USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 257 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 28 ASN : amide:sc= 0.303 K(o=0.3,f=-15!) USER MOD Set 1.2: A 30 ASN : amide:sc= 0 K(o=0.3,f=-0.55) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.18 USER MOD Single : A 8 GLN : amide:sc= -2.3 K(o=-2.3,f=-7.1!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN :FLIP amide:sc= -0.485 F(o=-1,f=-0.48) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.454 K(o=-0.45,f=-2.4) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.226 K(o=-0.23,f=-1.1) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.825 -15.001 2.535 1.00 0.00 N ATOM 2 CA GLY A 1 -1.407 -15.012 3.964 1.00 0.00 C ATOM 3 C GLY A 1 -1.513 -13.645 4.610 1.00 0.00 C ATOM 4 O GLY A 1 -2.228 -13.471 5.598 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.734 -15.959 2.139 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.815 -14.690 2.465 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.218 -14.347 2.001 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.026 -15.720 4.515 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.378 -15.365 4.036 1.00 0.00 H new ATOM 10 N SER A 2 -0.801 -12.672 4.052 1.00 0.00 N ATOM 11 CA SER A 2 -0.818 -11.313 4.580 1.00 0.00 C ATOM 12 C SER A 2 -0.581 -10.295 3.468 1.00 0.00 C ATOM 13 O SER A 2 0.395 -10.391 2.723 1.00 0.00 O ATOM 14 CB SER A 2 0.245 -11.152 5.668 1.00 0.00 C ATOM 15 OG SER A 2 0.479 -12.380 6.338 1.00 0.00 O ATOM 0 H SER A 2 -0.205 -12.799 3.234 1.00 0.00 H new ATOM 0 HA SER A 2 -1.802 -11.131 5.013 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.174 -10.794 5.224 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.076 -10.398 6.386 1.00 0.00 H new ATOM 0 HG SER A 2 1.163 -12.251 7.028 1.00 0.00 H new ATOM 21 N CYS A 3 -1.478 -9.321 3.363 1.00 0.00 N ATOM 22 CA CYS A 3 -1.365 -8.284 2.345 1.00 0.00 C ATOM 23 C CYS A 3 -2.028 -6.994 2.810 1.00 0.00 C ATOM 24 O CYS A 3 -2.751 -6.976 3.807 1.00 0.00 O ATOM 25 CB CYS A 3 -1.997 -8.753 1.031 1.00 0.00 C ATOM 26 SG CYS A 3 -3.763 -9.187 1.159 1.00 0.00 S ATOM 0 H CYS A 3 -2.292 -9.228 3.971 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.306 -8.089 2.178 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.882 -7.967 0.285 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.447 -9.621 0.667 1.00 0.00 H new ATOM 31 N VAL A 4 -1.778 -5.915 2.079 1.00 0.00 N ATOM 32 CA VAL A 4 -2.344 -4.617 2.403 1.00 0.00 C ATOM 33 C VAL A 4 -3.692 -4.430 1.700 1.00 0.00 C ATOM 34 O VAL A 4 -3.800 -4.667 0.503 1.00 0.00 O ATOM 35 CB VAL A 4 -1.380 -3.494 1.980 1.00 0.00 C ATOM 36 CG1 VAL A 4 -1.972 -2.123 2.265 1.00 0.00 C ATOM 37 CG2 VAL A 4 -0.043 -3.665 2.681 1.00 0.00 C ATOM 0 H VAL A 4 -1.182 -5.917 1.252 1.00 0.00 H new ATOM 0 HA VAL A 4 -2.497 -4.570 3.481 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.222 -3.564 0.904 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.268 -1.351 1.955 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.904 -2.007 1.712 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.170 -2.027 3.333 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.633 -2.866 2.376 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.190 -3.623 3.760 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.389 -4.629 2.411 1.00 0.00 H new ATOM 47 N PRO A 5 -4.743 -3.991 2.420 1.00 0.00 N ATOM 48 CA PRO A 5 -6.058 -3.783 1.811 1.00 0.00 C ATOM 49 C PRO A 5 -6.039 -2.642 0.799 1.00 0.00 C ATOM 50 O PRO A 5 -5.454 -1.580 1.045 1.00 0.00 O ATOM 51 CB PRO A 5 -6.972 -3.436 2.996 1.00 0.00 C ATOM 52 CG PRO A 5 -6.195 -3.781 4.223 1.00 0.00 C ATOM 53 CD PRO A 5 -4.745 -3.654 3.852 1.00 0.00 C ATOM 0 HA PRO A 5 -6.391 -4.661 1.258 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.240 -2.379 2.987 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.903 -4.001 2.951 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.447 -3.110 5.044 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -6.424 -4.793 4.557 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.369 -2.647 4.031 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -4.119 -4.335 4.428 1.00 0.00 H new ATOM 61 N VAL A 6 -6.693 -2.851 -0.339 1.00 0.00 N ATOM 62 CA VAL A 6 -6.752 -1.835 -1.371 1.00 0.00 C ATOM 63 C VAL A 6 -7.373 -0.567 -0.815 1.00 0.00 C ATOM 64 O VAL A 6 -8.185 -0.616 0.107 1.00 0.00 O ATOM 65 CB VAL A 6 -7.540 -2.329 -2.599 1.00 0.00 C ATOM 66 CG1 VAL A 6 -7.639 -1.248 -3.664 1.00 0.00 C ATOM 67 CG2 VAL A 6 -6.878 -3.571 -3.165 1.00 0.00 C ATOM 0 H VAL A 6 -7.187 -3.714 -0.565 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.734 -1.620 -1.696 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.554 -2.573 -2.282 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.201 -1.628 -4.517 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.149 -0.377 -3.252 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.638 -0.963 -3.987 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.438 -3.918 -4.034 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.856 -3.335 -3.462 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.864 -4.353 -2.406 1.00 0.00 H new ATOM 77 N ASP A 7 -6.949 0.566 -1.357 1.00 0.00 N ATOM 78 CA ASP A 7 -7.412 1.863 -0.909 1.00 0.00 C ATOM 79 C ASP A 7 -6.792 2.225 0.443 1.00 0.00 C ATOM 80 O ASP A 7 -7.133 3.254 1.026 1.00 0.00 O ATOM 81 CB ASP A 7 -8.939 1.907 -0.827 1.00 0.00 C ATOM 82 CG ASP A 7 -9.602 1.411 -2.097 1.00 0.00 C ATOM 83 OD1 ASP A 7 -9.429 2.060 -3.149 1.00 0.00 O ATOM 84 OD2 ASP A 7 -10.293 0.372 -2.038 1.00 0.00 O ATOM 0 H ASP A 7 -6.274 0.607 -2.120 1.00 0.00 H new ATOM 0 HA ASP A 7 -7.092 2.601 -1.644 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -9.272 1.300 0.014 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -9.260 2.930 -0.629 1.00 0.00 H new ATOM 89 N GLN A 8 -5.864 1.389 0.942 1.00 0.00 N ATOM 90 CA GLN A 8 -5.210 1.665 2.211 1.00 0.00 C ATOM 91 C GLN A 8 -3.723 1.931 1.995 1.00 0.00 C ATOM 92 O GLN A 8 -3.145 1.479 1.004 1.00 0.00 O ATOM 93 CB GLN A 8 -5.398 0.502 3.187 1.00 0.00 C ATOM 94 CG GLN A 8 -6.844 0.060 3.335 1.00 0.00 C ATOM 95 CD GLN A 8 -7.751 1.179 3.810 1.00 0.00 C ATOM 96 OE1 GLN A 8 -7.809 2.247 3.202 1.00 0.00 O ATOM 97 NE2 GLN A 8 -8.464 0.938 4.904 1.00 0.00 N ATOM 0 H GLN A 8 -5.560 0.530 0.484 1.00 0.00 H new ATOM 0 HA GLN A 8 -5.670 2.554 2.642 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.801 -0.345 2.849 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.014 0.793 4.165 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -7.206 -0.314 2.377 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.896 -0.769 4.041 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -8.385 0.037 5.376 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -9.091 1.653 5.272 1.00 0.00 H new ATOM 106 N PRO A 9 -3.077 2.680 2.907 1.00 0.00 N ATOM 107 CA PRO A 9 -1.656 3.005 2.783 1.00 0.00 C ATOM 108 C PRO A 9 -0.750 1.787 2.893 1.00 0.00 C ATOM 109 O PRO A 9 -0.986 0.886 3.698 1.00 0.00 O ATOM 110 CB PRO A 9 -1.390 3.966 3.940 1.00 0.00 C ATOM 111 CG PRO A 9 -2.490 3.723 4.916 1.00 0.00 C ATOM 112 CD PRO A 9 -3.679 3.279 4.113 1.00 0.00 C ATOM 0 HA PRO A 9 -1.439 3.427 1.802 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.416 3.778 4.391 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.389 5.001 3.599 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.205 2.961 5.641 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.717 4.629 5.478 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.285 2.557 4.660 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.330 4.117 3.863 1.00 0.00 H new ATOM 120 N CYS A 10 0.297 1.786 2.081 1.00 0.00 N ATOM 121 CA CYS A 10 1.267 0.701 2.073 1.00 0.00 C ATOM 122 C CYS A 10 2.687 1.250 2.144 1.00 0.00 C ATOM 123 O CYS A 10 2.894 2.460 2.235 1.00 0.00 O ATOM 124 CB CYS A 10 1.103 -0.154 0.816 1.00 0.00 C ATOM 125 SG CYS A 10 0.952 0.807 -0.724 1.00 0.00 S ATOM 0 H CYS A 10 0.497 2.531 1.414 1.00 0.00 H new ATOM 0 HA CYS A 10 1.087 0.079 2.950 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.959 -0.824 0.731 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.218 -0.780 0.929 1.00 0.00 H new ATOM 130 N SER A 11 3.660 0.351 2.100 1.00 0.00 N ATOM 131 CA SER A 11 5.064 0.736 2.157 1.00 0.00 C ATOM 132 C SER A 11 5.910 -0.160 1.257 1.00 0.00 C ATOM 133 O SER A 11 5.488 -1.252 0.879 1.00 0.00 O ATOM 134 CB SER A 11 5.578 0.663 3.596 1.00 0.00 C ATOM 135 OG SER A 11 6.568 1.650 3.835 1.00 0.00 O ATOM 0 H SER A 11 3.502 -0.654 2.025 1.00 0.00 H new ATOM 0 HA SER A 11 5.148 1.763 1.801 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.748 0.800 4.289 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.993 -0.327 3.788 1.00 0.00 H new ATOM 0 HG SER A 11 6.879 1.584 4.762 1.00 0.00 H new ATOM 141 N LEU A 12 7.105 0.311 0.918 1.00 0.00 N ATOM 142 CA LEU A 12 8.011 -0.450 0.060 1.00 0.00 C ATOM 143 C LEU A 12 8.722 -1.564 0.832 1.00 0.00 C ATOM 144 O LEU A 12 9.302 -2.466 0.228 1.00 0.00 O ATOM 145 CB LEU A 12 9.046 0.475 -0.592 1.00 0.00 C ATOM 146 CG LEU A 12 9.648 1.550 0.319 1.00 0.00 C ATOM 147 CD1 LEU A 12 10.180 0.934 1.604 1.00 0.00 C ATOM 148 CD2 LEU A 12 10.752 2.297 -0.409 1.00 0.00 C ATOM 0 H LEU A 12 7.470 1.214 1.222 1.00 0.00 H new ATOM 0 HA LEU A 12 7.404 -0.913 -0.718 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.857 -0.138 -0.984 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.579 0.968 -1.444 1.00 0.00 H new ATOM 0 HG LEU A 12 8.861 2.257 0.582 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.602 1.716 2.235 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.366 0.440 2.135 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.953 0.204 1.365 1.00 0.00 H new ATOM 0 HD21 LEU A 12 11.172 3.058 0.249 1.00 0.00 H new ATOM 0 HD22 LEU A 12 11.535 1.597 -0.699 1.00 0.00 H new ATOM 0 HD23 LEU A 12 10.343 2.773 -1.300 1.00 0.00 H new ATOM 160 N ASN A 13 8.680 -1.505 2.163 1.00 0.00 N ATOM 161 CA ASN A 13 9.325 -2.516 2.992 1.00 0.00 C ATOM 162 C ASN A 13 8.302 -3.425 3.678 1.00 0.00 C ATOM 163 O ASN A 13 8.658 -4.206 4.561 1.00 0.00 O ATOM 164 CB ASN A 13 10.213 -1.849 4.044 1.00 0.00 C ATOM 165 CG ASN A 13 11.573 -1.466 3.495 1.00 0.00 C ATOM 166 OD1 ASN A 13 11.964 -0.214 3.702 1.00 0.00 O flip ATOM 167 ND2 ASN A 13 12.265 -2.287 2.891 1.00 0.00 N flip ATOM 0 H ASN A 13 8.207 -0.769 2.687 1.00 0.00 H new ATOM 0 HA ASN A 13 9.938 -3.135 2.337 1.00 0.00 H new ATOM 0 HB2 ASN A 13 9.714 -0.958 4.424 1.00 0.00 H new ATOM 0 HB3 ASN A 13 10.343 -2.526 4.888 1.00 0.00 H new ATOM 0 HD21 ASN A 13 11.925 -3.239 2.755 1.00 0.00 H new ATOM 0 HD22 ASN A 13 13.178 -2.015 2.527 1.00 0.00 H new ATOM 174 N THR A 14 7.032 -3.327 3.278 1.00 0.00 N ATOM 175 CA THR A 14 5.985 -4.148 3.869 1.00 0.00 C ATOM 176 C THR A 14 5.454 -5.161 2.861 1.00 0.00 C ATOM 177 O THR A 14 5.962 -5.265 1.743 1.00 0.00 O ATOM 178 CB THR A 14 4.842 -3.266 4.375 1.00 0.00 C ATOM 179 OG1 THR A 14 4.245 -2.556 3.304 1.00 0.00 O ATOM 180 CG2 THR A 14 5.281 -2.253 5.409 1.00 0.00 C ATOM 0 H THR A 14 6.710 -2.689 2.550 1.00 0.00 H new ATOM 0 HA THR A 14 6.415 -4.692 4.710 1.00 0.00 H new ATOM 0 HB THR A 14 4.132 -3.951 4.839 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.515 -1.999 3.647 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.422 -1.661 5.725 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.701 -2.771 6.271 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.036 -1.596 4.977 1.00 0.00 H new ATOM 188 N GLN A 15 4.430 -5.904 3.263 1.00 0.00 N ATOM 189 CA GLN A 15 3.826 -6.910 2.400 1.00 0.00 C ATOM 190 C GLN A 15 3.072 -6.253 1.242 1.00 0.00 C ATOM 191 O GLN A 15 2.645 -5.103 1.349 1.00 0.00 O ATOM 192 CB GLN A 15 2.874 -7.788 3.212 1.00 0.00 C ATOM 193 CG GLN A 15 3.507 -8.377 4.462 1.00 0.00 C ATOM 194 CD GLN A 15 4.751 -9.188 4.158 1.00 0.00 C ATOM 195 OE1 GLN A 15 4.968 -9.613 3.024 1.00 0.00 O ATOM 196 NE2 GLN A 15 5.578 -9.406 5.174 1.00 0.00 N ATOM 0 H GLN A 15 4.000 -5.828 4.185 1.00 0.00 H new ATOM 0 HA GLN A 15 4.621 -7.529 1.984 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.004 -7.197 3.499 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.514 -8.600 2.580 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.762 -7.571 5.150 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.779 -9.011 4.969 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.359 -9.035 6.098 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.432 -9.945 5.030 1.00 0.00 H new ATOM 205 N PRO A 16 2.892 -6.972 0.113 1.00 0.00 N ATOM 206 CA PRO A 16 2.180 -6.435 -1.051 1.00 0.00 C ATOM 207 C PRO A 16 0.725 -6.114 -0.731 1.00 0.00 C ATOM 208 O PRO A 16 0.272 -6.313 0.395 1.00 0.00 O ATOM 209 CB PRO A 16 2.266 -7.561 -2.087 1.00 0.00 C ATOM 210 CG PRO A 16 2.540 -8.794 -1.297 1.00 0.00 C ATOM 211 CD PRO A 16 3.358 -8.354 -0.118 1.00 0.00 C ATOM 0 HA PRO A 16 2.615 -5.497 -1.396 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.337 -7.651 -2.649 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.059 -7.372 -2.810 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.612 -9.265 -0.974 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.080 -9.529 -1.894 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.186 -8.988 0.752 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.426 -8.389 -0.332 1.00 0.00 H new ATOM 219 N CYS A 17 -0.005 -5.616 -1.724 1.00 0.00 N ATOM 220 CA CYS A 17 -1.407 -5.269 -1.536 1.00 0.00 C ATOM 221 C CYS A 17 -2.307 -6.484 -1.736 1.00 0.00 C ATOM 222 O CYS A 17 -1.842 -7.573 -2.072 1.00 0.00 O ATOM 223 CB CYS A 17 -1.818 -4.150 -2.496 1.00 0.00 C ATOM 224 SG CYS A 17 -0.779 -2.656 -2.389 1.00 0.00 S ATOM 0 H CYS A 17 0.351 -5.444 -2.664 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.527 -4.918 -0.511 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.783 -4.531 -3.517 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.853 -3.875 -2.294 1.00 0.00 H new ATOM 229 N CYS A 18 -3.598 -6.279 -1.515 1.00 0.00 N ATOM 230 CA CYS A 18 -4.589 -7.338 -1.653 1.00 0.00 C ATOM 231 C CYS A 18 -5.378 -7.173 -2.947 1.00 0.00 C ATOM 232 O CYS A 18 -5.320 -6.128 -3.593 1.00 0.00 O ATOM 233 CB CYS A 18 -5.542 -7.320 -0.456 1.00 0.00 C ATOM 234 SG CYS A 18 -4.710 -7.391 1.164 1.00 0.00 S ATOM 0 H CYS A 18 -3.987 -5.378 -1.236 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.069 -8.295 -1.685 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.147 -6.415 -0.501 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.226 -8.165 -0.538 1.00 0.00 H new ATOM 239 N ASP A 19 -6.116 -8.212 -3.322 1.00 0.00 N ATOM 240 CA ASP A 19 -6.921 -8.184 -4.543 1.00 0.00 C ATOM 241 C ASP A 19 -6.066 -7.829 -5.756 1.00 0.00 C ATOM 242 O ASP A 19 -6.546 -7.213 -6.709 1.00 0.00 O ATOM 243 CB ASP A 19 -8.065 -7.178 -4.399 1.00 0.00 C ATOM 244 CG ASP A 19 -9.067 -7.591 -3.338 1.00 0.00 C ATOM 245 OD1 ASP A 19 -9.332 -8.805 -3.210 1.00 0.00 O ATOM 246 OD2 ASP A 19 -9.588 -6.700 -2.634 1.00 0.00 O ATOM 0 H ASP A 19 -6.175 -9.086 -2.799 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.336 -9.180 -4.696 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -7.656 -6.200 -4.147 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -8.576 -7.073 -5.356 1.00 0.00 H new ATOM 251 N ASP A 20 -4.796 -8.219 -5.711 1.00 0.00 N ATOM 252 CA ASP A 20 -3.865 -7.944 -6.801 1.00 0.00 C ATOM 253 C ASP A 20 -3.637 -6.444 -6.959 1.00 0.00 C ATOM 254 O ASP A 20 -3.493 -5.943 -8.074 1.00 0.00 O ATOM 255 CB ASP A 20 -4.380 -8.540 -8.114 1.00 0.00 C ATOM 256 CG ASP A 20 -4.855 -9.971 -7.955 1.00 0.00 C ATOM 257 OD1 ASP A 20 -5.968 -10.171 -7.424 1.00 0.00 O ATOM 258 OD2 ASP A 20 -4.116 -10.890 -8.362 1.00 0.00 O ATOM 0 H ASP A 20 -4.386 -8.729 -4.928 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.912 -8.413 -6.553 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.200 -7.928 -8.490 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.587 -8.505 -8.861 1.00 0.00 H new ATOM 263 N ALA A 21 -3.600 -5.735 -5.836 1.00 0.00 N ATOM 264 CA ALA A 21 -3.382 -4.292 -5.854 1.00 0.00 C ATOM 265 C ALA A 21 -1.899 -3.968 -5.980 1.00 0.00 C ATOM 266 O ALA A 21 -1.050 -4.859 -5.931 1.00 0.00 O ATOM 267 CB ALA A 21 -3.955 -3.648 -4.599 1.00 0.00 C ATOM 0 H ALA A 21 -3.718 -6.134 -4.905 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.898 -3.885 -6.723 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.783 -2.572 -4.631 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.026 -3.842 -4.547 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.467 -4.068 -3.719 1.00 0.00 H new ATOM 273 N THR A 22 -1.593 -2.686 -6.139 1.00 0.00 N ATOM 274 CA THR A 22 -0.215 -2.241 -6.270 1.00 0.00 C ATOM 275 C THR A 22 0.036 -1.005 -5.415 1.00 0.00 C ATOM 276 O THR A 22 -0.807 -0.110 -5.335 1.00 0.00 O ATOM 277 CB THR A 22 0.104 -1.936 -7.734 1.00 0.00 C ATOM 278 OG1 THR A 22 -0.128 -3.074 -8.546 1.00 0.00 O ATOM 279 CG2 THR A 22 1.534 -1.498 -7.955 1.00 0.00 C ATOM 0 H THR A 22 -2.284 -1.936 -6.180 1.00 0.00 H new ATOM 0 HA THR A 22 0.438 -3.042 -5.922 1.00 0.00 H new ATOM 0 HB THR A 22 -0.557 -1.114 -8.009 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.080 -2.858 -9.479 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.694 -1.298 -9.014 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.730 -0.592 -7.381 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.211 -2.288 -7.629 1.00 0.00 H new ATOM 287 N CYS A 23 1.204 -0.958 -4.783 1.00 0.00 N ATOM 288 CA CYS A 23 1.571 0.173 -3.942 1.00 0.00 C ATOM 289 C CYS A 23 2.018 1.338 -4.822 1.00 0.00 C ATOM 290 O CYS A 23 3.046 1.258 -5.494 1.00 0.00 O ATOM 291 CB CYS A 23 2.690 -0.236 -2.979 1.00 0.00 C ATOM 292 SG CYS A 23 2.829 0.815 -1.498 1.00 0.00 S ATOM 0 H CYS A 23 1.912 -1.690 -4.838 1.00 0.00 H new ATOM 0 HA CYS A 23 0.708 0.487 -3.354 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.523 -1.266 -2.664 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.639 -0.216 -3.514 1.00 0.00 H new ATOM 297 N THR A 24 1.227 2.409 -4.837 1.00 0.00 N ATOM 298 CA THR A 24 1.530 3.570 -5.663 1.00 0.00 C ATOM 299 C THR A 24 1.716 4.832 -4.826 1.00 0.00 C ATOM 300 O THR A 24 1.196 4.953 -3.717 1.00 0.00 O ATOM 301 CB THR A 24 0.408 3.781 -6.690 1.00 0.00 C ATOM 302 OG1 THR A 24 0.384 2.720 -7.627 1.00 0.00 O ATOM 303 CG2 THR A 24 0.527 5.077 -7.471 1.00 0.00 C ATOM 0 H THR A 24 0.373 2.494 -4.286 1.00 0.00 H new ATOM 0 HA THR A 24 2.471 3.377 -6.178 1.00 0.00 H new ATOM 0 HB THR A 24 -0.509 3.819 -6.102 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.338 2.870 -8.273 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.301 5.154 -8.176 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.497 5.921 -6.782 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.470 5.088 -8.017 1.00 0.00 H new ATOM 311 N GLN A 25 2.452 5.776 -5.400 1.00 0.00 N ATOM 312 CA GLN A 25 2.716 7.056 -4.770 1.00 0.00 C ATOM 313 C GLN A 25 1.484 7.956 -4.876 1.00 0.00 C ATOM 314 O GLN A 25 0.915 8.121 -5.955 1.00 0.00 O ATOM 315 CB GLN A 25 3.928 7.715 -5.443 1.00 0.00 C ATOM 316 CG GLN A 25 4.156 9.160 -5.038 1.00 0.00 C ATOM 317 CD GLN A 25 5.487 9.701 -5.523 1.00 0.00 C ATOM 318 OE1 GLN A 25 6.478 8.973 -5.592 1.00 0.00 O ATOM 319 NE2 GLN A 25 5.517 10.984 -5.862 1.00 0.00 N ATOM 0 H GLN A 25 2.882 5.671 -6.319 1.00 0.00 H new ATOM 0 HA GLN A 25 2.938 6.904 -3.714 1.00 0.00 H new ATOM 0 HB2 GLN A 25 4.821 7.137 -5.204 1.00 0.00 H new ATOM 0 HB3 GLN A 25 3.799 7.669 -6.524 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.351 9.776 -5.438 1.00 0.00 H new ATOM 0 HG3 GLN A 25 4.110 9.240 -3.952 1.00 0.00 H new ATOM 0 HE21 GLN A 25 4.672 11.551 -5.789 1.00 0.00 H new ATOM 0 HE22 GLN A 25 6.385 11.403 -6.195 1.00 0.00 H new ATOM 328 N GLU A 26 1.082 8.533 -3.752 1.00 0.00 N ATOM 329 CA GLU A 26 -0.078 9.414 -3.715 1.00 0.00 C ATOM 330 C GLU A 26 0.144 10.565 -2.742 1.00 0.00 C ATOM 331 O GLU A 26 1.211 10.685 -2.137 1.00 0.00 O ATOM 332 CB GLU A 26 -1.329 8.630 -3.318 1.00 0.00 C ATOM 333 CG GLU A 26 -1.605 7.433 -4.212 1.00 0.00 C ATOM 334 CD GLU A 26 -2.926 6.760 -3.896 1.00 0.00 C ATOM 335 OE1 GLU A 26 -3.832 7.446 -3.378 1.00 0.00 O ATOM 336 OE2 GLU A 26 -3.054 5.547 -4.165 1.00 0.00 O ATOM 0 H GLU A 26 1.543 8.407 -2.851 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.219 9.828 -4.713 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.222 8.287 -2.289 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.190 9.298 -3.343 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.606 7.755 -5.253 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.798 6.709 -4.103 1.00 0.00 H new ATOM 343 N ARG A 27 -0.870 11.411 -2.596 1.00 0.00 N ATOM 344 CA ARG A 27 -0.790 12.555 -1.698 1.00 0.00 C ATOM 345 C ARG A 27 -1.749 12.393 -0.524 1.00 0.00 C ATOM 346 O ARG A 27 -2.820 11.800 -0.662 1.00 0.00 O ATOM 347 CB ARG A 27 -1.111 13.843 -2.457 1.00 0.00 C ATOM 348 CG ARG A 27 -0.011 14.280 -3.409 1.00 0.00 C ATOM 349 CD ARG A 27 -0.141 15.750 -3.772 1.00 0.00 C ATOM 350 NE ARG A 27 -0.995 15.950 -4.942 1.00 0.00 N ATOM 351 CZ ARG A 27 -1.032 17.075 -5.657 1.00 0.00 C ATOM 352 NH1 ARG A 27 -0.268 18.112 -5.328 1.00 0.00 N ATOM 353 NH2 ARG A 27 -1.839 17.165 -6.705 1.00 0.00 N ATOM 0 H ARG A 27 -1.758 11.325 -3.090 1.00 0.00 H new ATOM 0 HA ARG A 27 0.226 12.611 -1.308 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.033 13.702 -3.021 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.296 14.641 -1.738 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.961 14.102 -2.950 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.051 13.675 -4.315 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.553 16.298 -2.924 1.00 0.00 H new ATOM 0 HD3 ARG A 27 0.848 16.164 -3.969 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.600 15.181 -5.229 1.00 0.00 H new ATOM 0 HH11 ARG A 27 0.354 18.052 -4.522 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -0.304 18.968 -5.882 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -2.430 16.375 -6.963 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -1.869 18.025 -7.253 1.00 0.00 H new ATOM 367 N ASN A 28 -1.360 12.924 0.631 1.00 0.00 N ATOM 368 CA ASN A 28 -2.187 12.838 1.828 1.00 0.00 C ATOM 369 C ASN A 28 -2.839 14.182 2.137 1.00 0.00 C ATOM 370 O ASN A 28 -2.739 15.127 1.352 1.00 0.00 O ATOM 371 CB ASN A 28 -1.347 12.370 3.020 1.00 0.00 C ATOM 372 CG ASN A 28 -0.258 13.358 3.388 1.00 0.00 C ATOM 373 OD1 ASN A 28 0.007 14.308 2.652 1.00 0.00 O ATOM 374 ND2 ASN A 28 0.381 13.138 4.531 1.00 0.00 N ATOM 0 H ASN A 28 -0.477 13.418 0.763 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.977 12.110 1.645 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.998 12.215 3.880 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.894 11.407 2.785 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.124 13.769 4.829 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.128 12.338 5.111 1.00 0.00 H new ATOM 381 N GLU A 29 -3.505 14.263 3.283 1.00 0.00 N ATOM 382 CA GLU A 29 -4.174 15.492 3.695 1.00 0.00 C ATOM 383 C GLU A 29 -3.160 16.598 3.977 1.00 0.00 C ATOM 384 O GLU A 29 -3.451 17.780 3.793 1.00 0.00 O ATOM 385 CB GLU A 29 -5.028 15.241 4.938 1.00 0.00 C ATOM 386 CG GLU A 29 -6.423 14.727 4.623 1.00 0.00 C ATOM 387 CD GLU A 29 -7.417 15.023 5.729 1.00 0.00 C ATOM 388 OE1 GLU A 29 -7.276 14.440 6.824 1.00 0.00 O ATOM 389 OE2 GLU A 29 -8.334 15.839 5.500 1.00 0.00 O ATOM 0 H GLU A 29 -3.596 13.492 3.944 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.819 15.815 2.878 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -4.520 14.520 5.578 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -5.111 16.168 5.505 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.772 15.180 3.695 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.381 13.651 4.456 1.00 0.00 H new ATOM 396 N ASN A 30 -1.972 16.207 4.426 1.00 0.00 N ATOM 397 CA ASN A 30 -0.918 17.168 4.734 1.00 0.00 C ATOM 398 C ASN A 30 -0.267 17.698 3.459 1.00 0.00 C ATOM 399 O ASN A 30 0.216 18.829 3.423 1.00 0.00 O ATOM 400 CB ASN A 30 0.139 16.526 5.633 1.00 0.00 C ATOM 401 CG ASN A 30 -0.433 16.054 6.956 1.00 0.00 C ATOM 402 OD1 ASN A 30 -0.526 14.855 7.212 1.00 0.00 O ATOM 403 ND2 ASN A 30 -0.822 17.001 7.803 1.00 0.00 N ATOM 0 H ASN A 30 -1.715 15.233 4.585 1.00 0.00 H new ATOM 0 HA ASN A 30 -1.372 18.008 5.260 1.00 0.00 H new ATOM 0 HB2 ASN A 30 0.589 15.680 5.113 1.00 0.00 H new ATOM 0 HB3 ASN A 30 0.936 17.245 5.821 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -1.217 16.745 8.708 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -0.726 17.984 7.548 1.00 0.00 H new ATOM 410 N GLY A 31 -0.257 16.874 2.415 1.00 0.00 N ATOM 411 CA GLY A 31 0.339 17.283 1.155 1.00 0.00 C ATOM 412 C GLY A 31 1.676 16.612 0.873 1.00 0.00 C ATOM 413 O GLY A 31 2.316 16.905 -0.137 1.00 0.00 O ATOM 0 H GLY A 31 -0.650 15.933 2.419 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.352 17.055 0.344 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.478 18.364 1.161 1.00 0.00 H new ATOM 417 N HIS A 32 2.105 15.711 1.757 1.00 0.00 N ATOM 418 CA HIS A 32 3.370 15.009 1.576 1.00 0.00 C ATOM 419 C HIS A 32 3.168 13.733 0.766 1.00 0.00 C ATOM 420 O HIS A 32 2.063 13.194 0.708 1.00 0.00 O ATOM 421 CB HIS A 32 3.991 14.673 2.933 1.00 0.00 C ATOM 422 CG HIS A 32 5.485 14.581 2.900 1.00 0.00 C ATOM 423 ND1 HIS A 32 6.170 13.395 3.059 1.00 0.00 N ATOM 424 CD2 HIS A 32 6.428 15.537 2.724 1.00 0.00 C ATOM 425 CE1 HIS A 32 7.469 13.625 2.983 1.00 0.00 C ATOM 426 NE2 HIS A 32 7.652 14.917 2.779 1.00 0.00 N ATOM 0 H HIS A 32 1.595 15.453 2.602 1.00 0.00 H new ATOM 0 HA HIS A 32 4.047 15.665 1.029 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.698 15.434 3.656 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.584 13.725 3.285 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.250 16.591 2.569 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.248 12.883 3.072 1.00 0.00 H new ATOM 0 HE2 HIS A 32 8.556 15.379 2.679 1.00 0.00 H new ATOM 435 N THR A 33 4.239 13.257 0.140 1.00 0.00 N ATOM 436 CA THR A 33 4.168 12.045 -0.668 1.00 0.00 C ATOM 437 C THR A 33 3.915 10.821 0.204 1.00 0.00 C ATOM 438 O THR A 33 4.550 10.641 1.243 1.00 0.00 O ATOM 439 CB THR A 33 5.460 11.855 -1.464 1.00 0.00 C ATOM 440 OG1 THR A 33 5.735 12.998 -2.254 1.00 0.00 O ATOM 441 CG2 THR A 33 5.417 10.656 -2.387 1.00 0.00 C ATOM 0 H THR A 33 5.162 13.689 0.176 1.00 0.00 H new ATOM 0 HA THR A 33 3.335 12.155 -1.362 1.00 0.00 H new ATOM 0 HB THR A 33 6.241 11.695 -0.720 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.566 12.858 -2.754 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.363 10.576 -2.923 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.254 9.751 -1.801 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.603 10.776 -3.102 1.00 0.00 H new ATOM 449 N VAL A 34 2.985 9.981 -0.232 1.00 0.00 N ATOM 450 CA VAL A 34 2.642 8.768 0.498 1.00 0.00 C ATOM 451 C VAL A 34 2.488 7.590 -0.453 1.00 0.00 C ATOM 452 O VAL A 34 2.548 7.751 -1.671 1.00 0.00 O ATOM 453 CB VAL A 34 1.338 8.941 1.299 1.00 0.00 C ATOM 454 CG1 VAL A 34 1.563 9.855 2.495 1.00 0.00 C ATOM 455 CG2 VAL A 34 0.231 9.483 0.408 1.00 0.00 C ATOM 0 H VAL A 34 2.453 10.119 -1.091 1.00 0.00 H new ATOM 0 HA VAL A 34 3.459 8.572 1.193 1.00 0.00 H new ATOM 0 HB VAL A 34 1.029 7.963 1.670 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.631 9.965 3.049 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.323 9.422 3.146 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.897 10.833 2.148 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.682 9.598 0.992 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.529 10.451 0.005 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.052 8.788 -0.413 1.00 0.00 H new ATOM 465 N TYR A 35 2.294 6.406 0.109 1.00 0.00 N ATOM 466 CA TYR A 35 2.132 5.197 -0.690 1.00 0.00 C ATOM 467 C TYR A 35 0.832 4.484 -0.330 1.00 0.00 C ATOM 468 O TYR A 35 0.593 4.165 0.835 1.00 0.00 O ATOM 469 CB TYR A 35 3.322 4.260 -0.480 1.00 0.00 C ATOM 470 CG TYR A 35 4.661 4.918 -0.724 1.00 0.00 C ATOM 471 CD1 TYR A 35 4.965 5.483 -1.956 1.00 0.00 C ATOM 472 CD2 TYR A 35 5.622 4.973 0.277 1.00 0.00 C ATOM 473 CE1 TYR A 35 6.188 6.084 -2.184 1.00 0.00 C ATOM 474 CE2 TYR A 35 6.848 5.573 0.057 1.00 0.00 C ATOM 475 CZ TYR A 35 7.127 6.126 -1.174 1.00 0.00 C ATOM 476 OH TYR A 35 8.346 6.723 -1.397 1.00 0.00 O ATOM 0 H TYR A 35 2.245 6.255 1.117 1.00 0.00 H new ATOM 0 HA TYR A 35 2.089 5.483 -1.741 1.00 0.00 H new ATOM 0 HB2 TYR A 35 3.296 3.876 0.540 1.00 0.00 H new ATOM 0 HB3 TYR A 35 3.221 3.403 -1.146 1.00 0.00 H new ATOM 0 HD1 TYR A 35 4.233 5.452 -2.749 1.00 0.00 H new ATOM 0 HD2 TYR A 35 5.408 4.540 1.243 1.00 0.00 H new ATOM 0 HE1 TYR A 35 6.408 6.519 -3.148 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.584 5.608 0.847 1.00 0.00 H new ATOM 0 HH TYR A 35 8.891 6.668 -0.584 1.00 0.00 H new ATOM 486 N TYR A 36 -0.010 4.245 -1.332 1.00 0.00 N ATOM 487 CA TYR A 36 -1.289 3.578 -1.107 1.00 0.00 C ATOM 488 C TYR A 36 -1.464 2.374 -2.025 1.00 0.00 C ATOM 489 O TYR A 36 -0.715 2.192 -2.984 1.00 0.00 O ATOM 490 CB TYR A 36 -2.442 4.564 -1.313 1.00 0.00 C ATOM 491 CG TYR A 36 -2.888 5.247 -0.040 1.00 0.00 C ATOM 492 CD1 TYR A 36 -2.012 6.044 0.687 1.00 0.00 C ATOM 493 CD2 TYR A 36 -4.184 5.096 0.435 1.00 0.00 C ATOM 494 CE1 TYR A 36 -2.416 6.670 1.850 1.00 0.00 C ATOM 495 CE2 TYR A 36 -4.596 5.719 1.597 1.00 0.00 C ATOM 496 CZ TYR A 36 -3.708 6.505 2.301 1.00 0.00 C ATOM 497 OH TYR A 36 -4.114 7.127 3.460 1.00 0.00 O ATOM 0 H TYR A 36 0.169 4.502 -2.303 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.298 3.219 -0.078 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -2.137 5.322 -2.034 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -3.290 4.034 -1.747 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.999 6.176 0.337 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.882 4.481 -0.114 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -1.723 7.286 2.403 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.608 5.591 1.952 1.00 0.00 H new ATOM 0 HH TYR A 36 -5.053 6.909 3.637 1.00 0.00 H new ATOM 507 N CYS A 37 -2.459 1.551 -1.711 1.00 0.00 N ATOM 508 CA CYS A 37 -2.745 0.350 -2.495 1.00 0.00 C ATOM 509 C CYS A 37 -3.915 0.585 -3.443 1.00 0.00 C ATOM 510 O CYS A 37 -4.946 1.129 -3.052 1.00 0.00 O ATOM 511 CB CYS A 37 -3.061 -0.826 -1.567 1.00 0.00 C ATOM 512 SG CYS A 37 -1.586 -1.612 -0.846 1.00 0.00 S ATOM 0 H CYS A 37 -3.084 1.692 -0.917 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.860 0.114 -3.086 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.706 -0.477 -0.760 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.624 -1.575 -2.124 1.00 0.00 H new ATOM 517 N ARG A 38 -3.741 0.170 -4.694 1.00 0.00 N ATOM 518 CA ARG A 38 -4.775 0.334 -5.705 1.00 0.00 C ATOM 519 C ARG A 38 -5.021 -0.975 -6.444 1.00 0.00 C ATOM 520 O ARG A 38 -4.092 -1.588 -6.971 1.00 0.00 O ATOM 521 CB ARG A 38 -4.379 1.426 -6.698 1.00 0.00 C ATOM 522 CG ARG A 38 -4.182 2.789 -6.055 1.00 0.00 C ATOM 523 CD ARG A 38 -5.513 3.435 -5.709 1.00 0.00 C ATOM 524 NE ARG A 38 -5.474 4.887 -5.876 1.00 0.00 N ATOM 525 CZ ARG A 38 -6.475 5.705 -5.545 1.00 0.00 C ATOM 526 NH1 ARG A 38 -7.600 5.223 -5.027 1.00 0.00 N ATOM 527 NH2 ARG A 38 -6.350 7.011 -5.734 1.00 0.00 N ATOM 0 H ARG A 38 -2.891 -0.283 -5.030 1.00 0.00 H new ATOM 0 HA ARG A 38 -5.697 0.628 -5.203 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -3.456 1.133 -7.199 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -5.148 1.503 -7.466 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -3.581 2.684 -5.152 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.627 3.437 -6.734 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -6.295 3.017 -6.343 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -5.776 3.195 -4.679 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.629 5.300 -6.270 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -7.704 4.219 -4.879 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -8.359 5.857 -4.777 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.490 7.389 -6.132 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.114 7.638 -5.482 1.00 0.00 H new ATOM 541 N ALA A 39 -6.277 -1.398 -6.478 1.00 0.00 N ATOM 542 CA ALA A 39 -6.649 -2.636 -7.152 1.00 0.00 C ATOM 543 C ALA A 39 -6.489 -2.508 -8.662 1.00 0.00 C ATOM 544 O ALA A 39 -6.347 -3.554 -9.332 1.00 0.00 O ATOM 545 CB ALA A 39 -8.078 -3.019 -6.800 1.00 0.00 C ATOM 546 OXT ALA A 39 -6.509 -1.365 -9.164 1.00 0.00 O ATOM 0 H ALA A 39 -7.057 -0.902 -6.047 1.00 0.00 H new ATOM 0 HA ALA A 39 -5.979 -3.424 -6.808 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.343 -3.945 -7.310 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.162 -3.161 -5.723 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.755 -2.225 -7.115 1.00 0.00 H new TER 552 ALA A 39