USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 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 142:sc= 1.2 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 1.11 USER MOD Set 2.1: A 6 LYS NZ :NH3+ -115:sc= 1.58 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : rot 180:sc= 1.1 USER MOD Set 3.1: A 7 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 171:sc= -0.0106 (180deg=-0.238) USER MOD Single : A 1 MET N :NH3+ -176:sc= 2.41 (180deg=2.3) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 11 LYS NZ :NH3+ 174:sc= 1.2 (180deg=1.15) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0853 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.074) USER MOD Single : A 27 LYS NZ :NH3+ -158:sc= 0.577 (180deg=-0.258!) USER MOD Single : A 29 LYS NZ :NH3+ 173:sc= 1.34 (180deg=1.1) USER MOD Single : A 31 GLN : amide:sc= -0.159 X(o=-0.16,f=-0.26) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.129 X(o=-0.13,f=0) USER MOD Single : A 41 GLN : amide:sc= 0.349 K(o=0.35,f=-2.5) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0.697 K(o=0.7,f=-4.5!) USER MOD Single : A 59 TYR OH : rot 30:sc= 0 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 106:sc= 1.26 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc=0.000936 X(o=0.00094,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.447 -7.022 -5.077 1.00 9.67 N ATOM 2 CA MET A 1 11.396 -6.851 -3.633 1.00 10.38 C ATOM 3 C MET A 1 10.139 -7.397 -3.007 1.00 9.62 C ATOM 4 O MET A 1 9.004 -7.088 -3.429 1.00 9.62 O ATOM 5 CB MET A 1 11.658 -5.407 -3.222 1.00 13.77 C ATOM 6 CG MET A 1 11.614 -5.079 -1.716 1.00 16.29 C ATOM 7 SD MET A 1 11.972 -3.367 -1.252 1.00 17.17 S ATOM 8 CE MET A 1 10.357 -2.678 -1.698 1.00 16.11 C ATOM 0 H1 MET A 1 12.365 -6.687 -5.434 1.00 9.67 H new ATOM 0 H2 MET A 1 11.331 -8.028 -5.312 1.00 9.67 H new ATOM 0 H3 MET A 1 10.682 -6.473 -5.519 1.00 9.67 H new ATOM 0 HA MET A 1 12.209 -7.457 -3.235 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.640 -5.122 -3.600 1.00 13.77 H new ATOM 0 HB3 MET A 1 10.926 -4.775 -3.726 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.623 -5.334 -1.340 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.326 -5.727 -1.205 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.291 -1.648 -1.346 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.239 -2.700 -2.781 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.568 -3.271 -1.235 1.00 16.11 H new ATOM 20 N GLN A 2 10.259 -8.111 -1.910 1.00 9.27 N ATOM 21 CA GLN A 2 9.048 -8.577 -1.237 1.00 9.07 C ATOM 22 C GLN A 2 8.523 -7.674 -0.078 1.00 8.72 C ATOM 23 O GLN A 2 9.342 -7.233 0.755 1.00 8.22 O ATOM 24 CB GLN A 2 9.396 -10.035 -0.787 1.00 14.46 C ATOM 25 CG GLN A 2 8.238 -10.731 -0.034 1.00 17.01 C ATOM 26 CD GLN A 2 8.607 -12.037 0.566 1.00 20.10 C ATOM 27 OE1 GLN A 2 9.110 -12.094 1.690 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.550 -13.181 -0.112 1.00 19.49 N ATOM 0 H GLN A 2 11.141 -8.378 -1.472 1.00 9.27 H new ATOM 0 HA GLN A 2 8.197 -8.536 -1.916 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.658 -10.627 -1.664 1.00 14.46 H new ATOM 0 HB3 GLN A 2 10.276 -10.010 -0.144 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.881 -10.068 0.754 1.00 17.01 H new ATOM 0 HG3 GLN A 2 7.408 -10.881 -0.724 1.00 17.01 H new ATOM 0 HE21 GLN A 2 8.145 -13.200 -1.048 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.911 -14.039 0.304 1.00 19.49 H new ATOM 37 N ILE A 3 7.202 -7.520 0.067 1.00 5.87 N ATOM 38 CA ILE A 3 6.528 -6.911 1.204 1.00 5.07 C ATOM 39 C ILE A 3 5.312 -7.824 1.561 1.00 4.01 C ATOM 40 O ILE A 3 4.997 -8.752 0.902 1.00 4.61 O ATOM 41 CB ILE A 3 5.980 -5.486 0.930 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.056 -5.454 -0.307 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.173 -4.444 0.748 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.465 -4.144 -0.758 1.00 10.83 C ATOM 0 H ILE A 3 6.546 -7.836 -0.647 1.00 5.87 H new ATOM 0 HA ILE A 3 7.262 -6.818 2.005 1.00 5.07 H new ATOM 0 HB ILE A 3 5.388 -5.198 1.799 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.619 -5.864 -1.146 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.228 -6.136 -0.114 1.00 4.72 H new ATOM 0 HG21 ILE A 3 6.764 -3.452 0.557 1.00 5.58 H new ATOM 0 HG22 ILE A 3 7.776 -4.419 1.656 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.796 -4.748 -0.093 1.00 5.58 H new ATOM 0 HD11 ILE A 3 3.844 -4.309 -1.639 1.00 10.83 H new ATOM 0 HD12 ILE A 3 3.855 -3.725 0.043 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.267 -3.449 -1.005 1.00 10.83 H new ATOM 56 N PHE A 4 4.648 -7.420 2.631 1.00 4.55 N ATOM 57 CA PHE A 4 3.338 -7.934 3.005 1.00 4.68 C ATOM 58 C PHE A 4 2.438 -6.723 3.117 1.00 5.30 C ATOM 59 O PHE A 4 2.790 -5.619 3.449 1.00 5.58 O ATOM 60 CB PHE A 4 3.382 -8.778 4.338 1.00 4.83 C ATOM 61 CG PHE A 4 4.723 -9.541 4.329 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.884 -10.558 3.413 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.727 -9.170 5.208 1.00 8.34 C ATOM 64 CE1 PHE A 4 6.077 -11.274 3.328 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.949 -9.871 5.132 1.00 10.61 C ATOM 66 CZ PHE A 4 7.112 -10.863 4.114 1.00 8.90 C ATOM 0 H PHE A 4 5.008 -6.715 3.275 1.00 4.55 H new ATOM 0 HA PHE A 4 2.962 -8.633 2.258 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.311 -8.129 5.211 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.542 -9.471 4.387 1.00 4.83 H new ATOM 0 HD1 PHE A 4 4.070 -10.805 2.748 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.580 -8.375 5.924 1.00 8.34 H new ATOM 0 HE1 PHE A 4 6.177 -12.121 2.665 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.747 -9.663 5.829 1.00 10.61 H new ATOM 0 HZ PHE A 4 8.088 -11.301 3.963 1.00 8.90 H new ATOM 76 N VAL A 5 1.138 -6.966 2.919 1.00 4.44 N ATOM 77 CA VAL A 5 0.062 -6.064 3.182 1.00 3.87 C ATOM 78 C VAL A 5 -0.861 -6.689 4.219 1.00 4.93 C ATOM 79 O VAL A 5 -1.341 -7.856 4.100 1.00 6.84 O ATOM 80 CB VAL A 5 -0.774 -5.664 1.960 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.927 -4.737 2.324 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.184 -4.768 1.141 1.00 9.13 C ATOM 0 H VAL A 5 0.812 -7.858 2.548 1.00 4.44 H new ATOM 0 HA VAL A 5 0.530 -5.145 3.535 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.167 -6.557 1.473 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.488 -4.483 1.424 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.586 -5.237 3.033 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.533 -3.826 2.775 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.321 -4.426 0.238 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.478 -3.907 1.741 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.071 -5.339 0.866 1.00 9.13 H new ATOM 92 N LYS A 6 -1.192 -5.975 5.271 1.00 6.04 N ATOM 93 CA LYS A 6 -2.193 -6.351 6.270 1.00 6.12 C ATOM 94 C LYS A 6 -3.432 -5.490 6.272 1.00 6.57 C ATOM 95 O LYS A 6 -3.442 -4.241 6.405 1.00 5.76 O ATOM 96 CB LYS A 6 -1.571 -6.467 7.654 1.00 7.45 C ATOM 97 CG LYS A 6 -0.441 -7.506 7.665 1.00 11.12 C ATOM 98 CD LYS A 6 -0.888 -9.013 7.611 1.00 14.54 C ATOM 99 CE LYS A 6 -1.610 -9.548 8.857 1.00 18.84 C ATOM 100 NZ LYS A 6 -1.845 -10.993 9.019 1.00 20.55 N ATOM 0 H LYS A 6 -0.757 -5.074 5.472 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.549 -7.337 5.971 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.181 -5.497 7.964 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.336 -6.749 8.378 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.213 -7.311 6.815 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.154 -7.356 8.566 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.544 -9.146 6.751 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.005 -9.627 7.436 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -1.043 -9.214 9.726 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -2.582 -9.056 8.902 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -2.867 -11.182 9.002 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.385 -11.509 8.242 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -1.449 -11.309 9.927 1.00 20.55 H new ATOM 114 N THR A 7 -4.581 -6.166 6.041 1.00 7.41 N ATOM 115 CA THR A 7 -5.916 -5.609 6.001 1.00 7.48 C ATOM 116 C THR A 7 -6.549 -5.528 7.425 1.00 8.75 C ATOM 117 O THR A 7 -6.097 -6.198 8.346 1.00 8.58 O ATOM 118 CB THR A 7 -6.883 -6.376 5.085 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.558 -7.501 5.738 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.052 -6.858 3.855 1.00 9.17 C ATOM 0 H THR A 7 -4.580 -7.172 5.870 1.00 7.41 H new ATOM 0 HA THR A 7 -5.781 -4.610 5.587 1.00 7.48 H new ATOM 0 HB THR A 7 -7.693 -5.708 4.792 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.157 -7.940 5.098 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.698 -7.410 3.173 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.633 -5.995 3.338 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.244 -7.506 4.193 1.00 9.17 H new ATOM 128 N LEU A 8 -7.682 -4.732 7.554 1.00 9.84 N ATOM 129 CA LEU A 8 -8.389 -4.517 8.822 1.00 14.15 C ATOM 130 C LEU A 8 -8.974 -5.769 9.424 1.00 17.37 C ATOM 131 O LEU A 8 -8.961 -5.935 10.654 1.00 17.01 O ATOM 132 CB LEU A 8 -9.609 -3.543 8.585 1.00 16.63 C ATOM 133 CG LEU A 8 -10.013 -2.794 9.905 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.897 -1.851 10.367 1.00 19.31 C ATOM 135 CD2 LEU A 8 -11.357 -2.078 9.748 1.00 18.59 C ATOM 0 H LEU A 8 -8.103 -4.238 6.767 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.637 -4.118 9.503 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.350 -2.814 7.817 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.462 -4.110 8.212 1.00 16.63 H new ATOM 0 HG LEU A 8 -10.145 -3.537 10.691 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.204 -1.346 11.283 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -7.990 -2.425 10.556 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -8.702 -1.110 9.591 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -11.609 -1.569 10.678 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -11.288 -1.348 8.942 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -12.132 -2.807 9.512 1.00 18.59 H new ATOM 147 N THR A 9 -9.476 -6.743 8.637 1.00 18.33 N ATOM 148 CA THR A 9 -10.033 -7.987 9.070 1.00 19.24 C ATOM 149 C THR A 9 -8.934 -8.975 9.263 1.00 19.48 C ATOM 150 O THR A 9 -9.159 -10.137 9.618 1.00 23.14 O ATOM 151 CB THR A 9 -11.023 -8.637 8.139 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.543 -8.784 6.793 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.310 -7.765 8.047 1.00 19.70 C ATOM 0 H THR A 9 -9.492 -6.650 7.621 1.00 18.33 H new ATOM 0 HA THR A 9 -10.574 -7.729 9.981 1.00 19.24 H new ATOM 0 HB THR A 9 -11.206 -9.626 8.559 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.233 -9.213 6.245 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.023 -8.239 7.373 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.756 -7.669 9.037 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.053 -6.776 7.667 1.00 19.70 H new ATOM 161 N GLY A 10 -7.627 -8.601 9.164 1.00 19.43 N ATOM 162 CA GLY A 10 -6.521 -9.527 9.499 1.00 18.74 C ATOM 163 C GLY A 10 -5.899 -10.333 8.335 1.00 17.62 C ATOM 164 O GLY A 10 -4.923 -11.053 8.587 1.00 19.74 O ATOM 0 H GLY A 10 -7.323 -7.677 8.859 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.727 -8.949 9.972 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.886 -10.235 10.243 1.00 18.74 H new ATOM 168 N LYS A 11 -6.381 -10.297 7.076 1.00 13.56 N ATOM 169 CA LYS A 11 -5.804 -11.021 5.960 1.00 11.91 C ATOM 170 C LYS A 11 -4.354 -10.641 5.666 1.00 10.18 C ATOM 171 O LYS A 11 -4.040 -9.469 5.772 1.00 9.10 O ATOM 172 CB LYS A 11 -6.721 -10.938 4.731 1.00 13.43 C ATOM 173 CG LYS A 11 -6.238 -11.663 3.437 1.00 16.69 C ATOM 174 CD LYS A 11 -7.381 -11.851 2.466 1.00 17.92 C ATOM 175 CE LYS A 11 -7.604 -10.745 1.417 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.882 -11.006 0.662 1.00 21.93 N ATOM 0 H LYS A 11 -7.200 -9.747 6.817 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.744 -12.070 6.252 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.693 -11.347 5.006 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.874 -9.885 4.493 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.446 -11.083 2.964 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.812 -12.632 3.696 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.224 -12.791 1.937 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -8.300 -11.960 3.043 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -7.652 -9.772 1.906 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.762 -10.713 0.725 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -9.080 -10.206 0.028 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.782 -11.876 0.101 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -9.667 -11.116 1.335 1.00 21.93 H new ATOM 190 N THR A 12 -3.486 -11.566 5.231 1.00 9.63 N ATOM 191 CA THR A 12 -2.150 -11.305 4.703 1.00 9.85 C ATOM 192 C THR A 12 -2.189 -11.388 3.174 1.00 11.66 C ATOM 193 O THR A 12 -2.775 -12.277 2.596 1.00 12.33 O ATOM 194 CB THR A 12 -1.069 -12.198 5.323 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.228 -12.276 6.709 1.00 10.91 O ATOM 196 CG2 THR A 12 0.347 -11.674 5.104 1.00 9.63 C ATOM 0 H THR A 12 -3.712 -12.561 5.241 1.00 9.63 H new ATOM 0 HA THR A 12 -1.858 -10.295 4.991 1.00 9.85 H new ATOM 0 HB THR A 12 -1.190 -13.163 4.831 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.530 -12.851 7.086 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.062 -12.353 5.568 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.550 -11.609 4.035 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.442 -10.685 5.552 1.00 9.63 H new ATOM 204 N ILE A 13 -1.588 -10.328 2.516 1.00 10.42 N ATOM 205 CA ILE A 13 -1.239 -10.301 1.121 1.00 11.84 C ATOM 206 C ILE A 13 0.292 -10.214 0.918 1.00 10.55 C ATOM 207 O ILE A 13 0.890 -9.220 1.361 1.00 11.92 O ATOM 208 CB ILE A 13 -1.887 -9.218 0.279 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.328 -9.028 0.696 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.838 -9.667 -1.204 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.033 -7.827 0.108 1.00 16.46 C ATOM 0 H ILE A 13 -1.344 -9.462 2.997 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.642 -11.248 0.763 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.356 -8.276 0.414 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.886 -9.923 0.422 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.364 -8.950 1.783 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.299 -8.903 -1.831 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.801 -9.808 -1.507 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.380 -10.606 -1.318 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.058 -7.791 0.476 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.510 -6.917 0.403 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.040 -7.905 -0.979 1.00 16.46 H new ATOM 223 N THR A 14 0.902 -11.147 0.194 1.00 9.39 N ATOM 224 CA THR A 14 2.309 -11.115 -0.083 1.00 9.63 C ATOM 225 C THR A 14 2.446 -10.555 -1.489 1.00 11.20 C ATOM 226 O THR A 14 1.813 -11.011 -2.435 1.00 11.63 O ATOM 227 CB THR A 14 3.020 -12.487 -0.155 1.00 10.38 C ATOM 228 OG1 THR A 14 2.966 -13.205 1.062 1.00 16.30 O ATOM 229 CG2 THR A 14 4.537 -12.280 -0.442 1.00 11.66 C ATOM 0 H THR A 14 0.418 -11.947 -0.214 1.00 9.39 H new ATOM 0 HA THR A 14 2.760 -10.549 0.732 1.00 9.63 H new ATOM 0 HB THR A 14 2.504 -13.042 -0.939 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.429 -14.062 0.957 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.033 -13.249 -0.492 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.660 -11.760 -1.392 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.981 -11.686 0.357 1.00 11.66 H new ATOM 237 N LEU A 15 3.197 -9.482 -1.689 1.00 8.29 N ATOM 238 CA LEU A 15 3.363 -8.877 -2.992 1.00 9.03 C ATOM 239 C LEU A 15 4.856 -8.804 -3.333 1.00 8.59 C ATOM 240 O LEU A 15 5.817 -8.731 -2.505 1.00 7.79 O ATOM 241 CB LEU A 15 2.950 -7.379 -2.942 1.00 11.08 C ATOM 242 CG LEU A 15 1.452 -7.236 -2.431 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.034 -5.773 -2.318 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.490 -7.919 -3.449 1.00 15.27 C ATOM 0 H LEU A 15 3.709 -9.008 -0.945 1.00 8.29 H new ATOM 0 HA LEU A 15 2.775 -9.465 -3.697 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.621 -6.832 -2.280 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.047 -6.935 -3.933 1.00 11.08 H new ATOM 0 HG LEU A 15 1.396 -7.705 -1.449 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.004 -5.715 -1.966 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.688 -5.261 -1.612 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.111 -5.296 -3.295 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.538 -7.822 -3.100 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.590 -7.439 -4.422 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.745 -8.975 -3.538 1.00 15.27 H new ATOM 256 N GLU A 16 5.067 -8.776 -4.685 1.00 11.04 N ATOM 257 CA GLU A 16 6.418 -8.599 -5.142 1.00 11.50 C ATOM 258 C GLU A 16 6.345 -7.199 -5.798 1.00 10.13 C ATOM 259 O GLU A 16 5.503 -6.898 -6.601 1.00 9.83 O ATOM 260 CB GLU A 16 6.914 -9.604 -6.161 1.00 17.22 C ATOM 261 CG GLU A 16 8.446 -9.439 -6.539 1.00 23.33 C ATOM 262 CD GLU A 16 9.462 -9.855 -5.534 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.133 -10.668 -4.617 1.00 28.86 O ATOM 264 OE2 GLU A 16 10.643 -9.439 -5.629 1.00 28.90 O ATOM 0 H GLU A 16 4.353 -8.869 -5.407 1.00 11.04 H new ATOM 0 HA GLU A 16 7.118 -8.724 -4.316 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.753 -10.610 -5.772 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.315 -9.513 -7.067 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.628 -10.006 -7.452 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.620 -8.389 -6.776 1.00 23.33 H new ATOM 271 N VAL A 17 7.216 -6.261 -5.419 1.00 8.99 N ATOM 272 CA VAL A 17 7.238 -4.834 -5.764 1.00 8.85 C ATOM 273 C VAL A 17 8.652 -4.333 -5.989 1.00 8.04 C ATOM 274 O VAL A 17 9.621 -5.159 -5.811 1.00 8.99 O ATOM 275 CB VAL A 17 6.690 -3.962 -4.673 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.207 -4.417 -4.552 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.376 -4.223 -3.283 1.00 10.54 C ATOM 0 H VAL A 17 7.996 -6.501 -4.807 1.00 8.99 H new ATOM 0 HA VAL A 17 6.627 -4.767 -6.664 1.00 8.85 H new ATOM 0 HB VAL A 17 6.843 -2.909 -4.911 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.711 -3.837 -3.774 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.699 -4.258 -5.503 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.171 -5.475 -4.293 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.940 -3.564 -2.532 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.220 -5.261 -2.989 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.445 -4.025 -3.362 1.00 10.54 H new ATOM 287 N GLU A 18 8.881 -3.058 -6.470 1.00 7.29 N ATOM 288 CA GLU A 18 10.323 -2.585 -6.528 1.00 7.08 C ATOM 289 C GLU A 18 10.423 -1.234 -5.882 1.00 6.45 C ATOM 290 O GLU A 18 9.384 -0.560 -5.764 1.00 5.28 O ATOM 291 CB GLU A 18 10.827 -2.345 -7.972 1.00 10.28 C ATOM 292 CG GLU A 18 10.709 -3.501 -9.036 1.00 12.65 C ATOM 293 CD GLU A 18 11.625 -4.697 -8.774 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.823 -4.591 -8.356 1.00 18.17 O ATOM 295 OE2 GLU A 18 11.171 -5.854 -9.066 1.00 14.33 O ATOM 0 H GLU A 18 8.172 -2.399 -6.792 1.00 7.29 H new ATOM 0 HA GLU A 18 10.908 -3.365 -6.041 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.290 -1.482 -8.366 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.879 -2.065 -7.909 1.00 10.28 H new ATOM 0 HG2 GLU A 18 9.676 -3.849 -9.063 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.935 -3.095 -10.022 1.00 12.65 H new ATOM 302 N PRO A 19 11.572 -0.766 -5.402 1.00 7.24 N ATOM 303 CA PRO A 19 11.781 0.480 -4.657 1.00 7.07 C ATOM 304 C PRO A 19 11.274 1.697 -5.350 1.00 6.65 C ATOM 305 O PRO A 19 10.833 2.642 -4.698 1.00 6.37 O ATOM 306 CB PRO A 19 13.213 0.547 -4.273 1.00 7.61 C ATOM 307 CG PRO A 19 13.670 -0.880 -4.097 1.00 8.16 C ATOM 308 CD PRO A 19 12.751 -1.624 -5.069 1.00 7.49 C ATOM 0 HA PRO A 19 11.171 0.464 -3.753 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.799 1.051 -5.042 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.342 1.114 -3.351 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.722 -1.007 -4.351 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.546 -1.226 -3.071 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.296 -1.879 -5.978 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.417 -2.561 -4.624 1.00 7.49 H new ATOM 316 N SER A 20 11.332 1.705 -6.717 1.00 6.80 N ATOM 317 CA SER A 20 10.960 2.896 -7.462 1.00 6.28 C ATOM 318 C SER A 20 9.461 2.857 -7.934 1.00 8.45 C ATOM 319 O SER A 20 8.975 3.698 -8.610 1.00 7.26 O ATOM 320 CB SER A 20 11.799 3.062 -8.736 1.00 8.57 C ATOM 321 OG SER A 20 13.160 3.214 -8.373 1.00 11.13 O ATOM 0 H SER A 20 11.627 0.913 -7.289 1.00 6.80 H new ATOM 0 HA SER A 20 11.129 3.721 -6.770 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.676 2.194 -9.384 1.00 8.57 H new ATOM 0 HB3 SER A 20 11.460 3.931 -9.300 1.00 8.57 H new ATOM 0 HG SER A 20 13.704 3.319 -9.181 1.00 11.13 H new ATOM 327 N ASP A 21 8.679 1.834 -7.530 1.00 7.50 N ATOM 328 CA ASP A 21 7.215 1.891 -7.710 1.00 7.70 C ATOM 329 C ASP A 21 6.641 2.987 -6.829 1.00 7.08 C ATOM 330 O ASP A 21 7.036 3.286 -5.718 1.00 8.11 O ATOM 331 CB ASP A 21 6.456 0.531 -7.419 1.00 11.00 C ATOM 332 CG ASP A 21 6.722 -0.557 -8.459 1.00 15.32 C ATOM 333 OD1 ASP A 21 6.645 -0.182 -9.678 1.00 18.03 O ATOM 334 OD2 ASP A 21 6.952 -1.763 -8.151 1.00 14.36 O ATOM 0 H ASP A 21 9.025 0.982 -7.089 1.00 7.50 H new ATOM 0 HA ASP A 21 7.054 2.100 -8.768 1.00 7.70 H new ATOM 0 HB2 ASP A 21 6.753 0.163 -6.437 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.384 0.726 -7.376 1.00 11.00 H new ATOM 339 N THR A 22 5.618 3.695 -7.311 1.00 5.37 N ATOM 340 CA THR A 22 4.829 4.544 -6.418 1.00 6.01 C ATOM 341 C THR A 22 3.857 3.859 -5.517 1.00 8.01 C ATOM 342 O THR A 22 3.460 2.706 -5.748 1.00 8.11 O ATOM 343 CB THR A 22 4.081 5.755 -7.038 1.00 8.92 C ATOM 344 OG1 THR A 22 2.912 5.332 -7.783 1.00 10.22 O ATOM 345 CG2 THR A 22 5.053 6.504 -7.996 1.00 9.65 C ATOM 0 H THR A 22 5.322 3.699 -8.287 1.00 5.37 H new ATOM 0 HA THR A 22 5.676 4.914 -5.840 1.00 6.01 H new ATOM 0 HB THR A 22 3.750 6.408 -6.231 1.00 8.92 H new ATOM 0 HG1 THR A 22 2.462 6.117 -8.159 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.541 7.358 -8.439 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.920 6.852 -7.435 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.379 5.827 -8.785 1.00 9.65 H new ATOM 353 N ILE A 23 3.428 4.560 -4.444 1.00 8.32 N ATOM 354 CA ILE A 23 2.383 4.034 -3.569 1.00 9.92 C ATOM 355 C ILE A 23 1.074 3.732 -4.260 1.00 10.01 C ATOM 356 O ILE A 23 0.417 2.769 -3.922 1.00 8.71 O ATOM 357 CB ILE A 23 2.129 5.162 -2.552 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.353 5.353 -1.613 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.865 4.980 -1.722 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.709 4.123 -0.763 1.00 12.30 C ATOM 0 H ILE A 23 3.789 5.475 -4.175 1.00 8.32 H new ATOM 0 HA ILE A 23 2.719 3.086 -3.149 1.00 9.92 H new ATOM 0 HB ILE A 23 1.978 6.059 -3.153 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.219 5.623 -2.218 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.155 6.193 -0.947 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.760 5.816 -1.031 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.002 4.943 -2.382 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.931 4.050 -1.158 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.574 4.349 -0.140 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.863 3.863 -0.127 1.00 12.30 H new ATOM 0 HD13 ILE A 23 3.943 3.284 -1.418 1.00 12.30 H new ATOM 372 N GLU A 24 0.798 4.489 -5.307 1.00 9.54 N ATOM 373 CA GLU A 24 -0.367 4.216 -6.108 1.00 11.81 C ATOM 374 C GLU A 24 -0.227 2.995 -6.957 1.00 11.14 C ATOM 375 O GLU A 24 -1.153 2.233 -7.235 1.00 10.62 O ATOM 376 CB GLU A 24 -0.758 5.400 -7.012 1.00 19.24 C ATOM 377 CG GLU A 24 -2.168 5.234 -7.678 1.00 27.76 C ATOM 378 CD GLU A 24 -2.590 6.320 -8.701 1.00 32.92 C ATOM 379 OE1 GLU A 24 -1.886 6.522 -9.706 1.00 34.80 O ATOM 380 OE2 GLU A 24 -3.672 6.894 -8.557 1.00 36.51 O ATOM 0 H GLU A 24 1.359 5.284 -5.614 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.158 4.044 -5.378 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.748 6.317 -6.422 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -0.006 5.515 -7.793 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -2.195 4.266 -8.179 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.916 5.204 -6.886 1.00 27.76 H new ATOM 387 N ASN A 25 1.017 2.785 -7.487 1.00 9.43 N ATOM 388 CA ASN A 25 1.353 1.609 -8.266 1.00 10.96 C ATOM 389 C ASN A 25 1.140 0.367 -7.438 1.00 9.68 C ATOM 390 O ASN A 25 0.506 -0.538 -7.961 1.00 9.33 O ATOM 391 CB ASN A 25 2.856 1.618 -8.798 1.00 16.78 C ATOM 392 CG ASN A 25 3.154 0.430 -9.724 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.659 -0.603 -9.279 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.859 0.582 -11.037 1.00 24.70 N ATOM 0 H ASN A 25 1.792 3.438 -7.372 1.00 9.43 H new ATOM 0 HA ASN A 25 0.695 1.617 -9.135 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.044 2.549 -9.333 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.540 1.595 -7.949 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.054 -0.173 -11.694 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.441 1.452 -11.369 1.00 24.70 H new ATOM 401 N VAL A 26 1.554 0.436 -6.169 1.00 6.52 N ATOM 402 CA VAL A 26 1.318 -0.612 -5.178 1.00 5.53 C ATOM 403 C VAL A 26 -0.154 -0.872 -4.956 1.00 4.42 C ATOM 404 O VAL A 26 -0.550 -1.982 -5.144 1.00 3.40 O ATOM 405 CB VAL A 26 1.931 -0.272 -3.796 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.804 -1.467 -2.849 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.416 -0.019 -4.037 1.00 8.12 C ATOM 0 H VAL A 26 2.070 1.234 -5.799 1.00 6.52 H new ATOM 0 HA VAL A 26 1.800 -1.496 -5.595 1.00 5.53 H new ATOM 0 HB VAL A 26 1.423 0.585 -3.354 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.239 -1.213 -1.882 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.751 -1.718 -2.719 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.331 -2.323 -3.270 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.901 0.226 -3.092 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.874 -0.914 -4.458 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.535 0.812 -4.733 1.00 8.12 H new ATOM 417 N LYS A 27 -0.981 0.118 -4.608 1.00 2.64 N ATOM 418 CA LYS A 27 -2.441 0.023 -4.649 1.00 4.14 C ATOM 419 C LYS A 27 -3.117 -0.453 -5.946 1.00 5.58 C ATOM 420 O LYS A 27 -4.196 -1.066 -5.863 1.00 4.11 O ATOM 421 CB LYS A 27 -3.162 1.297 -4.086 1.00 3.97 C ATOM 422 CG LYS A 27 -2.678 1.944 -2.814 1.00 7.45 C ATOM 423 CD LYS A 27 -3.350 3.259 -2.388 1.00 9.02 C ATOM 424 CE LYS A 27 -3.135 4.452 -3.265 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.903 5.611 -2.676 1.00 15.47 N ATOM 0 H LYS A 27 -0.647 1.025 -4.284 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.587 -0.819 -3.972 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -3.131 2.057 -4.867 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.210 1.036 -3.937 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.800 1.226 -2.003 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.609 2.130 -2.917 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.423 3.082 -2.316 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.000 3.508 -1.386 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.074 4.692 -3.328 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.476 4.245 -4.279 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -4.085 6.319 -3.416 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.808 5.269 -2.293 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -3.346 6.044 -1.912 1.00 15.47 H new ATOM 439 N ALA A 28 -2.577 -0.168 -7.177 1.00 6.61 N ATOM 440 CA ALA A 28 -2.937 -0.821 -8.404 1.00 7.74 C ATOM 441 C ALA A 28 -2.677 -2.356 -8.313 1.00 9.17 C ATOM 442 O ALA A 28 -3.583 -3.192 -8.603 1.00 11.45 O ATOM 443 CB ALA A 28 -2.276 -0.099 -9.582 1.00 7.68 C ATOM 0 H ALA A 28 -1.862 0.549 -7.305 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.009 -0.748 -8.586 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.550 -0.595 -10.513 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.614 0.937 -9.610 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.193 -0.124 -9.463 1.00 7.68 H new ATOM 449 N LYS A 29 -1.497 -2.757 -7.780 1.00 8.96 N ATOM 450 CA LYS A 29 -1.160 -4.139 -7.510 1.00 7.90 C ATOM 451 C LYS A 29 -2.133 -4.782 -6.424 1.00 6.92 C ATOM 452 O LYS A 29 -2.604 -5.923 -6.524 1.00 6.87 O ATOM 453 CB LYS A 29 0.386 -4.366 -7.111 1.00 10.28 C ATOM 454 CG LYS A 29 0.906 -5.765 -6.830 1.00 14.94 C ATOM 455 CD LYS A 29 2.461 -5.841 -6.990 1.00 19.69 C ATOM 456 CE LYS A 29 2.772 -5.897 -8.496 1.00 22.63 C ATOM 457 NZ LYS A 29 4.219 -5.707 -8.656 1.00 24.98 N ATOM 0 H LYS A 29 -0.755 -2.104 -7.529 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.307 -4.661 -8.455 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.992 -3.952 -7.917 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.582 -3.764 -6.224 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.628 -6.061 -5.819 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.434 -6.473 -7.511 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.936 -4.973 -6.533 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.855 -6.723 -6.485 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.462 -6.854 -8.916 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.222 -5.122 -9.030 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.481 -5.857 -9.651 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.476 -4.740 -8.373 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.727 -6.389 -8.058 1.00 24.98 H new ATOM 471 N ILE A 30 -2.546 -4.045 -5.385 1.00 4.57 N ATOM 472 CA ILE A 30 -3.639 -4.497 -4.537 1.00 5.58 C ATOM 473 C ILE A 30 -5.045 -4.608 -5.190 1.00 7.26 C ATOM 474 O ILE A 30 -5.752 -5.570 -4.854 1.00 9.46 O ATOM 475 CB ILE A 30 -3.779 -3.640 -3.320 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.408 -3.547 -2.676 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.855 -4.125 -2.367 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.269 -2.580 -1.496 1.00 2.00 C ATOM 0 H ILE A 30 -2.142 -3.147 -5.120 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.329 -5.515 -4.300 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.123 -2.646 -3.605 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.123 -4.543 -2.336 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.691 -3.254 -3.443 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.905 -3.459 -1.505 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.818 -4.130 -2.878 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.616 -5.135 -2.032 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.245 -2.605 -1.124 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.512 -1.569 -1.823 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.951 -2.877 -0.700 1.00 2.00 H new ATOM 490 N GLN A 31 -5.377 -3.721 -6.144 1.00 7.06 N ATOM 491 CA GLN A 31 -6.500 -3.743 -7.003 1.00 8.67 C ATOM 492 C GLN A 31 -6.483 -5.055 -7.856 1.00 10.90 C ATOM 493 O GLN A 31 -7.446 -5.820 -7.865 1.00 9.63 O ATOM 494 CB GLN A 31 -6.699 -2.501 -7.896 1.00 9.12 C ATOM 495 CG GLN A 31 -8.060 -2.443 -8.691 1.00 10.76 C ATOM 496 CD GLN A 31 -8.155 -1.196 -9.602 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.203 -0.791 -10.255 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.410 -0.563 -9.513 1.00 14.76 N ATOM 0 H GLN A 31 -4.789 -2.907 -6.323 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.366 -3.720 -6.341 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.626 -1.611 -7.271 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.879 -2.456 -8.612 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.162 -3.342 -9.298 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.891 -2.439 -7.985 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.149 -0.974 -8.942 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.580 0.306 -10.019 1.00 14.76 H new ATOM 507 N ASP A 32 -5.352 -5.386 -8.417 1.00 10.93 N ATOM 508 CA ASP A 32 -5.009 -6.569 -9.264 1.00 14.01 C ATOM 509 C ASP A 32 -5.280 -7.850 -8.409 1.00 14.04 C ATOM 510 O ASP A 32 -5.930 -8.775 -8.874 1.00 13.39 O ATOM 511 CB ASP A 32 -3.580 -6.349 -9.727 1.00 18.01 C ATOM 512 CG ASP A 32 -3.293 -7.191 -10.951 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.056 -7.030 -11.973 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.288 -7.885 -11.013 1.00 26.29 O ATOM 0 H ASP A 32 -4.536 -4.786 -8.297 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.609 -6.699 -10.165 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.422 -5.295 -9.956 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.887 -6.609 -8.927 1.00 18.01 H new ATOM 519 N LYS A 33 -4.902 -7.831 -7.134 1.00 14.22 N ATOM 520 CA LYS A 33 -5.375 -8.845 -6.162 1.00 14.00 C ATOM 521 C LYS A 33 -6.853 -8.806 -5.685 1.00 12.37 C ATOM 522 O LYS A 33 -7.589 -9.811 -5.765 1.00 12.17 O ATOM 523 CB LYS A 33 -4.479 -8.779 -4.893 1.00 18.62 C ATOM 524 CG LYS A 33 -2.968 -9.098 -5.194 1.00 24.00 C ATOM 525 CD LYS A 33 -2.824 -10.595 -5.647 1.00 27.61 C ATOM 526 CE LYS A 33 -1.425 -11.105 -5.728 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.317 -12.416 -6.453 1.00 30.06 N ATOM 0 H LYS A 33 -4.272 -7.133 -6.739 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.306 -9.769 -6.736 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.555 -7.785 -4.452 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.854 -9.485 -4.152 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.594 -8.434 -5.974 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.364 -8.917 -4.305 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -3.382 -11.223 -4.953 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.291 -10.708 -6.625 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.804 -10.365 -6.233 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -1.028 -11.220 -4.720 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.322 -12.719 -6.477 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.886 -13.133 -5.959 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.668 -12.305 -7.426 1.00 30.06 H new ATOM 541 N GLU A 34 -7.340 -7.663 -5.148 1.00 10.11 N ATOM 542 CA GLU A 34 -8.500 -7.570 -4.248 1.00 10.07 C ATOM 543 C GLU A 34 -9.729 -6.865 -4.871 1.00 9.32 C ATOM 544 O GLU A 34 -10.849 -7.053 -4.490 1.00 11.61 O ATOM 545 CB GLU A 34 -8.263 -6.741 -2.923 1.00 14.77 C ATOM 546 CG GLU A 34 -7.128 -7.263 -1.980 1.00 18.75 C ATOM 547 CD GLU A 34 -7.448 -8.662 -1.588 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.372 -8.880 -0.802 1.00 25.19 O ATOM 549 OE2 GLU A 34 -6.775 -9.605 -2.043 1.00 21.95 O ATOM 0 H GLU A 34 -6.919 -6.754 -5.339 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.667 -8.628 -4.045 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -8.034 -5.711 -3.198 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.196 -6.721 -2.359 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.165 -7.223 -2.488 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -7.049 -6.630 -1.096 1.00 18.75 H new ATOM 556 N GLY A 35 -9.635 -6.047 -5.906 1.00 7.22 N ATOM 557 CA GLY A 35 -10.748 -5.398 -6.601 1.00 6.29 C ATOM 558 C GLY A 35 -11.204 -4.048 -6.018 1.00 6.93 C ATOM 559 O GLY A 35 -12.164 -3.459 -6.432 1.00 7.41 O ATOM 0 H GLY A 35 -8.732 -5.800 -6.311 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.463 -5.245 -7.642 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.599 -6.079 -6.600 1.00 6.29 H new ATOM 563 N ILE A 36 -10.440 -3.561 -5.003 1.00 5.86 N ATOM 564 CA ILE A 36 -10.729 -2.370 -4.285 1.00 6.07 C ATOM 565 C ILE A 36 -10.101 -1.144 -4.974 1.00 6.36 C ATOM 566 O ILE A 36 -8.999 -1.325 -5.480 1.00 6.18 O ATOM 567 CB ILE A 36 -10.039 -2.429 -2.932 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.259 -3.783 -2.220 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.590 -1.329 -1.956 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.471 -3.923 -0.898 1.00 9.49 C ATOM 0 H ILE A 36 -9.591 -4.027 -4.682 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.814 -2.287 -4.221 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.981 -2.276 -3.146 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.322 -3.907 -2.014 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.968 -4.589 -2.893 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.074 -1.401 -0.998 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.420 -0.342 -2.387 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.659 -1.479 -1.804 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.674 -4.898 -0.455 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.404 -3.831 -1.099 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.778 -3.139 -0.206 1.00 9.49 H new ATOM 582 N PRO A 37 -10.670 0.040 -5.123 1.00 8.65 N ATOM 583 CA PRO A 37 -10.145 1.126 -5.925 1.00 9.18 C ATOM 584 C PRO A 37 -8.872 1.744 -5.321 1.00 9.85 C ATOM 585 O PRO A 37 -8.966 1.929 -4.113 1.00 8.51 O ATOM 586 CB PRO A 37 -11.266 2.151 -5.900 1.00 11.42 C ATOM 587 CG PRO A 37 -12.457 1.264 -5.953 1.00 9.27 C ATOM 588 CD PRO A 37 -12.135 0.093 -5.037 1.00 8.33 C ATOM 0 HA PRO A 37 -9.862 0.788 -6.922 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.246 2.763 -4.998 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.221 2.833 -6.749 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.352 1.789 -5.619 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.648 0.925 -6.971 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.479 0.265 -4.017 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.599 -0.833 -5.378 1.00 8.33 H new ATOM 596 N PRO A 38 -7.812 2.067 -5.982 1.00 8.71 N ATOM 597 CA PRO A 38 -6.630 2.746 -5.453 1.00 9.08 C ATOM 598 C PRO A 38 -6.897 4.062 -4.719 1.00 9.28 C ATOM 599 O PRO A 38 -5.998 4.441 -3.936 1.00 6.50 O ATOM 600 CB PRO A 38 -5.661 2.911 -6.605 1.00 10.31 C ATOM 601 CG PRO A 38 -6.053 1.737 -7.525 1.00 10.81 C ATOM 602 CD PRO A 38 -7.555 1.655 -7.391 1.00 12.00 C ATOM 0 HA PRO A 38 -6.208 2.125 -4.662 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.777 3.875 -7.101 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.623 2.844 -6.278 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.754 1.921 -8.557 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.573 0.809 -7.215 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.056 2.316 -8.098 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.919 0.646 -7.585 1.00 12.00 H new ATOM 610 N ASP A 39 -8.019 4.736 -4.805 1.00 11.20 N ATOM 611 CA ASP A 39 -8.282 5.975 -4.091 1.00 14.96 C ATOM 612 C ASP A 39 -9.117 5.666 -2.823 1.00 13.99 C ATOM 613 O ASP A 39 -8.927 6.316 -1.748 1.00 13.75 O ATOM 614 CB ASP A 39 -9.165 6.826 -5.018 1.00 24.16 C ATOM 615 CG ASP A 39 -9.305 8.258 -4.550 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.708 8.556 -3.393 1.00 35.55 O ATOM 617 OD2 ASP A 39 -9.083 9.121 -5.448 1.00 34.22 O ATOM 0 H ASP A 39 -8.799 4.434 -5.388 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.352 6.472 -3.816 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -8.742 6.818 -6.022 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.154 6.373 -5.085 1.00 24.16 H new ATOM 622 N GLN A 40 -9.942 4.595 -2.895 1.00 11.60 N ATOM 623 CA GLN A 40 -10.655 4.052 -1.763 1.00 10.76 C ATOM 624 C GLN A 40 -9.685 3.560 -0.722 1.00 8.01 C ATOM 625 O GLN A 40 -9.779 3.736 0.504 1.00 8.96 O ATOM 626 CB GLN A 40 -11.620 2.873 -2.162 1.00 11.14 C ATOM 627 CG GLN A 40 -12.506 2.445 -1.006 1.00 14.85 C ATOM 628 CD GLN A 40 -13.526 1.411 -1.351 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.563 0.318 -0.787 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.225 1.593 -2.517 1.00 18.16 N ATOM 0 H GLN A 40 -10.119 4.091 -3.764 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.264 4.862 -1.362 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.243 3.183 -3.001 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.030 2.021 -2.501 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -11.875 2.060 -0.205 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.018 3.324 -0.614 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.200 2.496 -2.991 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -14.770 0.826 -2.910 1.00 18.16 H new ATOM 639 N GLN A 41 -8.611 2.949 -1.215 1.00 6.52 N ATOM 640 CA GLN A 41 -7.481 2.478 -0.424 1.00 3.87 C ATOM 641 C GLN A 41 -6.557 3.578 0.092 1.00 4.79 C ATOM 642 O GLN A 41 -6.098 4.466 -0.649 1.00 6.34 O ATOM 643 CB GLN A 41 -6.547 1.538 -1.160 1.00 4.20 C ATOM 644 CG GLN A 41 -7.351 0.237 -1.724 1.00 3.20 C ATOM 645 CD GLN A 41 -6.329 -0.614 -2.491 1.00 4.89 C ATOM 646 OE1 GLN A 41 -5.279 -0.847 -1.921 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.611 -1.014 -3.720 1.00 7.13 N ATOM 0 H GLN A 41 -8.501 2.762 -2.212 1.00 6.52 H new ATOM 0 HA GLN A 41 -8.007 1.979 0.390 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.074 2.065 -1.989 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.749 1.215 -0.491 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.791 -0.331 -0.905 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -8.169 0.541 -2.377 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.513 -0.783 -4.137 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.927 -1.554 -4.250 1.00 7.13 H new ATOM 656 N ARG A 42 -6.137 3.374 1.345 1.00 5.73 N ATOM 657 CA ARG A 42 -5.085 4.125 1.949 1.00 6.97 C ATOM 658 C ARG A 42 -4.144 3.197 2.542 1.00 7.15 C ATOM 659 O ARG A 42 -4.419 2.324 3.401 1.00 7.33 O ATOM 660 CB ARG A 42 -5.622 5.010 3.081 1.00 13.23 C ATOM 661 CG ARG A 42 -6.513 6.154 2.466 1.00 21.27 C ATOM 662 CD ARG A 42 -6.344 7.387 3.247 1.00 26.14 C ATOM 663 NE ARG A 42 -7.112 8.520 2.613 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.262 9.775 3.235 1.00 34.32 C ATOM 665 NH1 ARG A 42 -6.793 9.954 4.474 1.00 35.30 N ATOM 666 NH2 ARG A 42 -7.820 10.791 2.580 1.00 36.39 N ATOM 0 H ARG A 42 -6.539 2.666 1.959 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.622 4.749 1.184 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.208 4.412 3.779 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.795 5.441 3.646 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.232 6.329 1.427 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.560 5.852 2.466 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -6.692 7.229 4.268 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.287 7.645 3.307 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.539 8.372 1.699 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -6.331 9.186 4.961 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -6.897 10.859 4.933 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.143 10.664 1.621 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -7.925 11.697 3.037 1.00 36.39 H new ATOM 680 N LEU A 43 -2.843 3.265 2.192 1.00 4.65 N ATOM 681 CA LEU A 43 -1.720 2.525 2.781 1.00 3.51 C ATOM 682 C LEU A 43 -1.137 3.392 3.894 1.00 5.56 C ATOM 683 O LEU A 43 -0.881 4.586 3.849 1.00 4.19 O ATOM 684 CB LEU A 43 -0.595 2.108 1.834 1.00 3.74 C ATOM 685 CG LEU A 43 -1.102 1.161 0.674 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.111 0.932 -0.226 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.734 -0.133 1.158 1.00 6.41 C ATOM 0 H LEU A 43 -2.534 3.881 1.440 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.138 1.579 3.126 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.141 2.999 1.400 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.183 1.598 2.402 1.00 3.74 H new ATOM 0 HG LEU A 43 -1.921 1.633 0.131 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.168 0.281 -1.055 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.460 1.888 -0.617 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.908 0.463 0.350 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.055 -0.724 0.300 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.005 -0.700 1.737 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.597 0.095 1.784 1.00 6.41 H new ATOM 699 N ILE A 44 -0.870 2.676 5.012 1.00 4.58 N ATOM 700 CA ILE A 44 -0.252 3.241 6.238 1.00 5.55 C ATOM 701 C ILE A 44 0.985 2.390 6.617 1.00 5.46 C ATOM 702 O ILE A 44 0.922 1.187 6.566 1.00 6.04 O ATOM 703 CB ILE A 44 -1.231 3.298 7.380 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.430 4.231 7.034 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.462 3.622 8.708 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.474 4.455 8.046 1.00 13.90 C ATOM 0 H ILE A 44 -1.079 1.681 5.090 1.00 4.58 H new ATOM 0 HA ILE A 44 0.056 4.267 6.034 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.700 2.329 7.549 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.022 5.204 6.761 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.915 3.828 6.145 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.169 3.664 9.537 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.277 2.844 8.900 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.041 4.584 8.612 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.232 5.127 7.644 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.936 3.503 8.309 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.029 4.901 8.935 1.00 13.90 H new ATOM 718 N PHE A 45 2.117 3.076 6.955 1.00 6.75 N ATOM 719 CA PHE A 45 3.250 2.308 7.390 1.00 4.70 C ATOM 720 C PHE A 45 3.845 3.170 8.469 1.00 6.34 C ATOM 721 O PHE A 45 4.161 4.348 8.300 1.00 5.45 O ATOM 722 CB PHE A 45 4.254 2.060 6.199 1.00 5.51 C ATOM 723 CG PHE A 45 5.609 1.567 6.538 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.664 2.501 6.801 1.00 5.87 C ATOM 725 CD2 PHE A 45 5.939 0.243 6.471 1.00 6.86 C ATOM 726 CE1 PHE A 45 7.978 2.033 6.962 1.00 6.64 C ATOM 727 CE2 PHE A 45 7.234 -0.242 6.685 1.00 6.68 C ATOM 728 CZ PHE A 45 8.281 0.638 6.857 1.00 6.84 C ATOM 0 H PHE A 45 2.238 4.089 6.929 1.00 6.75 H new ATOM 0 HA PHE A 45 2.995 1.310 7.747 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.796 1.343 5.517 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.364 2.996 5.651 1.00 5.51 H new ATOM 0 HD1 PHE A 45 6.450 3.557 6.875 1.00 5.87 H new ATOM 0 HD2 PHE A 45 5.159 -0.467 6.241 1.00 6.86 H new ATOM 0 HE1 PHE A 45 8.772 2.736 7.168 1.00 6.64 H new ATOM 0 HE2 PHE A 45 7.413 -1.307 6.715 1.00 6.68 H new ATOM 0 HZ PHE A 45 9.300 0.285 6.911 1.00 6.84 H new ATOM 738 N ALA A 46 4.058 2.563 9.695 1.00 6.53 N ATOM 739 CA ALA A 46 4.662 3.236 10.859 1.00 7.15 C ATOM 740 C ALA A 46 3.818 4.348 11.418 1.00 9.00 C ATOM 741 O ALA A 46 4.213 5.303 12.078 1.00 11.15 O ATOM 742 CB ALA A 46 6.073 3.902 10.575 1.00 8.99 C ATOM 0 H ALA A 46 3.807 1.592 9.879 1.00 6.53 H new ATOM 0 HA ALA A 46 4.758 2.408 11.562 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.443 4.374 11.486 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.778 3.136 10.251 1.00 8.99 H new ATOM 0 HB3 ALA A 46 5.969 4.654 9.793 1.00 8.99 H new ATOM 748 N GLY A 47 2.477 4.279 11.213 1.00 9.35 N ATOM 749 CA GLY A 47 1.475 5.330 11.481 1.00 11.68 C ATOM 750 C GLY A 47 1.518 6.455 10.479 1.00 11.14 C ATOM 751 O GLY A 47 0.699 7.362 10.594 1.00 13.93 O ATOM 0 H GLY A 47 2.046 3.436 10.834 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.480 4.885 11.477 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.639 5.734 12.480 1.00 11.68 H new ATOM 755 N LYS A 48 2.328 6.502 9.403 1.00 10.47 N ATOM 756 CA LYS A 48 2.290 7.397 8.272 1.00 8.82 C ATOM 757 C LYS A 48 1.391 6.960 7.209 1.00 7.68 C ATOM 758 O LYS A 48 1.556 6.025 6.377 1.00 6.47 O ATOM 759 CB LYS A 48 3.607 7.493 7.595 1.00 9.74 C ATOM 760 CG LYS A 48 4.777 7.926 8.416 1.00 14.14 C ATOM 761 CD LYS A 48 6.111 7.634 7.814 1.00 16.32 C ATOM 762 CE LYS A 48 7.385 7.923 8.676 1.00 20.04 C ATOM 763 NZ LYS A 48 8.602 7.814 7.804 1.00 23.92 N ATOM 0 H LYS A 48 3.097 5.838 9.314 1.00 10.47 H new ATOM 0 HA LYS A 48 1.962 8.338 8.713 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.838 6.516 7.170 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.506 8.188 6.761 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.701 8.999 8.592 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.719 7.439 9.389 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.128 6.580 7.535 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.194 8.209 6.892 1.00 16.32 H new ATOM 0 HE2 LYS A 48 7.324 8.919 9.115 1.00 20.04 H new ATOM 0 HE3 LYS A 48 7.449 7.214 9.502 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 9.453 8.005 8.370 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.659 6.855 7.406 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 8.538 8.507 7.031 1.00 23.92 H new ATOM 777 N GLN A 49 0.432 7.839 6.888 1.00 8.89 N ATOM 778 CA GLN A 49 -0.421 7.677 5.692 1.00 7.18 C ATOM 779 C GLN A 49 0.369 7.956 4.407 1.00 8.23 C ATOM 780 O GLN A 49 0.972 9.013 4.230 1.00 9.70 O ATOM 781 CB GLN A 49 -1.670 8.574 5.698 1.00 11.67 C ATOM 782 CG GLN A 49 -2.649 8.010 6.728 1.00 15.82 C ATOM 783 CD GLN A 49 -3.943 8.751 6.731 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.908 8.397 5.962 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.096 9.817 7.543 1.00 20.67 N ATOM 0 H GLN A 49 0.224 8.672 7.438 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.753 6.639 5.721 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.401 9.600 5.949 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -2.128 8.597 4.709 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.834 6.957 6.514 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.200 8.059 7.720 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.334 10.104 8.157 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.974 10.336 7.543 1.00 20.67 H new ATOM 794 N LEU A 50 0.467 6.998 3.477 1.00 6.51 N ATOM 795 CA LEU A 50 1.425 7.042 2.353 1.00 7.41 C ATOM 796 C LEU A 50 0.744 7.774 1.137 1.00 8.27 C ATOM 797 O LEU A 50 -0.430 7.471 0.803 1.00 8.34 O ATOM 798 CB LEU A 50 1.802 5.615 2.037 1.00 7.13 C ATOM 799 CG LEU A 50 2.422 4.819 3.224 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.882 3.445 2.719 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.607 5.622 3.811 1.00 9.11 C ATOM 0 H LEU A 50 -0.118 6.162 3.479 1.00 6.51 H new ATOM 0 HA LEU A 50 2.331 7.598 2.594 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.913 5.088 1.691 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.513 5.617 1.210 1.00 7.13 H new ATOM 0 HG LEU A 50 1.683 4.670 4.011 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.317 2.881 3.544 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.027 2.900 2.318 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.628 3.576 1.936 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.045 5.069 4.642 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.361 5.774 3.039 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.251 6.589 4.166 1.00 9.11 H new ATOM 813 N GLU A 51 1.498 8.679 0.463 1.00 9.43 N ATOM 814 CA GLU A 51 1.017 9.485 -0.598 1.00 11.90 C ATOM 815 C GLU A 51 1.174 8.917 -1.965 1.00 11.49 C ATOM 816 O GLU A 51 2.280 8.577 -2.307 1.00 9.88 O ATOM 817 CB GLU A 51 1.631 10.944 -0.494 1.00 16.56 C ATOM 818 CG GLU A 51 1.483 11.780 -1.802 1.00 26.06 C ATOM 819 CD GLU A 51 1.682 13.287 -1.528 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.661 13.943 -1.159 1.00 33.44 O ATOM 821 OE2 GLU A 51 2.780 13.826 -1.852 1.00 32.13 O ATOM 0 H GLU A 51 2.481 8.844 0.678 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.064 9.525 -0.463 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.145 11.476 0.324 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.688 10.867 -0.240 1.00 16.56 H new ATOM 0 HG2 GLU A 51 2.213 11.442 -2.537 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.496 11.613 -2.233 1.00 26.06 H new ATOM 828 N ASP A 52 0.030 8.786 -2.678 1.00 12.71 N ATOM 829 CA ASP A 52 -0.118 8.138 -3.955 1.00 16.56 C ATOM 830 C ASP A 52 1.032 8.335 -4.978 1.00 15.83 C ATOM 831 O ASP A 52 1.620 7.353 -5.460 1.00 17.21 O ATOM 832 CB ASP A 52 -1.427 8.576 -4.575 1.00 21.05 C ATOM 833 CG ASP A 52 -2.652 8.207 -3.750 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.759 8.510 -2.521 1.00 25.82 O ATOM 835 OD2 ASP A 52 -3.608 7.566 -4.291 1.00 28.37 O ATOM 0 H ASP A 52 -0.854 9.161 -2.335 1.00 12.71 H new ATOM 0 HA ASP A 52 -0.092 7.072 -3.731 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.408 9.657 -4.716 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.518 8.127 -5.564 1.00 21.05 H new ATOM 840 N GLY A 53 1.417 9.597 -5.217 1.00 15.00 N ATOM 841 CA GLY A 53 2.655 9.989 -5.963 1.00 11.77 C ATOM 842 C GLY A 53 4.060 9.817 -5.411 1.00 11.10 C ATOM 843 O GLY A 53 4.922 10.182 -6.188 1.00 11.25 O ATOM 0 H GLY A 53 0.876 10.401 -4.897 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.628 9.445 -6.907 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.547 11.047 -6.201 1.00 11.77 H new ATOM 847 N ARG A 54 4.330 9.294 -4.154 1.00 8.53 N ATOM 848 CA ARG A 54 5.551 8.973 -3.667 1.00 9.05 C ATOM 849 C ARG A 54 6.011 7.603 -4.058 1.00 8.96 C ATOM 850 O ARG A 54 5.242 6.694 -4.144 1.00 11.60 O ATOM 851 CB ARG A 54 5.554 9.033 -2.138 1.00 7.97 C ATOM 852 CG ARG A 54 5.282 10.435 -1.574 1.00 9.62 C ATOM 853 CD ARG A 54 6.067 11.590 -2.181 1.00 12.20 C ATOM 854 NE ARG A 54 5.494 12.855 -1.747 1.00 18.23 N ATOM 855 CZ ARG A 54 6.054 14.071 -1.996 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.301 14.174 -2.483 1.00 25.50 N ATOM 857 NH2 ARG A 54 5.291 15.143 -1.695 1.00 23.38 N ATOM 0 H ARG A 54 3.586 9.108 -3.482 1.00 8.53 H new ATOM 0 HA ARG A 54 6.231 9.706 -4.101 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.801 8.345 -1.755 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.520 8.685 -1.772 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.220 10.648 -1.694 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.484 10.414 -0.503 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.112 11.531 -1.878 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.046 11.525 -3.269 1.00 12.20 H new ATOM 0 HE ARG A 54 4.619 12.829 -1.224 1.00 18.23 H new ATOM 0 HH11 ARG A 54 7.846 13.333 -2.673 1.00 25.50 H new ATOM 0 HH12 ARG A 54 7.704 15.094 -2.663 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.357 15.011 -1.306 1.00 23.38 H new ATOM 0 HH22 ARG A 54 5.648 16.085 -1.856 1.00 23.38 H new ATOM 871 N THR A 55 7.340 7.427 -4.261 1.00 9.05 N ATOM 872 CA THR A 55 7.885 6.029 -4.368 1.00 9.03 C ATOM 873 C THR A 55 8.071 5.393 -3.026 1.00 8.15 C ATOM 874 O THR A 55 7.982 6.065 -1.984 1.00 5.91 O ATOM 875 CB THR A 55 9.156 5.911 -5.215 1.00 11.15 C ATOM 876 OG1 THR A 55 10.273 6.548 -4.571 1.00 11.95 O ATOM 877 CG2 THR A 55 9.059 6.676 -6.547 1.00 11.71 C ATOM 0 H THR A 55 8.026 8.176 -4.351 1.00 9.05 H new ATOM 0 HA THR A 55 7.117 5.474 -4.907 1.00 9.03 H new ATOM 0 HB THR A 55 9.278 4.837 -5.358 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.084 6.021 -4.726 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.988 6.556 -7.104 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.230 6.280 -7.134 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.890 7.734 -6.347 1.00 11.71 H new ATOM 885 N LEU A 56 8.215 4.078 -3.082 1.00 6.91 N ATOM 886 CA LEU A 56 8.398 3.196 -1.926 1.00 8.29 C ATOM 887 C LEU A 56 9.678 3.597 -1.243 1.00 8.05 C ATOM 888 O LEU A 56 9.764 3.862 -0.066 1.00 10.17 O ATOM 889 CB LEU A 56 8.421 1.763 -2.290 1.00 6.60 C ATOM 890 CG LEU A 56 7.008 1.196 -2.649 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.068 -0.112 -3.412 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.062 1.089 -1.391 1.00 8.64 C ATOM 0 H LEU A 56 8.208 3.570 -3.966 1.00 6.91 H new ATOM 0 HA LEU A 56 7.545 3.312 -1.257 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.089 1.621 -3.140 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.835 1.190 -1.460 1.00 6.60 H new ATOM 0 HG LEU A 56 6.566 1.929 -3.324 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.056 -0.452 -3.631 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.611 0.036 -4.346 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.581 -0.862 -2.809 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.095 0.690 -1.696 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.512 0.425 -0.653 1.00 8.64 H new ATOM 0 HD23 LEU A 56 5.925 2.078 -0.954 1.00 8.64 H new ATOM 904 N SER A 57 10.729 3.884 -2.070 1.00 8.92 N ATOM 905 CA SER A 57 12.033 4.442 -1.651 1.00 9.00 C ATOM 906 C SER A 57 11.919 5.849 -0.975 1.00 9.44 C ATOM 907 O SER A 57 12.686 6.138 -0.040 1.00 10.91 O ATOM 908 CB SER A 57 12.991 4.549 -2.923 1.00 10.32 C ATOM 909 OG SER A 57 12.456 5.275 -4.002 1.00 13.59 O ATOM 0 H SER A 57 10.680 3.725 -3.076 1.00 8.92 H new ATOM 0 HA SER A 57 12.442 3.763 -0.903 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.927 5.016 -2.617 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.233 3.543 -3.264 1.00 10.32 H new ATOM 0 HG SER A 57 13.104 5.294 -4.737 1.00 13.59 H new ATOM 915 N ASP A 58 11.012 6.743 -1.369 1.00 9.11 N ATOM 916 CA ASP A 58 10.798 8.056 -0.784 1.00 7.91 C ATOM 917 C ASP A 58 10.137 7.991 0.580 1.00 9.12 C ATOM 918 O ASP A 58 10.251 8.885 1.376 1.00 8.61 O ATOM 919 CB ASP A 58 10.132 9.026 -1.849 1.00 8.41 C ATOM 920 CG ASP A 58 10.585 10.401 -1.568 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.815 10.659 -1.597 1.00 11.70 O ATOM 922 OD2 ASP A 58 9.782 11.304 -1.211 1.00 10.05 O ATOM 0 H ASP A 58 10.377 6.556 -2.145 1.00 9.11 H new ATOM 0 HA ASP A 58 11.760 8.511 -0.547 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.415 8.732 -2.860 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.045 8.965 -1.791 1.00 8.41 H new ATOM 927 N TYR A 59 9.516 6.795 0.868 1.00 7.97 N ATOM 928 CA TYR A 59 9.127 6.462 2.208 1.00 8.45 C ATOM 929 C TYR A 59 10.064 5.435 2.863 1.00 10.98 C ATOM 930 O TYR A 59 9.757 4.953 3.933 1.00 12.95 O ATOM 931 CB TYR A 59 7.672 5.795 2.302 1.00 7.94 C ATOM 932 CG TYR A 59 6.709 6.871 2.199 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.703 7.893 3.223 1.00 4.59 C ATOM 934 CD2 TYR A 59 5.812 7.065 1.111 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.873 9.014 3.125 1.00 5.39 C ATOM 936 CE2 TYR A 59 4.931 8.161 1.090 1.00 6.52 C ATOM 937 CZ TYR A 59 4.862 9.109 2.168 1.00 6.76 C ATOM 938 OH TYR A 59 3.973 10.185 2.135 1.00 7.63 O ATOM 0 H TYR A 59 9.295 6.083 0.172 1.00 7.97 H new ATOM 0 HA TYR A 59 9.157 7.426 2.716 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.527 5.069 1.502 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.553 5.259 3.244 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.352 7.788 4.080 1.00 4.59 H new ATOM 0 HD2 TYR A 59 5.808 6.362 0.291 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.019 9.834 3.813 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.285 8.295 0.235 1.00 6.52 H new ATOM 0 HH TYR A 59 4.417 10.987 2.483 1.00 7.63 H new ATOM 948 N ASN A 60 11.202 5.046 2.279 1.00 12.38 N ATOM 949 CA ASN A 60 12.162 4.186 2.918 1.00 13.94 C ATOM 950 C ASN A 60 11.784 2.749 3.210 1.00 14.16 C ATOM 951 O ASN A 60 12.308 2.147 4.114 1.00 14.26 O ATOM 952 CB ASN A 60 12.823 4.947 4.090 1.00 19.23 C ATOM 953 CG ASN A 60 13.419 6.225 3.612 1.00 22.65 C ATOM 954 OD1 ASN A 60 12.991 7.271 4.029 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.436 6.125 2.731 1.00 24.09 N ATOM 0 H ASN A 60 11.471 5.331 1.338 1.00 12.38 H new ATOM 0 HA ASN A 60 12.904 3.972 2.149 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.082 5.151 4.863 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.595 4.326 4.545 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.890 6.968 2.379 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.751 5.207 2.418 1.00 24.09 H new ATOM 962 N ILE A 61 10.840 2.152 2.442 1.00 11.08 N ATOM 963 CA ILE A 61 10.295 0.831 2.717 1.00 11.78 C ATOM 964 C ILE A 61 11.185 -0.301 2.082 1.00 13.74 C ATOM 965 O ILE A 61 11.351 -0.348 0.858 1.00 14.60 O ATOM 966 CB ILE A 61 8.836 0.762 2.242 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.062 1.944 2.790 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.322 -0.689 2.607 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.579 2.022 2.310 1.00 11.42 C ATOM 0 H ILE A 61 10.443 2.590 1.611 1.00 11.08 H new ATOM 0 HA ILE A 61 10.307 0.660 3.793 1.00 11.78 H new ATOM 0 HB ILE A 61 8.700 0.872 1.166 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.077 1.899 3.879 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.573 2.863 2.502 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.284 -0.798 2.291 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.936 -1.431 2.097 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.391 -0.839 3.684 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.100 2.897 2.749 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.552 2.101 1.223 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.048 1.123 2.622 1.00 11.42 H new ATOM 981 N GLN A 62 11.862 -1.145 2.895 1.00 13.97 N ATOM 982 CA GLN A 62 12.802 -2.194 2.396 1.00 15.52 C ATOM 983 C GLN A 62 12.122 -3.580 2.416 1.00 13.94 C ATOM 984 O GLN A 62 10.973 -3.727 2.761 1.00 12.15 O ATOM 985 CB GLN A 62 14.044 -2.333 3.256 1.00 19.53 C ATOM 986 CG GLN A 62 15.017 -1.075 3.144 1.00 26.38 C ATOM 987 CD GLN A 62 16.379 -1.216 3.906 1.00 30.61 C ATOM 988 OE1 GLN A 62 17.250 -2.050 3.642 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.670 -0.313 4.882 1.00 32.71 N ATOM 0 H GLN A 62 11.778 -1.124 3.911 1.00 13.97 H new ATOM 0 HA GLN A 62 13.078 -1.878 1.390 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.747 -2.465 4.296 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.585 -3.232 2.962 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.226 -0.890 2.090 1.00 26.38 H new ATOM 0 HG3 GLN A 62 14.495 -0.197 3.525 1.00 26.38 H new ATOM 0 HE21 GLN A 62 15.985 0.398 5.139 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.573 -0.347 5.356 1.00 32.71 H new ATOM 998 N LYS A 63 12.827 -4.645 2.004 1.00 11.73 N ATOM 999 CA LYS A 63 12.341 -6.064 1.887 1.00 11.97 C ATOM 1000 C LYS A 63 11.750 -6.638 3.155 1.00 10.41 C ATOM 1001 O LYS A 63 12.232 -6.437 4.263 1.00 9.59 O ATOM 1002 CB LYS A 63 13.417 -6.979 1.297 1.00 13.73 C ATOM 1003 CG LYS A 63 14.613 -7.119 2.209 1.00 16.98 C ATOM 1004 CD LYS A 63 15.745 -7.858 1.471 1.00 20.19 C ATOM 1005 CE LYS A 63 17.010 -8.209 2.239 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.826 -9.151 1.451 1.00 25.97 N ATOM 0 H LYS A 63 13.804 -4.555 1.725 1.00 11.73 H new ATOM 0 HA LYS A 63 11.505 -6.019 1.189 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.990 -7.964 1.108 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.741 -6.582 0.335 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.956 -6.135 2.529 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.334 -7.667 3.109 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.331 -8.785 1.075 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.036 -7.248 0.616 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.582 -7.305 2.449 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.752 -8.653 3.200 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.690 -9.388 1.980 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.280 -10.018 1.273 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 18.085 -8.712 0.544 1.00 25.97 H new ATOM 1020 N GLU A 64 10.701 -7.419 3.011 1.00 10.04 N ATOM 1021 CA GLU A 64 10.103 -8.163 4.080 1.00 10.94 C ATOM 1022 C GLU A 64 9.391 -7.241 5.143 1.00 9.74 C ATOM 1023 O GLU A 64 9.228 -7.637 6.292 1.00 9.42 O ATOM 1024 CB GLU A 64 11.056 -9.250 4.725 1.00 18.31 C ATOM 1025 CG GLU A 64 11.582 -10.307 3.728 1.00 24.16 C ATOM 1026 CD GLU A 64 12.394 -11.382 4.306 1.00 29.00 C ATOM 1027 OE1 GLU A 64 13.238 -10.991 5.169 1.00 32.61 O ATOM 1028 OE2 GLU A 64 12.338 -12.565 3.875 1.00 31.72 O ATOM 0 H GLU A 64 10.232 -7.553 2.115 1.00 10.04 H new ATOM 0 HA GLU A 64 9.310 -8.746 3.611 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.906 -8.745 5.183 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.518 -9.758 5.525 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.729 -10.755 3.219 1.00 24.16 H new ATOM 0 HG3 GLU A 64 12.175 -9.798 2.968 1.00 24.16 H new ATOM 1035 N SER A 65 8.894 -6.098 4.581 1.00 6.85 N ATOM 1036 CA SER A 65 8.221 -5.081 5.300 1.00 6.90 C ATOM 1037 C SER A 65 6.742 -5.250 5.324 1.00 4.72 C ATOM 1038 O SER A 65 6.161 -5.917 4.492 1.00 3.91 O ATOM 1039 CB SER A 65 8.504 -3.707 4.778 1.00 7.28 C ATOM 1040 OG SER A 65 9.830 -3.423 5.203 1.00 10.56 O ATOM 0 H SER A 65 8.976 -5.896 3.585 1.00 6.85 H new ATOM 0 HA SER A 65 8.616 -5.184 6.310 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.421 -3.672 3.692 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.797 -2.979 5.176 1.00 7.28 H new ATOM 0 HG SER A 65 10.439 -3.482 4.437 1.00 10.56 H new ATOM 1046 N THR A 66 6.069 -4.625 6.296 1.00 4.48 N ATOM 1047 CA THR A 66 4.628 -4.763 6.497 1.00 3.80 C ATOM 1048 C THR A 66 3.937 -3.478 6.259 1.00 4.60 C ATOM 1049 O THR A 66 4.149 -2.461 6.933 1.00 5.33 O ATOM 1050 CB THR A 66 4.127 -5.451 7.787 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.574 -6.802 7.700 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.631 -5.518 7.790 1.00 3.40 C ATOM 0 H THR A 66 6.516 -4.004 6.970 1.00 4.48 H new ATOM 0 HA THR A 66 4.353 -5.496 5.739 1.00 3.80 H new ATOM 0 HB THR A 66 4.482 -4.913 8.666 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.286 -7.294 8.497 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.290 -6.005 8.704 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.222 -4.509 7.742 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.291 -6.089 6.926 1.00 3.40 H new ATOM 1060 N LEU A 67 2.995 -3.375 5.325 1.00 4.17 N ATOM 1061 CA LEU A 67 2.254 -2.144 5.019 1.00 3.85 C ATOM 1062 C LEU A 67 0.801 -2.381 5.322 1.00 3.80 C ATOM 1063 O LEU A 67 0.295 -3.471 5.077 1.00 5.54 O ATOM 1064 CB LEU A 67 2.254 -1.842 3.538 1.00 7.18 C ATOM 1065 CG LEU A 67 3.611 -1.180 3.047 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.793 -2.088 3.276 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.606 -0.853 1.529 1.00 11.66 C ATOM 0 H LEU A 67 2.715 -4.164 4.742 1.00 4.17 H new ATOM 0 HA LEU A 67 2.719 -1.343 5.593 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.083 -2.765 2.983 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.424 -1.174 3.308 1.00 7.18 H new ATOM 0 HG LEU A 67 3.695 -0.264 3.632 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.702 -1.598 2.926 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.884 -2.305 4.340 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.649 -3.019 2.727 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.559 -0.403 1.251 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.458 -1.771 0.960 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.797 -0.156 1.310 1.00 11.66 H new ATOM 1079 N HIS A 68 0.085 -1.396 5.952 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.246 -1.628 6.466 1.00 4.17 C ATOM 1081 C HIS A 68 -2.196 -1.075 5.364 1.00 5.32 C ATOM 1082 O HIS A 68 -2.061 0.091 4.921 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.491 -0.947 7.866 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.541 -1.399 8.934 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.777 -1.012 8.974 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.744 -2.197 10.007 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.316 -1.681 10.024 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.424 -2.419 10.690 1.00 16.30 N ATOM 0 H HIS A 68 0.432 -0.449 6.100 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.419 -2.686 6.662 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.408 0.134 7.753 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.511 -1.157 8.188 1.00 5.57 H new ATOM 0 HD1 HIS A 68 1.250 -0.360 8.348 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -1.703 -2.607 10.289 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.360 -1.623 10.294 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.253 -1.811 5.012 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.245 -1.372 4.147 1.00 3.97 C ATOM 1098 C LEU A 69 -5.495 -0.999 5.008 1.00 5.07 C ATOM 1099 O LEU A 69 -6.058 -1.791 5.805 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.718 -2.434 3.153 1.00 6.08 C ATOM 1101 CG LEU A 69 -6.007 -2.301 2.238 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.848 -1.026 1.395 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.136 -3.611 1.349 1.00 9.96 C ATOM 0 H LEU A 69 -3.407 -2.758 5.358 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.821 -0.541 3.583 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.883 -2.604 2.474 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.851 -3.349 3.730 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.924 -2.214 2.821 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.720 -0.904 0.752 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.759 -0.163 2.054 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.952 -1.106 0.780 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.019 -3.534 0.714 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.248 -3.716 0.725 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.230 -4.483 1.997 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.926 0.274 4.995 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.173 0.753 5.610 1.00 6.26 C ATOM 1117 C VAL A 70 -8.005 1.490 4.600 1.00 9.22 C ATOM 1118 O VAL A 70 -7.537 2.133 3.671 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.154 1.494 6.964 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.566 0.554 8.026 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.395 2.760 6.775 1.00 8.54 C ATOM 0 H VAL A 70 -5.399 1.020 4.542 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.621 -0.190 5.922 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.149 1.767 7.317 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.545 1.062 8.990 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.183 -0.341 8.101 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.552 0.273 7.742 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.363 3.309 7.716 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.379 2.531 6.454 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -6.886 3.369 6.016 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.352 1.255 4.549 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.297 1.700 3.540 1.00 16.06 C ATOM 1133 C LEU A 71 -11.060 2.952 3.980 1.00 18.09 C ATOM 1134 O LEU A 71 -11.447 3.139 5.139 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.276 0.590 3.356 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.585 -0.712 2.858 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.614 -1.774 2.553 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.660 -0.486 1.683 1.00 19.57 C ATOM 0 H LEU A 71 -9.813 0.708 5.276 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.760 1.948 2.625 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.785 0.394 4.300 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.039 0.893 2.640 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.950 -1.062 3.672 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -11.113 -2.677 2.206 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.183 -1.999 3.455 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.290 -1.414 1.778 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.211 -1.434 1.386 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.227 -0.075 0.848 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.875 0.214 1.968 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.309 3.853 3.066 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.639 5.217 3.325 1.00 25.83 C ATOM 1152 C ARG A 72 -12.871 5.502 2.494 1.00 27.74 C ATOM 1153 O ARG A 72 -12.821 5.304 1.304 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.448 6.063 2.816 1.00 28.49 C ATOM 1155 CG ARG A 72 -10.453 7.606 3.074 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.357 8.010 4.524 1.00 34.05 C ATOM 1157 NE ARG A 72 -10.278 9.506 4.693 1.00 35.08 N ATOM 1158 CZ ARG A 72 -10.177 10.047 5.884 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -9.880 9.370 7.003 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -10.310 11.350 5.949 1.00 35.02 N ATOM 0 H ARG A 72 -11.284 3.636 2.070 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.824 5.436 4.377 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.540 5.657 3.263 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.370 5.909 1.740 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -9.619 8.053 2.532 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.367 8.026 2.655 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -11.225 7.630 5.064 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -9.476 7.548 4.971 1.00 34.05 H new ATOM 0 HE ARG A 72 -10.303 10.107 3.869 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -9.715 8.364 6.962 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -9.819 9.861 7.895 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -10.483 11.888 5.100 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -10.241 11.825 6.849 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.936 6.122 3.065 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.061 6.757 2.454 1.00 30.76 C ATOM 1176 C LEU A 73 -14.730 7.884 1.507 1.00 32.18 C ATOM 1177 O LEU A 73 -13.690 8.600 1.680 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.209 7.131 3.452 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.653 6.016 4.430 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -17.778 6.525 5.361 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -17.144 4.787 3.635 1.00 29.11 C ATOM 0 H LEU A 73 -14.003 6.177 4.081 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.460 5.968 1.817 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -15.887 7.992 4.037 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.078 7.445 2.873 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.798 5.731 5.043 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -18.077 5.727 6.041 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -17.416 7.376 5.937 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.636 6.831 4.762 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -17.455 4.006 4.328 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.988 5.073 3.008 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -16.336 4.413 3.007 1.00 29.11 H new ATOM 1193 N ARG A 74 -15.540 8.193 0.542 1.00 33.82 N ATOM 1194 CA ARG A 74 -15.466 9.430 -0.214 1.00 35.33 C ATOM 1195 C ARG A 74 -15.709 10.682 0.659 1.00 36.22 C ATOM 1196 O ARG A 74 -16.435 10.706 1.631 1.00 36.70 O ATOM 1197 CB ARG A 74 -16.494 9.407 -1.405 1.00 36.91 C ATOM 1198 CG ARG A 74 -16.189 8.216 -2.366 1.00 38.62 C ATOM 1199 CD ARG A 74 -14.990 8.364 -3.265 1.00 39.75 C ATOM 1200 NE ARG A 74 -14.650 7.060 -3.908 1.00 41.13 N ATOM 1201 CZ ARG A 74 -13.629 6.868 -4.758 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -12.919 7.895 -5.192 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -13.375 5.606 -5.087 1.00 41.93 N ATOM 0 H ARG A 74 -16.298 7.581 0.240 1.00 33.82 H new ATOM 0 HA ARG A 74 -14.450 9.497 -0.602 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -17.508 9.318 -1.016 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -16.445 10.347 -1.954 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -16.054 7.318 -1.763 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -17.066 8.051 -2.992 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -15.194 9.111 -4.032 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -14.138 8.724 -2.688 1.00 39.75 H new ATOM 0 HE ARG A 74 -15.237 6.256 -3.685 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -13.146 8.840 -4.881 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -12.144 7.743 -5.838 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -13.943 4.853 -4.698 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -12.612 5.390 -5.729 1.00 41.93 H new ATOM 1217 N GLY A 75 -15.031 11.794 0.245 1.00 36.31 N ATOM 1218 CA GLY A 75 -15.044 13.035 1.055 1.00 36.07 C ATOM 1219 C GLY A 75 -13.701 13.468 1.621 1.00 36.16 C ATOM 1220 O GLY A 75 -13.652 14.245 2.540 1.00 36.26 O ATOM 0 H GLY A 75 -14.488 11.850 -0.617 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -15.436 13.845 0.439 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -15.740 12.899 1.883 1.00 36.07 H new ATOM 1224 N GLY A 76 -12.612 12.954 1.087 1.00 36.05 N ATOM 1225 CA GLY A 76 -11.236 13.290 1.520 1.00 36.19 C ATOM 1226 C GLY A 76 -10.903 12.389 2.660 1.00 36.20 C ATOM 1227 O GLY A 76 -10.460 12.954 3.708 1.00 0.00 O ATOM 1228 OXT GLY A 76 -11.171 11.155 2.648 1.00 0.00 O ATOM 0 H GLY A 76 -12.640 12.277 0.325 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -10.530 13.152 0.701 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -11.172 14.335 1.823 1.00 36.19 H new TER 1232 GLY A 76