USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 55 THR OG1 : rot -47:sc= 1.84 USER MOD Set 1.2: A 57 SER OG : rot -59:sc= 0.71 USER MOD Set 2.1: A 22 THR OG1 : rot 180:sc= 0.316 USER MOD Set 2.2: A 25 ASN : amide:sc= 0.336 K(o=0.65,f=0) USER MOD Set 3.1: A 7 THR OG1 : rot 180:sc= 0.0305 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 4.1: A 6 LYS NZ :NH3+ -109:sc= 2.09 (180deg=0.502) USER MOD Set 4.2: A 12 THR OG1 : rot -124:sc= 0.712 USER MOD Single : A 1 MET CE :methyl -179:sc=-0.000935 (180deg=-0.00729) USER MOD Single : A 1 MET N :NH3+ -166:sc= 2.44 (180deg=1.94) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 11 LYS NZ :NH3+ -159:sc= 1.35 (180deg=1.01) 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+ -133:sc= -0.13 (180deg=-1.22!) USER MOD Single : A 29 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000929) USER MOD Single : A 31 GLN : amide:sc= -0.175 X(o=-0.18,f=-0.44) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.754 K(o=-0.75,f=-2.9!) USER MOD Single : A 41 GLN : amide:sc= 1.21 K(o=1.2,f=-3.8!) USER MOD Single : A 48 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0784) USER MOD Single : A 49 GLN :FLIP amide:sc= 0 F(o=-1,f=0) USER MOD Single : A 59 TYR OH : rot 15:sc= 0.385 USER MOD Single : A 60 ASN : amide:sc= -0.0793 X(o=-0.079,f=-0.079) 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 180:sc= 0 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=-0.011) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.746 -6.675 -4.917 1.00 9.67 N ATOM 2 CA MET A 1 11.573 -6.869 -3.445 1.00 10.38 C ATOM 3 C MET A 1 10.228 -7.315 -3.074 1.00 9.62 C ATOM 4 O MET A 1 9.164 -6.985 -3.613 1.00 9.62 O ATOM 5 CB MET A 1 11.950 -5.521 -2.806 1.00 13.77 C ATOM 6 CG MET A 1 12.305 -5.375 -1.352 1.00 16.29 C ATOM 7 SD MET A 1 12.680 -3.692 -0.949 1.00 17.17 S ATOM 8 CE MET A 1 11.002 -3.308 -0.389 1.00 16.11 C ATOM 0 H1 MET A 1 12.759 -6.594 -5.140 1.00 9.67 H new ATOM 0 H2 MET A 1 11.344 -7.489 -5.424 1.00 9.67 H new ATOM 0 H3 MET A 1 11.256 -5.807 -5.213 1.00 9.67 H new ATOM 0 HA MET A 1 12.213 -7.674 -3.082 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.799 -5.137 -3.372 1.00 13.77 H new ATOM 0 HB3 MET A 1 11.113 -4.847 -2.989 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.476 -5.723 -0.736 1.00 16.29 H new ATOM 0 HG3 MET A 1 13.162 -6.007 -1.119 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.951 -2.263 -0.083 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.298 -3.483 -1.203 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.745 -3.947 0.456 1.00 16.11 H new ATOM 20 N GLN A 2 10.253 -8.174 -2.017 1.00 9.27 N ATOM 21 CA GLN A 2 9.038 -8.727 -1.465 1.00 9.07 C ATOM 22 C GLN A 2 8.571 -7.893 -0.312 1.00 8.72 C ATOM 23 O GLN A 2 9.370 -7.451 0.473 1.00 8.22 O ATOM 24 CB GLN A 2 9.248 -10.185 -1.099 1.00 14.46 C ATOM 25 CG GLN A 2 7.970 -10.773 -0.431 1.00 17.01 C ATOM 26 CD GLN A 2 8.152 -12.267 -0.286 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.413 -12.758 0.800 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.096 -13.012 -1.412 1.00 19.49 N ATOM 0 H GLN A 2 11.107 -8.481 -1.551 1.00 9.27 H new ATOM 0 HA GLN A 2 8.245 -8.702 -2.212 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.494 -10.758 -1.993 1.00 14.46 H new ATOM 0 HB3 GLN A 2 10.095 -10.276 -0.419 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.807 -10.314 0.544 1.00 17.01 H new ATOM 0 HG3 GLN A 2 7.091 -10.555 -1.037 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.875 -12.571 -2.305 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.275 -14.015 -1.369 1.00 19.49 H new ATOM 37 N ILE A 3 7.224 -7.645 -0.258 1.00 5.87 N ATOM 38 CA ILE A 3 6.580 -6.995 0.960 1.00 5.07 C ATOM 39 C ILE A 3 5.207 -7.658 1.252 1.00 4.01 C ATOM 40 O ILE A 3 4.674 -8.460 0.469 1.00 4.61 O ATOM 41 CB ILE A 3 6.376 -5.478 0.764 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.504 -5.145 -0.456 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.715 -4.834 0.815 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.954 -3.680 -0.511 1.00 10.83 C ATOM 0 H ILE A 3 6.572 -7.872 -1.009 1.00 5.87 H new ATOM 0 HA ILE A 3 7.257 -7.142 1.802 1.00 5.07 H new ATOM 0 HB ILE A 3 5.782 -5.052 1.573 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.086 -5.330 -1.359 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.659 -5.833 -0.475 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.607 -3.758 0.679 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.178 -5.033 1.782 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.344 -5.238 0.022 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.352 -3.551 -1.411 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.338 -3.489 0.368 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.788 -2.979 -0.529 1.00 10.83 H new ATOM 56 N PHE A 4 4.601 -7.333 2.424 1.00 4.55 N ATOM 57 CA PHE A 4 3.404 -7.887 2.947 1.00 4.68 C ATOM 58 C PHE A 4 2.436 -6.703 3.095 1.00 5.30 C ATOM 59 O PHE A 4 2.762 -5.708 3.741 1.00 5.58 O ATOM 60 CB PHE A 4 3.659 -8.673 4.247 1.00 4.83 C ATOM 61 CG PHE A 4 4.708 -9.713 4.127 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.678 -10.635 3.056 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.687 -9.914 5.124 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.597 -11.739 3.021 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.579 -10.969 5.118 1.00 10.61 C ATOM 66 CZ PHE A 4 6.517 -11.836 4.035 1.00 8.90 C ATOM 0 H PHE A 4 4.994 -6.624 3.043 1.00 4.55 H new ATOM 0 HA PHE A 4 2.967 -8.637 2.288 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.944 -7.973 5.033 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.728 -9.145 4.563 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.960 -10.509 2.259 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.742 -9.204 5.936 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.565 -12.467 2.224 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.291 -11.113 5.918 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.239 -12.638 3.988 1.00 8.90 H new ATOM 76 N VAL A 5 1.139 -6.836 2.653 1.00 4.44 N ATOM 77 CA VAL A 5 0.120 -5.835 2.967 1.00 3.87 C ATOM 78 C VAL A 5 -1.027 -6.469 3.760 1.00 4.93 C ATOM 79 O VAL A 5 -1.609 -7.489 3.381 1.00 6.84 O ATOM 80 CB VAL A 5 -0.421 -5.270 1.670 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.486 -4.158 1.992 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.737 -4.607 0.902 1.00 9.13 C ATOM 0 H VAL A 5 0.804 -7.619 2.091 1.00 4.44 H new ATOM 0 HA VAL A 5 0.566 -5.044 3.570 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.873 -6.069 1.082 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.878 -3.749 1.061 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.302 -4.592 2.569 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.017 -3.361 2.569 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.363 -4.195 -0.035 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.163 -3.806 1.506 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.506 -5.350 0.691 1.00 9.13 H new ATOM 92 N LYS A 6 -1.402 -5.922 4.942 1.00 6.04 N ATOM 93 CA LYS A 6 -2.286 -6.522 5.927 1.00 6.12 C ATOM 94 C LYS A 6 -3.569 -5.728 5.961 1.00 6.57 C ATOM 95 O LYS A 6 -3.608 -4.496 6.154 1.00 5.76 O ATOM 96 CB LYS A 6 -1.633 -6.498 7.349 1.00 7.45 C ATOM 97 CG LYS A 6 -2.271 -7.401 8.453 1.00 11.12 C ATOM 98 CD LYS A 6 -2.111 -8.915 8.129 1.00 14.54 C ATOM 99 CE LYS A 6 -2.717 -9.764 9.253 1.00 18.84 C ATOM 100 NZ LYS A 6 -2.861 -11.165 8.925 1.00 20.55 N ATOM 0 H LYS A 6 -1.070 -5.003 5.233 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.477 -7.559 5.652 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.587 -6.785 7.243 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.646 -5.469 7.708 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -1.804 -7.184 9.414 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -3.330 -7.161 8.551 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -2.602 -9.146 7.184 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.056 -9.159 8.008 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -2.091 -9.673 10.140 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -3.696 -9.360 9.511 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -3.869 -11.391 8.802 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -2.350 -11.369 8.042 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -2.468 -11.744 9.694 1.00 20.55 H new ATOM 114 N THR A 7 -4.644 -6.521 5.717 1.00 7.41 N ATOM 115 CA THR A 7 -5.909 -5.933 5.467 1.00 7.48 C ATOM 116 C THR A 7 -6.655 -5.561 6.791 1.00 8.75 C ATOM 117 O THR A 7 -6.313 -5.973 7.908 1.00 8.58 O ATOM 118 CB THR A 7 -6.813 -6.609 4.493 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.590 -7.725 5.025 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.999 -7.015 3.335 1.00 9.17 C ATOM 0 H THR A 7 -4.625 -7.541 5.696 1.00 7.41 H new ATOM 0 HA THR A 7 -5.634 -5.023 4.934 1.00 7.48 H new ATOM 0 HB THR A 7 -7.582 -5.890 4.210 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.151 -8.101 4.315 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.633 -7.514 2.602 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.545 -6.133 2.882 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.216 -7.699 3.663 1.00 9.17 H new ATOM 128 N LEU A 8 -7.722 -4.764 6.711 1.00 9.84 N ATOM 129 CA LEU A 8 -8.551 -4.419 7.864 1.00 14.15 C ATOM 130 C LEU A 8 -9.234 -5.653 8.447 1.00 17.37 C ATOM 131 O LEU A 8 -9.459 -5.776 9.626 1.00 17.01 O ATOM 132 CB LEU A 8 -9.750 -3.422 7.504 1.00 16.63 C ATOM 133 CG LEU A 8 -9.291 -1.979 7.089 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.500 -1.148 6.625 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.461 -1.284 8.229 1.00 18.59 C ATOM 0 H LEU A 8 -8.036 -4.338 5.839 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.856 -3.953 8.562 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.333 -3.853 6.690 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.414 -3.345 8.365 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.612 -2.057 6.240 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.168 -0.150 6.340 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.968 -1.633 5.768 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -11.223 -1.072 7.438 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -8.161 -0.287 7.905 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.073 -1.204 9.128 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.573 -1.878 8.446 1.00 18.59 H new ATOM 147 N THR A 9 -9.672 -6.634 7.663 1.00 18.33 N ATOM 148 CA THR A 9 -10.318 -7.837 8.115 1.00 19.24 C ATOM 149 C THR A 9 -9.299 -8.960 8.293 1.00 19.48 C ATOM 150 O THR A 9 -9.710 -10.087 8.491 1.00 23.14 O ATOM 151 CB THR A 9 -11.421 -8.420 7.226 1.00 18.97 C ATOM 152 OG1 THR A 9 -11.026 -8.538 5.840 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.547 -7.369 7.201 1.00 19.70 C ATOM 0 H THR A 9 -9.576 -6.598 6.648 1.00 18.33 H new ATOM 0 HA THR A 9 -10.789 -7.504 9.040 1.00 19.24 H new ATOM 0 HB THR A 9 -11.683 -9.402 7.621 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.766 -8.916 5.320 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.367 -7.729 6.579 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.908 -7.199 8.215 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.164 -6.435 6.791 1.00 19.70 H new ATOM 161 N GLY A 10 -8.013 -8.645 8.277 1.00 19.43 N ATOM 162 CA GLY A 10 -7.013 -9.587 8.739 1.00 18.74 C ATOM 163 C GLY A 10 -6.337 -10.450 7.743 1.00 17.62 C ATOM 164 O GLY A 10 -5.425 -11.206 8.032 1.00 19.74 O ATOM 0 H GLY A 10 -7.642 -7.752 7.952 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.243 -9.021 9.263 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.486 -10.238 9.474 1.00 18.74 H new ATOM 168 N LYS A 11 -6.645 -10.318 6.459 1.00 13.56 N ATOM 169 CA LYS A 11 -5.906 -10.973 5.413 1.00 11.91 C ATOM 170 C LYS A 11 -4.474 -10.425 5.156 1.00 10.18 C ATOM 171 O LYS A 11 -4.158 -9.255 5.267 1.00 9.10 O ATOM 172 CB LYS A 11 -6.715 -10.934 4.096 1.00 13.43 C ATOM 173 CG LYS A 11 -6.210 -11.899 2.999 1.00 16.69 C ATOM 174 CD LYS A 11 -7.244 -12.002 1.921 1.00 17.92 C ATOM 175 CE LYS A 11 -6.776 -12.867 0.748 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.842 -12.959 -0.182 1.00 21.93 N ATOM 0 H LYS A 11 -7.421 -9.748 6.123 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.764 -11.994 5.768 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.756 -11.170 4.318 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.696 -9.917 3.704 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.269 -11.537 2.584 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.013 -12.882 3.426 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.159 -12.423 2.337 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.488 -11.004 1.558 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.897 -12.427 0.277 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.488 -13.859 1.097 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.703 -13.793 -0.787 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.743 -13.049 0.330 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -7.863 -12.103 -0.772 1.00 21.93 H new ATOM 190 N THR A 12 -3.564 -11.313 4.763 1.00 9.63 N ATOM 191 CA THR A 12 -2.163 -10.949 4.380 1.00 9.85 C ATOM 192 C THR A 12 -1.842 -11.121 2.906 1.00 11.66 C ATOM 193 O THR A 12 -1.843 -12.257 2.387 1.00 12.33 O ATOM 194 CB THR A 12 -1.113 -11.766 5.169 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.439 -12.103 6.539 1.00 10.91 O ATOM 196 CG2 THR A 12 0.225 -11.099 5.097 1.00 9.63 C ATOM 0 H THR A 12 -3.758 -12.312 4.694 1.00 9.63 H new ATOM 0 HA THR A 12 -2.109 -9.888 4.626 1.00 9.85 H new ATOM 0 HB THR A 12 -1.100 -12.732 4.664 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.732 -11.775 7.134 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.954 -11.685 5.657 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.540 -11.026 4.056 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.157 -10.099 5.526 1.00 9.63 H new ATOM 204 N ILE A 13 -1.420 -10.066 2.191 1.00 10.42 N ATOM 205 CA ILE A 13 -1.264 -10.110 0.776 1.00 11.84 C ATOM 206 C ILE A 13 0.211 -9.996 0.521 1.00 10.55 C ATOM 207 O ILE A 13 0.868 -9.115 1.005 1.00 11.92 O ATOM 208 CB ILE A 13 -2.017 -8.925 0.140 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.418 -8.679 0.764 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.021 -9.181 -1.352 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.173 -7.490 0.247 1.00 16.46 C ATOM 0 H ILE A 13 -1.183 -9.165 2.606 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.667 -11.027 0.346 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.513 -7.981 0.347 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.027 -9.569 0.602 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.298 -8.567 1.842 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.544 -8.370 -1.859 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.995 -9.234 -1.715 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.528 -10.124 -1.558 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.135 -7.420 0.755 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.597 -6.584 0.434 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.337 -7.601 -0.825 1.00 16.46 H new ATOM 223 N THR A 14 0.721 -10.873 -0.339 1.00 9.39 N ATOM 224 CA THR A 14 2.129 -10.880 -0.625 1.00 9.63 C ATOM 225 C THR A 14 2.394 -10.275 -1.955 1.00 11.20 C ATOM 226 O THR A 14 1.652 -10.594 -2.887 1.00 11.63 O ATOM 227 CB THR A 14 2.715 -12.274 -0.755 1.00 10.38 C ATOM 228 OG1 THR A 14 2.393 -12.999 0.370 1.00 16.30 O ATOM 229 CG2 THR A 14 4.212 -12.197 -0.677 1.00 11.66 C ATOM 0 H THR A 14 0.177 -11.576 -0.839 1.00 9.39 H new ATOM 0 HA THR A 14 2.573 -10.339 0.211 1.00 9.63 H new ATOM 0 HB THR A 14 2.347 -12.706 -1.686 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.766 -13.902 0.295 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.633 -13.198 -0.770 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.587 -11.569 -1.485 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.505 -11.768 0.281 1.00 11.66 H new ATOM 237 N LEU A 15 3.399 -9.309 -2.194 1.00 8.29 N ATOM 238 CA LEU A 15 3.539 -8.601 -3.425 1.00 9.03 C ATOM 239 C LEU A 15 4.956 -8.711 -3.965 1.00 8.59 C ATOM 240 O LEU A 15 5.806 -9.184 -3.216 1.00 7.79 O ATOM 241 CB LEU A 15 3.240 -7.075 -3.405 1.00 11.08 C ATOM 242 CG LEU A 15 1.991 -6.713 -2.622 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.898 -5.175 -2.888 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.635 -7.357 -2.977 1.00 15.27 C ATOM 0 H LEU A 15 4.097 -9.052 -1.496 1.00 8.29 H new ATOM 0 HA LEU A 15 2.782 -9.088 -4.039 1.00 9.03 H new ATOM 0 HB2 LEU A 15 4.094 -6.551 -2.975 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.132 -6.720 -4.430 1.00 11.08 H new ATOM 0 HG LEU A 15 2.120 -7.078 -1.603 1.00 15.79 H new ATOM 0 HD11 LEU A 15 1.026 -4.769 -2.375 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.799 -4.686 -2.516 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.804 -4.996 -3.959 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.136 -6.974 -2.308 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.375 -7.114 -4.007 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.706 -8.439 -2.867 1.00 15.27 H new ATOM 256 N GLU A 16 5.209 -8.320 -5.225 1.00 11.04 N ATOM 257 CA GLU A 16 6.576 -8.172 -5.721 1.00 11.50 C ATOM 258 C GLU A 16 6.559 -6.736 -6.166 1.00 10.13 C ATOM 259 O GLU A 16 5.812 -6.356 -7.083 1.00 9.83 O ATOM 260 CB GLU A 16 6.828 -9.237 -6.814 1.00 17.22 C ATOM 261 CG GLU A 16 8.103 -9.058 -7.602 1.00 23.33 C ATOM 262 CD GLU A 16 9.401 -9.235 -6.693 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.561 -10.406 -6.311 1.00 28.86 O ATOM 264 OE2 GLU A 16 10.255 -8.331 -6.553 1.00 28.90 O ATOM 0 H GLU A 16 4.486 -8.103 -5.911 1.00 11.04 H new ATOM 0 HA GLU A 16 7.397 -8.345 -5.026 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.845 -10.220 -6.344 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.987 -9.230 -7.507 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.130 -9.782 -8.416 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.112 -8.067 -8.056 1.00 23.33 H new ATOM 271 N VAL A 17 7.406 -5.886 -5.551 1.00 8.99 N ATOM 272 CA VAL A 17 7.580 -4.527 -5.915 1.00 8.85 C ATOM 273 C VAL A 17 9.032 -4.031 -6.135 1.00 8.04 C ATOM 274 O VAL A 17 9.922 -4.724 -5.533 1.00 8.99 O ATOM 275 CB VAL A 17 6.960 -3.585 -4.832 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.427 -3.826 -4.705 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.616 -3.899 -3.501 1.00 10.54 C ATOM 0 H VAL A 17 7.992 -6.168 -4.765 1.00 8.99 H new ATOM 0 HA VAL A 17 7.080 -4.484 -6.882 1.00 8.85 H new ATOM 0 HB VAL A 17 7.127 -2.547 -5.119 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.016 -3.160 -3.946 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.947 -3.625 -5.663 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.244 -4.861 -4.417 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.199 -3.253 -2.728 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.431 -4.941 -3.241 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.690 -3.729 -3.576 1.00 10.54 H new ATOM 287 N GLU A 18 9.264 -2.909 -6.843 1.00 7.29 N ATOM 288 CA GLU A 18 10.544 -2.296 -6.900 1.00 7.08 C ATOM 289 C GLU A 18 10.627 -1.247 -5.733 1.00 6.45 C ATOM 290 O GLU A 18 9.660 -0.663 -5.294 1.00 5.28 O ATOM 291 CB GLU A 18 10.872 -1.726 -8.281 1.00 10.28 C ATOM 292 CG GLU A 18 10.772 -2.774 -9.434 1.00 12.65 C ATOM 293 CD GLU A 18 11.529 -2.254 -10.631 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.729 -1.937 -10.393 1.00 18.17 O ATOM 295 OE2 GLU A 18 10.894 -2.013 -11.733 1.00 14.33 O ATOM 0 H GLU A 18 8.547 -2.424 -7.383 1.00 7.29 H new ATOM 0 HA GLU A 18 11.323 -3.044 -6.752 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.194 -0.900 -8.493 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.881 -1.314 -8.264 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.185 -3.730 -9.112 1.00 12.65 H new ATOM 0 HG3 GLU A 18 9.728 -2.950 -9.695 1.00 12.65 H new ATOM 302 N PRO A 19 11.868 -0.927 -5.271 1.00 7.24 N ATOM 303 CA PRO A 19 12.097 0.144 -4.206 1.00 7.07 C ATOM 304 C PRO A 19 11.852 1.546 -4.811 1.00 6.65 C ATOM 305 O PRO A 19 11.719 2.508 -4.098 1.00 6.37 O ATOM 306 CB PRO A 19 13.525 -0.116 -3.803 1.00 7.61 C ATOM 307 CG PRO A 19 14.248 -0.723 -5.010 1.00 8.16 C ATOM 308 CD PRO A 19 13.102 -1.667 -5.501 1.00 7.49 C ATOM 0 HA PRO A 19 11.427 0.110 -3.347 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.009 0.810 -3.493 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.564 -0.796 -2.952 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.533 0.022 -5.753 1.00 8.16 H new ATOM 0 HG3 PRO A 19 15.155 -1.262 -4.735 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.221 -1.914 -6.556 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.105 -2.608 -4.951 1.00 7.49 H new ATOM 316 N SER A 20 11.796 1.569 -6.128 1.00 6.80 N ATOM 317 CA SER A 20 11.587 2.659 -6.988 1.00 6.28 C ATOM 318 C SER A 20 10.190 2.769 -7.488 1.00 8.45 C ATOM 319 O SER A 20 9.915 3.629 -8.286 1.00 7.26 O ATOM 320 CB SER A 20 12.526 2.460 -8.269 1.00 8.57 C ATOM 321 OG SER A 20 12.264 1.253 -8.995 1.00 11.13 O ATOM 0 H SER A 20 11.913 0.706 -6.659 1.00 6.80 H new ATOM 0 HA SER A 20 11.809 3.560 -6.417 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.397 3.311 -8.938 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.568 2.461 -7.948 1.00 8.57 H new ATOM 0 HG SER A 20 12.870 1.195 -9.763 1.00 11.13 H new ATOM 327 N ASP A 21 9.280 1.893 -6.982 1.00 7.50 N ATOM 328 CA ASP A 21 7.889 2.014 -7.424 1.00 7.70 C ATOM 329 C ASP A 21 7.054 2.910 -6.555 1.00 7.08 C ATOM 330 O ASP A 21 7.378 3.057 -5.380 1.00 8.11 O ATOM 331 CB ASP A 21 7.138 0.597 -7.493 1.00 11.00 C ATOM 332 CG ASP A 21 7.536 -0.218 -8.661 1.00 15.32 C ATOM 333 OD1 ASP A 21 8.004 0.319 -9.714 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.304 -1.477 -8.641 1.00 14.36 O ATOM 0 H ASP A 21 9.476 1.148 -6.314 1.00 7.50 H new ATOM 0 HA ASP A 21 7.977 2.452 -8.418 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.346 0.038 -6.581 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.062 0.765 -7.525 1.00 11.00 H new ATOM 339 N THR A 22 6.152 3.577 -7.153 1.00 5.37 N ATOM 340 CA THR A 22 5.314 4.518 -6.408 1.00 6.01 C ATOM 341 C THR A 22 4.146 3.812 -5.704 1.00 8.01 C ATOM 342 O THR A 22 3.704 2.747 -6.174 1.00 8.11 O ATOM 343 CB THR A 22 4.759 5.713 -7.211 1.00 8.92 C ATOM 344 OG1 THR A 22 4.126 5.321 -8.397 1.00 10.22 O ATOM 345 CG2 THR A 22 5.928 6.706 -7.542 1.00 9.65 C ATOM 0 H THR A 22 5.949 3.514 -8.151 1.00 5.37 H new ATOM 0 HA THR A 22 6.011 4.936 -5.681 1.00 6.01 H new ATOM 0 HB THR A 22 4.006 6.199 -6.591 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.792 6.113 -8.867 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.538 7.551 -8.109 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.373 7.066 -6.614 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.686 6.192 -8.132 1.00 9.65 H new ATOM 353 N ILE A 23 3.638 4.392 -4.627 1.00 8.32 N ATOM 354 CA ILE A 23 2.496 3.914 -3.818 1.00 9.92 C ATOM 355 C ILE A 23 1.212 3.696 -4.647 1.00 10.01 C ATOM 356 O ILE A 23 0.564 2.712 -4.455 1.00 8.71 O ATOM 357 CB ILE A 23 2.293 4.892 -2.653 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.576 4.811 -1.727 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.913 4.832 -1.855 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.828 3.445 -1.020 1.00 12.30 C ATOM 0 H ILE A 23 4.026 5.262 -4.262 1.00 8.32 H new ATOM 0 HA ILE A 23 2.728 2.924 -3.425 1.00 9.92 H new ATOM 0 HB ILE A 23 2.188 5.882 -3.097 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.451 5.051 -2.332 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.496 5.583 -0.962 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.918 5.581 -1.063 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.088 5.032 -2.539 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.789 3.842 -1.417 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.732 3.510 -0.415 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.979 3.205 -0.380 1.00 12.30 H new ATOM 0 HD13 ILE A 23 3.949 2.664 -1.770 1.00 12.30 H new ATOM 372 N GLU A 24 0.982 4.533 -5.681 1.00 9.54 N ATOM 373 CA GLU A 24 -0.107 4.384 -6.658 1.00 11.81 C ATOM 374 C GLU A 24 -0.096 3.063 -7.364 1.00 11.14 C ATOM 375 O GLU A 24 -1.058 2.303 -7.536 1.00 10.62 O ATOM 376 CB GLU A 24 0.002 5.413 -7.818 1.00 19.24 C ATOM 377 CG GLU A 24 -1.268 5.650 -8.678 1.00 27.76 C ATOM 378 CD GLU A 24 -0.942 6.590 -9.734 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.979 7.830 -9.478 1.00 34.80 O ATOM 380 OE2 GLU A 24 -0.659 6.141 -10.871 1.00 36.51 O ATOM 0 H GLU A 24 1.566 5.350 -5.860 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.003 4.514 -6.052 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.306 6.370 -7.393 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.804 5.090 -8.482 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.618 4.709 -9.103 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.076 6.041 -8.060 1.00 27.76 H new ATOM 387 N ASN A 25 1.156 2.708 -7.810 1.00 9.43 N ATOM 388 CA ASN A 25 1.474 1.364 -8.363 1.00 10.96 C ATOM 389 C ASN A 25 1.292 0.184 -7.337 1.00 9.68 C ATOM 390 O ASN A 25 0.671 -0.813 -7.731 1.00 9.33 O ATOM 391 CB ASN A 25 2.948 1.185 -8.894 1.00 16.78 C ATOM 392 CG ASN A 25 3.127 1.784 -10.282 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.798 1.187 -11.336 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.506 3.099 -10.367 1.00 24.70 N ATOM 0 H ASN A 25 1.954 3.342 -7.793 1.00 9.43 H new ATOM 0 HA ASN A 25 0.754 1.316 -9.180 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.644 1.659 -8.201 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.198 0.124 -8.921 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.516 3.569 -11.272 1.00 24.70 H new ATOM 0 HD22 ASN A 25 3.778 3.607 -9.525 1.00 24.70 H new ATOM 401 N VAL A 26 1.682 0.304 -6.018 1.00 6.52 N ATOM 402 CA VAL A 26 1.361 -0.690 -4.923 1.00 5.53 C ATOM 403 C VAL A 26 -0.167 -0.928 -4.759 1.00 4.42 C ATOM 404 O VAL A 26 -0.628 -2.107 -4.834 1.00 3.40 O ATOM 405 CB VAL A 26 1.981 -0.335 -3.579 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.784 -1.496 -2.602 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.496 -0.125 -3.796 1.00 8.12 C ATOM 0 H VAL A 26 2.230 1.097 -5.684 1.00 6.52 H new ATOM 0 HA VAL A 26 1.819 -1.621 -5.257 1.00 5.53 H new ATOM 0 HB VAL A 26 1.514 0.563 -3.175 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.228 -1.241 -1.640 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.718 -1.685 -2.471 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.265 -2.390 -2.998 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.967 0.131 -2.847 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.938 -1.042 -4.185 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.653 0.684 -4.509 1.00 8.12 H new ATOM 417 N LYS A 27 -0.890 0.192 -4.690 1.00 2.64 N ATOM 418 CA LYS A 27 -2.347 0.098 -4.607 1.00 4.14 C ATOM 419 C LYS A 27 -3.093 -0.578 -5.850 1.00 5.58 C ATOM 420 O LYS A 27 -4.083 -1.297 -5.755 1.00 4.11 O ATOM 421 CB LYS A 27 -2.887 1.489 -4.246 1.00 3.97 C ATOM 422 CG LYS A 27 -2.343 1.946 -2.821 1.00 7.45 C ATOM 423 CD LYS A 27 -3.082 3.179 -2.342 1.00 9.02 C ATOM 424 CE LYS A 27 -2.892 4.349 -3.337 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.276 5.641 -2.701 1.00 15.47 N ATOM 0 H LYS A 27 -0.509 1.138 -4.690 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.581 -0.621 -3.821 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.586 2.211 -5.005 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -3.977 1.471 -4.237 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.468 1.137 -2.101 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.275 2.156 -2.883 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.143 2.955 -2.235 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -2.716 3.469 -1.357 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -1.853 4.392 -3.663 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.499 4.180 -4.227 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.887 6.179 -3.348 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.789 5.453 -1.816 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -2.420 6.194 -2.494 1.00 15.47 H new ATOM 439 N ALA A 28 -2.555 -0.331 -7.072 1.00 6.61 N ATOM 440 CA ALA A 28 -2.966 -1.110 -8.261 1.00 7.74 C ATOM 441 C ALA A 28 -2.717 -2.626 -8.204 1.00 9.17 C ATOM 442 O ALA A 28 -3.501 -3.480 -8.653 1.00 11.45 O ATOM 443 CB ALA A 28 -2.142 -0.461 -9.422 1.00 7.68 C ATOM 0 H ALA A 28 -1.852 0.385 -7.255 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.049 -1.060 -8.372 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.373 -0.968 -10.359 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.401 0.594 -9.507 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.077 -0.557 -9.210 1.00 7.68 H new ATOM 449 N LYS A 29 -1.593 -3.063 -7.595 1.00 8.96 N ATOM 450 CA LYS A 29 -1.245 -4.448 -7.224 1.00 7.90 C ATOM 451 C LYS A 29 -2.213 -5.037 -6.189 1.00 6.92 C ATOM 452 O LYS A 29 -2.697 -6.114 -6.452 1.00 6.87 O ATOM 453 CB LYS A 29 0.256 -4.555 -6.783 1.00 10.28 C ATOM 454 CG LYS A 29 1.189 -4.221 -7.971 1.00 14.94 C ATOM 455 CD LYS A 29 2.686 -4.596 -7.703 1.00 19.69 C ATOM 456 CE LYS A 29 3.714 -3.573 -8.234 1.00 22.63 C ATOM 457 NZ LYS A 29 3.642 -3.452 -9.654 1.00 24.98 N ATOM 0 H LYS A 29 -0.855 -2.410 -7.332 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.360 -5.064 -8.116 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.449 -3.871 -5.957 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.465 -5.561 -6.419 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.841 -4.751 -8.858 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.121 -3.155 -8.189 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.831 -4.711 -6.629 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.890 -5.565 -8.158 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.533 -2.601 -7.775 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.719 -3.880 -7.944 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.356 -2.770 -9.981 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 3.822 -4.378 -10.091 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 2.695 -3.119 -9.926 1.00 24.98 H new ATOM 471 N ILE A 30 -2.570 -4.272 -5.155 1.00 4.57 N ATOM 472 CA ILE A 30 -3.654 -4.628 -4.199 1.00 5.58 C ATOM 473 C ILE A 30 -5.006 -4.702 -4.852 1.00 7.26 C ATOM 474 O ILE A 30 -5.730 -5.629 -4.638 1.00 9.46 O ATOM 475 CB ILE A 30 -3.599 -3.737 -2.966 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.227 -3.857 -2.279 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.700 -4.085 -1.915 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.015 -2.756 -1.262 1.00 2.00 C ATOM 0 H ILE A 30 -2.121 -3.381 -4.945 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.477 -5.645 -3.849 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.771 -2.721 -3.321 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.149 -4.827 -1.788 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.438 -3.816 -3.030 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.610 -3.416 -1.059 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.685 -3.966 -2.367 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.575 -5.116 -1.585 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.036 -2.873 -0.798 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.067 -1.787 -1.759 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.789 -2.814 -0.497 1.00 2.00 H new ATOM 490 N GLN A 31 -5.362 -3.833 -5.865 1.00 7.06 N ATOM 491 CA GLN A 31 -6.509 -4.060 -6.752 1.00 8.67 C ATOM 492 C GLN A 31 -6.534 -5.370 -7.526 1.00 10.90 C ATOM 493 O GLN A 31 -7.539 -6.059 -7.628 1.00 9.63 O ATOM 494 CB GLN A 31 -6.798 -2.902 -7.696 1.00 9.12 C ATOM 495 CG GLN A 31 -8.172 -2.963 -8.395 1.00 10.76 C ATOM 496 CD GLN A 31 -8.330 -1.882 -9.392 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.317 -1.187 -9.301 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.420 -1.741 -10.371 1.00 14.76 N ATOM 0 H GLN A 31 -4.852 -2.973 -6.067 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.312 -4.137 -6.019 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.733 -1.970 -7.135 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.020 -2.870 -8.458 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.288 -3.929 -8.886 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.963 -2.888 -7.649 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.605 -2.354 -10.402 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.544 -1.021 -11.083 1.00 14.76 H new ATOM 507 N ASP A 32 -5.408 -5.742 -8.103 1.00 10.93 N ATOM 508 CA ASP A 32 -5.231 -7.069 -8.781 1.00 14.01 C ATOM 509 C ASP A 32 -5.541 -8.237 -7.846 1.00 14.04 C ATOM 510 O ASP A 32 -6.251 -9.161 -8.306 1.00 13.39 O ATOM 511 CB ASP A 32 -3.734 -7.246 -9.258 1.00 18.01 C ATOM 512 CG ASP A 32 -3.615 -8.140 -10.518 1.00 24.33 C ATOM 513 OD1 ASP A 32 -3.964 -9.339 -10.478 1.00 26.29 O ATOM 514 OD2 ASP A 32 -3.191 -7.546 -11.525 1.00 25.17 O ATOM 0 H ASP A 32 -4.575 -5.154 -8.130 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.923 -7.078 -9.623 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.305 -6.266 -9.470 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.148 -7.683 -8.450 1.00 18.01 H new ATOM 519 N LYS A 33 -5.111 -8.164 -6.562 1.00 14.22 N ATOM 520 CA LYS A 33 -5.305 -9.152 -5.500 1.00 14.00 C ATOM 521 C LYS A 33 -6.659 -9.149 -4.862 1.00 12.37 C ATOM 522 O LYS A 33 -7.200 -10.227 -4.639 1.00 12.17 O ATOM 523 CB LYS A 33 -4.225 -8.869 -4.420 1.00 18.62 C ATOM 524 CG LYS A 33 -2.787 -8.950 -4.928 1.00 24.00 C ATOM 525 CD LYS A 33 -2.299 -10.380 -5.178 1.00 27.61 C ATOM 526 CE LYS A 33 -1.056 -10.368 -6.057 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.740 -11.783 -6.118 1.00 30.06 N ATOM 0 H LYS A 33 -4.586 -7.355 -6.231 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.217 -10.139 -5.955 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.395 -7.876 -4.005 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.350 -9.581 -3.604 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.706 -8.381 -5.854 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.128 -8.473 -4.203 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.077 -10.867 -4.228 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.086 -10.962 -5.658 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.253 -9.948 -7.043 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.247 -9.784 -5.618 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.109 -11.924 -6.701 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.564 -12.141 -5.158 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.539 -12.299 -6.539 1.00 30.06 H new ATOM 541 N GLU A 34 -7.247 -8.005 -4.484 1.00 10.11 N ATOM 542 CA GLU A 34 -8.509 -7.946 -3.697 1.00 10.07 C ATOM 543 C GLU A 34 -9.632 -7.195 -4.364 1.00 9.32 C ATOM 544 O GLU A 34 -10.695 -7.121 -3.768 1.00 11.61 O ATOM 545 CB GLU A 34 -8.175 -7.461 -2.280 1.00 14.77 C ATOM 546 CG GLU A 34 -7.531 -8.477 -1.347 1.00 18.75 C ATOM 547 CD GLU A 34 -8.484 -9.581 -0.811 1.00 22.28 C ATOM 548 OE1 GLU A 34 -9.197 -9.322 0.175 1.00 21.95 O ATOM 549 OE2 GLU A 34 -8.426 -10.683 -1.356 1.00 25.19 O ATOM 0 H GLU A 34 -6.867 -7.086 -4.711 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.925 -8.952 -3.635 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.508 -6.603 -2.362 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.095 -7.107 -1.815 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.705 -8.956 -1.872 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -7.103 -7.945 -0.497 1.00 18.75 H new ATOM 556 N GLY A 35 -9.502 -6.646 -5.588 1.00 7.22 N ATOM 557 CA GLY A 35 -10.559 -5.941 -6.278 1.00 6.29 C ATOM 558 C GLY A 35 -10.859 -4.509 -5.937 1.00 6.93 C ATOM 559 O GLY A 35 -11.758 -3.846 -6.446 1.00 7.41 O ATOM 0 H GLY A 35 -8.634 -6.691 -6.122 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.331 -5.979 -7.343 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.478 -6.508 -6.128 1.00 6.29 H new ATOM 563 N ILE A 36 -10.117 -3.958 -5.014 1.00 5.86 N ATOM 564 CA ILE A 36 -10.516 -2.720 -4.392 1.00 6.07 C ATOM 565 C ILE A 36 -9.975 -1.459 -5.178 1.00 6.36 C ATOM 566 O ILE A 36 -8.771 -1.253 -5.240 1.00 6.18 O ATOM 567 CB ILE A 36 -9.763 -2.663 -3.067 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.156 -3.748 -2.030 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.184 -1.370 -2.375 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.087 -4.133 -0.992 1.00 9.49 C ATOM 0 H ILE A 36 -9.235 -4.344 -4.676 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.604 -2.697 -4.334 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.711 -2.777 -3.327 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.041 -3.402 -1.495 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.443 -4.649 -2.573 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.669 -1.285 -1.418 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.924 -0.519 -3.004 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.261 -1.381 -2.207 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.485 -4.899 -0.327 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.205 -4.519 -1.504 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -8.812 -3.254 -0.409 1.00 9.49 H new ATOM 582 N PRO A 37 -10.758 -0.454 -5.704 1.00 8.65 N ATOM 583 CA PRO A 37 -10.305 0.722 -6.434 1.00 9.18 C ATOM 584 C PRO A 37 -9.096 1.474 -5.825 1.00 9.85 C ATOM 585 O PRO A 37 -9.126 1.644 -4.608 1.00 8.51 O ATOM 586 CB PRO A 37 -11.516 1.701 -6.315 1.00 11.42 C ATOM 587 CG PRO A 37 -12.711 0.800 -6.391 1.00 9.27 C ATOM 588 CD PRO A 37 -12.215 -0.399 -5.540 1.00 8.33 C ATOM 0 HA PRO A 37 -9.991 0.409 -7.430 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.492 2.255 -5.377 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.517 2.436 -7.120 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.606 1.262 -5.974 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.948 0.512 -7.415 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.482 -0.267 -4.492 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.678 -1.328 -5.873 1.00 8.33 H new ATOM 596 N PRO A 38 -8.011 1.755 -6.480 1.00 8.71 N ATOM 597 CA PRO A 38 -6.762 2.153 -5.799 1.00 9.08 C ATOM 598 C PRO A 38 -6.881 3.506 -5.121 1.00 9.28 C ATOM 599 O PRO A 38 -6.279 3.699 -4.098 1.00 6.50 O ATOM 600 CB PRO A 38 -5.713 2.109 -6.844 1.00 10.31 C ATOM 601 CG PRO A 38 -6.532 2.298 -8.140 1.00 10.81 C ATOM 602 CD PRO A 38 -7.757 1.428 -7.825 1.00 12.00 C ATOM 0 HA PRO A 38 -6.516 1.478 -4.979 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -4.973 2.899 -6.711 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.173 1.162 -6.839 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.798 3.341 -8.314 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.995 1.954 -9.024 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.603 1.666 -8.469 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.547 0.366 -7.954 1.00 12.00 H new ATOM 610 N ASP A 39 -7.812 4.431 -5.595 1.00 11.20 N ATOM 611 CA ASP A 39 -7.970 5.642 -4.961 1.00 14.96 C ATOM 612 C ASP A 39 -8.990 5.537 -3.793 1.00 13.99 C ATOM 613 O ASP A 39 -9.280 6.573 -3.123 1.00 13.75 O ATOM 614 CB ASP A 39 -8.249 6.797 -5.968 1.00 24.16 C ATOM 615 CG ASP A 39 -7.353 6.758 -7.159 1.00 31.06 C ATOM 616 OD1 ASP A 39 -6.193 7.239 -7.047 1.00 35.55 O ATOM 617 OD2 ASP A 39 -7.964 6.395 -8.236 1.00 34.22 O ATOM 0 H ASP A 39 -8.414 4.285 -6.406 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.023 5.913 -4.494 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -9.286 6.742 -6.298 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -8.127 7.753 -5.459 1.00 24.16 H new ATOM 622 N GLN A 40 -9.532 4.349 -3.465 1.00 11.60 N ATOM 623 CA GLN A 40 -10.311 4.195 -2.203 1.00 10.76 C ATOM 624 C GLN A 40 -9.425 3.498 -1.167 1.00 8.01 C ATOM 625 O GLN A 40 -9.709 3.392 0.022 1.00 8.96 O ATOM 626 CB GLN A 40 -11.503 3.250 -2.501 1.00 11.14 C ATOM 627 CG GLN A 40 -12.364 2.743 -1.348 1.00 14.85 C ATOM 628 CD GLN A 40 -13.460 1.764 -1.879 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.318 1.159 -2.924 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.566 1.603 -1.067 1.00 18.16 N ATOM 0 H GLN A 40 -9.455 3.503 -4.029 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.646 5.166 -1.838 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.162 3.766 -3.199 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.107 2.378 -3.021 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -11.738 2.235 -0.614 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.834 3.584 -0.839 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.642 2.132 -0.198 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.306 0.955 -1.336 1.00 18.16 H new ATOM 639 N GLN A 41 -8.256 3.000 -1.622 1.00 6.52 N ATOM 640 CA GLN A 41 -7.238 2.437 -0.697 1.00 3.87 C ATOM 641 C GLN A 41 -6.328 3.478 -0.110 1.00 4.79 C ATOM 642 O GLN A 41 -5.815 4.344 -0.760 1.00 6.34 O ATOM 643 CB GLN A 41 -6.356 1.365 -1.371 1.00 4.20 C ATOM 644 CG GLN A 41 -7.152 0.196 -1.967 1.00 3.20 C ATOM 645 CD GLN A 41 -6.132 -0.752 -2.593 1.00 4.89 C ATOM 646 OE1 GLN A 41 -5.066 -0.972 -2.008 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.397 -1.194 -3.797 1.00 7.13 N ATOM 0 H GLN A 41 -7.992 2.974 -2.607 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.827 1.986 0.102 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.770 1.834 -2.161 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.649 0.976 -0.638 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.731 -0.312 -1.195 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.861 0.551 -2.715 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.295 -0.982 -4.232 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.706 -1.751 -4.300 1.00 7.13 H new ATOM 656 N ARG A 42 -6.130 3.286 1.240 1.00 5.73 N ATOM 657 CA ARG A 42 -5.224 4.156 1.944 1.00 6.97 C ATOM 658 C ARG A 42 -4.207 3.302 2.657 1.00 7.15 C ATOM 659 O ARG A 42 -4.548 2.367 3.411 1.00 7.33 O ATOM 660 CB ARG A 42 -6.178 4.944 2.897 1.00 13.23 C ATOM 661 CG ARG A 42 -5.437 5.679 4.070 1.00 21.27 C ATOM 662 CD ARG A 42 -6.410 6.404 4.995 1.00 26.14 C ATOM 663 NE ARG A 42 -6.911 7.583 4.218 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.478 8.729 4.688 1.00 34.32 C ATOM 665 NH1 ARG A 42 -7.652 8.859 5.976 1.00 35.30 N ATOM 666 NH2 ARG A 42 -7.805 9.707 3.844 1.00 36.39 N ATOM 0 H ARG A 42 -6.578 2.564 1.805 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.641 4.843 1.331 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.733 5.679 2.314 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -6.908 4.253 3.318 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.861 4.954 4.646 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -4.727 6.395 3.658 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.232 5.751 5.287 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.914 6.722 5.912 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.815 7.519 3.205 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -7.365 8.111 6.607 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.075 9.709 6.350 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.631 9.598 2.845 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -8.230 10.565 4.197 1.00 36.39 H new ATOM 680 N LEU A 43 -2.889 3.527 2.464 1.00 4.65 N ATOM 681 CA LEU A 43 -1.901 2.671 3.060 1.00 3.51 C ATOM 682 C LEU A 43 -1.156 3.383 4.239 1.00 5.56 C ATOM 683 O LEU A 43 -0.677 4.490 4.113 1.00 4.19 O ATOM 684 CB LEU A 43 -0.792 2.239 2.046 1.00 3.74 C ATOM 685 CG LEU A 43 -1.354 1.386 0.919 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.198 1.072 -0.092 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.956 0.037 1.423 1.00 6.41 C ATOM 0 H LEU A 43 -2.511 4.291 1.903 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.459 1.802 3.408 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.317 3.126 1.627 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.017 1.681 2.572 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.161 1.950 0.450 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.584 0.460 -0.907 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.197 2.005 -0.494 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.598 0.532 0.421 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.341 -0.529 0.575 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.181 -0.543 1.924 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.767 0.239 2.123 1.00 6.41 H new ATOM 699 N ILE A 44 -1.090 2.764 5.438 1.00 4.58 N ATOM 700 CA ILE A 44 -0.381 3.233 6.591 1.00 5.55 C ATOM 701 C ILE A 44 0.858 2.443 6.785 1.00 5.46 C ATOM 702 O ILE A 44 0.886 1.208 6.701 1.00 6.04 O ATOM 703 CB ILE A 44 -1.253 3.213 7.902 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.649 3.804 7.737 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.436 3.839 9.094 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.831 5.239 7.191 1.00 13.90 C ATOM 0 H ILE A 44 -1.564 1.878 5.610 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.127 4.276 6.402 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.458 2.170 8.142 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.206 3.136 7.080 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.132 3.767 8.713 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.043 3.823 9.999 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.473 3.259 9.256 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.171 4.868 8.853 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.893 5.479 7.146 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.327 5.946 7.850 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.402 5.305 6.191 1.00 13.90 H new ATOM 718 N PHE A 45 2.005 3.109 6.934 1.00 6.75 N ATOM 719 CA PHE A 45 3.277 2.464 7.278 1.00 4.70 C ATOM 720 C PHE A 45 3.994 3.430 8.221 1.00 6.34 C ATOM 721 O PHE A 45 3.992 4.651 7.959 1.00 5.45 O ATOM 722 CB PHE A 45 4.005 2.201 5.957 1.00 5.51 C ATOM 723 CG PHE A 45 5.434 1.617 6.162 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.536 0.342 6.688 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.583 2.377 6.030 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.747 -0.266 7.029 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.797 1.826 6.416 1.00 6.64 C ATOM 728 CZ PHE A 45 7.920 0.516 7.012 1.00 6.84 C ATOM 0 H PHE A 45 2.079 4.120 6.819 1.00 6.75 H new ATOM 0 HA PHE A 45 3.194 1.505 7.790 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.417 1.508 5.355 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.075 3.132 5.394 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.625 -0.217 6.845 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.536 3.381 5.634 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.784 -1.311 7.299 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.695 2.406 6.263 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.854 0.157 7.420 1.00 6.84 H new ATOM 738 N ALA A 46 4.510 2.822 9.302 1.00 6.53 N ATOM 739 CA ALA A 46 5.147 3.604 10.398 1.00 7.15 C ATOM 740 C ALA A 46 4.230 4.597 11.084 1.00 9.00 C ATOM 741 O ALA A 46 4.594 5.751 11.415 1.00 11.15 O ATOM 742 CB ALA A 46 6.454 4.219 10.040 1.00 8.99 C ATOM 0 H ALA A 46 4.504 1.813 9.448 1.00 6.53 H new ATOM 0 HA ALA A 46 5.365 2.835 11.139 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.844 4.768 10.897 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.159 3.437 9.759 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.317 4.903 9.202 1.00 8.99 H new ATOM 748 N GLY A 47 2.926 4.188 11.331 1.00 9.35 N ATOM 749 CA GLY A 47 2.024 5.015 12.130 1.00 11.68 C ATOM 750 C GLY A 47 1.465 6.271 11.390 1.00 11.14 C ATOM 751 O GLY A 47 0.859 7.110 12.016 1.00 13.93 O ATOM 0 H GLY A 47 2.519 3.318 10.988 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.186 4.401 12.459 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.551 5.342 13.026 1.00 11.68 H new ATOM 755 N LYS A 48 1.658 6.372 10.076 1.00 10.47 N ATOM 756 CA LYS A 48 1.249 7.530 9.326 1.00 8.82 C ATOM 757 C LYS A 48 0.965 7.100 7.872 1.00 7.68 C ATOM 758 O LYS A 48 1.308 6.018 7.369 1.00 6.47 O ATOM 759 CB LYS A 48 2.240 8.763 9.397 1.00 9.74 C ATOM 760 CG LYS A 48 3.605 8.645 8.679 1.00 14.14 C ATOM 761 CD LYS A 48 4.402 9.991 8.659 1.00 16.32 C ATOM 762 CE LYS A 48 5.838 9.910 8.201 1.00 20.04 C ATOM 763 NZ LYS A 48 5.836 9.392 6.818 1.00 23.92 N ATOM 0 H LYS A 48 2.103 5.647 9.513 1.00 10.47 H new ATOM 0 HA LYS A 48 0.342 7.911 9.796 1.00 8.82 H new ATOM 0 HB2 LYS A 48 1.722 9.630 8.988 1.00 9.74 H new ATOM 0 HB3 LYS A 48 2.434 8.974 10.449 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.205 7.881 9.174 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.443 8.310 7.655 1.00 14.14 H new ATOM 0 HD2 LYS A 48 3.875 10.691 8.011 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.386 10.413 9.664 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.309 10.892 8.242 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.412 9.254 8.855 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 6.803 9.419 6.436 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 5.490 8.411 6.815 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 5.214 9.980 6.228 1.00 23.92 H new ATOM 777 N GLN A 49 0.240 7.978 7.145 1.00 8.89 N ATOM 778 CA GLN A 49 -0.354 7.736 5.876 1.00 7.18 C ATOM 779 C GLN A 49 0.533 8.080 4.684 1.00 8.23 C ATOM 780 O GLN A 49 1.024 9.214 4.541 1.00 9.70 O ATOM 781 CB GLN A 49 -1.694 8.540 5.761 1.00 11.67 C ATOM 782 CG GLN A 49 -2.579 8.181 4.518 1.00 15.82 C ATOM 783 CD GLN A 49 -3.740 9.104 4.320 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.124 9.804 5.450 1.00 23.23 O flip ATOM 785 NE2 GLN A 49 -4.269 9.295 3.235 1.00 20.67 N flip ATOM 0 H GLN A 49 0.061 8.925 7.478 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.525 6.660 5.832 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.279 8.372 6.665 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.460 9.604 5.726 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.957 8.197 3.623 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.951 7.162 4.630 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.965 8.764 2.419 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.014 9.986 3.146 1.00 20.67 H new ATOM 794 N LEU A 50 0.640 7.090 3.788 1.00 6.51 N ATOM 795 CA LEU A 50 1.415 7.055 2.579 1.00 7.41 C ATOM 796 C LEU A 50 0.765 7.839 1.406 1.00 8.27 C ATOM 797 O LEU A 50 -0.472 7.864 1.224 1.00 8.34 O ATOM 798 CB LEU A 50 1.913 5.685 2.168 1.00 7.13 C ATOM 799 CG LEU A 50 2.659 4.866 3.266 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.302 3.618 2.691 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.775 5.696 3.959 1.00 9.11 C ATOM 0 H LEU A 50 0.129 6.217 3.922 1.00 6.51 H new ATOM 0 HA LEU A 50 2.323 7.597 2.846 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.060 5.100 1.824 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.582 5.805 1.316 1.00 7.13 H new ATOM 0 HG LEU A 50 1.897 4.595 3.997 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.812 3.073 3.485 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.534 2.983 2.251 1.00 8.14 H new ATOM 0 HD13 LEU A 50 4.023 3.901 1.924 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.267 5.085 4.716 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.507 6.013 3.216 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.335 6.574 4.432 1.00 9.11 H new ATOM 813 N GLU A 51 1.568 8.408 0.510 1.00 9.43 N ATOM 814 CA GLU A 51 1.179 9.297 -0.559 1.00 11.90 C ATOM 815 C GLU A 51 1.469 8.648 -1.872 1.00 11.49 C ATOM 816 O GLU A 51 2.545 8.066 -2.087 1.00 9.88 O ATOM 817 CB GLU A 51 1.832 10.676 -0.443 1.00 16.56 C ATOM 818 CG GLU A 51 1.432 11.487 0.777 1.00 26.06 C ATOM 819 CD GLU A 51 0.117 12.113 0.678 1.00 29.86 C ATOM 820 OE1 GLU A 51 -0.095 12.929 -0.246 1.00 33.44 O ATOM 821 OE2 GLU A 51 -0.777 11.818 1.487 1.00 32.13 O ATOM 0 H GLU A 51 2.574 8.243 0.521 1.00 9.43 H new ATOM 0 HA GLU A 51 0.107 9.477 -0.483 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.914 10.547 -0.433 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.588 11.251 -1.336 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.447 10.837 1.652 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.179 12.263 0.944 1.00 26.06 H new ATOM 828 N ASP A 52 0.589 8.768 -2.866 1.00 12.71 N ATOM 829 CA ASP A 52 0.583 7.999 -4.057 1.00 16.56 C ATOM 830 C ASP A 52 1.803 8.059 -4.962 1.00 15.83 C ATOM 831 O ASP A 52 2.280 7.018 -5.282 1.00 17.21 O ATOM 832 CB ASP A 52 -0.666 8.392 -4.957 1.00 21.05 C ATOM 833 CG ASP A 52 -1.973 7.921 -4.381 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.307 8.216 -3.213 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.798 7.253 -5.092 1.00 28.37 O ATOM 0 H ASP A 52 -0.170 9.449 -2.836 1.00 12.71 H new ATOM 0 HA ASP A 52 0.558 6.983 -3.663 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.696 9.475 -5.075 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.539 7.966 -5.952 1.00 21.05 H new ATOM 840 N GLY A 53 2.373 9.249 -5.122 1.00 15.00 N ATOM 841 CA GLY A 53 3.524 9.511 -6.026 1.00 11.77 C ATOM 842 C GLY A 53 4.866 9.468 -5.418 1.00 11.10 C ATOM 843 O GLY A 53 5.904 9.696 -6.091 1.00 11.25 O ATOM 0 H GLY A 53 2.055 10.082 -4.626 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.494 8.782 -6.836 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.386 10.494 -6.477 1.00 11.77 H new ATOM 847 N ARG A 54 4.943 9.235 -4.120 1.00 8.53 N ATOM 848 CA ARG A 54 6.188 8.925 -3.406 1.00 9.05 C ATOM 849 C ARG A 54 6.438 7.403 -3.570 1.00 8.96 C ATOM 850 O ARG A 54 5.542 6.602 -3.848 1.00 11.60 O ATOM 851 CB ARG A 54 6.295 9.397 -1.973 1.00 7.97 C ATOM 852 CG ARG A 54 5.634 10.779 -1.764 1.00 9.62 C ATOM 853 CD ARG A 54 6.036 11.582 -0.522 1.00 12.20 C ATOM 854 NE ARG A 54 5.117 12.869 -0.561 1.00 18.23 N ATOM 855 CZ ARG A 54 4.998 13.776 0.400 1.00 22.08 C ATOM 856 NH1 ARG A 54 5.688 13.690 1.527 1.00 25.50 N ATOM 857 NH2 ARG A 54 4.041 14.680 0.233 1.00 23.38 N ATOM 0 H ARG A 54 4.126 9.254 -3.510 1.00 8.53 H new ATOM 0 HA ARG A 54 6.982 9.515 -3.864 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.823 8.667 -1.315 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.345 9.451 -1.687 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.848 11.389 -2.641 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.554 10.633 -1.734 1.00 9.62 H new ATOM 0 HD2 ARG A 54 5.875 11.008 0.390 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.093 11.849 -0.548 1.00 12.20 H new ATOM 0 HE ARG A 54 4.563 13.015 -1.405 1.00 18.23 H new ATOM 0 HH11 ARG A 54 6.331 12.912 1.673 1.00 25.50 H new ATOM 0 HH12 ARG A 54 5.577 14.402 2.249 1.00 25.50 H new ATOM 0 HH21 ARG A 54 3.450 14.649 -0.598 1.00 23.38 H new ATOM 0 HH22 ARG A 54 3.896 15.405 0.935 1.00 23.38 H new ATOM 871 N THR A 55 7.743 7.031 -3.355 1.00 9.05 N ATOM 872 CA THR A 55 8.279 5.667 -3.494 1.00 9.03 C ATOM 873 C THR A 55 8.628 4.982 -2.192 1.00 8.15 C ATOM 874 O THR A 55 8.853 5.596 -1.155 1.00 5.91 O ATOM 875 CB THR A 55 9.508 5.507 -4.429 1.00 11.15 C ATOM 876 OG1 THR A 55 10.640 6.216 -3.971 1.00 11.95 O ATOM 877 CG2 THR A 55 9.285 6.034 -5.896 1.00 11.71 C ATOM 0 H THR A 55 8.456 7.704 -3.073 1.00 9.05 H new ATOM 0 HA THR A 55 7.419 5.183 -3.956 1.00 9.03 H new ATOM 0 HB THR A 55 9.659 4.428 -4.423 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.376 7.124 -3.715 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.194 5.883 -6.479 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.462 5.488 -6.358 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.044 7.097 -5.868 1.00 11.71 H new ATOM 885 N LEU A 56 8.791 3.682 -2.254 1.00 6.91 N ATOM 886 CA LEU A 56 9.241 2.876 -1.132 1.00 8.29 C ATOM 887 C LEU A 56 10.548 3.356 -0.535 1.00 8.05 C ATOM 888 O LEU A 56 10.714 3.350 0.706 1.00 10.17 O ATOM 889 CB LEU A 56 9.247 1.386 -1.575 1.00 6.60 C ATOM 890 CG LEU A 56 7.956 0.668 -1.569 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.026 0.947 -2.760 1.00 9.85 C ATOM 892 CD2 LEU A 56 8.241 -0.839 -1.469 1.00 8.64 C ATOM 0 H LEU A 56 8.613 3.140 -3.099 1.00 6.91 H new ATOM 0 HA LEU A 56 8.544 2.985 -0.301 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.655 1.337 -2.585 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.936 0.845 -0.926 1.00 6.60 H new ATOM 0 HG LEU A 56 7.407 1.046 -0.706 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.110 0.367 -2.650 1.00 9.85 H new ATOM 0 HD12 LEU A 56 6.782 2.009 -2.790 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.526 0.663 -3.686 1.00 9.85 H new ATOM 0 HD21 LEU A 56 7.299 -1.388 -1.463 1.00 8.64 H new ATOM 0 HD22 LEU A 56 8.839 -1.154 -2.324 1.00 8.64 H new ATOM 0 HD23 LEU A 56 8.787 -1.046 -0.549 1.00 8.64 H new ATOM 904 N SER A 57 11.493 3.786 -1.407 1.00 8.92 N ATOM 905 CA SER A 57 12.735 4.430 -1.136 1.00 9.00 C ATOM 906 C SER A 57 12.627 5.689 -0.261 1.00 9.44 C ATOM 907 O SER A 57 13.407 5.948 0.659 1.00 10.91 O ATOM 908 CB SER A 57 13.588 4.613 -2.423 1.00 10.32 C ATOM 909 OG SER A 57 13.396 5.825 -3.107 1.00 13.59 O ATOM 0 H SER A 57 11.359 3.662 -2.410 1.00 8.92 H new ATOM 0 HA SER A 57 13.293 3.742 -0.500 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.641 4.530 -2.155 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.367 3.792 -3.105 1.00 10.32 H new ATOM 0 HG SER A 57 12.457 5.904 -3.375 1.00 13.59 H new ATOM 915 N ASP A 58 11.585 6.514 -0.492 1.00 9.11 N ATOM 916 CA ASP A 58 11.352 7.752 0.200 1.00 7.91 C ATOM 917 C ASP A 58 10.945 7.466 1.621 1.00 9.12 C ATOM 918 O ASP A 58 11.362 8.132 2.583 1.00 8.61 O ATOM 919 CB ASP A 58 10.241 8.532 -0.567 1.00 8.41 C ATOM 920 CG ASP A 58 10.695 8.866 -1.968 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.770 9.460 -2.207 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.923 8.607 -2.919 1.00 11.70 O ATOM 0 H ASP A 58 10.872 6.310 -1.192 1.00 9.11 H new ATOM 0 HA ASP A 58 12.257 8.359 0.233 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.331 7.933 -0.607 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.996 9.449 -0.030 1.00 8.41 H new ATOM 927 N TYR A 59 10.101 6.433 1.800 1.00 7.97 N ATOM 928 CA TYR A 59 9.667 5.947 3.088 1.00 8.45 C ATOM 929 C TYR A 59 10.597 4.895 3.806 1.00 10.98 C ATOM 930 O TYR A 59 10.235 4.343 4.857 1.00 12.95 O ATOM 931 CB TYR A 59 8.232 5.358 3.004 1.00 7.94 C ATOM 932 CG TYR A 59 7.319 6.412 2.499 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.075 7.550 3.234 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.603 6.160 1.288 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.087 8.473 2.769 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.580 7.055 0.885 1.00 6.52 C ATOM 937 CZ TYR A 59 5.333 8.191 1.607 1.00 6.76 C ATOM 938 OH TYR A 59 4.319 9.067 1.207 1.00 7.63 O ATOM 0 H TYR A 59 9.701 5.911 1.020 1.00 7.97 H new ATOM 0 HA TYR A 59 9.709 6.843 3.708 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.216 4.493 2.341 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.906 5.013 3.985 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.620 7.742 4.146 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.839 5.295 0.685 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.916 9.392 3.309 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.993 6.839 0.004 1.00 6.52 H new ATOM 0 HH TYR A 59 4.417 9.919 1.681 1.00 7.63 H new ATOM 948 N ASN A 60 11.741 4.506 3.226 1.00 12.38 N ATOM 949 CA ASN A 60 12.688 3.618 3.789 1.00 13.94 C ATOM 950 C ASN A 60 12.207 2.222 4.083 1.00 14.16 C ATOM 951 O ASN A 60 12.602 1.511 5.032 1.00 14.26 O ATOM 952 CB ASN A 60 13.368 4.182 5.083 1.00 19.23 C ATOM 953 CG ASN A 60 13.476 5.744 5.130 1.00 22.65 C ATOM 954 OD1 ASN A 60 12.884 6.430 6.005 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.213 6.322 4.140 1.00 24.09 N ATOM 0 H ASN A 60 12.017 4.838 2.302 1.00 12.38 H new ATOM 0 HA ASN A 60 13.411 3.539 2.977 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.804 3.843 5.952 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.369 3.758 5.167 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.297 7.337 4.093 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.681 5.739 3.446 1.00 24.09 H new ATOM 962 N ILE A 61 11.363 1.730 3.213 1.00 11.08 N ATOM 963 CA ILE A 61 10.695 0.440 3.328 1.00 11.78 C ATOM 964 C ILE A 61 11.688 -0.660 2.964 1.00 13.74 C ATOM 965 O ILE A 61 12.222 -0.734 1.845 1.00 14.60 O ATOM 966 CB ILE A 61 9.433 0.392 2.473 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.559 1.608 2.789 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.725 -0.943 2.799 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.202 1.707 2.144 1.00 11.42 C ATOM 0 H ILE A 61 11.105 2.233 2.364 1.00 11.08 H new ATOM 0 HA ILE A 61 10.365 0.285 4.355 1.00 11.78 H new ATOM 0 HB ILE A 61 9.653 0.433 1.406 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.415 1.641 3.869 1.00 11.56 H new ATOM 0 HG13 ILE A 61 9.122 2.500 2.515 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.812 -1.024 2.209 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.388 -1.774 2.558 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.476 -0.973 3.860 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.710 2.624 2.470 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.315 1.721 1.060 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.597 0.848 2.435 1.00 11.42 H new ATOM 981 N GLN A 62 11.979 -1.522 3.938 1.00 13.97 N ATOM 982 CA GLN A 62 12.797 -2.749 3.862 1.00 15.52 C ATOM 983 C GLN A 62 12.073 -3.928 3.181 1.00 13.94 C ATOM 984 O GLN A 62 10.858 -3.863 3.011 1.00 12.15 O ATOM 985 CB GLN A 62 13.280 -3.182 5.198 1.00 19.53 C ATOM 986 CG GLN A 62 13.878 -2.031 5.916 1.00 26.38 C ATOM 987 CD GLN A 62 14.586 -2.280 7.258 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.039 -2.622 8.311 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.932 -1.881 7.386 1.00 32.71 N ATOM 0 H GLN A 62 11.623 -1.375 4.882 1.00 13.97 H new ATOM 0 HA GLN A 62 13.649 -2.474 3.240 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.453 -3.593 5.777 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.018 -3.976 5.088 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.598 -1.562 5.245 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.085 -1.304 6.091 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.456 -1.584 6.563 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.382 -1.890 8.301 1.00 32.71 H new ATOM 998 N LYS A 63 12.848 -4.968 2.828 1.00 11.73 N ATOM 999 CA LYS A 63 12.270 -6.221 2.367 1.00 11.97 C ATOM 1000 C LYS A 63 11.467 -6.947 3.456 1.00 10.41 C ATOM 1001 O LYS A 63 11.738 -6.844 4.631 1.00 9.59 O ATOM 1002 CB LYS A 63 13.251 -7.248 1.646 1.00 13.73 C ATOM 1003 CG LYS A 63 14.327 -7.870 2.516 1.00 16.98 C ATOM 1004 CD LYS A 63 15.168 -8.952 1.787 1.00 20.19 C ATOM 1005 CE LYS A 63 16.130 -9.606 2.776 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.104 -10.469 2.133 1.00 25.97 N ATOM 0 H LYS A 63 13.868 -4.957 2.856 1.00 11.73 H new ATOM 0 HA LYS A 63 11.599 -5.870 1.583 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.651 -8.051 1.217 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.736 -6.734 0.816 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.993 -7.084 2.873 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.860 -8.316 3.394 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.511 -9.705 1.351 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.725 -8.501 0.966 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.653 -8.829 3.333 1.00 23.42 H new ATOM 0 HE3 LYS A 63 15.559 -10.188 3.499 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.729 -10.884 2.853 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.611 -11.229 1.623 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.671 -9.913 1.462 1.00 25.97 H new ATOM 1020 N GLU A 64 10.428 -7.649 2.993 1.00 10.04 N ATOM 1021 CA GLU A 64 9.509 -8.379 3.865 1.00 10.94 C ATOM 1022 C GLU A 64 8.891 -7.568 5.015 1.00 9.74 C ATOM 1023 O GLU A 64 8.850 -8.013 6.177 1.00 9.42 O ATOM 1024 CB GLU A 64 10.182 -9.665 4.385 1.00 18.31 C ATOM 1025 CG GLU A 64 10.362 -10.728 3.324 1.00 24.16 C ATOM 1026 CD GLU A 64 11.064 -12.003 3.797 1.00 29.00 C ATOM 1027 OE1 GLU A 64 10.956 -12.411 4.994 1.00 31.72 O ATOM 1028 OE2 GLU A 64 11.839 -12.562 2.997 1.00 32.61 O ATOM 0 H GLU A 64 10.202 -7.726 2.001 1.00 10.04 H new ATOM 0 HA GLU A 64 8.655 -8.627 3.235 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.157 -9.412 4.802 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.584 -10.074 5.199 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.382 -10.996 2.930 1.00 24.16 H new ATOM 0 HG3 GLU A 64 10.932 -10.303 2.498 1.00 24.16 H new ATOM 1035 N SER A 65 8.468 -6.320 4.686 1.00 6.85 N ATOM 1036 CA SER A 65 7.938 -5.382 5.660 1.00 6.90 C ATOM 1037 C SER A 65 6.410 -5.349 5.528 1.00 4.72 C ATOM 1038 O SER A 65 5.859 -5.592 4.490 1.00 3.91 O ATOM 1039 CB SER A 65 8.518 -3.960 5.465 1.00 7.28 C ATOM 1040 OG SER A 65 8.345 -3.205 6.650 1.00 10.56 O ATOM 0 H SER A 65 8.493 -5.954 3.734 1.00 6.85 H new ATOM 0 HA SER A 65 8.228 -5.714 6.657 1.00 6.90 H new ATOM 0 HB2 SER A 65 9.577 -4.021 5.213 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.020 -3.465 4.632 1.00 7.28 H new ATOM 0 HG SER A 65 8.715 -2.307 6.522 1.00 10.56 H new ATOM 1046 N THR A 66 5.701 -5.063 6.643 1.00 4.48 N ATOM 1047 CA THR A 66 4.236 -5.082 6.664 1.00 3.80 C ATOM 1048 C THR A 66 3.738 -3.679 6.364 1.00 4.60 C ATOM 1049 O THR A 66 4.080 -2.724 7.019 1.00 5.33 O ATOM 1050 CB THR A 66 3.523 -5.503 7.949 1.00 2.85 C ATOM 1051 OG1 THR A 66 3.871 -6.781 8.436 1.00 2.15 O ATOM 1052 CG2 THR A 66 1.956 -5.489 7.747 1.00 3.40 C ATOM 0 H THR A 66 6.128 -4.817 7.536 1.00 4.48 H new ATOM 0 HA THR A 66 3.997 -5.853 5.931 1.00 3.80 H new ATOM 0 HB THR A 66 3.852 -4.769 8.685 1.00 2.85 H new ATOM 0 HG1 THR A 66 3.370 -6.965 9.258 1.00 2.15 H new ATOM 0 HG21 THR A 66 1.467 -5.792 8.673 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.633 -4.483 7.478 1.00 3.40 H new ATOM 0 HG23 THR A 66 1.686 -6.182 6.951 1.00 3.40 H new ATOM 1060 N LEU A 67 2.816 -3.537 5.365 1.00 4.17 N ATOM 1061 CA LEU A 67 2.086 -2.306 5.052 1.00 3.85 C ATOM 1062 C LEU A 67 0.774 -2.566 5.648 1.00 3.80 C ATOM 1063 O LEU A 67 0.175 -3.630 5.481 1.00 5.54 O ATOM 1064 CB LEU A 67 2.032 -2.153 3.493 1.00 7.18 C ATOM 1065 CG LEU A 67 3.246 -1.521 2.795 1.00 9.67 C ATOM 1066 CD1 LEU A 67 3.324 -0.015 3.123 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.566 -2.233 3.127 1.00 11.66 C ATOM 0 H LEU A 67 2.566 -4.309 4.747 1.00 4.17 H new ATOM 0 HA LEU A 67 2.521 -1.380 5.428 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.876 -3.143 3.064 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.154 -1.556 3.245 1.00 7.18 H new ATOM 0 HG LEU A 67 3.101 -1.644 1.722 1.00 9.67 H new ATOM 0 HD11 LEU A 67 4.188 0.422 2.623 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.416 0.480 2.778 1.00 8.12 H new ATOM 0 HD13 LEU A 67 3.423 0.118 4.200 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.386 -1.741 2.605 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.742 -2.190 4.202 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.507 -3.274 2.811 1.00 11.66 H new ATOM 1079 N HIS A 68 0.196 -1.525 6.307 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.224 -1.551 6.751 1.00 4.17 C ATOM 1081 C HIS A 68 -2.173 -0.940 5.813 1.00 5.32 C ATOM 1082 O HIS A 68 -1.884 0.127 5.218 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.464 -0.881 8.147 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.982 -1.749 9.287 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.334 -2.128 9.466 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -1.652 -2.417 10.243 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.359 -3.002 10.519 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.808 -3.167 11.061 1.00 16.30 N ATOM 0 H HIS A 68 0.689 -0.663 6.541 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.416 -2.622 6.809 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.949 0.079 8.181 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.527 -0.677 8.272 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -2.724 -2.377 10.364 1.00 12.79 H new ATOM 0 HE1 HIS A 68 1.254 -3.500 10.862 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -1.050 -3.714 11.887 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.367 -1.610 5.598 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.380 -1.084 4.637 1.00 3.97 C ATOM 1098 C LEU A 69 -5.555 -0.554 5.392 1.00 5.07 C ATOM 1099 O LEU A 69 -6.179 -1.242 6.207 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.630 -2.195 3.578 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.889 -2.014 2.707 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.773 -0.866 1.690 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.139 -3.361 1.893 1.00 9.96 C ATOM 0 H LEU A 69 -3.631 -2.479 6.063 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.053 -0.215 4.066 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.761 -2.249 2.922 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.701 -3.153 4.093 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.709 -1.773 3.384 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.695 -0.797 1.112 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.605 0.072 2.218 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.937 -1.059 1.018 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.027 -3.251 1.271 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.276 -3.569 1.260 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.285 -4.186 2.590 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.914 0.685 5.161 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.171 1.336 5.540 1.00 6.26 C ATOM 1117 C VAL A 70 -7.874 1.629 4.212 1.00 9.22 C ATOM 1118 O VAL A 70 -7.372 1.621 3.093 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.871 2.717 6.271 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.070 3.313 7.074 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.769 2.409 7.317 1.00 8.54 C ATOM 0 H VAL A 70 -5.295 1.326 4.665 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.763 0.715 6.213 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.611 3.442 5.499 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.767 4.253 7.536 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.907 3.493 6.399 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.374 2.610 7.849 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.515 3.321 7.857 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.134 1.660 8.020 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.882 2.029 6.810 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.139 1.867 4.309 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.042 2.204 3.172 1.00 16.06 C ATOM 1133 C LEU A 71 -10.615 3.630 3.405 1.00 18.09 C ATOM 1134 O LEU A 71 -10.901 4.008 4.532 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.086 1.120 2.978 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.489 -0.246 2.578 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.517 -1.351 2.403 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.592 -0.245 1.311 1.00 19.57 C ATOM 0 H LEU A 71 -9.628 1.840 5.204 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.499 2.232 2.227 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.653 1.003 3.902 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.791 1.439 2.210 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.862 -0.450 3.446 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -11.013 -2.276 2.122 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.054 -1.500 3.340 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.223 -1.071 1.621 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.227 -1.255 1.123 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.173 0.096 0.454 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.745 0.424 1.465 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.724 4.409 2.336 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.311 5.701 2.260 1.00 25.83 C ATOM 1152 C ARG A 72 -12.748 5.774 2.757 1.00 27.74 C ATOM 1153 O ARG A 72 -13.672 5.338 2.073 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.110 6.164 0.797 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.316 7.688 0.561 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.750 8.087 -0.819 1.00 34.05 C ATOM 1157 NE ARG A 72 -10.783 9.591 -1.066 1.00 35.08 N ATOM 1158 CZ ARG A 72 -10.009 10.116 -2.043 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -9.360 9.372 -2.894 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -9.965 11.428 -2.192 1.00 35.02 N ATOM 0 H ARG A 72 -10.366 4.107 1.430 1.00 21.47 H new ATOM 0 HA ARG A 72 -10.821 6.387 2.951 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.102 5.895 0.481 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -11.802 5.615 0.159 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.377 7.933 0.613 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -10.818 8.257 1.346 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.722 7.734 -0.899 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -11.322 7.584 -1.599 1.00 34.05 H new ATOM 0 HE ARG A 72 -11.381 10.194 -0.501 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -9.426 8.356 -2.837 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -8.786 9.806 -3.617 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -10.510 12.030 -1.575 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -9.386 11.839 -2.924 1.00 35.02 H new ATOM 1174 N LEU A 73 -12.987 6.388 3.944 1.00 28.93 N ATOM 1175 CA LEU A 73 -14.308 6.572 4.438 1.00 30.76 C ATOM 1176 C LEU A 73 -14.909 7.883 4.007 1.00 32.18 C ATOM 1177 O LEU A 73 -14.396 8.981 4.153 1.00 32.31 O ATOM 1178 CB LEU A 73 -14.373 6.429 5.989 1.00 30.53 C ATOM 1179 CG LEU A 73 -13.865 5.050 6.579 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -14.022 5.123 8.092 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -14.746 3.929 6.015 1.00 29.11 C ATOM 0 H LEU A 73 -12.255 6.753 4.553 1.00 28.93 H new ATOM 0 HA LEU A 73 -14.906 5.775 3.995 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -13.784 7.231 6.433 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -15.405 6.579 6.305 1.00 30.53 H new ATOM 0 HG LEU A 73 -12.826 4.855 6.315 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -13.682 4.189 8.539 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -13.426 5.949 8.480 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -15.071 5.284 8.342 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -14.412 2.970 6.410 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -15.783 4.100 6.306 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -14.671 3.920 4.928 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.026 7.796 3.332 1.00 33.82 N ATOM 1194 CA ARG A 74 -16.606 8.876 2.555 1.00 35.33 C ATOM 1195 C ARG A 74 -17.017 10.149 3.338 1.00 36.22 C ATOM 1196 O ARG A 74 -16.829 11.296 2.937 1.00 36.70 O ATOM 1197 CB ARG A 74 -17.819 8.371 1.654 1.00 36.91 C ATOM 1198 CG ARG A 74 -17.636 7.086 0.811 1.00 38.62 C ATOM 1199 CD ARG A 74 -16.525 7.279 -0.223 1.00 39.75 C ATOM 1200 NE ARG A 74 -16.516 6.089 -1.084 1.00 41.13 N ATOM 1201 CZ ARG A 74 -15.638 5.841 -2.084 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -14.726 6.766 -2.355 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -15.784 4.736 -2.764 1.00 41.93 N ATOM 0 H ARG A 74 -16.582 6.941 3.303 1.00 33.82 H new ATOM 0 HA ARG A 74 -15.775 9.194 1.925 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -18.676 8.216 2.310 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -18.082 9.179 0.971 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -17.392 6.247 1.463 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -18.570 6.838 0.308 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -16.701 8.178 -0.813 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -15.560 7.404 0.269 1.00 39.75 H new ATOM 0 HE ARG A 74 -17.236 5.387 -0.913 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -14.702 7.632 -1.816 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -14.049 6.611 -3.102 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -16.541 4.092 -2.535 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -15.141 4.516 -3.525 1.00 41.93 H new ATOM 1217 N GLY A 75 -17.507 9.951 4.613 1.00 36.31 N ATOM 1218 CA GLY A 75 -17.705 11.127 5.555 1.00 36.07 C ATOM 1219 C GLY A 75 -16.445 11.561 6.313 1.00 36.16 C ATOM 1220 O GLY A 75 -16.463 12.560 7.023 1.00 36.26 O ATOM 0 H GLY A 75 -17.761 9.042 5.000 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -18.078 11.976 4.981 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -18.477 10.868 6.280 1.00 36.07 H new ATOM 1224 N GLY A 76 -15.319 10.878 6.112 1.00 36.05 N ATOM 1225 CA GLY A 76 -14.183 11.127 7.049 1.00 36.19 C ATOM 1226 C GLY A 76 -12.820 11.009 6.356 1.00 36.20 C ATOM 1227 O GLY A 76 -12.453 12.060 5.747 1.00 0.00 O ATOM 1228 OXT GLY A 76 -12.116 9.967 6.437 1.00 0.00 O ATOM 0 H GLY A 76 -15.155 10.194 5.373 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -14.283 12.123 7.481 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -14.232 10.415 7.873 1.00 36.19 H new TER 1232 GLY A 76