USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 299 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 13 CYS SG : rot -138:sc= -10.5! USER MOD Set 1.2: A 16 CYS SG : rot 149:sc= -7.67! USER MOD Set 1.3: A 20 CYS SG : rot -149:sc= -6.98! USER MOD Set 1.4: A 43 CYS SG : rot 158:sc= -7.92! USER MOD Set 2.1: A 34 ASN : amide:sc= 0.996 K(o=2.6,f=0.4) USER MOD Set 2.2: A 37 TYR OH : rot 132:sc= 1.61 USER MOD Set 3.1: A 10 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 11 ASN : amide:sc= -0.177 K(o=-0.18,f=-1.5!) USER MOD Set 4.1: A 8 CYS SG : rot 174:sc= -6.79! USER MOD Set 4.2: A 41 CYS SG : rot -94:sc= -6.11! USER MOD Single : A 7 THR OG1 : rot -18:sc= 0.888 USER MOD Single : A 9 THR OG1 : rot -15:sc= 0.815! USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.31 K(o=-0.31,f=-0.81) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 SER OG : rot -179:sc= -1.45 USER MOD Single : A 38 HIS : no HE2:sc= -1.26 K(o=-1.3,f=-2.6!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HE2:sc= -1.08 X(o=-1.1,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 54 N ALA A 5 6.030 3.070 -1.963 1.00 0.00 N ATOM 55 CA ALA A 5 5.973 3.208 -3.449 1.00 0.00 C ATOM 56 C ALA A 5 6.168 1.842 -4.125 1.00 0.00 C ATOM 57 O ALA A 5 5.372 1.451 -4.956 1.00 0.00 O ATOM 58 CB ALA A 5 7.117 4.158 -3.810 1.00 0.00 C ATOM 0 HA ALA A 5 5.009 3.589 -3.786 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.138 4.308 -4.889 1.00 0.00 H new ATOM 0 HB2 ALA A 5 6.965 5.116 -3.313 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.064 3.727 -3.485 1.00 0.00 H new ATOM 64 N PRO A 6 7.219 1.155 -3.748 1.00 0.00 N ATOM 65 CA PRO A 6 7.502 -0.179 -4.334 1.00 0.00 C ATOM 66 C PRO A 6 6.614 -1.256 -3.700 1.00 0.00 C ATOM 67 O PRO A 6 7.072 -2.343 -3.407 1.00 0.00 O ATOM 68 CB PRO A 6 8.966 -0.420 -3.984 1.00 0.00 C ATOM 69 CG PRO A 6 9.226 0.411 -2.765 1.00 0.00 C ATOM 70 CD PRO A 6 8.233 1.547 -2.762 1.00 0.00 C ATOM 0 HA PRO A 6 7.305 -0.218 -5.405 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.154 -1.475 -3.787 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.620 -0.127 -4.806 1.00 0.00 H new ATOM 0 HG2 PRO A 6 9.121 -0.191 -1.862 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.246 0.795 -2.775 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.793 1.686 -1.775 1.00 0.00 H new ATOM 0 HD3 PRO A 6 8.708 2.489 -3.035 1.00 0.00 H new ATOM 78 N THR A 7 5.350 -0.969 -3.493 1.00 0.00 N ATOM 79 CA THR A 7 4.432 -1.978 -2.882 1.00 0.00 C ATOM 80 C THR A 7 5.093 -2.633 -1.670 1.00 0.00 C ATOM 81 O THR A 7 6.105 -2.172 -1.179 1.00 0.00 O ATOM 82 CB THR A 7 4.185 -3.019 -3.978 1.00 0.00 C ATOM 83 OG1 THR A 7 5.288 -3.916 -4.046 1.00 0.00 O ATOM 84 CG2 THR A 7 3.999 -2.322 -5.326 1.00 0.00 C ATOM 0 H THR A 7 4.915 -0.075 -3.723 1.00 0.00 H new ATOM 0 HA THR A 7 3.504 -1.524 -2.535 1.00 0.00 H new ATOM 0 HB THR A 7 3.281 -3.580 -3.741 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.065 -3.513 -3.606 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.824 -3.069 -6.101 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.144 -1.648 -5.272 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.896 -1.752 -5.568 1.00 0.00 H new ATOM 92 N CYS A 8 4.545 -3.714 -1.201 1.00 0.00 N ATOM 93 CA CYS A 8 5.161 -4.407 -0.047 1.00 0.00 C ATOM 94 C CYS A 8 5.964 -5.607 -0.555 1.00 0.00 C ATOM 95 O CYS A 8 6.354 -6.471 0.201 1.00 0.00 O ATOM 96 CB CYS A 8 3.994 -4.857 0.829 1.00 0.00 C ATOM 97 SG CYS A 8 3.098 -3.405 1.430 1.00 0.00 S ATOM 0 H CYS A 8 3.697 -4.146 -1.568 1.00 0.00 H new ATOM 0 HA CYS A 8 5.845 -3.770 0.514 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.324 -5.501 0.259 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.362 -5.445 1.670 1.00 0.00 H new ATOM 0 HG CYS A 8 2.035 -3.787 2.073 1.00 0.00 H new ATOM 102 N THR A 9 6.182 -5.662 -1.847 1.00 0.00 N ATOM 103 CA THR A 9 6.933 -6.794 -2.466 1.00 0.00 C ATOM 104 C THR A 9 6.112 -8.062 -2.298 1.00 0.00 C ATOM 105 O THR A 9 5.769 -8.437 -1.203 1.00 0.00 O ATOM 106 CB THR A 9 8.288 -6.885 -1.742 1.00 0.00 C ATOM 107 OG1 THR A 9 8.140 -7.595 -0.521 1.00 0.00 O ATOM 108 CG2 THR A 9 8.824 -5.474 -1.464 1.00 0.00 C ATOM 0 H THR A 9 5.864 -4.955 -2.509 1.00 0.00 H new ATOM 0 HA THR A 9 7.107 -6.649 -3.532 1.00 0.00 H new ATOM 0 HB THR A 9 8.996 -7.418 -2.377 1.00 0.00 H new ATOM 0 HG1 THR A 9 7.189 -7.654 -0.290 1.00 0.00 H new ATOM 0 HG21 THR A 9 9.783 -5.544 -0.951 1.00 0.00 H new ATOM 0 HG22 THR A 9 8.954 -4.942 -2.406 1.00 0.00 H new ATOM 0 HG23 THR A 9 8.116 -4.933 -0.837 1.00 0.00 H new ATOM 116 N TYR A 10 5.758 -8.691 -3.388 1.00 0.00 N ATOM 117 CA TYR A 10 4.905 -9.921 -3.338 1.00 0.00 C ATOM 118 C TYR A 10 5.205 -10.804 -2.112 1.00 0.00 C ATOM 119 O TYR A 10 4.330 -11.476 -1.609 1.00 0.00 O ATOM 120 CB TYR A 10 5.205 -10.661 -4.652 1.00 0.00 C ATOM 121 CG TYR A 10 6.257 -11.726 -4.434 1.00 0.00 C ATOM 122 CD1 TYR A 10 7.590 -11.360 -4.216 1.00 0.00 C ATOM 123 CD2 TYR A 10 5.895 -13.078 -4.447 1.00 0.00 C ATOM 124 CE1 TYR A 10 8.562 -12.346 -4.012 1.00 0.00 C ATOM 125 CE2 TYR A 10 6.866 -14.064 -4.242 1.00 0.00 C ATOM 126 CZ TYR A 10 8.200 -13.699 -4.025 1.00 0.00 C ATOM 127 OH TYR A 10 9.158 -14.672 -3.823 1.00 0.00 O ATOM 0 H TYR A 10 6.028 -8.401 -4.328 1.00 0.00 H new ATOM 0 HA TYR A 10 3.850 -9.665 -3.237 1.00 0.00 H new ATOM 0 HB2 TYR A 10 4.292 -11.117 -5.036 1.00 0.00 H new ATOM 0 HB3 TYR A 10 5.548 -9.952 -5.405 1.00 0.00 H new ATOM 0 HD1 TYR A 10 7.869 -10.317 -4.205 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.866 -13.360 -4.615 1.00 0.00 H new ATOM 0 HE1 TYR A 10 9.591 -12.064 -3.845 1.00 0.00 H new ATOM 0 HE2 TYR A 10 6.586 -15.107 -4.251 1.00 0.00 H new ATOM 0 HH TYR A 10 8.739 -15.557 -3.862 1.00 0.00 H new ATOM 137 N ASN A 11 6.413 -10.799 -1.612 1.00 0.00 N ATOM 138 CA ASN A 11 6.710 -11.635 -0.415 1.00 0.00 C ATOM 139 C ASN A 11 5.795 -11.200 0.723 1.00 0.00 C ATOM 140 O ASN A 11 5.522 -11.953 1.639 1.00 0.00 O ATOM 141 CB ASN A 11 8.176 -11.365 -0.075 1.00 0.00 C ATOM 142 CG ASN A 11 9.043 -12.501 -0.619 1.00 0.00 C ATOM 143 OD1 ASN A 11 8.637 -13.647 -0.614 1.00 0.00 O ATOM 144 ND2 ASN A 11 10.229 -12.232 -1.092 1.00 0.00 N ATOM 0 H ASN A 11 7.197 -10.259 -1.977 1.00 0.00 H new ATOM 0 HA ASN A 11 6.545 -12.699 -0.587 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.491 -10.415 -0.506 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.301 -11.283 1.005 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.815 -12.983 -1.457 1.00 0.00 H new ATOM 0 HD22 ASN A 11 10.570 -11.271 -1.097 1.00 0.00 H new ATOM 151 N GLU A 12 5.301 -9.992 0.657 1.00 0.00 N ATOM 152 CA GLU A 12 4.380 -9.505 1.714 1.00 0.00 C ATOM 153 C GLU A 12 3.243 -10.518 1.891 1.00 0.00 C ATOM 154 O GLU A 12 2.734 -10.722 2.975 1.00 0.00 O ATOM 155 CB GLU A 12 3.843 -8.150 1.218 1.00 0.00 C ATOM 156 CG GLU A 12 3.366 -8.254 -0.241 1.00 0.00 C ATOM 157 CD GLU A 12 1.836 -8.293 -0.280 1.00 0.00 C ATOM 158 OE1 GLU A 12 1.255 -8.870 0.625 1.00 0.00 O ATOM 159 OE2 GLU A 12 1.273 -7.746 -1.213 1.00 0.00 O ATOM 0 H GLU A 12 5.499 -9.323 -0.087 1.00 0.00 H new ATOM 0 HA GLU A 12 4.874 -9.391 2.679 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.018 -7.826 1.853 1.00 0.00 H new ATOM 0 HB3 GLU A 12 4.623 -7.393 1.297 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.733 -7.403 -0.816 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.775 -9.152 -0.705 1.00 0.00 H new ATOM 166 N CYS A 13 2.860 -11.163 0.820 1.00 0.00 N ATOM 167 CA CYS A 13 1.776 -12.181 0.891 1.00 0.00 C ATOM 168 C CYS A 13 2.375 -13.586 1.062 1.00 0.00 C ATOM 169 O CYS A 13 1.768 -14.573 0.697 1.00 0.00 O ATOM 170 CB CYS A 13 1.054 -12.058 -0.457 1.00 0.00 C ATOM 171 SG CYS A 13 1.933 -13.001 -1.734 1.00 0.00 S ATOM 0 H CYS A 13 3.258 -11.025 -0.109 1.00 0.00 H new ATOM 0 HA CYS A 13 1.105 -12.025 1.736 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.032 -12.425 -0.364 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.991 -11.010 -0.749 1.00 0.00 H new ATOM 0 HG CYS A 13 1.974 -12.309 -2.833 1.00 0.00 H new ATOM 176 N ARG A 14 3.570 -13.676 1.596 1.00 0.00 N ATOM 177 CA ARG A 14 4.226 -15.011 1.775 1.00 0.00 C ATOM 178 C ARG A 14 3.226 -16.058 2.282 1.00 0.00 C ATOM 179 O ARG A 14 2.873 -16.086 3.445 1.00 0.00 O ATOM 180 CB ARG A 14 5.329 -14.773 2.811 1.00 0.00 C ATOM 181 CG ARG A 14 6.144 -16.055 3.002 1.00 0.00 C ATOM 182 CD ARG A 14 5.797 -16.689 4.352 1.00 0.00 C ATOM 183 NE ARG A 14 6.592 -15.923 5.352 1.00 0.00 N ATOM 184 CZ ARG A 14 6.993 -16.505 6.449 1.00 0.00 C ATOM 185 NH1 ARG A 14 8.135 -17.138 6.473 1.00 0.00 N ATOM 186 NH2 ARG A 14 6.255 -16.453 7.523 1.00 0.00 N ATOM 0 H ARG A 14 4.121 -12.880 1.917 1.00 0.00 H new ATOM 0 HA ARG A 14 4.618 -15.397 0.834 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.980 -13.962 2.483 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.890 -14.465 3.760 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.932 -16.756 2.195 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.210 -15.830 2.958 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.729 -16.618 4.559 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.056 -17.748 4.369 1.00 0.00 H new ATOM 0 HE ARG A 14 6.823 -14.945 5.179 1.00 0.00 H new ATOM 0 HH11 ARG A 14 8.714 -17.178 5.634 1.00 0.00 H new ATOM 0 HH12 ARG A 14 8.448 -17.593 7.331 1.00 0.00 H new ATOM 0 HH21 ARG A 14 5.364 -15.957 7.506 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.569 -16.908 8.380 1.00 0.00 H new ATOM 200 N GLY A 15 2.767 -16.914 1.407 1.00 0.00 N ATOM 201 CA GLY A 15 1.788 -17.962 1.815 1.00 0.00 C ATOM 202 C GLY A 15 0.958 -18.381 0.599 1.00 0.00 C ATOM 203 O GLY A 15 1.093 -19.476 0.090 1.00 0.00 O ATOM 0 H GLY A 15 3.030 -16.931 0.422 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.312 -18.825 2.227 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.136 -17.580 2.601 1.00 0.00 H new ATOM 207 N CYS A 16 0.100 -17.514 0.131 1.00 0.00 N ATOM 208 CA CYS A 16 -0.745 -17.849 -1.052 1.00 0.00 C ATOM 209 C CYS A 16 0.130 -18.085 -2.289 1.00 0.00 C ATOM 210 O CYS A 16 1.343 -18.042 -2.218 1.00 0.00 O ATOM 211 CB CYS A 16 -1.644 -16.625 -1.249 1.00 0.00 C ATOM 212 SG CYS A 16 -0.629 -15.140 -1.475 1.00 0.00 S ATOM 0 H CYS A 16 -0.053 -16.583 0.520 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.322 -18.762 -0.903 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.287 -16.772 -2.117 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.298 -16.501 -0.386 1.00 0.00 H new ATOM 0 HG CYS A 16 -1.256 -14.299 -2.243 1.00 0.00 H new ATOM 217 N ARG A 17 -0.476 -18.337 -3.422 1.00 0.00 N ATOM 218 CA ARG A 17 0.323 -18.581 -4.663 1.00 0.00 C ATOM 219 C ARG A 17 -0.297 -17.839 -5.850 1.00 0.00 C ATOM 220 O ARG A 17 -0.843 -18.441 -6.753 1.00 0.00 O ATOM 221 CB ARG A 17 0.259 -20.095 -4.899 1.00 0.00 C ATOM 222 CG ARG A 17 0.533 -20.839 -3.590 1.00 0.00 C ATOM 223 CD ARG A 17 1.246 -22.159 -3.890 1.00 0.00 C ATOM 224 NE ARG A 17 0.277 -22.942 -4.706 1.00 0.00 N ATOM 225 CZ ARG A 17 0.680 -23.558 -5.784 1.00 0.00 C ATOM 226 NH1 ARG A 17 1.626 -24.454 -5.710 1.00 0.00 N ATOM 227 NH2 ARG A 17 0.137 -23.277 -6.937 1.00 0.00 N ATOM 0 H ARG A 17 -1.488 -18.384 -3.542 1.00 0.00 H new ATOM 0 HA ARG A 17 1.348 -18.226 -4.559 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.722 -20.370 -5.285 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.991 -20.386 -5.653 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.147 -20.224 -2.932 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.403 -21.031 -3.066 1.00 0.00 H new ATOM 0 HD2 ARG A 17 2.175 -21.991 -4.434 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.505 -22.686 -2.971 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.701 -22.997 -4.423 1.00 0.00 H new ATOM 0 HH11 ARG A 17 2.051 -24.674 -4.809 1.00 0.00 H new ATOM 0 HH12 ARG A 17 1.940 -24.935 -6.553 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -0.602 -22.576 -6.995 1.00 0.00 H new ATOM 0 HH22 ARG A 17 0.452 -23.758 -7.780 1.00 0.00 H new ATOM 241 N TYR A 18 -0.221 -16.535 -5.854 1.00 0.00 N ATOM 242 CA TYR A 18 -0.809 -15.756 -6.984 1.00 0.00 C ATOM 243 C TYR A 18 -0.052 -14.443 -7.173 1.00 0.00 C ATOM 244 O TYR A 18 1.084 -14.301 -6.764 1.00 0.00 O ATOM 245 CB TYR A 18 -2.253 -15.474 -6.566 1.00 0.00 C ATOM 246 CG TYR A 18 -2.992 -16.776 -6.382 1.00 0.00 C ATOM 247 CD1 TYR A 18 -3.362 -17.530 -7.501 1.00 0.00 C ATOM 248 CD2 TYR A 18 -3.312 -17.226 -5.097 1.00 0.00 C ATOM 249 CE1 TYR A 18 -4.052 -18.734 -7.337 1.00 0.00 C ATOM 250 CE2 TYR A 18 -4.004 -18.430 -4.932 1.00 0.00 C ATOM 251 CZ TYR A 18 -4.374 -19.185 -6.051 1.00 0.00 C ATOM 252 OH TYR A 18 -5.058 -20.372 -5.888 1.00 0.00 O ATOM 0 H TYR A 18 0.222 -15.976 -5.125 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.752 -16.300 -7.927 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.268 -14.902 -5.638 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.749 -14.867 -7.323 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -3.114 -17.181 -8.493 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.025 -16.644 -4.233 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.337 -19.316 -8.201 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.253 -18.778 -3.940 1.00 0.00 H new ATOM 0 HH TYR A 18 -5.200 -20.539 -4.933 1.00 0.00 H new ATOM 262 N LYS A 19 -0.682 -13.480 -7.783 1.00 0.00 N ATOM 263 CA LYS A 19 -0.022 -12.163 -7.999 1.00 0.00 C ATOM 264 C LYS A 19 -0.211 -11.303 -6.749 1.00 0.00 C ATOM 265 O LYS A 19 -1.251 -11.335 -6.121 1.00 0.00 O ATOM 266 CB LYS A 19 -0.742 -11.546 -9.204 1.00 0.00 C ATOM 267 CG LYS A 19 -0.805 -12.563 -10.352 1.00 0.00 C ATOM 268 CD LYS A 19 0.436 -12.418 -11.238 1.00 0.00 C ATOM 269 CE LYS A 19 1.125 -13.778 -11.386 1.00 0.00 C ATOM 270 NZ LYS A 19 0.651 -14.311 -12.693 1.00 0.00 N ATOM 0 H LYS A 19 -1.633 -13.549 -8.144 1.00 0.00 H new ATOM 0 HA LYS A 19 1.049 -12.246 -8.182 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.750 -11.242 -8.920 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.218 -10.648 -9.531 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.862 -13.575 -9.951 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.707 -12.403 -10.943 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.152 -12.034 -12.218 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.125 -11.696 -10.800 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.210 -13.674 -11.372 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.859 -14.446 -10.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.081 -15.242 -12.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.384 -14.406 -12.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.925 -13.658 -13.454 1.00 0.00 H new ATOM 284 N CYS A 20 0.787 -10.554 -6.363 1.00 0.00 N ATOM 285 CA CYS A 20 0.646 -9.723 -5.131 1.00 0.00 C ATOM 286 C CYS A 20 1.158 -8.302 -5.362 1.00 0.00 C ATOM 287 O CYS A 20 2.086 -8.075 -6.114 1.00 0.00 O ATOM 288 CB CYS A 20 1.499 -10.439 -4.086 1.00 0.00 C ATOM 289 SG CYS A 20 0.907 -12.138 -3.892 1.00 0.00 S ATOM 0 H CYS A 20 1.685 -10.481 -6.841 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.395 -9.622 -4.823 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.545 -10.439 -4.392 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.446 -9.912 -3.133 1.00 0.00 H new ATOM 0 HG CYS A 20 1.105 -12.529 -2.668 1.00 0.00 H new ATOM 294 N ARG A 21 0.556 -7.345 -4.709 1.00 0.00 N ATOM 295 CA ARG A 21 0.992 -5.930 -4.867 1.00 0.00 C ATOM 296 C ARG A 21 0.371 -5.085 -3.762 1.00 0.00 C ATOM 297 O ARG A 21 -0.441 -5.556 -2.992 1.00 0.00 O ATOM 298 CB ARG A 21 0.471 -5.497 -6.233 1.00 0.00 C ATOM 299 CG ARG A 21 1.520 -4.626 -6.927 1.00 0.00 C ATOM 300 CD ARG A 21 1.256 -4.606 -8.434 1.00 0.00 C ATOM 301 NE ARG A 21 2.203 -5.606 -9.003 1.00 0.00 N ATOM 302 CZ ARG A 21 2.779 -5.381 -10.152 1.00 0.00 C ATOM 303 NH1 ARG A 21 3.536 -4.331 -10.310 1.00 0.00 N ATOM 304 NH2 ARG A 21 2.597 -6.208 -11.145 1.00 0.00 N ATOM 0 H ARG A 21 -0.225 -7.485 -4.068 1.00 0.00 H new ATOM 0 HA ARG A 21 2.074 -5.814 -4.800 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.248 -6.372 -6.843 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.460 -4.942 -6.120 1.00 0.00 H new ATOM 0 HG2 ARG A 21 1.487 -3.612 -6.528 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.519 -5.014 -6.728 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.222 -4.869 -8.657 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.430 -3.615 -8.852 1.00 0.00 H new ATOM 0 HE ARG A 21 2.401 -6.467 -8.494 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.679 -3.684 -9.535 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.985 -4.157 -11.209 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.005 -7.029 -11.023 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.047 -6.033 -12.044 1.00 0.00 H new ATOM 318 N ALA A 22 0.743 -3.843 -3.676 1.00 0.00 N ATOM 319 CA ALA A 22 0.168 -2.973 -2.616 1.00 0.00 C ATOM 320 C ALA A 22 -0.372 -1.685 -3.240 1.00 0.00 C ATOM 321 O ALA A 22 0.257 -1.088 -4.092 1.00 0.00 O ATOM 322 CB ALA A 22 1.335 -2.687 -1.673 1.00 0.00 C ATOM 0 H ALA A 22 1.419 -3.392 -4.292 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.666 -3.437 -2.090 1.00 0.00 H new ATOM 0 HB1 ALA A 22 0.996 -2.048 -0.858 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.712 -3.625 -1.266 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.131 -2.184 -2.222 1.00 0.00 H new ATOM 328 N GLU A 23 -1.537 -1.260 -2.833 1.00 0.00 N ATOM 329 CA GLU A 23 -2.120 -0.017 -3.418 1.00 0.00 C ATOM 330 C GLU A 23 -3.002 0.698 -2.391 1.00 0.00 C ATOM 331 O GLU A 23 -3.329 0.155 -1.353 1.00 0.00 O ATOM 332 CB GLU A 23 -2.959 -0.497 -4.606 1.00 0.00 C ATOM 333 CG GLU A 23 -4.005 -1.509 -4.127 1.00 0.00 C ATOM 334 CD GLU A 23 -5.315 -1.287 -4.886 1.00 0.00 C ATOM 335 OE1 GLU A 23 -5.261 -1.172 -6.099 1.00 0.00 O ATOM 336 OE2 GLU A 23 -6.349 -1.235 -4.242 1.00 0.00 O ATOM 0 H GLU A 23 -2.109 -1.717 -2.123 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.351 0.695 -3.719 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.451 0.351 -5.082 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.315 -0.954 -5.357 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.645 -2.525 -4.291 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -4.170 -1.398 -3.055 1.00 0.00 H new ATOM 343 N GLN A 24 -3.386 1.913 -2.674 1.00 0.00 N ATOM 344 CA GLN A 24 -4.244 2.669 -1.722 1.00 0.00 C ATOM 345 C GLN A 24 -5.653 2.076 -1.688 1.00 0.00 C ATOM 346 O GLN A 24 -6.393 2.154 -2.649 1.00 0.00 O ATOM 347 CB GLN A 24 -4.277 4.099 -2.262 1.00 0.00 C ATOM 348 CG GLN A 24 -5.062 4.991 -1.299 1.00 0.00 C ATOM 349 CD GLN A 24 -4.928 6.451 -1.733 1.00 0.00 C ATOM 350 OE1 GLN A 24 -4.730 7.325 -0.912 1.00 0.00 O ATOM 351 NE2 GLN A 24 -5.028 6.754 -2.997 1.00 0.00 N ATOM 0 H GLN A 24 -3.141 2.415 -3.527 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.859 2.628 -0.703 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -3.262 4.478 -2.380 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -4.740 4.116 -3.249 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.112 4.698 -1.289 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -4.687 4.866 -0.283 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -5.194 6.020 -3.686 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.940 7.725 -3.297 1.00 0.00 H new ATOM 360 N VAL A 25 -6.028 1.483 -0.587 1.00 0.00 N ATOM 361 CA VAL A 25 -7.389 0.883 -0.488 1.00 0.00 C ATOM 362 C VAL A 25 -8.394 1.926 0.029 1.00 0.00 C ATOM 363 O VAL A 25 -8.295 2.371 1.157 1.00 0.00 O ATOM 364 CB VAL A 25 -7.243 -0.274 0.505 1.00 0.00 C ATOM 365 CG1 VAL A 25 -6.800 0.256 1.874 1.00 0.00 C ATOM 366 CG2 VAL A 25 -8.585 -0.991 0.647 1.00 0.00 C ATOM 0 H VAL A 25 -5.450 1.388 0.248 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.762 0.541 -1.453 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.490 -0.969 0.134 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -6.700 -0.576 2.571 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -5.841 0.764 1.775 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.544 0.957 2.251 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.484 -1.815 1.353 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.335 -0.290 1.012 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -8.894 -1.380 -0.323 1.00 0.00 H new ATOM 376 N PRO A 26 -9.332 2.288 -0.811 1.00 0.00 N ATOM 377 CA PRO A 26 -10.351 3.288 -0.415 1.00 0.00 C ATOM 378 C PRO A 26 -11.329 2.681 0.591 1.00 0.00 C ATOM 379 O PRO A 26 -12.225 1.942 0.234 1.00 0.00 O ATOM 380 CB PRO A 26 -11.054 3.630 -1.727 1.00 0.00 C ATOM 381 CG PRO A 26 -10.844 2.435 -2.599 1.00 0.00 C ATOM 382 CD PRO A 26 -9.534 1.813 -2.187 1.00 0.00 C ATOM 0 HA PRO A 26 -9.924 4.166 0.070 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -12.115 3.822 -1.568 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -10.632 4.528 -2.179 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -11.662 1.724 -2.482 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -10.820 2.724 -3.650 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -9.577 0.725 -2.231 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -8.720 2.126 -2.841 1.00 0.00 H new ATOM 390 N VAL A 27 -11.160 2.992 1.846 1.00 0.00 N ATOM 391 CA VAL A 27 -12.074 2.438 2.885 1.00 0.00 C ATOM 392 C VAL A 27 -13.175 3.452 3.215 1.00 0.00 C ATOM 393 O VAL A 27 -14.319 3.096 3.418 1.00 0.00 O ATOM 394 CB VAL A 27 -11.179 2.177 4.100 1.00 0.00 C ATOM 395 CG1 VAL A 27 -10.717 3.503 4.715 1.00 0.00 C ATOM 396 CG2 VAL A 27 -11.965 1.383 5.141 1.00 0.00 C ATOM 0 H VAL A 27 -10.427 3.607 2.198 1.00 0.00 H new ATOM 0 HA VAL A 27 -12.579 1.529 2.557 1.00 0.00 H new ATOM 0 HB VAL A 27 -10.303 1.611 3.782 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -10.082 3.302 5.578 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -10.154 4.071 3.974 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -11.586 4.080 5.031 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -11.332 1.194 6.008 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -12.841 1.954 5.448 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -12.283 0.433 4.710 1.00 0.00 H new ATOM 406 N GLU A 28 -12.834 4.712 3.266 1.00 0.00 N ATOM 407 CA GLU A 28 -13.853 5.752 3.580 1.00 0.00 C ATOM 408 C GLU A 28 -14.801 5.941 2.394 1.00 0.00 C ATOM 409 O GLU A 28 -14.919 5.087 1.537 1.00 0.00 O ATOM 410 CB GLU A 28 -13.051 7.029 3.836 1.00 0.00 C ATOM 411 CG GLU A 28 -13.700 7.822 4.972 1.00 0.00 C ATOM 412 CD GLU A 28 -12.612 8.467 5.833 1.00 0.00 C ATOM 413 OE1 GLU A 28 -12.077 9.480 5.415 1.00 0.00 O ATOM 414 OE2 GLU A 28 -12.334 7.937 6.896 1.00 0.00 O ATOM 0 H GLU A 28 -11.891 5.065 3.103 1.00 0.00 H new ATOM 0 HA GLU A 28 -14.469 5.480 4.437 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -12.022 6.779 4.095 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -13.014 7.635 2.931 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -14.358 8.589 4.564 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -14.318 7.163 5.582 1.00 0.00 H new ATOM 421 N GLY A 29 -15.475 7.057 2.340 1.00 0.00 N ATOM 422 CA GLY A 29 -16.418 7.311 1.213 1.00 0.00 C ATOM 423 C GLY A 29 -17.806 7.631 1.770 1.00 0.00 C ATOM 424 O GLY A 29 -18.813 7.225 1.223 1.00 0.00 O ATOM 0 H GLY A 29 -15.413 7.806 3.029 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -16.059 8.141 0.604 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -16.468 6.437 0.563 1.00 0.00 H new ATOM 428 N ASN A 30 -17.865 8.355 2.856 1.00 0.00 N ATOM 429 CA ASN A 30 -19.184 8.701 3.455 1.00 0.00 C ATOM 430 C ASN A 30 -19.936 9.676 2.550 1.00 0.00 C ATOM 431 O ASN A 30 -20.966 9.358 1.990 1.00 0.00 O ATOM 432 CB ASN A 30 -18.855 9.360 4.799 1.00 0.00 C ATOM 433 CG ASN A 30 -19.331 8.461 5.941 1.00 0.00 C ATOM 434 OD1 ASN A 30 -20.490 8.485 6.306 1.00 0.00 O ATOM 435 ND2 ASN A 30 -18.480 7.663 6.525 1.00 0.00 N ATOM 0 H ASN A 30 -17.054 8.722 3.354 1.00 0.00 H new ATOM 0 HA ASN A 30 -19.821 7.825 3.578 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -17.781 9.529 4.879 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -19.337 10.335 4.865 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -18.787 7.059 7.288 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -17.507 7.643 6.219 1.00 0.00 H new ATOM 442 N ASP A 31 -19.419 10.859 2.410 1.00 0.00 N ATOM 443 CA ASP A 31 -20.077 11.881 1.547 1.00 0.00 C ATOM 444 C ASP A 31 -19.229 13.160 1.507 1.00 0.00 C ATOM 445 O ASP A 31 -18.810 13.584 0.449 1.00 0.00 O ATOM 446 CB ASP A 31 -21.441 12.150 2.191 1.00 0.00 C ATOM 447 CG ASP A 31 -22.545 11.532 1.330 1.00 0.00 C ATOM 448 OD1 ASP A 31 -22.624 11.880 0.163 1.00 0.00 O ATOM 449 OD2 ASP A 31 -23.293 10.723 1.853 1.00 0.00 O ATOM 0 H ASP A 31 -18.558 11.169 2.861 1.00 0.00 H new ATOM 0 HA ASP A 31 -20.187 11.539 0.518 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -21.470 11.728 3.196 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -21.602 13.223 2.291 1.00 0.00 H new ATOM 454 N PRO A 32 -18.991 13.734 2.663 1.00 0.00 N ATOM 455 CA PRO A 32 -18.172 14.968 2.736 1.00 0.00 C ATOM 456 C PRO A 32 -16.703 14.639 2.460 1.00 0.00 C ATOM 457 O PRO A 32 -16.386 13.612 1.892 1.00 0.00 O ATOM 458 CB PRO A 32 -18.368 15.447 4.173 1.00 0.00 C ATOM 459 CG PRO A 32 -18.727 14.218 4.943 1.00 0.00 C ATOM 460 CD PRO A 32 -19.451 13.301 3.993 1.00 0.00 C ATOM 0 HA PRO A 32 -18.459 15.723 2.004 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -17.460 15.907 4.563 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -19.157 16.197 4.235 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -17.833 13.736 5.339 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -19.359 14.467 5.795 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -19.204 12.256 4.180 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -20.532 13.396 4.092 1.00 0.00 H new ATOM 468 N ILE A 33 -15.806 15.501 2.856 1.00 0.00 N ATOM 469 CA ILE A 33 -14.353 15.240 2.618 1.00 0.00 C ATOM 470 C ILE A 33 -13.975 13.834 3.112 1.00 0.00 C ATOM 471 O ILE A 33 -14.239 13.469 4.241 1.00 0.00 O ATOM 472 CB ILE A 33 -13.626 16.337 3.414 1.00 0.00 C ATOM 473 CG1 ILE A 33 -12.184 16.482 2.907 1.00 0.00 C ATOM 474 CG2 ILE A 33 -13.622 16.001 4.910 1.00 0.00 C ATOM 475 CD1 ILE A 33 -11.405 15.182 3.131 1.00 0.00 C ATOM 0 H ILE A 33 -16.015 16.377 3.335 1.00 0.00 H new ATOM 0 HA ILE A 33 -14.085 15.268 1.562 1.00 0.00 H new ATOM 0 HB ILE A 33 -14.154 17.280 3.270 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -12.188 16.732 1.846 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -11.690 17.303 3.426 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -13.104 16.788 5.458 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -14.649 15.925 5.269 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -13.111 15.051 5.068 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -10.385 15.302 2.766 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -11.385 14.949 4.196 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -11.891 14.369 2.591 1.00 0.00 H new ATOM 487 N ASN A 34 -13.361 13.045 2.269 1.00 0.00 N ATOM 488 CA ASN A 34 -12.968 11.665 2.684 1.00 0.00 C ATOM 489 C ASN A 34 -11.624 11.286 2.058 1.00 0.00 C ATOM 490 O ASN A 34 -11.539 10.385 1.246 1.00 0.00 O ATOM 491 CB ASN A 34 -14.078 10.750 2.158 1.00 0.00 C ATOM 492 CG ASN A 34 -14.244 10.955 0.650 1.00 0.00 C ATOM 493 OD1 ASN A 34 -13.696 10.212 -0.140 1.00 0.00 O ATOM 494 ND2 ASN A 34 -14.984 11.938 0.215 1.00 0.00 N ATOM 0 H ASN A 34 -13.115 13.296 1.312 1.00 0.00 H new ATOM 0 HA ASN A 34 -12.853 11.582 3.765 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -13.834 9.709 2.369 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -15.015 10.968 2.670 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -15.102 12.082 -0.788 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -15.444 12.562 0.878 1.00 0.00 H new ATOM 501 N SER A 35 -10.572 11.964 2.429 1.00 0.00 N ATOM 502 CA SER A 35 -9.233 11.642 1.857 1.00 0.00 C ATOM 503 C SER A 35 -8.508 10.616 2.737 1.00 0.00 C ATOM 504 O SER A 35 -7.436 10.150 2.402 1.00 0.00 O ATOM 505 CB SER A 35 -8.476 12.970 1.849 1.00 0.00 C ATOM 506 OG SER A 35 -8.884 13.756 2.962 1.00 0.00 O ATOM 0 H SER A 35 -10.582 12.728 3.105 1.00 0.00 H new ATOM 0 HA SER A 35 -9.306 11.207 0.860 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.402 12.789 1.893 1.00 0.00 H new ATOM 0 HB3 SER A 35 -8.671 13.506 0.920 1.00 0.00 H new ATOM 0 HG SER A 35 -8.409 14.613 2.949 1.00 0.00 H new ATOM 512 N ALA A 36 -9.080 10.264 3.859 1.00 0.00 N ATOM 513 CA ALA A 36 -8.420 9.274 4.760 1.00 0.00 C ATOM 514 C ALA A 36 -8.219 7.939 4.036 1.00 0.00 C ATOM 515 O ALA A 36 -9.065 7.067 4.076 1.00 0.00 O ATOM 516 CB ALA A 36 -9.383 9.103 5.936 1.00 0.00 C ATOM 0 H ALA A 36 -9.977 10.620 4.190 1.00 0.00 H new ATOM 0 HA ALA A 36 -7.434 9.609 5.082 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -8.967 8.387 6.645 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -9.527 10.063 6.431 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -10.342 8.736 5.570 1.00 0.00 H new ATOM 522 N TYR A 37 -7.101 7.773 3.383 1.00 0.00 N ATOM 523 CA TYR A 37 -6.832 6.493 2.662 1.00 0.00 C ATOM 524 C TYR A 37 -5.408 6.018 2.968 1.00 0.00 C ATOM 525 O TYR A 37 -4.504 6.813 3.133 1.00 0.00 O ATOM 526 CB TYR A 37 -6.983 6.830 1.177 1.00 0.00 C ATOM 527 CG TYR A 37 -8.432 7.143 0.865 1.00 0.00 C ATOM 528 CD1 TYR A 37 -9.451 6.301 1.331 1.00 0.00 C ATOM 529 CD2 TYR A 37 -8.753 8.273 0.104 1.00 0.00 C ATOM 530 CE1 TYR A 37 -10.789 6.591 1.036 1.00 0.00 C ATOM 531 CE2 TYR A 37 -10.091 8.562 -0.189 1.00 0.00 C ATOM 532 CZ TYR A 37 -11.109 7.722 0.276 1.00 0.00 C ATOM 533 OH TYR A 37 -12.427 8.007 -0.014 1.00 0.00 O ATOM 0 H TYR A 37 -6.359 8.470 3.317 1.00 0.00 H new ATOM 0 HA TYR A 37 -7.510 5.694 2.962 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -6.354 7.684 0.923 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -6.644 5.992 0.568 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -9.204 5.428 1.918 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -7.969 8.922 -0.257 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -11.574 5.942 1.395 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -10.338 9.435 -0.775 1.00 0.00 H new ATOM 0 HH TYR A 37 -12.609 8.949 0.184 1.00 0.00 H new ATOM 543 N HIS A 38 -5.202 4.730 3.052 1.00 0.00 N ATOM 544 CA HIS A 38 -3.839 4.211 3.356 1.00 0.00 C ATOM 545 C HIS A 38 -3.408 3.183 2.310 1.00 0.00 C ATOM 546 O HIS A 38 -4.165 2.817 1.433 1.00 0.00 O ATOM 547 CB HIS A 38 -3.944 3.544 4.733 1.00 0.00 C ATOM 548 CG HIS A 38 -5.324 2.976 4.951 1.00 0.00 C ATOM 549 ND1 HIS A 38 -5.589 1.620 4.843 1.00 0.00 N ATOM 550 CD2 HIS A 38 -6.521 3.567 5.273 1.00 0.00 C ATOM 551 CE1 HIS A 38 -6.898 1.441 5.098 1.00 0.00 C ATOM 552 NE2 HIS A 38 -7.513 2.596 5.367 1.00 0.00 N ATOM 0 H HIS A 38 -5.919 4.016 2.923 1.00 0.00 H new ATOM 0 HA HIS A 38 -3.099 5.012 3.346 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -3.202 2.750 4.814 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -3.718 4.272 5.512 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -4.915 0.890 4.612 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -6.670 4.625 5.430 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -7.391 0.480 5.087 1.00 0.00 H new ATOM 560 N TYR A 39 -2.193 2.712 2.406 1.00 0.00 N ATOM 561 CA TYR A 39 -1.698 1.700 1.430 1.00 0.00 C ATOM 562 C TYR A 39 -1.679 0.314 2.080 1.00 0.00 C ATOM 563 O TYR A 39 -1.366 0.170 3.245 1.00 0.00 O ATOM 564 CB TYR A 39 -0.276 2.148 1.081 1.00 0.00 C ATOM 565 CG TYR A 39 -0.242 2.675 -0.334 1.00 0.00 C ATOM 566 CD1 TYR A 39 -0.831 3.910 -0.636 1.00 0.00 C ATOM 567 CD2 TYR A 39 0.379 1.930 -1.344 1.00 0.00 C ATOM 568 CE1 TYR A 39 -0.799 4.398 -1.947 1.00 0.00 C ATOM 569 CE2 TYR A 39 0.410 2.420 -2.655 1.00 0.00 C ATOM 570 CZ TYR A 39 -0.178 3.653 -2.957 1.00 0.00 C ATOM 571 OH TYR A 39 -0.146 4.135 -4.249 1.00 0.00 O ATOM 0 H TYR A 39 -1.520 2.986 3.122 1.00 0.00 H new ATOM 0 HA TYR A 39 -2.331 1.631 0.545 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.053 2.921 1.775 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.415 1.311 1.185 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -1.310 4.485 0.143 1.00 0.00 H new ATOM 0 HD2 TYR A 39 0.834 0.978 -1.112 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -1.253 5.350 -2.180 1.00 0.00 H new ATOM 0 HE2 TYR A 39 0.888 1.845 -3.434 1.00 0.00 H new ATOM 0 HH TYR A 39 0.323 3.496 -4.825 1.00 0.00 H new ATOM 581 N ARG A 40 -2.012 -0.705 1.336 1.00 0.00 N ATOM 582 CA ARG A 40 -2.018 -2.082 1.910 1.00 0.00 C ATOM 583 C ARG A 40 -1.500 -3.085 0.878 1.00 0.00 C ATOM 584 O ARG A 40 -1.511 -2.826 -0.307 1.00 0.00 O ATOM 585 CB ARG A 40 -3.483 -2.365 2.248 1.00 0.00 C ATOM 586 CG ARG A 40 -4.350 -2.151 1.004 1.00 0.00 C ATOM 587 CD ARG A 40 -5.560 -3.085 1.058 1.00 0.00 C ATOM 588 NE ARG A 40 -5.957 -3.285 -0.364 1.00 0.00 N ATOM 589 CZ ARG A 40 -7.192 -3.582 -0.662 1.00 0.00 C ATOM 590 NH1 ARG A 40 -7.773 -4.603 -0.094 1.00 0.00 N ATOM 591 NH2 ARG A 40 -7.847 -2.859 -1.529 1.00 0.00 N ATOM 0 H ARG A 40 -2.281 -0.644 0.354 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.375 -2.168 2.786 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.592 -3.388 2.608 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -3.814 -1.708 3.052 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.680 -1.114 0.952 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.767 -2.345 0.104 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -5.306 -4.032 1.534 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.372 -2.645 1.636 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.263 -3.190 -1.105 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -7.262 -5.169 0.583 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.739 -4.835 -0.327 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -7.393 -2.061 -1.974 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -8.812 -3.092 -1.761 1.00 0.00 H new ATOM 605 N CYS A 41 -1.054 -4.231 1.321 1.00 0.00 N ATOM 606 CA CYS A 41 -0.539 -5.256 0.369 1.00 0.00 C ATOM 607 C CYS A 41 -1.634 -6.294 0.109 1.00 0.00 C ATOM 608 O CYS A 41 -2.255 -6.786 1.030 1.00 0.00 O ATOM 609 CB CYS A 41 0.678 -5.912 1.049 1.00 0.00 C ATOM 610 SG CYS A 41 1.279 -4.929 2.453 1.00 0.00 S ATOM 0 H CYS A 41 -1.025 -4.501 2.304 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.254 -4.818 -0.588 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.407 -6.910 1.394 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.480 -6.033 0.321 1.00 0.00 H new ATOM 0 HG CYS A 41 2.239 -4.148 2.056 1.00 0.00 H new ATOM 615 N VAL A 42 -1.899 -6.614 -1.133 1.00 0.00 N ATOM 616 CA VAL A 42 -2.972 -7.593 -1.427 1.00 0.00 C ATOM 617 C VAL A 42 -2.475 -8.716 -2.342 1.00 0.00 C ATOM 618 O VAL A 42 -1.560 -8.540 -3.123 1.00 0.00 O ATOM 619 CB VAL A 42 -4.039 -6.775 -2.143 1.00 0.00 C ATOM 620 CG1 VAL A 42 -4.658 -5.771 -1.168 1.00 0.00 C ATOM 621 CG2 VAL A 42 -3.414 -6.021 -3.322 1.00 0.00 C ATOM 0 H VAL A 42 -1.417 -6.237 -1.949 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.335 -8.077 -0.520 1.00 0.00 H new ATOM 0 HB VAL A 42 -4.813 -7.447 -2.515 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -5.421 -5.187 -1.683 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -5.112 -6.306 -0.334 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.883 -5.104 -0.792 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -4.183 -5.438 -3.830 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.635 -5.353 -2.955 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.979 -6.735 -4.021 1.00 0.00 H new ATOM 631 N CYS A 43 -3.089 -9.865 -2.252 1.00 0.00 N ATOM 632 CA CYS A 43 -2.690 -11.008 -3.106 1.00 0.00 C ATOM 633 C CYS A 43 -3.835 -11.384 -4.051 1.00 0.00 C ATOM 634 O CYS A 43 -4.835 -11.936 -3.637 1.00 0.00 O ATOM 635 CB CYS A 43 -2.407 -12.149 -2.130 1.00 0.00 C ATOM 636 SG CYS A 43 -1.941 -13.634 -3.054 1.00 0.00 S ATOM 0 H CYS A 43 -3.860 -10.057 -1.613 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.825 -10.778 -3.728 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.606 -11.867 -1.447 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.289 -12.348 -1.522 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.265 -14.432 -2.281 1.00 0.00 H new ATOM 641 N HIS A 44 -3.693 -11.101 -5.318 1.00 0.00 N ATOM 642 CA HIS A 44 -4.772 -11.456 -6.289 1.00 0.00 C ATOM 643 C HIS A 44 -4.191 -12.274 -7.440 1.00 0.00 C ATOM 644 O HIS A 44 -2.996 -12.461 -7.537 1.00 0.00 O ATOM 645 CB HIS A 44 -5.343 -10.129 -6.812 1.00 0.00 C ATOM 646 CG HIS A 44 -4.271 -9.070 -6.853 1.00 0.00 C ATOM 647 ND1 HIS A 44 -3.313 -9.025 -7.853 1.00 0.00 N ATOM 648 CD2 HIS A 44 -3.998 -8.011 -6.023 1.00 0.00 C ATOM 649 CE1 HIS A 44 -2.516 -7.970 -7.603 1.00 0.00 C ATOM 650 NE2 HIS A 44 -2.890 -7.317 -6.499 1.00 0.00 N ATOM 0 H HIS A 44 -2.878 -10.640 -5.724 1.00 0.00 H new ATOM 0 HA HIS A 44 -5.549 -12.057 -5.817 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -5.758 -10.273 -7.810 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -6.161 -9.801 -6.171 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -3.227 -9.673 -8.636 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -4.558 -7.756 -5.136 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -1.676 -7.686 -8.220 1.00 0.00 H new ATOM 658 N ARG A 45 -5.030 -12.764 -8.307 1.00 0.00 N ATOM 659 CA ARG A 45 -4.533 -13.574 -9.450 1.00 0.00 C ATOM 660 C ARG A 45 -4.148 -12.663 -10.620 1.00 0.00 C ATOM 661 O ARG A 45 -4.206 -11.456 -10.448 1.00 0.00 O ATOM 662 CB ARG A 45 -5.701 -14.483 -9.837 1.00 0.00 C ATOM 663 CG ARG A 45 -6.090 -15.361 -8.643 1.00 0.00 C ATOM 664 CD ARG A 45 -7.615 -15.430 -8.532 1.00 0.00 C ATOM 665 NE ARG A 45 -7.907 -16.826 -8.105 1.00 0.00 N ATOM 666 CZ ARG A 45 -9.059 -17.369 -8.389 1.00 0.00 C ATOM 667 NH1 ARG A 45 -9.258 -17.901 -9.564 1.00 0.00 N ATOM 668 NH2 ARG A 45 -10.013 -17.379 -7.500 1.00 0.00 N ATOM 669 OXT ARG A 45 -3.803 -13.188 -11.665 1.00 0.00 O ATOM 0 H ARG A 45 -6.042 -12.638 -8.273 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.643 -14.147 -9.190 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -6.554 -13.881 -10.151 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -5.422 -15.108 -10.685 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -5.679 -16.363 -8.766 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -5.667 -14.953 -7.725 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -7.991 -14.709 -7.807 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -8.091 -15.201 -9.485 1.00 0.00 H new ATOM 0 HE ARG A 45 -7.206 -17.358 -7.590 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -8.513 -17.892 -10.261 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -10.159 -18.325 -9.786 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -9.859 -16.962 -6.582 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -10.913 -17.804 -7.723 1.00 0.00 H new