USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=15 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 22 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 25 ASN : amide:sc= -0.0432 K(o=-0.043,f=-0.58) USER MOD Set 2.1: A 7 THR OG1 : rot 115:sc= 0.764 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.23 USER MOD Single : A 1 MET CE :methyl -174:sc= 0 (180deg=-0.0522) USER MOD Single : A 1 MET N :NH3+ 176:sc= 1.19 (180deg=1.17) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 162:sc= 0.291 (180deg=0.139) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 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 27 LYS NZ :NH3+ 178:sc= 1.09 (180deg=1.03) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.175 K(o=-0.17,f=-1.1) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 41 GLN : amide:sc= -0.158 K(o=-0.16,f=-3.9!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 THR OG1 : rot -66:sc= 1.25 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 90:sc= 0.192 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.052) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 105:sc= 1.26 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -13.673 1.525 -3.076 1.00 9.67 N ATOM 2 CA MET A 1 -13.393 1.970 -1.692 1.00 10.38 C ATOM 3 C MET A 1 -12.059 2.625 -1.591 1.00 9.62 C ATOM 4 O MET A 1 -11.103 2.306 -2.297 1.00 9.62 O ATOM 5 CB MET A 1 -13.605 0.879 -0.629 1.00 13.77 C ATOM 6 CG MET A 1 -12.562 -0.238 -0.701 1.00 16.29 C ATOM 7 SD MET A 1 -12.977 -1.622 0.403 1.00 17.17 S ATOM 8 CE MET A 1 -11.357 -2.354 0.030 1.00 16.11 C ATOM 0 H1 MET A 1 -14.578 1.013 -3.100 1.00 9.67 H new ATOM 0 H2 MET A 1 -13.727 2.353 -3.703 1.00 9.67 H new ATOM 0 H3 MET A 1 -12.911 0.895 -3.399 1.00 9.67 H new ATOM 0 HA MET A 1 -14.145 2.724 -1.459 1.00 10.38 H new ATOM 0 HB2 MET A 1 -13.574 1.334 0.361 1.00 13.77 H new ATOM 0 HB3 MET A 1 -14.599 0.449 -0.751 1.00 13.77 H new ATOM 0 HG2 MET A 1 -12.488 -0.601 -1.726 1.00 16.29 H new ATOM 0 HG3 MET A 1 -11.584 0.160 -0.432 1.00 16.29 H new ATOM 0 HE1 MET A 1 -11.289 -3.341 0.488 1.00 16.11 H new ATOM 0 HE2 MET A 1 -11.240 -2.447 -1.050 1.00 16.11 H new ATOM 0 HE3 MET A 1 -10.569 -1.715 0.427 1.00 16.11 H new ATOM 20 N GLN A 2 -11.913 3.567 -0.642 1.00 9.27 N ATOM 21 CA GLN A 2 -10.723 4.344 -0.483 1.00 9.07 C ATOM 22 C GLN A 2 -9.838 3.643 0.489 1.00 8.72 C ATOM 23 O GLN A 2 -10.117 3.633 1.687 1.00 8.22 O ATOM 24 CB GLN A 2 -11.052 5.732 0.092 1.00 14.46 C ATOM 25 CG GLN A 2 -11.866 6.615 -0.856 1.00 17.01 C ATOM 26 CD GLN A 2 -12.207 7.966 -0.243 1.00 20.10 C ATOM 27 OE1 GLN A 2 -11.487 8.946 -0.420 1.00 21.89 O ATOM 28 NE2 GLN A 2 -13.318 8.122 0.527 1.00 19.49 N ATOM 0 H GLN A 2 -12.643 3.795 0.033 1.00 9.27 H new ATOM 0 HA GLN A 2 -10.243 4.462 -1.455 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -11.605 5.608 1.023 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -10.121 6.242 0.340 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -11.304 6.769 -1.777 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -12.787 6.099 -1.127 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -13.938 7.329 0.695 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -13.531 9.032 0.937 1.00 19.49 H new ATOM 37 N ILE A 3 -8.695 3.082 0.056 1.00 5.87 N ATOM 38 CA ILE A 3 -7.597 2.917 0.957 1.00 5.07 C ATOM 39 C ILE A 3 -6.778 4.160 1.028 1.00 4.01 C ATOM 40 O ILE A 3 -6.800 5.022 0.151 1.00 4.61 O ATOM 41 CB ILE A 3 -6.770 1.688 0.724 1.00 6.55 C ATOM 42 CG1 ILE A 3 -6.163 1.710 -0.689 1.00 4.72 C ATOM 43 CG2 ILE A 3 -7.713 0.494 0.948 1.00 5.58 C ATOM 44 CD1 ILE A 3 -4.996 0.737 -0.854 1.00 10.83 C ATOM 0 H ILE A 3 -8.532 2.750 -0.894 1.00 5.87 H new ATOM 0 HA ILE A 3 -8.040 2.744 1.938 1.00 5.07 H new ATOM 0 HB ILE A 3 -5.921 1.625 1.405 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -6.938 1.465 -1.415 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -5.821 2.720 -0.916 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -7.166 -0.436 0.792 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -8.099 0.521 1.967 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -8.543 0.549 0.244 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -4.611 0.800 -1.872 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -4.205 0.995 -0.150 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -5.339 -0.279 -0.657 1.00 10.83 H new ATOM 56 N PHE A 4 -6.231 4.422 2.229 1.00 4.55 N ATOM 57 CA PHE A 4 -5.526 5.610 2.599 1.00 4.68 C ATOM 58 C PHE A 4 -4.201 5.101 3.052 1.00 5.30 C ATOM 59 O PHE A 4 -3.941 4.759 4.204 1.00 5.58 O ATOM 60 CB PHE A 4 -6.246 6.346 3.742 1.00 4.83 C ATOM 61 CG PHE A 4 -7.561 6.959 3.406 1.00 7.97 C ATOM 62 CD1 PHE A 4 -7.666 7.695 2.250 1.00 8.34 C ATOM 63 CD2 PHE A 4 -8.644 6.793 4.237 1.00 6.69 C ATOM 64 CE1 PHE A 4 -8.862 8.276 1.901 1.00 10.61 C ATOM 65 CE2 PHE A 4 -9.866 7.298 3.861 1.00 9.10 C ATOM 66 CZ PHE A 4 -9.951 8.042 2.707 1.00 8.90 C ATOM 0 H PHE A 4 -6.286 3.753 2.997 1.00 4.55 H new ATOM 0 HA PHE A 4 -5.452 6.329 1.783 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -6.396 5.643 4.561 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -5.587 7.131 4.112 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -6.803 7.818 1.612 1.00 8.34 H new ATOM 0 HD2 PHE A 4 -8.536 6.271 5.176 1.00 6.69 H new ATOM 0 HE1 PHE A 4 -8.944 8.897 1.021 1.00 10.61 H new ATOM 0 HE2 PHE A 4 -10.745 7.114 4.461 1.00 9.10 H new ATOM 0 HZ PHE A 4 -10.907 8.457 2.424 1.00 8.90 H new ATOM 76 N VAL A 5 -3.280 4.995 2.078 1.00 4.44 N ATOM 77 CA VAL A 5 -1.940 4.543 2.289 1.00 3.87 C ATOM 78 C VAL A 5 -1.164 5.699 2.820 1.00 4.93 C ATOM 79 O VAL A 5 -0.939 6.699 2.141 1.00 6.84 O ATOM 80 CB VAL A 5 -1.425 4.189 0.926 1.00 2.99 C ATOM 81 CG1 VAL A 5 0.011 3.651 1.043 1.00 5.28 C ATOM 82 CG2 VAL A 5 -2.311 3.064 0.367 1.00 9.13 C ATOM 0 H VAL A 5 -3.476 5.233 1.106 1.00 4.44 H new ATOM 0 HA VAL A 5 -1.868 3.701 2.978 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.439 5.067 0.281 1.00 2.99 H new ATOM 0 HG11 VAL A 5 0.385 3.394 0.052 1.00 5.28 H new ATOM 0 HG12 VAL A 5 0.651 4.415 1.485 1.00 5.28 H new ATOM 0 HG13 VAL A 5 0.016 2.763 1.675 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -1.960 2.784 -0.626 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -2.260 2.198 1.027 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -3.342 3.411 0.303 1.00 9.13 H new ATOM 92 N LYS A 6 -0.529 5.577 4.000 1.00 6.04 N ATOM 93 CA LYS A 6 0.136 6.621 4.717 1.00 6.12 C ATOM 94 C LYS A 6 1.603 6.370 4.786 1.00 6.57 C ATOM 95 O LYS A 6 2.173 5.385 5.253 1.00 5.76 O ATOM 96 CB LYS A 6 -0.457 6.616 6.136 1.00 7.45 C ATOM 97 CG LYS A 6 0.154 7.626 7.109 1.00 11.12 C ATOM 98 CD LYS A 6 -0.470 9.012 6.936 1.00 14.54 C ATOM 99 CE LYS A 6 -1.399 9.381 8.094 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.608 9.717 9.299 1.00 20.55 N ATOM 0 H LYS A 6 -0.477 4.682 4.487 1.00 6.04 H new ATOM 0 HA LYS A 6 -0.007 7.580 4.219 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.527 6.809 6.064 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -0.341 5.617 6.556 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.006 7.283 8.133 1.00 11.12 H new ATOM 0 HG3 LYS A 6 1.230 7.686 6.946 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.322 9.757 6.857 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.030 9.042 6.001 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -2.024 10.229 7.812 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -2.069 8.549 8.311 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.251 9.966 10.078 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.031 8.897 9.575 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.014 10.525 9.092 1.00 20.55 H new ATOM 114 N THR A 7 2.414 7.287 4.228 1.00 7.41 N ATOM 115 CA THR A 7 3.836 7.301 4.083 1.00 7.48 C ATOM 116 C THR A 7 4.546 7.671 5.340 1.00 8.75 C ATOM 117 O THR A 7 3.949 8.234 6.257 1.00 8.58 O ATOM 118 CB THR A 7 4.346 8.070 2.901 1.00 9.61 C ATOM 119 OG1 THR A 7 4.377 9.468 3.151 1.00 11.78 O ATOM 120 CG2 THR A 7 3.654 7.803 1.554 1.00 9.17 C ATOM 0 H THR A 7 2.011 8.133 3.825 1.00 7.41 H new ATOM 0 HA THR A 7 4.083 6.262 3.866 1.00 7.48 H new ATOM 0 HB THR A 7 5.357 7.678 2.785 1.00 9.61 H new ATOM 0 HG1 THR A 7 5.306 9.781 3.144 1.00 11.78 H new ATOM 0 HG21 THR A 7 4.113 8.419 0.781 1.00 9.17 H new ATOM 0 HG22 THR A 7 3.762 6.751 1.292 1.00 9.17 H new ATOM 0 HG23 THR A 7 2.595 8.050 1.634 1.00 9.17 H new ATOM 128 N LEU A 8 5.850 7.371 5.471 1.00 9.84 N ATOM 129 CA LEU A 8 6.464 7.647 6.733 1.00 14.15 C ATOM 130 C LEU A 8 6.777 9.101 6.831 1.00 17.37 C ATOM 131 O LEU A 8 6.932 9.663 7.914 1.00 17.01 O ATOM 132 CB LEU A 8 7.773 6.848 6.850 1.00 16.63 C ATOM 133 CG LEU A 8 7.726 5.339 7.144 1.00 18.88 C ATOM 134 CD1 LEU A 8 9.144 4.777 6.945 1.00 18.59 C ATOM 135 CD2 LEU A 8 7.159 5.013 8.535 1.00 19.31 C ATOM 0 H LEU A 8 6.449 6.963 4.753 1.00 9.84 H new ATOM 0 HA LEU A 8 5.781 7.363 7.533 1.00 14.15 H new ATOM 0 HB2 LEU A 8 8.319 6.980 5.916 1.00 16.63 H new ATOM 0 HB3 LEU A 8 8.369 7.313 7.635 1.00 16.63 H new ATOM 0 HG LEU A 8 7.034 4.860 6.451 1.00 18.88 H new ATOM 0 HD11 LEU A 8 9.142 3.706 7.147 1.00 18.59 H new ATOM 0 HD12 LEU A 8 9.464 4.952 5.918 1.00 18.59 H new ATOM 0 HD13 LEU A 8 9.832 5.274 7.629 1.00 18.59 H new ATOM 0 HD21 LEU A 8 7.152 3.933 8.681 1.00 19.31 H new ATOM 0 HD22 LEU A 8 7.781 5.479 9.300 1.00 19.31 H new ATOM 0 HD23 LEU A 8 6.141 5.396 8.612 1.00 19.31 H new ATOM 147 N THR A 9 6.895 9.838 5.713 1.00 18.33 N ATOM 148 CA THR A 9 7.051 11.260 5.715 1.00 19.24 C ATOM 149 C THR A 9 5.829 12.007 6.126 1.00 19.48 C ATOM 150 O THR A 9 5.946 12.916 6.947 1.00 23.14 O ATOM 151 CB THR A 9 7.478 11.836 4.397 1.00 18.97 C ATOM 152 OG1 THR A 9 6.756 11.342 3.279 1.00 20.24 O ATOM 153 CG2 THR A 9 8.942 11.400 4.217 1.00 19.70 C ATOM 0 H THR A 9 6.882 9.432 4.777 1.00 18.33 H new ATOM 0 HA THR A 9 7.840 11.393 6.455 1.00 19.24 H new ATOM 0 HB THR A 9 7.310 12.913 4.425 1.00 18.97 H new ATOM 0 HG1 THR A 9 7.091 11.765 2.461 1.00 20.24 H new ATOM 0 HG21 THR A 9 9.323 11.786 3.271 1.00 19.70 H new ATOM 0 HG22 THR A 9 9.542 11.793 5.038 1.00 19.70 H new ATOM 0 HG23 THR A 9 9.000 10.312 4.214 1.00 19.70 H new ATOM 161 N GLY A 10 4.634 11.631 5.638 1.00 19.43 N ATOM 162 CA GLY A 10 3.432 12.295 6.040 1.00 18.74 C ATOM 163 C GLY A 10 2.268 12.267 5.110 1.00 17.62 C ATOM 164 O GLY A 10 1.254 12.940 5.290 1.00 19.74 O ATOM 0 H GLY A 10 4.499 10.873 4.969 1.00 19.43 H new ATOM 0 HA2 GLY A 10 3.112 11.860 6.987 1.00 18.74 H new ATOM 0 HA3 GLY A 10 3.677 13.339 6.235 1.00 18.74 H new ATOM 168 N LYS A 11 2.518 11.638 3.948 1.00 13.56 N ATOM 169 CA LYS A 11 1.583 11.773 2.874 1.00 11.91 C ATOM 170 C LYS A 11 0.568 10.683 2.911 1.00 10.18 C ATOM 171 O LYS A 11 0.914 9.556 3.263 1.00 9.10 O ATOM 172 CB LYS A 11 2.289 11.689 1.510 1.00 13.43 C ATOM 173 CG LYS A 11 1.474 12.174 0.310 1.00 16.69 C ATOM 174 CD LYS A 11 2.430 12.595 -0.808 1.00 17.92 C ATOM 175 CE LYS A 11 1.830 13.211 -2.073 1.00 20.81 C ATOM 176 NZ LYS A 11 1.066 12.236 -2.883 1.00 21.93 N ATOM 0 H LYS A 11 3.334 11.057 3.754 1.00 13.56 H new ATOM 0 HA LYS A 11 1.107 12.746 2.997 1.00 11.91 H new ATOM 0 HB2 LYS A 11 3.208 12.272 1.561 1.00 13.43 H new ATOM 0 HB3 LYS A 11 2.578 10.653 1.334 1.00 13.43 H new ATOM 0 HG2 LYS A 11 0.812 11.382 -0.040 1.00 16.69 H new ATOM 0 HG3 LYS A 11 0.841 13.013 0.600 1.00 16.69 H new ATOM 0 HD2 LYS A 11 3.137 13.312 -0.390 1.00 17.92 H new ATOM 0 HD3 LYS A 11 3.004 11.717 -1.104 1.00 17.92 H new ATOM 0 HE2 LYS A 11 1.175 14.036 -1.793 1.00 20.81 H new ATOM 0 HE3 LYS A 11 2.631 13.632 -2.681 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 0.442 12.745 -3.541 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 1.726 11.640 -3.423 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 0.493 11.637 -2.255 1.00 21.93 H new ATOM 190 N THR A 12 -0.689 10.962 2.524 1.00 9.63 N ATOM 191 CA THR A 12 -1.761 10.017 2.488 1.00 9.85 C ATOM 192 C THR A 12 -2.123 9.904 1.047 1.00 11.66 C ATOM 193 O THR A 12 -2.526 10.856 0.381 1.00 12.33 O ATOM 194 CB THR A 12 -3.018 10.532 3.123 1.00 10.85 C ATOM 195 OG1 THR A 12 -2.807 10.701 4.517 1.00 10.91 O ATOM 196 CG2 THR A 12 -4.083 9.434 2.962 1.00 9.63 C ATOM 0 H THR A 12 -0.972 11.894 2.221 1.00 9.63 H new ATOM 0 HA THR A 12 -1.437 9.108 2.995 1.00 9.85 H new ATOM 0 HB THR A 12 -3.314 11.476 2.666 1.00 10.85 H new ATOM 0 HG1 THR A 12 -3.627 11.039 4.933 1.00 10.91 H new ATOM 0 HG21 THR A 12 -5.019 9.766 3.411 1.00 9.63 H new ATOM 0 HG22 THR A 12 -4.241 9.233 1.902 1.00 9.63 H new ATOM 0 HG23 THR A 12 -3.745 8.524 3.458 1.00 9.63 H new ATOM 204 N ILE A 13 -1.924 8.713 0.454 1.00 10.42 N ATOM 205 CA ILE A 13 -2.202 8.353 -0.902 1.00 11.84 C ATOM 206 C ILE A 13 -3.536 7.688 -0.920 1.00 10.55 C ATOM 207 O ILE A 13 -3.708 6.580 -0.416 1.00 11.92 O ATOM 208 CB ILE A 13 -1.140 7.432 -1.425 1.00 14.86 C ATOM 209 CG1 ILE A 13 0.276 8.019 -1.300 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.416 7.060 -2.891 1.00 17.08 C ATOM 211 CD1 ILE A 13 1.411 7.010 -1.130 1.00 16.46 C ATOM 0 H ILE A 13 -1.531 7.929 0.976 1.00 10.42 H new ATOM 0 HA ILE A 13 -2.210 9.235 -1.543 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.179 6.537 -0.804 1.00 14.86 H new ATOM 0 HG12 ILE A 13 0.479 8.617 -2.189 1.00 14.87 H new ATOM 0 HG13 ILE A 13 0.291 8.699 -0.448 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -0.634 6.391 -3.250 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -2.382 6.560 -2.964 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -1.428 7.964 -3.500 1.00 17.08 H new ATOM 0 HD11 ILE A 13 2.360 7.540 -1.053 1.00 16.46 H new ATOM 0 HD12 ILE A 13 1.246 6.426 -0.224 1.00 16.46 H new ATOM 0 HD13 ILE A 13 1.437 6.343 -1.992 1.00 16.46 H new ATOM 223 N THR A 14 -4.559 8.408 -1.414 1.00 9.39 N ATOM 224 CA THR A 14 -5.837 7.836 -1.703 1.00 9.63 C ATOM 225 C THR A 14 -5.777 7.016 -2.946 1.00 11.20 C ATOM 226 O THR A 14 -5.427 7.461 -4.038 1.00 11.63 O ATOM 227 CB THR A 14 -6.864 8.889 -1.998 1.00 10.38 C ATOM 228 OG1 THR A 14 -6.821 9.873 -0.975 1.00 16.30 O ATOM 229 CG2 THR A 14 -8.304 8.350 -2.027 1.00 11.66 C ATOM 0 H THR A 14 -4.497 9.406 -1.616 1.00 9.39 H new ATOM 0 HA THR A 14 -6.102 7.250 -0.823 1.00 9.63 H new ATOM 0 HB THR A 14 -6.621 9.284 -2.984 1.00 10.38 H new ATOM 0 HG1 THR A 14 -7.488 10.567 -1.160 1.00 16.30 H new ATOM 0 HG21 THR A 14 -8.993 9.165 -2.246 1.00 11.66 H new ATOM 0 HG22 THR A 14 -8.391 7.585 -2.798 1.00 11.66 H new ATOM 0 HG23 THR A 14 -8.550 7.917 -1.057 1.00 11.66 H new ATOM 237 N LEU A 15 -6.086 5.713 -2.829 1.00 8.29 N ATOM 238 CA LEU A 15 -6.284 4.933 -4.011 1.00 9.03 C ATOM 239 C LEU A 15 -7.579 4.236 -3.768 1.00 8.59 C ATOM 240 O LEU A 15 -7.831 3.470 -2.840 1.00 7.79 O ATOM 241 CB LEU A 15 -5.276 3.772 -4.025 1.00 11.08 C ATOM 242 CG LEU A 15 -3.807 4.192 -4.196 1.00 15.79 C ATOM 243 CD1 LEU A 15 -2.866 2.985 -4.040 1.00 15.27 C ATOM 244 CD2 LEU A 15 -3.596 4.880 -5.556 1.00 15.88 C ATOM 0 H LEU A 15 -6.196 5.212 -1.947 1.00 8.29 H new ATOM 0 HA LEU A 15 -6.216 5.551 -4.906 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -5.373 3.214 -3.093 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -5.540 3.090 -4.833 1.00 11.08 H new ATOM 0 HG LEU A 15 -3.565 4.907 -3.410 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -1.833 3.310 -4.166 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -2.992 2.551 -3.048 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -3.105 2.237 -4.796 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -2.550 5.170 -5.659 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -3.862 4.191 -6.358 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -4.226 5.767 -5.617 1.00 15.88 H new ATOM 256 N GLU A 16 -8.364 4.305 -4.859 1.00 11.04 N ATOM 257 CA GLU A 16 -9.563 3.534 -4.963 1.00 11.50 C ATOM 258 C GLU A 16 -9.342 2.149 -5.465 1.00 10.13 C ATOM 259 O GLU A 16 -9.072 1.803 -6.614 1.00 9.83 O ATOM 260 CB GLU A 16 -10.752 4.300 -5.567 1.00 17.22 C ATOM 261 CG GLU A 16 -10.686 5.813 -5.352 1.00 23.33 C ATOM 262 CD GLU A 16 -11.906 6.602 -5.807 1.00 26.99 C ATOM 263 OE1 GLU A 16 -13.004 6.374 -5.232 1.00 28.86 O ATOM 264 OE2 GLU A 16 -11.738 7.296 -6.845 1.00 28.90 O ATOM 0 H GLU A 16 -8.168 4.894 -5.668 1.00 11.04 H new ATOM 0 HA GLU A 16 -9.897 3.366 -3.939 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -10.798 4.096 -6.637 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -11.676 3.921 -5.131 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -10.529 6.003 -4.290 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -9.812 6.198 -5.877 1.00 23.33 H new ATOM 271 N VAL A 17 -9.483 1.207 -4.516 1.00 8.99 N ATOM 272 CA VAL A 17 -9.371 -0.200 -4.742 1.00 8.85 C ATOM 273 C VAL A 17 -10.680 -0.844 -4.444 1.00 8.04 C ATOM 274 O VAL A 17 -11.585 -0.209 -3.904 1.00 8.99 O ATOM 275 CB VAL A 17 -8.355 -0.731 -3.774 1.00 9.78 C ATOM 276 CG1 VAL A 17 -7.006 -0.096 -4.151 1.00 12.05 C ATOM 277 CG2 VAL A 17 -8.616 -0.456 -2.283 1.00 10.54 C ATOM 0 H VAL A 17 -9.685 1.438 -3.543 1.00 8.99 H new ATOM 0 HA VAL A 17 -9.083 -0.403 -5.773 1.00 8.85 H new ATOM 0 HB VAL A 17 -8.390 -1.817 -3.865 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -6.233 -0.454 -3.471 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -6.747 -0.372 -5.173 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -7.081 0.989 -4.076 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -7.813 -0.889 -1.687 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -8.654 0.620 -2.113 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -9.566 -0.904 -1.991 1.00 10.54 H new ATOM 287 N GLU A 18 -10.798 -2.142 -4.778 1.00 7.29 N ATOM 288 CA GLU A 18 -11.906 -3.014 -4.537 1.00 7.08 C ATOM 289 C GLU A 18 -11.460 -4.076 -3.592 1.00 6.45 C ATOM 290 O GLU A 18 -10.259 -4.302 -3.451 1.00 5.28 O ATOM 291 CB GLU A 18 -12.542 -3.550 -5.830 1.00 10.28 C ATOM 292 CG GLU A 18 -12.859 -2.476 -6.873 1.00 12.65 C ATOM 293 CD GLU A 18 -13.973 -1.541 -6.423 1.00 14.15 C ATOM 294 OE1 GLU A 18 -14.957 -1.942 -5.747 1.00 14.33 O ATOM 295 OE2 GLU A 18 -13.874 -0.428 -7.006 1.00 18.17 O ATOM 0 H GLU A 18 -10.043 -2.625 -5.264 1.00 7.29 H new ATOM 0 HA GLU A 18 -12.720 -2.457 -4.074 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -11.869 -4.283 -6.275 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -13.463 -4.076 -5.576 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -11.960 -1.894 -7.076 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -13.147 -2.956 -7.809 1.00 12.65 H new ATOM 302 N PRO A 19 -12.269 -4.803 -2.879 1.00 7.24 N ATOM 303 CA PRO A 19 -11.812 -5.674 -1.835 1.00 7.07 C ATOM 304 C PRO A 19 -11.037 -6.836 -2.353 1.00 6.65 C ATOM 305 O PRO A 19 -10.268 -7.472 -1.634 1.00 6.37 O ATOM 306 CB PRO A 19 -13.099 -6.150 -1.165 1.00 7.61 C ATOM 307 CG PRO A 19 -14.193 -5.172 -1.622 1.00 8.16 C ATOM 308 CD PRO A 19 -13.716 -4.744 -3.019 1.00 7.49 C ATOM 0 HA PRO A 19 -11.130 -5.159 -1.158 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -13.339 -7.171 -1.460 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -13.000 -6.147 -0.080 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -15.172 -5.651 -1.659 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -14.280 -4.320 -0.947 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -14.078 -5.416 -3.797 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -14.060 -3.743 -3.278 1.00 7.49 H new ATOM 316 N SER A 20 -11.258 -7.236 -3.618 1.00 6.80 N ATOM 317 CA SER A 20 -10.620 -8.333 -4.277 1.00 6.28 C ATOM 318 C SER A 20 -9.341 -7.990 -4.960 1.00 8.45 C ATOM 319 O SER A 20 -8.814 -8.859 -5.653 1.00 7.26 O ATOM 320 CB SER A 20 -11.443 -9.288 -5.158 1.00 8.57 C ATOM 321 OG SER A 20 -12.584 -9.605 -4.374 1.00 11.13 O ATOM 0 H SER A 20 -11.929 -6.759 -4.221 1.00 6.80 H new ATOM 0 HA SER A 20 -10.427 -8.924 -3.382 1.00 6.28 H new ATOM 0 HB2 SER A 20 -11.727 -8.815 -6.098 1.00 8.57 H new ATOM 0 HB3 SER A 20 -10.875 -10.183 -5.411 1.00 8.57 H new ATOM 0 HG SER A 20 -13.165 -10.216 -4.874 1.00 11.13 H new ATOM 327 N ASP A 21 -8.914 -6.714 -4.958 1.00 7.50 N ATOM 328 CA ASP A 21 -7.647 -6.298 -5.474 1.00 7.70 C ATOM 329 C ASP A 21 -6.476 -6.671 -4.633 1.00 7.08 C ATOM 330 O ASP A 21 -6.461 -6.993 -3.446 1.00 8.11 O ATOM 331 CB ASP A 21 -7.633 -4.767 -5.620 1.00 11.00 C ATOM 332 CG ASP A 21 -8.428 -4.231 -6.802 1.00 15.32 C ATOM 333 OD1 ASP A 21 -8.534 -4.893 -7.869 1.00 14.36 O ATOM 334 OD2 ASP A 21 -8.913 -3.080 -6.637 1.00 18.03 O ATOM 0 H ASP A 21 -9.471 -5.945 -4.584 1.00 7.50 H new ATOM 0 HA ASP A 21 -7.543 -6.818 -6.426 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -8.027 -4.325 -4.705 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -6.599 -4.435 -5.715 1.00 11.00 H new ATOM 339 N THR A 22 -5.330 -6.695 -5.336 1.00 5.37 N ATOM 340 CA THR A 22 -4.073 -7.088 -4.779 1.00 6.01 C ATOM 341 C THR A 22 -3.224 -5.963 -4.297 1.00 8.01 C ATOM 342 O THR A 22 -3.270 -4.859 -4.838 1.00 8.11 O ATOM 343 CB THR A 22 -3.262 -8.144 -5.471 1.00 8.92 C ATOM 344 OG1 THR A 22 -2.798 -7.651 -6.719 1.00 10.22 O ATOM 345 CG2 THR A 22 -4.109 -9.407 -5.698 1.00 9.65 C ATOM 0 H THR A 22 -5.276 -6.433 -6.320 1.00 5.37 H new ATOM 0 HA THR A 22 -4.454 -7.626 -3.911 1.00 6.01 H new ATOM 0 HB THR A 22 -2.410 -8.400 -4.841 1.00 8.92 H new ATOM 0 HG1 THR A 22 -2.268 -8.343 -7.167 1.00 10.22 H new ATOM 0 HG21 THR A 22 -3.507 -10.164 -6.201 1.00 9.65 H new ATOM 0 HG22 THR A 22 -4.450 -9.794 -4.738 1.00 9.65 H new ATOM 0 HG23 THR A 22 -4.972 -9.160 -6.317 1.00 9.65 H new ATOM 353 N ILE A 23 -2.399 -6.206 -3.263 1.00 8.32 N ATOM 354 CA ILE A 23 -1.433 -5.278 -2.763 1.00 9.92 C ATOM 355 C ILE A 23 -0.406 -5.084 -3.825 1.00 10.01 C ATOM 356 O ILE A 23 -0.007 -3.946 -4.067 1.00 8.71 O ATOM 357 CB ILE A 23 -0.854 -5.626 -1.423 1.00 10.78 C ATOM 358 CG1 ILE A 23 -1.919 -5.561 -0.315 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.325 -4.725 -1.020 1.00 10.90 C ATOM 360 CD1 ILE A 23 -2.655 -6.872 -0.042 1.00 12.30 C ATOM 0 H ILE A 23 -2.406 -7.089 -2.753 1.00 8.32 H new ATOM 0 HA ILE A 23 -1.935 -4.334 -2.550 1.00 9.92 H new ATOM 0 HB ILE A 23 -0.485 -6.646 -1.529 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -1.441 -5.233 0.608 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -2.652 -4.800 -0.582 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.698 -5.029 -0.042 1.00 10.90 H new ATOM 0 HG22 ILE A 23 1.123 -4.818 -1.757 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -0.008 -3.688 -0.975 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -3.384 -6.721 0.755 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -3.169 -7.196 -0.947 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -1.938 -7.635 0.261 1.00 12.30 H new ATOM 372 N GLU A 24 0.000 -6.103 -4.603 1.00 9.54 N ATOM 373 CA GLU A 24 0.820 -5.880 -5.754 1.00 11.81 C ATOM 374 C GLU A 24 0.304 -4.822 -6.667 1.00 11.14 C ATOM 375 O GLU A 24 1.082 -3.938 -7.022 1.00 10.62 O ATOM 376 CB GLU A 24 0.972 -7.213 -6.505 1.00 19.24 C ATOM 377 CG GLU A 24 1.844 -7.072 -7.754 1.00 27.76 C ATOM 378 CD GLU A 24 1.953 -8.411 -8.470 1.00 32.92 C ATOM 379 OE1 GLU A 24 2.708 -9.278 -7.954 1.00 34.80 O ATOM 380 OE2 GLU A 24 1.198 -8.614 -9.458 1.00 36.51 O ATOM 0 H GLU A 24 -0.239 -7.080 -4.436 1.00 9.54 H new ATOM 0 HA GLU A 24 1.785 -5.512 -5.405 1.00 11.81 H new ATOM 0 HB2 GLU A 24 1.410 -7.956 -5.839 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -0.013 -7.582 -6.791 1.00 19.24 H new ATOM 0 HG2 GLU A 24 1.415 -6.326 -8.424 1.00 27.76 H new ATOM 0 HG3 GLU A 24 2.837 -6.718 -7.476 1.00 27.76 H new ATOM 387 N ASN A 25 -0.982 -4.727 -7.050 1.00 9.43 N ATOM 388 CA ASN A 25 -1.561 -3.711 -7.872 1.00 10.96 C ATOM 389 C ASN A 25 -1.957 -2.500 -7.100 1.00 9.68 C ATOM 390 O ASN A 25 -2.370 -1.503 -7.691 1.00 9.33 O ATOM 391 CB ASN A 25 -2.834 -4.272 -8.528 1.00 16.78 C ATOM 392 CG ASN A 25 -2.359 -5.265 -9.578 1.00 22.31 C ATOM 393 OD1 ASN A 25 -1.402 -5.010 -10.309 1.00 25.66 O ATOM 394 ND2 ASN A 25 -2.933 -6.495 -9.487 1.00 24.70 N ATOM 0 H ASN A 25 -1.672 -5.419 -6.759 1.00 9.43 H new ATOM 0 HA ASN A 25 -0.806 -3.423 -8.603 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -3.472 -4.759 -7.790 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -3.423 -3.475 -8.982 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -2.571 -7.269 -10.044 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -3.725 -6.643 -8.862 1.00 24.70 H new ATOM 401 N VAL A 26 -1.647 -2.348 -5.800 1.00 6.52 N ATOM 402 CA VAL A 26 -1.587 -1.133 -5.050 1.00 5.53 C ATOM 403 C VAL A 26 -0.309 -0.456 -5.407 1.00 4.42 C ATOM 404 O VAL A 26 -0.303 0.653 -5.939 1.00 3.40 O ATOM 405 CB VAL A 26 -1.895 -1.269 -3.588 1.00 3.86 C ATOM 406 CG1 VAL A 26 -1.437 -0.063 -2.751 1.00 7.25 C ATOM 407 CG2 VAL A 26 -3.372 -1.698 -3.571 1.00 8.12 C ATOM 0 H VAL A 26 -1.417 -3.156 -5.221 1.00 6.52 H new ATOM 0 HA VAL A 26 -2.410 -0.477 -5.333 1.00 5.53 H new ATOM 0 HB VAL A 26 -1.316 -2.024 -3.057 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -1.691 -0.229 -1.704 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -0.358 0.058 -2.847 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -1.936 0.838 -3.107 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -3.702 -1.827 -2.540 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -3.979 -0.932 -4.053 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -3.483 -2.640 -4.108 1.00 8.12 H new ATOM 417 N LYS A 27 0.816 -1.145 -5.146 1.00 2.64 N ATOM 418 CA LYS A 27 2.134 -0.715 -5.496 1.00 4.14 C ATOM 419 C LYS A 27 2.343 -0.137 -6.853 1.00 5.58 C ATOM 420 O LYS A 27 3.071 0.840 -7.022 1.00 4.11 O ATOM 421 CB LYS A 27 3.160 -1.852 -5.358 1.00 3.97 C ATOM 422 CG LYS A 27 3.001 -2.659 -4.067 1.00 7.45 C ATOM 423 CD LYS A 27 4.194 -3.520 -3.647 1.00 9.02 C ATOM 424 CE LYS A 27 4.626 -4.353 -4.856 1.00 12.90 C ATOM 425 NZ LYS A 27 5.538 -5.354 -4.260 1.00 15.47 N ATOM 0 H LYS A 27 0.806 -2.046 -4.668 1.00 2.64 H new ATOM 0 HA LYS A 27 2.276 0.095 -4.780 1.00 4.14 H new ATOM 0 HB2 LYS A 27 3.065 -2.523 -6.212 1.00 3.97 H new ATOM 0 HB3 LYS A 27 4.165 -1.431 -5.394 1.00 3.97 H new ATOM 0 HG2 LYS A 27 2.779 -1.965 -3.256 1.00 7.45 H new ATOM 0 HG3 LYS A 27 2.133 -3.309 -4.176 1.00 7.45 H new ATOM 0 HD2 LYS A 27 5.016 -2.891 -3.304 1.00 9.02 H new ATOM 0 HD3 LYS A 27 3.921 -4.169 -2.815 1.00 9.02 H new ATOM 0 HE2 LYS A 27 3.774 -4.824 -5.347 1.00 12.90 H new ATOM 0 HE3 LYS A 27 5.130 -3.744 -5.607 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 5.870 -6.005 -5.000 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 6.353 -4.870 -3.833 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 5.032 -5.892 -3.528 1.00 15.47 H new ATOM 439 N ALA A 28 1.706 -0.734 -7.877 1.00 6.61 N ATOM 440 CA ALA A 28 1.599 -0.286 -9.230 1.00 7.74 C ATOM 441 C ALA A 28 1.159 1.123 -9.436 1.00 9.17 C ATOM 442 O ALA A 28 1.710 1.853 -10.258 1.00 11.45 O ATOM 443 CB ALA A 28 0.445 -1.159 -9.750 1.00 7.68 C ATOM 0 H ALA A 28 1.218 -1.619 -7.740 1.00 6.61 H new ATOM 0 HA ALA A 28 2.578 -0.351 -9.704 1.00 7.74 H new ATOM 0 HB1 ALA A 28 0.249 -0.919 -10.795 1.00 7.68 H new ATOM 0 HB2 ALA A 28 0.717 -2.211 -9.664 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.451 -0.967 -9.160 1.00 7.68 H new ATOM 449 N LYS A 29 0.090 1.585 -8.764 1.00 8.96 N ATOM 450 CA LYS A 29 -0.468 2.887 -8.965 1.00 7.90 C ATOM 451 C LYS A 29 0.404 3.880 -8.276 1.00 6.92 C ATOM 452 O LYS A 29 0.638 5.008 -8.708 1.00 6.87 O ATOM 453 CB LYS A 29 -1.924 2.960 -8.477 1.00 10.28 C ATOM 454 CG LYS A 29 -2.836 1.783 -8.827 1.00 14.94 C ATOM 455 CD LYS A 29 -4.345 1.897 -8.606 1.00 19.69 C ATOM 456 CE LYS A 29 -4.981 0.553 -8.244 1.00 22.63 C ATOM 457 NZ LYS A 29 -5.145 -0.329 -9.421 1.00 24.98 N ATOM 0 H LYS A 29 -0.402 1.036 -8.059 1.00 8.96 H new ATOM 0 HA LYS A 29 -0.500 3.114 -10.031 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -1.912 3.068 -7.392 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -2.372 3.867 -8.883 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -2.679 1.552 -9.881 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -2.488 0.922 -8.257 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -4.540 2.615 -7.810 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -4.814 2.287 -9.509 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -4.363 0.050 -7.500 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -5.954 0.727 -7.785 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -5.579 -1.226 -9.125 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -5.756 0.137 -10.121 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -4.215 -0.518 -9.845 1.00 24.98 H new ATOM 471 N ILE A 30 1.074 3.524 -7.166 1.00 4.57 N ATOM 472 CA ILE A 30 2.020 4.341 -6.471 1.00 5.58 C ATOM 473 C ILE A 30 3.286 4.537 -7.233 1.00 7.26 C ATOM 474 O ILE A 30 3.976 5.554 -7.208 1.00 9.46 O ATOM 475 CB ILE A 30 2.209 3.672 -5.142 1.00 5.36 C ATOM 476 CG1 ILE A 30 0.868 3.513 -4.406 1.00 2.94 C ATOM 477 CG2 ILE A 30 3.241 4.522 -4.381 1.00 2.78 C ATOM 478 CD1 ILE A 30 1.028 2.843 -3.042 1.00 2.00 C ATOM 0 H ILE A 30 0.948 2.612 -6.728 1.00 4.57 H new ATOM 0 HA ILE A 30 1.658 5.361 -6.343 1.00 5.58 H new ATOM 0 HB ILE A 30 2.582 2.652 -5.241 1.00 5.36 H new ATOM 0 HG12 ILE A 30 0.410 4.493 -4.275 1.00 2.94 H new ATOM 0 HG13 ILE A 30 0.187 2.923 -5.020 1.00 2.94 H new ATOM 0 HG21 ILE A 30 3.422 4.083 -3.400 1.00 2.78 H new ATOM 0 HG22 ILE A 30 4.174 4.550 -4.943 1.00 2.78 H new ATOM 0 HG23 ILE A 30 2.859 5.536 -4.260 1.00 2.78 H new ATOM 0 HD11 ILE A 30 0.053 2.754 -2.564 1.00 2.00 H new ATOM 0 HD12 ILE A 30 1.460 1.851 -3.172 1.00 2.00 H new ATOM 0 HD13 ILE A 30 1.686 3.445 -2.416 1.00 2.00 H new ATOM 490 N GLN A 31 3.638 3.501 -8.014 1.00 7.06 N ATOM 491 CA GLN A 31 4.781 3.565 -8.872 1.00 8.67 C ATOM 492 C GLN A 31 4.522 4.528 -9.979 1.00 10.90 C ATOM 493 O GLN A 31 5.414 5.218 -10.470 1.00 9.63 O ATOM 494 CB GLN A 31 5.144 2.222 -9.529 1.00 9.12 C ATOM 495 CG GLN A 31 6.414 2.140 -10.378 1.00 10.76 C ATOM 496 CD GLN A 31 6.457 0.849 -11.183 1.00 13.78 C ATOM 497 OE1 GLN A 31 5.610 -0.034 -11.057 1.00 14.48 O ATOM 498 NE2 GLN A 31 7.489 0.712 -12.059 1.00 14.76 N ATOM 0 H GLN A 31 3.131 2.617 -8.052 1.00 7.06 H new ATOM 0 HA GLN A 31 5.609 3.870 -8.231 1.00 8.67 H new ATOM 0 HB2 GLN A 31 5.227 1.478 -8.737 1.00 9.12 H new ATOM 0 HB3 GLN A 31 4.305 1.925 -10.159 1.00 9.12 H new ATOM 0 HG2 GLN A 31 6.458 2.994 -11.054 1.00 10.76 H new ATOM 0 HG3 GLN A 31 7.290 2.198 -9.732 1.00 10.76 H new ATOM 0 HE21 GLN A 31 8.182 1.455 -12.150 1.00 14.76 H new ATOM 0 HE22 GLN A 31 7.569 -0.133 -12.624 1.00 14.76 H new ATOM 507 N ASP A 32 3.256 4.614 -10.423 1.00 10.93 N ATOM 508 CA ASP A 32 2.786 5.504 -11.439 1.00 14.01 C ATOM 509 C ASP A 32 2.618 6.921 -11.010 1.00 14.04 C ATOM 510 O ASP A 32 3.165 7.859 -11.588 1.00 13.39 O ATOM 511 CB ASP A 32 1.468 4.958 -12.015 1.00 18.01 C ATOM 512 CG ASP A 32 1.113 5.693 -13.300 1.00 24.33 C ATOM 513 OD1 ASP A 32 1.618 5.310 -14.389 1.00 25.17 O ATOM 514 OD2 ASP A 32 0.265 6.625 -13.305 1.00 26.29 O ATOM 0 H ASP A 32 2.513 4.024 -10.048 1.00 10.93 H new ATOM 0 HA ASP A 32 3.567 5.536 -12.199 1.00 14.01 H new ATOM 0 HB2 ASP A 32 1.563 3.890 -12.212 1.00 18.01 H new ATOM 0 HB3 ASP A 32 0.667 5.077 -11.286 1.00 18.01 H new ATOM 519 N LYS A 33 1.895 7.184 -9.907 1.00 14.22 N ATOM 520 CA LYS A 33 1.649 8.479 -9.354 1.00 14.00 C ATOM 521 C LYS A 33 2.720 9.165 -8.577 1.00 12.37 C ATOM 522 O LYS A 33 2.924 10.351 -8.831 1.00 12.17 O ATOM 523 CB LYS A 33 0.392 8.473 -8.468 1.00 18.62 C ATOM 524 CG LYS A 33 -0.864 8.097 -9.257 1.00 24.00 C ATOM 525 CD LYS A 33 -2.035 7.715 -8.349 1.00 27.61 C ATOM 526 CE LYS A 33 -3.287 7.078 -8.956 1.00 27.64 C ATOM 527 NZ LYS A 33 -4.067 8.099 -9.690 1.00 30.06 N ATOM 0 H LYS A 33 1.453 6.441 -9.366 1.00 14.22 H new ATOM 0 HA LYS A 33 1.554 9.060 -10.272 1.00 14.00 H new ATOM 0 HB2 LYS A 33 0.530 7.768 -7.648 1.00 18.62 H new ATOM 0 HB3 LYS A 33 0.258 9.458 -8.022 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -1.157 8.936 -9.888 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -0.636 7.263 -9.921 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.652 7.027 -7.595 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.350 8.618 -7.826 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -3.004 6.270 -9.631 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -3.899 6.637 -8.169 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -4.916 7.659 -10.100 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -4.351 8.856 -9.036 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -3.483 8.500 -10.452 1.00 30.06 H new ATOM 541 N GLU A 34 3.429 8.421 -7.709 1.00 10.11 N ATOM 542 CA GLU A 34 4.464 8.927 -6.862 1.00 10.07 C ATOM 543 C GLU A 34 5.804 8.501 -7.356 1.00 9.32 C ATOM 544 O GLU A 34 6.761 9.242 -7.139 1.00 11.61 O ATOM 545 CB GLU A 34 4.331 8.223 -5.501 1.00 14.77 C ATOM 546 CG GLU A 34 3.010 8.349 -4.739 1.00 18.75 C ATOM 547 CD GLU A 34 2.524 9.774 -4.515 1.00 22.28 C ATOM 548 OE1 GLU A 34 3.213 10.529 -3.779 1.00 21.95 O ATOM 549 OE2 GLU A 34 1.501 10.302 -5.028 1.00 25.19 O ATOM 0 H GLU A 34 3.273 7.420 -7.593 1.00 10.11 H new ATOM 0 HA GLU A 34 4.376 10.013 -6.823 1.00 10.07 H new ATOM 0 HB2 GLU A 34 4.524 7.162 -5.657 1.00 14.77 H new ATOM 0 HB3 GLU A 34 5.124 8.599 -4.854 1.00 14.77 H new ATOM 0 HG2 GLU A 34 2.241 7.801 -5.284 1.00 18.75 H new ATOM 0 HG3 GLU A 34 3.121 7.863 -3.769 1.00 18.75 H new ATOM 556 N GLY A 35 5.927 7.383 -8.093 1.00 7.22 N ATOM 557 CA GLY A 35 7.224 7.089 -8.618 1.00 6.29 C ATOM 558 C GLY A 35 8.189 6.276 -7.826 1.00 6.93 C ATOM 559 O GLY A 35 9.404 6.320 -8.018 1.00 7.41 O ATOM 0 H GLY A 35 5.183 6.721 -8.315 1.00 7.22 H new ATOM 0 HA2 GLY A 35 7.079 6.580 -9.571 1.00 6.29 H new ATOM 0 HA3 GLY A 35 7.707 8.041 -8.836 1.00 6.29 H new ATOM 563 N ILE A 36 7.693 5.526 -6.827 1.00 5.86 N ATOM 564 CA ILE A 36 8.482 4.756 -5.916 1.00 6.07 C ATOM 565 C ILE A 36 8.540 3.443 -6.617 1.00 6.36 C ATOM 566 O ILE A 36 7.477 2.894 -6.903 1.00 6.18 O ATOM 567 CB ILE A 36 7.753 4.569 -4.619 1.00 7.47 C ATOM 568 CG1 ILE A 36 7.447 5.949 -4.014 1.00 8.52 C ATOM 569 CG2 ILE A 36 8.661 3.820 -3.629 1.00 7.36 C ATOM 570 CD1 ILE A 36 6.382 5.921 -2.918 1.00 9.49 C ATOM 0 H ILE A 36 6.692 5.453 -6.645 1.00 5.86 H new ATOM 0 HA ILE A 36 9.446 5.207 -5.682 1.00 6.07 H new ATOM 0 HB ILE A 36 6.835 4.009 -4.799 1.00 7.47 H new ATOM 0 HG12 ILE A 36 8.366 6.367 -3.604 1.00 8.52 H new ATOM 0 HG13 ILE A 36 7.119 6.619 -4.809 1.00 8.52 H new ATOM 0 HG21 ILE A 36 8.134 3.682 -2.685 1.00 7.36 H new ATOM 0 HG22 ILE A 36 8.925 2.847 -4.042 1.00 7.36 H new ATOM 0 HG23 ILE A 36 9.568 4.400 -3.457 1.00 7.36 H new ATOM 0 HD11 ILE A 36 6.221 6.931 -2.541 1.00 9.49 H new ATOM 0 HD12 ILE A 36 5.449 5.534 -3.327 1.00 9.49 H new ATOM 0 HD13 ILE A 36 6.715 5.278 -2.103 1.00 9.49 H new ATOM 582 N PRO A 37 9.634 2.799 -6.895 1.00 8.65 N ATOM 583 CA PRO A 37 9.652 1.461 -7.411 1.00 9.18 C ATOM 584 C PRO A 37 8.973 0.355 -6.678 1.00 9.85 C ATOM 585 O PRO A 37 9.015 0.491 -5.457 1.00 8.51 O ATOM 586 CB PRO A 37 11.138 1.148 -7.565 1.00 11.42 C ATOM 587 CG PRO A 37 11.725 2.505 -7.984 1.00 9.27 C ATOM 588 CD PRO A 37 10.922 3.451 -7.078 1.00 8.33 C ATOM 0 HA PRO A 37 9.043 1.478 -8.315 1.00 9.18 H new ATOM 0 HB2 PRO A 37 11.575 0.788 -6.634 1.00 11.42 H new ATOM 0 HB3 PRO A 37 11.315 0.380 -8.318 1.00 11.42 H new ATOM 0 HG2 PRO A 37 12.798 2.567 -7.800 1.00 9.27 H new ATOM 0 HG3 PRO A 37 11.570 2.714 -9.042 1.00 9.27 H new ATOM 0 HD2 PRO A 37 11.425 3.604 -6.123 1.00 8.33 H new ATOM 0 HD3 PRO A 37 10.805 4.432 -7.538 1.00 8.33 H new ATOM 596 N PRO A 38 8.441 -0.743 -7.126 1.00 8.71 N ATOM 597 CA PRO A 38 7.510 -1.497 -6.337 1.00 9.08 C ATOM 598 C PRO A 38 8.101 -2.481 -5.387 1.00 9.28 C ATOM 599 O PRO A 38 7.441 -2.722 -4.378 1.00 6.50 O ATOM 600 CB PRO A 38 6.741 -2.235 -7.430 1.00 10.31 C ATOM 601 CG PRO A 38 7.651 -2.348 -8.663 1.00 10.81 C ATOM 602 CD PRO A 38 8.392 -1.005 -8.556 1.00 12.00 C ATOM 0 HA PRO A 38 6.939 -0.846 -5.675 1.00 9.08 H new ATOM 0 HB2 PRO A 38 6.445 -3.225 -7.084 1.00 10.31 H new ATOM 0 HB3 PRO A 38 5.826 -1.698 -7.680 1.00 10.31 H new ATOM 0 HG2 PRO A 38 8.324 -3.203 -8.609 1.00 10.81 H new ATOM 0 HG3 PRO A 38 7.088 -2.443 -9.592 1.00 10.81 H new ATOM 0 HD2 PRO A 38 9.392 -1.066 -8.985 1.00 12.00 H new ATOM 0 HD3 PRO A 38 7.864 -0.214 -9.089 1.00 12.00 H new ATOM 610 N ASP A 39 9.342 -2.960 -5.584 1.00 11.20 N ATOM 611 CA ASP A 39 9.944 -3.981 -4.783 1.00 14.96 C ATOM 612 C ASP A 39 10.557 -3.399 -3.556 1.00 13.99 C ATOM 613 O ASP A 39 10.639 -3.983 -2.477 1.00 13.75 O ATOM 614 CB ASP A 39 10.979 -4.803 -5.569 1.00 24.16 C ATOM 615 CG ASP A 39 11.346 -6.099 -4.862 1.00 31.06 C ATOM 616 OD1 ASP A 39 10.422 -6.933 -4.667 1.00 35.55 O ATOM 617 OD2 ASP A 39 12.542 -6.425 -4.632 1.00 34.22 O ATOM 0 H ASP A 39 9.950 -2.623 -6.330 1.00 11.20 H new ATOM 0 HA ASP A 39 9.148 -4.664 -4.486 1.00 14.96 H new ATOM 0 HB2 ASP A 39 10.583 -5.031 -6.558 1.00 24.16 H new ATOM 0 HB3 ASP A 39 11.878 -4.205 -5.716 1.00 24.16 H new ATOM 622 N GLN A 40 10.877 -2.095 -3.634 1.00 11.60 N ATOM 623 CA GLN A 40 11.153 -1.187 -2.565 1.00 10.76 C ATOM 624 C GLN A 40 10.017 -0.984 -1.621 1.00 8.01 C ATOM 625 O GLN A 40 10.254 -0.692 -0.450 1.00 8.96 O ATOM 626 CB GLN A 40 11.695 0.175 -3.030 1.00 11.14 C ATOM 627 CG GLN A 40 12.999 0.090 -3.825 1.00 14.85 C ATOM 628 CD GLN A 40 13.698 1.434 -3.972 1.00 16.11 C ATOM 629 OE1 GLN A 40 13.595 2.130 -4.981 1.00 20.52 O ATOM 630 NE2 GLN A 40 14.287 1.886 -2.833 1.00 18.16 N ATOM 0 H GLN A 40 10.949 -1.632 -4.540 1.00 11.60 H new ATOM 0 HA GLN A 40 11.946 -1.696 -2.016 1.00 10.76 H new ATOM 0 HB2 GLN A 40 10.939 0.664 -3.644 1.00 11.14 H new ATOM 0 HB3 GLN A 40 11.855 0.808 -2.157 1.00 11.14 H new ATOM 0 HG2 GLN A 40 13.673 -0.611 -3.332 1.00 14.85 H new ATOM 0 HG3 GLN A 40 12.788 -0.313 -4.815 1.00 14.85 H new ATOM 0 HE21 GLN A 40 14.353 1.278 -2.017 1.00 18.16 H new ATOM 0 HE22 GLN A 40 14.663 2.833 -2.795 1.00 18.16 H new ATOM 639 N GLN A 41 8.757 -1.132 -2.069 1.00 6.52 N ATOM 640 CA GLN A 41 7.631 -0.752 -1.275 1.00 3.87 C ATOM 641 C GLN A 41 7.173 -1.851 -0.379 1.00 4.79 C ATOM 642 O GLN A 41 6.891 -2.921 -0.916 1.00 6.34 O ATOM 643 CB GLN A 41 6.419 -0.440 -2.170 1.00 4.20 C ATOM 644 CG GLN A 41 6.552 0.854 -2.976 1.00 3.20 C ATOM 645 CD GLN A 41 5.244 1.076 -3.721 1.00 4.89 C ATOM 646 OE1 GLN A 41 4.145 0.663 -3.353 1.00 5.21 O ATOM 647 NE2 GLN A 41 5.403 1.690 -4.924 1.00 7.13 N ATOM 0 H GLN A 41 8.518 -1.516 -2.983 1.00 6.52 H new ATOM 0 HA GLN A 41 7.962 0.111 -0.697 1.00 3.87 H new ATOM 0 HB2 GLN A 41 6.267 -1.270 -2.859 1.00 4.20 H new ATOM 0 HB3 GLN A 41 5.527 -0.376 -1.546 1.00 4.20 H new ATOM 0 HG2 GLN A 41 6.763 1.695 -2.316 1.00 3.20 H new ATOM 0 HG3 GLN A 41 7.383 0.783 -3.677 1.00 3.20 H new ATOM 0 HE21 GLN A 41 6.324 2.024 -5.208 1.00 7.13 H new ATOM 0 HE22 GLN A 41 4.601 1.816 -5.542 1.00 7.13 H new ATOM 656 N ARG A 42 7.091 -1.705 0.955 1.00 5.73 N ATOM 657 CA ARG A 42 6.391 -2.674 1.740 1.00 6.97 C ATOM 658 C ARG A 42 5.168 -2.106 2.376 1.00 7.15 C ATOM 659 O ARG A 42 5.256 -1.034 2.971 1.00 7.33 O ATOM 660 CB ARG A 42 7.139 -3.392 2.876 1.00 13.23 C ATOM 661 CG ARG A 42 8.286 -4.276 2.382 1.00 21.27 C ATOM 662 CD ARG A 42 9.214 -4.658 3.537 1.00 26.14 C ATOM 663 NE ARG A 42 10.333 -5.461 2.969 1.00 32.26 N ATOM 664 CZ ARG A 42 11.131 -6.276 3.719 1.00 34.32 C ATOM 665 NH1 ARG A 42 11.325 -6.037 5.049 1.00 35.30 N ATOM 666 NH2 ARG A 42 11.770 -7.337 3.145 1.00 36.39 N ATOM 0 H ARG A 42 7.500 -0.933 1.482 1.00 5.73 H new ATOM 0 HA ARG A 42 6.196 -3.417 0.966 1.00 6.97 H new ATOM 0 HB2 ARG A 42 7.535 -2.648 3.568 1.00 13.23 H new ATOM 0 HB3 ARG A 42 6.433 -4.005 3.436 1.00 13.23 H new ATOM 0 HG2 ARG A 42 7.883 -5.177 1.920 1.00 21.27 H new ATOM 0 HG3 ARG A 42 8.852 -3.749 1.614 1.00 21.27 H new ATOM 0 HD2 ARG A 42 9.596 -3.765 4.032 1.00 26.14 H new ATOM 0 HD3 ARG A 42 8.673 -5.233 4.289 1.00 26.14 H new ATOM 0 HE ARG A 42 10.512 -5.399 1.967 1.00 32.26 H new ATOM 0 HH11 ARG A 42 10.871 -5.240 5.496 1.00 35.30 H new ATOM 0 HH12 ARG A 42 11.924 -6.655 5.596 1.00 35.30 H new ATOM 0 HH21 ARG A 42 11.653 -7.525 2.149 1.00 36.39 H new ATOM 0 HH22 ARG A 42 12.365 -7.942 3.712 1.00 36.39 H new ATOM 680 N LEU A 43 3.957 -2.688 2.334 1.00 4.65 N ATOM 681 CA LEU A 43 2.787 -2.288 3.053 1.00 3.51 C ATOM 682 C LEU A 43 2.550 -3.034 4.321 1.00 5.56 C ATOM 683 O LEU A 43 2.546 -4.264 4.310 1.00 4.19 O ATOM 684 CB LEU A 43 1.530 -2.570 2.214 1.00 3.74 C ATOM 685 CG LEU A 43 1.242 -1.642 1.021 1.00 6.32 C ATOM 686 CD1 LEU A 43 0.829 -0.266 1.571 1.00 6.41 C ATOM 687 CD2 LEU A 43 2.369 -1.448 -0.006 1.00 9.55 C ATOM 0 H LEU A 43 3.783 -3.505 1.749 1.00 4.65 H new ATOM 0 HA LEU A 43 2.961 -1.234 3.269 1.00 3.51 H new ATOM 0 HB2 LEU A 43 1.601 -3.590 1.836 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.668 -2.537 2.880 1.00 3.74 H new ATOM 0 HG LEU A 43 0.455 -2.146 0.460 1.00 6.32 H new ATOM 0 HD11 LEU A 43 0.620 0.409 0.742 1.00 6.41 H new ATOM 0 HD12 LEU A 43 -0.064 -0.373 2.186 1.00 6.41 H new ATOM 0 HD13 LEU A 43 1.639 0.142 2.176 1.00 6.41 H new ATOM 0 HD21 LEU A 43 2.033 -0.772 -0.792 1.00 9.55 H new ATOM 0 HD22 LEU A 43 3.243 -1.023 0.488 1.00 9.55 H new ATOM 0 HD23 LEU A 43 2.632 -2.411 -0.444 1.00 9.55 H new ATOM 699 N ILE A 44 2.470 -2.309 5.451 1.00 4.58 N ATOM 700 CA ILE A 44 2.103 -2.863 6.717 1.00 5.55 C ATOM 701 C ILE A 44 0.721 -2.364 6.967 1.00 5.46 C ATOM 702 O ILE A 44 0.579 -1.145 7.042 1.00 6.04 O ATOM 703 CB ILE A 44 3.024 -2.535 7.854 1.00 6.80 C ATOM 704 CG1 ILE A 44 4.425 -3.149 7.692 1.00 10.31 C ATOM 705 CG2 ILE A 44 2.405 -3.118 9.136 1.00 7.39 C ATOM 706 CD1 ILE A 44 5.377 -2.489 8.688 1.00 13.90 C ATOM 0 H ILE A 44 2.666 -1.309 5.485 1.00 4.58 H new ATOM 0 HA ILE A 44 2.168 -3.950 6.670 1.00 5.55 H new ATOM 0 HB ILE A 44 3.139 -1.452 7.887 1.00 6.80 H new ATOM 0 HG12 ILE A 44 4.387 -4.225 7.864 1.00 10.31 H new ATOM 0 HG13 ILE A 44 4.785 -3.002 6.674 1.00 10.31 H new ATOM 0 HG21 ILE A 44 3.051 -2.897 9.985 1.00 7.39 H new ATOM 0 HG22 ILE A 44 1.424 -2.673 9.301 1.00 7.39 H new ATOM 0 HG23 ILE A 44 2.301 -4.198 9.031 1.00 7.39 H new ATOM 0 HD11 ILE A 44 6.373 -2.919 8.579 1.00 13.90 H new ATOM 0 HD12 ILE A 44 5.421 -1.417 8.494 1.00 13.90 H new ATOM 0 HD13 ILE A 44 5.017 -2.659 9.703 1.00 13.90 H new ATOM 718 N PHE A 45 -0.281 -3.253 7.091 1.00 6.75 N ATOM 719 CA PHE A 45 -1.573 -2.897 7.589 1.00 4.70 C ATOM 720 C PHE A 45 -1.698 -3.438 8.972 1.00 6.34 C ATOM 721 O PHE A 45 -1.649 -4.638 9.241 1.00 5.45 O ATOM 722 CB PHE A 45 -2.714 -3.372 6.674 1.00 5.51 C ATOM 723 CG PHE A 45 -4.060 -3.383 7.315 1.00 5.98 C ATOM 724 CD1 PHE A 45 -4.604 -2.129 7.461 1.00 6.86 C ATOM 725 CD2 PHE A 45 -4.709 -4.498 7.790 1.00 5.87 C ATOM 726 CE1 PHE A 45 -5.803 -2.005 8.122 1.00 6.68 C ATOM 727 CE2 PHE A 45 -5.871 -4.358 8.511 1.00 6.64 C ATOM 728 CZ PHE A 45 -6.437 -3.111 8.637 1.00 6.84 C ATOM 0 H PHE A 45 -0.192 -4.238 6.841 1.00 6.75 H new ATOM 0 HA PHE A 45 -1.665 -1.811 7.607 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -2.750 -2.728 5.795 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -2.485 -4.378 6.322 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -4.100 -1.260 7.065 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -4.307 -5.482 7.597 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -6.251 -1.029 8.238 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -6.334 -5.217 8.973 1.00 6.64 H new ATOM 0 HZ PHE A 45 -7.385 -3.000 9.143 1.00 6.84 H new ATOM 738 N ALA A 46 -1.949 -2.507 9.909 1.00 6.53 N ATOM 739 CA ALA A 46 -2.007 -2.750 11.316 1.00 7.15 C ATOM 740 C ALA A 46 -0.831 -3.446 11.910 1.00 9.00 C ATOM 741 O ALA A 46 0.194 -2.815 12.162 1.00 11.15 O ATOM 742 CB ALA A 46 -3.380 -3.284 11.758 1.00 8.99 C ATOM 0 H ALA A 46 -2.121 -1.530 9.671 1.00 6.53 H new ATOM 0 HA ALA A 46 -1.911 -1.765 11.773 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -3.375 -3.453 12.835 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -4.151 -2.555 11.509 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -3.588 -4.222 11.244 1.00 8.99 H new ATOM 748 N GLY A 47 -0.890 -4.769 12.147 1.00 9.35 N ATOM 749 CA GLY A 47 0.105 -5.543 12.822 1.00 11.68 C ATOM 750 C GLY A 47 0.971 -6.427 11.992 1.00 11.14 C ATOM 751 O GLY A 47 2.057 -6.861 12.372 1.00 13.93 O ATOM 0 H GLY A 47 -1.685 -5.334 11.847 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.751 -4.856 13.368 1.00 11.68 H new ATOM 0 HA3 GLY A 47 -0.398 -6.165 13.563 1.00 11.68 H new ATOM 755 N LYS A 48 0.501 -6.696 10.760 1.00 10.47 N ATOM 756 CA LYS A 48 0.931 -7.706 9.844 1.00 8.82 C ATOM 757 C LYS A 48 1.641 -7.110 8.678 1.00 7.68 C ATOM 758 O LYS A 48 1.172 -6.115 8.127 1.00 6.47 O ATOM 759 CB LYS A 48 -0.291 -8.573 9.498 1.00 9.74 C ATOM 760 CG LYS A 48 -0.792 -9.379 10.699 1.00 14.14 C ATOM 761 CD LYS A 48 -1.735 -10.540 10.380 1.00 16.32 C ATOM 762 CE LYS A 48 -1.104 -11.718 9.636 1.00 20.04 C ATOM 763 NZ LYS A 48 -2.021 -12.878 9.566 1.00 23.92 N ATOM 0 H LYS A 48 -0.262 -6.145 10.367 1.00 10.47 H new ATOM 0 HA LYS A 48 1.679 -8.362 10.288 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -1.095 -7.934 9.132 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -0.032 -9.255 8.688 1.00 9.74 H new ATOM 0 HG2 LYS A 48 0.072 -9.775 11.232 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -1.303 -8.699 11.381 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -2.158 -10.908 11.315 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -2.564 -10.158 9.783 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -0.833 -11.408 8.627 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -0.182 -12.013 10.137 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -1.558 -13.656 9.055 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -2.260 -13.190 10.529 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -2.890 -12.604 9.065 1.00 23.92 H new ATOM 777 N GLN A 49 2.810 -7.635 8.267 1.00 8.89 N ATOM 778 CA GLN A 49 3.479 -7.202 7.080 1.00 7.18 C ATOM 779 C GLN A 49 2.829 -7.845 5.903 1.00 8.23 C ATOM 780 O GLN A 49 2.675 -9.065 5.917 1.00 9.70 O ATOM 781 CB GLN A 49 4.987 -7.485 7.175 1.00 11.67 C ATOM 782 CG GLN A 49 5.845 -6.831 6.090 1.00 15.82 C ATOM 783 CD GLN A 49 7.255 -7.402 6.149 1.00 20.21 C ATOM 784 OE1 GLN A 49 7.607 -8.304 5.391 1.00 23.23 O ATOM 785 NE2 GLN A 49 8.123 -6.993 7.113 1.00 20.67 N ATOM 0 H GLN A 49 3.300 -8.375 8.770 1.00 8.89 H new ATOM 0 HA GLN A 49 3.389 -6.122 6.960 1.00 7.18 H new ATOM 0 HB2 GLN A 49 5.343 -7.148 8.149 1.00 11.67 H new ATOM 0 HB3 GLN A 49 5.141 -8.563 7.136 1.00 11.67 H new ATOM 0 HG2 GLN A 49 5.408 -7.011 5.108 1.00 15.82 H new ATOM 0 HG3 GLN A 49 5.872 -5.751 6.234 1.00 15.82 H new ATOM 0 HE21 GLN A 49 7.857 -6.247 7.755 1.00 20.67 H new ATOM 0 HE22 GLN A 49 9.040 -7.433 7.193 1.00 20.67 H new ATOM 794 N LEU A 50 2.408 -7.127 4.846 1.00 6.51 N ATOM 795 CA LEU A 50 1.530 -7.647 3.844 1.00 7.41 C ATOM 796 C LEU A 50 2.188 -8.200 2.627 1.00 8.27 C ATOM 797 O LEU A 50 2.993 -7.481 2.038 1.00 8.34 O ATOM 798 CB LEU A 50 0.419 -6.685 3.390 1.00 7.13 C ATOM 799 CG LEU A 50 -0.452 -6.016 4.466 1.00 7.53 C ATOM 800 CD1 LEU A 50 -1.276 -4.883 3.831 1.00 9.11 C ATOM 801 CD2 LEU A 50 -1.189 -6.972 5.418 1.00 8.14 C ATOM 0 H LEU A 50 2.686 -6.159 4.684 1.00 6.51 H new ATOM 0 HA LEU A 50 1.084 -8.475 4.395 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.884 -5.895 2.800 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -0.243 -7.234 2.721 1.00 7.13 H new ATOM 0 HG LEU A 50 0.209 -5.544 5.193 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -1.893 -4.410 4.595 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -0.603 -4.143 3.398 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -1.916 -5.293 3.050 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -1.772 -6.394 6.135 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -1.855 -7.616 4.843 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -0.463 -7.585 5.952 1.00 8.14 H new ATOM 813 N GLU A 51 1.879 -9.452 2.245 1.00 9.43 N ATOM 814 CA GLU A 51 2.276 -10.066 1.016 1.00 11.90 C ATOM 815 C GLU A 51 1.371 -9.676 -0.101 1.00 11.49 C ATOM 816 O GLU A 51 0.144 -9.631 -0.027 1.00 9.88 O ATOM 817 CB GLU A 51 2.253 -11.564 1.366 1.00 16.56 C ATOM 818 CG GLU A 51 2.725 -12.484 0.238 1.00 26.06 C ATOM 819 CD GLU A 51 2.606 -13.968 0.555 1.00 29.86 C ATOM 820 OE1 GLU A 51 3.344 -14.542 1.399 1.00 32.13 O ATOM 821 OE2 GLU A 51 1.785 -14.657 -0.108 1.00 33.44 O ATOM 0 H GLU A 51 1.318 -10.072 2.830 1.00 9.43 H new ATOM 0 HA GLU A 51 3.255 -9.759 0.649 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.882 -11.730 2.241 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.237 -11.844 1.646 1.00 16.56 H new ATOM 0 HG2 GLU A 51 2.145 -12.268 -0.659 1.00 26.06 H new ATOM 0 HG3 GLU A 51 3.766 -12.255 0.008 1.00 26.06 H new ATOM 828 N ASP A 52 2.013 -9.432 -1.258 1.00 12.71 N ATOM 829 CA ASP A 52 1.548 -8.687 -2.386 1.00 16.56 C ATOM 830 C ASP A 52 0.410 -9.335 -3.097 1.00 15.83 C ATOM 831 O ASP A 52 -0.528 -8.587 -3.366 1.00 17.21 O ATOM 832 CB ASP A 52 2.679 -8.368 -3.378 1.00 21.05 C ATOM 833 CG ASP A 52 3.914 -7.966 -2.585 1.00 25.12 C ATOM 834 OD1 ASP A 52 4.053 -6.756 -2.263 1.00 25.82 O ATOM 835 OD2 ASP A 52 4.775 -8.842 -2.303 1.00 28.37 O ATOM 0 H ASP A 52 2.953 -9.795 -1.416 1.00 12.71 H new ATOM 0 HA ASP A 52 1.177 -7.751 -1.969 1.00 16.56 H new ATOM 0 HB2 ASP A 52 2.894 -9.237 -4.000 1.00 21.05 H new ATOM 0 HB3 ASP A 52 2.380 -7.562 -4.048 1.00 21.05 H new ATOM 840 N GLY A 53 0.464 -10.627 -3.468 1.00 15.00 N ATOM 841 CA GLY A 53 -0.363 -11.290 -4.428 1.00 11.77 C ATOM 842 C GLY A 53 -1.639 -11.803 -3.854 1.00 11.10 C ATOM 843 O GLY A 53 -2.495 -12.385 -4.518 1.00 11.25 O ATOM 0 H GLY A 53 1.148 -11.263 -3.058 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -0.590 -10.599 -5.240 1.00 11.77 H new ATOM 0 HA3 GLY A 53 0.192 -12.122 -4.862 1.00 11.77 H new ATOM 847 N ARG A 54 -1.811 -11.473 -2.561 1.00 8.53 N ATOM 848 CA ARG A 54 -2.981 -11.688 -1.766 1.00 9.05 C ATOM 849 C ARG A 54 -3.966 -10.581 -1.925 1.00 8.96 C ATOM 850 O ARG A 54 -3.659 -9.472 -2.358 1.00 11.60 O ATOM 851 CB ARG A 54 -2.606 -11.559 -0.280 1.00 7.97 C ATOM 852 CG ARG A 54 -1.504 -12.594 -0.046 1.00 9.62 C ATOM 853 CD ARG A 54 -1.701 -13.247 1.324 1.00 12.20 C ATOM 854 NE ARG A 54 -0.452 -14.033 1.535 1.00 18.23 N ATOM 855 CZ ARG A 54 -0.187 -14.761 2.658 1.00 22.08 C ATOM 856 NH1 ARG A 54 -1.050 -14.912 3.705 1.00 23.38 N ATOM 857 NH2 ARG A 54 1.035 -15.345 2.830 1.00 25.50 N ATOM 0 H ARG A 54 -1.069 -11.018 -2.029 1.00 8.53 H new ATOM 0 HA ARG A 54 -3.378 -12.657 -2.067 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -2.255 -10.553 -0.050 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -3.467 -11.751 0.360 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -1.530 -13.352 -0.829 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -0.525 -12.117 -0.096 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -1.839 -12.500 2.106 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -2.582 -13.888 1.337 1.00 12.20 H new ATOM 0 HE ARG A 54 0.248 -14.026 0.793 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -1.966 -14.463 3.680 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -0.779 -15.474 4.512 1.00 23.38 H new ATOM 0 HH21 ARG A 54 1.756 -15.238 2.117 1.00 25.50 H new ATOM 0 HH22 ARG A 54 1.227 -15.888 3.672 1.00 25.50 H new ATOM 871 N THR A 55 -5.226 -10.836 -1.529 1.00 9.05 N ATOM 872 CA THR A 55 -6.163 -9.763 -1.648 1.00 9.03 C ATOM 873 C THR A 55 -6.167 -8.932 -0.411 1.00 8.15 C ATOM 874 O THR A 55 -5.640 -9.286 0.642 1.00 5.91 O ATOM 875 CB THR A 55 -7.551 -10.218 -1.986 1.00 11.15 C ATOM 876 OG1 THR A 55 -8.072 -10.955 -0.890 1.00 11.95 O ATOM 877 CG2 THR A 55 -7.545 -11.163 -3.199 1.00 11.71 C ATOM 0 H THR A 55 -5.579 -11.716 -1.153 1.00 9.05 H new ATOM 0 HA THR A 55 -5.829 -9.156 -2.489 1.00 9.03 H new ATOM 0 HB THR A 55 -8.150 -9.335 -2.208 1.00 11.15 H new ATOM 0 HG1 THR A 55 -7.559 -11.783 -0.779 1.00 11.95 H new ATOM 0 HG21 THR A 55 -8.565 -11.477 -3.421 1.00 11.71 H new ATOM 0 HG22 THR A 55 -7.129 -10.644 -4.063 1.00 11.71 H new ATOM 0 HG23 THR A 55 -6.937 -12.039 -2.975 1.00 11.71 H new ATOM 885 N LEU A 56 -6.838 -7.776 -0.557 1.00 6.91 N ATOM 886 CA LEU A 56 -7.127 -6.983 0.597 1.00 8.29 C ATOM 887 C LEU A 56 -8.197 -7.597 1.432 1.00 8.05 C ATOM 888 O LEU A 56 -8.231 -7.316 2.629 1.00 10.17 O ATOM 889 CB LEU A 56 -7.406 -5.527 0.188 1.00 6.60 C ATOM 890 CG LEU A 56 -6.256 -4.726 -0.446 1.00 7.73 C ATOM 891 CD1 LEU A 56 -6.829 -3.651 -1.384 1.00 8.64 C ATOM 892 CD2 LEU A 56 -5.415 -4.021 0.632 1.00 9.85 C ATOM 0 H LEU A 56 -7.172 -7.399 -1.444 1.00 6.91 H new ATOM 0 HA LEU A 56 -6.249 -6.958 1.242 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -8.239 -5.531 -0.515 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -7.740 -4.988 1.075 1.00 6.60 H new ATOM 0 HG LEU A 56 -5.627 -5.425 -0.998 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -6.012 -3.085 -1.831 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -7.413 -4.128 -2.171 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -7.469 -2.976 -0.816 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -4.609 -3.462 0.157 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -6.048 -3.336 1.197 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -4.992 -4.765 1.307 1.00 9.85 H new ATOM 904 N SER A 57 -9.068 -8.418 0.818 1.00 8.92 N ATOM 905 CA SER A 57 -10.019 -9.180 1.566 1.00 9.00 C ATOM 906 C SER A 57 -9.470 -10.202 2.500 1.00 9.44 C ATOM 907 O SER A 57 -9.831 -10.142 3.675 1.00 10.91 O ATOM 908 CB SER A 57 -11.089 -9.891 0.721 1.00 10.32 C ATOM 909 OG SER A 57 -12.004 -10.661 1.487 1.00 13.59 O ATOM 0 H SER A 57 -9.114 -8.554 -0.192 1.00 8.92 H new ATOM 0 HA SER A 57 -10.462 -8.373 2.150 1.00 9.00 H new ATOM 0 HB2 SER A 57 -11.644 -9.145 0.151 1.00 10.32 H new ATOM 0 HB3 SER A 57 -10.596 -10.542 -0.001 1.00 10.32 H new ATOM 0 HG SER A 57 -12.656 -11.083 0.890 1.00 13.59 H new ATOM 915 N ASP A 58 -8.434 -10.955 2.089 1.00 9.11 N ATOM 916 CA ASP A 58 -7.755 -11.896 2.925 1.00 7.91 C ATOM 917 C ASP A 58 -7.370 -11.415 4.281 1.00 9.12 C ATOM 918 O ASP A 58 -7.599 -11.998 5.340 1.00 8.61 O ATOM 919 CB ASP A 58 -6.573 -12.442 2.106 1.00 8.41 C ATOM 920 CG ASP A 58 -7.017 -13.353 0.970 1.00 11.50 C ATOM 921 OD1 ASP A 58 -7.728 -14.380 1.135 1.00 11.70 O ATOM 922 OD2 ASP A 58 -6.546 -13.095 -0.169 1.00 10.05 O ATOM 0 H ASP A 58 -8.056 -10.907 1.143 1.00 9.11 H new ATOM 0 HA ASP A 58 -8.455 -12.689 3.187 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -6.004 -11.608 1.696 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -5.902 -12.992 2.766 1.00 8.41 H new ATOM 927 N TYR A 59 -6.775 -10.209 4.313 1.00 7.97 N ATOM 928 CA TYR A 59 -6.299 -9.516 5.470 1.00 8.45 C ATOM 929 C TYR A 59 -7.309 -8.686 6.184 1.00 10.98 C ATOM 930 O TYR A 59 -7.053 -7.978 7.157 1.00 12.95 O ATOM 931 CB TYR A 59 -5.157 -8.538 5.149 1.00 7.94 C ATOM 932 CG TYR A 59 -3.929 -9.275 4.738 1.00 6.91 C ATOM 933 CD1 TYR A 59 -3.159 -9.861 5.716 1.00 6.98 C ATOM 934 CD2 TYR A 59 -3.556 -9.424 3.423 1.00 4.59 C ATOM 935 CE1 TYR A 59 -2.012 -10.542 5.382 1.00 6.52 C ATOM 936 CE2 TYR A 59 -2.375 -10.041 3.082 1.00 5.39 C ATOM 937 CZ TYR A 59 -1.637 -10.657 4.065 1.00 6.76 C ATOM 938 OH TYR A 59 -0.341 -11.106 3.732 1.00 7.63 O ATOM 0 H TYR A 59 -6.614 -9.676 3.458 1.00 7.97 H new ATOM 0 HA TYR A 59 -5.985 -10.347 6.101 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -5.465 -7.862 4.351 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -4.942 -7.923 6.023 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -3.457 -9.786 6.751 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -4.203 -9.049 2.643 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -1.405 -10.987 6.156 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -2.033 -10.042 2.058 1.00 5.39 H new ATOM 0 HH TYR A 59 -0.345 -12.082 3.645 1.00 7.63 H new ATOM 948 N ASN A 60 -8.559 -8.695 5.686 1.00 12.38 N ATOM 949 CA ASN A 60 -9.709 -8.154 6.342 1.00 13.94 C ATOM 950 C ASN A 60 -9.776 -6.667 6.293 1.00 14.16 C ATOM 951 O ASN A 60 -10.136 -5.933 7.213 1.00 14.26 O ATOM 952 CB ASN A 60 -10.098 -8.693 7.728 1.00 19.23 C ATOM 953 CG ASN A 60 -10.055 -10.212 7.825 1.00 22.65 C ATOM 954 OD1 ASN A 60 -10.411 -10.973 6.927 1.00 25.45 O ATOM 955 ND2 ASN A 60 -9.486 -10.675 8.970 1.00 24.09 N ATOM 0 H ASN A 60 -8.778 -9.102 4.777 1.00 12.38 H new ATOM 0 HA ASN A 60 -10.491 -8.571 5.708 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -9.426 -8.270 8.475 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -11.103 -8.350 7.973 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -9.345 -11.677 9.101 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -9.200 -10.021 9.698 1.00 24.09 H new ATOM 962 N ILE A 61 -9.258 -6.100 5.189 1.00 11.08 N ATOM 963 CA ILE A 61 -9.022 -4.707 4.967 1.00 11.78 C ATOM 964 C ILE A 61 -10.221 -4.106 4.318 1.00 13.74 C ATOM 965 O ILE A 61 -10.488 -4.465 3.172 1.00 14.60 O ATOM 966 CB ILE A 61 -7.767 -4.483 4.176 1.00 11.80 C ATOM 967 CG1 ILE A 61 -6.583 -4.890 5.069 1.00 11.56 C ATOM 968 CG2 ILE A 61 -7.552 -3.003 3.817 1.00 13.29 C ATOM 969 CD1 ILE A 61 -5.328 -5.216 4.260 1.00 11.42 C ATOM 0 H ILE A 61 -8.982 -6.664 4.386 1.00 11.08 H new ATOM 0 HA ILE A 61 -8.864 -4.208 5.923 1.00 11.78 H new ATOM 0 HB ILE A 61 -7.844 -5.061 3.255 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -6.363 -4.082 5.766 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -6.863 -5.758 5.666 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -6.630 -2.898 3.245 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -8.392 -2.648 3.220 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -7.481 -2.413 4.731 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -4.522 -5.497 4.937 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -5.537 -6.043 3.581 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -5.029 -4.340 3.684 1.00 11.42 H new ATOM 981 N GLN A 62 -10.923 -3.198 5.019 1.00 13.97 N ATOM 982 CA GLN A 62 -12.158 -2.647 4.552 1.00 15.52 C ATOM 983 C GLN A 62 -11.958 -1.208 4.221 1.00 13.94 C ATOM 984 O GLN A 62 -10.860 -0.686 4.035 1.00 12.15 O ATOM 985 CB GLN A 62 -13.221 -2.832 5.648 1.00 19.53 C ATOM 986 CG GLN A 62 -13.218 -4.182 6.367 1.00 26.38 C ATOM 987 CD GLN A 62 -13.709 -5.304 5.462 1.00 30.61 C ATOM 988 OE1 GLN A 62 -14.369 -5.196 4.430 1.00 33.23 O ATOM 989 NE2 GLN A 62 -13.382 -6.546 5.908 1.00 32.71 N ATOM 0 H GLN A 62 -10.628 -2.839 5.927 1.00 13.97 H new ATOM 0 HA GLN A 62 -12.496 -3.156 3.649 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -13.087 -2.047 6.392 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -14.204 -2.683 5.201 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -12.209 -4.408 6.712 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -13.852 -4.124 7.252 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -12.835 -6.654 6.762 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -13.684 -7.370 5.388 1.00 32.71 H new ATOM 998 N LYS A 63 -13.105 -0.558 3.954 1.00 11.73 N ATOM 999 CA LYS A 63 -13.178 0.749 3.380 1.00 11.97 C ATOM 1000 C LYS A 63 -12.749 1.819 4.325 1.00 10.41 C ATOM 1001 O LYS A 63 -12.909 1.559 5.516 1.00 9.59 O ATOM 1002 CB LYS A 63 -14.615 0.969 2.877 1.00 13.73 C ATOM 1003 CG LYS A 63 -15.648 0.972 4.005 1.00 16.98 C ATOM 1004 CD LYS A 63 -17.078 1.252 3.539 1.00 20.19 C ATOM 1005 CE LYS A 63 -18.158 1.340 4.619 1.00 23.42 C ATOM 1006 NZ LYS A 63 -19.511 0.892 4.219 1.00 25.97 N ATOM 0 H LYS A 63 -14.022 -0.962 4.147 1.00 11.73 H new ATOM 0 HA LYS A 63 -12.478 0.812 2.547 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -14.666 1.918 2.342 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -14.868 0.186 2.162 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -15.624 0.006 4.509 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -15.364 1.723 4.742 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -17.076 2.191 2.986 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -17.365 0.469 2.837 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -17.838 0.746 5.475 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -18.224 2.374 4.956 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -20.162 0.994 5.023 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -19.848 1.473 3.425 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -19.474 -0.106 3.927 1.00 25.97 H new ATOM 1020 N GLU A 64 -12.154 2.915 3.822 1.00 10.04 N ATOM 1021 CA GLU A 64 -11.431 3.870 4.604 1.00 10.94 C ATOM 1022 C GLU A 64 -10.388 3.404 5.560 1.00 9.74 C ATOM 1023 O GLU A 64 -10.127 4.044 6.577 1.00 9.42 O ATOM 1024 CB GLU A 64 -12.451 4.708 5.393 1.00 18.31 C ATOM 1025 CG GLU A 64 -13.629 5.305 4.621 1.00 24.16 C ATOM 1026 CD GLU A 64 -14.383 6.341 5.443 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -14.155 6.551 6.664 1.00 31.72 O ATOM 1028 OE2 GLU A 64 -15.297 6.978 4.855 1.00 32.61 O ATOM 0 H GLU A 64 -12.178 3.146 2.829 1.00 10.04 H new ATOM 0 HA GLU A 64 -10.852 4.408 3.853 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -12.854 4.083 6.190 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -11.914 5.527 5.871 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -13.265 5.766 3.703 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -14.312 4.508 4.328 1.00 24.16 H new ATOM 1035 N SER A 65 -9.723 2.267 5.284 1.00 6.85 N ATOM 1036 CA SER A 65 -8.579 1.821 6.016 1.00 6.90 C ATOM 1037 C SER A 65 -7.341 2.634 5.856 1.00 4.72 C ATOM 1038 O SER A 65 -7.032 3.112 4.766 1.00 3.91 O ATOM 1039 CB SER A 65 -8.215 0.356 5.722 1.00 7.28 C ATOM 1040 OG SER A 65 -9.301 -0.460 6.137 1.00 10.56 O ATOM 0 H SER A 65 -9.991 1.638 4.527 1.00 6.85 H new ATOM 0 HA SER A 65 -8.918 1.941 7.045 1.00 6.90 H new ATOM 0 HB2 SER A 65 -8.020 0.218 4.658 1.00 7.28 H new ATOM 0 HB3 SER A 65 -7.304 0.076 6.252 1.00 7.28 H new ATOM 0 HG SER A 65 -9.800 -0.765 5.351 1.00 10.56 H new ATOM 1046 N THR A 66 -6.517 2.696 6.917 1.00 4.48 N ATOM 1047 CA THR A 66 -5.220 3.288 6.816 1.00 3.80 C ATOM 1048 C THR A 66 -4.162 2.240 6.771 1.00 4.60 C ATOM 1049 O THR A 66 -3.925 1.530 7.748 1.00 5.33 O ATOM 1050 CB THR A 66 -4.945 4.178 7.992 1.00 2.85 C ATOM 1051 OG1 THR A 66 -5.507 5.470 7.817 1.00 2.15 O ATOM 1052 CG2 THR A 66 -3.484 4.447 8.390 1.00 3.40 C ATOM 0 H THR A 66 -6.748 2.337 7.843 1.00 4.48 H new ATOM 0 HA THR A 66 -5.204 3.873 5.896 1.00 3.80 H new ATOM 0 HB THR A 66 -5.397 3.579 8.782 1.00 2.85 H new ATOM 0 HG1 THR A 66 -5.310 6.022 8.603 1.00 2.15 H new ATOM 0 HG21 THR A 66 -3.459 5.107 9.257 1.00 3.40 H new ATOM 0 HG22 THR A 66 -2.995 3.505 8.637 1.00 3.40 H new ATOM 0 HG23 THR A 66 -2.962 4.920 7.558 1.00 3.40 H new ATOM 1060 N LEU A 67 -3.361 2.104 5.699 1.00 4.17 N ATOM 1061 CA LEU A 67 -2.264 1.193 5.592 1.00 3.85 C ATOM 1062 C LEU A 67 -0.997 1.971 5.691 1.00 3.80 C ATOM 1063 O LEU A 67 -1.058 3.139 5.311 1.00 5.54 O ATOM 1064 CB LEU A 67 -2.195 0.373 4.293 1.00 7.18 C ATOM 1065 CG LEU A 67 -3.346 -0.608 4.010 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -4.641 0.078 3.542 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -2.861 -1.610 2.949 1.00 8.12 C ATOM 0 H LEU A 67 -3.488 2.664 4.856 1.00 4.17 H new ATOM 0 HA LEU A 67 -2.411 0.475 6.399 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -2.135 1.071 3.458 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -1.264 -0.194 4.302 1.00 7.18 H new ATOM 0 HG LEU A 67 -3.602 -1.106 4.945 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -5.407 -0.676 3.362 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -4.985 0.769 4.311 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -4.449 0.628 2.620 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -3.658 -2.320 2.728 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -2.589 -1.074 2.040 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -1.991 -2.147 3.327 1.00 8.12 H new ATOM 1079 N HIS A 68 0.097 1.373 6.196 1.00 2.94 N ATOM 1080 CA HIS A 68 1.388 1.975 6.318 1.00 4.17 C ATOM 1081 C HIS A 68 2.313 1.720 5.178 1.00 5.32 C ATOM 1082 O HIS A 68 2.462 0.574 4.757 1.00 7.70 O ATOM 1083 CB HIS A 68 2.091 1.502 7.602 1.00 5.57 C ATOM 1084 CG HIS A 68 1.232 1.756 8.806 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.674 2.977 9.126 1.00 13.74 N ATOM 1086 CD2 HIS A 68 0.563 0.945 9.669 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -0.162 2.850 10.192 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.338 1.578 10.500 1.00 16.30 N ATOM 0 H HIS A 68 0.078 0.413 6.539 1.00 2.94 H new ATOM 0 HA HIS A 68 1.180 3.045 6.337 1.00 4.17 H new ATOM 0 HB2 HIS A 68 2.315 0.438 7.528 1.00 5.57 H new ATOM 0 HB3 HIS A 68 3.043 2.021 7.713 1.00 5.57 H new ATOM 0 HD2 HIS A 68 0.726 -0.122 9.701 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -0.619 3.677 10.715 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -0.978 1.168 11.180 1.00 16.30 H new ATOM 1096 N LEU A 69 2.947 2.760 4.607 1.00 5.29 N ATOM 1097 CA LEU A 69 3.878 2.645 3.527 1.00 3.97 C ATOM 1098 C LEU A 69 5.279 2.934 3.945 1.00 5.07 C ATOM 1099 O LEU A 69 5.761 4.063 4.021 1.00 4.34 O ATOM 1100 CB LEU A 69 3.427 3.446 2.294 1.00 6.08 C ATOM 1101 CG LEU A 69 4.234 3.154 1.017 1.00 7.37 C ATOM 1102 CD1 LEU A 69 4.389 1.678 0.615 1.00 9.96 C ATOM 1103 CD2 LEU A 69 3.585 3.929 -0.142 1.00 6.87 C ATOM 0 H LEU A 69 2.805 3.723 4.911 1.00 5.29 H new ATOM 0 HA LEU A 69 3.883 1.599 3.220 1.00 3.97 H new ATOM 0 HB2 LEU A 69 2.376 3.232 2.102 1.00 6.08 H new ATOM 0 HB3 LEU A 69 3.500 4.510 2.520 1.00 6.08 H new ATOM 0 HG LEU A 69 5.252 3.474 1.240 1.00 7.37 H new ATOM 0 HD11 LEU A 69 4.977 1.610 -0.300 1.00 9.96 H new ATOM 0 HD12 LEU A 69 4.895 1.135 1.413 1.00 9.96 H new ATOM 0 HD13 LEU A 69 3.405 1.241 0.447 1.00 9.96 H new ATOM 0 HD21 LEU A 69 4.139 3.739 -1.062 1.00 6.87 H new ATOM 0 HD22 LEU A 69 2.553 3.601 -0.266 1.00 6.87 H new ATOM 0 HD23 LEU A 69 3.603 4.996 0.079 1.00 6.87 H new ATOM 1115 N VAL A 70 5.970 1.823 4.258 1.00 4.29 N ATOM 1116 CA VAL A 70 7.348 1.714 4.623 1.00 6.26 C ATOM 1117 C VAL A 70 8.200 1.337 3.461 1.00 9.22 C ATOM 1118 O VAL A 70 7.964 0.333 2.791 1.00 9.36 O ATOM 1119 CB VAL A 70 7.506 0.689 5.706 1.00 8.69 C ATOM 1120 CG1 VAL A 70 9.006 0.399 5.888 1.00 9.76 C ATOM 1121 CG2 VAL A 70 6.790 1.202 6.967 1.00 8.54 C ATOM 0 H VAL A 70 5.515 0.910 4.254 1.00 4.29 H new ATOM 0 HA VAL A 70 7.673 2.692 4.979 1.00 6.26 H new ATOM 0 HB VAL A 70 7.041 -0.265 5.457 1.00 8.69 H new ATOM 0 HG11 VAL A 70 9.140 -0.345 6.673 1.00 9.76 H new ATOM 0 HG12 VAL A 70 9.419 0.019 4.953 1.00 9.76 H new ATOM 0 HG13 VAL A 70 9.523 1.317 6.167 1.00 9.76 H new ATOM 0 HG21 VAL A 70 6.893 0.470 7.768 1.00 8.54 H new ATOM 0 HG22 VAL A 70 7.235 2.146 7.280 1.00 8.54 H new ATOM 0 HG23 VAL A 70 5.733 1.354 6.749 1.00 8.54 H new ATOM 1131 N LEU A 71 9.260 2.112 3.171 1.00 12.71 N ATOM 1132 CA LEU A 71 10.158 1.803 2.102 1.00 16.06 C ATOM 1133 C LEU A 71 11.328 1.006 2.566 1.00 18.09 C ATOM 1134 O LEU A 71 11.646 0.901 3.749 1.00 19.26 O ATOM 1135 CB LEU A 71 10.650 3.107 1.451 1.00 17.10 C ATOM 1136 CG LEU A 71 9.611 4.065 0.845 1.00 19.37 C ATOM 1137 CD1 LEU A 71 10.395 4.945 -0.143 1.00 19.57 C ATOM 1138 CD2 LEU A 71 8.465 3.310 0.150 1.00 17.51 C ATOM 0 H LEU A 71 9.497 2.962 3.683 1.00 12.71 H new ATOM 0 HA LEU A 71 9.613 1.199 1.376 1.00 16.06 H new ATOM 0 HB2 LEU A 71 11.212 3.661 2.203 1.00 17.10 H new ATOM 0 HB3 LEU A 71 11.352 2.838 0.662 1.00 17.10 H new ATOM 0 HG LEU A 71 9.125 4.662 1.617 1.00 19.37 H new ATOM 0 HD11 LEU A 71 9.716 5.655 -0.615 1.00 19.57 H new ATOM 0 HD12 LEU A 71 11.174 5.488 0.392 1.00 19.57 H new ATOM 0 HD13 LEU A 71 10.851 4.316 -0.907 1.00 19.57 H new ATOM 0 HD21 LEU A 71 7.755 4.027 -0.263 1.00 17.51 H new ATOM 0 HD22 LEU A 71 8.869 2.695 -0.654 1.00 17.51 H new ATOM 0 HD23 LEU A 71 7.957 2.673 0.874 1.00 17.51 H new ATOM 1150 N ARG A 72 12.053 0.355 1.638 1.00 21.47 N ATOM 1151 CA ARG A 72 13.180 -0.455 1.979 1.00 25.83 C ATOM 1152 C ARG A 72 14.464 0.301 1.986 1.00 27.74 C ATOM 1153 O ARG A 72 14.763 1.095 1.096 1.00 30.65 O ATOM 1154 CB ARG A 72 13.167 -1.533 0.882 1.00 28.49 C ATOM 1155 CG ARG A 72 14.400 -2.432 0.771 1.00 31.79 C ATOM 1156 CD ARG A 72 14.207 -3.772 0.059 1.00 34.05 C ATOM 1157 NE ARG A 72 14.490 -3.466 -1.371 1.00 35.08 N ATOM 1158 CZ ARG A 72 14.069 -4.147 -2.476 1.00 34.67 C ATOM 1159 NH1 ARG A 72 13.364 -5.311 -2.370 1.00 35.02 N ATOM 1160 NH2 ARG A 72 14.264 -3.593 -3.708 1.00 34.97 N ATOM 0 H ARG A 72 11.854 0.392 0.638 1.00 21.47 H new ATOM 0 HA ARG A 72 13.111 -0.854 2.991 1.00 25.83 H new ATOM 0 HB2 ARG A 72 12.298 -2.170 1.045 1.00 28.49 H new ATOM 0 HB3 ARG A 72 13.023 -1.037 -0.078 1.00 28.49 H new ATOM 0 HG2 ARG A 72 15.180 -1.878 0.249 1.00 31.79 H new ATOM 0 HG3 ARG A 72 14.769 -2.631 1.777 1.00 31.79 H new ATOM 0 HD2 ARG A 72 14.887 -4.531 0.447 1.00 34.05 H new ATOM 0 HD3 ARG A 72 13.194 -4.153 0.193 1.00 34.05 H new ATOM 0 HE ARG A 72 15.070 -2.646 -1.546 1.00 35.08 H new ATOM 0 HH11 ARG A 72 13.141 -5.690 -1.450 1.00 35.02 H new ATOM 0 HH12 ARG A 72 13.060 -5.802 -3.211 1.00 35.02 H new ATOM 0 HH21 ARG A 72 14.718 -2.684 -3.792 1.00 34.97 H new ATOM 0 HH22 ARG A 72 13.956 -4.088 -4.545 1.00 34.97 H new ATOM 1174 N LEU A 73 15.249 0.130 3.065 1.00 28.93 N ATOM 1175 CA LEU A 73 16.495 0.815 3.217 1.00 30.76 C ATOM 1176 C LEU A 73 17.642 -0.039 2.796 1.00 32.18 C ATOM 1177 O LEU A 73 18.116 -0.839 3.601 1.00 32.31 O ATOM 1178 CB LEU A 73 16.659 0.963 4.739 1.00 30.53 C ATOM 1179 CG LEU A 73 15.578 1.725 5.523 1.00 30.16 C ATOM 1180 CD1 LEU A 73 15.840 1.812 7.036 1.00 29.11 C ATOM 1181 CD2 LEU A 73 15.290 3.035 4.770 1.00 29.57 C ATOM 0 H LEU A 73 15.017 -0.490 3.841 1.00 28.93 H new ATOM 0 HA LEU A 73 16.490 1.738 2.637 1.00 30.76 H new ATOM 0 HB2 LEU A 73 16.732 -0.038 5.163 1.00 30.53 H new ATOM 0 HB3 LEU A 73 17.613 1.458 4.923 1.00 30.53 H new ATOM 0 HG LEU A 73 14.644 1.163 5.544 1.00 30.16 H new ATOM 0 HD11 LEU A 73 15.031 2.365 7.514 1.00 29.11 H new ATOM 0 HD12 LEU A 73 15.890 0.807 7.455 1.00 29.11 H new ATOM 0 HD13 LEU A 73 16.785 2.326 7.213 1.00 29.11 H new ATOM 0 HD21 LEU A 73 14.525 3.600 5.302 1.00 29.57 H new ATOM 0 HD22 LEU A 73 16.203 3.628 4.709 1.00 29.57 H new ATOM 0 HD23 LEU A 73 14.938 2.807 3.764 1.00 29.57 H new ATOM 1193 N ARG A 74 18.103 0.075 1.538 1.00 33.82 N ATOM 1194 CA ARG A 74 19.135 -0.696 0.918 1.00 35.33 C ATOM 1195 C ARG A 74 20.336 0.113 0.566 1.00 36.22 C ATOM 1196 O ARG A 74 21.388 -0.104 1.165 1.00 36.70 O ATOM 1197 CB ARG A 74 18.599 -1.414 -0.332 1.00 36.91 C ATOM 1198 CG ARG A 74 19.499 -2.362 -1.128 1.00 38.62 C ATOM 1199 CD ARG A 74 19.015 -2.890 -2.480 1.00 39.75 C ATOM 1200 NE ARG A 74 18.129 -4.037 -2.134 1.00 41.13 N ATOM 1201 CZ ARG A 74 17.712 -4.983 -3.025 1.00 41.91 C ATOM 1202 NH1 ARG A 74 18.052 -4.891 -4.343 1.00 42.75 N ATOM 1203 NH2 ARG A 74 16.994 -6.070 -2.617 1.00 41.93 N ATOM 0 H ARG A 74 17.717 0.770 0.899 1.00 33.82 H new ATOM 0 HA ARG A 74 19.452 -1.433 1.655 1.00 35.33 H new ATOM 0 HB2 ARG A 74 17.723 -1.985 -0.025 1.00 36.91 H new ATOM 0 HB3 ARG A 74 18.252 -0.644 -1.022 1.00 36.91 H new ATOM 0 HG2 ARG A 74 20.447 -1.851 -1.296 1.00 38.62 H new ATOM 0 HG3 ARG A 74 19.709 -3.224 -0.495 1.00 38.62 H new ATOM 0 HD2 ARG A 74 18.474 -2.124 -3.035 1.00 39.75 H new ATOM 0 HD3 ARG A 74 19.850 -3.207 -3.105 1.00 39.75 H new ATOM 0 HE ARG A 74 17.813 -4.121 -1.168 1.00 41.13 H new ATOM 0 HH11 ARG A 74 18.622 -4.111 -4.669 1.00 42.75 H new ATOM 0 HH12 ARG A 74 17.736 -5.602 -5.002 1.00 42.75 H new ATOM 0 HH21 ARG A 74 16.760 -6.186 -1.631 1.00 41.93 H new ATOM 0 HH22 ARG A 74 16.691 -6.766 -3.298 1.00 41.93 H new ATOM 1217 N GLY A 75 20.125 1.016 -0.408 1.00 36.31 N ATOM 1218 CA GLY A 75 21.161 1.831 -0.963 1.00 36.07 C ATOM 1219 C GLY A 75 20.599 2.582 -2.120 1.00 36.16 C ATOM 1220 O GLY A 75 20.975 2.358 -3.270 1.00 36.26 O ATOM 0 H GLY A 75 19.208 1.184 -0.821 1.00 36.31 H new ATOM 0 HA2 GLY A 75 21.543 2.522 -0.212 1.00 36.07 H new ATOM 0 HA3 GLY A 75 21.999 1.213 -1.283 1.00 36.07 H new ATOM 1224 N GLY A 76 19.599 3.458 -1.915 1.00 36.05 N ATOM 1225 CA GLY A 76 19.073 4.184 -3.030 1.00 36.19 C ATOM 1226 C GLY A 76 18.084 3.445 -3.920 1.00 36.20 C ATOM 1227 O GLY A 76 17.094 2.890 -3.374 1.00 36.13 O ATOM 1228 OXT GLY A 76 18.182 3.485 -5.176 1.00 36.27 O ATOM 0 H GLY A 76 19.167 3.660 -1.013 1.00 36.05 H new ATOM 0 HA2 GLY A 76 18.585 5.082 -2.652 1.00 36.19 H new ATOM 0 HA3 GLY A 76 19.909 4.511 -3.648 1.00 36.19 H new TER 1232 GLY A 76