USER MOD reduce.3.24.130724 H: found=0, std=0, add=513, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 506 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 57 MET CE :methyl -176:sc= 0 (180deg=0) USER MOD Set 1.2: A 66 HIS :FLIP no HE2:sc= -0.358 F(o=-1.1,f=-0.36) USER MOD Single : A 1 MET CE :methyl 161:sc= -1.09 (180deg=-1.55!) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=-0.0095) USER MOD Single : A 7 SER OG : rot -75:sc= -0.239 USER MOD Single : A 9 ASN :FLIP amide:sc= 0.668 F(o=0,f=0.67) USER MOD Single : A 10 ASN : amide:sc= -0.303 X(o=-0.3,f=-4.4e-05) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 170:sc= 0 (180deg=-0.0952) USER MOD Single : A 22 HIS : no HD1:sc= -0.761 X(o=-0.76,f=-0.81) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.58 K(o=-0.58,f=-1.4) USER MOD Single : A 37 MET CE :methyl -140:sc= -0.409 (180deg=-2.07!) USER MOD Single : A 41 HIS : no HD1:sc= -8.19! C(o=-8.2!,f=-12!) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 CYS SG : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot -109:sc= 1.42 USER MOD Single : A 53 CYS SG : rot 180:sc= 0 USER MOD Single : A 54 GLN :FLIP amide:sc= -0.0705 F(o=-1.2,f=-0.071) USER MOD Single : A 55 GLN : amide:sc= -5.74! C(o=-5.7!,f=-12!) USER MOD Single : A 56 MET CE :methyl -162:sc= -0.305 (180deg=-1.18) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -2.892 -11.034 -3.786 1.00 4.70 N ATOM 2 CA MET A 1 -1.701 -10.182 -3.484 1.00 4.54 C ATOM 3 C MET A 1 -2.155 -8.729 -3.269 1.00 3.50 C ATOM 4 O MET A 1 -2.456 -8.336 -2.156 1.00 3.84 O ATOM 5 CB MET A 1 -0.775 -10.324 -4.702 1.00 4.72 C ATOM 6 CG MET A 1 0.675 -10.160 -4.246 1.00 5.57 C ATOM 7 SD MET A 1 1.571 -9.109 -5.415 1.00 6.31 S ATOM 8 CE MET A 1 3.074 -8.908 -4.424 1.00 6.84 C ATOM 0 H1 MET A 1 -2.587 -12.018 -3.932 1.00 4.70 H new ATOM 0 H2 MET A 1 -3.559 -10.993 -2.989 1.00 4.70 H new ATOM 0 H3 MET A 1 -3.359 -10.685 -4.647 1.00 4.70 H new ATOM 0 HA MET A 1 -1.181 -10.483 -2.575 1.00 4.54 H new ATOM 0 HB2 MET A 1 -0.915 -11.299 -5.170 1.00 4.72 H new ATOM 0 HB3 MET A 1 -1.021 -9.572 -5.452 1.00 4.72 H new ATOM 0 HG2 MET A 1 0.705 -9.719 -3.250 1.00 5.57 H new ATOM 0 HG3 MET A 1 1.157 -11.135 -4.177 1.00 5.57 H new ATOM 0 HE1 MET A 1 3.893 -8.584 -5.066 1.00 6.84 H new ATOM 0 HE2 MET A 1 2.902 -8.160 -3.650 1.00 6.84 H new ATOM 0 HE3 MET A 1 3.333 -9.859 -3.958 1.00 6.84 H new ATOM 17 N ASP A 2 -2.243 -7.940 -4.313 1.00 2.52 N ATOM 18 CA ASP A 2 -2.721 -6.535 -4.147 1.00 1.61 C ATOM 19 C ASP A 2 -4.233 -6.559 -3.930 1.00 1.07 C ATOM 20 O ASP A 2 -4.767 -5.781 -3.168 1.00 1.04 O ATOM 21 CB ASP A 2 -2.367 -5.825 -5.454 1.00 0.96 C ATOM 22 CG ASP A 2 -0.859 -5.555 -5.494 1.00 1.49 C ATOM 23 OD1 ASP A 2 -0.125 -6.458 -5.863 1.00 1.88 O ATOM 24 OD2 ASP A 2 -0.463 -4.455 -5.151 1.00 1.98 O ATOM 0 H ASP A 2 -2.005 -8.208 -5.268 1.00 2.52 H new ATOM 0 HA ASP A 2 -2.268 -6.027 -3.296 1.00 1.61 H new ATOM 0 HB2 ASP A 2 -2.660 -6.439 -6.305 1.00 0.96 H new ATOM 0 HB3 ASP A 2 -2.918 -4.888 -5.532 1.00 0.96 H new ATOM 29 N HIS A 3 -4.915 -7.482 -4.588 1.00 0.88 N ATOM 30 CA HIS A 3 -6.401 -7.632 -4.439 1.00 0.68 C ATOM 31 C HIS A 3 -7.158 -6.463 -5.076 1.00 0.72 C ATOM 32 O HIS A 3 -6.682 -5.348 -5.138 1.00 0.95 O ATOM 33 CB HIS A 3 -6.663 -7.683 -2.928 1.00 0.76 C ATOM 34 CG HIS A 3 -6.985 -9.089 -2.516 1.00 1.23 C ATOM 35 ND1 HIS A 3 -6.130 -9.838 -1.723 1.00 1.86 N ATOM 36 CD2 HIS A 3 -8.061 -9.898 -2.779 1.00 1.80 C ATOM 37 CE1 HIS A 3 -6.701 -11.042 -1.539 1.00 2.38 C ATOM 38 NE2 HIS A 3 -7.880 -11.132 -2.160 1.00 2.40 N ATOM 0 H HIS A 3 -4.490 -8.148 -5.233 1.00 0.88 H new ATOM 0 HA HIS A 3 -6.753 -8.530 -4.947 1.00 0.68 H new ATOM 0 HB2 HIS A 3 -5.787 -7.327 -2.385 1.00 0.76 H new ATOM 0 HB3 HIS A 3 -7.489 -7.020 -2.670 1.00 0.76 H new ATOM 0 HD2 HIS A 3 -8.918 -9.620 -3.375 1.00 1.80 H new ATOM 0 HE1 HIS A 3 -6.260 -11.839 -0.959 1.00 2.38 H new ATOM 0 HE2 HIS A 3 -8.512 -11.933 -2.177 1.00 2.40 H new ATOM 46 N SER A 4 -8.355 -6.724 -5.531 1.00 0.71 N ATOM 47 CA SER A 4 -9.187 -5.650 -6.147 1.00 0.84 C ATOM 48 C SER A 4 -9.870 -4.833 -5.036 1.00 0.78 C ATOM 49 O SER A 4 -10.224 -3.686 -5.227 1.00 0.98 O ATOM 50 CB SER A 4 -10.225 -6.393 -6.993 1.00 1.01 C ATOM 51 OG SER A 4 -10.403 -5.716 -8.230 1.00 1.55 O ATOM 0 H SER A 4 -8.795 -7.644 -5.502 1.00 0.71 H new ATOM 0 HA SER A 4 -8.604 -4.953 -6.749 1.00 0.84 H new ATOM 0 HB2 SER A 4 -9.898 -7.418 -7.171 1.00 1.01 H new ATOM 0 HB3 SER A 4 -11.173 -6.449 -6.458 1.00 1.01 H new ATOM 0 HG SER A 4 -11.066 -6.193 -8.772 1.00 1.55 H new ATOM 57 N LEU A 5 -10.049 -5.427 -3.876 1.00 0.68 N ATOM 58 CA LEU A 5 -10.704 -4.709 -2.737 1.00 0.77 C ATOM 59 C LEU A 5 -9.643 -4.191 -1.749 1.00 0.73 C ATOM 60 O LEU A 5 -9.748 -3.092 -1.238 1.00 0.85 O ATOM 61 CB LEU A 5 -11.597 -5.761 -2.051 1.00 0.87 C ATOM 62 CG LEU A 5 -12.406 -6.554 -3.092 1.00 0.92 C ATOM 63 CD1 LEU A 5 -13.384 -7.488 -2.378 1.00 1.16 C ATOM 64 CD2 LEU A 5 -13.191 -5.589 -3.987 1.00 1.09 C ATOM 0 H LEU A 5 -9.766 -6.385 -3.671 1.00 0.68 H new ATOM 0 HA LEU A 5 -11.276 -3.846 -3.078 1.00 0.77 H new ATOM 0 HB2 LEU A 5 -10.980 -6.443 -1.467 1.00 0.87 H new ATOM 0 HB3 LEU A 5 -12.276 -5.270 -1.354 1.00 0.87 H new ATOM 0 HG LEU A 5 -11.720 -7.139 -3.705 1.00 0.92 H new ATOM 0 HD11 LEU A 5 -13.956 -8.049 -3.117 1.00 1.16 H new ATOM 0 HD12 LEU A 5 -12.829 -8.181 -1.746 1.00 1.16 H new ATOM 0 HD13 LEU A 5 -14.064 -6.900 -1.762 1.00 1.16 H new ATOM 0 HD21 LEU A 5 -13.762 -6.157 -4.722 1.00 1.09 H new ATOM 0 HD22 LEU A 5 -13.873 -4.999 -3.375 1.00 1.09 H new ATOM 0 HD23 LEU A 5 -12.497 -4.924 -4.501 1.00 1.09 H new ATOM 76 N ASN A 6 -8.630 -4.982 -1.470 1.00 0.65 N ATOM 77 CA ASN A 6 -7.563 -4.552 -0.506 1.00 0.67 C ATOM 78 C ASN A 6 -6.705 -3.421 -1.097 1.00 0.63 C ATOM 79 O ASN A 6 -6.467 -2.421 -0.447 1.00 0.66 O ATOM 80 CB ASN A 6 -6.711 -5.804 -0.254 1.00 0.75 C ATOM 81 CG ASN A 6 -6.282 -5.851 1.218 1.00 0.90 C ATOM 82 OD1 ASN A 6 -7.106 -6.006 2.097 1.00 1.28 O ATOM 83 ND2 ASN A 6 -5.017 -5.726 1.525 1.00 1.49 N ATOM 0 H ASN A 6 -8.496 -5.911 -1.871 1.00 0.65 H new ATOM 0 HA ASN A 6 -7.993 -4.160 0.416 1.00 0.67 H new ATOM 0 HB2 ASN A 6 -7.280 -6.699 -0.506 1.00 0.75 H new ATOM 0 HB3 ASN A 6 -5.832 -5.793 -0.899 1.00 0.75 H new ATOM 0 HD21 ASN A 6 -4.723 -5.759 2.501 1.00 1.49 H new ATOM 0 HD22 ASN A 6 -4.324 -5.596 0.788 1.00 1.49 H new ATOM 90 N SER A 7 -6.238 -3.567 -2.318 1.00 0.65 N ATOM 91 CA SER A 7 -5.397 -2.486 -2.932 1.00 0.69 C ATOM 92 C SER A 7 -6.221 -1.208 -3.106 1.00 0.66 C ATOM 93 O SER A 7 -5.730 -0.120 -2.900 1.00 0.73 O ATOM 94 CB SER A 7 -4.960 -3.015 -4.299 1.00 0.78 C ATOM 95 OG SER A 7 -3.558 -2.833 -4.450 1.00 0.93 O ATOM 0 H SER A 7 -6.401 -4.381 -2.911 1.00 0.65 H new ATOM 0 HA SER A 7 -4.541 -2.243 -2.302 1.00 0.69 H new ATOM 0 HB2 SER A 7 -5.213 -4.071 -4.390 1.00 0.78 H new ATOM 0 HB3 SER A 7 -5.493 -2.490 -5.092 1.00 0.78 H new ATOM 0 HG SER A 7 -3.368 -1.888 -4.624 1.00 0.93 H new ATOM 101 N LEU A 8 -7.468 -1.335 -3.489 1.00 0.66 N ATOM 102 CA LEU A 8 -8.330 -0.125 -3.684 1.00 0.70 C ATOM 103 C LEU A 8 -8.343 0.744 -2.417 1.00 0.60 C ATOM 104 O LEU A 8 -8.168 1.946 -2.483 1.00 0.62 O ATOM 105 CB LEU A 8 -9.729 -0.678 -3.971 1.00 0.82 C ATOM 106 CG LEU A 8 -10.496 0.299 -4.864 1.00 1.13 C ATOM 107 CD1 LEU A 8 -11.157 -0.468 -6.014 1.00 1.46 C ATOM 108 CD2 LEU A 8 -11.570 1.008 -4.033 1.00 1.64 C ATOM 0 H LEU A 8 -7.928 -2.226 -3.676 1.00 0.66 H new ATOM 0 HA LEU A 8 -7.965 0.510 -4.492 1.00 0.70 H new ATOM 0 HB2 LEU A 8 -9.653 -1.650 -4.459 1.00 0.82 H new ATOM 0 HB3 LEU A 8 -10.269 -0.832 -3.037 1.00 0.82 H new ATOM 0 HG LEU A 8 -9.807 1.037 -5.274 1.00 1.13 H new ATOM 0 HD11 LEU A 8 -11.703 0.229 -6.650 1.00 1.46 H new ATOM 0 HD12 LEU A 8 -10.391 -0.972 -6.603 1.00 1.46 H new ATOM 0 HD13 LEU A 8 -11.848 -1.207 -5.609 1.00 1.46 H new ATOM 0 HD21 LEU A 8 -12.119 1.705 -4.666 1.00 1.64 H new ATOM 0 HD22 LEU A 8 -12.260 0.270 -3.624 1.00 1.64 H new ATOM 0 HD23 LEU A 8 -11.097 1.554 -3.217 1.00 1.64 H new ATOM 120 N ASN A 9 -8.546 0.144 -1.269 1.00 0.56 N ATOM 121 CA ASN A 9 -8.568 0.933 0.004 1.00 0.54 C ATOM 122 C ASN A 9 -7.153 1.407 0.368 1.00 0.44 C ATOM 123 O ASN A 9 -6.958 2.535 0.780 1.00 0.48 O ATOM 124 CB ASN A 9 -9.099 -0.034 1.068 1.00 0.66 C ATOM 125 CG ASN A 9 -10.626 -0.120 0.966 1.00 0.72 C ATOM 126 OD1 ASN A 9 -11.363 0.729 1.630 1.00 0.85 O flip ATOM 127 ND2 ASN A 9 -11.152 -0.970 0.276 1.00 0.95 N flip ATOM 0 H ASN A 9 -8.698 -0.859 -1.158 1.00 0.56 H new ATOM 0 HA ASN A 9 -9.188 1.826 -0.081 1.00 0.54 H new ATOM 0 HB2 ASN A 9 -8.659 -1.021 0.929 1.00 0.66 H new ATOM 0 HB3 ASN A 9 -8.809 0.307 2.062 1.00 0.66 H new ATOM 0 HD21 ASN A 9 -10.577 -1.633 -0.243 1.00 0.95 H new ATOM 0 HD22 ASN A 9 -12.169 -1.020 0.215 1.00 0.95 H new ATOM 134 N ASN A 10 -6.167 0.553 0.217 1.00 0.43 N ATOM 135 CA ASN A 10 -4.763 0.952 0.552 1.00 0.41 C ATOM 136 C ASN A 10 -4.262 2.023 -0.427 1.00 0.37 C ATOM 137 O ASN A 10 -3.730 3.036 -0.023 1.00 0.42 O ATOM 138 CB ASN A 10 -3.936 -0.331 0.415 1.00 0.49 C ATOM 139 CG ASN A 10 -2.487 -0.058 0.833 1.00 0.53 C ATOM 140 OD1 ASN A 10 -2.132 -0.232 1.981 1.00 0.68 O ATOM 141 ND2 ASN A 10 -1.630 0.365 -0.058 1.00 0.55 N ATOM 0 H ASN A 10 -6.275 -0.402 -0.124 1.00 0.43 H new ATOM 0 HA ASN A 10 -4.688 1.379 1.552 1.00 0.41 H new ATOM 0 HB2 ASN A 10 -4.362 -1.118 1.037 1.00 0.49 H new ATOM 0 HB3 ASN A 10 -3.967 -0.687 -0.615 1.00 0.49 H new ATOM 0 HD21 ASN A 10 -0.663 0.549 0.211 1.00 0.55 H new ATOM 0 HD22 ASN A 10 -1.928 0.511 -1.023 1.00 0.55 H new ATOM 148 N PHE A 11 -4.428 1.798 -1.708 1.00 0.37 N ATOM 149 CA PHE A 11 -3.963 2.791 -2.730 1.00 0.36 C ATOM 150 C PHE A 11 -4.583 4.173 -2.484 1.00 0.34 C ATOM 151 O PHE A 11 -3.947 5.182 -2.701 1.00 0.38 O ATOM 152 CB PHE A 11 -4.434 2.230 -4.077 1.00 0.40 C ATOM 153 CG PHE A 11 -3.542 2.737 -5.189 1.00 0.38 C ATOM 154 CD1 PHE A 11 -3.516 4.101 -5.505 1.00 0.45 C ATOM 155 CD2 PHE A 11 -2.745 1.839 -5.907 1.00 0.49 C ATOM 156 CE1 PHE A 11 -2.691 4.566 -6.535 1.00 0.50 C ATOM 157 CE2 PHE A 11 -1.921 2.304 -6.937 1.00 0.53 C ATOM 158 CZ PHE A 11 -1.894 3.668 -7.251 1.00 0.49 C ATOM 0 H PHE A 11 -4.869 0.963 -2.093 1.00 0.37 H new ATOM 0 HA PHE A 11 -2.882 2.926 -2.692 1.00 0.36 H new ATOM 0 HB2 PHE A 11 -4.416 1.140 -4.053 1.00 0.40 H new ATOM 0 HB3 PHE A 11 -5.466 2.527 -4.263 1.00 0.40 H new ATOM 0 HD1 PHE A 11 -4.133 4.795 -4.953 1.00 0.45 H new ATOM 0 HD2 PHE A 11 -2.766 0.786 -5.666 1.00 0.49 H new ATOM 0 HE1 PHE A 11 -2.670 5.618 -6.777 1.00 0.50 H new ATOM 0 HE2 PHE A 11 -1.305 1.610 -7.490 1.00 0.53 H new ATOM 0 HZ PHE A 11 -1.257 4.027 -8.046 1.00 0.49 H new ATOM 168 N ASP A 12 -5.816 4.230 -2.044 1.00 0.36 N ATOM 169 CA ASP A 12 -6.468 5.557 -1.800 1.00 0.40 C ATOM 170 C ASP A 12 -5.790 6.298 -0.637 1.00 0.36 C ATOM 171 O ASP A 12 -5.273 7.391 -0.804 1.00 0.37 O ATOM 172 CB ASP A 12 -7.927 5.230 -1.457 1.00 0.47 C ATOM 173 CG ASP A 12 -8.748 6.521 -1.414 1.00 0.67 C ATOM 174 OD1 ASP A 12 -9.208 6.944 -2.462 1.00 0.98 O ATOM 175 OD2 ASP A 12 -8.903 7.065 -0.332 1.00 0.86 O ATOM 0 H ASP A 12 -6.399 3.418 -1.843 1.00 0.36 H new ATOM 0 HA ASP A 12 -6.389 6.211 -2.668 1.00 0.40 H new ATOM 0 HB2 ASP A 12 -8.341 4.549 -2.200 1.00 0.47 H new ATOM 0 HB3 ASP A 12 -7.979 4.722 -0.494 1.00 0.47 H new ATOM 180 N PHE A 13 -5.796 5.719 0.541 1.00 0.37 N ATOM 181 CA PHE A 13 -5.163 6.395 1.718 1.00 0.38 C ATOM 182 C PHE A 13 -3.646 6.540 1.513 1.00 0.35 C ATOM 183 O PHE A 13 -3.052 7.523 1.923 1.00 0.38 O ATOM 184 CB PHE A 13 -5.526 5.510 2.932 1.00 0.43 C ATOM 185 CG PHE A 13 -4.318 4.782 3.495 1.00 0.41 C ATOM 186 CD1 PHE A 13 -3.423 5.452 4.341 1.00 0.47 C ATOM 187 CD2 PHE A 13 -4.113 3.429 3.196 1.00 0.44 C ATOM 188 CE1 PHE A 13 -2.329 4.771 4.884 1.00 0.50 C ATOM 189 CE2 PHE A 13 -3.016 2.750 3.736 1.00 0.48 C ATOM 190 CZ PHE A 13 -2.125 3.421 4.581 1.00 0.48 C ATOM 0 H PHE A 13 -6.212 4.808 0.738 1.00 0.37 H new ATOM 0 HA PHE A 13 -5.523 7.413 1.864 1.00 0.38 H new ATOM 0 HB2 PHE A 13 -5.970 6.130 3.711 1.00 0.43 H new ATOM 0 HB3 PHE A 13 -6.281 4.782 2.635 1.00 0.43 H new ATOM 0 HD1 PHE A 13 -3.579 6.495 4.574 1.00 0.47 H new ATOM 0 HD2 PHE A 13 -4.803 2.909 2.548 1.00 0.44 H new ATOM 0 HE1 PHE A 13 -1.642 5.288 5.537 1.00 0.50 H new ATOM 0 HE2 PHE A 13 -2.857 1.708 3.501 1.00 0.48 H new ATOM 0 HZ PHE A 13 -1.279 2.896 5.000 1.00 0.48 H new ATOM 200 N LEU A 14 -3.013 5.589 0.871 1.00 0.31 N ATOM 201 CA LEU A 14 -1.543 5.713 0.647 1.00 0.29 C ATOM 202 C LEU A 14 -1.254 6.641 -0.534 1.00 0.28 C ATOM 203 O LEU A 14 -0.230 7.272 -0.570 1.00 0.30 O ATOM 204 CB LEU A 14 -1.025 4.302 0.351 1.00 0.30 C ATOM 205 CG LEU A 14 0.280 4.030 1.129 1.00 0.31 C ATOM 206 CD1 LEU A 14 1.037 5.332 1.418 1.00 0.36 C ATOM 207 CD2 LEU A 14 -0.070 3.342 2.448 1.00 0.41 C ATOM 0 H LEU A 14 -3.445 4.744 0.498 1.00 0.31 H new ATOM 0 HA LEU A 14 -1.052 6.139 1.522 1.00 0.29 H new ATOM 0 HB2 LEU A 14 -1.780 3.566 0.627 1.00 0.30 H new ATOM 0 HB3 LEU A 14 -0.847 4.191 -0.719 1.00 0.30 H new ATOM 0 HG LEU A 14 0.924 3.393 0.522 1.00 0.31 H new ATOM 0 HD11 LEU A 14 1.951 5.107 1.967 1.00 0.36 H new ATOM 0 HD12 LEU A 14 1.290 5.822 0.478 1.00 0.36 H new ATOM 0 HD13 LEU A 14 0.409 5.993 2.015 1.00 0.36 H new ATOM 0 HD21 LEU A 14 0.844 3.144 3.009 1.00 0.41 H new ATOM 0 HD22 LEU A 14 -0.722 3.989 3.034 1.00 0.41 H new ATOM 0 HD23 LEU A 14 -0.581 2.401 2.243 1.00 0.41 H new ATOM 219 N ALA A 15 -2.138 6.734 -1.501 1.00 0.29 N ATOM 220 CA ALA A 15 -1.876 7.641 -2.667 1.00 0.31 C ATOM 221 C ALA A 15 -1.419 9.016 -2.163 1.00 0.32 C ATOM 222 O ALA A 15 -0.392 9.531 -2.577 1.00 0.33 O ATOM 223 CB ALA A 15 -3.209 7.759 -3.412 1.00 0.36 C ATOM 0 H ALA A 15 -3.022 6.226 -1.534 1.00 0.29 H new ATOM 0 HA ALA A 15 -1.092 7.254 -3.317 1.00 0.31 H new ATOM 0 HB1 ALA A 15 -3.086 8.410 -4.277 1.00 0.36 H new ATOM 0 HB2 ALA A 15 -3.529 6.771 -3.744 1.00 0.36 H new ATOM 0 HB3 ALA A 15 -3.962 8.180 -2.746 1.00 0.36 H new ATOM 229 N ARG A 16 -2.164 9.604 -1.254 1.00 0.35 N ATOM 230 CA ARG A 16 -1.764 10.938 -0.704 1.00 0.38 C ATOM 231 C ARG A 16 -0.544 10.796 0.224 1.00 0.37 C ATOM 232 O ARG A 16 0.267 11.698 0.326 1.00 0.41 O ATOM 233 CB ARG A 16 -2.990 11.463 0.062 1.00 0.43 C ATOM 234 CG ARG A 16 -3.261 10.603 1.307 1.00 0.45 C ATOM 235 CD ARG A 16 -4.723 10.139 1.312 1.00 0.50 C ATOM 236 NE ARG A 16 -5.533 11.355 1.621 1.00 0.72 N ATOM 237 CZ ARG A 16 -6.767 11.229 2.044 1.00 1.44 C ATOM 238 NH1 ARG A 16 -7.754 11.193 1.183 1.00 2.20 N ATOM 239 NH2 ARG A 16 -7.013 11.147 3.327 1.00 2.22 N ATOM 0 H ARG A 16 -3.028 9.219 -0.872 1.00 0.35 H new ATOM 0 HA ARG A 16 -1.471 11.629 -1.494 1.00 0.38 H new ATOM 0 HB2 ARG A 16 -2.824 12.499 0.358 1.00 0.43 H new ATOM 0 HB3 ARG A 16 -3.864 11.454 -0.590 1.00 0.43 H new ATOM 0 HG2 ARG A 16 -2.596 9.739 1.315 1.00 0.45 H new ATOM 0 HG3 ARG A 16 -3.049 11.177 2.209 1.00 0.45 H new ATOM 0 HD2 ARG A 16 -5.003 9.717 0.347 1.00 0.50 H new ATOM 0 HD3 ARG A 16 -4.884 9.361 2.059 1.00 0.50 H new ATOM 0 HE ARG A 16 -5.126 12.283 1.503 1.00 0.72 H new ATOM 0 HH11 ARG A 16 -7.562 11.263 0.184 1.00 2.20 H new ATOM 0 HH12 ARG A 16 -8.714 11.095 1.512 1.00 2.20 H new ATOM 0 HH21 ARG A 16 -6.245 11.181 3.997 1.00 2.22 H new ATOM 0 HH22 ARG A 16 -7.973 11.049 3.657 1.00 2.22 H new ATOM 253 N SER A 17 -0.402 9.673 0.894 1.00 0.33 N ATOM 254 CA SER A 17 0.773 9.483 1.802 1.00 0.34 C ATOM 255 C SER A 17 2.026 9.126 0.985 1.00 0.31 C ATOM 256 O SER A 17 3.128 9.454 1.369 1.00 0.40 O ATOM 257 CB SER A 17 0.384 8.333 2.736 1.00 0.36 C ATOM 258 OG SER A 17 0.269 8.829 4.064 1.00 0.88 O ATOM 0 H SER A 17 -1.047 8.884 0.850 1.00 0.33 H new ATOM 0 HA SER A 17 1.010 10.389 2.361 1.00 0.34 H new ATOM 0 HB2 SER A 17 -0.560 7.892 2.416 1.00 0.36 H new ATOM 0 HB3 SER A 17 1.135 7.544 2.693 1.00 0.36 H new ATOM 0 HG SER A 17 0.018 8.097 4.666 1.00 0.88 H new ATOM 264 N PHE A 18 1.861 8.467 -0.140 1.00 0.26 N ATOM 265 CA PHE A 18 3.034 8.095 -0.993 1.00 0.24 C ATOM 266 C PHE A 18 3.801 9.363 -1.380 1.00 0.26 C ATOM 267 O PHE A 18 5.004 9.450 -1.209 1.00 0.31 O ATOM 268 CB PHE A 18 2.439 7.439 -2.246 1.00 0.23 C ATOM 269 CG PHE A 18 2.461 5.935 -2.103 1.00 0.22 C ATOM 270 CD1 PHE A 18 3.680 5.251 -2.021 1.00 0.25 C ATOM 271 CD2 PHE A 18 1.260 5.225 -2.051 1.00 0.25 C ATOM 272 CE1 PHE A 18 3.694 3.857 -1.889 1.00 0.28 C ATOM 273 CE2 PHE A 18 1.274 3.834 -1.920 1.00 0.28 C ATOM 274 CZ PHE A 18 2.486 3.149 -1.838 1.00 0.28 C ATOM 0 H PHE A 18 0.956 8.170 -0.505 1.00 0.26 H new ATOM 0 HA PHE A 18 3.724 7.427 -0.478 1.00 0.24 H new ATOM 0 HB2 PHE A 18 1.416 7.783 -2.395 1.00 0.23 H new ATOM 0 HB3 PHE A 18 3.007 7.737 -3.127 1.00 0.23 H new ATOM 0 HD1 PHE A 18 4.610 5.799 -2.060 1.00 0.25 H new ATOM 0 HD2 PHE A 18 0.319 5.752 -2.112 1.00 0.25 H new ATOM 0 HE1 PHE A 18 4.634 3.329 -1.827 1.00 0.28 H new ATOM 0 HE2 PHE A 18 0.343 3.288 -1.882 1.00 0.28 H new ATOM 0 HZ PHE A 18 2.493 2.074 -1.735 1.00 0.28 H new ATOM 284 N ALA A 19 3.102 10.353 -1.893 1.00 0.28 N ATOM 285 CA ALA A 19 3.771 11.634 -2.285 1.00 0.33 C ATOM 286 C ALA A 19 4.303 12.353 -1.035 1.00 0.35 C ATOM 287 O ALA A 19 5.371 12.934 -1.054 1.00 0.41 O ATOM 288 CB ALA A 19 2.683 12.469 -2.964 1.00 0.37 C ATOM 0 H ALA A 19 2.095 10.326 -2.056 1.00 0.28 H new ATOM 0 HA ALA A 19 4.621 11.469 -2.947 1.00 0.33 H new ATOM 0 HB1 ALA A 19 3.101 13.425 -3.279 1.00 0.37 H new ATOM 0 HB2 ALA A 19 2.304 11.934 -3.835 1.00 0.37 H new ATOM 0 HB3 ALA A 19 1.867 12.644 -2.262 1.00 0.37 H new ATOM 294 N ARG A 20 3.566 12.305 0.054 1.00 0.35 N ATOM 295 CA ARG A 20 4.027 12.971 1.315 1.00 0.40 C ATOM 296 C ARG A 20 5.264 12.248 1.871 1.00 0.38 C ATOM 297 O ARG A 20 6.195 12.873 2.345 1.00 0.44 O ATOM 298 CB ARG A 20 2.849 12.849 2.286 1.00 0.45 C ATOM 299 CG ARG A 20 2.976 13.908 3.386 1.00 0.58 C ATOM 300 CD ARG A 20 1.895 13.675 4.449 1.00 0.77 C ATOM 301 NE ARG A 20 2.558 12.863 5.508 1.00 0.79 N ATOM 302 CZ ARG A 20 2.188 11.626 5.714 1.00 0.97 C ATOM 303 NH1 ARG A 20 1.087 11.375 6.373 1.00 1.38 N ATOM 304 NH2 ARG A 20 2.922 10.642 5.264 1.00 1.02 N ATOM 0 H ARG A 20 2.665 11.832 0.122 1.00 0.35 H new ATOM 0 HA ARG A 20 4.311 14.011 1.154 1.00 0.40 H new ATOM 0 HB2 ARG A 20 1.909 12.978 1.750 1.00 0.45 H new ATOM 0 HB3 ARG A 20 2.830 11.852 2.727 1.00 0.45 H new ATOM 0 HG2 ARG A 20 3.965 13.858 3.841 1.00 0.58 H new ATOM 0 HG3 ARG A 20 2.872 14.905 2.959 1.00 0.58 H new ATOM 0 HD2 ARG A 20 1.526 14.619 4.850 1.00 0.77 H new ATOM 0 HD3 ARG A 20 1.037 13.150 4.030 1.00 0.77 H new ATOM 0 HE ARG A 20 3.302 13.273 6.073 1.00 0.79 H new ATOM 0 HH11 ARG A 20 0.517 12.144 6.726 1.00 1.38 H new ATOM 0 HH12 ARG A 20 0.798 10.410 6.534 1.00 1.38 H new ATOM 0 HH21 ARG A 20 3.782 10.840 4.753 1.00 1.02 H new ATOM 0 HH22 ARG A 20 2.634 9.677 5.424 1.00 1.02 H new ATOM 318 N MET A 21 5.276 10.936 1.804 1.00 0.36 N ATOM 319 CA MET A 21 6.448 10.151 2.310 1.00 0.37 C ATOM 320 C MET A 21 7.711 10.498 1.507 1.00 0.37 C ATOM 321 O MET A 21 8.817 10.350 1.989 1.00 0.43 O ATOM 322 CB MET A 21 6.070 8.683 2.100 1.00 0.37 C ATOM 323 CG MET A 21 5.011 8.266 3.125 1.00 0.47 C ATOM 324 SD MET A 21 5.794 7.338 4.465 1.00 0.76 S ATOM 325 CE MET A 21 4.323 7.140 5.503 1.00 1.28 C ATOM 0 H MET A 21 4.519 10.372 1.418 1.00 0.36 H new ATOM 0 HA MET A 21 6.665 10.371 3.355 1.00 0.37 H new ATOM 0 HB2 MET A 21 5.688 8.538 1.090 1.00 0.37 H new ATOM 0 HB3 MET A 21 6.954 8.053 2.200 1.00 0.37 H new ATOM 0 HG2 MET A 21 4.510 9.148 3.524 1.00 0.47 H new ATOM 0 HG3 MET A 21 4.246 7.655 2.645 1.00 0.47 H new ATOM 0 HE1 MET A 21 4.538 6.438 6.309 1.00 1.28 H new ATOM 0 HE2 MET A 21 4.044 8.105 5.927 1.00 1.28 H new ATOM 0 HE3 MET A 21 3.500 6.758 4.899 1.00 1.28 H new ATOM 335 N HIS A 22 7.550 10.960 0.287 1.00 0.36 N ATOM 336 CA HIS A 22 8.734 11.325 -0.554 1.00 0.41 C ATOM 337 C HIS A 22 9.552 12.437 0.118 1.00 0.47 C ATOM 338 O HIS A 22 10.769 12.425 0.086 1.00 0.59 O ATOM 339 CB HIS A 22 8.141 11.818 -1.877 1.00 0.42 C ATOM 340 CG HIS A 22 9.226 11.917 -2.913 1.00 0.47 C ATOM 341 ND1 HIS A 22 9.553 10.857 -3.743 1.00 0.49 N ATOM 342 CD2 HIS A 22 10.067 12.942 -3.264 1.00 0.82 C ATOM 343 CE1 HIS A 22 10.551 11.265 -4.546 1.00 0.63 C ATOM 344 NE2 HIS A 22 10.903 12.529 -4.297 1.00 0.82 N ATOM 0 H HIS A 22 6.645 11.100 -0.162 1.00 0.36 H new ATOM 0 HA HIS A 22 9.411 10.483 -0.696 1.00 0.41 H new ATOM 0 HB2 HIS A 22 7.363 11.134 -2.215 1.00 0.42 H new ATOM 0 HB3 HIS A 22 7.670 12.791 -1.735 1.00 0.42 H new ATOM 0 HD2 HIS A 22 10.079 13.921 -2.808 1.00 0.82 H new ATOM 0 HE1 HIS A 22 11.012 10.646 -5.301 1.00 0.63 H new ATOM 0 HE2 HIS A 22 11.628 13.074 -4.763 1.00 0.82 H new ATOM 352 N ALA A 23 8.894 13.397 0.723 1.00 0.49 N ATOM 353 CA ALA A 23 9.631 14.512 1.396 1.00 0.59 C ATOM 354 C ALA A 23 10.139 14.078 2.780 1.00 0.52 C ATOM 355 O ALA A 23 11.188 14.510 3.221 1.00 0.64 O ATOM 356 CB ALA A 23 8.606 15.640 1.533 1.00 0.78 C ATOM 0 H ALA A 23 7.877 13.456 0.780 1.00 0.49 H new ATOM 0 HA ALA A 23 10.508 14.818 0.826 1.00 0.59 H new ATOM 0 HB1 ALA A 23 9.071 16.497 2.019 1.00 0.78 H new ATOM 0 HB2 ALA A 23 8.252 15.932 0.544 1.00 0.78 H new ATOM 0 HB3 ALA A 23 7.764 15.295 2.133 1.00 0.78 H new ATOM 362 N GLU A 24 9.406 13.235 3.469 1.00 0.50 N ATOM 363 CA GLU A 24 9.850 12.782 4.828 1.00 0.55 C ATOM 364 C GLU A 24 10.918 11.682 4.724 1.00 0.49 C ATOM 365 O GLU A 24 11.737 11.525 5.610 1.00 0.61 O ATOM 366 CB GLU A 24 8.590 12.230 5.503 1.00 0.69 C ATOM 367 CG GLU A 24 7.621 13.373 5.817 1.00 0.77 C ATOM 368 CD GLU A 24 6.233 12.797 6.111 1.00 0.74 C ATOM 369 OE1 GLU A 24 5.555 12.424 5.167 1.00 1.22 O ATOM 370 OE2 GLU A 24 5.873 12.734 7.275 1.00 0.99 O ATOM 0 H GLU A 24 8.521 12.841 3.150 1.00 0.50 H new ATOM 0 HA GLU A 24 10.298 13.600 5.392 1.00 0.55 H new ATOM 0 HB2 GLU A 24 8.107 11.502 4.851 1.00 0.69 H new ATOM 0 HB3 GLU A 24 8.859 11.707 6.421 1.00 0.69 H new ATOM 0 HG2 GLU A 24 7.979 13.943 6.674 1.00 0.77 H new ATOM 0 HG3 GLU A 24 7.570 14.063 4.975 1.00 0.77 H new ATOM 377 N GLY A 25 10.917 10.921 3.655 1.00 0.43 N ATOM 378 CA GLY A 25 11.929 9.832 3.500 1.00 0.49 C ATOM 379 C GLY A 25 11.526 8.621 4.350 1.00 0.47 C ATOM 380 O GLY A 25 12.341 8.054 5.054 1.00 0.62 O ATOM 0 H GLY A 25 10.257 11.009 2.883 1.00 0.43 H new ATOM 0 HA2 GLY A 25 12.007 9.542 2.452 1.00 0.49 H new ATOM 0 HA3 GLY A 25 12.912 10.191 3.805 1.00 0.49 H new ATOM 384 N ARG A 26 10.279 8.222 4.289 1.00 0.38 N ATOM 385 CA ARG A 26 9.820 7.045 5.091 1.00 0.39 C ATOM 386 C ARG A 26 9.504 5.862 4.165 1.00 0.34 C ATOM 387 O ARG A 26 9.296 6.046 2.982 1.00 0.35 O ATOM 388 CB ARG A 26 8.550 7.516 5.807 1.00 0.43 C ATOM 389 CG ARG A 26 8.883 7.931 7.242 1.00 0.58 C ATOM 390 CD ARG A 26 8.433 9.379 7.473 1.00 1.04 C ATOM 391 NE ARG A 26 8.260 9.509 8.950 1.00 1.00 N ATOM 392 CZ ARG A 26 7.801 10.624 9.460 1.00 1.05 C ATOM 393 NH1 ARG A 26 8.624 11.607 9.729 1.00 1.60 N ATOM 394 NH2 ARG A 26 6.521 10.754 9.702 1.00 1.13 N ATOM 0 H ARG A 26 9.558 8.662 3.717 1.00 0.38 H new ATOM 0 HA ARG A 26 10.582 6.707 5.794 1.00 0.39 H new ATOM 0 HB2 ARG A 26 8.110 8.356 5.270 1.00 0.43 H new ATOM 0 HB3 ARG A 26 7.808 6.717 5.813 1.00 0.43 H new ATOM 0 HG2 ARG A 26 8.385 7.267 7.949 1.00 0.58 H new ATOM 0 HG3 ARG A 26 9.955 7.839 7.419 1.00 0.58 H new ATOM 0 HD2 ARG A 26 9.175 10.085 7.101 1.00 1.04 H new ATOM 0 HD3 ARG A 26 7.501 9.589 6.948 1.00 1.04 H new ATOM 0 HE ARG A 26 8.499 8.729 9.562 1.00 1.00 H new ATOM 0 HH11 ARG A 26 9.621 11.503 9.541 1.00 1.60 H new ATOM 0 HH12 ARG A 26 8.268 12.476 10.126 1.00 1.60 H new ATOM 0 HH21 ARG A 26 5.882 9.987 9.493 1.00 1.13 H new ATOM 0 HH22 ARG A 26 6.163 11.622 10.099 1.00 1.13 H new ATOM 408 N PRO A 27 9.475 4.679 4.740 1.00 0.35 N ATOM 409 CA PRO A 27 9.180 3.456 3.951 1.00 0.34 C ATOM 410 C PRO A 27 7.699 3.414 3.546 1.00 0.32 C ATOM 411 O PRO A 27 6.810 3.559 4.366 1.00 0.37 O ATOM 412 CB PRO A 27 9.542 2.317 4.900 1.00 0.40 C ATOM 413 CG PRO A 27 9.425 2.898 6.272 1.00 0.44 C ATOM 414 CD PRO A 27 9.712 4.374 6.158 1.00 0.43 C ATOM 0 HA PRO A 27 9.736 3.404 3.015 1.00 0.34 H new ATOM 0 HB2 PRO A 27 8.869 1.469 4.773 1.00 0.40 H new ATOM 0 HB3 PRO A 27 10.552 1.953 4.711 1.00 0.40 H new ATOM 0 HG2 PRO A 27 8.427 2.730 6.677 1.00 0.44 H new ATOM 0 HG3 PRO A 27 10.129 2.421 6.953 1.00 0.44 H new ATOM 0 HD2 PRO A 27 9.058 4.958 6.806 1.00 0.43 H new ATOM 0 HD3 PRO A 27 10.737 4.604 6.449 1.00 0.43 H new ATOM 422 N VAL A 28 7.443 3.222 2.277 1.00 0.32 N ATOM 423 CA VAL A 28 6.042 3.168 1.759 1.00 0.31 C ATOM 424 C VAL A 28 5.904 1.924 0.881 1.00 0.31 C ATOM 425 O VAL A 28 6.746 1.665 0.041 1.00 0.37 O ATOM 426 CB VAL A 28 5.864 4.450 0.922 1.00 0.30 C ATOM 427 CG1 VAL A 28 4.398 4.865 0.923 1.00 0.32 C ATOM 428 CG2 VAL A 28 6.690 5.600 1.514 1.00 0.35 C ATOM 0 H VAL A 28 8.161 3.098 1.563 1.00 0.32 H new ATOM 0 HA VAL A 28 5.293 3.112 2.549 1.00 0.31 H new ATOM 0 HB VAL A 28 6.201 4.242 -0.094 1.00 0.30 H new ATOM 0 HG11 VAL A 28 4.276 5.772 0.330 1.00 0.32 H new ATOM 0 HG12 VAL A 28 3.793 4.066 0.493 1.00 0.32 H new ATOM 0 HG13 VAL A 28 4.074 5.054 1.946 1.00 0.32 H new ATOM 0 HG21 VAL A 28 6.551 6.496 0.909 1.00 0.35 H new ATOM 0 HG22 VAL A 28 6.361 5.796 2.535 1.00 0.35 H new ATOM 0 HG23 VAL A 28 7.745 5.325 1.519 1.00 0.35 H new ATOM 438 N ASP A 29 4.876 1.135 1.077 1.00 0.30 N ATOM 439 CA ASP A 29 4.738 -0.104 0.249 1.00 0.32 C ATOM 440 C ASP A 29 4.340 0.244 -1.188 1.00 0.30 C ATOM 441 O ASP A 29 3.173 0.231 -1.553 1.00 0.30 O ATOM 442 CB ASP A 29 3.640 -0.924 0.937 1.00 0.36 C ATOM 443 CG ASP A 29 4.277 -2.092 1.696 1.00 0.96 C ATOM 444 OD1 ASP A 29 4.489 -3.125 1.082 1.00 1.39 O ATOM 445 OD2 ASP A 29 4.541 -1.933 2.875 1.00 1.44 O ATOM 0 H ASP A 29 4.137 1.291 1.763 1.00 0.30 H new ATOM 0 HA ASP A 29 5.675 -0.656 0.182 1.00 0.32 H new ATOM 0 HB2 ASP A 29 3.077 -0.293 1.625 1.00 0.36 H new ATOM 0 HB3 ASP A 29 2.933 -1.299 0.197 1.00 0.36 H new ATOM 450 N ILE A 30 5.312 0.513 -2.026 1.00 0.29 N ATOM 451 CA ILE A 30 4.992 0.829 -3.446 1.00 0.28 C ATOM 452 C ILE A 30 4.435 -0.423 -4.122 1.00 0.30 C ATOM 453 O ILE A 30 3.632 -0.333 -5.024 1.00 0.31 O ATOM 454 CB ILE A 30 6.306 1.269 -4.098 1.00 0.29 C ATOM 455 CG1 ILE A 30 6.711 2.645 -3.550 1.00 0.27 C ATOM 456 CG2 ILE A 30 6.117 1.359 -5.617 1.00 0.33 C ATOM 457 CD1 ILE A 30 5.743 3.719 -4.061 1.00 0.31 C ATOM 0 H ILE A 30 6.304 0.527 -1.787 1.00 0.29 H new ATOM 0 HA ILE A 30 4.243 1.616 -3.536 1.00 0.28 H new ATOM 0 HB ILE A 30 7.087 0.543 -3.872 1.00 0.29 H new ATOM 0 HG12 ILE A 30 6.705 2.628 -2.460 1.00 0.27 H new ATOM 0 HG13 ILE A 30 7.728 2.884 -3.860 1.00 0.27 H new ATOM 0 HG21 ILE A 30 7.052 1.672 -6.082 1.00 0.33 H new ATOM 0 HG22 ILE A 30 5.827 0.383 -6.006 1.00 0.33 H new ATOM 0 HG23 ILE A 30 5.337 2.086 -5.844 1.00 0.33 H new ATOM 0 HD11 ILE A 30 6.038 4.692 -3.667 1.00 0.31 H new ATOM 0 HD12 ILE A 30 5.770 3.745 -5.150 1.00 0.31 H new ATOM 0 HD13 ILE A 30 4.732 3.485 -3.729 1.00 0.31 H new ATOM 469 N LEU A 31 4.839 -1.592 -3.667 1.00 0.32 N ATOM 470 CA LEU A 31 4.309 -2.859 -4.257 1.00 0.35 C ATOM 471 C LEU A 31 2.780 -2.797 -4.271 1.00 0.35 C ATOM 472 O LEU A 31 2.146 -3.120 -5.258 1.00 0.38 O ATOM 473 CB LEU A 31 4.825 -3.975 -3.328 1.00 0.40 C ATOM 474 CG LEU A 31 4.097 -5.304 -3.591 1.00 0.44 C ATOM 475 CD1 LEU A 31 2.746 -5.308 -2.865 1.00 0.46 C ATOM 476 CD2 LEU A 31 3.875 -5.500 -5.096 1.00 0.46 C ATOM 0 H LEU A 31 5.513 -1.717 -2.912 1.00 0.32 H new ATOM 0 HA LEU A 31 4.631 -3.029 -5.284 1.00 0.35 H new ATOM 0 HB2 LEU A 31 5.896 -4.109 -3.478 1.00 0.40 H new ATOM 0 HB3 LEU A 31 4.683 -3.680 -2.288 1.00 0.40 H new ATOM 0 HG LEU A 31 4.712 -6.122 -3.216 1.00 0.44 H new ATOM 0 HD11 LEU A 31 2.234 -6.251 -3.054 1.00 0.46 H new ATOM 0 HD12 LEU A 31 2.908 -5.192 -1.793 1.00 0.46 H new ATOM 0 HD13 LEU A 31 2.134 -4.483 -3.231 1.00 0.46 H new ATOM 0 HD21 LEU A 31 3.359 -6.445 -5.268 1.00 0.46 H new ATOM 0 HD22 LEU A 31 3.271 -4.680 -5.484 1.00 0.46 H new ATOM 0 HD23 LEU A 31 4.838 -5.515 -5.607 1.00 0.46 H new ATOM 488 N ALA A 32 2.191 -2.343 -3.191 1.00 0.34 N ATOM 489 CA ALA A 32 0.706 -2.208 -3.135 1.00 0.36 C ATOM 490 C ALA A 32 0.230 -1.361 -4.324 1.00 0.34 C ATOM 491 O ALA A 32 -0.821 -1.593 -4.891 1.00 0.37 O ATOM 492 CB ALA A 32 0.439 -1.478 -1.819 1.00 0.36 C ATOM 0 H ALA A 32 2.680 -2.059 -2.342 1.00 0.34 H new ATOM 0 HA ALA A 32 0.186 -3.165 -3.185 1.00 0.36 H new ATOM 0 HB1 ALA A 32 -0.634 -1.335 -1.694 1.00 0.36 H new ATOM 0 HB2 ALA A 32 0.825 -2.070 -0.989 1.00 0.36 H new ATOM 0 HB3 ALA A 32 0.935 -0.508 -1.834 1.00 0.36 H new ATOM 498 N VAL A 33 1.013 -0.377 -4.690 1.00 0.32 N ATOM 499 CA VAL A 33 0.651 0.519 -5.835 1.00 0.31 C ATOM 500 C VAL A 33 1.026 -0.096 -7.201 1.00 0.33 C ATOM 501 O VAL A 33 0.506 0.307 -8.223 1.00 0.39 O ATOM 502 CB VAL A 33 1.465 1.792 -5.578 1.00 0.31 C ATOM 503 CG1 VAL A 33 1.630 2.598 -6.870 1.00 0.34 C ATOM 504 CG2 VAL A 33 0.741 2.652 -4.545 1.00 0.34 C ATOM 0 H VAL A 33 1.900 -0.152 -4.239 1.00 0.32 H new ATOM 0 HA VAL A 33 -0.424 0.694 -5.885 1.00 0.31 H new ATOM 0 HB VAL A 33 2.451 1.508 -5.210 1.00 0.31 H new ATOM 0 HG11 VAL A 33 2.211 3.498 -6.666 1.00 0.34 H new ATOM 0 HG12 VAL A 33 2.149 1.992 -7.613 1.00 0.34 H new ATOM 0 HG13 VAL A 33 0.648 2.879 -7.252 1.00 0.34 H new ATOM 0 HG21 VAL A 33 1.316 3.559 -4.359 1.00 0.34 H new ATOM 0 HG22 VAL A 33 -0.246 2.920 -4.922 1.00 0.34 H new ATOM 0 HG23 VAL A 33 0.635 2.092 -3.616 1.00 0.34 H new ATOM 514 N THR A 34 1.929 -1.041 -7.236 1.00 0.33 N ATOM 515 CA THR A 34 2.338 -1.637 -8.555 1.00 0.35 C ATOM 516 C THR A 34 1.351 -2.721 -9.021 1.00 0.43 C ATOM 517 O THR A 34 1.302 -3.048 -10.192 1.00 0.55 O ATOM 518 CB THR A 34 3.739 -2.241 -8.328 1.00 0.35 C ATOM 519 OG1 THR A 34 3.621 -3.538 -7.756 1.00 0.42 O ATOM 520 CG2 THR A 34 4.556 -1.344 -7.393 1.00 0.33 C ATOM 0 H THR A 34 2.401 -1.427 -6.418 1.00 0.33 H new ATOM 0 HA THR A 34 2.344 -0.878 -9.337 1.00 0.35 H new ATOM 0 HB THR A 34 4.248 -2.314 -9.289 1.00 0.35 H new ATOM 0 HG1 THR A 34 4.514 -3.916 -7.616 1.00 0.42 H new ATOM 0 HG21 THR A 34 5.543 -1.781 -7.240 1.00 0.33 H new ATOM 0 HG22 THR A 34 4.662 -0.355 -7.838 1.00 0.33 H new ATOM 0 HG23 THR A 34 4.045 -1.257 -6.434 1.00 0.33 H new ATOM 528 N GLY A 35 0.576 -3.285 -8.128 1.00 0.48 N ATOM 529 CA GLY A 35 -0.392 -4.347 -8.538 1.00 0.59 C ATOM 530 C GLY A 35 -1.602 -3.717 -9.232 1.00 0.65 C ATOM 531 O GLY A 35 -1.995 -4.133 -10.306 1.00 0.86 O ATOM 0 H GLY A 35 0.572 -3.056 -7.134 1.00 0.48 H new ATOM 0 HA2 GLY A 35 0.095 -5.054 -9.210 1.00 0.59 H new ATOM 0 HA3 GLY A 35 -0.717 -4.911 -7.664 1.00 0.59 H new ATOM 535 N ASN A 36 -2.199 -2.721 -8.625 1.00 0.62 N ATOM 536 CA ASN A 36 -3.390 -2.063 -9.247 1.00 0.75 C ATOM 537 C ASN A 36 -2.954 -1.064 -10.327 1.00 0.71 C ATOM 538 O ASN A 36 -3.525 -1.018 -11.400 1.00 1.00 O ATOM 539 CB ASN A 36 -4.099 -1.343 -8.093 1.00 0.85 C ATOM 540 CG ASN A 36 -5.417 -2.057 -7.777 1.00 1.18 C ATOM 541 OD1 ASN A 36 -5.419 -3.191 -7.340 1.00 1.46 O ATOM 542 ND2 ASN A 36 -6.549 -1.435 -7.981 1.00 1.76 N ATOM 0 H ASN A 36 -1.913 -2.335 -7.725 1.00 0.62 H new ATOM 0 HA ASN A 36 -4.044 -2.783 -9.738 1.00 0.75 H new ATOM 0 HB2 ASN A 36 -3.459 -1.331 -7.211 1.00 0.85 H new ATOM 0 HB3 ASN A 36 -4.291 -0.304 -8.362 1.00 0.85 H new ATOM 0 HD21 ASN A 36 -7.432 -1.902 -7.773 1.00 1.76 H new ATOM 0 HD22 ASN A 36 -6.549 -0.483 -8.348 1.00 1.76 H new ATOM 549 N MET A 37 -1.948 -0.267 -10.055 1.00 0.53 N ATOM 550 CA MET A 37 -1.477 0.725 -11.071 1.00 0.50 C ATOM 551 C MET A 37 -0.323 0.140 -11.894 1.00 0.48 C ATOM 552 O MET A 37 0.535 -0.550 -11.374 1.00 0.56 O ATOM 553 CB MET A 37 -1.003 1.933 -10.259 1.00 0.52 C ATOM 554 CG MET A 37 -0.950 3.169 -11.159 1.00 0.51 C ATOM 555 SD MET A 37 -2.524 4.059 -11.054 1.00 0.80 S ATOM 556 CE MET A 37 -3.261 3.406 -12.573 1.00 1.00 C ATOM 0 H MET A 37 -1.434 -0.261 -9.174 1.00 0.53 H new ATOM 0 HA MET A 37 -2.262 0.993 -11.778 1.00 0.50 H new ATOM 0 HB2 MET A 37 -1.679 2.109 -9.422 1.00 0.52 H new ATOM 0 HB3 MET A 37 -0.018 1.736 -9.837 1.00 0.52 H new ATOM 0 HG2 MET A 37 -0.131 3.820 -10.853 1.00 0.51 H new ATOM 0 HG3 MET A 37 -0.755 2.874 -12.190 1.00 0.51 H new ATOM 0 HE1 MET A 37 -3.797 4.203 -13.089 1.00 1.00 H new ATOM 0 HE2 MET A 37 -2.475 3.018 -13.221 1.00 1.00 H new ATOM 0 HE3 MET A 37 -3.956 2.603 -12.325 1.00 1.00 H new ATOM 566 N ASP A 38 -0.297 0.414 -13.177 1.00 0.51 N ATOM 567 CA ASP A 38 0.797 -0.123 -14.045 1.00 0.53 C ATOM 568 C ASP A 38 1.076 0.827 -15.218 1.00 0.56 C ATOM 569 O ASP A 38 2.206 1.217 -15.446 1.00 0.55 O ATOM 570 CB ASP A 38 0.276 -1.466 -14.555 1.00 0.64 C ATOM 571 CG ASP A 38 0.889 -2.603 -13.734 1.00 1.17 C ATOM 572 OD1 ASP A 38 2.044 -2.922 -13.967 1.00 1.81 O ATOM 573 OD2 ASP A 38 0.192 -3.139 -12.887 1.00 1.48 O ATOM 0 H ASP A 38 -0.988 0.988 -13.660 1.00 0.51 H new ATOM 0 HA ASP A 38 1.735 -0.227 -13.500 1.00 0.53 H new ATOM 0 HB2 ASP A 38 -0.811 -1.497 -14.482 1.00 0.64 H new ATOM 0 HB3 ASP A 38 0.528 -1.588 -15.608 1.00 0.64 H new ATOM 578 N GLU A 39 0.056 1.201 -15.964 1.00 0.62 N ATOM 579 CA GLU A 39 0.261 2.130 -17.126 1.00 0.67 C ATOM 580 C GLU A 39 0.978 3.399 -16.656 1.00 0.60 C ATOM 581 O GLU A 39 2.098 3.669 -17.048 1.00 0.62 O ATOM 582 CB GLU A 39 -1.144 2.474 -17.630 1.00 0.76 C ATOM 583 CG GLU A 39 -1.711 1.296 -18.430 1.00 0.89 C ATOM 584 CD GLU A 39 -1.390 1.479 -19.915 1.00 1.11 C ATOM 585 OE1 GLU A 39 -2.168 2.130 -20.593 1.00 1.55 O ATOM 586 OE2 GLU A 39 -0.371 0.966 -20.348 1.00 1.34 O ATOM 0 H GLU A 39 -0.908 0.902 -15.817 1.00 0.62 H new ATOM 0 HA GLU A 39 0.870 1.678 -17.908 1.00 0.67 H new ATOM 0 HB2 GLU A 39 -1.797 2.701 -16.787 1.00 0.76 H new ATOM 0 HB3 GLU A 39 -1.108 3.366 -18.255 1.00 0.76 H new ATOM 0 HG2 GLU A 39 -1.285 0.360 -18.069 1.00 0.89 H new ATOM 0 HG3 GLU A 39 -2.790 1.232 -18.286 1.00 0.89 H new ATOM 593 N GLU A 40 0.347 4.164 -15.799 1.00 0.56 N ATOM 594 CA GLU A 40 0.998 5.403 -15.277 1.00 0.54 C ATOM 595 C GLU A 40 1.973 5.039 -14.146 1.00 0.45 C ATOM 596 O GLU A 40 2.829 5.822 -13.779 1.00 0.46 O ATOM 597 CB GLU A 40 -0.149 6.284 -14.756 1.00 0.61 C ATOM 598 CG GLU A 40 -0.724 5.698 -13.458 1.00 0.60 C ATOM 599 CD GLU A 40 -0.244 6.525 -12.260 1.00 0.69 C ATOM 600 OE1 GLU A 40 -0.794 7.592 -12.043 1.00 0.93 O ATOM 601 OE2 GLU A 40 0.664 6.075 -11.580 1.00 0.71 O ATOM 0 H GLU A 40 -0.590 3.983 -15.439 1.00 0.56 H new ATOM 0 HA GLU A 40 1.575 5.923 -16.042 1.00 0.54 H new ATOM 0 HB2 GLU A 40 0.213 7.296 -14.577 1.00 0.61 H new ATOM 0 HB3 GLU A 40 -0.933 6.355 -15.510 1.00 0.61 H new ATOM 0 HG2 GLU A 40 -1.813 5.698 -13.499 1.00 0.60 H new ATOM 0 HG3 GLU A 40 -0.409 4.661 -13.345 1.00 0.60 H new ATOM 608 N HIS A 41 1.846 3.849 -13.593 1.00 0.42 N ATOM 609 CA HIS A 41 2.756 3.420 -12.490 1.00 0.37 C ATOM 610 C HIS A 41 4.210 3.344 -12.980 1.00 0.35 C ATOM 611 O HIS A 41 5.128 3.560 -12.218 1.00 0.36 O ATOM 612 CB HIS A 41 2.257 2.032 -12.072 1.00 0.42 C ATOM 613 CG HIS A 41 3.173 1.472 -11.019 1.00 0.37 C ATOM 614 ND1 HIS A 41 3.304 2.058 -9.770 1.00 0.39 N ATOM 615 CD2 HIS A 41 4.027 0.400 -11.023 1.00 0.47 C ATOM 616 CE1 HIS A 41 4.208 1.342 -9.081 1.00 0.47 C ATOM 617 NE2 HIS A 41 4.681 0.320 -9.799 1.00 0.50 N ATOM 0 H HIS A 41 1.146 3.159 -13.864 1.00 0.42 H new ATOM 0 HA HIS A 41 2.744 4.126 -11.660 1.00 0.37 H new ATOM 0 HB2 HIS A 41 1.239 2.099 -11.687 1.00 0.42 H new ATOM 0 HB3 HIS A 41 2.228 1.368 -12.936 1.00 0.42 H new ATOM 0 HD2 HIS A 41 4.170 -0.279 -11.851 1.00 0.47 H new ATOM 0 HE1 HIS A 41 4.515 1.566 -8.070 1.00 0.47 H new ATOM 0 HE2 HIS A 41 5.374 -0.371 -9.511 1.00 0.50 H new ATOM 625 N ARG A 42 4.427 3.043 -14.240 1.00 0.40 N ATOM 626 CA ARG A 42 5.831 2.964 -14.761 1.00 0.42 C ATOM 627 C ARG A 42 6.538 4.309 -14.553 1.00 0.37 C ATOM 628 O ARG A 42 7.630 4.368 -14.019 1.00 0.43 O ATOM 629 CB ARG A 42 5.698 2.653 -16.254 1.00 0.50 C ATOM 630 CG ARG A 42 6.831 1.718 -16.687 1.00 0.90 C ATOM 631 CD ARG A 42 6.320 0.273 -16.725 1.00 1.32 C ATOM 632 NE ARG A 42 5.852 0.060 -18.126 1.00 1.40 N ATOM 633 CZ ARG A 42 4.579 -0.087 -18.377 1.00 1.98 C ATOM 634 NH1 ARG A 42 3.826 0.964 -18.576 1.00 2.33 N ATOM 635 NH2 ARG A 42 4.060 -1.285 -18.437 1.00 2.67 N ATOM 0 H ARG A 42 3.698 2.850 -14.926 1.00 0.40 H new ATOM 0 HA ARG A 42 6.419 2.204 -14.246 1.00 0.42 H new ATOM 0 HB2 ARG A 42 4.733 2.188 -16.454 1.00 0.50 H new ATOM 0 HB3 ARG A 42 5.733 3.576 -16.833 1.00 0.50 H new ATOM 0 HG2 ARG A 42 7.201 2.009 -17.670 1.00 0.90 H new ATOM 0 HG3 ARG A 42 7.668 1.800 -15.994 1.00 0.90 H new ATOM 0 HD2 ARG A 42 7.110 -0.431 -16.462 1.00 1.32 H new ATOM 0 HD3 ARG A 42 5.509 0.123 -16.012 1.00 1.32 H new ATOM 0 HE ARG A 42 6.528 0.029 -18.889 1.00 1.40 H new ATOM 0 HH11 ARG A 42 4.233 1.898 -18.535 1.00 2.33 H new ATOM 0 HH12 ARG A 42 2.832 0.849 -18.772 1.00 2.33 H new ATOM 0 HH21 ARG A 42 4.649 -2.104 -18.288 1.00 2.67 H new ATOM 0 HH22 ARG A 42 3.066 -1.401 -18.633 1.00 2.67 H new ATOM 649 N THR A 43 5.910 5.387 -14.953 1.00 0.34 N ATOM 650 CA THR A 43 6.523 6.737 -14.766 1.00 0.34 C ATOM 651 C THR A 43 6.525 7.091 -13.271 1.00 0.28 C ATOM 652 O THR A 43 7.506 7.587 -12.739 1.00 0.29 O ATOM 653 CB THR A 43 5.623 7.690 -15.573 1.00 0.43 C ATOM 654 OG1 THR A 43 6.111 7.775 -16.905 1.00 0.99 O ATOM 655 CG2 THR A 43 5.622 9.087 -14.946 1.00 0.78 C ATOM 0 H THR A 43 4.995 5.389 -15.403 1.00 0.34 H new ATOM 0 HA THR A 43 7.558 6.793 -15.103 1.00 0.34 H new ATOM 0 HB THR A 43 4.604 7.302 -15.569 1.00 0.43 H new ATOM 0 HG1 THR A 43 5.541 8.379 -17.424 1.00 0.99 H new ATOM 0 HG21 THR A 43 4.981 9.747 -15.530 1.00 0.78 H new ATOM 0 HG22 THR A 43 5.247 9.027 -13.924 1.00 0.78 H new ATOM 0 HG23 THR A 43 6.638 9.483 -14.937 1.00 0.78 H new ATOM 663 N TRP A 44 5.432 6.825 -12.590 1.00 0.27 N ATOM 664 CA TRP A 44 5.357 7.127 -11.130 1.00 0.25 C ATOM 665 C TRP A 44 6.442 6.350 -10.372 1.00 0.22 C ATOM 666 O TRP A 44 7.175 6.921 -9.589 1.00 0.27 O ATOM 667 CB TRP A 44 3.947 6.689 -10.700 1.00 0.29 C ATOM 668 CG TRP A 44 3.916 6.421 -9.225 1.00 0.29 C ATOM 669 CD1 TRP A 44 4.148 5.217 -8.662 1.00 0.34 C ATOM 670 CD2 TRP A 44 3.652 7.344 -8.128 1.00 0.28 C ATOM 671 NE1 TRP A 44 4.040 5.335 -7.289 1.00 0.36 N ATOM 672 CE2 TRP A 44 3.735 6.627 -6.910 1.00 0.32 C ATOM 673 CE3 TRP A 44 3.350 8.717 -8.068 1.00 0.30 C ATOM 674 CZ2 TRP A 44 3.526 7.249 -5.678 1.00 0.35 C ATOM 675 CZ3 TRP A 44 3.140 9.345 -6.829 1.00 0.35 C ATOM 676 CH2 TRP A 44 3.227 8.612 -5.638 1.00 0.36 C ATOM 0 H TRP A 44 4.589 6.411 -12.988 1.00 0.27 H new ATOM 0 HA TRP A 44 5.527 8.182 -10.913 1.00 0.25 H new ATOM 0 HB2 TRP A 44 3.224 7.465 -10.951 1.00 0.29 H new ATOM 0 HB3 TRP A 44 3.654 5.792 -11.246 1.00 0.29 H new ATOM 0 HD1 TRP A 44 4.380 4.308 -9.197 1.00 0.34 H new ATOM 0 HE1 TRP A 44 4.170 4.562 -6.636 1.00 0.36 H new ATOM 0 HE3 TRP A 44 3.279 9.291 -8.980 1.00 0.30 H new ATOM 0 HZ2 TRP A 44 3.595 6.680 -4.763 1.00 0.35 H new ATOM 0 HZ3 TRP A 44 2.910 10.400 -6.794 1.00 0.35 H new ATOM 0 HH2 TRP A 44 3.063 9.101 -4.689 1.00 0.36 H new ATOM 687 N PHE A 45 6.554 5.060 -10.593 1.00 0.23 N ATOM 688 CA PHE A 45 7.598 4.277 -9.866 1.00 0.23 C ATOM 689 C PHE A 45 9.002 4.671 -10.323 1.00 0.25 C ATOM 690 O PHE A 45 9.943 4.480 -9.602 1.00 0.30 O ATOM 691 CB PHE A 45 7.341 2.794 -10.156 1.00 0.26 C ATOM 692 CG PHE A 45 7.852 1.944 -8.996 1.00 0.25 C ATOM 693 CD1 PHE A 45 8.558 2.533 -7.928 1.00 0.26 C ATOM 694 CD2 PHE A 45 7.606 0.566 -8.982 1.00 0.29 C ATOM 695 CE1 PHE A 45 9.007 1.745 -6.863 1.00 0.28 C ATOM 696 CE2 PHE A 45 8.060 -0.220 -7.915 1.00 0.31 C ATOM 697 CZ PHE A 45 8.758 0.370 -6.855 1.00 0.30 C ATOM 0 H PHE A 45 5.974 4.523 -11.238 1.00 0.23 H new ATOM 0 HA PHE A 45 7.541 4.481 -8.797 1.00 0.23 H new ATOM 0 HB2 PHE A 45 6.275 2.622 -10.303 1.00 0.26 H new ATOM 0 HB3 PHE A 45 7.841 2.503 -11.080 1.00 0.26 H new ATOM 0 HD1 PHE A 45 8.753 3.595 -7.932 1.00 0.26 H new ATOM 0 HD2 PHE A 45 7.065 0.107 -9.796 1.00 0.29 H new ATOM 0 HE1 PHE A 45 9.547 2.200 -6.046 1.00 0.28 H new ATOM 0 HE2 PHE A 45 7.871 -1.283 -7.910 1.00 0.31 H new ATOM 0 HZ PHE A 45 9.104 -0.237 -6.031 1.00 0.30 H new ATOM 707 N CYS A 46 9.169 5.228 -11.497 1.00 0.27 N ATOM 708 CA CYS A 46 10.549 5.628 -11.920 1.00 0.32 C ATOM 709 C CYS A 46 11.131 6.576 -10.859 1.00 0.31 C ATOM 710 O CYS A 46 12.179 6.321 -10.278 1.00 0.35 O ATOM 711 CB CYS A 46 10.381 6.344 -13.266 1.00 0.36 C ATOM 712 SG CYS A 46 11.638 5.752 -14.425 1.00 0.89 S ATOM 0 H CYS A 46 8.427 5.421 -12.170 1.00 0.27 H new ATOM 0 HA CYS A 46 11.227 4.780 -12.019 1.00 0.32 H new ATOM 0 HB2 CYS A 46 9.385 6.158 -13.667 1.00 0.36 H new ATOM 0 HB3 CYS A 46 10.474 7.422 -13.131 1.00 0.36 H new ATOM 0 HG CYS A 46 11.495 6.357 -15.567 1.00 0.89 H new ATOM 718 N ALA A 47 10.430 7.651 -10.578 1.00 0.31 N ATOM 719 CA ALA A 47 10.902 8.615 -9.534 1.00 0.35 C ATOM 720 C ALA A 47 10.689 8.033 -8.125 1.00 0.31 C ATOM 721 O ALA A 47 11.373 8.402 -7.189 1.00 0.35 O ATOM 722 CB ALA A 47 10.045 9.867 -9.730 1.00 0.40 C ATOM 0 H ALA A 47 9.550 7.901 -11.028 1.00 0.31 H new ATOM 0 HA ALA A 47 11.967 8.829 -9.629 1.00 0.35 H new ATOM 0 HB1 ALA A 47 10.332 10.623 -8.999 1.00 0.40 H new ATOM 0 HB2 ALA A 47 10.198 10.259 -10.736 1.00 0.40 H new ATOM 0 HB3 ALA A 47 8.994 9.613 -9.595 1.00 0.40 H new ATOM 728 N ARG A 48 9.754 7.120 -7.969 1.00 0.27 N ATOM 729 CA ARG A 48 9.508 6.510 -6.620 1.00 0.26 C ATOM 730 C ARG A 48 10.401 5.273 -6.417 1.00 0.26 C ATOM 731 O ARG A 48 10.524 4.761 -5.322 1.00 0.30 O ATOM 732 CB ARG A 48 8.028 6.107 -6.615 1.00 0.28 C ATOM 733 CG ARG A 48 7.145 7.344 -6.819 1.00 0.32 C ATOM 734 CD ARG A 48 7.026 8.126 -5.506 1.00 0.52 C ATOM 735 NE ARG A 48 7.610 9.463 -5.803 1.00 0.70 N ATOM 736 CZ ARG A 48 6.827 10.475 -6.067 1.00 0.76 C ATOM 737 NH1 ARG A 48 6.174 11.065 -5.100 1.00 0.79 N ATOM 738 NH2 ARG A 48 6.701 10.897 -7.297 1.00 1.14 N ATOM 0 H ARG A 48 9.153 6.772 -8.716 1.00 0.27 H new ATOM 0 HA ARG A 48 9.741 7.206 -5.814 1.00 0.26 H new ATOM 0 HB2 ARG A 48 7.838 5.381 -7.405 1.00 0.28 H new ATOM 0 HB3 ARG A 48 7.778 5.624 -5.671 1.00 0.28 H new ATOM 0 HG2 ARG A 48 7.571 7.981 -7.594 1.00 0.32 H new ATOM 0 HG3 ARG A 48 6.156 7.042 -7.163 1.00 0.32 H new ATOM 0 HD2 ARG A 48 5.987 8.210 -5.189 1.00 0.52 H new ATOM 0 HD3 ARG A 48 7.566 7.629 -4.700 1.00 0.52 H new ATOM 0 HE ARG A 48 8.622 9.589 -5.800 1.00 0.70 H new ATOM 0 HH11 ARG A 48 6.276 10.735 -4.140 1.00 0.79 H new ATOM 0 HH12 ARG A 48 5.563 11.855 -5.305 1.00 0.79 H new ATOM 0 HH21 ARG A 48 7.213 10.437 -8.049 1.00 1.14 H new ATOM 0 HH22 ARG A 48 6.090 11.687 -7.505 1.00 1.14 H new ATOM 752 N TYR A 49 11.033 4.803 -7.465 1.00 0.26 N ATOM 753 CA TYR A 49 11.933 3.617 -7.352 1.00 0.30 C ATOM 754 C TYR A 49 13.178 4.046 -6.603 1.00 0.32 C ATOM 755 O TYR A 49 13.542 3.490 -5.584 1.00 0.35 O ATOM 756 CB TYR A 49 12.316 3.264 -8.792 1.00 0.32 C ATOM 757 CG TYR A 49 11.660 1.973 -9.228 1.00 0.34 C ATOM 758 CD1 TYR A 49 11.777 0.824 -8.437 1.00 0.36 C ATOM 759 CD2 TYR A 49 10.953 1.922 -10.436 1.00 0.37 C ATOM 760 CE1 TYR A 49 11.185 -0.375 -8.851 1.00 0.40 C ATOM 761 CE2 TYR A 49 10.358 0.724 -10.849 1.00 0.41 C ATOM 762 CZ TYR A 49 10.475 -0.425 -10.057 1.00 0.41 C ATOM 763 OH TYR A 49 9.891 -1.606 -10.467 1.00 0.48 O ATOM 0 H TYR A 49 10.961 5.196 -8.403 1.00 0.26 H new ATOM 0 HA TYR A 49 11.468 2.778 -6.835 1.00 0.30 H new ATOM 0 HB2 TYR A 49 12.016 4.072 -9.460 1.00 0.32 H new ATOM 0 HB3 TYR A 49 13.399 3.170 -8.871 1.00 0.32 H new ATOM 0 HD1 TYR A 49 12.324 0.863 -7.507 1.00 0.36 H new ATOM 0 HD2 TYR A 49 10.867 2.807 -11.049 1.00 0.37 H new ATOM 0 HE1 TYR A 49 11.276 -1.261 -8.240 1.00 0.40 H new ATOM 0 HE2 TYR A 49 9.809 0.686 -11.778 1.00 0.41 H new ATOM 0 HH TYR A 49 9.437 -1.466 -11.324 1.00 0.48 H new ATOM 773 N ALA A 50 13.820 5.056 -7.121 1.00 0.33 N ATOM 774 CA ALA A 50 15.048 5.593 -6.483 1.00 0.36 C ATOM 775 C ALA A 50 14.719 6.147 -5.099 1.00 0.34 C ATOM 776 O ALA A 50 15.420 5.895 -4.137 1.00 0.36 O ATOM 777 CB ALA A 50 15.466 6.715 -7.407 1.00 0.41 C ATOM 0 H ALA A 50 13.538 5.538 -7.974 1.00 0.33 H new ATOM 0 HA ALA A 50 15.824 4.840 -6.347 1.00 0.36 H new ATOM 0 HB1 ALA A 50 16.372 7.183 -7.024 1.00 0.41 H new ATOM 0 HB2 ALA A 50 15.658 6.314 -8.402 1.00 0.41 H new ATOM 0 HB3 ALA A 50 14.669 7.457 -7.462 1.00 0.41 H new ATOM 783 N TRP A 51 13.648 6.895 -4.999 1.00 0.32 N ATOM 784 CA TRP A 51 13.246 7.464 -3.683 1.00 0.32 C ATOM 785 C TRP A 51 13.085 6.328 -2.673 1.00 0.28 C ATOM 786 O TRP A 51 13.694 6.341 -1.626 1.00 0.35 O ATOM 787 CB TRP A 51 11.914 8.174 -3.952 1.00 0.34 C ATOM 788 CG TRP A 51 11.045 8.143 -2.725 1.00 0.32 C ATOM 789 CD1 TRP A 51 11.288 8.808 -1.570 1.00 0.36 C ATOM 790 CD2 TRP A 51 9.806 7.407 -2.518 1.00 0.29 C ATOM 791 NE1 TRP A 51 10.272 8.521 -0.670 1.00 0.35 N ATOM 792 CE2 TRP A 51 9.334 7.663 -1.210 1.00 0.29 C ATOM 793 CE3 TRP A 51 9.057 6.549 -3.334 1.00 0.33 C ATOM 794 CZ2 TRP A 51 8.150 7.085 -0.736 1.00 0.29 C ATOM 795 CZ3 TRP A 51 7.873 5.969 -2.863 1.00 0.36 C ATOM 796 CH2 TRP A 51 7.421 6.235 -1.568 1.00 0.32 C ATOM 0 H TRP A 51 13.035 7.135 -5.778 1.00 0.32 H new ATOM 0 HA TRP A 51 13.980 8.154 -3.268 1.00 0.32 H new ATOM 0 HB2 TRP A 51 12.099 9.207 -4.248 1.00 0.34 H new ATOM 0 HB3 TRP A 51 11.399 7.691 -4.782 1.00 0.34 H new ATOM 0 HD1 TRP A 51 12.132 9.454 -1.381 1.00 0.36 H new ATOM 0 HE1 TRP A 51 10.224 8.898 0.276 1.00 0.35 H new ATOM 0 HE3 TRP A 51 9.396 6.333 -4.336 1.00 0.33 H new ATOM 0 HZ2 TRP A 51 7.804 7.295 0.265 1.00 0.29 H new ATOM 0 HZ3 TRP A 51 7.305 5.312 -3.505 1.00 0.36 H new ATOM 0 HH2 TRP A 51 6.507 5.783 -1.211 1.00 0.32 H new ATOM 807 N TYR A 52 12.284 5.340 -2.992 1.00 0.25 N ATOM 808 CA TYR A 52 12.102 4.194 -2.053 1.00 0.24 C ATOM 809 C TYR A 52 13.442 3.488 -1.825 1.00 0.25 C ATOM 810 O TYR A 52 13.727 3.021 -0.743 1.00 0.28 O ATOM 811 CB TYR A 52 11.110 3.248 -2.739 1.00 0.27 C ATOM 812 CG TYR A 52 10.904 2.032 -1.865 1.00 0.27 C ATOM 813 CD1 TYR A 52 9.905 2.038 -0.887 1.00 0.32 C ATOM 814 CD2 TYR A 52 11.722 0.907 -2.024 1.00 0.40 C ATOM 815 CE1 TYR A 52 9.720 0.920 -0.066 1.00 0.36 C ATOM 816 CE2 TYR A 52 11.538 -0.213 -1.204 1.00 0.42 C ATOM 817 CZ TYR A 52 10.536 -0.207 -0.226 1.00 0.34 C ATOM 818 OH TYR A 52 10.353 -1.312 0.581 1.00 0.41 O ATOM 0 H TYR A 52 11.751 5.280 -3.860 1.00 0.25 H new ATOM 0 HA TYR A 52 11.735 4.520 -1.080 1.00 0.24 H new ATOM 0 HB2 TYR A 52 10.160 3.756 -2.907 1.00 0.27 H new ATOM 0 HB3 TYR A 52 11.489 2.949 -3.716 1.00 0.27 H new ATOM 0 HD1 TYR A 52 9.275 2.907 -0.765 1.00 0.32 H new ATOM 0 HD2 TYR A 52 12.495 0.903 -2.779 1.00 0.40 H new ATOM 0 HE1 TYR A 52 8.949 0.926 0.690 1.00 0.36 H new ATOM 0 HE2 TYR A 52 12.169 -1.081 -1.326 1.00 0.42 H new ATOM 0 HH TYR A 52 11.098 -1.382 1.214 1.00 0.41 H new ATOM 828 N CYS A 53 14.259 3.408 -2.842 1.00 0.27 N ATOM 829 CA CYS A 53 15.582 2.730 -2.705 1.00 0.31 C ATOM 830 C CYS A 53 16.466 3.440 -1.668 1.00 0.31 C ATOM 831 O CYS A 53 17.082 2.801 -0.835 1.00 0.34 O ATOM 832 CB CYS A 53 16.201 2.811 -4.104 1.00 0.37 C ATOM 833 SG CYS A 53 17.788 1.940 -4.119 1.00 0.50 S ATOM 0 H CYS A 53 14.065 3.786 -3.769 1.00 0.27 H new ATOM 0 HA CYS A 53 15.483 1.702 -2.355 1.00 0.31 H new ATOM 0 HB2 CYS A 53 15.526 2.370 -4.837 1.00 0.37 H new ATOM 0 HB3 CYS A 53 16.344 3.853 -4.389 1.00 0.37 H new ATOM 0 HG CYS A 53 18.310 2.009 -5.308 1.00 0.50 H new ATOM 839 N GLN A 54 16.543 4.751 -1.710 1.00 0.32 N ATOM 840 CA GLN A 54 17.407 5.479 -0.723 1.00 0.35 C ATOM 841 C GLN A 54 16.707 5.657 0.640 1.00 0.32 C ATOM 842 O GLN A 54 17.357 5.636 1.670 1.00 0.36 O ATOM 843 CB GLN A 54 17.729 6.836 -1.376 1.00 0.40 C ATOM 844 CG GLN A 54 16.457 7.677 -1.541 1.00 0.37 C ATOM 845 CD GLN A 54 16.548 8.937 -0.672 1.00 0.45 C ATOM 846 OE1 GLN A 54 17.019 8.851 0.546 1.00 0.62 O flip ATOM 847 NE2 GLN A 54 16.185 10.012 -1.105 1.00 0.47 N flip ATOM 0 H GLN A 54 16.050 5.344 -2.378 1.00 0.32 H new ATOM 0 HA GLN A 54 18.313 4.914 -0.504 1.00 0.35 H new ATOM 0 HB2 GLN A 54 18.451 7.377 -0.764 1.00 0.40 H new ATOM 0 HB3 GLN A 54 18.193 6.675 -2.349 1.00 0.40 H new ATOM 0 HG2 GLN A 54 16.327 7.955 -2.587 1.00 0.37 H new ATOM 0 HG3 GLN A 54 15.583 7.091 -1.256 1.00 0.37 H new ATOM 0 HE21 GLN A 54 15.818 10.082 -2.054 1.00 0.47 H new ATOM 0 HE22 GLN A 54 16.248 10.845 -0.520 1.00 0.47 H new ATOM 856 N GLN A 55 15.404 5.833 0.672 1.00 0.29 N ATOM 857 CA GLN A 55 14.713 6.011 1.996 1.00 0.28 C ATOM 858 C GLN A 55 14.627 4.678 2.753 1.00 0.26 C ATOM 859 O GLN A 55 14.791 4.643 3.957 1.00 0.30 O ATOM 860 CB GLN A 55 13.309 6.570 1.697 1.00 0.28 C ATOM 861 CG GLN A 55 12.563 5.671 0.710 1.00 0.29 C ATOM 862 CD GLN A 55 11.549 4.800 1.450 1.00 0.40 C ATOM 863 OE1 GLN A 55 11.775 4.395 2.574 1.00 0.50 O ATOM 864 NE2 GLN A 55 10.428 4.495 0.862 1.00 0.91 N ATOM 0 H GLN A 55 14.796 5.861 -0.147 1.00 0.29 H new ATOM 0 HA GLN A 55 15.271 6.696 2.634 1.00 0.28 H new ATOM 0 HB2 GLN A 55 12.740 6.650 2.623 1.00 0.28 H new ATOM 0 HB3 GLN A 55 13.394 7.576 1.286 1.00 0.28 H new ATOM 0 HG2 GLN A 55 12.053 6.282 -0.035 1.00 0.29 H new ATOM 0 HG3 GLN A 55 13.272 5.040 0.174 1.00 0.29 H new ATOM 0 HE21 GLN A 55 10.238 4.834 -0.081 1.00 0.91 H new ATOM 0 HE22 GLN A 55 9.740 3.917 1.344 1.00 0.91 H new ATOM 873 N MET A 56 14.389 3.580 2.067 1.00 0.26 N ATOM 874 CA MET A 56 14.316 2.261 2.776 1.00 0.27 C ATOM 875 C MET A 56 15.707 1.872 3.286 1.00 0.31 C ATOM 876 O MET A 56 15.841 1.236 4.313 1.00 0.39 O ATOM 877 CB MET A 56 13.826 1.249 1.749 1.00 0.36 C ATOM 878 CG MET A 56 12.399 0.832 2.105 1.00 0.42 C ATOM 879 SD MET A 56 12.413 -0.845 2.790 1.00 0.52 S ATOM 880 CE MET A 56 12.416 -0.379 4.539 1.00 0.72 C ATOM 0 H MET A 56 14.244 3.542 1.058 1.00 0.26 H new ATOM 0 HA MET A 56 13.646 2.302 3.635 1.00 0.27 H new ATOM 0 HB2 MET A 56 13.853 1.683 0.750 1.00 0.36 H new ATOM 0 HB3 MET A 56 14.481 0.378 1.736 1.00 0.36 H new ATOM 0 HG2 MET A 56 11.975 1.528 2.829 1.00 0.42 H new ATOM 0 HG3 MET A 56 11.766 0.869 1.218 1.00 0.42 H new ATOM 0 HE1 MET A 56 12.742 -1.227 5.141 1.00 0.72 H new ATOM 0 HE2 MET A 56 13.098 0.457 4.692 1.00 0.72 H new ATOM 0 HE3 MET A 56 11.410 -0.086 4.839 1.00 0.72 H new ATOM 890 N MET A 57 16.744 2.264 2.578 1.00 0.33 N ATOM 891 CA MET A 57 18.133 1.939 3.026 1.00 0.44 C ATOM 892 C MET A 57 18.402 2.594 4.387 1.00 0.47 C ATOM 893 O MET A 57 19.053 2.025 5.243 1.00 0.57 O ATOM 894 CB MET A 57 19.051 2.539 1.957 1.00 0.49 C ATOM 895 CG MET A 57 19.230 1.540 0.813 1.00 0.52 C ATOM 896 SD MET A 57 20.721 0.553 1.099 1.00 0.77 S ATOM 897 CE MET A 57 21.615 1.037 -0.399 1.00 1.57 C ATOM 0 H MET A 57 16.684 2.795 1.709 1.00 0.33 H new ATOM 0 HA MET A 57 18.293 0.867 3.140 1.00 0.44 H new ATOM 0 HB2 MET A 57 18.625 3.468 1.578 1.00 0.49 H new ATOM 0 HB3 MET A 57 20.019 2.786 2.392 1.00 0.49 H new ATOM 0 HG2 MET A 57 18.358 0.889 0.745 1.00 0.52 H new ATOM 0 HG3 MET A 57 19.308 2.069 -0.137 1.00 0.52 H new ATOM 0 HE1 MET A 57 22.550 0.480 -0.461 1.00 1.57 H new ATOM 0 HE2 MET A 57 21.004 0.818 -1.274 1.00 1.57 H new ATOM 0 HE3 MET A 57 21.831 2.105 -0.365 1.00 1.57 H new ATOM 907 N GLN A 58 17.889 3.786 4.590 1.00 0.44 N ATOM 908 CA GLN A 58 18.094 4.491 5.896 1.00 0.53 C ATOM 909 C GLN A 58 16.937 4.191 6.867 1.00 0.54 C ATOM 910 O GLN A 58 16.971 4.586 8.018 1.00 0.64 O ATOM 911 CB GLN A 58 18.123 5.982 5.544 1.00 0.58 C ATOM 912 CG GLN A 58 19.562 6.410 5.237 1.00 0.69 C ATOM 913 CD GLN A 58 19.682 6.796 3.759 1.00 0.95 C ATOM 914 OE1 GLN A 58 19.399 7.918 3.388 1.00 1.32 O ATOM 915 NE2 GLN A 58 20.090 5.906 2.893 1.00 1.49 N ATOM 0 H GLN A 58 17.336 4.301 3.905 1.00 0.44 H new ATOM 0 HA GLN A 58 19.009 4.167 6.392 1.00 0.53 H new ATOM 0 HB2 GLN A 58 17.484 6.175 4.682 1.00 0.58 H new ATOM 0 HB3 GLN A 58 17.727 6.569 6.373 1.00 0.58 H new ATOM 0 HG2 GLN A 58 19.843 7.254 5.867 1.00 0.69 H new ATOM 0 HG3 GLN A 58 20.250 5.597 5.468 1.00 0.69 H new ATOM 0 HE21 GLN A 58 20.328 4.964 3.203 1.00 1.49 H new ATOM 0 HE22 GLN A 58 20.171 6.154 1.907 1.00 1.49 H new ATOM 924 N ALA A 59 15.924 3.484 6.418 1.00 0.47 N ATOM 925 CA ALA A 59 14.777 3.145 7.309 1.00 0.52 C ATOM 926 C ALA A 59 14.917 1.695 7.770 1.00 0.55 C ATOM 927 O ALA A 59 14.990 1.420 8.953 1.00 0.66 O ATOM 928 CB ALA A 59 13.526 3.322 6.441 1.00 0.49 C ATOM 0 H ALA A 59 15.847 3.127 5.466 1.00 0.47 H new ATOM 0 HA ALA A 59 14.731 3.771 8.200 1.00 0.52 H new ATOM 0 HB1 ALA A 59 12.639 3.090 7.030 1.00 0.49 H new ATOM 0 HB2 ALA A 59 13.469 4.353 6.090 1.00 0.49 H new ATOM 0 HB3 ALA A 59 13.579 2.650 5.585 1.00 0.49 H new ATOM 934 N ARG A 60 14.975 0.769 6.833 1.00 0.49 N ATOM 935 CA ARG A 60 15.131 -0.677 7.184 1.00 0.60 C ATOM 936 C ARG A 60 14.159 -1.054 8.317 1.00 0.66 C ATOM 937 O ARG A 60 14.555 -1.489 9.383 1.00 0.85 O ATOM 938 CB ARG A 60 16.602 -0.802 7.608 1.00 0.71 C ATOM 939 CG ARG A 60 16.885 -2.210 8.152 1.00 0.90 C ATOM 940 CD ARG A 60 18.045 -2.845 7.376 1.00 1.06 C ATOM 941 NE ARG A 60 17.433 -3.391 6.128 1.00 1.28 N ATOM 942 CZ ARG A 60 17.996 -3.167 4.968 1.00 1.70 C ATOM 943 NH1 ARG A 60 18.934 -3.970 4.531 1.00 2.14 N ATOM 944 NH2 ARG A 60 17.620 -2.142 4.246 1.00 2.29 N ATOM 0 H ARG A 60 14.920 0.961 5.833 1.00 0.49 H new ATOM 0 HA ARG A 60 14.896 -1.354 6.362 1.00 0.60 H new ATOM 0 HB2 ARG A 60 17.251 -0.597 6.757 1.00 0.71 H new ATOM 0 HB3 ARG A 60 16.832 -0.058 8.370 1.00 0.71 H new ATOM 0 HG2 ARG A 60 17.131 -2.157 9.213 1.00 0.90 H new ATOM 0 HG3 ARG A 60 15.993 -2.830 8.062 1.00 0.90 H new ATOM 0 HD2 ARG A 60 18.815 -2.108 7.147 1.00 1.06 H new ATOM 0 HD3 ARG A 60 18.522 -3.634 7.958 1.00 1.06 H new ATOM 0 HE ARG A 60 16.575 -3.940 6.180 1.00 1.28 H new ATOM 0 HH11 ARG A 60 19.225 -4.769 5.095 1.00 2.14 H new ATOM 0 HH12 ARG A 60 19.374 -3.797 3.627 1.00 2.14 H new ATOM 0 HH21 ARG A 60 16.889 -1.518 4.588 1.00 2.29 H new ATOM 0 HH22 ARG A 60 18.058 -1.967 3.342 1.00 2.29 H new ATOM 958 N GLU A 61 12.884 -0.875 8.083 1.00 0.62 N ATOM 959 CA GLU A 61 11.866 -1.205 9.124 1.00 0.74 C ATOM 960 C GLU A 61 10.557 -1.636 8.457 1.00 0.71 C ATOM 961 O GLU A 61 10.127 -1.037 7.488 1.00 0.73 O ATOM 962 CB GLU A 61 11.666 0.094 9.909 1.00 0.85 C ATOM 963 CG GLU A 61 11.626 -0.211 11.410 1.00 1.18 C ATOM 964 CD GLU A 61 12.866 0.380 12.085 1.00 1.53 C ATOM 965 OE1 GLU A 61 12.816 1.543 12.455 1.00 1.92 O ATOM 966 OE2 GLU A 61 13.842 -0.338 12.222 1.00 2.03 O ATOM 0 H GLU A 61 12.503 -0.512 7.209 1.00 0.62 H new ATOM 0 HA GLU A 61 12.182 -2.025 9.769 1.00 0.74 H new ATOM 0 HB2 GLU A 61 12.476 0.790 9.691 1.00 0.85 H new ATOM 0 HB3 GLU A 61 10.739 0.577 9.601 1.00 0.85 H new ATOM 0 HG2 GLU A 61 10.723 0.209 11.853 1.00 1.18 H new ATOM 0 HG3 GLU A 61 11.589 -1.288 11.572 1.00 1.18 H new ATOM 973 N LEU A 62 9.930 -2.673 8.971 1.00 0.80 N ATOM 974 CA LEU A 62 8.640 -3.179 8.389 1.00 0.82 C ATOM 975 C LEU A 62 8.875 -3.803 7.002 1.00 0.64 C ATOM 976 O LEU A 62 8.765 -5.003 6.837 1.00 0.72 O ATOM 977 CB LEU A 62 7.710 -1.960 8.303 1.00 0.97 C ATOM 978 CG LEU A 62 6.252 -2.425 8.310 1.00 1.13 C ATOM 979 CD1 LEU A 62 5.424 -1.504 9.210 1.00 1.45 C ATOM 980 CD2 LEU A 62 5.696 -2.381 6.882 1.00 1.13 C ATOM 0 H LEU A 62 10.263 -3.197 9.780 1.00 0.80 H new ATOM 0 HA LEU A 62 8.201 -3.963 9.006 1.00 0.82 H new ATOM 0 HB2 LEU A 62 7.893 -1.291 9.144 1.00 0.97 H new ATOM 0 HB3 LEU A 62 7.918 -1.395 7.394 1.00 0.97 H new ATOM 0 HG LEU A 62 6.198 -3.445 8.690 1.00 1.13 H new ATOM 0 HD11 LEU A 62 4.386 -1.836 9.214 1.00 1.45 H new ATOM 0 HD12 LEU A 62 5.819 -1.536 10.225 1.00 1.45 H new ATOM 0 HD13 LEU A 62 5.477 -0.483 8.832 1.00 1.45 H new ATOM 0 HD21 LEU A 62 4.657 -2.712 6.886 1.00 1.13 H new ATOM 0 HD22 LEU A 62 5.750 -1.361 6.502 1.00 1.13 H new ATOM 0 HD23 LEU A 62 6.284 -3.039 6.242 1.00 1.13 H new ATOM 992 N GLU A 63 9.203 -3.006 6.011 1.00 0.56 N ATOM 993 CA GLU A 63 9.448 -3.563 4.643 1.00 0.56 C ATOM 994 C GLU A 63 10.890 -4.074 4.534 1.00 0.61 C ATOM 995 O GLU A 63 11.772 -3.617 5.239 1.00 0.75 O ATOM 996 CB GLU A 63 9.223 -2.392 3.684 1.00 0.64 C ATOM 997 CG GLU A 63 7.737 -2.027 3.656 1.00 0.72 C ATOM 998 CD GLU A 63 7.505 -0.901 2.645 1.00 0.74 C ATOM 999 OE1 GLU A 63 7.497 -1.189 1.460 1.00 0.80 O ATOM 1000 OE2 GLU A 63 7.338 0.228 3.074 1.00 0.95 O ATOM 0 H GLU A 63 9.311 -1.995 6.091 1.00 0.56 H new ATOM 0 HA GLU A 63 8.791 -4.403 4.418 1.00 0.56 H new ATOM 0 HB2 GLU A 63 9.813 -1.532 4.000 1.00 0.64 H new ATOM 0 HB3 GLU A 63 9.561 -2.659 2.683 1.00 0.64 H new ATOM 0 HG2 GLU A 63 7.143 -2.900 3.386 1.00 0.72 H new ATOM 0 HG3 GLU A 63 7.410 -1.713 4.647 1.00 0.72 H new ATOM 1007 N LEU A 64 11.135 -5.019 3.660 1.00 0.78 N ATOM 1008 CA LEU A 64 12.522 -5.557 3.511 1.00 0.91 C ATOM 1009 C LEU A 64 13.172 -5.047 2.221 1.00 0.87 C ATOM 1010 O LEU A 64 12.581 -5.079 1.157 1.00 0.96 O ATOM 1011 CB LEU A 64 12.368 -7.082 3.459 1.00 1.18 C ATOM 1012 CG LEU A 64 13.755 -7.737 3.535 1.00 1.46 C ATOM 1013 CD1 LEU A 64 13.650 -9.098 4.230 1.00 1.75 C ATOM 1014 CD2 LEU A 64 14.310 -7.928 2.119 1.00 1.61 C ATOM 0 H LEU A 64 10.438 -5.439 3.046 1.00 0.78 H new ATOM 0 HA LEU A 64 13.162 -5.237 4.334 1.00 0.91 H new ATOM 0 HB2 LEU A 64 11.746 -7.424 4.286 1.00 1.18 H new ATOM 0 HB3 LEU A 64 11.864 -7.377 2.538 1.00 1.18 H new ATOM 0 HG LEU A 64 14.424 -7.093 4.105 1.00 1.46 H new ATOM 0 HD11 LEU A 64 14.637 -9.558 4.281 1.00 1.75 H new ATOM 0 HD12 LEU A 64 13.261 -8.962 5.239 1.00 1.75 H new ATOM 0 HD13 LEU A 64 12.978 -9.744 3.665 1.00 1.75 H new ATOM 0 HD21 LEU A 64 15.294 -8.393 2.174 1.00 1.61 H new ATOM 0 HD22 LEU A 64 13.638 -8.568 1.548 1.00 1.61 H new ATOM 0 HD23 LEU A 64 14.393 -6.959 1.627 1.00 1.61 H new ATOM 1026 N GLU A 65 14.398 -4.598 2.317 1.00 0.92 N ATOM 1027 CA GLU A 65 15.129 -4.103 1.114 1.00 0.95 C ATOM 1028 C GLU A 65 16.527 -4.728 1.087 1.00 1.29 C ATOM 1029 O GLU A 65 17.144 -4.917 2.119 1.00 1.65 O ATOM 1030 CB GLU A 65 15.215 -2.583 1.283 1.00 0.74 C ATOM 1031 CG GLU A 65 14.723 -1.899 0.002 1.00 0.87 C ATOM 1032 CD GLU A 65 15.866 -1.097 -0.626 1.00 1.15 C ATOM 1033 OE1 GLU A 65 16.021 0.059 -0.264 1.00 1.29 O ATOM 1034 OE2 GLU A 65 16.565 -1.651 -1.459 1.00 1.51 O ATOM 0 H GLU A 65 14.928 -4.553 3.187 1.00 0.92 H new ATOM 0 HA GLU A 65 14.631 -4.365 0.180 1.00 0.95 H new ATOM 0 HB2 GLU A 65 14.611 -2.266 2.133 1.00 0.74 H new ATOM 0 HB3 GLU A 65 16.243 -2.287 1.495 1.00 0.74 H new ATOM 0 HG2 GLU A 65 14.359 -2.646 -0.704 1.00 0.87 H new ATOM 0 HG3 GLU A 65 13.885 -1.240 0.229 1.00 0.87 H new ATOM 1041 N HIS A 66 17.023 -5.067 -0.081 1.00 1.45 N ATOM 1042 CA HIS A 66 18.380 -5.699 -0.182 1.00 1.80 C ATOM 1043 C HIS A 66 18.417 -7.008 0.636 1.00 2.36 C ATOM 1044 O HIS A 66 17.497 -7.800 0.489 1.00 2.70 O ATOM 1045 CB HIS A 66 19.364 -4.654 0.379 1.00 1.70 C ATOM 1046 CG HIS A 66 19.791 -3.711 -0.714 1.00 2.06 C ATOM 1047 ND1 HIS A 66 20.096 -3.912 -2.038 1.00 2.82 N flip ATOM 1048 CD2 HIS A 66 19.951 -2.352 -0.492 1.00 2.38 C flip ATOM 1049 CE1 HIS A 66 20.435 -2.700 -2.630 1.00 3.46 C flip ATOM 1050 NE2 HIS A 66 20.332 -1.794 -1.655 1.00 3.17 N flip ATOM 1051 OXT HIS A 66 19.358 -7.200 1.391 1.00 2.68 O ATOM 0 H HIS A 66 16.545 -4.933 -0.972 1.00 1.45 H new ATOM 0 HA HIS A 66 18.638 -5.967 -1.207 1.00 1.80 H new ATOM 0 HB2 HIS A 66 18.893 -4.096 1.188 1.00 1.70 H new ATOM 0 HB3 HIS A 66 20.236 -5.153 0.801 1.00 1.70 H new ATOM 0 HD1 HIS A 66 20.077 -4.813 -2.515 1.00 2.82 H new ATOM 0 HD2 HIS A 66 19.798 -1.836 0.444 1.00 2.38 H new ATOM 0 HE1 HIS A 66 20.720 -2.529 -3.657 1.00 3.46 H new TER 1059 HIS A 66