USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 55 THR OG1 : rot -62:sc= 1.36 USER MOD Set 1.2: A 57 SER OG : rot -56:sc= 0.666 USER MOD Set 2.1: A 7 THR OG1 : rot -175:sc= 0.48 USER MOD Set 2.2: A 9 THR OG1 : rot 10:sc= 0.417 USER MOD Set 3.1: A 6 LYS NZ :NH3+ 178:sc= 1.01 (180deg=0) USER MOD Set 3.2: A 12 THR OG1 : rot 180:sc= 0.882 USER MOD Single : A 1 MET CE :methyl -141:sc= -0.0835 (180deg=-0.835) USER MOD Single : A 1 MET N :NH3+ -153:sc= 2.4 (180deg=1.84) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 11 LYS NZ :NH3+ 158:sc= 0.292 (180deg=-0.436) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0157 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 179:sc= 1.24 (180deg=1.23) USER MOD Single : A 29 LYS NZ :NH3+ 165:sc= 0.106 (180deg=0.0665) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN :FLIP amide:sc= -0.0176 F(o=-0.63,f=-0.018) USER MOD Single : A 41 GLN : amide:sc= 1.63 K(o=1.6,f=-2.6!) 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 59 TYR OH : rot 70:sc= 0.233 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 96:sc= 1.01 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.309 X(o=-0.31,f=-0.0084) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.677 -6.864 -4.428 1.00 9.67 N ATOM 2 CA MET A 1 11.473 -6.859 -2.976 1.00 10.38 C ATOM 3 C MET A 1 10.125 -7.393 -2.536 1.00 9.62 C ATOM 4 O MET A 1 9.116 -7.170 -3.272 1.00 9.62 O ATOM 5 CB MET A 1 11.650 -5.382 -2.468 1.00 13.77 C ATOM 6 CG MET A 1 11.916 -5.203 -0.951 1.00 16.29 C ATOM 7 SD MET A 1 12.191 -3.490 -0.548 1.00 17.17 S ATOM 8 CE MET A 1 10.441 -3.172 -0.298 1.00 16.11 C ATOM 0 H1 MET A 1 12.693 -6.937 -4.636 1.00 9.67 H new ATOM 0 H2 MET A 1 11.179 -7.676 -4.846 1.00 9.67 H new ATOM 0 H3 MET A 1 11.303 -5.983 -4.834 1.00 9.67 H new ATOM 0 HA MET A 1 12.210 -7.534 -2.541 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.476 -4.929 -3.016 1.00 13.77 H new ATOM 0 HB3 MET A 1 10.751 -4.822 -2.726 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.067 -5.582 -0.382 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.785 -5.793 -0.659 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.189 -2.189 -0.697 1.00 16.11 H new ATOM 0 HE2 MET A 1 9.856 -3.934 -0.813 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.215 -3.200 0.768 1.00 16.11 H new ATOM 20 N GLN A 2 10.052 -8.074 -1.387 1.00 9.27 N ATOM 21 CA GLN A 2 8.842 -8.652 -0.810 1.00 9.07 C ATOM 22 C GLN A 2 8.399 -7.853 0.401 1.00 8.72 C ATOM 23 O GLN A 2 9.205 -7.516 1.251 1.00 8.22 O ATOM 24 CB GLN A 2 9.128 -10.021 -0.385 1.00 14.46 C ATOM 25 CG GLN A 2 7.903 -10.915 0.066 1.00 17.01 C ATOM 26 CD GLN A 2 8.455 -12.364 0.251 1.00 20.10 C ATOM 27 OE1 GLN A 2 9.029 -12.705 1.321 1.00 21.89 O ATOM 28 NE2 GLN A 2 8.310 -13.141 -0.807 1.00 19.49 N ATOM 0 H GLN A 2 10.876 -8.243 -0.810 1.00 9.27 H new ATOM 0 HA GLN A 2 8.051 -8.637 -1.559 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.632 -10.530 -1.206 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.835 -9.976 0.444 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.472 -10.542 0.995 1.00 17.01 H new ATOM 0 HG3 GLN A 2 7.111 -10.894 -0.683 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.832 -12.789 -1.636 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.676 -14.093 -0.795 1.00 19.49 H new ATOM 37 N ILE A 3 7.044 -7.637 0.539 1.00 5.87 N ATOM 38 CA ILE A 3 6.459 -6.920 1.591 1.00 5.07 C ATOM 39 C ILE A 3 5.080 -7.514 1.840 1.00 4.01 C ATOM 40 O ILE A 3 4.567 -8.277 1.025 1.00 4.61 O ATOM 41 CB ILE A 3 6.311 -5.375 1.252 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.710 -5.259 -0.128 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.710 -4.680 1.320 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.019 -3.939 -0.387 1.00 10.83 C ATOM 0 H ILE A 3 6.361 -7.993 -0.130 1.00 5.87 H new ATOM 0 HA ILE A 3 7.098 -6.997 2.471 1.00 5.07 H new ATOM 0 HB ILE A 3 5.663 -4.879 1.974 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.497 -5.397 -0.869 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.993 -6.067 -0.270 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.602 -3.621 1.087 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.123 -4.790 2.323 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.382 -5.144 0.598 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.614 -3.933 -1.399 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.208 -3.806 0.330 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.736 -3.125 -0.279 1.00 10.83 H new ATOM 56 N PHE A 4 4.431 -7.276 3.061 1.00 4.55 N ATOM 57 CA PHE A 4 3.293 -8.015 3.604 1.00 4.68 C ATOM 58 C PHE A 4 2.262 -6.936 3.954 1.00 5.30 C ATOM 59 O PHE A 4 2.220 -6.361 4.999 1.00 5.58 O ATOM 60 CB PHE A 4 3.707 -8.825 4.856 1.00 4.83 C ATOM 61 CG PHE A 4 4.930 -9.767 4.547 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.924 -10.713 3.511 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.928 -9.846 5.523 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.899 -11.684 3.385 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.924 -10.777 5.380 1.00 10.61 C ATOM 66 CZ PHE A 4 6.920 -11.687 4.346 1.00 8.90 C ATOM 0 H PHE A 4 4.732 -6.526 3.684 1.00 4.55 H new ATOM 0 HA PHE A 4 2.896 -8.744 2.897 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.966 -8.142 5.665 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.863 -9.422 5.201 1.00 4.83 H new ATOM 0 HD1 PHE A 4 4.126 -10.681 2.784 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.914 -9.184 6.376 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.876 -12.407 2.583 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.732 -10.797 6.096 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.715 -12.414 4.274 1.00 8.90 H new ATOM 76 N VAL A 5 1.237 -6.839 3.077 1.00 4.44 N ATOM 77 CA VAL A 5 0.269 -5.821 3.168 1.00 3.87 C ATOM 78 C VAL A 5 -0.931 -6.354 3.926 1.00 4.93 C ATOM 79 O VAL A 5 -1.528 -7.314 3.621 1.00 6.84 O ATOM 80 CB VAL A 5 -0.177 -5.294 1.744 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.263 -4.186 1.915 1.00 5.28 C ATOM 82 CG2 VAL A 5 1.009 -4.742 0.980 1.00 9.13 C ATOM 0 H VAL A 5 1.093 -7.484 2.300 1.00 4.44 H new ATOM 0 HA VAL A 5 0.709 -4.976 3.697 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.592 -6.127 1.176 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.570 -3.823 0.934 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.127 -4.600 2.435 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.852 -3.360 2.495 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.679 -4.385 0.004 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.449 -3.916 1.539 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.753 -5.527 0.847 1.00 9.13 H new ATOM 92 N LYS A 6 -1.208 -5.767 5.078 1.00 6.04 N ATOM 93 CA LYS A 6 -2.244 -6.305 6.024 1.00 6.12 C ATOM 94 C LYS A 6 -3.641 -5.727 5.701 1.00 6.57 C ATOM 95 O LYS A 6 -3.854 -4.492 5.586 1.00 5.76 O ATOM 96 CB LYS A 6 -1.852 -5.952 7.425 1.00 7.45 C ATOM 97 CG LYS A 6 -0.639 -6.718 7.973 1.00 11.12 C ATOM 98 CD LYS A 6 -0.824 -8.274 8.128 1.00 14.54 C ATOM 99 CE LYS A 6 0.419 -8.974 8.562 1.00 18.84 C ATOM 100 NZ LYS A 6 0.243 -10.419 8.755 1.00 20.55 N ATOM 0 H LYS A 6 -0.746 -4.918 5.405 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.297 -7.388 5.915 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.638 -4.884 7.468 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.704 -6.133 8.081 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.210 -6.536 7.314 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -0.381 -6.303 8.947 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.615 -8.469 8.853 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.154 -8.691 7.176 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.198 -8.807 7.818 1.00 18.84 H new ATOM 0 HE3 LYS A 6 0.769 -8.531 9.495 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.152 -10.847 9.023 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.454 -10.586 9.509 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.094 -10.849 7.870 1.00 20.55 H new ATOM 114 N THR A 7 -4.707 -6.529 5.539 1.00 7.41 N ATOM 115 CA THR A 7 -6.086 -6.143 5.490 1.00 7.48 C ATOM 116 C THR A 7 -6.656 -5.793 6.852 1.00 8.75 C ATOM 117 O THR A 7 -6.117 -6.077 7.932 1.00 8.58 O ATOM 118 CB THR A 7 -6.982 -7.078 4.672 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.304 -8.300 5.358 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.302 -7.516 3.337 1.00 9.17 C ATOM 0 H THR A 7 -4.594 -7.537 5.433 1.00 7.41 H new ATOM 0 HA THR A 7 -6.089 -5.214 4.921 1.00 7.48 H new ATOM 0 HB THR A 7 -7.883 -6.490 4.496 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.811 -8.887 4.759 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.971 -8.178 2.788 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.087 -6.635 2.732 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.373 -8.041 3.557 1.00 9.17 H new ATOM 128 N LEU A 8 -7.883 -5.220 6.860 1.00 9.84 N ATOM 129 CA LEU A 8 -8.559 -4.925 8.158 1.00 14.15 C ATOM 130 C LEU A 8 -9.095 -6.132 8.923 1.00 17.37 C ATOM 131 O LEU A 8 -9.538 -6.068 10.064 1.00 17.01 O ATOM 132 CB LEU A 8 -9.783 -3.999 8.001 1.00 16.63 C ATOM 133 CG LEU A 8 -9.415 -2.569 7.473 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.760 -1.949 7.163 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.544 -1.661 8.350 1.00 18.59 C ATOM 0 H LEU A 8 -8.410 -4.960 6.026 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.741 -4.466 8.714 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.493 -4.460 7.315 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.285 -3.905 8.964 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.743 -2.678 6.622 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.616 -0.938 6.783 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -11.273 -2.549 6.411 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -11.362 -1.913 8.071 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -8.382 -0.711 7.842 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.046 -1.483 9.301 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.584 -2.143 8.532 1.00 18.59 H new ATOM 147 N THR A 9 -9.084 -7.282 8.255 1.00 18.33 N ATOM 148 CA THR A 9 -9.424 -8.615 8.763 1.00 19.24 C ATOM 149 C THR A 9 -8.235 -9.440 9.107 1.00 19.48 C ATOM 150 O THR A 9 -8.317 -10.663 9.338 1.00 23.14 O ATOM 151 CB THR A 9 -10.262 -9.419 7.764 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.796 -9.429 6.420 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.690 -8.858 7.615 1.00 19.70 C ATOM 0 H THR A 9 -8.818 -7.313 7.271 1.00 18.33 H new ATOM 0 HA THR A 9 -9.996 -8.414 9.669 1.00 19.24 H new ATOM 0 HB THR A 9 -10.204 -10.415 8.204 1.00 18.97 H new ATOM 0 HG1 THR A 9 -8.902 -9.030 6.381 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.245 -9.461 6.896 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.195 -8.888 8.580 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.641 -7.828 7.263 1.00 19.70 H new ATOM 161 N GLY A 10 -7.072 -8.814 9.011 1.00 19.43 N ATOM 162 CA GLY A 10 -5.850 -9.482 9.274 1.00 18.74 C ATOM 163 C GLY A 10 -5.244 -10.398 8.207 1.00 17.62 C ATOM 164 O GLY A 10 -4.311 -11.109 8.557 1.00 19.74 O ATOM 0 H GLY A 10 -6.971 -7.834 8.749 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.107 -8.721 9.511 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -5.992 -10.080 10.174 1.00 18.74 H new ATOM 168 N LYS A 11 -5.802 -10.463 6.991 1.00 13.56 N ATOM 169 CA LYS A 11 -5.182 -11.275 5.941 1.00 11.91 C ATOM 170 C LYS A 11 -3.969 -10.486 5.445 1.00 10.18 C ATOM 171 O LYS A 11 -3.972 -9.231 5.466 1.00 9.10 O ATOM 172 CB LYS A 11 -6.066 -11.552 4.640 1.00 13.43 C ATOM 173 CG LYS A 11 -5.468 -12.578 3.638 1.00 16.69 C ATOM 174 CD LYS A 11 -6.312 -13.016 2.398 1.00 17.92 C ATOM 175 CE LYS A 11 -6.580 -11.944 1.345 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.778 -12.301 0.552 1.00 21.93 N ATOM 0 H LYS A 11 -6.656 -9.978 6.717 1.00 13.56 H new ATOM 0 HA LYS A 11 -4.983 -12.245 6.398 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.047 -11.907 4.956 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.221 -10.608 4.118 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -4.530 -12.165 3.267 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.220 -13.478 4.200 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -5.802 -13.849 1.915 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.271 -13.393 2.754 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.728 -10.978 1.827 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -5.716 -11.844 0.688 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.173 -11.444 0.115 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -7.513 -12.978 -0.191 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.491 -12.732 1.175 1.00 21.93 H new ATOM 190 N THR A 12 -2.965 -11.289 5.045 1.00 9.63 N ATOM 191 CA THR A 12 -1.679 -10.869 4.564 1.00 9.85 C ATOM 192 C THR A 12 -1.638 -10.969 3.007 1.00 11.66 C ATOM 193 O THR A 12 -1.651 -12.029 2.384 1.00 12.33 O ATOM 194 CB THR A 12 -0.559 -11.745 5.094 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.696 -11.913 6.496 1.00 10.91 O ATOM 196 CG2 THR A 12 0.812 -11.040 4.826 1.00 9.63 C ATOM 0 H THR A 12 -3.058 -12.305 5.058 1.00 9.63 H new ATOM 0 HA THR A 12 -1.535 -9.845 4.908 1.00 9.85 H new ATOM 0 HB THR A 12 -0.603 -12.714 4.596 1.00 10.85 H new ATOM 0 HG1 THR A 12 0.030 -12.481 6.830 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.622 -11.664 5.204 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.940 -10.889 3.754 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.830 -10.075 5.333 1.00 9.63 H new ATOM 204 N ILE A 13 -1.513 -9.792 2.319 1.00 10.42 N ATOM 205 CA ILE A 13 -1.390 -9.745 0.880 1.00 11.84 C ATOM 206 C ILE A 13 0.118 -9.622 0.646 1.00 10.55 C ATOM 207 O ILE A 13 0.732 -8.614 0.988 1.00 11.92 O ATOM 208 CB ILE A 13 -2.146 -8.641 0.105 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.523 -8.386 0.701 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.233 -8.981 -1.403 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.419 -9.574 0.659 1.00 16.46 C ATOM 0 H ILE A 13 -1.498 -8.876 2.767 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.871 -10.637 0.480 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.576 -7.717 0.203 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.408 -8.064 1.736 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.996 -7.565 0.163 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.769 -8.188 -1.924 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.228 -9.070 -1.814 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.763 -9.924 -1.533 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.382 -9.319 1.100 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -4.565 -9.884 -0.376 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.967 -10.391 1.222 1.00 16.46 H new ATOM 223 N THR A 14 0.751 -10.695 0.102 1.00 9.39 N ATOM 224 CA THR A 14 2.150 -10.759 -0.131 1.00 9.63 C ATOM 225 C THR A 14 2.500 -10.427 -1.532 1.00 11.20 C ATOM 226 O THR A 14 2.138 -11.187 -2.464 1.00 11.63 O ATOM 227 CB THR A 14 2.756 -12.119 0.238 1.00 10.38 C ATOM 228 OG1 THR A 14 2.432 -12.448 1.646 1.00 16.30 O ATOM 229 CG2 THR A 14 4.261 -12.244 0.025 1.00 11.66 C ATOM 0 H THR A 14 0.257 -11.541 -0.181 1.00 9.39 H new ATOM 0 HA THR A 14 2.582 -10.006 0.528 1.00 9.63 H new ATOM 0 HB THR A 14 2.302 -12.827 -0.455 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.820 -13.318 1.876 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.588 -13.242 0.316 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.495 -12.078 -1.027 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.777 -11.501 0.633 1.00 11.66 H new ATOM 237 N LEU A 15 3.137 -9.292 -1.713 1.00 8.29 N ATOM 238 CA LEU A 15 3.457 -8.669 -2.999 1.00 9.03 C ATOM 239 C LEU A 15 4.936 -8.644 -3.308 1.00 8.59 C ATOM 240 O LEU A 15 5.707 -8.444 -2.343 1.00 7.79 O ATOM 241 CB LEU A 15 3.016 -7.225 -3.088 1.00 11.08 C ATOM 242 CG LEU A 15 1.485 -6.991 -3.130 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.193 -5.474 -3.357 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.653 -7.702 -4.172 1.00 15.27 C ATOM 0 H LEU A 15 3.470 -8.737 -0.925 1.00 8.29 H new ATOM 0 HA LEU A 15 2.917 -9.298 -3.707 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.424 -6.686 -2.233 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.457 -6.784 -3.982 1.00 11.08 H new ATOM 0 HG LEU A 15 1.187 -7.408 -2.168 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.116 -5.311 -3.386 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.626 -4.894 -2.542 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.634 -5.156 -4.302 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.394 -7.422 -4.055 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.995 -7.418 -5.167 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.756 -8.780 -4.047 1.00 15.27 H new ATOM 256 N GLU A 16 5.342 -8.779 -4.599 1.00 11.04 N ATOM 257 CA GLU A 16 6.741 -8.613 -5.026 1.00 11.50 C ATOM 258 C GLU A 16 6.772 -7.294 -5.779 1.00 10.13 C ATOM 259 O GLU A 16 6.081 -7.125 -6.800 1.00 9.83 O ATOM 260 CB GLU A 16 7.149 -9.702 -6.025 1.00 17.22 C ATOM 261 CG GLU A 16 8.515 -9.510 -6.794 1.00 23.33 C ATOM 262 CD GLU A 16 9.738 -9.528 -5.912 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.920 -10.442 -5.045 1.00 28.86 O ATOM 264 OE2 GLU A 16 10.636 -8.691 -6.165 1.00 28.90 O ATOM 0 H GLU A 16 4.705 -9.005 -5.363 1.00 11.04 H new ATOM 0 HA GLU A 16 7.408 -8.658 -4.165 1.00 11.50 H new ATOM 0 HB2 GLU A 16 7.195 -10.650 -5.489 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.355 -9.793 -6.766 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.610 -10.298 -7.541 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.484 -8.562 -7.332 1.00 23.33 H new ATOM 271 N VAL A 17 7.524 -6.300 -5.293 1.00 8.99 N ATOM 272 CA VAL A 17 7.464 -4.900 -5.657 1.00 8.85 C ATOM 273 C VAL A 17 8.946 -4.502 -5.894 1.00 8.04 C ATOM 274 O VAL A 17 9.878 -5.113 -5.393 1.00 8.99 O ATOM 275 CB VAL A 17 6.771 -3.844 -4.736 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.278 -4.226 -4.726 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.403 -3.927 -3.263 1.00 10.54 C ATOM 0 H VAL A 17 8.237 -6.477 -4.586 1.00 8.99 H new ATOM 0 HA VAL A 17 6.782 -4.857 -6.506 1.00 8.85 H new ATOM 0 HB VAL A 17 6.909 -2.821 -5.087 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.728 -3.526 -4.097 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.886 -4.187 -5.742 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.163 -5.235 -4.331 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.922 -3.192 -2.619 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.245 -4.925 -2.855 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.472 -3.720 -3.314 1.00 10.54 H new ATOM 287 N GLU A 18 9.248 -3.410 -6.593 1.00 7.29 N ATOM 288 CA GLU A 18 10.479 -2.720 -6.621 1.00 7.08 C ATOM 289 C GLU A 18 10.359 -1.472 -5.823 1.00 6.45 C ATOM 290 O GLU A 18 9.334 -0.842 -5.795 1.00 5.28 O ATOM 291 CB GLU A 18 10.968 -2.373 -8.031 1.00 10.28 C ATOM 292 CG GLU A 18 11.515 -3.541 -8.899 1.00 12.65 C ATOM 293 CD GLU A 18 12.684 -4.317 -8.241 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.731 -3.667 -7.942 1.00 18.17 O ATOM 295 OE2 GLU A 18 12.544 -5.510 -7.942 1.00 14.33 O ATOM 0 H GLU A 18 8.557 -2.969 -7.199 1.00 7.29 H new ATOM 0 HA GLU A 18 11.221 -3.396 -6.196 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.142 -1.909 -8.570 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.753 -1.622 -7.941 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.702 -4.237 -9.109 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.849 -3.143 -9.857 1.00 12.65 H new ATOM 302 N PRO A 19 11.373 -0.997 -5.101 1.00 7.24 N ATOM 303 CA PRO A 19 11.266 0.168 -4.236 1.00 7.07 C ATOM 304 C PRO A 19 11.121 1.420 -5.049 1.00 6.65 C ATOM 305 O PRO A 19 10.800 2.462 -4.468 1.00 6.37 O ATOM 306 CB PRO A 19 12.646 0.175 -3.500 1.00 7.61 C ATOM 307 CG PRO A 19 13.583 -0.496 -4.500 1.00 8.16 C ATOM 308 CD PRO A 19 12.677 -1.600 -5.022 1.00 7.49 C ATOM 0 HA PRO A 19 10.405 0.129 -3.569 1.00 7.07 H new ATOM 0 HB2 PRO A 19 12.970 1.188 -3.263 1.00 7.61 H new ATOM 0 HB3 PRO A 19 12.603 -0.374 -2.559 1.00 7.61 H new ATOM 0 HG2 PRO A 19 13.906 0.184 -5.288 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.484 -0.887 -4.027 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.008 -1.956 -5.998 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.675 -2.460 -4.353 1.00 7.49 H new ATOM 316 N SER A 20 11.314 1.361 -6.395 1.00 6.80 N ATOM 317 CA SER A 20 11.057 2.560 -7.220 1.00 6.28 C ATOM 318 C SER A 20 9.622 2.528 -7.722 1.00 8.45 C ATOM 319 O SER A 20 9.287 3.408 -8.484 1.00 7.26 O ATOM 320 CB SER A 20 11.931 2.513 -8.544 1.00 8.57 C ATOM 321 OG SER A 20 12.003 1.159 -9.078 1.00 11.13 O ATOM 0 H SER A 20 11.631 0.537 -6.906 1.00 6.80 H new ATOM 0 HA SER A 20 11.279 3.433 -6.606 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.500 3.179 -9.291 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.936 2.878 -8.333 1.00 8.57 H new ATOM 0 HG SER A 20 12.545 1.158 -9.894 1.00 11.13 H new ATOM 327 N ASP A 21 8.833 1.471 -7.315 1.00 7.50 N ATOM 328 CA ASP A 21 7.409 1.418 -7.524 1.00 7.70 C ATOM 329 C ASP A 21 6.771 2.523 -6.722 1.00 7.08 C ATOM 330 O ASP A 21 7.198 2.855 -5.653 1.00 8.11 O ATOM 331 CB ASP A 21 6.726 0.078 -7.155 1.00 11.00 C ATOM 332 CG ASP A 21 7.086 -1.097 -8.052 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.487 -0.809 -9.196 1.00 18.03 O ATOM 334 OD2 ASP A 21 6.887 -2.261 -7.663 1.00 14.36 O ATOM 0 H ASP A 21 9.206 0.651 -6.836 1.00 7.50 H new ATOM 0 HA ASP A 21 7.263 1.530 -8.598 1.00 7.70 H new ATOM 0 HB2 ASP A 21 6.988 -0.175 -6.128 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.645 0.219 -7.183 1.00 11.00 H new ATOM 339 N THR A 22 5.772 3.206 -7.333 1.00 5.37 N ATOM 340 CA THR A 22 5.024 4.315 -6.769 1.00 6.01 C ATOM 341 C THR A 22 3.950 3.758 -5.933 1.00 8.01 C ATOM 342 O THR A 22 3.450 2.649 -6.143 1.00 8.11 O ATOM 343 CB THR A 22 4.445 5.375 -7.772 1.00 8.92 C ATOM 344 OG1 THR A 22 3.697 4.676 -8.676 1.00 10.22 O ATOM 345 CG2 THR A 22 5.574 6.067 -8.527 1.00 9.65 C ATOM 0 H THR A 22 5.465 2.973 -8.277 1.00 5.37 H new ATOM 0 HA THR A 22 5.749 4.896 -6.199 1.00 6.01 H new ATOM 0 HB THR A 22 3.867 6.129 -7.238 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.309 5.296 -9.328 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.155 6.798 -9.218 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.230 6.572 -7.818 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.146 5.326 -9.086 1.00 9.65 H new ATOM 353 N ILE A 23 3.462 4.596 -4.993 1.00 8.32 N ATOM 354 CA ILE A 23 2.523 4.189 -4.070 1.00 9.92 C ATOM 355 C ILE A 23 1.169 3.917 -4.741 1.00 10.01 C ATOM 356 O ILE A 23 0.540 2.920 -4.476 1.00 8.71 O ATOM 357 CB ILE A 23 2.325 5.185 -2.890 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.666 5.501 -2.108 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.173 4.893 -1.860 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.253 4.272 -1.313 1.00 12.30 C ATOM 0 H ILE A 23 3.747 5.571 -4.899 1.00 8.32 H new ATOM 0 HA ILE A 23 2.921 3.267 -3.646 1.00 9.92 H new ATOM 0 HB ILE A 23 1.986 6.064 -3.438 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.415 5.851 -2.819 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.483 6.318 -1.410 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.160 5.672 -1.098 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.215 4.878 -2.380 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.344 3.926 -1.387 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.170 4.571 -0.806 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.525 3.934 -0.576 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.471 3.460 -2.007 1.00 12.30 H new ATOM 372 N GLU A 24 0.812 4.711 -5.758 1.00 9.54 N ATOM 373 CA GLU A 24 -0.377 4.438 -6.603 1.00 11.81 C ATOM 374 C GLU A 24 -0.376 3.112 -7.325 1.00 11.14 C ATOM 375 O GLU A 24 -1.367 2.366 -7.369 1.00 10.62 O ATOM 376 CB GLU A 24 -0.730 5.616 -7.556 1.00 19.24 C ATOM 377 CG GLU A 24 -2.140 5.573 -8.182 1.00 27.76 C ATOM 378 CD GLU A 24 -2.249 6.549 -9.375 1.00 32.92 C ATOM 379 OE1 GLU A 24 -2.113 7.779 -9.166 1.00 34.80 O ATOM 380 OE2 GLU A 24 -2.291 6.037 -10.559 1.00 36.51 O ATOM 0 H GLU A 24 1.325 5.552 -6.023 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.182 4.350 -5.873 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.627 6.550 -7.003 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.004 5.640 -8.361 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -2.362 4.559 -8.516 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.884 5.831 -7.428 1.00 27.76 H new ATOM 387 N ASN A 25 0.797 2.664 -7.823 1.00 9.43 N ATOM 388 CA ASN A 25 0.997 1.466 -8.550 1.00 10.96 C ATOM 389 C ASN A 25 0.850 0.226 -7.652 1.00 9.68 C ATOM 390 O ASN A 25 0.338 -0.782 -8.147 1.00 9.33 O ATOM 391 CB ASN A 25 2.390 1.497 -9.231 1.00 16.78 C ATOM 392 CG ASN A 25 2.615 0.258 -10.055 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.480 -0.602 -9.853 1.00 25.66 O ATOM 394 ND2 ASN A 25 1.864 0.217 -11.167 1.00 24.70 N ATOM 0 H ASN A 25 1.663 3.189 -7.701 1.00 9.43 H new ATOM 0 HA ASN A 25 0.226 1.396 -9.317 1.00 10.96 H new ATOM 0 HB2 ASN A 25 2.469 2.380 -9.866 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.168 1.580 -8.472 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.005 -0.527 -11.851 1.00 24.70 H new ATOM 0 HD22 ASN A 25 1.152 0.929 -11.328 1.00 24.70 H new ATOM 401 N VAL A 26 1.383 0.358 -6.410 1.00 6.52 N ATOM 402 CA VAL A 26 1.075 -0.602 -5.332 1.00 5.53 C ATOM 403 C VAL A 26 -0.407 -0.668 -5.054 1.00 4.42 C ATOM 404 O VAL A 26 -1.035 -1.738 -4.930 1.00 3.40 O ATOM 405 CB VAL A 26 1.949 -0.378 -4.082 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.482 -1.423 -2.977 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.389 -0.518 -4.363 1.00 8.12 C ATOM 0 H VAL A 26 2.017 1.109 -6.138 1.00 6.52 H new ATOM 0 HA VAL A 26 1.348 -1.597 -5.682 1.00 5.53 H new ATOM 0 HB VAL A 26 1.816 0.646 -3.732 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.081 -1.292 -2.076 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.431 -1.257 -2.741 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.613 -2.436 -3.356 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.956 -0.350 -3.448 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.591 -1.522 -4.736 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.686 0.214 -5.114 1.00 8.12 H new ATOM 417 N LYS A 27 -1.114 0.465 -5.016 1.00 2.64 N ATOM 418 CA LYS A 27 -2.573 0.419 -4.871 1.00 4.14 C ATOM 419 C LYS A 27 -3.306 -0.311 -6.038 1.00 5.58 C ATOM 420 O LYS A 27 -4.199 -1.138 -5.903 1.00 4.11 O ATOM 421 CB LYS A 27 -3.155 1.835 -4.642 1.00 3.97 C ATOM 422 CG LYS A 27 -2.673 2.458 -3.323 1.00 7.45 C ATOM 423 CD LYS A 27 -3.370 3.806 -2.925 1.00 9.02 C ATOM 424 CE LYS A 27 -3.039 4.955 -3.872 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.111 5.982 -3.818 1.00 15.47 N ATOM 0 H LYS A 27 -0.715 1.401 -5.081 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.761 -0.187 -3.985 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.869 2.481 -5.472 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.244 1.782 -4.639 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.829 1.737 -2.521 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.599 2.630 -3.392 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.450 3.658 -2.907 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -3.069 4.079 -1.914 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -2.083 5.400 -3.597 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.934 4.580 -4.890 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.870 6.769 -4.453 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -5.012 5.559 -4.118 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.202 6.338 -2.845 1.00 15.47 H new ATOM 439 N ALA A 28 -2.850 -0.067 -7.309 1.00 6.61 N ATOM 440 CA ALA A 28 -3.270 -0.761 -8.521 1.00 7.74 C ATOM 441 C ALA A 28 -2.948 -2.230 -8.553 1.00 9.17 C ATOM 442 O ALA A 28 -3.724 -3.032 -9.020 1.00 11.45 O ATOM 443 CB ALA A 28 -2.696 0.059 -9.780 1.00 7.68 C ATOM 0 H ALA A 28 -2.152 0.652 -7.498 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.359 -0.773 -8.555 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.994 -0.437 -10.704 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -3.096 1.073 -9.767 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.608 0.097 -9.724 1.00 7.68 H new ATOM 449 N LYS A 29 -1.819 -2.694 -8.064 1.00 8.96 N ATOM 450 CA LYS A 29 -1.479 -4.083 -7.744 1.00 7.90 C ATOM 451 C LYS A 29 -2.288 -4.762 -6.644 1.00 6.92 C ATOM 452 O LYS A 29 -2.685 -5.933 -6.718 1.00 6.87 O ATOM 453 CB LYS A 29 0.041 -4.061 -7.389 1.00 10.28 C ATOM 454 CG LYS A 29 0.618 -5.480 -7.180 1.00 14.94 C ATOM 455 CD LYS A 29 2.182 -5.588 -7.306 1.00 19.69 C ATOM 456 CE LYS A 29 2.614 -5.784 -8.757 1.00 22.63 C ATOM 457 NZ LYS A 29 4.056 -5.685 -8.835 1.00 24.98 N ATOM 0 H LYS A 29 -1.043 -2.064 -7.859 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.729 -4.696 -8.610 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.591 -3.562 -8.187 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.191 -3.474 -6.483 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.323 -5.834 -6.192 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.163 -6.152 -7.908 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.643 -4.685 -6.907 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.540 -6.422 -6.703 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.283 -6.757 -9.121 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.150 -5.031 -9.393 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.381 -6.062 -9.748 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.341 -4.688 -8.751 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.484 -6.234 -8.062 1.00 24.98 H new ATOM 471 N ILE A 30 -2.670 -4.028 -5.564 1.00 4.57 N ATOM 472 CA ILE A 30 -3.669 -4.495 -4.544 1.00 5.58 C ATOM 473 C ILE A 30 -5.071 -4.572 -5.094 1.00 7.26 C ATOM 474 O ILE A 30 -5.855 -5.503 -4.895 1.00 9.46 O ATOM 475 CB ILE A 30 -3.640 -3.623 -3.243 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.263 -3.706 -2.557 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.794 -3.977 -2.300 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.194 -2.680 -1.389 1.00 2.00 C ATOM 0 H ILE A 30 -2.300 -3.098 -5.370 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.364 -5.507 -4.280 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.791 -2.582 -3.528 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.095 -4.714 -2.178 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.473 -3.502 -3.280 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.741 -3.352 -1.409 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.744 -3.806 -2.807 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.720 -5.026 -2.012 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.218 -2.742 -0.907 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.342 -1.673 -1.780 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.973 -2.905 -0.661 1.00 2.00 H new ATOM 490 N GLN A 31 -5.514 -3.632 -5.928 1.00 7.06 N ATOM 491 CA GLN A 31 -6.778 -3.782 -6.720 1.00 8.67 C ATOM 492 C GLN A 31 -6.673 -5.034 -7.601 1.00 10.90 C ATOM 493 O GLN A 31 -7.593 -5.799 -7.682 1.00 9.63 O ATOM 494 CB GLN A 31 -7.055 -2.522 -7.570 1.00 9.12 C ATOM 495 CG GLN A 31 -8.394 -2.605 -8.406 1.00 10.76 C ATOM 496 CD GLN A 31 -8.533 -1.644 -9.573 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.581 -1.141 -10.168 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.796 -1.283 -9.845 1.00 14.76 N ATOM 0 H GLN A 31 -5.029 -2.749 -6.087 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.619 -3.896 -6.036 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -7.100 -1.653 -6.913 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.220 -2.363 -8.252 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.493 -3.621 -8.789 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -9.230 -2.437 -7.727 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.570 -1.714 -9.339 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.983 -0.578 -10.558 1.00 14.76 H new ATOM 507 N ASP A 32 -5.562 -5.250 -8.246 1.00 10.93 N ATOM 508 CA ASP A 32 -5.418 -6.401 -9.056 1.00 14.01 C ATOM 509 C ASP A 32 -5.483 -7.776 -8.308 1.00 14.04 C ATOM 510 O ASP A 32 -6.296 -8.694 -8.628 1.00 13.39 O ATOM 511 CB ASP A 32 -4.133 -6.278 -9.926 1.00 18.01 C ATOM 512 CG ASP A 32 -4.298 -6.837 -11.308 1.00 24.33 C ATOM 513 OD1 ASP A 32 -5.283 -6.470 -11.986 1.00 26.29 O ATOM 514 OD2 ASP A 32 -3.464 -7.742 -11.711 1.00 25.17 O ATOM 0 H ASP A 32 -4.748 -4.636 -8.219 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.302 -6.420 -9.693 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.850 -5.228 -9.998 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.314 -6.796 -9.427 1.00 18.01 H new ATOM 519 N LYS A 33 -4.795 -7.834 -7.119 1.00 14.22 N ATOM 520 CA LYS A 33 -4.965 -8.962 -6.200 1.00 14.00 C ATOM 521 C LYS A 33 -6.359 -9.075 -5.567 1.00 12.37 C ATOM 522 O LYS A 33 -6.911 -10.186 -5.566 1.00 12.17 O ATOM 523 CB LYS A 33 -4.091 -8.859 -4.987 1.00 18.62 C ATOM 524 CG LYS A 33 -2.599 -9.190 -5.198 1.00 24.00 C ATOM 525 CD LYS A 33 -2.459 -10.739 -5.248 1.00 27.61 C ATOM 526 CE LYS A 33 -1.016 -11.179 -5.154 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.916 -12.591 -5.512 1.00 30.06 N ATOM 0 H LYS A 33 -4.139 -7.121 -6.801 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.735 -9.803 -6.854 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.166 -7.845 -4.595 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.486 -9.527 -4.221 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.236 -8.743 -6.124 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -1.998 -8.778 -4.388 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -3.027 -11.181 -4.430 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.893 -11.113 -6.176 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.397 -10.579 -5.821 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.641 -11.021 -4.143 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.076 -12.896 -5.448 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.495 -13.157 -4.859 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.258 -12.728 -6.485 1.00 30.06 H new ATOM 541 N GLU A 34 -7.008 -7.933 -5.058 1.00 10.11 N ATOM 542 CA GLU A 34 -8.100 -8.055 -4.132 1.00 10.07 C ATOM 543 C GLU A 34 -9.354 -7.262 -4.488 1.00 9.32 C ATOM 544 O GLU A 34 -10.401 -7.508 -3.929 1.00 11.61 O ATOM 545 CB GLU A 34 -7.638 -7.580 -2.713 1.00 14.77 C ATOM 546 CG GLU A 34 -6.625 -8.544 -1.977 1.00 18.75 C ATOM 547 CD GLU A 34 -7.281 -9.923 -1.705 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.438 -9.937 -1.248 1.00 25.19 O ATOM 549 OE2 GLU A 34 -6.583 -10.992 -1.862 1.00 21.95 O ATOM 0 H GLU A 34 -6.759 -6.974 -5.301 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.371 -9.110 -4.165 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.175 -6.598 -2.809 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.520 -7.457 -2.084 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.731 -8.675 -2.587 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.306 -8.095 -1.036 1.00 18.75 H new ATOM 556 N GLY A 35 -9.294 -6.402 -5.510 1.00 7.22 N ATOM 557 CA GLY A 35 -10.445 -5.762 -6.107 1.00 6.29 C ATOM 558 C GLY A 35 -11.022 -4.503 -5.518 1.00 6.93 C ATOM 559 O GLY A 35 -12.089 -4.015 -5.868 1.00 7.41 O ATOM 0 H GLY A 35 -8.414 -6.132 -5.949 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.187 -5.541 -7.143 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.246 -6.501 -6.129 1.00 6.29 H new ATOM 563 N ILE A 36 -10.298 -3.917 -4.576 1.00 5.86 N ATOM 564 CA ILE A 36 -10.645 -2.791 -3.787 1.00 6.07 C ATOM 565 C ILE A 36 -10.177 -1.545 -4.562 1.00 6.36 C ATOM 566 O ILE A 36 -8.988 -1.505 -4.817 1.00 6.18 O ATOM 567 CB ILE A 36 -9.952 -2.813 -2.371 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.301 -4.108 -1.626 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.316 -1.506 -1.535 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.576 -4.374 -0.302 1.00 9.49 C ATOM 0 H ILE A 36 -9.370 -4.267 -4.339 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.721 -2.792 -3.611 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.871 -2.801 -2.506 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.373 -4.105 -1.429 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.102 -4.946 -2.294 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.825 -1.547 -0.563 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.977 -0.622 -2.075 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.396 -1.453 -1.394 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.918 -5.321 0.116 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.501 -4.422 -0.479 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.793 -3.569 0.400 1.00 9.49 H new ATOM 582 N PRO A 37 -10.949 -0.536 -4.954 1.00 8.65 N ATOM 583 CA PRO A 37 -10.423 0.536 -5.802 1.00 9.18 C ATOM 584 C PRO A 37 -9.341 1.332 -5.227 1.00 9.85 C ATOM 585 O PRO A 37 -9.479 1.670 -4.048 1.00 8.51 O ATOM 586 CB PRO A 37 -11.637 1.434 -6.121 1.00 11.42 C ATOM 587 CG PRO A 37 -12.849 0.543 -5.882 1.00 9.27 C ATOM 588 CD PRO A 37 -12.419 -0.445 -4.795 1.00 8.33 C ATOM 0 HA PRO A 37 -9.959 0.084 -6.679 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.659 2.314 -5.478 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.605 1.792 -7.150 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.710 1.129 -5.562 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.139 0.022 -6.794 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.692 -0.089 -3.802 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.896 -1.416 -4.927 1.00 8.33 H new ATOM 596 N PRO A 38 -8.207 1.672 -5.840 1.00 8.71 N ATOM 597 CA PRO A 38 -7.128 2.450 -5.269 1.00 9.08 C ATOM 598 C PRO A 38 -7.547 3.773 -4.702 1.00 9.28 C ATOM 599 O PRO A 38 -6.827 4.296 -3.836 1.00 6.50 O ATOM 600 CB PRO A 38 -6.242 2.712 -6.544 1.00 10.31 C ATOM 601 CG PRO A 38 -6.362 1.449 -7.379 1.00 10.81 C ATOM 602 CD PRO A 38 -7.824 1.035 -7.110 1.00 12.00 C ATOM 0 HA PRO A 38 -6.660 1.932 -4.432 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.594 3.584 -7.096 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.205 2.906 -6.270 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.178 1.638 -8.437 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.655 0.682 -7.065 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.476 1.361 -7.921 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.915 -0.049 -7.044 1.00 12.00 H new ATOM 610 N ASP A 39 -8.711 4.330 -5.031 1.00 11.20 N ATOM 611 CA ASP A 39 -9.213 5.600 -4.354 1.00 14.96 C ATOM 612 C ASP A 39 -10.225 5.338 -3.230 1.00 13.99 C ATOM 613 O ASP A 39 -10.785 6.266 -2.653 1.00 13.75 O ATOM 614 CB ASP A 39 -9.881 6.580 -5.324 1.00 24.16 C ATOM 615 CG ASP A 39 -8.929 7.049 -6.344 1.00 31.06 C ATOM 616 OD1 ASP A 39 -7.926 7.729 -5.932 1.00 34.22 O ATOM 617 OD2 ASP A 39 -8.999 6.659 -7.601 1.00 35.55 O ATOM 0 H ASP A 39 -9.338 3.957 -5.744 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.301 6.034 -3.943 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.729 6.096 -5.809 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.275 7.432 -4.771 1.00 24.16 H new ATOM 622 N GLN A 40 -10.426 4.089 -2.894 1.00 11.60 N ATOM 623 CA GLN A 40 -11.100 3.658 -1.660 1.00 10.76 C ATOM 624 C GLN A 40 -10.091 3.072 -0.745 1.00 8.01 C ATOM 625 O GLN A 40 -10.278 2.771 0.467 1.00 8.96 O ATOM 626 CB GLN A 40 -12.075 2.506 -2.086 1.00 11.14 C ATOM 627 CG GLN A 40 -13.069 2.100 -0.946 1.00 14.85 C ATOM 628 CD GLN A 40 -14.127 1.123 -1.406 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.678 1.386 -2.621 1.00 20.52 O flip ATOM 630 NE2 GLN A 40 -14.423 0.138 -0.728 1.00 18.16 N flip ATOM 0 H GLN A 40 -10.123 3.309 -3.477 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.612 4.487 -1.171 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.643 2.822 -2.961 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.492 1.634 -2.382 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.508 1.659 -0.122 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.554 2.996 -0.558 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -13.978 -0.010 0.178 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.113 -0.529 -1.072 1.00 18.16 H new ATOM 639 N GLN A 41 -8.901 2.869 -1.239 1.00 6.52 N ATOM 640 CA GLN A 41 -7.788 2.321 -0.464 1.00 3.87 C ATOM 641 C GLN A 41 -7.107 3.483 0.222 1.00 4.79 C ATOM 642 O GLN A 41 -7.034 4.600 -0.291 1.00 6.34 O ATOM 643 CB GLN A 41 -6.641 1.684 -1.316 1.00 4.20 C ATOM 644 CG GLN A 41 -7.209 0.342 -1.917 1.00 3.20 C ATOM 645 CD GLN A 41 -6.097 -0.310 -2.730 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.912 -0.144 -2.297 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.334 -0.897 -3.929 1.00 7.13 N ATOM 0 H GLN A 41 -8.658 3.079 -2.207 1.00 6.52 H new ATOM 0 HA GLN A 41 -8.226 1.558 0.179 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.328 2.361 -2.111 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.764 1.490 -0.699 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.540 -0.324 -1.120 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -8.076 0.542 -2.547 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.292 -1.020 -4.256 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.554 -1.216 -4.504 1.00 7.13 H new ATOM 656 N ARG A 42 -6.531 3.138 1.398 1.00 5.73 N ATOM 657 CA ARG A 42 -5.714 3.949 2.183 1.00 6.97 C ATOM 658 C ARG A 42 -4.470 3.147 2.621 1.00 7.15 C ATOM 659 O ARG A 42 -4.618 2.149 3.318 1.00 7.33 O ATOM 660 CB ARG A 42 -6.481 4.546 3.373 1.00 13.23 C ATOM 661 CG ARG A 42 -7.400 5.654 2.842 1.00 21.27 C ATOM 662 CD ARG A 42 -8.022 6.487 4.017 1.00 26.14 C ATOM 663 NE ARG A 42 -8.780 7.633 3.393 1.00 32.26 N ATOM 664 CZ ARG A 42 -9.527 8.401 4.240 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.926 7.965 5.450 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.978 9.601 3.804 1.00 36.39 N ATOM 0 H ARG A 42 -6.665 2.213 1.807 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.380 4.801 1.591 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -7.066 3.775 3.874 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.786 4.949 4.110 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.835 6.314 2.184 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -8.197 5.213 2.243 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.687 5.868 4.619 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -7.242 6.857 4.682 1.00 26.14 H new ATOM 0 HE ARG A 42 -8.737 7.824 2.392 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.671 7.029 5.764 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.483 8.571 6.052 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -9.758 9.916 2.859 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -10.538 10.190 4.421 1.00 36.39 H new ATOM 680 N LEU A 43 -3.236 3.520 2.270 1.00 4.65 N ATOM 681 CA LEU A 43 -2.027 2.810 2.605 1.00 3.51 C ATOM 682 C LEU A 43 -1.298 3.470 3.734 1.00 5.56 C ATOM 683 O LEU A 43 -1.062 4.688 3.732 1.00 4.19 O ATOM 684 CB LEU A 43 -1.035 2.626 1.433 1.00 3.74 C ATOM 685 CG LEU A 43 -1.554 1.751 0.289 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.501 1.482 -0.771 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.166 0.381 0.753 1.00 6.41 C ATOM 0 H LEU A 43 -3.059 4.362 1.722 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.379 1.819 2.892 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.778 3.607 1.034 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.115 2.188 1.819 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.358 2.348 -0.142 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.926 0.857 -1.556 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.167 2.427 -1.200 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.348 0.969 -0.319 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.510 -0.177 -0.118 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.406 -0.198 1.278 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.007 0.566 1.421 1.00 6.41 H new ATOM 699 N ILE A 44 -0.959 2.721 4.721 1.00 4.58 N ATOM 700 CA ILE A 44 -0.350 3.257 5.932 1.00 5.55 C ATOM 701 C ILE A 44 0.905 2.474 6.162 1.00 5.46 C ATOM 702 O ILE A 44 0.974 1.277 5.918 1.00 6.04 O ATOM 703 CB ILE A 44 -1.261 3.200 7.187 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.611 3.873 6.868 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.560 3.779 8.455 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.666 5.334 6.633 1.00 13.90 C ATOM 0 H ILE A 44 -1.088 1.709 4.732 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.159 4.320 5.781 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.459 2.158 7.437 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.016 3.385 5.981 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.289 3.650 7.692 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.238 3.717 9.306 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.342 3.204 8.667 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.293 4.821 8.279 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.694 5.630 6.424 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.311 5.859 7.520 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.034 5.590 5.782 1.00 13.90 H new ATOM 718 N PHE A 45 1.987 3.076 6.619 1.00 6.75 N ATOM 719 CA PHE A 45 3.140 2.318 7.086 1.00 4.70 C ATOM 720 C PHE A 45 3.718 2.908 8.372 1.00 6.34 C ATOM 721 O PHE A 45 4.172 4.057 8.429 1.00 5.45 O ATOM 722 CB PHE A 45 4.243 2.320 5.989 1.00 5.51 C ATOM 723 CG PHE A 45 5.636 1.843 6.318 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.692 0.563 6.782 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.806 2.571 6.118 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.930 -0.093 6.951 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.059 1.948 6.350 1.00 6.64 C ATOM 728 CZ PHE A 45 8.128 0.613 6.729 1.00 6.84 C ATOM 0 H PHE A 45 2.095 4.089 6.678 1.00 6.75 H new ATOM 0 HA PHE A 45 2.808 1.300 7.293 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.879 1.710 5.162 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.329 3.341 5.618 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.777 0.043 7.024 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.760 3.599 5.790 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.958 -1.131 7.249 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.969 2.517 6.231 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.084 0.125 6.851 1.00 6.84 H new ATOM 738 N ALA A 46 3.623 2.140 9.513 1.00 6.53 N ATOM 739 CA ALA A 46 4.087 2.476 10.831 1.00 7.15 C ATOM 740 C ALA A 46 3.589 3.786 11.384 1.00 9.00 C ATOM 741 O ALA A 46 4.312 4.602 11.964 1.00 11.15 O ATOM 742 CB ALA A 46 5.675 2.529 10.866 1.00 8.99 C ATOM 0 H ALA A 46 3.186 1.219 9.491 1.00 6.53 H new ATOM 0 HA ALA A 46 3.677 1.683 11.457 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.008 2.785 11.872 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.078 1.555 10.587 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.029 3.283 10.163 1.00 8.99 H new ATOM 748 N GLY A 47 2.330 4.103 11.186 1.00 9.35 N ATOM 749 CA GLY A 47 1.706 5.331 11.453 1.00 11.68 C ATOM 750 C GLY A 47 1.900 6.402 10.432 1.00 11.14 C ATOM 751 O GLY A 47 1.468 7.531 10.630 1.00 13.93 O ATOM 0 H GLY A 47 1.675 3.426 10.796 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.636 5.155 11.566 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.071 5.700 12.411 1.00 11.68 H new ATOM 755 N LYS A 48 2.592 6.128 9.337 1.00 10.47 N ATOM 756 CA LYS A 48 2.806 7.130 8.331 1.00 8.82 C ATOM 757 C LYS A 48 1.941 6.916 7.117 1.00 7.68 C ATOM 758 O LYS A 48 1.977 5.884 6.499 1.00 6.47 O ATOM 759 CB LYS A 48 4.236 7.220 7.754 1.00 9.74 C ATOM 760 CG LYS A 48 4.477 8.474 6.822 1.00 14.14 C ATOM 761 CD LYS A 48 5.872 9.083 6.890 1.00 16.32 C ATOM 762 CE LYS A 48 6.032 10.236 7.948 1.00 20.04 C ATOM 763 NZ LYS A 48 7.501 10.374 8.201 1.00 23.92 N ATOM 0 H LYS A 48 3.010 5.220 9.132 1.00 10.47 H new ATOM 0 HA LYS A 48 2.571 8.037 8.887 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.948 7.251 8.579 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.445 6.313 7.187 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.277 8.182 5.791 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.750 9.244 7.083 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.588 8.294 7.121 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.133 9.472 5.906 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.613 11.169 7.572 1.00 20.04 H new ATOM 0 HE3 LYS A 48 5.500 9.996 8.868 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.664 11.128 8.898 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.876 9.476 8.568 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.985 10.614 7.312 1.00 23.92 H new ATOM 777 N GLN A 49 1.051 7.908 6.789 1.00 8.89 N ATOM 778 CA GLN A 49 0.253 8.020 5.520 1.00 7.18 C ATOM 779 C GLN A 49 1.115 8.022 4.289 1.00 8.23 C ATOM 780 O GLN A 49 2.182 8.675 4.175 1.00 9.70 O ATOM 781 CB GLN A 49 -0.624 9.270 5.441 1.00 11.67 C ATOM 782 CG GLN A 49 -1.919 9.130 6.309 1.00 15.82 C ATOM 783 CD GLN A 49 -2.743 10.434 6.289 1.00 20.21 C ATOM 784 OE1 GLN A 49 -2.977 11.044 7.356 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.152 10.877 5.034 1.00 20.67 N ATOM 0 H GLN A 49 0.863 8.682 7.427 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.380 7.133 5.552 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -0.053 10.136 5.777 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -0.901 9.454 4.403 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.526 8.307 5.933 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -1.648 8.883 7.335 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.928 10.331 4.202 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -3.676 11.748 4.946 1.00 20.67 H new ATOM 794 N LEU A 50 0.761 7.211 3.292 1.00 6.51 N ATOM 795 CA LEU A 50 1.690 7.122 2.124 1.00 7.41 C ATOM 796 C LEU A 50 1.031 7.820 0.941 1.00 8.27 C ATOM 797 O LEU A 50 -0.056 7.564 0.499 1.00 8.34 O ATOM 798 CB LEU A 50 1.941 5.582 1.781 1.00 7.13 C ATOM 799 CG LEU A 50 2.535 4.790 2.906 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.661 3.310 2.561 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.922 5.328 3.262 1.00 9.11 C ATOM 0 H LEU A 50 -0.085 6.643 3.247 1.00 6.51 H new ATOM 0 HA LEU A 50 2.645 7.597 2.348 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.994 5.127 1.492 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.603 5.517 0.917 1.00 7.13 H new ATOM 0 HG LEU A 50 1.859 4.893 3.755 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.096 2.775 3.405 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.674 2.902 2.343 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.303 3.193 1.688 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.340 4.742 4.081 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.575 5.254 2.392 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.840 6.371 3.567 1.00 9.11 H new ATOM 813 N GLU A 51 1.701 8.757 0.299 1.00 9.43 N ATOM 814 CA GLU A 51 1.288 9.609 -0.756 1.00 11.90 C ATOM 815 C GLU A 51 1.657 9.158 -2.151 1.00 11.49 C ATOM 816 O GLU A 51 2.694 8.564 -2.344 1.00 9.88 O ATOM 817 CB GLU A 51 1.687 11.099 -0.449 1.00 16.56 C ATOM 818 CG GLU A 51 1.407 12.163 -1.517 1.00 26.06 C ATOM 819 CD GLU A 51 1.955 13.479 -0.989 1.00 29.86 C ATOM 820 OE1 GLU A 51 3.179 13.751 -0.807 1.00 32.13 O ATOM 821 OE2 GLU A 51 1.092 14.372 -0.829 1.00 33.44 O ATOM 0 H GLU A 51 2.670 8.948 0.552 1.00 9.43 H new ATOM 0 HA GLU A 51 0.200 9.543 -0.779 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.171 11.400 0.463 1.00 16.56 H new ATOM 0 HB3 GLU A 51 2.755 11.119 -0.232 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.884 11.897 -2.460 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.337 12.241 -1.712 1.00 26.06 H new ATOM 828 N ASP A 52 0.677 9.320 -3.058 1.00 12.71 N ATOM 829 CA ASP A 52 0.489 8.565 -4.280 1.00 16.56 C ATOM 830 C ASP A 52 1.701 8.674 -5.269 1.00 15.83 C ATOM 831 O ASP A 52 2.161 7.662 -5.819 1.00 17.21 O ATOM 832 CB ASP A 52 -0.730 9.030 -5.009 1.00 21.05 C ATOM 833 CG ASP A 52 -2.007 8.708 -4.208 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.016 9.140 -3.023 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.887 8.038 -4.759 1.00 28.37 O ATOM 0 H ASP A 52 -0.044 10.031 -2.936 1.00 12.71 H new ATOM 0 HA ASP A 52 0.389 7.527 -3.963 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.667 10.104 -5.183 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.779 8.551 -5.987 1.00 21.05 H new ATOM 840 N GLY A 53 2.210 9.881 -5.371 1.00 15.00 N ATOM 841 CA GLY A 53 3.188 10.349 -6.355 1.00 11.77 C ATOM 842 C GLY A 53 4.638 10.103 -5.916 1.00 11.10 C ATOM 843 O GLY A 53 5.580 10.661 -6.492 1.00 11.25 O ATOM 0 H GLY A 53 1.938 10.623 -4.726 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.010 9.845 -7.305 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.041 11.415 -6.527 1.00 11.77 H new ATOM 847 N ARG A 54 4.808 9.327 -4.871 1.00 8.53 N ATOM 848 CA ARG A 54 6.061 8.964 -4.279 1.00 9.05 C ATOM 849 C ARG A 54 6.357 7.497 -4.399 1.00 8.96 C ATOM 850 O ARG A 54 5.533 6.738 -4.867 1.00 11.60 O ATOM 851 CB ARG A 54 6.010 9.314 -2.737 1.00 7.97 C ATOM 852 CG ARG A 54 5.319 10.634 -2.303 1.00 9.62 C ATOM 853 CD ARG A 54 5.852 11.949 -2.903 1.00 12.20 C ATOM 854 NE ARG A 54 4.804 13.039 -2.783 1.00 18.23 N ATOM 855 CZ ARG A 54 4.797 14.163 -3.527 1.00 22.08 C ATOM 856 NH1 ARG A 54 5.619 14.476 -4.535 1.00 25.50 N ATOM 857 NH2 ARG A 54 3.749 14.910 -3.224 1.00 23.38 N ATOM 0 H ARG A 54 4.016 8.907 -4.384 1.00 8.53 H new ATOM 0 HA ARG A 54 6.839 9.515 -4.807 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.507 8.493 -2.226 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.035 9.339 -2.368 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.260 10.556 -2.551 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.387 10.708 -1.218 1.00 9.62 H new ATOM 0 HD2 ARG A 54 6.763 12.251 -2.386 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.115 11.800 -3.950 1.00 12.20 H new ATOM 0 HE ARG A 54 4.059 12.914 -2.098 1.00 18.23 H new ATOM 0 HH11 ARG A 54 6.354 13.826 -4.815 1.00 25.50 H new ATOM 0 HH12 ARG A 54 5.511 15.365 -5.024 1.00 25.50 H new ATOM 0 HH21 ARG A 54 3.089 14.598 -2.512 1.00 23.38 H new ATOM 0 HH22 ARG A 54 3.600 15.798 -3.703 1.00 23.38 H new ATOM 871 N THR A 55 7.505 7.019 -4.048 1.00 9.05 N ATOM 872 CA THR A 55 7.915 5.663 -4.261 1.00 9.03 C ATOM 873 C THR A 55 8.290 5.118 -2.885 1.00 8.15 C ATOM 874 O THR A 55 8.508 5.835 -1.871 1.00 5.91 O ATOM 875 CB THR A 55 9.193 5.590 -5.173 1.00 11.15 C ATOM 876 OG1 THR A 55 10.319 6.176 -4.550 1.00 11.95 O ATOM 877 CG2 THR A 55 8.877 6.407 -6.404 1.00 11.71 C ATOM 0 H THR A 55 8.216 7.584 -3.585 1.00 9.05 H new ATOM 0 HA THR A 55 7.117 5.102 -4.746 1.00 9.03 H new ATOM 0 HB THR A 55 9.428 4.548 -5.387 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.147 7.128 -4.391 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.733 6.394 -7.079 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.009 5.983 -6.909 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.661 7.435 -6.113 1.00 11.71 H new ATOM 885 N LEU A 56 8.309 3.814 -2.804 1.00 6.91 N ATOM 886 CA LEU A 56 8.514 3.010 -1.608 1.00 8.29 C ATOM 887 C LEU A 56 9.868 3.227 -0.965 1.00 8.05 C ATOM 888 O LEU A 56 10.003 3.308 0.244 1.00 10.17 O ATOM 889 CB LEU A 56 8.318 1.504 -1.905 1.00 6.60 C ATOM 890 CG LEU A 56 6.993 0.958 -2.264 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.063 -0.445 -2.768 1.00 9.85 C ATOM 892 CD2 LEU A 56 5.867 1.176 -1.217 1.00 8.64 C ATOM 0 H LEU A 56 8.172 3.233 -3.631 1.00 6.91 H new ATOM 0 HA LEU A 56 7.758 3.345 -0.897 1.00 8.29 H new ATOM 0 HB2 LEU A 56 8.997 1.250 -2.719 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.658 0.960 -1.024 1.00 6.60 H new ATOM 0 HG LEU A 56 6.677 1.580 -3.102 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.060 -0.793 -3.016 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.690 -0.481 -3.659 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.490 -1.087 -1.998 1.00 9.85 H new ATOM 0 HD21 LEU A 56 4.939 0.736 -1.583 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.148 0.701 -0.277 1.00 8.64 H new ATOM 0 HD23 LEU A 56 5.723 2.244 -1.055 1.00 8.64 H new ATOM 904 N SER A 57 10.938 3.465 -1.805 1.00 8.92 N ATOM 905 CA SER A 57 12.242 3.969 -1.510 1.00 9.00 C ATOM 906 C SER A 57 12.300 5.211 -0.719 1.00 9.44 C ATOM 907 O SER A 57 13.019 5.150 0.275 1.00 10.91 O ATOM 908 CB SER A 57 13.140 4.161 -2.758 1.00 10.32 C ATOM 909 OG SER A 57 12.787 5.335 -3.458 1.00 13.59 O ATOM 0 H SER A 57 10.848 3.272 -2.803 1.00 8.92 H new ATOM 0 HA SER A 57 12.628 3.163 -0.886 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.185 4.215 -2.454 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.044 3.298 -3.416 1.00 10.32 H new ATOM 0 HG SER A 57 11.837 5.301 -3.696 1.00 13.59 H new ATOM 915 N ASP A 58 11.371 6.181 -0.994 1.00 9.11 N ATOM 916 CA ASP A 58 11.338 7.496 -0.359 1.00 7.91 C ATOM 917 C ASP A 58 10.931 7.333 1.094 1.00 9.12 C ATOM 918 O ASP A 58 11.383 7.973 2.010 1.00 8.61 O ATOM 919 CB ASP A 58 10.268 8.393 -1.070 1.00 8.41 C ATOM 920 CG ASP A 58 10.672 8.551 -2.509 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.836 8.809 -2.804 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.657 8.473 -3.312 1.00 11.70 O ATOM 0 H ASP A 58 10.624 6.047 -1.675 1.00 9.11 H new ATOM 0 HA ASP A 58 12.323 7.958 -0.432 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.281 7.936 -1.000 1.00 8.41 H new ATOM 0 HB3 ASP A 58 10.204 9.366 -0.584 1.00 8.41 H new ATOM 927 N TYR A 59 10.124 6.281 1.425 1.00 7.97 N ATOM 928 CA TYR A 59 9.525 5.984 2.646 1.00 8.45 C ATOM 929 C TYR A 59 10.364 4.934 3.340 1.00 10.98 C ATOM 930 O TYR A 59 10.016 4.560 4.445 1.00 12.95 O ATOM 931 CB TYR A 59 8.107 5.451 2.437 1.00 7.94 C ATOM 932 CG TYR A 59 7.154 6.530 2.006 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.034 7.606 2.956 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.359 6.528 0.893 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.083 8.587 2.717 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.447 7.586 0.613 1.00 6.52 C ATOM 937 CZ TYR A 59 5.344 8.597 1.539 1.00 6.76 C ATOM 938 OH TYR A 59 4.528 9.757 1.208 1.00 7.63 O ATOM 0 H TYR A 59 9.888 5.578 0.725 1.00 7.97 H new ATOM 0 HA TYR A 59 9.462 6.888 3.251 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.124 4.662 1.685 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.749 5.001 3.363 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.667 7.648 3.830 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.425 5.698 0.205 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.914 9.355 3.457 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.859 7.594 -0.293 1.00 6.52 H new ATOM 0 HH TYR A 59 5.110 10.513 0.983 1.00 7.63 H new ATOM 948 N ASN A 60 11.423 4.488 2.674 1.00 12.38 N ATOM 949 CA ASN A 60 12.451 3.628 3.205 1.00 13.94 C ATOM 950 C ASN A 60 11.934 2.250 3.683 1.00 14.16 C ATOM 951 O ASN A 60 12.285 1.742 4.756 1.00 14.26 O ATOM 952 CB ASN A 60 13.276 4.413 4.269 1.00 19.23 C ATOM 953 CG ASN A 60 13.882 5.709 3.715 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.617 6.775 4.169 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.874 5.510 2.770 1.00 24.09 N ATOM 0 H ASN A 60 11.588 4.735 1.698 1.00 12.38 H new ATOM 0 HA ASN A 60 13.125 3.355 2.393 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.634 4.651 5.117 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.076 3.775 4.645 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.420 6.301 2.429 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.059 4.572 2.415 1.00 24.09 H new ATOM 962 N ILE A 61 11.106 1.637 2.804 1.00 11.08 N ATOM 963 CA ILE A 61 10.596 0.385 3.166 1.00 11.78 C ATOM 964 C ILE A 61 11.577 -0.769 2.874 1.00 13.74 C ATOM 965 O ILE A 61 12.080 -0.884 1.732 1.00 14.60 O ATOM 966 CB ILE A 61 9.274 0.124 2.460 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.250 1.191 2.894 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.667 -1.225 2.872 1.00 13.29 C ATOM 969 CD1 ILE A 61 7.250 1.622 1.827 1.00 11.42 C ATOM 0 H ILE A 61 10.815 2.001 1.897 1.00 11.08 H new ATOM 0 HA ILE A 61 10.441 0.415 4.244 1.00 11.78 H new ATOM 0 HB ILE A 61 9.475 0.139 1.389 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.696 0.809 3.751 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.794 2.073 3.233 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.724 -1.375 2.347 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.357 -2.028 2.615 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.488 -1.230 3.947 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.578 2.374 2.240 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.785 2.042 0.975 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.670 0.758 1.501 1.00 11.42 H new ATOM 981 N GLN A 62 11.846 -1.615 3.889 1.00 13.97 N ATOM 982 CA GLN A 62 12.768 -2.749 3.835 1.00 15.52 C ATOM 983 C GLN A 62 12.067 -4.095 3.566 1.00 13.94 C ATOM 984 O GLN A 62 10.834 -4.280 3.531 1.00 12.15 O ATOM 985 CB GLN A 62 13.478 -2.912 5.206 1.00 19.53 C ATOM 986 CG GLN A 62 14.332 -1.664 5.587 1.00 26.38 C ATOM 987 CD GLN A 62 14.934 -1.742 6.936 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.284 -1.568 7.988 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.261 -2.017 7.061 1.00 32.71 N ATOM 0 H GLN A 62 11.404 -1.516 4.803 1.00 13.97 H new ATOM 0 HA GLN A 62 13.455 -2.527 3.019 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.731 -3.087 5.980 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.120 -3.793 5.177 1.00 19.53 H new ATOM 0 HG2 GLN A 62 15.127 -1.541 4.851 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.704 -0.775 5.530 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.831 -2.167 6.229 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.685 -2.074 7.987 1.00 32.71 H new ATOM 998 N LYS A 63 12.904 -5.158 3.250 1.00 11.73 N ATOM 999 CA LYS A 63 12.474 -6.496 2.932 1.00 11.97 C ATOM 1000 C LYS A 63 11.681 -7.211 3.989 1.00 10.41 C ATOM 1001 O LYS A 63 11.891 -7.170 5.201 1.00 9.59 O ATOM 1002 CB LYS A 63 13.807 -7.268 2.618 1.00 13.73 C ATOM 1003 CG LYS A 63 14.834 -7.511 3.711 1.00 16.98 C ATOM 1004 CD LYS A 63 16.186 -8.079 3.096 1.00 20.19 C ATOM 1005 CE LYS A 63 16.105 -9.431 2.421 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.117 -10.657 3.210 1.00 25.97 N ATOM 0 H LYS A 63 13.918 -5.056 3.221 1.00 11.73 H new ATOM 0 HA LYS A 63 11.767 -6.452 2.104 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.528 -8.242 2.217 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.311 -6.727 1.818 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.033 -6.581 4.243 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.436 -8.216 4.441 1.00 16.98 H new ATOM 0 HD2 LYS A 63 16.560 -7.357 2.370 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.925 -8.140 3.895 1.00 20.19 H new ATOM 0 HE2 LYS A 63 15.190 -9.440 1.828 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.939 -9.491 1.722 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 16.054 -11.479 2.576 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.000 -10.709 3.757 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 15.306 -10.659 3.861 1.00 25.97 H new ATOM 1020 N GLU A 64 10.548 -7.742 3.585 1.00 10.04 N ATOM 1021 CA GLU A 64 9.698 -8.548 4.479 1.00 10.94 C ATOM 1022 C GLU A 64 9.086 -7.637 5.503 1.00 9.74 C ATOM 1023 O GLU A 64 8.501 -8.073 6.466 1.00 9.42 O ATOM 1024 CB GLU A 64 10.374 -9.821 4.998 1.00 18.31 C ATOM 1025 CG GLU A 64 10.695 -10.757 3.757 1.00 24.16 C ATOM 1026 CD GLU A 64 11.373 -12.047 4.077 1.00 29.00 C ATOM 1027 OE1 GLU A 64 10.796 -12.831 4.834 1.00 32.61 O ATOM 1028 OE2 GLU A 64 12.515 -12.289 3.644 1.00 31.72 O ATOM 0 H GLU A 64 10.179 -7.638 2.640 1.00 10.04 H new ATOM 0 HA GLU A 64 8.872 -8.985 3.918 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.290 -9.573 5.533 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.722 -10.336 5.704 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.761 -10.977 3.240 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.322 -10.202 3.059 1.00 24.16 H new ATOM 1035 N SER A 65 9.065 -6.298 5.280 1.00 6.85 N ATOM 1036 CA SER A 65 8.254 -5.370 6.080 1.00 6.90 C ATOM 1037 C SER A 65 6.708 -5.684 6.126 1.00 4.72 C ATOM 1038 O SER A 65 6.095 -6.065 5.115 1.00 3.91 O ATOM 1039 CB SER A 65 8.395 -3.874 5.652 1.00 7.28 C ATOM 1040 OG SER A 65 9.733 -3.272 5.613 1.00 10.56 O ATOM 0 H SER A 65 9.608 -5.844 4.546 1.00 6.85 H new ATOM 0 HA SER A 65 8.678 -5.529 7.071 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.959 -3.773 4.658 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.785 -3.278 6.330 1.00 7.28 H new ATOM 0 HG SER A 65 10.086 -3.318 4.700 1.00 10.56 H new ATOM 1046 N THR A 66 6.091 -5.346 7.265 1.00 4.48 N ATOM 1047 CA THR A 66 4.692 -5.249 7.451 1.00 3.80 C ATOM 1048 C THR A 66 4.141 -3.810 7.206 1.00 4.60 C ATOM 1049 O THR A 66 4.546 -2.879 7.860 1.00 5.33 O ATOM 1050 CB THR A 66 4.330 -5.713 8.831 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.763 -7.029 9.056 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.809 -5.778 9.019 1.00 3.40 C ATOM 0 H THR A 66 6.612 -5.126 8.114 1.00 4.48 H new ATOM 0 HA THR A 66 4.226 -5.892 6.705 1.00 3.80 H new ATOM 0 HB THR A 66 4.800 -5.000 9.508 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.515 -7.304 9.963 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.581 -6.118 10.029 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.381 -4.788 8.864 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.383 -6.475 8.297 1.00 3.40 H new ATOM 1060 N LEU A 67 3.146 -3.597 6.322 1.00 4.17 N ATOM 1061 CA LEU A 67 2.557 -2.356 5.849 1.00 3.85 C ATOM 1062 C LEU A 67 1.084 -2.510 5.956 1.00 3.80 C ATOM 1063 O LEU A 67 0.614 -3.655 5.949 1.00 5.54 O ATOM 1064 CB LEU A 67 2.833 -2.223 4.343 1.00 7.18 C ATOM 1065 CG LEU A 67 4.226 -1.692 3.989 1.00 9.67 C ATOM 1066 CD1 LEU A 67 5.374 -2.624 4.303 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.384 -1.324 2.514 1.00 11.66 C ATOM 0 H LEU A 67 2.691 -4.395 5.878 1.00 4.17 H new ATOM 0 HA LEU A 67 2.952 -1.511 6.414 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.703 -3.199 3.876 1.00 7.18 H new ATOM 0 HB3 LEU A 67 2.085 -1.560 3.908 1.00 7.18 H new ATOM 0 HG LEU A 67 4.282 -0.812 4.630 1.00 9.67 H new ATOM 0 HD11 LEU A 67 6.314 -2.154 4.014 1.00 8.12 H new ATOM 0 HD12 LEU A 67 5.388 -2.837 5.372 1.00 8.12 H new ATOM 0 HD13 LEU A 67 5.249 -3.555 3.749 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.395 -0.956 2.337 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.206 -2.205 1.898 1.00 11.66 H new ATOM 0 HD23 LEU A 67 3.664 -0.548 2.254 1.00 11.66 H new ATOM 1079 N HIS A 68 0.263 -1.493 6.079 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.187 -1.653 6.195 1.00 4.17 C ATOM 1081 C HIS A 68 -1.970 -0.976 5.119 1.00 5.32 C ATOM 1082 O HIS A 68 -1.634 0.039 4.470 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.718 -0.987 7.535 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.381 -1.785 8.829 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -1.826 -1.262 10.055 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.662 -2.903 9.009 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -1.306 -2.111 10.974 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.662 -3.130 10.404 1.00 16.30 N ATOM 0 H HIS A 68 0.574 -0.522 6.103 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.332 -2.732 6.147 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.296 0.014 7.620 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.800 -0.872 7.465 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -0.184 -3.503 8.249 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -1.402 -1.978 12.042 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -0.246 -3.927 10.886 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.176 -1.650 4.855 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.187 -1.258 3.964 1.00 3.97 C ATOM 1098 C LEU A 69 -5.459 -1.016 4.812 1.00 5.07 C ATOM 1099 O LEU A 69 -6.018 -1.904 5.430 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.464 -2.365 2.986 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.682 -2.192 2.084 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.773 -0.865 1.253 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.839 -3.453 1.242 1.00 9.96 C ATOM 0 H LEU A 69 -3.405 -2.525 5.327 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.890 -0.366 3.412 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.586 -2.487 2.352 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.584 -3.292 3.546 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.540 -2.065 2.745 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.685 -0.871 0.656 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.789 -0.012 1.931 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.909 -0.789 0.593 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.706 -3.349 0.589 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.944 -3.600 0.637 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.979 -4.313 1.897 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.871 0.221 4.827 1.00 4.29 N ATOM 1116 CA VAL A 70 -6.994 0.822 5.516 1.00 6.26 C ATOM 1117 C VAL A 70 -8.081 1.087 4.521 1.00 9.22 C ATOM 1118 O VAL A 70 -7.824 1.296 3.349 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.592 1.957 6.444 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -7.675 2.593 7.322 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.423 1.556 7.295 1.00 8.54 C ATOM 0 H VAL A 70 -5.366 0.926 4.289 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.422 0.128 6.239 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.337 2.751 5.742 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.234 3.386 7.926 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.457 3.012 6.689 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.105 1.834 7.976 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.151 2.382 7.952 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.692 0.687 7.896 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.576 1.307 6.656 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.348 1.175 5.007 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.434 1.552 4.119 1.00 16.06 C ATOM 1133 C LEU A 71 -10.888 2.940 4.397 1.00 18.09 C ATOM 1134 O LEU A 71 -10.772 3.515 5.489 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.615 0.577 4.238 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.402 -0.848 3.731 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.754 -1.647 3.657 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -10.757 -0.933 2.352 1.00 19.57 C ATOM 0 H LEU A 71 -9.617 0.994 5.974 1.00 12.71 H new ATOM 0 HA LEU A 71 -10.053 1.506 3.099 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.902 0.522 5.288 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.460 1.004 3.698 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.721 -1.284 4.463 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -12.561 -2.656 3.292 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -13.200 -1.700 4.650 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -13.439 -1.140 2.978 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -10.642 -1.979 2.068 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -11.389 -0.426 1.623 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.778 -0.454 2.378 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.355 3.635 3.317 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.767 4.974 3.299 1.00 25.83 C ATOM 1152 C ARG A 72 -12.931 5.454 4.143 1.00 27.74 C ATOM 1153 O ARG A 72 -14.067 5.021 4.066 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.880 5.461 1.837 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.927 7.001 1.642 1.00 31.79 C ATOM 1156 CD ARG A 72 -11.686 7.362 0.202 1.00 34.05 C ATOM 1157 NE ARG A 72 -11.642 8.869 0.152 1.00 35.08 N ATOM 1158 CZ ARG A 72 -11.011 9.589 -0.783 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -10.395 9.084 -1.838 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -11.042 10.909 -0.685 1.00 35.02 N ATOM 0 H ARG A 72 -11.439 3.197 2.400 1.00 21.47 H new ATOM 0 HA ARG A 72 -10.960 5.452 3.855 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -11.032 5.068 1.276 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -12.780 5.030 1.398 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.897 7.383 1.961 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.175 7.475 2.272 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -10.751 6.932 -0.156 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -12.480 6.974 -0.436 1.00 34.05 H new ATOM 0 HE ARG A 72 -12.131 9.379 0.888 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -10.378 8.075 -1.984 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -9.937 9.704 -2.506 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -11.538 11.351 0.089 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -10.570 11.483 -1.383 1.00 35.02 H new ATOM 1174 N LEU A 73 -12.660 6.438 4.982 1.00 28.93 N ATOM 1175 CA LEU A 73 -13.638 7.191 5.845 1.00 30.76 C ATOM 1176 C LEU A 73 -14.013 8.561 5.226 1.00 32.18 C ATOM 1177 O LEU A 73 -13.139 9.251 4.670 1.00 32.31 O ATOM 1178 CB LEU A 73 -13.224 7.481 7.298 1.00 30.53 C ATOM 1179 CG LEU A 73 -13.080 6.201 8.197 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -12.500 6.654 9.581 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -14.286 5.292 8.335 1.00 29.11 C ATOM 0 H LEU A 73 -11.706 6.775 5.109 1.00 28.93 H new ATOM 0 HA LEU A 73 -14.469 6.487 5.879 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -12.274 8.016 7.293 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -13.962 8.146 7.748 1.00 30.53 H new ATOM 0 HG LEU A 73 -12.398 5.536 7.667 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -12.388 5.786 10.230 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -11.528 7.124 9.432 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -13.181 7.368 10.045 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -14.037 4.452 8.984 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -15.115 5.851 8.768 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -14.574 4.918 7.353 1.00 29.11 H new ATOM 1193 N ARG A 74 -15.352 8.927 5.241 1.00 33.82 N ATOM 1194 CA ARG A 74 -15.815 10.127 4.595 1.00 35.33 C ATOM 1195 C ARG A 74 -15.876 11.261 5.618 1.00 36.22 C ATOM 1196 O ARG A 74 -15.999 12.413 5.230 1.00 36.70 O ATOM 1197 CB ARG A 74 -17.192 9.835 4.011 1.00 36.91 C ATOM 1198 CG ARG A 74 -17.192 8.848 2.794 1.00 38.62 C ATOM 1199 CD ARG A 74 -16.516 9.345 1.531 1.00 39.75 C ATOM 1200 NE ARG A 74 -16.250 8.178 0.711 1.00 41.13 N ATOM 1201 CZ ARG A 74 -15.722 8.237 -0.523 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -15.216 9.372 -0.943 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -15.669 7.153 -1.333 1.00 41.93 N ATOM 0 H ARG A 74 -16.085 8.386 5.699 1.00 33.82 H new ATOM 0 HA ARG A 74 -15.140 10.435 3.797 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -17.824 9.421 4.797 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -17.646 10.775 3.698 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -16.705 7.923 3.103 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -18.226 8.599 2.554 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -17.156 10.051 1.002 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -15.591 9.870 1.769 1.00 39.75 H new ATOM 0 HE ARG A 74 -16.477 7.260 1.093 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -15.228 10.191 -0.336 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -14.811 9.435 -1.877 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -16.037 6.258 -1.011 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -15.261 7.232 -2.265 1.00 41.93 H new ATOM 1217 N GLY A 75 -15.714 10.981 6.883 1.00 36.31 N ATOM 1218 CA GLY A 75 -15.554 11.880 7.953 1.00 36.07 C ATOM 1219 C GLY A 75 -14.098 12.143 8.348 1.00 36.16 C ATOM 1220 O GLY A 75 -13.832 13.052 9.126 1.00 36.26 O ATOM 0 H GLY A 75 -15.691 10.013 7.203 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -16.022 12.828 7.688 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -16.088 11.492 8.820 1.00 36.07 H new ATOM 1224 N GLY A 76 -13.122 11.447 7.739 1.00 36.05 N ATOM 1225 CA GLY A 76 -11.726 11.412 8.113 1.00 36.19 C ATOM 1226 C GLY A 76 -10.833 10.676 7.065 1.00 36.20 C ATOM 1227 O GLY A 76 -10.276 9.614 7.482 1.00 0.00 O ATOM 1228 OXT GLY A 76 -10.579 11.126 5.902 1.00 0.00 O ATOM 0 H GLY A 76 -13.315 10.864 6.925 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -11.363 12.432 8.239 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -11.626 10.917 9.079 1.00 36.19 H new TER 1232 GLY A 76