USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=14 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 170:sc= -9.05! USER MOD Set 1.2: A 16 CYS SG : rot 170:sc= -9.08! USER MOD Set 1.3: A 20 CYS SG : rot -172:sc= -7.53! USER MOD Set 1.4: A 43 CYS SG : rot -157:sc= -8.62! USER MOD Set 2.1: A 34 ASN : amide:sc= -0.0199 K(o=1,f=-3.6!) USER MOD Set 2.2: A 37 TYR OH : rot 27:sc= 1.06 USER MOD Set 3.1: A 8 CYS SG : rot -164:sc= -6.11! USER MOD Set 3.2: A 41 CYS SG : rot -97:sc= -5.55! USER MOD Single : A 7 THR OG1 : rot -17:sc= 0.388! USER MOD Single : A 9 THR OG1 : rot -28:sc= 0.821 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 18 TYR OH : rot 180:sc= 0.886 USER MOD Single : A 19 LYS NZ :NH3+ 147:sc= 0 (180deg=-0.0385) USER MOD Single : A 24 GLN : amide:sc= -0.385 X(o=-0.39,f=-0.44) USER MOD Single : A 30 ASN : amide:sc= -1.14 K(o=-1.1,f=-1.7) USER MOD Single : A 35 SER OG : rot 180:sc= 0.059 USER MOD Single : A 38 HIS : no HD1:sc= -1.24 X(o=-1.2,f=-0.87) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= -2.62 X(o=-2.6,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 54 N ALA A 5 5.755 3.321 -1.770 1.00 0.00 N ATOM 55 CA ALA A 5 6.059 3.559 -3.212 1.00 0.00 C ATOM 56 C ALA A 5 6.407 2.234 -3.904 1.00 0.00 C ATOM 57 O ALA A 5 5.783 1.870 -4.881 1.00 0.00 O ATOM 58 CB ALA A 5 7.256 4.515 -3.231 1.00 0.00 C ATOM 0 HA ALA A 5 5.207 3.981 -3.745 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.532 4.732 -4.263 1.00 0.00 H new ATOM 0 HB2 ALA A 5 6.989 5.442 -2.724 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.100 4.052 -2.720 1.00 0.00 H new ATOM 64 N PRO A 6 7.387 1.543 -3.371 1.00 0.00 N ATOM 65 CA PRO A 6 7.798 0.243 -3.952 1.00 0.00 C ATOM 66 C PRO A 6 6.840 -0.865 -3.506 1.00 0.00 C ATOM 67 O PRO A 6 7.264 -1.898 -3.026 1.00 0.00 O ATOM 68 CB PRO A 6 9.188 0.013 -3.369 1.00 0.00 C ATOM 69 CG PRO A 6 9.217 0.791 -2.090 1.00 0.00 C ATOM 70 CD PRO A 6 8.198 1.900 -2.200 1.00 0.00 C ATOM 0 HA PRO A 6 7.789 0.240 -5.042 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.368 -1.047 -3.188 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.963 0.355 -4.055 1.00 0.00 H new ATOM 0 HG2 PRO A 6 8.987 0.143 -1.244 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.211 1.202 -1.916 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.587 1.967 -1.300 1.00 0.00 H new ATOM 0 HD3 PRO A 6 8.679 2.869 -2.332 1.00 0.00 H new ATOM 78 N THR A 7 5.552 -0.658 -3.658 1.00 0.00 N ATOM 79 CA THR A 7 4.561 -1.693 -3.240 1.00 0.00 C ATOM 80 C THR A 7 4.933 -2.250 -1.867 1.00 0.00 C ATOM 81 O THR A 7 5.702 -1.659 -1.134 1.00 0.00 O ATOM 82 CB THR A 7 4.647 -2.793 -4.300 1.00 0.00 C ATOM 83 OG1 THR A 7 5.829 -3.555 -4.101 1.00 0.00 O ATOM 84 CG2 THR A 7 4.666 -2.169 -5.695 1.00 0.00 C ATOM 0 H THR A 7 5.146 0.189 -4.056 1.00 0.00 H new ATOM 0 HA THR A 7 3.553 -1.285 -3.163 1.00 0.00 H new ATOM 0 HB THR A 7 3.778 -3.444 -4.212 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.448 -3.055 -3.529 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.727 -2.957 -6.445 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.754 -1.592 -5.848 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.531 -1.512 -5.788 1.00 0.00 H new ATOM 92 N CYS A 8 4.416 -3.393 -1.526 1.00 0.00 N ATOM 93 CA CYS A 8 4.761 -3.997 -0.220 1.00 0.00 C ATOM 94 C CYS A 8 5.717 -5.172 -0.441 1.00 0.00 C ATOM 95 O CYS A 8 5.991 -5.937 0.459 1.00 0.00 O ATOM 96 CB CYS A 8 3.435 -4.477 0.366 1.00 0.00 C ATOM 97 SG CYS A 8 3.533 -4.471 2.173 1.00 0.00 S ATOM 0 H CYS A 8 3.768 -3.934 -2.099 1.00 0.00 H new ATOM 0 HA CYS A 8 5.258 -3.295 0.450 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.623 -3.830 0.034 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.209 -5.481 0.007 1.00 0.00 H new ATOM 0 HG CYS A 8 2.560 -5.181 2.663 1.00 0.00 H new ATOM 102 N THR A 9 6.202 -5.322 -1.650 1.00 0.00 N ATOM 103 CA THR A 9 7.125 -6.448 -1.987 1.00 0.00 C ATOM 104 C THR A 9 6.354 -7.752 -1.851 1.00 0.00 C ATOM 105 O THR A 9 5.846 -8.063 -0.800 1.00 0.00 O ATOM 106 CB THR A 9 8.310 -6.374 -1.006 1.00 0.00 C ATOM 107 OG1 THR A 9 7.972 -7.015 0.217 1.00 0.00 O ATOM 108 CG2 THR A 9 8.681 -4.906 -0.749 1.00 0.00 C ATOM 0 H THR A 9 5.992 -4.699 -2.430 1.00 0.00 H new ATOM 0 HA THR A 9 7.505 -6.388 -3.007 1.00 0.00 H new ATOM 0 HB THR A 9 9.167 -6.886 -1.443 1.00 0.00 H new ATOM 0 HG1 THR A 9 7.004 -6.958 0.359 1.00 0.00 H new ATOM 0 HG21 THR A 9 9.520 -4.859 -0.054 1.00 0.00 H new ATOM 0 HG22 THR A 9 8.962 -4.432 -1.689 1.00 0.00 H new ATOM 0 HG23 THR A 9 7.825 -4.384 -0.320 1.00 0.00 H new ATOM 116 N TYR A 10 6.230 -8.485 -2.925 1.00 0.00 N ATOM 117 CA TYR A 10 5.447 -9.763 -2.916 1.00 0.00 C ATOM 118 C TYR A 10 5.550 -10.517 -1.578 1.00 0.00 C ATOM 119 O TYR A 10 4.628 -11.202 -1.187 1.00 0.00 O ATOM 120 CB TYR A 10 6.028 -10.590 -4.074 1.00 0.00 C ATOM 121 CG TYR A 10 7.045 -11.584 -3.557 1.00 0.00 C ATOM 122 CD1 TYR A 10 8.390 -11.216 -3.440 1.00 0.00 C ATOM 123 CD2 TYR A 10 6.638 -12.873 -3.193 1.00 0.00 C ATOM 124 CE1 TYR A 10 9.329 -12.137 -2.960 1.00 0.00 C ATOM 125 CE2 TYR A 10 7.576 -13.794 -2.713 1.00 0.00 C ATOM 126 CZ TYR A 10 8.922 -13.426 -2.596 1.00 0.00 C ATOM 127 OH TYR A 10 9.847 -14.333 -2.123 1.00 0.00 O ATOM 0 H TYR A 10 6.645 -8.250 -3.827 1.00 0.00 H new ATOM 0 HA TYR A 10 4.381 -9.570 -3.037 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.226 -11.117 -4.591 1.00 0.00 H new ATOM 0 HB3 TYR A 10 6.496 -9.928 -4.803 1.00 0.00 H new ATOM 0 HD1 TYR A 10 8.704 -10.221 -3.720 1.00 0.00 H new ATOM 0 HD2 TYR A 10 5.600 -13.157 -3.283 1.00 0.00 H new ATOM 0 HE1 TYR A 10 10.367 -11.853 -2.871 1.00 0.00 H new ATOM 0 HE2 TYR A 10 7.262 -14.789 -2.433 1.00 0.00 H new ATOM 0 HH TYR A 10 9.399 -15.179 -1.915 1.00 0.00 H new ATOM 137 N ASN A 11 6.637 -10.396 -0.863 1.00 0.00 N ATOM 138 CA ASN A 11 6.733 -11.111 0.441 1.00 0.00 C ATOM 139 C ASN A 11 5.593 -10.645 1.338 1.00 0.00 C ATOM 140 O ASN A 11 5.166 -11.341 2.237 1.00 0.00 O ATOM 141 CB ASN A 11 8.091 -10.720 1.028 1.00 0.00 C ATOM 142 CG ASN A 11 8.680 -11.910 1.786 1.00 0.00 C ATOM 143 OD1 ASN A 11 7.988 -12.572 2.532 1.00 0.00 O ATOM 144 ND2 ASN A 11 9.939 -12.212 1.624 1.00 0.00 N ATOM 0 H ASN A 11 7.452 -9.840 -1.122 1.00 0.00 H new ATOM 0 HA ASN A 11 6.655 -12.194 0.340 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.768 -10.411 0.232 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.978 -9.868 1.698 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.342 -13.004 2.124 1.00 0.00 H new ATOM 0 HD22 ASN A 11 10.520 -11.656 0.997 1.00 0.00 H new ATOM 151 N GLU A 12 5.079 -9.474 1.072 1.00 0.00 N ATOM 152 CA GLU A 12 3.944 -8.954 1.875 1.00 0.00 C ATOM 153 C GLU A 12 2.833 -10.008 1.921 1.00 0.00 C ATOM 154 O GLU A 12 2.095 -10.113 2.883 1.00 0.00 O ATOM 155 CB GLU A 12 3.465 -7.686 1.149 1.00 0.00 C ATOM 156 CG GLU A 12 3.301 -7.950 -0.359 1.00 0.00 C ATOM 157 CD GLU A 12 1.816 -8.064 -0.708 1.00 0.00 C ATOM 158 OE1 GLU A 12 1.117 -8.781 -0.010 1.00 0.00 O ATOM 159 OE2 GLU A 12 1.402 -7.432 -1.665 1.00 0.00 O ATOM 0 H GLU A 12 5.401 -8.855 0.328 1.00 0.00 H new ATOM 0 HA GLU A 12 4.229 -8.731 2.903 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.515 -7.357 1.571 1.00 0.00 H new ATOM 0 HB3 GLU A 12 4.181 -6.879 1.306 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.757 -7.142 -0.930 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.820 -8.868 -0.635 1.00 0.00 H new ATOM 166 N CYS A 13 2.719 -10.785 0.879 1.00 0.00 N ATOM 167 CA CYS A 13 1.670 -11.841 0.828 1.00 0.00 C ATOM 168 C CYS A 13 2.262 -13.207 1.204 1.00 0.00 C ATOM 169 O CYS A 13 1.771 -14.237 0.786 1.00 0.00 O ATOM 170 CB CYS A 13 1.197 -11.829 -0.630 1.00 0.00 C ATOM 171 SG CYS A 13 2.335 -12.781 -1.675 1.00 0.00 S ATOM 0 H CYS A 13 3.314 -10.732 0.053 1.00 0.00 H new ATOM 0 HA CYS A 13 0.855 -11.661 1.529 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.194 -12.250 -0.697 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.136 -10.802 -0.990 1.00 0.00 H new ATOM 0 HG CYS A 13 1.809 -12.944 -2.853 1.00 0.00 H new ATOM 176 N ARG A 14 3.316 -13.222 1.979 1.00 0.00 N ATOM 177 CA ARG A 14 3.949 -14.521 2.370 1.00 0.00 C ATOM 178 C ARG A 14 2.890 -15.518 2.862 1.00 0.00 C ATOM 179 O ARG A 14 2.360 -15.390 3.949 1.00 0.00 O ATOM 180 CB ARG A 14 4.919 -14.164 3.497 1.00 0.00 C ATOM 181 CG ARG A 14 5.840 -15.353 3.775 1.00 0.00 C ATOM 182 CD ARG A 14 5.243 -16.214 4.891 1.00 0.00 C ATOM 183 NE ARG A 14 4.735 -17.438 4.208 1.00 0.00 N ATOM 184 CZ ARG A 14 4.258 -18.427 4.913 1.00 0.00 C ATOM 185 NH1 ARG A 14 3.237 -18.230 5.702 1.00 0.00 N ATOM 186 NH2 ARG A 14 4.800 -19.610 4.831 1.00 0.00 N ATOM 0 H ARG A 14 3.767 -12.390 2.359 1.00 0.00 H new ATOM 0 HA ARG A 14 4.454 -14.998 1.530 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.509 -13.291 3.220 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.365 -13.901 4.398 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.966 -15.948 2.870 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.830 -15.000 4.064 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.994 -16.464 5.641 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.440 -15.689 5.407 1.00 0.00 H new ATOM 0 HE ARG A 14 4.760 -17.502 3.190 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.814 -17.304 5.767 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.863 -19.002 6.254 1.00 0.00 H new ATOM 0 HH21 ARG A 14 5.598 -19.764 4.215 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.426 -20.382 5.383 1.00 0.00 H new ATOM 200 N GLY A 15 2.582 -16.507 2.064 1.00 0.00 N ATOM 201 CA GLY A 15 1.560 -17.516 2.473 1.00 0.00 C ATOM 202 C GLY A 15 0.754 -17.952 1.245 1.00 0.00 C ATOM 203 O GLY A 15 0.808 -19.092 0.828 1.00 0.00 O ATOM 0 H GLY A 15 2.995 -16.660 1.144 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.047 -18.379 2.927 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.896 -17.092 3.226 1.00 0.00 H new ATOM 207 N CYS A 16 0.009 -17.049 0.666 1.00 0.00 N ATOM 208 CA CYS A 16 -0.806 -17.394 -0.536 1.00 0.00 C ATOM 209 C CYS A 16 0.097 -17.871 -1.680 1.00 0.00 C ATOM 210 O CYS A 16 1.223 -18.278 -1.464 1.00 0.00 O ATOM 211 CB CYS A 16 -1.510 -16.088 -0.910 1.00 0.00 C ATOM 212 SG CYS A 16 -0.280 -14.797 -1.218 1.00 0.00 S ATOM 0 H CYS A 16 -0.071 -16.080 0.976 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.511 -18.202 -0.343 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.125 -16.237 -1.798 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.179 -15.781 -0.106 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.861 -13.762 -1.748 1.00 0.00 H new ATOM 217 N ARG A 17 -0.387 -17.827 -2.895 1.00 0.00 N ATOM 218 CA ARG A 17 0.446 -18.282 -4.049 1.00 0.00 C ATOM 219 C ARG A 17 -0.043 -17.647 -5.358 1.00 0.00 C ATOM 220 O ARG A 17 -0.047 -18.278 -6.397 1.00 0.00 O ATOM 221 CB ARG A 17 0.267 -19.803 -4.092 1.00 0.00 C ATOM 222 CG ARG A 17 -1.217 -20.147 -4.268 1.00 0.00 C ATOM 223 CD ARG A 17 -1.478 -20.565 -5.719 1.00 0.00 C ATOM 224 NE ARG A 17 -2.618 -21.522 -5.646 1.00 0.00 N ATOM 225 CZ ARG A 17 -2.985 -22.179 -6.713 1.00 0.00 C ATOM 226 NH1 ARG A 17 -2.126 -22.931 -7.344 1.00 0.00 N ATOM 227 NH2 ARG A 17 -4.212 -22.084 -7.148 1.00 0.00 N ATOM 0 H ARG A 17 -1.321 -17.496 -3.138 1.00 0.00 H new ATOM 0 HA ARG A 17 1.491 -17.993 -3.935 1.00 0.00 H new ATOM 0 HB2 ARG A 17 0.847 -20.223 -4.914 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.647 -20.249 -3.173 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -1.497 -20.954 -3.590 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -1.834 -19.286 -4.010 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -1.725 -19.704 -6.339 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -0.598 -21.033 -6.159 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.111 -21.664 -4.764 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -1.167 -23.006 -7.004 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.413 -23.444 -8.177 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.884 -21.497 -6.654 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.499 -22.597 -7.982 1.00 0.00 H new ATOM 241 N TYR A 18 -0.449 -16.405 -5.318 1.00 0.00 N ATOM 242 CA TYR A 18 -0.933 -15.734 -6.563 1.00 0.00 C ATOM 243 C TYR A 18 -0.163 -14.431 -6.796 1.00 0.00 C ATOM 244 O TYR A 18 0.939 -14.255 -6.314 1.00 0.00 O ATOM 245 CB TYR A 18 -2.412 -15.439 -6.311 1.00 0.00 C ATOM 246 CG TYR A 18 -3.158 -16.732 -6.098 1.00 0.00 C ATOM 247 CD1 TYR A 18 -3.315 -17.630 -7.160 1.00 0.00 C ATOM 248 CD2 TYR A 18 -3.693 -17.033 -4.841 1.00 0.00 C ATOM 249 CE1 TYR A 18 -4.008 -18.829 -6.965 1.00 0.00 C ATOM 250 CE2 TYR A 18 -4.387 -18.233 -4.645 1.00 0.00 C ATOM 251 CZ TYR A 18 -4.545 -19.132 -5.708 1.00 0.00 C ATOM 252 OH TYR A 18 -5.230 -20.314 -5.515 1.00 0.00 O ATOM 0 H TYR A 18 -0.467 -15.826 -4.479 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.786 -16.356 -7.446 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.521 -14.797 -5.437 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.835 -14.899 -7.158 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.901 -17.397 -8.130 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.571 -16.340 -4.022 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.129 -19.522 -7.785 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.800 -18.466 -3.675 1.00 0.00 H new ATOM 0 HH TYR A 18 -5.535 -20.367 -4.585 1.00 0.00 H new ATOM 262 N LYS A 19 -0.742 -13.516 -7.526 1.00 0.00 N ATOM 263 CA LYS A 19 -0.056 -12.217 -7.788 1.00 0.00 C ATOM 264 C LYS A 19 -0.092 -11.360 -6.523 1.00 0.00 C ATOM 265 O LYS A 19 -1.024 -11.435 -5.746 1.00 0.00 O ATOM 266 CB LYS A 19 -0.859 -11.557 -8.912 1.00 0.00 C ATOM 267 CG LYS A 19 -0.970 -12.518 -10.104 1.00 0.00 C ATOM 268 CD LYS A 19 -0.078 -12.024 -11.244 1.00 0.00 C ATOM 269 CE LYS A 19 -0.017 -13.089 -12.342 1.00 0.00 C ATOM 270 NZ LYS A 19 1.058 -14.024 -11.908 1.00 0.00 N ATOM 0 H LYS A 19 -1.663 -13.612 -7.954 1.00 0.00 H new ATOM 0 HA LYS A 19 0.990 -12.343 -8.067 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.853 -11.291 -8.553 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.374 -10.632 -9.223 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.671 -13.522 -9.804 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.005 -12.580 -10.439 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.470 -11.091 -11.649 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.924 -11.813 -10.871 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.972 -13.605 -12.446 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.212 -12.645 -13.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.824 -14.989 -12.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.962 -13.734 -12.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.139 -14.003 -10.871 1.00 0.00 H new ATOM 284 N CYS A 20 0.915 -10.558 -6.298 1.00 0.00 N ATOM 285 CA CYS A 20 0.929 -9.717 -5.063 1.00 0.00 C ATOM 286 C CYS A 20 1.259 -8.261 -5.403 1.00 0.00 C ATOM 287 O CYS A 20 2.046 -7.980 -6.285 1.00 0.00 O ATOM 288 CB CYS A 20 2.027 -10.324 -4.184 1.00 0.00 C ATOM 289 SG CYS A 20 1.799 -12.118 -4.071 1.00 0.00 S ATOM 0 H CYS A 20 1.723 -10.448 -6.910 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.040 -9.708 -4.564 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.008 -10.098 -4.603 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.996 -9.881 -3.189 1.00 0.00 H new ATOM 0 HG CYS A 20 2.621 -12.605 -3.189 1.00 0.00 H new ATOM 294 N ARG A 21 0.659 -7.335 -4.702 1.00 0.00 N ATOM 295 CA ARG A 21 0.928 -5.894 -4.968 1.00 0.00 C ATOM 296 C ARG A 21 0.394 -5.054 -3.812 1.00 0.00 C ATOM 297 O ARG A 21 -0.250 -5.559 -2.916 1.00 0.00 O ATOM 298 CB ARG A 21 0.173 -5.576 -6.256 1.00 0.00 C ATOM 299 CG ARG A 21 1.075 -4.773 -7.196 1.00 0.00 C ATOM 300 CD ARG A 21 1.959 -5.731 -7.997 1.00 0.00 C ATOM 301 NE ARG A 21 2.092 -5.100 -9.339 1.00 0.00 N ATOM 302 CZ ARG A 21 3.088 -5.426 -10.118 1.00 0.00 C ATOM 303 NH1 ARG A 21 3.398 -6.682 -10.290 1.00 0.00 N ATOM 304 NH2 ARG A 21 3.774 -4.495 -10.722 1.00 0.00 N ATOM 0 H ARG A 21 -0.009 -7.518 -3.953 1.00 0.00 H new ATOM 0 HA ARG A 21 1.992 -5.678 -5.064 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.144 -6.499 -6.741 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.730 -5.009 -6.029 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.469 -4.170 -7.872 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.694 -4.084 -6.622 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.932 -5.860 -7.523 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.506 -6.720 -8.069 1.00 0.00 H new ATOM 0 HE ARG A 21 1.405 -4.413 -9.650 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.862 -7.409 -9.816 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.176 -6.937 -10.899 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.532 -3.514 -10.585 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.552 -4.749 -11.331 1.00 0.00 H new ATOM 318 N ALA A 22 0.652 -3.779 -3.824 1.00 0.00 N ATOM 319 CA ALA A 22 0.152 -2.914 -2.722 1.00 0.00 C ATOM 320 C ALA A 22 -0.370 -1.596 -3.296 1.00 0.00 C ATOM 321 O ALA A 22 0.243 -1.002 -4.162 1.00 0.00 O ATOM 322 CB ALA A 22 1.366 -2.683 -1.824 1.00 0.00 C ATOM 0 H ALA A 22 1.187 -3.298 -4.548 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.673 -3.365 -2.170 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.081 -2.051 -0.983 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.731 -3.640 -1.452 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.154 -2.193 -2.396 1.00 0.00 H new ATOM 328 N GLU A 23 -1.501 -1.142 -2.830 1.00 0.00 N ATOM 329 CA GLU A 23 -2.066 0.131 -3.364 1.00 0.00 C ATOM 330 C GLU A 23 -3.009 0.770 -2.342 1.00 0.00 C ATOM 331 O GLU A 23 -3.448 0.134 -1.404 1.00 0.00 O ATOM 332 CB GLU A 23 -2.834 -0.279 -4.625 1.00 0.00 C ATOM 333 CG GLU A 23 -3.874 -1.349 -4.275 1.00 0.00 C ATOM 334 CD GLU A 23 -3.416 -2.707 -4.815 1.00 0.00 C ATOM 335 OE1 GLU A 23 -2.218 -2.910 -4.915 1.00 0.00 O ATOM 336 OE2 GLU A 23 -4.274 -3.521 -5.119 1.00 0.00 O ATOM 0 H GLU A 23 -2.057 -1.595 -2.105 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.292 0.868 -3.577 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.326 0.590 -5.061 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.142 -0.663 -5.375 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.006 -1.402 -3.194 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -4.841 -1.084 -4.702 1.00 0.00 H new ATOM 343 N GLN A 24 -3.321 2.025 -2.521 1.00 0.00 N ATOM 344 CA GLN A 24 -4.235 2.717 -1.567 1.00 0.00 C ATOM 345 C GLN A 24 -5.602 2.025 -1.549 1.00 0.00 C ATOM 346 O GLN A 24 -6.186 1.762 -2.582 1.00 0.00 O ATOM 347 CB GLN A 24 -4.362 4.143 -2.106 1.00 0.00 C ATOM 348 CG GLN A 24 -5.144 5.001 -1.111 1.00 0.00 C ATOM 349 CD GLN A 24 -5.594 6.293 -1.796 1.00 0.00 C ATOM 350 OE1 GLN A 24 -6.624 6.325 -2.439 1.00 0.00 O ATOM 351 NE2 GLN A 24 -4.858 7.365 -1.688 1.00 0.00 N ATOM 0 H GLN A 24 -2.981 2.603 -3.290 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.857 2.700 -0.545 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -3.373 4.570 -2.270 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -4.869 4.134 -3.071 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.010 4.451 -0.742 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -4.522 5.233 -0.246 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.993 7.338 -1.148 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.148 8.230 -2.144 1.00 0.00 H new ATOM 360 N VAL A 25 -6.113 1.727 -0.384 1.00 0.00 N ATOM 361 CA VAL A 25 -7.440 1.049 -0.303 1.00 0.00 C ATOM 362 C VAL A 25 -8.536 2.062 0.071 1.00 0.00 C ATOM 363 O VAL A 25 -8.541 2.592 1.163 1.00 0.00 O ATOM 364 CB VAL A 25 -7.278 -0.015 0.790 1.00 0.00 C ATOM 365 CG1 VAL A 25 -6.926 0.648 2.128 1.00 0.00 C ATOM 366 CG2 VAL A 25 -8.586 -0.799 0.935 1.00 0.00 C ATOM 0 H VAL A 25 -5.670 1.923 0.514 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.738 0.607 -1.254 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.472 -0.693 0.509 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -6.814 -0.118 2.895 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -5.991 1.199 2.026 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.723 1.335 2.415 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.473 -1.556 1.711 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.391 -0.117 1.208 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -8.827 -1.283 -0.011 1.00 0.00 H new ATOM 376 N PRO A 26 -9.436 2.299 -0.854 1.00 0.00 N ATOM 377 CA PRO A 26 -10.540 3.259 -0.603 1.00 0.00 C ATOM 378 C PRO A 26 -11.559 2.659 0.368 1.00 0.00 C ATOM 379 O PRO A 26 -12.205 1.672 0.075 1.00 0.00 O ATOM 380 CB PRO A 26 -11.159 3.464 -1.983 1.00 0.00 C ATOM 381 CG PRO A 26 -10.817 2.227 -2.750 1.00 0.00 C ATOM 382 CD PRO A 26 -9.513 1.711 -2.199 1.00 0.00 C ATOM 0 HA PRO A 26 -10.202 4.191 -0.151 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -12.238 3.600 -1.915 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -10.756 4.353 -2.468 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -11.603 1.479 -2.645 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -10.726 2.446 -3.814 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -9.500 0.622 -2.159 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -8.669 2.018 -2.817 1.00 0.00 H new ATOM 390 N VAL A 27 -11.704 3.248 1.525 1.00 0.00 N ATOM 391 CA VAL A 27 -12.677 2.717 2.521 1.00 0.00 C ATOM 392 C VAL A 27 -13.748 3.769 2.828 1.00 0.00 C ATOM 393 O VAL A 27 -14.880 3.659 2.398 1.00 0.00 O ATOM 394 CB VAL A 27 -11.837 2.414 3.765 1.00 0.00 C ATOM 395 CG1 VAL A 27 -12.744 1.901 4.885 1.00 0.00 C ATOM 396 CG2 VAL A 27 -10.795 1.345 3.426 1.00 0.00 C ATOM 0 H VAL A 27 -11.189 4.076 1.823 1.00 0.00 H new ATOM 0 HA VAL A 27 -13.203 1.833 2.161 1.00 0.00 H new ATOM 0 HB VAL A 27 -11.335 3.324 4.094 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -12.144 1.686 5.769 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -13.488 2.660 5.127 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -13.247 0.991 4.558 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -10.196 1.128 4.310 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -11.300 0.436 3.097 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.147 1.709 2.629 1.00 0.00 H new ATOM 406 N GLU A 28 -13.400 4.787 3.569 1.00 0.00 N ATOM 407 CA GLU A 28 -14.396 5.845 3.906 1.00 0.00 C ATOM 408 C GLU A 28 -14.845 6.576 2.637 1.00 0.00 C ATOM 409 O GLU A 28 -14.071 7.263 2.000 1.00 0.00 O ATOM 410 CB GLU A 28 -13.660 6.804 4.846 1.00 0.00 C ATOM 411 CG GLU A 28 -14.565 7.159 6.028 1.00 0.00 C ATOM 412 CD GLU A 28 -15.722 8.032 5.541 1.00 0.00 C ATOM 413 OE1 GLU A 28 -15.487 9.200 5.278 1.00 0.00 O ATOM 414 OE2 GLU A 28 -16.824 7.518 5.441 1.00 0.00 O ATOM 0 H GLU A 28 -12.467 4.932 3.956 1.00 0.00 H new ATOM 0 HA GLU A 28 -15.293 5.432 4.368 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -12.740 6.343 5.205 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -13.375 7.708 4.309 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -14.951 6.250 6.490 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -13.994 7.687 6.791 1.00 0.00 H new ATOM 421 N GLY A 29 -16.092 6.434 2.267 1.00 0.00 N ATOM 422 CA GLY A 29 -16.592 7.120 1.041 1.00 0.00 C ATOM 423 C GLY A 29 -16.404 8.632 1.189 1.00 0.00 C ATOM 424 O GLY A 29 -15.609 9.238 0.498 1.00 0.00 O ATOM 0 H GLY A 29 -16.785 5.872 2.762 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -16.053 6.760 0.165 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -17.645 6.887 0.885 1.00 0.00 H new ATOM 428 N ASN A 30 -17.129 9.244 2.089 1.00 0.00 N ATOM 429 CA ASN A 30 -16.997 10.718 2.293 1.00 0.00 C ATOM 430 C ASN A 30 -17.352 11.465 1.005 1.00 0.00 C ATOM 431 O ASN A 30 -16.515 11.686 0.153 1.00 0.00 O ATOM 432 CB ASN A 30 -15.527 10.949 2.662 1.00 0.00 C ATOM 433 CG ASN A 30 -15.445 11.783 3.943 1.00 0.00 C ATOM 434 OD1 ASN A 30 -16.304 12.601 4.204 1.00 0.00 O ATOM 435 ND2 ASN A 30 -14.440 11.610 4.757 1.00 0.00 N ATOM 0 H ASN A 30 -17.810 8.785 2.694 1.00 0.00 H new ATOM 0 HA ASN A 30 -17.669 11.084 3.069 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -15.023 9.993 2.805 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -15.013 11.462 1.849 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -14.376 12.162 5.613 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -13.719 10.923 4.538 1.00 0.00 H new ATOM 442 N ASP A 31 -18.592 11.857 0.866 1.00 0.00 N ATOM 443 CA ASP A 31 -19.024 12.601 -0.360 1.00 0.00 C ATOM 444 C ASP A 31 -18.027 13.723 -0.692 1.00 0.00 C ATOM 445 O ASP A 31 -17.531 13.796 -1.798 1.00 0.00 O ATOM 446 CB ASP A 31 -20.395 13.186 -0.009 1.00 0.00 C ATOM 447 CG ASP A 31 -21.477 12.500 -0.846 1.00 0.00 C ATOM 448 OD1 ASP A 31 -21.289 12.392 -2.048 1.00 0.00 O ATOM 449 OD2 ASP A 31 -22.472 12.093 -0.272 1.00 0.00 O ATOM 0 H ASP A 31 -19.329 11.694 1.552 1.00 0.00 H new ATOM 0 HA ASP A 31 -19.068 11.953 -1.236 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -20.600 13.047 1.053 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -20.402 14.260 -0.197 1.00 0.00 H new ATOM 454 N PRO A 32 -17.760 14.561 0.281 1.00 0.00 N ATOM 455 CA PRO A 32 -16.805 15.677 0.074 1.00 0.00 C ATOM 456 C PRO A 32 -15.377 15.135 -0.028 1.00 0.00 C ATOM 457 O PRO A 32 -15.168 13.982 -0.349 1.00 0.00 O ATOM 458 CB PRO A 32 -16.987 16.543 1.321 1.00 0.00 C ATOM 459 CG PRO A 32 -17.518 15.613 2.363 1.00 0.00 C ATOM 460 CD PRO A 32 -18.308 14.551 1.645 1.00 0.00 C ATOM 0 HA PRO A 32 -16.981 16.236 -0.845 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -16.042 16.988 1.634 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -17.680 17.363 1.134 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -16.703 15.168 2.934 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -18.148 16.149 3.073 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -18.187 13.576 2.117 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -19.374 14.776 1.648 1.00 0.00 H new ATOM 468 N ILE A 33 -14.395 15.959 0.234 1.00 0.00 N ATOM 469 CA ILE A 33 -12.972 15.499 0.147 1.00 0.00 C ATOM 470 C ILE A 33 -12.803 14.120 0.799 1.00 0.00 C ATOM 471 O ILE A 33 -12.977 13.958 1.992 1.00 0.00 O ATOM 472 CB ILE A 33 -12.166 16.560 0.903 1.00 0.00 C ATOM 473 CG1 ILE A 33 -10.677 16.215 0.832 1.00 0.00 C ATOM 474 CG2 ILE A 33 -12.608 16.601 2.369 1.00 0.00 C ATOM 475 CD1 ILE A 33 -9.852 17.502 0.885 1.00 0.00 C ATOM 0 H ILE A 33 -14.516 16.935 0.506 1.00 0.00 H new ATOM 0 HA ILE A 33 -12.640 15.392 -0.886 1.00 0.00 H new ATOM 0 HB ILE A 33 -12.339 17.535 0.447 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -10.404 15.561 1.661 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -10.462 15.670 -0.088 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -12.032 17.357 2.902 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -13.668 16.848 2.423 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -12.439 15.627 2.827 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -8.791 17.257 0.834 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -10.118 18.139 0.042 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -10.059 18.028 1.817 1.00 0.00 H new ATOM 487 N ASN A 34 -12.473 13.125 0.021 1.00 0.00 N ATOM 488 CA ASN A 34 -12.298 11.757 0.587 1.00 0.00 C ATOM 489 C ASN A 34 -10.866 11.264 0.357 1.00 0.00 C ATOM 490 O ASN A 34 -10.621 10.405 -0.466 1.00 0.00 O ATOM 491 CB ASN A 34 -13.298 10.880 -0.173 1.00 0.00 C ATOM 492 CG ASN A 34 -13.016 10.957 -1.675 1.00 0.00 C ATOM 493 OD1 ASN A 34 -13.163 12.001 -2.280 1.00 0.00 O ATOM 494 ND2 ASN A 34 -12.615 9.888 -2.306 1.00 0.00 N ATOM 0 H ASN A 34 -12.317 13.201 -0.984 1.00 0.00 H new ATOM 0 HA ASN A 34 -12.471 11.733 1.663 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -13.223 9.847 0.168 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -14.316 11.211 0.033 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -12.425 9.928 -3.307 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -12.492 9.012 -1.798 1.00 0.00 H new ATOM 501 N SER A 35 -9.922 11.801 1.081 1.00 0.00 N ATOM 502 CA SER A 35 -8.506 11.364 0.909 1.00 0.00 C ATOM 503 C SER A 35 -8.055 10.542 2.122 1.00 0.00 C ATOM 504 O SER A 35 -6.880 10.296 2.312 1.00 0.00 O ATOM 505 CB SER A 35 -7.696 12.658 0.809 1.00 0.00 C ATOM 506 OG SER A 35 -8.389 13.707 1.475 1.00 0.00 O ATOM 0 H SER A 35 -10.070 12.524 1.785 1.00 0.00 H new ATOM 0 HA SER A 35 -8.375 10.734 0.029 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.711 12.518 1.255 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.537 12.920 -0.237 1.00 0.00 H new ATOM 0 HG SER A 35 -7.868 14.535 1.412 1.00 0.00 H new ATOM 512 N ALA A 36 -8.979 10.121 2.947 1.00 0.00 N ATOM 513 CA ALA A 36 -8.607 9.324 4.146 1.00 0.00 C ATOM 514 C ALA A 36 -8.396 7.855 3.772 1.00 0.00 C ATOM 515 O ALA A 36 -9.167 6.992 4.146 1.00 0.00 O ATOM 516 CB ALA A 36 -9.790 9.470 5.099 1.00 0.00 C ATOM 0 H ALA A 36 -9.978 10.297 2.838 1.00 0.00 H new ATOM 0 HA ALA A 36 -7.675 9.669 4.594 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -9.593 8.908 6.012 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -9.932 10.523 5.344 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -10.691 9.083 4.623 1.00 0.00 H new ATOM 522 N TYR A 37 -7.357 7.567 3.042 1.00 0.00 N ATOM 523 CA TYR A 37 -7.087 6.153 2.645 1.00 0.00 C ATOM 524 C TYR A 37 -5.653 5.767 3.017 1.00 0.00 C ATOM 525 O TYR A 37 -4.802 6.614 3.212 1.00 0.00 O ATOM 526 CB TYR A 37 -7.273 6.117 1.125 1.00 0.00 C ATOM 527 CG TYR A 37 -8.684 6.527 0.761 1.00 0.00 C ATOM 528 CD1 TYR A 37 -9.772 6.081 1.524 1.00 0.00 C ATOM 529 CD2 TYR A 37 -8.903 7.355 -0.348 1.00 0.00 C ATOM 530 CE1 TYR A 37 -11.074 6.461 1.177 1.00 0.00 C ATOM 531 CE2 TYR A 37 -10.204 7.734 -0.693 1.00 0.00 C ATOM 532 CZ TYR A 37 -11.290 7.287 0.070 1.00 0.00 C ATOM 533 OH TYR A 37 -12.574 7.663 -0.271 1.00 0.00 O ATOM 0 H TYR A 37 -6.680 8.249 2.701 1.00 0.00 H new ATOM 0 HA TYR A 37 -7.750 5.451 3.150 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -6.557 6.787 0.648 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -7.070 5.114 0.750 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -9.606 5.444 2.380 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -8.066 7.701 -0.937 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -11.912 6.116 1.765 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -10.371 8.372 -1.548 1.00 0.00 H new ATOM 0 HH TYR A 37 -13.142 7.650 0.528 1.00 0.00 H new ATOM 543 N HIS A 38 -5.378 4.493 3.116 1.00 0.00 N ATOM 544 CA HIS A 38 -4.001 4.048 3.475 1.00 0.00 C ATOM 545 C HIS A 38 -3.492 3.036 2.444 1.00 0.00 C ATOM 546 O HIS A 38 -4.229 2.577 1.596 1.00 0.00 O ATOM 547 CB HIS A 38 -4.116 3.387 4.856 1.00 0.00 C ATOM 548 CG HIS A 38 -5.521 2.901 5.106 1.00 0.00 C ATOM 549 ND1 HIS A 38 -5.870 1.564 4.995 1.00 0.00 N ATOM 550 CD2 HIS A 38 -6.672 3.560 5.462 1.00 0.00 C ATOM 551 CE1 HIS A 38 -7.182 1.462 5.279 1.00 0.00 C ATOM 552 NE2 HIS A 38 -7.719 2.649 5.571 1.00 0.00 N ATOM 0 H HIS A 38 -6.050 3.741 2.963 1.00 0.00 H new ATOM 0 HA HIS A 38 -3.300 4.882 3.490 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -3.421 2.550 4.922 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -3.831 4.100 5.630 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -6.753 4.624 5.632 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -7.733 0.533 5.272 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -8.688 2.846 5.820 1.00 0.00 H new ATOM 560 N TYR A 39 -2.234 2.687 2.514 1.00 0.00 N ATOM 561 CA TYR A 39 -1.677 1.705 1.538 1.00 0.00 C ATOM 562 C TYR A 39 -1.657 0.303 2.153 1.00 0.00 C ATOM 563 O TYR A 39 -1.348 0.130 3.316 1.00 0.00 O ATOM 564 CB TYR A 39 -0.252 2.185 1.255 1.00 0.00 C ATOM 565 CG TYR A 39 -0.199 2.844 -0.102 1.00 0.00 C ATOM 566 CD1 TYR A 39 0.080 2.080 -1.241 1.00 0.00 C ATOM 567 CD2 TYR A 39 -0.432 4.220 -0.222 1.00 0.00 C ATOM 568 CE1 TYR A 39 0.129 2.691 -2.500 1.00 0.00 C ATOM 569 CE2 TYR A 39 -0.383 4.831 -1.480 1.00 0.00 C ATOM 570 CZ TYR A 39 -0.103 4.067 -2.619 1.00 0.00 C ATOM 571 OH TYR A 39 -0.055 4.669 -3.860 1.00 0.00 O ATOM 0 H TYR A 39 -1.570 3.039 3.203 1.00 0.00 H new ATOM 0 HA TYR A 39 -2.274 1.646 0.628 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.065 2.889 2.025 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.439 1.343 1.289 1.00 0.00 H new ATOM 0 HD1 TYR A 39 0.258 1.019 -1.149 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -0.649 4.809 0.656 1.00 0.00 H new ATOM 0 HE1 TYR A 39 0.346 2.102 -3.379 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -0.561 5.892 -1.572 1.00 0.00 H new ATOM 0 HH TYR A 39 -0.240 5.627 -3.766 1.00 0.00 H new ATOM 581 N ARG A 40 -1.983 -0.696 1.380 1.00 0.00 N ATOM 582 CA ARG A 40 -1.984 -2.089 1.914 1.00 0.00 C ATOM 583 C ARG A 40 -1.444 -3.053 0.856 1.00 0.00 C ATOM 584 O ARG A 40 -1.288 -2.697 -0.294 1.00 0.00 O ATOM 585 CB ARG A 40 -3.451 -2.395 2.222 1.00 0.00 C ATOM 586 CG ARG A 40 -4.301 -2.156 0.972 1.00 0.00 C ATOM 587 CD ARG A 40 -5.546 -3.043 1.021 1.00 0.00 C ATOM 588 NE ARG A 40 -5.866 -3.327 -0.405 1.00 0.00 N ATOM 589 CZ ARG A 40 -7.085 -3.645 -0.749 1.00 0.00 C ATOM 590 NH1 ARG A 40 -7.617 -4.754 -0.316 1.00 0.00 N ATOM 591 NH2 ARG A 40 -7.769 -2.853 -1.528 1.00 0.00 N ATOM 0 H ARG A 40 -2.249 -0.608 0.399 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.354 -2.197 2.797 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.555 -3.428 2.552 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -3.801 -1.763 3.038 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.592 -1.107 0.913 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.720 -2.377 0.077 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -5.355 -3.962 1.574 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.373 -2.537 1.519 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.134 -3.273 -1.113 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -7.081 -5.374 0.292 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.569 -5.002 -0.585 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -7.352 -1.987 -1.868 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -8.721 -3.100 -1.797 1.00 0.00 H new ATOM 605 N CYS A 41 -1.164 -4.271 1.235 1.00 0.00 N ATOM 606 CA CYS A 41 -0.638 -5.260 0.253 1.00 0.00 C ATOM 607 C CYS A 41 -1.727 -6.292 -0.060 1.00 0.00 C ATOM 608 O CYS A 41 -2.350 -6.834 0.831 1.00 0.00 O ATOM 609 CB CYS A 41 0.576 -5.937 0.917 1.00 0.00 C ATOM 610 SG CYS A 41 1.040 -5.121 2.473 1.00 0.00 S ATOM 0 H CYS A 41 -1.278 -4.624 2.185 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.347 -4.785 -0.684 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.346 -6.985 1.111 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.423 -5.918 0.231 1.00 0.00 H new ATOM 0 HG CYS A 41 2.010 -4.284 2.252 1.00 0.00 H new ATOM 615 N VAL A 42 -1.975 -6.555 -1.318 1.00 0.00 N ATOM 616 CA VAL A 42 -3.035 -7.529 -1.679 1.00 0.00 C ATOM 617 C VAL A 42 -2.461 -8.684 -2.503 1.00 0.00 C ATOM 618 O VAL A 42 -1.455 -8.547 -3.172 1.00 0.00 O ATOM 619 CB VAL A 42 -4.016 -6.722 -2.524 1.00 0.00 C ATOM 620 CG1 VAL A 42 -4.671 -5.642 -1.662 1.00 0.00 C ATOM 621 CG2 VAL A 42 -3.279 -6.063 -3.694 1.00 0.00 C ATOM 0 H VAL A 42 -1.486 -6.134 -2.108 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.498 -7.975 -0.799 1.00 0.00 H new ATOM 0 HB VAL A 42 -4.783 -7.391 -2.914 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -5.371 -5.067 -2.268 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -5.206 -6.111 -0.836 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.903 -4.977 -1.266 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.986 -5.489 -4.292 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.506 -5.398 -3.309 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.820 -6.833 -4.314 1.00 0.00 H new ATOM 631 N CYS A 43 -3.110 -9.817 -2.469 1.00 0.00 N ATOM 632 CA CYS A 43 -2.632 -10.981 -3.252 1.00 0.00 C ATOM 633 C CYS A 43 -3.778 -11.550 -4.093 1.00 0.00 C ATOM 634 O CYS A 43 -4.593 -12.310 -3.610 1.00 0.00 O ATOM 635 CB CYS A 43 -2.173 -12.002 -2.216 1.00 0.00 C ATOM 636 SG CYS A 43 -1.181 -13.274 -3.036 1.00 0.00 S ATOM 0 H CYS A 43 -3.958 -9.982 -1.926 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.829 -10.714 -3.939 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.587 -11.511 -1.439 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.035 -12.455 -1.727 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.188 -14.359 -2.319 1.00 0.00 H new ATOM 641 N HIS A 44 -3.846 -11.186 -5.344 1.00 0.00 N ATOM 642 CA HIS A 44 -4.942 -11.706 -6.214 1.00 0.00 C ATOM 643 C HIS A 44 -4.360 -12.595 -7.315 1.00 0.00 C ATOM 644 O HIS A 44 -3.161 -12.714 -7.457 1.00 0.00 O ATOM 645 CB HIS A 44 -5.602 -10.468 -6.821 1.00 0.00 C ATOM 646 CG HIS A 44 -6.061 -9.545 -5.725 1.00 0.00 C ATOM 647 ND1 HIS A 44 -6.371 -8.215 -5.960 1.00 0.00 N ATOM 648 CD2 HIS A 44 -6.267 -9.745 -4.382 1.00 0.00 C ATOM 649 CE1 HIS A 44 -6.743 -7.671 -4.786 1.00 0.00 C ATOM 650 NE2 HIS A 44 -6.697 -8.561 -3.791 1.00 0.00 N ATOM 0 H HIS A 44 -3.192 -10.552 -5.802 1.00 0.00 H new ATOM 0 HA HIS A 44 -5.657 -12.310 -5.655 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -4.897 -9.951 -7.472 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -6.450 -10.763 -7.439 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -6.118 -10.680 -3.863 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -7.042 -6.641 -4.664 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -6.927 -8.406 -2.810 1.00 0.00 H new ATOM 658 N ARG A 45 -5.201 -13.222 -8.090 1.00 0.00 N ATOM 659 CA ARG A 45 -4.700 -14.104 -9.178 1.00 0.00 C ATOM 660 C ARG A 45 -4.374 -13.276 -10.424 1.00 0.00 C ATOM 661 O ARG A 45 -4.008 -13.868 -11.426 1.00 0.00 O ATOM 662 CB ARG A 45 -5.842 -15.079 -9.465 1.00 0.00 C ATOM 663 CG ARG A 45 -6.176 -15.873 -8.200 1.00 0.00 C ATOM 664 CD ARG A 45 -7.666 -16.219 -8.193 1.00 0.00 C ATOM 665 NE ARG A 45 -7.742 -17.597 -8.753 1.00 0.00 N ATOM 666 CZ ARG A 45 -8.554 -17.855 -9.743 1.00 0.00 C ATOM 667 NH1 ARG A 45 -8.202 -17.573 -10.966 1.00 0.00 N ATOM 668 NH2 ARG A 45 -9.717 -18.396 -9.506 1.00 0.00 N ATOM 669 OXT ARG A 45 -4.498 -12.064 -10.354 1.00 0.00 O ATOM 0 H ARG A 45 -6.216 -13.161 -8.015 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.785 -14.625 -8.894 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -6.722 -14.533 -9.805 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -5.558 -15.759 -10.268 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -5.580 -16.785 -8.162 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -5.923 -15.290 -7.314 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -8.076 -16.179 -7.184 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -8.238 -15.515 -8.797 1.00 0.00 H new ATOM 0 HE ARG A 45 -7.160 -18.339 -8.364 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -7.292 -17.151 -11.150 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -8.837 -17.775 -11.739 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -9.991 -18.617 -8.549 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -10.352 -18.598 -10.278 1.00 0.00 H new