 1.00 0.59 C ATOM 850 O ARG A 54 5.795 7.860 -3.013 1.00 0.62 O ATOM 851 CB ARG A 54 5.731 10.265 -0.792 1.00 0.69 C ATOM 852 CG ARG A 54 5.173 11.614 -0.333 1.00 0.82 C ATOM 853 CD ARG A 54 6.213 12.734 -0.396 1.00 1.18 C ATOM 854 NE ARG A 54 5.471 13.826 0.297 1.00 1.50 N ATOM 855 CZ ARG A 54 5.470 14.010 1.649 1.00 2.00 C ATOM 856 NH1 ARG A 54 6.391 13.420 2.465 1.00 2.48 N ATOM 857 NH2 ARG A 54 4.494 14.699 2.309 1.00 2.49 N ATOM 0 H ARG A 54 4.055 9.432 -2.830 1.00 0.64 H new ATOM 0 HA ARG A 54 6.574 10.992 -2.543 1.00 0.63 H new ATOM 0 HB2 ARG A 54 5.058 9.474 -0.460 1.00 0.69 H new ATOM 0 HB3 ARG A 54 6.690 10.095 -0.302 1.00 0.69 H new ATOM 0 HG2 ARG A 54 4.319 11.881 -0.956 1.00 0.82 H new ATOM 0 HG3 ARG A 54 4.805 11.522 0.689 1.00 0.82 H new ATOM 0 HD2 ARG A 54 7.139 12.471 0.116 1.00 1.18 H new ATOM 0 HD3 ARG A 54 6.479 12.997 -1.420 1.00 1.18 H new ATOM 0 HE ARG A 54 4.931 14.475 -0.275 1.00 1.50 H new ATOM 0 HH11 ARG A 54 7.112 12.818 2.068 1.00 2.48 H new ATOM 0 HH12 ARG A 54 6.358 13.581 3.472 1.00 2.48 H new ATOM 0 HH21 ARG A 54 3.717 15.106 1.789 1.00 2.49 H new ATOM 0 HH22 ARG A 54 4.542 14.807 3.322 1.00 2.49 H new ATOM 871 N THR A 55 7.809 8.721 -2.464 1.00 0.63 N ATOM 872 CA THR A 55 8.454 7.447 -2.544 1.00 0.61 C ATOM 873 C THR A 55 8.425 6.797 -1.203 1.00 0.59 C ATOM 874 O THR A 55 8.222 7.375 -0.136 1.00 0.64 O ATOM 875 CB THR A 55 9.874 7.583 -3.007 1.00 0.68 C ATOM 876 OG1 THR A 55 10.783 8.339 -2.221 1.00 0.75 O ATOM 877 CG2 THR A 55 9.865 8.103 -4.455 1.00 0.76 C ATOM 0 H THR A 55 8.420 9.501 -2.220 1.00 0.63 H new ATOM 0 HA THR A 55 7.919 6.835 -3.270 1.00 0.61 H new ATOM 0 HB THR A 55 10.278 6.576 -2.905 1.00 0.68 H new ATOM 0 HG1 THR A 55 11.540 7.774 -1.962 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.890 8.209 -4.810 1.00 0.76 H new ATOM 0 HG22 THR A 55 9.331 7.397 -5.092 1.00 0.76 H new ATOM 0 HG23 THR A 55 9.367 9.072 -4.491 1.00 0.76 H new ATOM 885 N LEU A 56 8.697 5.480 -1.252 1.00 0.58 N ATOM 886 CA LEU A 56 9.000 4.590 -0.175 1.00 0.59 C ATOM 887 C LEU A 56 10.198 4.957 0.632 1.00 0.64 C ATOM 888 O LEU A 56 10.146 4.813 1.852 1.00 0.70 O ATOM 889 CB LEU A 56 9.160 3.129 -0.629 1.00 0.60 C ATOM 890 CG LEU A 56 7.818 2.485 -1.015 1.00 0.63 C ATOM 891 CD1 LEU A 56 8.188 1.204 -1.781 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.867 2.216 0.162 1.00 1.03 C ATOM 0 H LEU A 56 8.704 4.989 -2.146 1.00 0.58 H new ATOM 0 HA LEU A 56 8.123 4.692 0.464 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.838 3.088 -1.482 1.00 0.60 H new ATOM 0 HB3 LEU A 56 9.620 2.551 0.172 1.00 0.60 H new ATOM 0 HG LEU A 56 7.237 3.177 -1.624 1.00 0.63 H new ATOM 0 HD11 LEU A 56 7.278 0.689 -2.090 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.775 1.464 -2.662 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.774 0.550 -1.135 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.948 1.761 -0.209 1.00 1.03 H new ATOM 0 HD22 LEU A 56 7.346 1.540 0.870 1.00 1.03 H new ATOM 0 HD23 LEU A 56 6.631 3.156 0.661 1.00 1.03 H new ATOM 904 N SER A 57 11.252 5.537 0.031 1.00 0.68 N ATOM 905 CA SER A 57 12.434 5.936 0.731 1.00 0.75 C ATOM 906 C SER A 57 12.258 7.115 1.623 1.00 0.76 C ATOM 907 O SER A 57 12.992 7.296 2.594 1.00 0.84 O ATOM 908 CB SER A 57 13.521 6.320 -0.289 1.00 0.84 C ATOM 909 OG SER A 57 13.119 7.286 -1.248 1.00 1.19 O ATOM 0 H SER A 57 11.283 5.734 -0.969 1.00 0.68 H new ATOM 0 HA SER A 57 12.701 5.081 1.351 1.00 0.75 H new ATOM 0 HB2 SER A 57 14.388 6.702 0.250 1.00 0.84 H new ATOM 0 HB3 SER A 57 13.843 5.420 -0.813 1.00 0.84 H new ATOM 0 HG SER A 57 13.865 7.475 -1.855 1.00 1.19 H new ATOM 915 N ASP A 58 11.215 7.919 1.351 1.00 0.75 N ATOM 916 CA ASP A 58 10.752 9.062 2.075 1.00 0.78 C ATOM 917 C ASP A 58 10.161 8.611 3.365 1.00 0.77 C ATOM 918 O ASP A 58 10.268 9.282 4.391 1.00 0.86 O ATOM 919 CB ASP A 58 9.700 9.698 1.151 1.00 0.83 C ATOM 920 CG ASP A 58 9.568 11.198 1.374 1.00 1.23 C ATOM 921 OD1 ASP A 58 10.500 11.934 0.957 1.00 1.86 O ATOM 922 OD2 ASP A 58 8.530 11.639 1.936 1.00 1.90 O ATOM 0 H ASP A 58 10.633 7.746 0.531 1.00 0.75 H new ATOM 0 HA ASP A 58 11.537 9.776 2.325 1.00 0.78 H new ATOM 0 HB2 ASP A 58 9.970 9.510 0.112 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.735 9.221 1.321 1.00 0.83 H new ATOM 927 N TYR A 59 9.528 7.425 3.295 1.00 0.72 N ATOM 928 CA TYR A 59 8.940 6.737 4.402 1.00 0.73 C ATOM 929 C TYR A 59 9.835 5.695 4.981 1.00 0.76 C ATOM 930 O TYR A 59 9.533 4.881 5.851 1.00 0.89 O ATOM 931 CB TYR A 59 7.712 5.929 3.953 1.00 0.73 C ATOM 932 CG TYR A 59 6.610 6.823 3.501 1.00 0.67 C ATOM 933 CD1 TYR A 59 6.048 7.761 4.335 1.00 0.74 C ATOM 934 CD2 TYR A 59 6.060 6.689 2.248 1.00 0.67 C ATOM 935 CE1 TYR A 59 5.037 8.562 3.860 1.00 0.77 C ATOM 936 CE2 TYR A 59 5.151 7.581 1.729 1.00 0.70 C ATOM 937 CZ TYR A 59 4.577 8.509 2.566 1.00 0.74 C ATOM 938 OH TYR A 59 3.592 9.436 2.160 1.00 0.86 O ATOM 0 H TYR A 59 9.421 6.919 2.416 1.00 0.72 H new ATOM 0 HA TYR A 59 8.715 7.525 5.120 1.00 0.73 H new ATOM 0 HB2 TYR A 59 7.993 5.257 3.142 1.00 0.73 H new ATOM 0 HB3 TYR A 59 7.363 5.306 4.777 1.00 0.73 H new ATOM 0 HD1 TYR A 59 6.397 7.867 5.352 1.00 0.74 H new ATOM 0 HD2 TYR A 59 6.355 5.844 1.643 1.00 0.67 H new ATOM 0 HE1 TYR A 59 4.581 9.269 4.538 1.00 0.77 H new ATOM 0 HE2 TYR A 59 4.892 7.553 0.681 1.00 0.70 H new ATOM 0 HH TYR A 59 3.871 10.341 2.412 1.00 0.86 H new ATOM 948 N ASN A 60 11.106 5.859 4.570 1.00 0.74 N ATOM 949 CA ASN A 60 12.220 5.099 5.043 1.00 0.79 C ATOM 950 C ASN A 60 12.144 3.619 4.886 1.00 0.75 C ATOM 951 O ASN A 60 12.820 2.969 5.682 1.00 0.86 O ATOM 952 CB ASN A 60 12.621 5.500 6.473 1.00 0.95 C ATOM 953 CG ASN A 60 12.703 6.988 6.783 1.00 1.25 C ATOM 954 OD1 ASN A 60 12.117 7.383 7.791 1.00 1.84 O ATOM 955 ND2 ASN A 60 13.423 7.767 5.933 1.00 1.83 N ATOM 0 H ASN A 60 11.368 6.556 3.873 1.00 0.74 H new ATOM 0 HA ASN A 60 13.016 5.379 4.354 1.00 0.79 H new ATOM 0 HB2 ASN A 60 11.906 5.051 7.162 1.00 0.95 H new ATOM 0 HB3 ASN A 60 13.593 5.056 6.688 1.00 0.95 H new ATOM 0 HD21 ASN A 60 13.510 8.768 6.109 1.00 1.83 H new ATOM 0 HD22 ASN A 60 13.876 7.351 5.120 1.00 1.83 H new ATOM 962 N ILE A 61 11.375 3.082 3.922 1.00 0.67 N ATOM 963 CA ILE A 61 11.227 1.688 3.637 1.00 0.65 C ATOM 964 C ILE A 61 12.403 1.311 2.804 1.00 0.66 C ATOM 965 O ILE A 61 12.427 1.603 1.609 1.00 0.75 O ATOM 966 CB ILE A 61 9.881 1.451 3.016 1.00 0.63 C ATOM 967 CG1 ILE A 61 8.834 1.609 4.132 1.00 0.70 C ATOM 968 CG2 ILE A 61 9.756 0.075 2.343 1.00 0.72 C ATOM 969 CD1 ILE A 61 7.392 1.683 3.632 1.00 0.82 C ATOM 0 H ILE A 61 10.817 3.665 3.298 1.00 0.67 H new ATOM 0 HA ILE A 61 11.231 1.046 4.518 1.00 0.65 H new ATOM 0 HB ILE A 61 9.727 2.175 2.216 1.00 0.63 H new ATOM 0 HG12 ILE A 61 8.925 0.770 4.822 1.00 0.70 H new ATOM 0 HG13 ILE A 61 9.057 2.513 4.699 1.00 0.70 H new ATOM 0 HG21 ILE A 61 8.759 -0.031 1.915 1.00 0.72 H new ATOM 0 HG22 ILE A 61 10.502 -0.013 1.553 1.00 0.72 H new ATOM 0 HG23 ILE A 61 9.918 -0.708 3.083 1.00 0.72 H new ATOM 0 HD11 ILE A 61 6.718 1.794 4.481 1.00 0.82 H new ATOM 0 HD12 ILE A 61 7.281 2.539 2.966 1.00 0.82 H new ATOM 0 HD13 ILE A 61 7.147 0.769 3.091 1.00 0.82 H new ATOM 981 N GLN A 62 13.458 0.713 3.385 1.00 0.67 N ATOM 982 CA GLN A 62 14.717 0.360 2.808 1.00 0.70 C ATOM 983 C GLN A 62 14.727 -1.130 2.813 1.00 0.62 C ATOM 984 O GLN A 62 15.086 -1.765 1.823 1.00 0.64 O ATOM 985 CB GLN A 62 15.830 0.987 3.664 1.00 0.85 C ATOM 986 CG GLN A 62 17.201 0.842 3.002 1.00 1.27 C ATOM 987 CD GLN A 62 18.242 1.654 3.759 1.00 1.57 C ATOM 988 OE1 GLN A 62 19.234 1.171 4.303 1.00 2.08 O ATOM 989 NE2 GLN A 62 18.038 2.999 3.740 1.00 2.16 N ATOM 0 H GLN A 62 13.421 0.449 4.369 1.00 0.67 H new ATOM 0 HA GLN A 62 14.875 0.724 1.793 1.00 0.70 H new ATOM 0 HB2 GLN A 62 15.614 2.043 3.826 1.00 0.85 H new ATOM 0 HB3 GLN A 62 15.847 0.511 4.645 1.00 0.85 H new ATOM 0 HG2 GLN A 62 17.493 -0.208 2.982 1.00 1.27 H new ATOM 0 HG3 GLN A 62 17.150 1.179 1.967 1.00 1.27 H new ATOM 0 HE21 GLN A 62 17.210 3.383 3.284 1.00 2.16 H new ATOM 0 HE22 GLN A 62 18.713 3.623 4.181 1.00 2.16 H new ATOM 998 N LYS A 63 14.204 -1.752 3.885 1.00 0.64 N ATOM 999 CA LYS A 63 13.891 -3.145 3.964 1.00 0.62 C ATOM 1000 C LYS A 63 12.451 -3.485 3.794 1.00 0.59 C ATOM 1001 O LYS A 63 11.559 -2.640 3.830 1.00 0.66 O ATOM 1002 CB LYS A 63 14.396 -3.616 5.339 1.00 0.74 C ATOM 1003 CG LYS A 63 15.819 -3.260 5.774 1.00 0.89 C ATOM 1004 CD LYS A 63 16.900 -4.099 5.090 1.00 1.11 C ATOM 1005 CE LYS A 63 17.391 -5.379 5.768 1.00 1.47 C ATOM 1006 NZ LYS A 63 18.134 -6.197 4.784 1.00 2.12 N ATOM 0 H LYS A 63 13.987 -1.252 4.747 1.00 0.64 H new ATOM 0 HA LYS A 63 14.375 -3.652 3.129 1.00 0.62 H new ATOM 0 HB2 LYS A 63 13.714 -3.220 6.092 1.00 0.74 H new ATOM 0 HB3 LYS A 63 14.306 -4.702 5.367 1.00 0.74 H new ATOM 0 HG2 LYS A 63 16.001 -2.206 5.562 1.00 0.89 H new ATOM 0 HG3 LYS A 63 15.902 -3.387 6.853 1.00 0.89 H new ATOM 0 HD2 LYS A 63 16.527 -4.373 4.103 1.00 1.11 H new ATOM 0 HD3 LYS A 63 17.767 -3.456 4.937 1.00 1.11 H new ATOM 0 HE2 LYS A 63 18.033 -5.133 6.614 1.00 1.47 H new ATOM 0 HE3 LYS A 63 16.546 -5.943 6.163 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 18.470 -7.069 5.241 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 17.507 -6.441 3.991 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 18.948 -5.657 4.428 1.00 2.12 H new ATOM 1020 N GLU A 64 12.142 -4.790 3.693 1.00 0.57 N ATOM 1021 CA GLU A 64 10.868 -5.439 3.743 1.00 0.58 C ATOM 1022 C GLU A 64 9.947 -4.993 4.825 1.00 0.56 C ATOM 1023 O GLU A 64 10.071 -5.359 5.993 1.00 0.70 O ATOM 1024 CB GLU A 64 10.980 -6.972 3.792 1.00 0.72 C ATOM 1025 CG GLU A 64 11.819 -7.711 2.748 1.00 0.96 C ATOM 1026 CD GLU A 64 13.260 -7.802 3.229 1.00 1.18 C ATOM 1027 OE1 GLU A 64 14.019 -6.840 2.936 1.00 1.71 O ATOM 1028 OE2 GLU A 64 13.635 -8.788 3.918 1.00 1.69 O ATOM 0 H GLU A 64 12.885 -5.475 3.559 1.00 0.57 H new ATOM 0 HA GLU A 64 10.419 -5.122 2.802 1.00 0.58 H new ATOM 0 HB2 GLU A 64 11.376 -7.237 4.773 1.00 0.72 H new ATOM 0 HB3 GLU A 64 9.968 -7.373 3.738 1.00 0.72 H new ATOM 0 HG2 GLU A 64 11.416 -8.710 2.582 1.00 0.96 H new ATOM 0 HG3 GLU A 64 11.775 -7.187 1.793 1.00 0.96 H new ATOM 1035 N SER A 65 8.909 -4.174 4.583 1.00 0.51 N ATOM 1036 CA SER A 65 8.038 -3.643 5.585 1.00 0.51 C ATOM 1037 C SER A 65 6.583 -3.925 5.427 1.00 0.43 C ATOM 1038 O SER A 65 6.131 -4.174 4.311 1.00 0.50 O ATOM 1039 CB SER A 65 8.257 -2.121 5.642 1.00 0.65 C ATOM 1040 OG SER A 65 9.625 -1.747 5.731 1.00 1.04 O ATOM 0 H SER A 65 8.665 -3.867 3.642 1.00 0.51 H new ATOM 0 HA SER A 65 8.307 -4.157 6.508 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.822 -1.666 4.752 1.00 0.65 H new ATOM 0 HB3 SER A 65 7.722 -1.717 6.501 1.00 0.65 H new ATOM 0 HG SER A 65 10.102 -2.060 4.934 1.00 1.04 H new ATOM 1046 N THR A 66 5.753 -3.839 6.481 1.00 0.45 N ATOM 1047 CA THR A 66 4.370 -4.192 6.389 1.00 0.45 C ATOM 1048 C THR A 66 3.497 -2.989 6.286 1.00 0.43 C ATOM 1049 O THR A 66 3.483 -2.149 7.184 1.00 0.58 O ATOM 1050 CB THR A 66 3.995 -4.824 7.697 1.00 0.61 C ATOM 1051 OG1 THR A 66 4.778 -5.992 7.893 1.00 0.79 O ATOM 1052 CG2 THR A 66 2.544 -5.334 7.667 1.00 0.78 C ATOM 0 H THR A 66 6.043 -3.522 7.406 1.00 0.45 H new ATOM 0 HA THR A 66 4.238 -4.830 5.515 1.00 0.45 H new ATOM 0 HB THR A 66 4.141 -4.071 8.471 1.00 0.61 H new ATOM 0 HG1 THR A 66 4.538 -6.407 8.747 1.00 0.79 H new ATOM 0 HG21 THR A 66 2.298 -5.787 8.627 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.869 -4.500 7.476 1.00 0.78 H new ATOM 0 HG23 THR A 66 2.436 -6.077 6.877 1.00 0.78 H new ATOM 1060 N LEU A 67 2.659 -3.020 5.234 1.00 0.38 N ATOM 1061 CA LEU A 67 1.638 -2.106 4.824 1.00 0.38 C ATOM 1062 C LEU A 67 0.269 -2.646 5.055 1.00 0.37 C ATOM 1063 O LEU A 67 -0.007 -3.800 4.733 1.00 0.50 O ATOM 1064 CB LEU A 67 1.830 -1.667 3.363 1.00 0.46 C ATOM 1065 CG LEU A 67 2.644 -0.382 3.139 1.00 0.65 C ATOM 1066 CD1 LEU A 67 4.048 -0.413 3.766 1.00 1.40 C ATOM 1067 CD2 LEU A 67 2.766 0.054 1.668 1.00 1.31 C ATOM 0 H LEU A 67 2.710 -3.802 4.581 1.00 0.38 H new ATOM 0 HA LEU A 67 1.737 -1.221 5.453 1.00 0.38 H new ATOM 0 HB2 LEU A 67 2.317 -2.479 2.823 1.00 0.46 H new ATOM 0 HB3 LEU A 67 0.846 -1.531 2.914 1.00 0.46 H new ATOM 0 HG LEU A 67 2.043 0.362 3.662 1.00 0.65 H new ATOM 0 HD11 LEU A 67 4.558 0.529 3.564 1.00 1.40 H new ATOM 0 HD12 LEU A 67 3.962 -0.555 4.843 1.00 1.40 H new ATOM 0 HD13 LEU A 67 4.620 -1.235 3.336 1.00 1.40 H new ATOM 0 HD21 LEU A 67 3.356 0.968 1.607 1.00 1.31 H new ATOM 0 HD22 LEU A 67 3.256 -0.733 1.095 1.00 1.31 H new ATOM 0 HD23 LEU A 67 1.772 0.236 1.259 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.710 -1.816 5.461 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.029 -2.251 5.799 1.00 0.37 C ATOM 1081 C HIS A 68 -3.006 -1.658 4.843 1.00 0.35 C ATOM 1082 O HIS A 68 -3.140 -0.444 4.697 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.480 -1.783 7.193 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.810 -2.451 8.357 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -0.492 -2.338 8.750 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -2.325 -3.472 9.093 1.00 1.48 C ATOM 1087 CE1 HIS A 68 -0.295 -3.225 9.762 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -1.393 -3.912 10.012 1.00 1.51 N ATOM 0 H HIS A 68 -0.578 -0.809 5.557 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.001 -3.340 5.768 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.309 -0.709 7.267 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.555 -1.941 7.278 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -3.318 -3.879 8.976 1.00 1.48 H new ATOM 0 HE1 HIS A 68 0.638 -3.350 10.291 1.00 1.41 H new ATOM 0 HE2 HIS A 68 -1.526 -4.620 10.734 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.700 -2.527 4.087 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.619 -2.079 3.087 1.00 0.38 C ATOM 1098 C LEU A 69 -5.974 -1.857 3.666 1.00 0.41 C ATOM 1099 O LEU A 69 -6.627 -2.750 4.202 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.621 -2.917 1.796 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.646 -2.608 0.693 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.566 -1.184 0.115 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.674 -3.741 -0.346 1.00 1.14 C ATOM 0 H LEU A 69 -3.625 -3.541 4.168 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.253 -1.110 2.747 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.629 -2.835 1.352 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -4.756 -3.960 2.084 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.630 -2.590 1.162 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -6.327 -1.061 -0.655 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -5.734 -0.458 0.911 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.580 -1.023 -0.320 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -6.405 -3.507 -1.120 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -4.687 -3.845 -0.798 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -5.950 -4.676 0.142 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.525 -0.638 3.521 1.00 0.45 N ATOM 1116 CA VAL A 70 -7.834 -0.236 3.934 1.00 0.56 C ATOM 1117 C VAL A 70 -8.567 0.281 2.744 1.00 0.55 C ATOM 1118 O VAL A 70 -8.032 0.913 1.834 1.00 0.58 O ATOM 1119 CB VAL A 70 -7.635 0.898 4.895 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -8.946 1.562 5.349 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.079 0.401 6.239 1.00 0.97 C ATOM 0 H VAL A 70 -6.013 0.126 3.080 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.391 -1.059 4.381 1.00 0.56 H new ATOM 0 HB VAL A 70 -6.984 1.575 4.342 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -8.722 2.373 6.042 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -9.471 1.961 4.481 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -9.575 0.823 5.846 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -6.946 1.247 6.913 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -7.778 -0.309 6.681 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -6.118 -0.088 6.077 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.847 -0.101 2.590 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.624 0.223 1.434 1.00 0.84 C ATOM 1133 C LEU A 71 -11.734 1.172 1.726 1.00 0.85 C ATOM 1134 O LEU A 71 -12.514 0.944 2.649 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.050 -1.147 0.880 1.00 1.26 C ATOM 1136 CG LEU A 71 -9.974 -2.001 0.189 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -10.580 -3.317 -0.327 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -9.230 -1.230 -0.914 1.00 2.78 C ATOM 0 H LEU A 71 -10.354 -0.648 3.285 1.00 0.73 H new ATOM 0 HA LEU A 71 -10.066 0.783 0.683 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -11.463 -1.729 1.704 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -11.859 -0.985 0.168 1.00 1.26 H new ATOM 0 HG LEU A 71 -9.220 -2.250 0.935 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -9.804 -3.909 -0.813 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -10.995 -3.879 0.510 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -11.371 -3.097 -1.044 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -8.482 -1.878 -1.370 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -9.941 -0.906 -1.674 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -8.740 -0.358 -0.481 1.00 2.78 H new ATOM 1150 N ARG A 72 -11.830 2.292 0.987 1.00 0.92 N ATOM 1151 CA ARG A 72 -12.975 3.136 1.131 1.00 1.10 C ATOM 1152 C ARG A 72 -13.776 3.097 -0.124 1.00 1.35 C ATOM 1153 O ARG A 72 -13.433 2.347 -1.036 1.00 1.56 O ATOM 1154 CB ARG A 72 -12.481 4.536 1.532 1.00 1.34 C ATOM 1155 CG ARG A 72 -11.900 4.757 2.932 1.00 1.65 C ATOM 1156 CD ARG A 72 -12.938 4.479 4.020 1.00 1.99 C ATOM 1157 NE ARG A 72 -12.479 5.274 5.194 1.00 2.54 N ATOM 1158 CZ ARG A 72 -11.821 4.878 6.322 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -11.363 3.601 6.479 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -11.635 5.795 7.315 1.00 3.75 N ATOM 0 H ARG A 72 -11.137 2.607 0.308 1.00 0.92 H new ATOM 0 HA ARG A 72 -13.649 2.797 1.918 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -11.719 4.833 0.811 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -13.318 5.224 1.413 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -11.037 4.106 3.076 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -11.544 5.783 3.021 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -13.936 4.782 3.702 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -12.988 3.416 4.257 1.00 1.99 H new ATOM 0 HE ARG A 72 -12.690 6.271 5.147 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -11.509 2.912 5.741 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -10.875 3.336 7.334 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -11.984 6.747 7.202 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -11.147 5.529 8.170 1.00 3.75 H new ATOM 1174 N LEU A 73 -14.872 3.872 -0.208 1.00 1.54 N ATOM 1175 CA LEU A 73 -15.659 4.080 -1.383 1.00 1.93 C ATOM 1176 C LEU A 73 -15.040 5.177 -2.179 1.00 2.13 C ATOM 1177 O LEU A 73 -14.991 5.141 -3.407 1.00 2.57 O ATOM 1178 CB LEU A 73 -17.157 4.401 -1.241 1.00 2.23 C ATOM 1179 CG LEU A 73 -18.091 3.414 -0.520 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -19.511 3.974 -0.713 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -18.059 2.038 -1.205 1.00 3.14 C ATOM 0 H LEU A 73 -15.230 4.386 0.597 1.00 1.54 H new ATOM 0 HA LEU A 73 -15.650 3.096 -1.851 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -17.236 5.358 -0.725 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -17.554 4.547 -2.246 1.00 2.23 H new ATOM 0 HG LEU A 73 -17.795 3.303 0.523 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -20.231 3.318 -0.223 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -19.572 4.970 -0.275 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -19.738 4.031 -1.778 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -18.726 1.355 -0.680 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -18.385 2.139 -2.240 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -17.043 1.643 -1.181 1.00 3.14 H new ATOM 1193 N ARG A 74 -14.542 6.228 -1.503 1.00 2.32 N ATOM 1194 CA ARG A 74 -13.715 7.204 -2.142 1.00 2.55 C ATOM 1195 C ARG A 74 -12.682 7.817 -1.261 1.00 2.58 C ATOM 1196 O ARG A 74 -11.523 7.405 -1.265 1.00 3.08 O ATOM 1197 CB ARG A 74 -14.572 8.297 -2.804 1.00 3.29 C ATOM 1198 CG ARG A 74 -13.747 9.110 -3.804 1.00 4.01 C ATOM 1199 CD ARG A 74 -14.369 10.223 -4.650 1.00 4.67 C ATOM 1200 NE ARG A 74 -13.325 10.635 -5.630 1.00 5.36 N ATOM 1201 CZ ARG A 74 -12.352 11.588 -5.544 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -12.188 12.364 -4.434 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -11.490 11.763 -6.588 1.00 6.80 N ATOM 0 H ARG A 74 -14.712 6.402 -0.512 1.00 2.32 H new ATOM 0 HA ARG A 74 -13.162 6.654 -2.903 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -15.420 7.840 -3.313 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -14.978 8.959 -2.039 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -12.928 9.561 -3.243 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -13.303 8.397 -4.499 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -15.264 9.869 -5.161 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -14.670 11.064 -4.026 1.00 4.67 H new ATOM 0 HE ARG A 74 -13.340 10.120 -6.510 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -12.805 12.242 -3.631 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -11.449 13.066 -4.407 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -11.576 11.184 -7.423 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -10.760 12.473 -6.533 1.00 6.80 H new ATOM 1217 N GLY A 75 -13.093 8.622 -0.266 1.00 2.73 N ATOM 1218 CA GLY A 75 -12.204 9.411 0.530 1.00 3.22 C ATOM 1219 C GLY A 75 -12.471 9.307 1.992 1.00 3.16 C ATOM 1220 O GLY A 75 -11.794 9.907 2.825 1.00 3.57 O ATOM 0 H GLY A 75 -14.074 8.728 -0.007 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -11.178 9.100 0.332 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -12.285 10.455 0.226 1.00 3.22 H new ATOM 1224 N GLY A 76 -13.518 8.587 2.433 1.00 3.14 N ATOM 1225 CA GLY A 76 -13.803 8.337 3.812 1.00 3.37 C ATOM 1226 C GLY A 76 -15.247 7.866 3.890 1.00 3.48 C ATOM 1227 O GLY A 76 -15.570 6.674 4.139 1.00 3.87 O ATOM 1228 OXT GLY A 76 -16.170 8.677 3.608 1.00 3.70 O ATOM 0 H GLY A 76 -14.195 8.161 1.801 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -13.129 7.581 4.214 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -13.659 9.240 4.405 1.00 3.37 H new TER 1232 GLY A 76