USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=16 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 6 LYS NZ :NH3+ 152:sc= 0.664 (180deg=0) USER MOD Set 1.2: A 12 THR OG1 : rot 170:sc= 0.599 USER MOD Single : A 1 MET CE :methyl -165:sc= 0 (180deg=-0.267) USER MOD Single : A 1 MET N :NH3+ 156:sc= 1.32 (180deg=1.21) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -132:sc= 1.16 (180deg=-0.688!) USER MOD Single : A 14 THR OG1 : rot -80:sc= 0.356 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0804 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0.053) USER MOD Single : A 27 LYS NZ :NH3+ -148:sc= 1.25 (180deg=1.12) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.457 K(o=-0.46,f=-1) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.0288 K(o=-0.029,f=-0.7) USER MOD Single : A 41 GLN : amide:sc= 0.674 K(o=0.67,f=-4.7!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-0.93) USER MOD Single : A 55 THR OG1 : rot -63:sc= 1.19 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 30:sc= 0.579 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 62 GLN : amide:sc=-0.00314 X(o=-0.0031,f=-0.12) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 70:sc= 1.39 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.0376 X(o=-0.038,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.131 -6.906 -5.174 1.00 9.67 N ATOM 2 CA MET A 1 11.321 -7.298 -3.729 1.00 10.38 C ATOM 3 C MET A 1 9.979 -7.400 -2.974 1.00 9.62 C ATOM 4 O MET A 1 8.962 -6.778 -3.310 1.00 9.62 O ATOM 5 CB MET A 1 12.197 -6.220 -3.034 1.00 13.77 C ATOM 6 CG MET A 1 11.491 -4.818 -2.912 1.00 16.29 C ATOM 7 SD MET A 1 12.445 -3.697 -1.838 1.00 17.17 S ATOM 8 CE MET A 1 11.033 -2.581 -1.803 1.00 16.11 C ATOM 0 H1 MET A 1 12.001 -6.462 -5.530 1.00 9.67 H new ATOM 0 H2 MET A 1 10.919 -7.753 -5.739 1.00 9.67 H new ATOM 0 H3 MET A 1 10.342 -6.233 -5.250 1.00 9.67 H new ATOM 0 HA MET A 1 11.797 -8.278 -3.706 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.467 -6.570 -2.037 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.126 -6.103 -3.593 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.383 -4.374 -3.902 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.487 -4.947 -2.509 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.347 -1.608 -1.425 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.634 -2.467 -2.811 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.261 -2.991 -1.151 1.00 16.11 H new ATOM 20 N GLN A 2 9.944 -8.214 -1.919 1.00 9.27 N ATOM 21 CA GLN A 2 8.666 -8.652 -1.426 1.00 9.07 C ATOM 22 C GLN A 2 8.244 -7.831 -0.254 1.00 8.72 C ATOM 23 O GLN A 2 9.095 -7.569 0.610 1.00 8.22 O ATOM 24 CB GLN A 2 8.855 -10.094 -0.902 1.00 14.46 C ATOM 25 CG GLN A 2 7.525 -10.808 -0.484 1.00 17.01 C ATOM 26 CD GLN A 2 7.892 -12.245 -0.142 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.649 -12.587 0.762 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.280 -13.195 -0.913 1.00 19.49 N ATOM 0 H GLN A 2 10.758 -8.565 -1.415 1.00 9.27 H new ATOM 0 HA GLN A 2 7.925 -8.573 -2.222 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.345 -10.687 -1.674 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.526 -10.071 -0.044 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.070 -10.310 0.372 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.797 -10.776 -1.295 1.00 17.01 H new ATOM 0 HE21 GLN A 2 6.651 -12.914 -1.665 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.453 -14.185 -0.736 1.00 19.49 H new ATOM 37 N ILE A 3 6.943 -7.489 -0.107 1.00 5.87 N ATOM 38 CA ILE A 3 6.428 -6.867 1.157 1.00 5.07 C ATOM 39 C ILE A 3 5.157 -7.574 1.517 1.00 4.01 C ATOM 40 O ILE A 3 4.729 -8.528 0.892 1.00 4.61 O ATOM 41 CB ILE A 3 6.212 -5.326 1.005 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.195 -4.986 -0.158 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.552 -4.706 0.715 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.665 -3.619 -0.247 1.00 10.83 C ATOM 0 H ILE A 3 6.234 -7.626 -0.828 1.00 5.87 H new ATOM 0 HA ILE A 3 7.162 -6.980 1.955 1.00 5.07 H new ATOM 0 HB ILE A 3 5.784 -4.929 1.926 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.685 -5.214 -1.104 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.347 -5.665 -0.066 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.437 -3.628 0.603 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.235 -4.915 1.538 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.955 -5.126 -0.206 1.00 5.58 H new ATOM 0 HD11 ILE A 3 3.983 -3.548 -1.095 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.130 -3.376 0.671 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.488 -2.918 -0.383 1.00 10.83 H new ATOM 56 N PHE A 4 4.544 -7.199 2.660 1.00 4.55 N ATOM 57 CA PHE A 4 3.336 -7.733 3.192 1.00 4.68 C ATOM 58 C PHE A 4 2.337 -6.655 3.677 1.00 5.30 C ATOM 59 O PHE A 4 2.666 -5.803 4.500 1.00 5.58 O ATOM 60 CB PHE A 4 3.529 -8.622 4.507 1.00 4.83 C ATOM 61 CG PHE A 4 4.567 -9.656 4.248 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.167 -10.879 3.651 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.967 -9.485 4.465 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.070 -11.853 3.351 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.871 -10.454 4.111 1.00 10.61 C ATOM 66 CZ PHE A 4 6.485 -11.638 3.501 1.00 8.90 C ATOM 0 H PHE A 4 4.930 -6.464 3.252 1.00 4.55 H new ATOM 0 HA PHE A 4 2.974 -8.309 2.340 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.826 -7.993 5.346 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.587 -9.096 4.782 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.123 -11.041 3.429 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.323 -8.572 4.918 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.716 -12.808 2.992 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.919 -10.289 4.314 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.209 -12.361 3.156 1.00 8.90 H new ATOM 76 N VAL A 5 1.084 -6.747 3.171 1.00 4.44 N ATOM 77 CA VAL A 5 0.116 -5.761 3.484 1.00 3.87 C ATOM 78 C VAL A 5 -0.942 -6.414 4.322 1.00 4.93 C ATOM 79 O VAL A 5 -1.539 -7.400 3.913 1.00 6.84 O ATOM 80 CB VAL A 5 -0.609 -5.393 2.199 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.780 -4.400 2.427 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.431 -4.745 1.206 1.00 9.13 C ATOM 0 H VAL A 5 0.758 -7.494 2.558 1.00 4.44 H new ATOM 0 HA VAL A 5 0.594 -4.910 3.969 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.040 -6.307 1.790 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.258 -4.176 1.473 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.510 -4.847 3.102 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.396 -3.479 2.866 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.072 -4.474 0.278 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.860 -3.852 1.660 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.225 -5.460 0.993 1.00 9.13 H new ATOM 92 N LYS A 6 -1.388 -5.906 5.434 1.00 6.04 N ATOM 93 CA LYS A 6 -2.409 -6.401 6.256 1.00 6.12 C ATOM 94 C LYS A 6 -3.670 -5.651 6.052 1.00 6.57 C ATOM 95 O LYS A 6 -3.609 -4.434 5.878 1.00 5.76 O ATOM 96 CB LYS A 6 -1.953 -6.341 7.753 1.00 7.45 C ATOM 97 CG LYS A 6 -0.649 -7.117 8.101 1.00 11.12 C ATOM 98 CD LYS A 6 -0.814 -8.647 8.089 1.00 14.54 C ATOM 99 CE LYS A 6 0.083 -9.298 9.119 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.142 -10.764 9.215 1.00 20.55 N ATOM 0 H LYS A 6 -0.991 -5.045 5.810 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.604 -7.439 5.988 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.814 -5.295 8.028 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.760 -6.730 8.374 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.129 -6.839 7.389 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -0.305 -6.806 9.087 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.853 -8.906 8.291 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.576 -9.034 7.098 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.125 -9.108 8.862 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -0.094 -8.841 10.093 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.734 -11.230 9.528 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.900 -10.955 9.901 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.417 -11.135 8.283 1.00 20.55 H new ATOM 114 N THR A 7 -4.870 -6.286 6.048 1.00 7.41 N ATOM 115 CA THR A 7 -6.177 -5.609 5.967 1.00 7.48 C ATOM 116 C THR A 7 -6.846 -5.431 7.295 1.00 8.75 C ATOM 117 O THR A 7 -6.339 -5.952 8.278 1.00 8.58 O ATOM 118 CB THR A 7 -7.188 -6.241 5.052 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.660 -7.505 5.429 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.490 -6.311 3.684 1.00 9.17 C ATOM 0 H THR A 7 -4.951 -7.301 6.102 1.00 7.41 H new ATOM 0 HA THR A 7 -5.883 -4.647 5.546 1.00 7.48 H new ATOM 0 HB THR A 7 -8.094 -5.636 5.066 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.311 -7.822 4.768 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.163 -6.762 2.955 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.225 -5.305 3.359 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.587 -6.916 3.767 1.00 9.17 H new ATOM 128 N LEU A 8 -7.951 -4.649 7.412 1.00 9.84 N ATOM 129 CA LEU A 8 -8.636 -4.504 8.709 1.00 14.15 C ATOM 130 C LEU A 8 -8.979 -5.778 9.467 1.00 17.37 C ATOM 131 O LEU A 8 -8.790 -5.840 10.703 1.00 17.01 O ATOM 132 CB LEU A 8 -9.885 -3.511 8.562 1.00 16.63 C ATOM 133 CG LEU A 8 -10.654 -3.238 9.895 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.860 -2.411 10.927 1.00 19.31 C ATOM 135 CD2 LEU A 8 -11.896 -2.408 9.452 1.00 18.59 C ATOM 0 H LEU A 8 -8.372 -4.126 6.644 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.886 -4.065 9.367 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.533 -2.561 8.159 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.581 -3.928 7.834 1.00 16.63 H new ATOM 0 HG LEU A 8 -10.876 -4.183 10.390 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.466 -2.267 11.822 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -8.944 -2.940 11.190 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -9.608 -1.440 10.500 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -12.502 -2.166 10.325 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -11.566 -1.486 8.973 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -12.490 -2.990 8.748 1.00 18.59 H new ATOM 147 N THR A 9 -9.492 -6.859 8.735 1.00 18.33 N ATOM 148 CA THR A 9 -9.817 -8.189 9.230 1.00 19.24 C ATOM 149 C THR A 9 -8.638 -9.166 9.090 1.00 19.48 C ATOM 150 O THR A 9 -8.695 -10.358 9.414 1.00 23.14 O ATOM 151 CB THR A 9 -11.153 -8.694 8.467 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.882 -8.895 7.123 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.272 -7.645 8.530 1.00 19.70 C ATOM 0 H THR A 9 -9.683 -6.773 7.737 1.00 18.33 H new ATOM 0 HA THR A 9 -10.013 -8.149 10.302 1.00 19.24 H new ATOM 0 HB THR A 9 -11.468 -9.613 8.962 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.694 -9.202 6.668 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.152 -8.020 8.007 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.526 -7.446 9.571 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.934 -6.723 8.056 1.00 19.70 H new ATOM 161 N GLY A 10 -7.456 -8.617 8.774 1.00 19.43 N ATOM 162 CA GLY A 10 -6.156 -9.240 9.104 1.00 18.74 C ATOM 163 C GLY A 10 -5.547 -10.065 7.974 1.00 17.62 C ATOM 164 O GLY A 10 -4.508 -10.709 8.176 1.00 19.74 O ATOM 0 H GLY A 10 -7.369 -7.728 8.282 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.452 -8.456 9.385 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.285 -9.881 9.976 1.00 18.74 H new ATOM 168 N LYS A 11 -6.096 -10.126 6.790 1.00 13.56 N ATOM 169 CA LYS A 11 -5.576 -10.852 5.688 1.00 11.91 C ATOM 170 C LYS A 11 -4.191 -10.318 5.273 1.00 10.18 C ATOM 171 O LYS A 11 -4.023 -9.087 5.249 1.00 9.10 O ATOM 172 CB LYS A 11 -6.495 -10.779 4.354 1.00 13.43 C ATOM 173 CG LYS A 11 -5.966 -11.628 3.200 1.00 16.69 C ATOM 174 CD LYS A 11 -6.790 -11.557 1.887 1.00 17.92 C ATOM 175 CE LYS A 11 -6.314 -12.551 0.865 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.437 -12.684 -0.161 1.00 21.93 N ATOM 0 H LYS A 11 -6.965 -9.640 6.568 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.536 -11.881 6.047 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.505 -11.105 4.601 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.566 -9.741 4.028 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -4.943 -11.319 2.984 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.923 -12.667 3.526 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.841 -11.741 2.109 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -6.724 -10.551 1.472 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.393 -12.211 0.391 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.097 -13.513 1.330 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.627 -13.691 -0.339 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.298 -12.229 0.205 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.153 -12.223 -1.049 1.00 21.93 H new ATOM 190 N THR A 12 -3.239 -11.208 5.025 1.00 9.63 N ATOM 191 CA THR A 12 -1.851 -10.901 4.584 1.00 9.85 C ATOM 192 C THR A 12 -1.738 -10.957 3.093 1.00 11.66 C ATOM 193 O THR A 12 -1.678 -12.077 2.554 1.00 12.33 O ATOM 194 CB THR A 12 -0.775 -11.834 5.191 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.987 -11.957 6.614 1.00 10.91 O ATOM 196 CG2 THR A 12 0.606 -11.213 5.046 1.00 9.63 C ATOM 0 H THR A 12 -3.402 -12.210 5.125 1.00 9.63 H new ATOM 0 HA THR A 12 -1.658 -9.893 4.951 1.00 9.85 H new ATOM 0 HB THR A 12 -0.843 -12.792 4.676 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.413 -12.667 6.970 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.352 -11.880 5.477 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.826 -11.057 3.990 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.631 -10.256 5.567 1.00 9.63 H new ATOM 204 N ILE A 13 -1.787 -9.811 2.414 1.00 10.42 N ATOM 205 CA ILE A 13 -1.732 -9.832 0.956 1.00 11.84 C ATOM 206 C ILE A 13 -0.276 -9.662 0.597 1.00 10.55 C ATOM 207 O ILE A 13 0.305 -8.634 0.858 1.00 11.92 O ATOM 208 CB ILE A 13 -2.536 -8.721 0.446 1.00 14.86 C ATOM 209 CG1 ILE A 13 -4.049 -8.941 0.708 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.241 -8.583 -1.064 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.800 -7.659 0.521 1.00 16.46 C ATOM 0 H ILE A 13 -1.862 -8.885 2.835 1.00 10.42 H new ATOM 0 HA ILE A 13 -2.125 -10.754 0.527 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.270 -7.801 0.967 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.436 -9.700 0.028 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -4.199 -9.314 1.721 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.827 -7.761 -1.475 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.180 -8.382 -1.210 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.508 -9.509 -1.573 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.860 -7.828 0.708 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -4.423 -6.911 1.219 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.664 -7.303 -0.500 1.00 16.46 H new ATOM 223 N THR A 14 0.429 -10.707 0.063 1.00 9.39 N ATOM 224 CA THR A 14 1.894 -10.649 -0.163 1.00 9.63 C ATOM 225 C THR A 14 2.141 -10.102 -1.492 1.00 11.20 C ATOM 226 O THR A 14 1.720 -10.599 -2.545 1.00 11.63 O ATOM 227 CB THR A 14 2.572 -12.001 -0.072 1.00 10.38 C ATOM 228 OG1 THR A 14 2.462 -12.657 1.214 1.00 16.30 O ATOM 229 CG2 THR A 14 4.073 -11.977 -0.378 1.00 11.66 C ATOM 0 H THR A 14 0.002 -11.591 -0.215 1.00 9.39 H new ATOM 0 HA THR A 14 2.312 -10.022 0.625 1.00 9.63 H new ATOM 0 HB THR A 14 2.019 -12.552 -0.833 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.124 -12.281 1.831 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.478 -12.985 -0.290 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.232 -11.609 -1.392 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.578 -11.320 0.330 1.00 11.66 H new ATOM 237 N LEU A 15 2.914 -8.939 -1.565 1.00 8.29 N ATOM 238 CA LEU A 15 3.193 -8.207 -2.810 1.00 9.03 C ATOM 239 C LEU A 15 4.611 -8.341 -3.291 1.00 8.59 C ATOM 240 O LEU A 15 5.564 -8.465 -2.531 1.00 7.79 O ATOM 241 CB LEU A 15 2.923 -6.721 -2.657 1.00 11.08 C ATOM 242 CG LEU A 15 1.455 -6.332 -2.351 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.384 -4.828 -2.233 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.499 -6.759 -3.430 1.00 15.27 C ATOM 0 H LEU A 15 3.344 -8.513 -0.744 1.00 8.29 H new ATOM 0 HA LEU A 15 2.524 -8.663 -3.539 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.556 -6.336 -1.857 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.229 -6.219 -3.575 1.00 11.08 H new ATOM 0 HG LEU A 15 1.164 -6.839 -1.431 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.359 -4.528 -2.017 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.037 -4.495 -1.426 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.705 -4.374 -3.170 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.513 -6.459 -3.159 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.778 -6.286 -4.371 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.538 -7.842 -3.543 1.00 15.27 H new ATOM 256 N GLU A 16 4.871 -8.023 -4.586 1.00 11.04 N ATOM 257 CA GLU A 16 6.201 -7.871 -5.133 1.00 11.50 C ATOM 258 C GLU A 16 6.284 -6.540 -5.892 1.00 10.13 C ATOM 259 O GLU A 16 5.585 -6.272 -6.839 1.00 9.83 O ATOM 260 CB GLU A 16 6.476 -8.944 -6.166 1.00 17.22 C ATOM 261 CG GLU A 16 6.185 -10.353 -5.590 1.00 23.33 C ATOM 262 CD GLU A 16 6.115 -11.340 -6.791 1.00 26.99 C ATOM 263 OE1 GLU A 16 5.079 -11.534 -7.418 1.00 28.86 O ATOM 264 OE2 GLU A 16 7.184 -11.900 -7.122 1.00 28.90 O ATOM 0 H GLU A 16 4.133 -7.867 -5.273 1.00 11.04 H new ATOM 0 HA GLU A 16 6.909 -7.927 -4.306 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.859 -8.772 -7.048 1.00 17.22 H new ATOM 0 HB3 GLU A 16 7.516 -8.886 -6.489 1.00 17.22 H new ATOM 0 HG2 GLU A 16 6.967 -10.652 -4.892 1.00 23.33 H new ATOM 0 HG3 GLU A 16 5.246 -10.355 -5.036 1.00 23.33 H new ATOM 271 N VAL A 17 7.137 -5.676 -5.350 1.00 8.99 N ATOM 272 CA VAL A 17 7.160 -4.308 -5.588 1.00 8.85 C ATOM 273 C VAL A 17 8.598 -3.919 -5.783 1.00 8.04 C ATOM 274 O VAL A 17 9.522 -4.737 -5.583 1.00 8.99 O ATOM 275 CB VAL A 17 6.561 -3.516 -4.354 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.032 -3.793 -4.152 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.315 -3.936 -3.103 1.00 10.54 C ATOM 0 H VAL A 17 7.862 -5.972 -4.696 1.00 8.99 H new ATOM 0 HA VAL A 17 6.559 -4.066 -6.465 1.00 8.85 H new ATOM 0 HB VAL A 17 6.675 -2.449 -4.548 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.670 -3.227 -3.294 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.486 -3.488 -5.045 1.00 12.05 H new ATOM 0 HG13 VAL A 17 4.875 -4.857 -3.977 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.917 -3.401 -2.241 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.197 -5.009 -2.950 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.373 -3.700 -3.219 1.00 10.54 H new ATOM 287 N GLU A 18 8.856 -2.631 -6.236 1.00 7.29 N ATOM 288 CA GLU A 18 10.190 -2.078 -6.394 1.00 7.08 C ATOM 289 C GLU A 18 10.416 -0.859 -5.487 1.00 6.45 C ATOM 290 O GLU A 18 9.453 -0.121 -5.212 1.00 5.28 O ATOM 291 CB GLU A 18 10.450 -1.853 -7.883 1.00 10.28 C ATOM 292 CG GLU A 18 10.614 -3.129 -8.714 1.00 12.65 C ATOM 293 CD GLU A 18 10.616 -2.875 -10.158 1.00 14.15 C ATOM 294 OE1 GLU A 18 11.644 -2.289 -10.578 1.00 14.33 O ATOM 295 OE2 GLU A 18 9.697 -3.287 -10.938 1.00 18.17 O ATOM 0 H GLU A 18 8.116 -1.978 -6.492 1.00 7.29 H new ATOM 0 HA GLU A 18 10.946 -2.783 -6.048 1.00 7.08 H new ATOM 0 HB2 GLU A 18 9.625 -1.272 -8.296 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.351 -1.249 -7.991 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.546 -3.620 -8.436 1.00 12.65 H new ATOM 0 HG3 GLU A 18 9.806 -3.819 -8.473 1.00 12.65 H new ATOM 302 N PRO A 19 11.652 -0.498 -5.153 1.00 7.24 N ATOM 303 CA PRO A 19 11.931 0.736 -4.368 1.00 7.07 C ATOM 304 C PRO A 19 11.557 2.005 -5.142 1.00 6.65 C ATOM 305 O PRO A 19 11.182 2.925 -4.453 1.00 6.37 O ATOM 306 CB PRO A 19 13.412 0.698 -4.119 1.00 7.61 C ATOM 307 CG PRO A 19 13.696 -0.826 -4.085 1.00 8.16 C ATOM 308 CD PRO A 19 12.710 -1.394 -5.105 1.00 7.49 C ATOM 0 HA PRO A 19 11.344 0.764 -3.450 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.971 1.199 -4.909 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.680 1.184 -3.181 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.728 -1.048 -4.357 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.531 -1.243 -3.092 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.178 -1.498 -6.084 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.369 -2.386 -4.808 1.00 7.49 H new ATOM 316 N SER A 20 11.464 2.041 -6.540 1.00 6.80 N ATOM 317 CA SER A 20 11.119 3.171 -7.380 1.00 6.28 C ATOM 318 C SER A 20 9.689 2.951 -7.877 1.00 8.45 C ATOM 319 O SER A 20 9.231 3.654 -8.799 1.00 7.26 O ATOM 320 CB SER A 20 12.145 3.319 -8.505 1.00 8.57 C ATOM 321 OG SER A 20 12.310 2.170 -9.309 1.00 11.13 O ATOM 0 H SER A 20 11.649 1.206 -7.096 1.00 6.80 H new ATOM 0 HA SER A 20 11.149 4.113 -6.832 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.847 4.152 -9.142 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.108 3.581 -8.067 1.00 8.57 H new ATOM 0 HG SER A 20 12.979 2.349 -10.002 1.00 11.13 H new ATOM 327 N ASP A 21 8.864 1.947 -7.329 1.00 7.50 N ATOM 328 CA ASP A 21 7.435 1.913 -7.518 1.00 7.70 C ATOM 329 C ASP A 21 6.822 2.988 -6.537 1.00 7.08 C ATOM 330 O ASP A 21 7.311 3.256 -5.410 1.00 8.11 O ATOM 331 CB ASP A 21 6.700 0.618 -7.135 1.00 11.00 C ATOM 332 CG ASP A 21 6.933 -0.456 -8.185 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.573 -0.161 -9.228 1.00 14.36 O ATOM 334 OD2 ASP A 21 6.409 -1.604 -8.040 1.00 18.03 O ATOM 0 H ASP A 21 9.221 1.178 -6.763 1.00 7.50 H new ATOM 0 HA ASP A 21 7.301 2.061 -8.590 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.050 0.268 -6.164 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.632 0.814 -7.037 1.00 11.00 H new ATOM 339 N THR A 22 5.821 3.724 -7.022 1.00 5.37 N ATOM 340 CA THR A 22 5.018 4.578 -6.142 1.00 6.01 C ATOM 341 C THR A 22 3.945 3.896 -5.305 1.00 8.01 C ATOM 342 O THR A 22 3.616 2.720 -5.508 1.00 8.11 O ATOM 343 CB THR A 22 4.277 5.680 -6.915 1.00 8.92 C ATOM 344 OG1 THR A 22 3.343 5.137 -7.815 1.00 10.22 O ATOM 345 CG2 THR A 22 5.226 6.531 -7.845 1.00 9.65 C ATOM 0 H THR A 22 5.549 3.748 -8.005 1.00 5.37 H new ATOM 0 HA THR A 22 5.791 4.957 -5.473 1.00 6.01 H new ATOM 0 HB THR A 22 3.825 6.288 -6.132 1.00 8.92 H new ATOM 0 HG1 THR A 22 2.887 5.862 -8.290 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.642 7.292 -8.363 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.993 7.013 -7.239 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.700 5.877 -8.577 1.00 9.65 H new ATOM 353 N ILE A 23 3.257 4.627 -4.413 1.00 8.32 N ATOM 354 CA ILE A 23 2.096 4.183 -3.656 1.00 9.92 C ATOM 355 C ILE A 23 1.020 3.790 -4.622 1.00 10.01 C ATOM 356 O ILE A 23 0.480 2.706 -4.541 1.00 8.71 O ATOM 357 CB ILE A 23 1.632 5.214 -2.595 1.00 10.78 C ATOM 358 CG1 ILE A 23 2.831 5.788 -1.824 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.524 4.562 -1.772 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.610 4.634 -1.146 1.00 12.30 C ATOM 0 H ILE A 23 3.515 5.590 -4.196 1.00 8.32 H new ATOM 0 HA ILE A 23 2.367 3.310 -3.063 1.00 9.92 H new ATOM 0 HB ILE A 23 1.192 6.107 -3.038 1.00 10.78 H new ATOM 0 HG12 ILE A 23 3.486 6.333 -2.503 1.00 11.38 H new ATOM 0 HG13 ILE A 23 2.487 6.499 -1.073 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.174 5.262 -1.014 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.304 4.292 -2.427 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.910 3.666 -1.287 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.460 5.041 -0.599 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.952 4.108 -0.454 1.00 12.30 H new ATOM 0 HD13 ILE A 23 3.967 3.940 -1.907 1.00 12.30 H new ATOM 372 N GLU A 24 0.760 4.627 -5.588 1.00 9.54 N ATOM 373 CA GLU A 24 -0.248 4.468 -6.585 1.00 11.81 C ATOM 374 C GLU A 24 -0.099 3.226 -7.454 1.00 11.14 C ATOM 375 O GLU A 24 -1.114 2.639 -7.825 1.00 10.62 O ATOM 376 CB GLU A 24 -0.385 5.716 -7.522 1.00 19.24 C ATOM 377 CG GLU A 24 -1.388 5.623 -8.655 1.00 27.76 C ATOM 378 CD GLU A 24 -1.528 6.929 -9.447 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.521 7.518 -9.801 1.00 36.51 O ATOM 380 OE2 GLU A 24 -2.684 7.361 -9.744 1.00 34.80 O ATOM 0 H GLU A 24 1.285 5.494 -5.702 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.154 4.351 -5.991 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.650 6.574 -6.905 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.594 5.924 -7.953 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.087 4.825 -9.333 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.361 5.346 -8.249 1.00 27.76 H new ATOM 387 N ASN A 25 1.123 2.843 -7.767 1.00 9.43 N ATOM 388 CA ASN A 25 1.506 1.629 -8.454 1.00 10.96 C ATOM 389 C ASN A 25 1.227 0.442 -7.542 1.00 9.68 C ATOM 390 O ASN A 25 0.655 -0.545 -8.064 1.00 9.33 O ATOM 391 CB ASN A 25 3.010 1.626 -8.749 1.00 16.78 C ATOM 392 CG ASN A 25 3.212 0.715 -9.942 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.465 -0.217 -10.327 1.00 25.66 O ATOM 394 ND2 ASN A 25 4.240 1.126 -10.776 1.00 24.70 N ATOM 0 H ASN A 25 1.933 3.416 -7.529 1.00 9.43 H new ATOM 0 HA ASN A 25 0.943 1.568 -9.385 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.365 2.634 -8.966 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.574 1.268 -7.888 1.00 16.78 H new ATOM 0 HD21 ASN A 25 4.376 0.673 -11.680 1.00 24.70 H new ATOM 0 HD22 ASN A 25 4.861 1.882 -10.486 1.00 24.70 H new ATOM 401 N VAL A 26 1.461 0.575 -6.239 1.00 6.52 N ATOM 402 CA VAL A 26 1.187 -0.476 -5.302 1.00 5.53 C ATOM 403 C VAL A 26 -0.349 -0.736 -5.137 1.00 4.42 C ATOM 404 O VAL A 26 -0.837 -1.884 -5.036 1.00 3.40 O ATOM 405 CB VAL A 26 1.820 -0.295 -3.865 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.329 -1.341 -2.847 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.332 -0.349 -4.065 1.00 8.12 C ATOM 0 H VAL A 26 1.846 1.420 -5.817 1.00 6.52 H new ATOM 0 HA VAL A 26 1.678 -1.336 -5.758 1.00 5.53 H new ATOM 0 HB VAL A 26 1.509 0.655 -3.431 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.802 -1.160 -1.882 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.247 -1.265 -2.741 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.590 -2.340 -3.197 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.831 -0.229 -3.103 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.607 -1.310 -4.499 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.639 0.454 -4.735 1.00 8.12 H new ATOM 417 N LYS A 27 -1.128 0.358 -5.114 1.00 2.64 N ATOM 418 CA LYS A 27 -2.582 0.296 -5.118 1.00 4.14 C ATOM 419 C LYS A 27 -3.112 -0.466 -6.323 1.00 5.58 C ATOM 420 O LYS A 27 -4.099 -1.240 -6.246 1.00 4.11 O ATOM 421 CB LYS A 27 -3.299 1.649 -5.176 1.00 3.97 C ATOM 422 CG LYS A 27 -2.862 2.560 -4.022 1.00 7.45 C ATOM 423 CD LYS A 27 -3.732 3.788 -3.804 1.00 9.02 C ATOM 424 CE LYS A 27 -3.411 4.308 -2.427 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.829 5.680 -2.299 1.00 15.47 N ATOM 0 H LYS A 27 -0.757 1.308 -5.092 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.792 -0.192 -4.166 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -3.086 2.136 -6.128 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.377 1.494 -5.132 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.850 1.975 -3.102 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.839 2.887 -4.205 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.528 4.546 -4.561 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.789 3.533 -3.885 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.911 3.697 -1.675 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.340 4.229 -2.242 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.185 6.180 -1.653 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.808 6.138 -3.232 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.796 5.714 -1.919 1.00 15.47 H new ATOM 439 N ALA A 28 -2.475 -0.352 -7.511 1.00 6.61 N ATOM 440 CA ALA A 28 -2.832 -1.161 -8.673 1.00 7.74 C ATOM 441 C ALA A 28 -2.556 -2.610 -8.435 1.00 9.17 C ATOM 442 O ALA A 28 -3.399 -3.444 -8.795 1.00 11.45 O ATOM 443 CB ALA A 28 -2.073 -0.765 -9.927 1.00 7.68 C ATOM 0 H ALA A 28 -1.708 0.300 -7.679 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.897 -0.983 -8.821 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.382 -1.402 -10.756 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.289 0.276 -10.169 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.003 -0.884 -9.757 1.00 7.68 H new ATOM 449 N LYS A 29 -1.442 -3.007 -7.818 1.00 8.96 N ATOM 450 CA LYS A 29 -1.221 -4.403 -7.409 1.00 7.90 C ATOM 451 C LYS A 29 -2.181 -4.960 -6.367 1.00 6.92 C ATOM 452 O LYS A 29 -2.675 -6.066 -6.549 1.00 6.87 O ATOM 453 CB LYS A 29 0.262 -4.580 -6.946 1.00 10.28 C ATOM 454 CG LYS A 29 1.333 -4.109 -7.889 1.00 14.94 C ATOM 455 CD LYS A 29 2.757 -4.536 -7.426 1.00 19.69 C ATOM 456 CE LYS A 29 3.856 -3.643 -7.997 1.00 22.63 C ATOM 457 NZ LYS A 29 3.960 -3.815 -9.520 1.00 24.98 N ATOM 0 H LYS A 29 -0.671 -2.380 -7.587 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.433 -4.997 -8.298 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.387 -4.052 -6.001 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.430 -5.638 -6.744 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.141 -4.511 -8.884 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.290 -3.023 -7.971 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.803 -4.511 -6.337 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.939 -5.567 -7.729 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.645 -2.601 -7.757 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.810 -3.890 -7.532 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.713 -3.199 -9.888 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.183 -4.806 -9.743 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.054 -3.556 -9.961 1.00 24.98 H new ATOM 471 N ILE A 30 -2.616 -4.192 -5.365 1.00 4.57 N ATOM 472 CA ILE A 30 -3.746 -4.540 -4.441 1.00 5.58 C ATOM 473 C ILE A 30 -5.043 -4.734 -5.198 1.00 7.26 C ATOM 474 O ILE A 30 -5.866 -5.608 -4.953 1.00 9.46 O ATOM 475 CB ILE A 30 -3.861 -3.492 -3.391 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.594 -3.445 -2.552 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.167 -3.669 -2.541 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.458 -4.592 -1.514 1.00 2.00 C ATOM 0 H ILE A 30 -2.196 -3.287 -5.152 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.533 -5.493 -3.957 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.957 -2.518 -3.872 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -1.732 -3.473 -3.219 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -2.559 -2.491 -2.025 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.217 -2.886 -1.784 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.038 -3.600 -3.193 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.155 -4.644 -2.054 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.525 -4.476 -0.963 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -3.297 -4.555 -0.819 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.457 -5.552 -2.030 1.00 2.00 H new ATOM 490 N GLN A 31 -5.348 -3.797 -6.134 1.00 7.06 N ATOM 491 CA GLN A 31 -6.508 -3.940 -7.041 1.00 8.67 C ATOM 492 C GLN A 31 -6.511 -5.185 -7.943 1.00 10.90 C ATOM 493 O GLN A 31 -7.501 -5.828 -8.218 1.00 9.63 O ATOM 494 CB GLN A 31 -6.607 -2.681 -7.932 1.00 9.12 C ATOM 495 CG GLN A 31 -7.782 -2.710 -8.939 1.00 10.76 C ATOM 496 CD GLN A 31 -7.988 -1.376 -9.679 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.001 -0.637 -9.693 1.00 14.48 O ATOM 498 NE2 GLN A 31 -6.835 -0.924 -10.295 1.00 14.76 N ATOM 0 H GLN A 31 -4.809 -2.943 -6.276 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.368 -4.061 -6.382 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.712 -1.804 -7.293 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.674 -2.564 -8.483 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.604 -3.499 -9.670 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.699 -2.968 -8.409 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -5.997 -1.505 -10.298 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -6.823 -0.009 -10.746 1.00 14.76 H new ATOM 507 N ASP A 32 -5.336 -5.611 -8.383 1.00 10.93 N ATOM 508 CA ASP A 32 -5.116 -6.853 -9.100 1.00 14.01 C ATOM 509 C ASP A 32 -5.372 -8.059 -8.233 1.00 14.04 C ATOM 510 O ASP A 32 -6.051 -9.019 -8.622 1.00 13.39 O ATOM 511 CB ASP A 32 -3.695 -6.792 -9.695 1.00 18.01 C ATOM 512 CG ASP A 32 -3.516 -7.720 -10.903 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.421 -7.802 -11.721 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.466 -8.482 -10.942 1.00 26.29 O ATOM 0 H ASP A 32 -4.478 -5.078 -8.243 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.831 -6.967 -9.915 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.475 -5.767 -9.994 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.972 -7.062 -8.925 1.00 18.01 H new ATOM 519 N LYS A 33 -4.800 -8.088 -6.963 1.00 14.22 N ATOM 520 CA LYS A 33 -5.010 -9.121 -6.003 1.00 14.00 C ATOM 521 C LYS A 33 -6.478 -9.232 -5.555 1.00 12.37 C ATOM 522 O LYS A 33 -7.146 -10.257 -5.695 1.00 12.17 O ATOM 523 CB LYS A 33 -4.224 -8.848 -4.696 1.00 18.62 C ATOM 524 CG LYS A 33 -2.731 -8.960 -4.862 1.00 24.00 C ATOM 525 CD LYS A 33 -2.273 -10.448 -4.943 1.00 27.61 C ATOM 526 CE LYS A 33 -0.809 -10.551 -5.425 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.416 -11.954 -5.588 1.00 30.06 N ATOM 0 H LYS A 33 -4.177 -7.353 -6.627 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.682 -10.029 -6.509 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.468 -7.849 -4.336 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.551 -9.552 -3.930 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.424 -8.435 -5.766 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.233 -8.471 -4.025 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.371 -10.916 -3.964 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.924 -10.996 -5.625 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.694 -10.023 -6.372 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.149 -10.064 -4.707 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.571 -12.003 -5.912 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.506 -12.448 -4.677 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.034 -12.408 -6.290 1.00 30.06 H new ATOM 541 N GLU A 34 -7.055 -8.142 -5.102 1.00 10.11 N ATOM 542 CA GLU A 34 -8.323 -8.199 -4.365 1.00 10.07 C ATOM 543 C GLU A 34 -9.426 -7.412 -4.988 1.00 9.32 C ATOM 544 O GLU A 34 -10.517 -7.440 -4.423 1.00 11.61 O ATOM 545 CB GLU A 34 -8.064 -7.561 -3.001 1.00 14.77 C ATOM 546 CG GLU A 34 -7.214 -8.394 -1.987 1.00 18.75 C ATOM 547 CD GLU A 34 -7.623 -9.799 -1.621 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.666 -9.987 -0.976 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.956 -10.755 -2.016 1.00 25.19 O ATOM 0 H GLU A 34 -6.678 -7.202 -5.224 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.635 -9.243 -4.336 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.563 -6.606 -3.161 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.027 -7.342 -2.539 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.200 -8.447 -2.383 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -7.165 -7.821 -1.061 1.00 18.75 H new ATOM 556 N GLY A 35 -9.288 -6.703 -6.109 1.00 7.22 N ATOM 557 CA GLY A 35 -10.368 -6.005 -6.765 1.00 6.29 C ATOM 558 C GLY A 35 -10.745 -4.646 -6.196 1.00 6.93 C ATOM 559 O GLY A 35 -11.730 -4.039 -6.610 1.00 7.41 O ATOM 0 H GLY A 35 -8.394 -6.603 -6.590 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.101 -5.873 -7.814 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.252 -6.643 -6.738 1.00 6.29 H new ATOM 563 N ILE A 36 -10.084 -4.111 -5.172 1.00 5.86 N ATOM 564 CA ILE A 36 -10.305 -2.803 -4.578 1.00 6.07 C ATOM 565 C ILE A 36 -9.629 -1.606 -5.418 1.00 6.36 C ATOM 566 O ILE A 36 -8.402 -1.597 -5.597 1.00 6.18 O ATOM 567 CB ILE A 36 -9.573 -2.732 -3.223 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.942 -3.937 -2.348 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.758 -1.363 -2.440 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.920 -4.330 -1.309 1.00 9.49 C ATOM 0 H ILE A 36 -9.330 -4.617 -4.707 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.388 -2.688 -4.525 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.510 -2.771 -3.459 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.883 -3.720 -1.842 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.120 -4.794 -2.998 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.208 -1.405 -1.500 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.377 -0.542 -3.047 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -10.816 -1.201 -2.235 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.283 -5.192 -0.749 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.981 -4.586 -1.801 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -8.756 -3.496 -0.626 1.00 9.49 H new ATOM 582 N PRO A 37 -10.401 -0.708 -6.011 1.00 8.65 N ATOM 583 CA PRO A 37 -9.934 0.594 -6.570 1.00 9.18 C ATOM 584 C PRO A 37 -8.863 1.377 -5.769 1.00 9.85 C ATOM 585 O PRO A 37 -9.088 1.591 -4.569 1.00 8.51 O ATOM 586 CB PRO A 37 -11.226 1.400 -6.555 1.00 11.42 C ATOM 587 CG PRO A 37 -12.275 0.403 -6.920 1.00 9.27 C ATOM 588 CD PRO A 37 -11.890 -0.887 -6.143 1.00 8.33 C ATOM 0 HA PRO A 37 -9.436 0.423 -7.524 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.413 1.836 -5.574 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.192 2.223 -7.269 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.268 0.753 -6.637 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.294 0.225 -7.995 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.386 -0.948 -5.174 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.150 -1.792 -6.692 1.00 8.33 H new ATOM 596 N PRO A 38 -7.830 2.026 -6.366 1.00 8.71 N ATOM 597 CA PRO A 38 -6.991 3.002 -5.701 1.00 9.08 C ATOM 598 C PRO A 38 -7.515 4.221 -4.906 1.00 9.28 C ATOM 599 O PRO A 38 -6.982 4.598 -3.853 1.00 6.50 O ATOM 600 CB PRO A 38 -6.049 3.488 -6.882 1.00 10.31 C ATOM 601 CG PRO A 38 -5.981 2.274 -7.805 1.00 10.81 C ATOM 602 CD PRO A 38 -7.407 1.705 -7.777 1.00 12.00 C ATOM 0 HA PRO A 38 -6.585 2.475 -4.838 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.462 4.358 -7.393 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.062 3.771 -6.517 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.684 2.557 -8.815 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.253 1.544 -7.451 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.052 2.179 -8.517 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.425 0.634 -7.977 1.00 12.00 H new ATOM 610 N ASP A 39 -8.714 4.782 -5.313 1.00 11.20 N ATOM 611 CA ASP A 39 -9.388 5.802 -4.508 1.00 14.96 C ATOM 612 C ASP A 39 -10.091 5.196 -3.248 1.00 13.99 C ATOM 613 O ASP A 39 -10.486 5.909 -2.368 1.00 13.75 O ATOM 614 CB ASP A 39 -10.394 6.606 -5.432 1.00 24.16 C ATOM 615 CG ASP A 39 -9.799 7.466 -6.519 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.189 8.515 -6.125 1.00 35.55 O ATOM 617 OD2 ASP A 39 -9.950 7.135 -7.699 1.00 34.22 O ATOM 0 H ASP A 39 -9.199 4.533 -6.175 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.642 6.493 -4.116 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.068 5.889 -5.900 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.003 7.245 -4.792 1.00 24.16 H new ATOM 622 N GLN A 40 -10.199 3.838 -3.107 1.00 11.60 N ATOM 623 CA GLN A 40 -10.763 3.305 -1.853 1.00 10.76 C ATOM 624 C GLN A 40 -9.640 2.871 -0.887 1.00 8.01 C ATOM 625 O GLN A 40 -9.949 2.381 0.194 1.00 8.96 O ATOM 626 CB GLN A 40 -11.588 2.089 -2.152 1.00 11.14 C ATOM 627 CG GLN A 40 -12.919 2.454 -2.762 1.00 14.85 C ATOM 628 CD GLN A 40 -13.804 1.236 -2.834 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.856 0.402 -1.898 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.532 1.016 -3.978 1.00 18.16 N ATOM 0 H GLN A 40 -9.921 3.145 -3.801 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.365 4.091 -1.397 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.042 1.437 -2.834 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.751 1.525 -1.234 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.401 3.229 -2.166 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.770 2.865 -3.760 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.495 1.689 -4.743 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.109 0.179 -4.062 1.00 18.16 H new ATOM 639 N GLN A 41 -8.311 2.967 -1.268 1.00 6.52 N ATOM 640 CA GLN A 41 -7.274 2.441 -0.506 1.00 3.87 C ATOM 641 C GLN A 41 -6.517 3.481 0.199 1.00 4.79 C ATOM 642 O GLN A 41 -6.077 4.431 -0.490 1.00 6.34 O ATOM 643 CB GLN A 41 -6.208 1.706 -1.407 1.00 4.20 C ATOM 644 CG GLN A 41 -6.749 0.348 -1.948 1.00 3.20 C ATOM 645 CD GLN A 41 -5.673 -0.170 -2.871 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.471 -0.223 -2.516 1.00 5.21 O ATOM 647 NE2 GLN A 41 -5.984 -0.534 -4.165 1.00 7.13 N ATOM 0 H GLN A 41 -8.004 3.426 -2.126 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.762 1.761 0.193 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.934 2.348 -2.244 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.301 1.532 -0.829 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -6.940 -0.352 -1.134 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.691 0.483 -2.479 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -6.952 -0.502 -4.485 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.246 -0.835 -4.801 1.00 7.13 H new ATOM 656 N ARG A 42 -6.362 3.414 1.557 1.00 5.73 N ATOM 657 CA ARG A 42 -5.393 4.169 2.283 1.00 6.97 C ATOM 658 C ARG A 42 -4.292 3.228 2.809 1.00 7.15 C ATOM 659 O ARG A 42 -4.528 2.388 3.664 1.00 7.33 O ATOM 660 CB ARG A 42 -5.924 5.057 3.414 1.00 13.23 C ATOM 661 CG ARG A 42 -4.848 5.778 4.171 1.00 21.27 C ATOM 662 CD ARG A 42 -5.489 6.667 5.196 1.00 26.14 C ATOM 663 NE ARG A 42 -5.674 8.031 4.518 1.00 32.26 N ATOM 664 CZ ARG A 42 -6.742 8.844 4.645 1.00 34.32 C ATOM 665 NH1 ARG A 42 -7.867 8.468 5.240 1.00 35.30 N ATOM 666 NH2 ARG A 42 -6.695 10.085 4.100 1.00 36.39 N ATOM 0 H ARG A 42 -6.935 2.813 2.150 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.998 4.881 1.558 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.614 5.789 2.995 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -6.495 4.442 4.109 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.183 5.063 4.655 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -4.238 6.369 3.488 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -6.446 6.260 5.521 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -4.862 6.754 6.083 1.00 26.14 H new ATOM 0 HE ARG A 42 -4.918 8.353 3.914 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -7.950 7.527 5.626 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.648 9.120 5.312 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -5.859 10.392 3.602 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -7.495 10.711 4.188 1.00 36.39 H new ATOM 680 N LEU A 43 -3.097 3.406 2.319 1.00 4.65 N ATOM 681 CA LEU A 43 -1.965 2.595 2.782 1.00 3.51 C ATOM 682 C LEU A 43 -1.162 3.327 3.815 1.00 5.56 C ATOM 683 O LEU A 43 -0.947 4.558 3.747 1.00 4.19 O ATOM 684 CB LEU A 43 -1.005 2.215 1.612 1.00 3.74 C ATOM 685 CG LEU A 43 -1.757 1.534 0.458 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.865 1.182 -0.820 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.607 0.321 0.830 1.00 6.41 C ATOM 0 H LEU A 43 -2.865 4.095 1.604 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.396 1.690 3.209 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.508 3.112 1.243 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.226 1.548 1.982 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.445 2.334 0.185 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.487 0.705 -1.578 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.435 2.097 -1.227 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -0.064 0.503 -0.529 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -3.089 -0.074 -0.065 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.971 -0.448 1.269 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.369 0.618 1.551 1.00 6.41 H new ATOM 699 N ILE A 44 -0.734 2.503 4.861 1.00 4.58 N ATOM 700 CA ILE A 44 -0.075 2.879 6.105 1.00 5.55 C ATOM 701 C ILE A 44 1.206 2.226 6.296 1.00 5.46 C ATOM 702 O ILE A 44 1.294 1.004 6.073 1.00 6.04 O ATOM 703 CB ILE A 44 -0.914 2.476 7.285 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.368 3.026 7.099 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.356 2.974 8.651 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.611 4.544 7.075 1.00 13.90 C ATOM 0 H ILE A 44 -0.871 1.494 4.810 1.00 4.58 H new ATOM 0 HA ILE A 44 0.066 3.958 6.035 1.00 5.55 H new ATOM 0 HB ILE A 44 -0.900 1.387 7.316 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.753 2.620 6.163 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.978 2.611 7.901 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.014 2.645 9.455 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.642 2.564 8.808 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.304 4.063 8.648 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.674 4.740 6.938 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.280 4.980 8.017 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.051 4.989 6.253 1.00 13.90 H new ATOM 718 N PHE A 45 2.325 2.964 6.688 1.00 6.75 N ATOM 719 CA PHE A 45 3.565 2.270 7.133 1.00 4.70 C ATOM 720 C PHE A 45 4.133 3.056 8.334 1.00 6.34 C ATOM 721 O PHE A 45 4.500 4.248 8.360 1.00 5.45 O ATOM 722 CB PHE A 45 4.569 2.133 5.938 1.00 5.51 C ATOM 723 CG PHE A 45 5.755 1.239 6.294 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.669 -0.198 6.463 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.996 1.881 6.482 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.836 -0.897 6.794 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.146 1.127 6.959 1.00 6.64 C ATOM 728 CZ PHE A 45 8.008 -0.244 7.042 1.00 6.84 C ATOM 0 H PHE A 45 2.373 3.983 6.698 1.00 6.75 H new ATOM 0 HA PHE A 45 3.363 1.250 7.459 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.050 1.721 5.073 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.931 3.121 5.652 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.730 -0.716 6.337 1.00 6.86 H new ATOM 0 HD2 PHE A 45 7.094 2.936 6.271 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.808 -1.975 6.854 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.067 1.619 7.236 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.872 -0.830 7.317 1.00 6.84 H new ATOM 738 N ALA A 46 4.229 2.311 9.402 1.00 6.53 N ATOM 739 CA ALA A 46 4.820 2.637 10.618 1.00 7.15 C ATOM 740 C ALA A 46 4.418 4.004 11.205 1.00 9.00 C ATOM 741 O ALA A 46 5.249 4.933 11.337 1.00 11.15 O ATOM 742 CB ALA A 46 6.285 2.418 10.571 1.00 8.99 C ATOM 0 H ALA A 46 3.846 1.366 9.415 1.00 6.53 H new ATOM 0 HA ALA A 46 4.402 1.939 11.344 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.723 2.680 11.534 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.489 1.370 10.353 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.721 3.043 9.792 1.00 8.99 H new ATOM 748 N GLY A 47 3.112 4.202 11.434 1.00 9.35 N ATOM 749 CA GLY A 47 2.626 5.466 11.967 1.00 11.68 C ATOM 750 C GLY A 47 2.444 6.602 11.023 1.00 11.14 C ATOM 751 O GLY A 47 2.020 7.703 11.376 1.00 13.93 O ATOM 0 H GLY A 47 2.387 3.507 11.258 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.667 5.277 12.450 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.318 5.787 12.746 1.00 11.68 H new ATOM 755 N LYS A 48 2.740 6.391 9.723 1.00 10.47 N ATOM 756 CA LYS A 48 2.656 7.385 8.628 1.00 8.82 C ATOM 757 C LYS A 48 1.820 6.901 7.455 1.00 7.68 C ATOM 758 O LYS A 48 2.078 5.853 6.846 1.00 6.47 O ATOM 759 CB LYS A 48 4.022 7.719 8.041 1.00 9.74 C ATOM 760 CG LYS A 48 4.080 8.923 7.031 1.00 14.14 C ATOM 761 CD LYS A 48 5.492 9.315 6.572 1.00 16.32 C ATOM 762 CE LYS A 48 6.377 9.884 7.670 1.00 20.04 C ATOM 763 NZ LYS A 48 7.740 10.051 7.179 1.00 23.92 N ATOM 0 H LYS A 48 3.059 5.481 9.391 1.00 10.47 H new ATOM 0 HA LYS A 48 2.201 8.256 9.100 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.704 7.932 8.864 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.401 6.831 7.535 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.485 8.671 6.153 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.611 9.790 7.495 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.979 8.437 6.148 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.409 10.051 5.772 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.983 10.843 8.005 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.372 9.218 8.533 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.337 10.440 7.937 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.117 9.129 6.881 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.740 10.703 6.369 1.00 23.92 H new ATOM 777 N GLN A 49 0.902 7.753 6.948 1.00 8.89 N ATOM 778 CA GLN A 49 0.039 7.498 5.796 1.00 7.18 C ATOM 779 C GLN A 49 0.822 7.707 4.495 1.00 8.23 C ATOM 780 O GLN A 49 1.559 8.712 4.416 1.00 9.70 O ATOM 781 CB GLN A 49 -1.247 8.410 5.878 1.00 11.67 C ATOM 782 CG GLN A 49 -2.073 8.228 7.210 1.00 15.82 C ATOM 783 CD GLN A 49 -3.341 9.112 7.171 1.00 20.21 C ATOM 784 OE1 GLN A 49 -3.409 10.086 6.470 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.285 8.802 8.100 1.00 20.67 N ATOM 0 H GLN A 49 0.743 8.675 7.355 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.296 6.461 5.806 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -0.947 9.454 5.787 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.893 8.189 5.028 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.353 7.182 7.334 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -1.458 8.498 8.069 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -4.182 7.963 8.671 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.096 9.408 8.225 1.00 20.67 H new ATOM 794 N LEU A 50 0.685 6.811 3.480 1.00 6.51 N ATOM 795 CA LEU A 50 1.589 6.829 2.355 1.00 7.41 C ATOM 796 C LEU A 50 0.745 7.494 1.260 1.00 8.27 C ATOM 797 O LEU A 50 -0.414 7.227 1.063 1.00 8.34 O ATOM 798 CB LEU A 50 1.924 5.394 1.952 1.00 7.13 C ATOM 799 CG LEU A 50 2.537 4.595 3.121 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.935 3.304 2.558 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.638 5.421 3.843 1.00 9.11 C ATOM 0 H LEU A 50 -0.036 6.090 3.440 1.00 6.51 H new ATOM 0 HA LEU A 50 2.532 7.340 2.550 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.020 4.894 1.606 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.622 5.406 1.115 1.00 7.13 H new ATOM 0 HG LEU A 50 1.838 4.395 3.933 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.379 2.688 3.340 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.059 2.799 2.151 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.664 3.463 1.763 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.054 4.835 4.663 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.430 5.668 3.136 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.204 6.340 4.238 1.00 9.11 H new ATOM 813 N GLU A 51 1.331 8.397 0.448 1.00 9.43 N ATOM 814 CA GLU A 51 0.537 9.272 -0.443 1.00 11.90 C ATOM 815 C GLU A 51 0.914 8.870 -1.916 1.00 11.49 C ATOM 816 O GLU A 51 2.074 8.706 -2.211 1.00 9.88 O ATOM 817 CB GLU A 51 0.715 10.764 -0.160 1.00 16.56 C ATOM 818 CG GLU A 51 0.317 11.211 1.269 1.00 26.06 C ATOM 819 CD GLU A 51 0.423 12.702 1.432 1.00 29.86 C ATOM 820 OE1 GLU A 51 1.605 13.166 1.686 1.00 33.44 O ATOM 821 OE2 GLU A 51 -0.613 13.436 1.304 1.00 32.13 O ATOM 0 H GLU A 51 2.339 8.540 0.389 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.527 9.118 -0.265 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.759 11.029 -0.330 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.122 11.328 -0.880 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.704 10.893 1.479 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.961 10.718 1.998 1.00 26.06 H new ATOM 828 N ASP A 52 -0.093 8.717 -2.790 1.00 12.71 N ATOM 829 CA ASP A 52 -0.115 8.240 -4.157 1.00 16.56 C ATOM 830 C ASP A 52 1.154 8.494 -4.999 1.00 15.83 C ATOM 831 O ASP A 52 1.623 7.623 -5.724 1.00 17.21 O ATOM 832 CB ASP A 52 -1.357 8.809 -4.903 1.00 21.05 C ATOM 833 CG ASP A 52 -2.668 8.303 -4.352 1.00 25.12 C ATOM 834 OD1 ASP A 52 -3.007 7.096 -4.400 1.00 25.82 O ATOM 835 OD2 ASP A 52 -3.408 9.156 -3.767 1.00 28.37 O ATOM 0 H ASP A 52 -1.038 8.964 -2.498 1.00 12.71 H new ATOM 0 HA ASP A 52 -0.164 7.156 -4.055 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.341 9.897 -4.843 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.289 8.547 -5.959 1.00 21.05 H new ATOM 840 N GLY A 53 1.663 9.674 -4.956 1.00 15.00 N ATOM 841 CA GLY A 53 2.833 10.159 -5.783 1.00 11.77 C ATOM 842 C GLY A 53 4.227 9.901 -5.276 1.00 11.10 C ATOM 843 O GLY A 53 5.228 10.246 -5.868 1.00 11.25 O ATOM 0 H GLY A 53 1.298 10.396 -4.335 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.751 9.707 -6.771 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.722 11.235 -5.915 1.00 11.77 H new ATOM 847 N ARG A 54 4.364 9.292 -4.087 1.00 8.53 N ATOM 848 CA ARG A 54 5.631 9.107 -3.413 1.00 9.05 C ATOM 849 C ARG A 54 6.094 7.654 -3.655 1.00 8.96 C ATOM 850 O ARG A 54 5.361 6.768 -4.177 1.00 11.60 O ATOM 851 CB ARG A 54 5.583 9.535 -1.938 1.00 7.97 C ATOM 852 CG ARG A 54 5.132 11.032 -1.822 1.00 9.62 C ATOM 853 CD ARG A 54 6.202 11.916 -2.423 1.00 12.20 C ATOM 854 NE ARG A 54 5.825 13.360 -2.064 1.00 18.23 N ATOM 855 CZ ARG A 54 5.805 14.473 -2.879 1.00 22.08 C ATOM 856 NH1 ARG A 54 6.298 14.446 -4.142 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.501 15.609 -2.316 1.00 23.38 N ATOM 0 H ARG A 54 3.572 8.912 -3.568 1.00 8.53 H new ATOM 0 HA ARG A 54 6.386 9.772 -3.833 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.892 8.896 -1.389 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.565 9.407 -1.483 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.185 11.181 -2.341 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.968 11.296 -0.777 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.184 11.661 -2.026 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.252 11.785 -3.504 1.00 12.20 H new ATOM 0 HE ARG A 54 5.553 13.518 -1.094 1.00 18.23 H new ATOM 0 HH11 ARG A 54 6.699 13.585 -4.515 1.00 25.50 H new ATOM 0 HH12 ARG A 54 6.268 15.286 -4.719 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.292 15.644 -1.318 1.00 23.38 H new ATOM 0 HH22 ARG A 54 5.472 16.463 -2.873 1.00 23.38 H new ATOM 871 N THR A 55 7.374 7.346 -3.487 1.00 9.05 N ATOM 872 CA THR A 55 7.946 5.993 -3.702 1.00 9.03 C ATOM 873 C THR A 55 8.098 5.295 -2.337 1.00 8.15 C ATOM 874 O THR A 55 7.974 5.898 -1.288 1.00 5.91 O ATOM 875 CB THR A 55 9.249 5.896 -4.500 1.00 11.15 C ATOM 876 OG1 THR A 55 10.388 6.504 -3.852 1.00 11.95 O ATOM 877 CG2 THR A 55 9.125 6.463 -5.857 1.00 11.71 C ATOM 0 H THR A 55 8.069 8.032 -3.192 1.00 9.05 H new ATOM 0 HA THR A 55 7.228 5.491 -4.350 1.00 9.03 H new ATOM 0 HB THR A 55 9.430 4.823 -4.562 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.231 7.466 -3.750 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.077 6.368 -6.379 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.354 5.924 -6.408 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.852 7.516 -5.788 1.00 11.71 H new ATOM 885 N LEU A 56 8.400 3.981 -2.318 1.00 6.91 N ATOM 886 CA LEU A 56 8.816 3.191 -1.229 1.00 8.29 C ATOM 887 C LEU A 56 10.120 3.623 -0.685 1.00 8.05 C ATOM 888 O LEU A 56 10.344 3.469 0.507 1.00 10.17 O ATOM 889 CB LEU A 56 8.874 1.748 -1.681 1.00 6.60 C ATOM 890 CG LEU A 56 7.508 0.997 -1.840 1.00 7.73 C ATOM 891 CD1 LEU A 56 6.654 1.447 -3.002 1.00 9.85 C ATOM 892 CD2 LEU A 56 7.758 -0.490 -2.022 1.00 8.64 C ATOM 0 H LEU A 56 8.340 3.426 -3.172 1.00 6.91 H new ATOM 0 HA LEU A 56 8.096 3.306 -0.419 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.393 1.714 -2.639 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.484 1.194 -0.968 1.00 6.60 H new ATOM 0 HG LEU A 56 6.962 1.231 -0.926 1.00 7.73 H new ATOM 0 HD11 LEU A 56 5.732 0.865 -3.023 1.00 9.85 H new ATOM 0 HD12 LEU A 56 6.414 2.504 -2.889 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.199 1.297 -3.934 1.00 9.85 H new ATOM 0 HD21 LEU A 56 6.805 -1.008 -2.132 1.00 8.64 H new ATOM 0 HD22 LEU A 56 8.364 -0.651 -2.914 1.00 8.64 H new ATOM 0 HD23 LEU A 56 8.284 -0.880 -1.151 1.00 8.64 H new ATOM 904 N SER A 57 11.043 4.096 -1.530 1.00 8.92 N ATOM 905 CA SER A 57 12.378 4.450 -1.108 1.00 9.00 C ATOM 906 C SER A 57 12.274 5.649 -0.220 1.00 9.44 C ATOM 907 O SER A 57 12.867 5.754 0.820 1.00 10.91 O ATOM 908 CB SER A 57 13.289 4.690 -2.306 1.00 10.32 C ATOM 909 OG SER A 57 14.567 5.054 -1.828 1.00 13.59 O ATOM 0 H SER A 57 10.872 4.240 -2.525 1.00 8.92 H new ATOM 0 HA SER A 57 12.833 3.630 -0.552 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.355 3.791 -2.918 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.882 5.478 -2.940 1.00 10.32 H new ATOM 0 HG SER A 57 15.167 5.211 -2.586 1.00 13.59 H new ATOM 915 N ASP A 58 11.396 6.569 -0.547 1.00 9.11 N ATOM 916 CA ASP A 58 11.052 7.777 0.246 1.00 7.91 C ATOM 917 C ASP A 58 10.667 7.496 1.616 1.00 9.12 C ATOM 918 O ASP A 58 11.109 8.150 2.570 1.00 8.61 O ATOM 919 CB ASP A 58 9.930 8.580 -0.458 1.00 8.41 C ATOM 920 CG ASP A 58 10.394 9.079 -1.841 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.527 9.596 -1.951 1.00 11.70 O ATOM 922 OD2 ASP A 58 9.635 8.902 -2.879 1.00 10.05 O ATOM 0 H ASP A 58 10.862 6.513 -1.414 1.00 9.11 H new ATOM 0 HA ASP A 58 11.967 8.367 0.299 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.045 7.953 -0.571 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.642 9.429 0.161 1.00 8.41 H new ATOM 927 N TYR A 59 9.898 6.451 1.791 1.00 7.97 N ATOM 928 CA TYR A 59 9.370 6.110 3.097 1.00 8.45 C ATOM 929 C TYR A 59 10.231 5.043 3.763 1.00 10.98 C ATOM 930 O TYR A 59 9.909 4.489 4.818 1.00 12.95 O ATOM 931 CB TYR A 59 7.853 5.623 2.998 1.00 7.94 C ATOM 932 CG TYR A 59 6.987 6.703 2.441 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.701 7.915 3.139 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.274 6.454 1.244 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.665 8.756 2.754 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.330 7.358 0.779 1.00 6.52 C ATOM 937 CZ TYR A 59 5.027 8.465 1.561 1.00 6.76 C ATOM 938 OH TYR A 59 3.999 9.290 1.105 1.00 7.63 O ATOM 0 H TYR A 59 9.620 5.815 1.043 1.00 7.97 H new ATOM 0 HA TYR A 59 9.395 7.010 3.712 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.791 4.738 2.365 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.493 5.335 3.986 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.308 8.186 3.991 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.467 5.550 0.686 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.370 9.600 3.359 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.841 7.204 -0.171 1.00 6.52 H new ATOM 0 HH TYR A 59 4.153 10.206 1.416 1.00 7.63 H new ATOM 948 N ASN A 60 11.370 4.673 3.190 1.00 12.38 N ATOM 949 CA ASN A 60 12.315 3.615 3.478 1.00 13.94 C ATOM 950 C ASN A 60 11.679 2.228 3.718 1.00 14.16 C ATOM 951 O ASN A 60 11.917 1.592 4.723 1.00 14.26 O ATOM 952 CB ASN A 60 13.305 3.981 4.655 1.00 19.23 C ATOM 953 CG ASN A 60 14.498 4.750 4.131 1.00 22.65 C ATOM 954 OD1 ASN A 60 15.233 4.257 3.268 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.865 5.924 4.718 1.00 24.09 N ATOM 0 H ASN A 60 11.697 5.201 2.381 1.00 12.38 H new ATOM 0 HA ASN A 60 12.891 3.530 2.557 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.783 4.576 5.404 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.642 3.070 5.150 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.734 6.382 4.443 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.270 6.345 5.432 1.00 24.09 H new ATOM 962 N ILE A 61 10.874 1.798 2.757 1.00 11.08 N ATOM 963 CA ILE A 61 10.119 0.479 2.803 1.00 11.78 C ATOM 964 C ILE A 61 10.907 -0.433 1.983 1.00 13.74 C ATOM 965 O ILE A 61 11.040 -0.293 0.763 1.00 14.60 O ATOM 966 CB ILE A 61 8.776 0.547 2.176 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.966 1.692 2.735 1.00 11.56 C ATOM 968 CG2 ILE A 61 7.947 -0.793 2.333 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.685 1.852 1.972 1.00 11.42 C ATOM 0 H ILE A 61 10.701 2.331 1.904 1.00 11.08 H new ATOM 0 HA ILE A 61 9.984 0.184 3.844 1.00 11.78 H new ATOM 0 HB ILE A 61 8.960 0.706 1.114 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.749 1.511 3.788 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.545 2.614 2.683 1.00 11.56 H new ATOM 0 HG21 ILE A 61 6.975 -0.678 1.853 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.489 -1.613 1.863 1.00 13.29 H new ATOM 0 HG23 ILE A 61 7.806 -1.011 3.391 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.114 2.682 2.389 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.908 2.055 0.925 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.100 0.935 2.047 1.00 11.42 H new ATOM 981 N GLN A 62 11.430 -1.510 2.678 1.00 13.97 N ATOM 982 CA GLN A 62 12.415 -2.417 2.105 1.00 15.52 C ATOM 983 C GLN A 62 11.901 -3.804 2.036 1.00 13.94 C ATOM 984 O GLN A 62 10.726 -4.066 2.336 1.00 12.15 O ATOM 985 CB GLN A 62 13.744 -2.448 2.941 1.00 19.53 C ATOM 986 CG GLN A 62 14.464 -1.090 3.151 1.00 26.38 C ATOM 987 CD GLN A 62 14.877 -0.491 1.798 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.429 -1.204 0.971 1.00 33.23 O ATOM 989 NE2 GLN A 62 14.434 0.783 1.516 1.00 32.71 N ATOM 0 H GLN A 62 11.163 -1.742 3.635 1.00 13.97 H new ATOM 0 HA GLN A 62 12.617 -2.037 1.104 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.520 -2.870 3.921 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.439 -3.130 2.451 1.00 19.53 H new ATOM 0 HG2 GLN A 62 13.805 -0.399 3.677 1.00 26.38 H new ATOM 0 HG3 GLN A 62 15.344 -1.230 3.778 1.00 26.38 H new ATOM 0 HE21 GLN A 62 13.979 1.337 2.242 1.00 32.71 H new ATOM 0 HE22 GLN A 62 14.561 1.172 0.582 1.00 32.71 H new ATOM 998 N LYS A 63 12.765 -4.836 1.658 1.00 11.73 N ATOM 999 CA LYS A 63 12.364 -6.258 1.626 1.00 11.97 C ATOM 1000 C LYS A 63 11.804 -6.688 2.957 1.00 10.41 C ATOM 1001 O LYS A 63 12.253 -6.508 4.097 1.00 9.59 O ATOM 1002 CB LYS A 63 13.578 -7.110 1.212 1.00 13.73 C ATOM 1003 CG LYS A 63 13.457 -8.640 1.325 1.00 16.98 C ATOM 1004 CD LYS A 63 14.804 -9.344 0.926 1.00 20.19 C ATOM 1005 CE LYS A 63 14.971 -10.786 1.308 1.00 23.42 C ATOM 1006 NZ LYS A 63 14.126 -11.702 0.524 1.00 25.97 N ATOM 0 H LYS A 63 13.733 -4.678 1.378 1.00 11.73 H new ATOM 0 HA LYS A 63 11.571 -6.400 0.892 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.818 -6.869 0.176 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.429 -6.796 1.817 1.00 13.73 H new ATOM 0 HG2 LYS A 63 13.189 -8.912 2.346 1.00 16.98 H new ATOM 0 HG3 LYS A 63 12.653 -8.993 0.679 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.916 -9.267 -0.155 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.623 -8.781 1.372 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.016 -11.069 1.180 1.00 23.42 H new ATOM 0 HE3 LYS A 63 14.736 -10.903 2.366 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 14.290 -12.680 0.838 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 13.125 -11.457 0.664 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 14.365 -11.617 -0.485 1.00 25.97 H new ATOM 1020 N GLU A 64 10.726 -7.478 2.923 1.00 10.04 N ATOM 1021 CA GLU A 64 9.942 -8.140 3.948 1.00 10.94 C ATOM 1022 C GLU A 64 9.192 -7.301 4.916 1.00 9.74 C ATOM 1023 O GLU A 64 8.696 -7.662 5.954 1.00 9.42 O ATOM 1024 CB GLU A 64 10.705 -9.332 4.616 1.00 18.31 C ATOM 1025 CG GLU A 64 10.999 -10.497 3.631 1.00 24.16 C ATOM 1026 CD GLU A 64 11.764 -11.552 4.313 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.914 -11.287 4.730 1.00 32.61 O ATOM 1028 OE2 GLU A 64 11.171 -12.685 4.421 1.00 31.72 O ATOM 0 H GLU A 64 10.325 -7.697 2.011 1.00 10.04 H new ATOM 0 HA GLU A 64 9.119 -8.549 3.362 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.646 -8.967 5.029 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.115 -9.710 5.451 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.064 -10.905 3.248 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.560 -10.126 2.773 1.00 24.16 H new ATOM 1035 N SER A 65 9.094 -6.025 4.615 1.00 6.85 N ATOM 1036 CA SER A 65 8.360 -5.009 5.362 1.00 6.90 C ATOM 1037 C SER A 65 6.854 -5.244 5.516 1.00 4.72 C ATOM 1038 O SER A 65 6.193 -5.653 4.546 1.00 3.91 O ATOM 1039 CB SER A 65 8.445 -3.662 4.650 1.00 7.28 C ATOM 1040 OG SER A 65 9.769 -3.049 4.608 1.00 10.56 O ATOM 0 H SER A 65 9.552 -5.637 3.790 1.00 6.85 H new ATOM 0 HA SER A 65 8.834 -5.046 6.343 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.092 -3.790 3.627 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.760 -2.970 5.139 1.00 7.28 H new ATOM 0 HG SER A 65 10.350 -3.566 4.011 1.00 10.56 H new ATOM 1046 N THR A 66 6.175 -4.867 6.601 1.00 4.48 N ATOM 1047 CA THR A 66 4.755 -5.078 6.852 1.00 3.80 C ATOM 1048 C THR A 66 4.102 -3.750 6.953 1.00 4.60 C ATOM 1049 O THR A 66 4.255 -2.937 7.849 1.00 5.33 O ATOM 1050 CB THR A 66 4.511 -5.746 8.177 1.00 2.85 C ATOM 1051 OG1 THR A 66 5.326 -6.926 8.326 1.00 2.15 O ATOM 1052 CG2 THR A 66 3.041 -6.157 8.392 1.00 3.40 C ATOM 0 H THR A 66 6.632 -4.378 7.371 1.00 4.48 H new ATOM 0 HA THR A 66 4.368 -5.698 6.043 1.00 3.80 H new ATOM 0 HB THR A 66 4.775 -4.997 8.923 1.00 2.85 H new ATOM 0 HG1 THR A 66 5.148 -7.339 9.197 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.935 -6.633 9.367 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.406 -5.272 8.349 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.741 -6.857 7.612 1.00 3.40 H new ATOM 1060 N LEU A 67 3.231 -3.574 5.949 1.00 4.17 N ATOM 1061 CA LEU A 67 2.329 -2.422 5.664 1.00 3.85 C ATOM 1062 C LEU A 67 0.902 -2.735 6.072 1.00 3.80 C ATOM 1063 O LEU A 67 0.421 -3.856 6.319 1.00 5.54 O ATOM 1064 CB LEU A 67 2.416 -2.082 4.191 1.00 7.18 C ATOM 1065 CG LEU A 67 3.680 -1.464 3.609 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.847 -2.481 3.535 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.487 -0.802 2.301 1.00 11.66 C ATOM 0 H LEU A 67 3.121 -4.299 5.240 1.00 4.17 H new ATOM 0 HA LEU A 67 2.647 -1.560 6.250 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.225 -3.001 3.638 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.595 -1.400 3.970 1.00 7.18 H new ATOM 0 HG LEU A 67 3.946 -0.677 4.314 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.727 -1.995 3.114 1.00 8.12 H new ATOM 0 HD12 LEU A 67 5.078 -2.844 4.537 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.558 -3.321 2.903 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.436 -0.389 1.959 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.125 -1.530 1.575 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.758 0.002 2.404 1.00 11.66 H new ATOM 1079 N HIS A 68 0.050 -1.727 6.160 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.324 -1.836 6.559 1.00 4.17 C ATOM 1081 C HIS A 68 -2.182 -1.073 5.550 1.00 5.32 C ATOM 1082 O HIS A 68 -1.806 0.021 5.050 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.626 -1.305 7.994 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.348 -2.323 9.044 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -2.409 -2.931 9.752 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.249 -3.059 9.324 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -1.895 -3.938 10.491 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.610 -4.109 10.214 1.00 16.30 N ATOM 0 H HIS A 68 0.321 -0.768 5.942 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.559 -2.900 6.580 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.024 -0.417 8.184 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.671 -1.001 8.054 1.00 5.57 H new ATOM 0 HD2 HIS A 68 0.742 -2.879 8.935 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -2.453 -4.522 11.208 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -0.001 -4.847 10.568 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.311 -1.669 5.131 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.364 -1.116 4.316 1.00 3.97 C ATOM 1098 C LEU A 69 -5.592 -0.942 5.180 1.00 5.07 C ATOM 1099 O LEU A 69 -6.078 -1.916 5.743 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.748 -2.112 3.195 1.00 6.08 C ATOM 1101 CG LEU A 69 -6.004 -1.842 2.241 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.911 -0.481 1.484 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.066 -3.049 1.278 1.00 9.96 C ATOM 0 H LEU A 69 -3.511 -2.636 5.386 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.023 -0.173 3.889 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.875 -2.217 2.550 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.912 -3.079 3.671 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.920 -1.754 2.825 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.791 -0.355 0.853 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.862 0.334 2.206 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -5.015 -0.470 0.863 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.907 -2.927 0.595 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.140 -3.106 0.706 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.195 -3.966 1.852 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.121 0.274 5.217 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.460 0.534 5.696 1.00 6.26 C ATOM 1117 C VAL A 70 -8.173 1.231 4.611 1.00 9.22 C ATOM 1118 O VAL A 70 -7.618 1.948 3.801 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.578 1.388 7.007 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -7.061 0.471 8.167 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.825 2.712 6.982 1.00 8.54 C ATOM 0 H VAL A 70 -5.624 1.110 4.911 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.884 -0.434 5.964 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.618 1.689 7.136 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.118 1.012 9.112 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.678 -0.426 8.224 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -6.026 0.188 7.973 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.967 3.229 7.931 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.763 2.524 6.827 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -7.206 3.332 6.170 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.487 0.916 4.388 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.298 1.368 3.312 1.00 16.06 C ATOM 1133 C LEU A 71 -10.818 2.808 3.531 1.00 18.09 C ATOM 1134 O LEU A 71 -11.281 3.174 4.585 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.452 0.472 2.943 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.034 -0.936 2.447 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.232 -1.755 1.980 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -10.109 -0.901 1.241 1.00 19.57 C ATOM 0 H LEU A 71 -9.999 0.299 5.019 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.611 1.344 2.466 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.102 0.360 3.811 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.040 0.959 2.165 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.537 -1.374 3.313 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -11.894 -2.734 1.641 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.932 -1.879 2.806 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.728 -1.238 1.158 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.856 -1.920 0.947 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.609 -0.398 0.413 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.198 -0.361 1.497 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.914 3.612 2.391 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.370 4.986 2.393 1.00 25.83 C ATOM 1152 C ARG A 72 -12.774 5.079 1.837 1.00 27.74 C ATOM 1153 O ARG A 72 -13.194 4.463 0.862 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.363 5.830 1.566 1.00 28.49 C ATOM 1155 CG ARG A 72 -10.518 7.373 1.656 1.00 31.79 C ATOM 1156 CD ARG A 72 -9.282 8.039 1.043 1.00 34.05 C ATOM 1157 NE ARG A 72 -9.464 9.517 1.308 1.00 35.08 N ATOM 1158 CZ ARG A 72 -8.722 10.428 0.652 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -7.577 10.051 0.081 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -8.948 11.704 0.735 1.00 35.02 N ATOM 0 H ARG A 72 -10.663 3.276 1.461 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.410 5.374 3.411 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.354 5.569 1.886 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.451 5.538 0.519 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -11.417 7.692 1.129 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -10.633 7.679 2.696 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -8.365 7.666 1.499 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -9.212 7.835 -0.025 1.00 34.05 H new ATOM 0 HE ARG A 72 -10.156 9.826 1.991 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -7.271 9.080 0.144 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -7.007 10.734 -0.419 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -9.713 12.050 1.315 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -8.361 12.360 0.221 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.637 5.932 2.449 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.048 6.213 2.006 1.00 30.76 C ATOM 1176 C LEU A 73 -14.925 7.559 1.286 1.00 32.18 C ATOM 1177 O LEU A 73 -14.009 8.334 1.485 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.009 6.097 3.207 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.191 4.739 3.847 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -17.110 4.802 5.052 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.752 3.661 2.856 1.00 29.11 C ATOM 0 H LEU A 73 -13.376 6.459 3.282 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.501 5.504 1.313 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -15.663 6.785 3.978 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -16.989 6.447 2.884 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.190 4.440 4.157 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -17.214 3.806 5.482 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -16.688 5.477 5.797 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.089 5.168 4.744 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -16.860 2.709 3.376 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.724 3.982 2.482 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -16.063 3.542 2.020 1.00 29.11 H new ATOM 1193 N ARG A 74 -15.927 7.856 0.410 1.00 33.82 N ATOM 1194 CA ARG A 74 -15.934 9.142 -0.173 1.00 35.33 C ATOM 1195 C ARG A 74 -16.296 10.286 0.816 1.00 36.22 C ATOM 1196 O ARG A 74 -16.726 10.085 1.965 1.00 36.70 O ATOM 1197 CB ARG A 74 -16.853 9.293 -1.345 1.00 36.91 C ATOM 1198 CG ARG A 74 -16.537 8.445 -2.601 1.00 38.62 C ATOM 1199 CD ARG A 74 -15.332 8.925 -3.412 1.00 39.75 C ATOM 1200 NE ARG A 74 -14.061 8.540 -2.729 1.00 41.13 N ATOM 1201 CZ ARG A 74 -12.857 9.075 -2.923 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -12.583 10.157 -3.600 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -11.819 8.490 -2.257 1.00 41.93 N ATOM 0 H ARG A 74 -16.683 7.230 0.131 1.00 33.82 H new ATOM 0 HA ARG A 74 -14.898 9.233 -0.500 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -17.863 9.048 -1.017 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -16.858 10.343 -1.638 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -16.362 7.414 -2.292 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -17.414 8.439 -3.248 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -15.362 8.491 -4.411 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -15.374 10.007 -3.533 1.00 39.75 H new ATOM 0 HE ARG A 74 -14.121 7.789 -2.042 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -13.334 10.684 -4.046 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -11.618 10.476 -3.683 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -11.990 7.688 -1.651 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -10.873 8.855 -2.366 1.00 41.93 H new ATOM 1217 N GLY A 75 -16.078 11.545 0.377 1.00 36.31 N ATOM 1218 CA GLY A 75 -16.413 12.736 1.219 1.00 36.07 C ATOM 1219 C GLY A 75 -15.337 13.128 2.176 1.00 36.16 C ATOM 1220 O GLY A 75 -15.506 14.065 2.975 1.00 36.26 O ATOM 0 H GLY A 75 -15.680 11.771 -0.535 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -16.628 13.581 0.565 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -17.324 12.527 1.779 1.00 36.07 H new ATOM 1224 N GLY A 76 -14.254 12.380 2.150 1.00 36.05 N ATOM 1225 CA GLY A 76 -13.172 12.398 3.145 1.00 36.19 C ATOM 1226 C GLY A 76 -11.864 11.919 2.541 1.00 36.20 C ATOM 1227 O GLY A 76 -11.123 12.693 1.919 1.00 0.00 O ATOM 1228 OXT GLY A 76 -11.508 10.751 2.768 1.00 0.00 O ATOM 0 H GLY A 76 -14.084 11.706 1.403 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -13.048 13.409 3.533 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -13.440 11.763 3.989 1.00 36.19 H new TER 1232 GLY A 76