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 167:sc= -9.55! USER MOD Set 1.2: A 16 CYS SG : rot 172:sc= -7.41! USER MOD Set 1.3: A 20 CYS SG : rot -103:sc= -6.92! USER MOD Set 1.4: A 43 CYS SG : rot 126:sc= -6.95! USER MOD Set 2.1: A 24 GLN :FLIP amide:sc= 0.546 F(o=-1.5,f=1.5) USER MOD Set 2.2: A 39 TYR OH : rot 40:sc= 0.962 USER MOD Set 3.1: A 8 CYS SG : rot -172:sc= -6.63! USER MOD Set 3.2: A 41 CYS SG : rot -92:sc= -6.74! USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.55 USER MOD Single : A 9 THR OG1 : rot -22:sc= 0.885 USER MOD Single : A 10 TYR OH : rot 30:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.275 K(o=-0.27,f=-1.1) 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 30 ASN : amide:sc= -0.574 K(o=-0.57,f=-4.5!) USER MOD Single : A 34 ASN : amide:sc= -0.833 K(o=-0.83,f=-6.4!) USER MOD Single : A 35 SER OG : rot 180:sc= 0.13 USER MOD Single : A 37 TYR OH : rot 97:sc= 0.0603 USER MOD Single : A 38 HIS : no HE2:sc= -4.27 K(o=-4.3,f=-8.1!) USER MOD Single : A 44 HIS : no HD1:sc= -1.78 K(o=-1.8,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 54 N ALA A 5 4.153 4.618 -5.313 1.00 0.00 N ATOM 55 CA ALA A 5 4.084 3.269 -5.943 1.00 0.00 C ATOM 56 C ALA A 5 5.242 2.376 -5.463 1.00 0.00 C ATOM 57 O ALA A 5 5.827 1.662 -6.252 1.00 0.00 O ATOM 58 CB ALA A 5 4.200 3.530 -7.445 1.00 0.00 C ATOM 0 HA ALA A 5 3.163 2.747 -5.682 1.00 0.00 H new ATOM 0 HB1 ALA A 5 4.158 2.583 -7.983 1.00 0.00 H new ATOM 0 HB2 ALA A 5 3.377 4.168 -7.768 1.00 0.00 H new ATOM 0 HB3 ALA A 5 5.148 4.025 -7.656 1.00 0.00 H new ATOM 64 N PRO A 6 5.536 2.430 -4.181 1.00 0.00 N ATOM 65 CA PRO A 6 6.629 1.594 -3.630 1.00 0.00 C ATOM 66 C PRO A 6 6.155 0.147 -3.481 1.00 0.00 C ATOM 67 O PRO A 6 6.944 -0.777 -3.448 1.00 0.00 O ATOM 68 CB PRO A 6 6.899 2.207 -2.261 1.00 0.00 C ATOM 69 CG PRO A 6 5.618 2.873 -1.871 1.00 0.00 C ATOM 70 CD PRO A 6 4.901 3.252 -3.141 1.00 0.00 C ATOM 0 HA PRO A 6 7.515 1.573 -4.265 1.00 0.00 H new ATOM 0 HB2 PRO A 6 7.183 1.444 -1.537 1.00 0.00 H new ATOM 0 HB3 PRO A 6 7.718 2.924 -2.305 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.004 2.202 -1.270 1.00 0.00 H new ATOM 0 HG3 PRO A 6 5.814 3.756 -1.263 1.00 0.00 H new ATOM 0 HD2 PRO A 6 3.833 3.047 -3.070 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.008 4.315 -3.355 1.00 0.00 H new ATOM 78 N THR A 7 4.863 -0.054 -3.387 1.00 0.00 N ATOM 79 CA THR A 7 4.316 -1.434 -3.234 1.00 0.00 C ATOM 80 C THR A 7 4.843 -2.069 -1.945 1.00 0.00 C ATOM 81 O THR A 7 5.890 -1.705 -1.445 1.00 0.00 O ATOM 82 CB THR A 7 4.805 -2.215 -4.454 1.00 0.00 C ATOM 83 OG1 THR A 7 5.098 -1.318 -5.519 1.00 0.00 O ATOM 84 CG2 THR A 7 3.725 -3.201 -4.898 1.00 0.00 C ATOM 0 H THR A 7 4.161 0.686 -3.410 1.00 0.00 H new ATOM 0 HA THR A 7 3.228 -1.433 -3.172 1.00 0.00 H new ATOM 0 HB THR A 7 5.710 -2.762 -4.188 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.412 -1.825 -6.297 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.075 -3.757 -5.768 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.510 -3.896 -4.086 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.818 -2.655 -5.158 1.00 0.00 H new ATOM 92 N CYS A 8 4.127 -3.016 -1.405 1.00 0.00 N ATOM 93 CA CYS A 8 4.583 -3.679 -0.153 1.00 0.00 C ATOM 94 C CYS A 8 5.625 -4.757 -0.473 1.00 0.00 C ATOM 95 O CYS A 8 6.091 -5.455 0.403 1.00 0.00 O ATOM 96 CB CYS A 8 3.325 -4.310 0.443 1.00 0.00 C ATOM 97 SG CYS A 8 3.416 -4.251 2.249 1.00 0.00 S ATOM 0 H CYS A 8 3.243 -3.360 -1.779 1.00 0.00 H new ATOM 0 HA CYS A 8 5.053 -2.978 0.537 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.439 -3.778 0.096 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.229 -5.342 0.107 1.00 0.00 H new ATOM 0 HG CYS A 8 2.438 -4.941 2.756 1.00 0.00 H new ATOM 102 N THR A 9 5.972 -4.906 -1.729 1.00 0.00 N ATOM 103 CA THR A 9 6.967 -5.947 -2.144 1.00 0.00 C ATOM 104 C THR A 9 6.358 -7.319 -1.898 1.00 0.00 C ATOM 105 O THR A 9 5.935 -7.617 -0.808 1.00 0.00 O ATOM 106 CB THR A 9 8.234 -5.737 -1.290 1.00 0.00 C ATOM 107 OG1 THR A 9 8.097 -6.408 -0.045 1.00 0.00 O ATOM 108 CG2 THR A 9 8.470 -4.242 -1.047 1.00 0.00 C ATOM 0 H THR A 9 5.603 -4.343 -2.495 1.00 0.00 H new ATOM 0 HA THR A 9 7.225 -5.871 -3.200 1.00 0.00 H new ATOM 0 HB THR A 9 9.089 -6.147 -1.828 1.00 0.00 H new ATOM 0 HG1 THR A 9 7.147 -6.552 0.146 1.00 0.00 H new ATOM 0 HG21 THR A 9 9.367 -4.109 -0.443 1.00 0.00 H new ATOM 0 HG22 THR A 9 8.597 -3.734 -2.003 1.00 0.00 H new ATOM 0 HG23 THR A 9 7.613 -3.819 -0.522 1.00 0.00 H new ATOM 116 N TYR A 10 6.284 -8.137 -2.916 1.00 0.00 N ATOM 117 CA TYR A 10 5.663 -9.495 -2.774 1.00 0.00 C ATOM 118 C TYR A 10 5.973 -10.142 -1.412 1.00 0.00 C ATOM 119 O TYR A 10 5.183 -10.907 -0.897 1.00 0.00 O ATOM 120 CB TYR A 10 6.263 -10.325 -3.913 1.00 0.00 C ATOM 121 CG TYR A 10 5.681 -11.720 -3.889 1.00 0.00 C ATOM 122 CD1 TYR A 10 6.164 -12.664 -2.975 1.00 0.00 C ATOM 123 CD2 TYR A 10 4.659 -12.068 -4.780 1.00 0.00 C ATOM 124 CE1 TYR A 10 5.625 -13.957 -2.953 1.00 0.00 C ATOM 125 CE2 TYR A 10 4.120 -13.360 -4.758 1.00 0.00 C ATOM 126 CZ TYR A 10 4.603 -14.304 -3.844 1.00 0.00 C ATOM 127 OH TYR A 10 4.071 -15.578 -3.822 1.00 0.00 O ATOM 0 H TYR A 10 6.630 -7.923 -3.851 1.00 0.00 H new ATOM 0 HA TYR A 10 4.576 -9.434 -2.824 1.00 0.00 H new ATOM 0 HB2 TYR A 10 6.054 -9.850 -4.871 1.00 0.00 H new ATOM 0 HB3 TYR A 10 7.347 -10.371 -3.810 1.00 0.00 H new ATOM 0 HD1 TYR A 10 6.952 -12.396 -2.287 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.286 -11.340 -5.485 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.998 -14.686 -2.249 1.00 0.00 H new ATOM 0 HE2 TYR A 10 3.332 -13.628 -5.446 1.00 0.00 H new ATOM 0 HH TYR A 10 4.127 -15.940 -2.913 1.00 0.00 H new ATOM 137 N ASN A 11 7.096 -9.832 -0.812 1.00 0.00 N ATOM 138 CA ASN A 11 7.407 -10.429 0.521 1.00 0.00 C ATOM 139 C ASN A 11 6.286 -10.063 1.489 1.00 0.00 C ATOM 140 O ASN A 11 6.072 -10.716 2.491 1.00 0.00 O ATOM 141 CB ASN A 11 8.731 -9.792 0.955 1.00 0.00 C ATOM 142 CG ASN A 11 9.833 -10.852 0.955 1.00 0.00 C ATOM 143 OD1 ASN A 11 9.598 -11.990 1.314 1.00 0.00 O ATOM 144 ND2 ASN A 11 11.036 -10.527 0.567 1.00 0.00 N ATOM 0 H ASN A 11 7.803 -9.198 -1.184 1.00 0.00 H new ATOM 0 HA ASN A 11 7.488 -11.516 0.495 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.994 -8.979 0.278 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.629 -9.359 1.950 1.00 0.00 H new ATOM 0 HD21 ASN A 11 11.778 -11.227 0.565 1.00 0.00 H new ATOM 0 HD22 ASN A 11 11.234 -9.573 0.266 1.00 0.00 H new ATOM 151 N GLU A 12 5.560 -9.021 1.182 1.00 0.00 N ATOM 152 CA GLU A 12 4.440 -8.600 2.060 1.00 0.00 C ATOM 153 C GLU A 12 3.474 -9.773 2.274 1.00 0.00 C ATOM 154 O GLU A 12 3.092 -10.079 3.386 1.00 0.00 O ATOM 155 CB GLU A 12 3.749 -7.432 1.332 1.00 0.00 C ATOM 156 CG GLU A 12 3.469 -7.787 -0.140 1.00 0.00 C ATOM 157 CD GLU A 12 1.986 -8.113 -0.315 1.00 0.00 C ATOM 158 OE1 GLU A 12 1.399 -8.630 0.622 1.00 0.00 O ATOM 159 OE2 GLU A 12 1.461 -7.843 -1.383 1.00 0.00 O ATOM 0 H GLU A 12 5.699 -8.442 0.354 1.00 0.00 H new ATOM 0 HA GLU A 12 4.785 -8.291 3.047 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.813 -7.188 1.835 1.00 0.00 H new ATOM 0 HB3 GLU A 12 4.379 -6.544 1.382 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.747 -6.953 -0.785 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.077 -8.640 -0.441 1.00 0.00 H new ATOM 166 N CYS A 13 3.093 -10.442 1.216 1.00 0.00 N ATOM 167 CA CYS A 13 2.171 -11.606 1.355 1.00 0.00 C ATOM 168 C CYS A 13 2.870 -12.726 2.128 1.00 0.00 C ATOM 169 O CYS A 13 2.464 -13.097 3.212 1.00 0.00 O ATOM 170 CB CYS A 13 1.889 -12.058 -0.077 1.00 0.00 C ATOM 171 SG CYS A 13 0.666 -10.965 -0.840 1.00 0.00 S ATOM 0 H CYS A 13 3.382 -10.231 0.261 1.00 0.00 H new ATOM 0 HA CYS A 13 1.258 -11.352 1.893 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.811 -12.048 -0.659 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.522 -13.085 -0.078 1.00 0.00 H new ATOM 0 HG CYS A 13 0.641 -11.171 -2.123 1.00 0.00 H new ATOM 176 N ARG A 14 3.927 -13.261 1.569 1.00 0.00 N ATOM 177 CA ARG A 14 4.680 -14.357 2.248 1.00 0.00 C ATOM 178 C ARG A 14 3.721 -15.445 2.746 1.00 0.00 C ATOM 179 O ARG A 14 3.299 -15.442 3.885 1.00 0.00 O ATOM 180 CB ARG A 14 5.386 -13.672 3.417 1.00 0.00 C ATOM 181 CG ARG A 14 6.361 -14.648 4.079 1.00 0.00 C ATOM 182 CD ARG A 14 5.746 -15.200 5.368 1.00 0.00 C ATOM 183 NE ARG A 14 5.789 -16.681 5.212 1.00 0.00 N ATOM 184 CZ ARG A 14 6.811 -17.355 5.664 1.00 0.00 C ATOM 185 NH1 ARG A 14 7.279 -17.107 6.857 1.00 0.00 N ATOM 186 NH2 ARG A 14 7.366 -18.275 4.923 1.00 0.00 N ATOM 0 H ARG A 14 4.303 -12.982 0.663 1.00 0.00 H new ATOM 0 HA ARG A 14 5.383 -14.855 1.580 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.923 -12.791 3.064 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.652 -13.327 4.145 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.592 -15.466 3.396 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.301 -14.143 4.301 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.310 -14.879 6.244 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.723 -14.847 5.500 1.00 0.00 H new ATOM 0 HE ARG A 14 5.020 -17.168 4.752 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.846 -16.387 7.435 1.00 0.00 H new ATOM 0 HH12 ARG A 14 8.078 -17.633 7.211 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.001 -18.467 3.990 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.165 -18.802 5.277 1.00 0.00 H new ATOM 200 N GLY A 15 3.372 -16.369 1.893 1.00 0.00 N ATOM 201 CA GLY A 15 2.440 -17.457 2.304 1.00 0.00 C ATOM 202 C GLY A 15 1.676 -17.960 1.079 1.00 0.00 C ATOM 203 O GLY A 15 1.872 -19.071 0.626 1.00 0.00 O ATOM 0 H GLY A 15 3.693 -16.417 0.926 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.997 -18.275 2.760 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.742 -17.089 3.056 1.00 0.00 H new ATOM 207 N CYS A 16 0.807 -17.148 0.537 1.00 0.00 N ATOM 208 CA CYS A 16 0.030 -17.573 -0.660 1.00 0.00 C ATOM 209 C CYS A 16 0.968 -17.761 -1.858 1.00 0.00 C ATOM 210 O CYS A 16 2.164 -17.907 -1.702 1.00 0.00 O ATOM 211 CB CYS A 16 -0.958 -16.430 -0.911 1.00 0.00 C ATOM 212 SG CYS A 16 -0.059 -14.886 -1.220 1.00 0.00 S ATOM 0 H CYS A 16 0.603 -16.207 0.874 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.481 -18.524 -0.512 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.592 -16.668 -1.765 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.615 -16.311 -0.050 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.895 -13.966 -1.602 1.00 0.00 H new ATOM 217 N ARG A 17 0.435 -17.759 -3.051 1.00 0.00 N ATOM 218 CA ARG A 17 1.298 -17.938 -4.256 1.00 0.00 C ATOM 219 C ARG A 17 0.593 -17.397 -5.504 1.00 0.00 C ATOM 220 O ARG A 17 0.141 -18.146 -6.348 1.00 0.00 O ATOM 221 CB ARG A 17 1.518 -19.449 -4.370 1.00 0.00 C ATOM 222 CG ARG A 17 0.166 -20.166 -4.446 1.00 0.00 C ATOM 223 CD ARG A 17 -0.180 -20.751 -3.074 1.00 0.00 C ATOM 224 NE ARG A 17 -1.642 -21.031 -3.134 1.00 0.00 N ATOM 225 CZ ARG A 17 -2.170 -21.913 -2.330 1.00 0.00 C ATOM 226 NH1 ARG A 17 -1.822 -21.941 -1.073 1.00 0.00 N ATOM 227 NH2 ARG A 17 -3.048 -22.766 -2.783 1.00 0.00 N ATOM 0 H ARG A 17 -0.560 -17.641 -3.243 1.00 0.00 H new ATOM 0 HA ARG A 17 2.240 -17.397 -4.170 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.110 -19.674 -5.258 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.083 -19.809 -3.511 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -0.610 -19.469 -4.762 1.00 0.00 H new ATOM 0 HG3 ARG A 17 0.205 -20.960 -5.192 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.389 -21.660 -2.877 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.055 -20.049 -2.274 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.230 -20.534 -3.803 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -1.137 -21.273 -0.718 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.235 -22.630 -0.445 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.321 -22.743 -3.765 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.461 -23.455 -2.155 1.00 0.00 H new ATOM 241 N TYR A 18 0.503 -16.101 -5.627 1.00 0.00 N ATOM 242 CA TYR A 18 -0.168 -15.506 -6.820 1.00 0.00 C ATOM 243 C TYR A 18 0.448 -14.140 -7.141 1.00 0.00 C ATOM 244 O TYR A 18 1.606 -13.892 -6.868 1.00 0.00 O ATOM 245 CB TYR A 18 -1.637 -15.359 -6.417 1.00 0.00 C ATOM 246 CG TYR A 18 -2.260 -16.727 -6.276 1.00 0.00 C ATOM 247 CD1 TYR A 18 -2.387 -17.552 -7.399 1.00 0.00 C ATOM 248 CD2 TYR A 18 -2.712 -17.166 -5.027 1.00 0.00 C ATOM 249 CE1 TYR A 18 -2.967 -18.820 -7.273 1.00 0.00 C ATOM 250 CE2 TYR A 18 -3.292 -18.434 -4.901 1.00 0.00 C ATOM 251 CZ TYR A 18 -3.420 -19.261 -6.023 1.00 0.00 C ATOM 252 OH TYR A 18 -3.993 -20.511 -5.898 1.00 0.00 O ATOM 0 H TYR A 18 0.865 -15.427 -4.953 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.055 -16.122 -7.712 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.714 -14.814 -5.476 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.174 -14.778 -7.167 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.038 -17.211 -8.362 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.614 -16.528 -4.161 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.065 -19.458 -8.139 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.641 -18.774 -3.937 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.251 -20.661 -4.965 1.00 0.00 H new ATOM 262 N LYS A 19 -0.316 -13.254 -7.720 1.00 0.00 N ATOM 263 CA LYS A 19 0.220 -11.904 -8.062 1.00 0.00 C ATOM 264 C LYS A 19 -0.004 -10.945 -6.890 1.00 0.00 C ATOM 265 O LYS A 19 -1.055 -10.350 -6.756 1.00 0.00 O ATOM 266 CB LYS A 19 -0.583 -11.456 -9.288 1.00 0.00 C ATOM 267 CG LYS A 19 -0.555 -12.552 -10.358 1.00 0.00 C ATOM 268 CD LYS A 19 0.874 -12.727 -10.876 1.00 0.00 C ATOM 269 CE LYS A 19 0.945 -13.965 -11.774 1.00 0.00 C ATOM 270 NZ LYS A 19 2.399 -14.252 -11.920 1.00 0.00 N ATOM 0 H LYS A 19 -1.292 -13.407 -7.972 1.00 0.00 H new ATOM 0 HA LYS A 19 1.291 -11.919 -8.265 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.613 -11.242 -9.001 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.166 -10.533 -9.690 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.919 -13.491 -9.941 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.221 -12.289 -11.180 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.181 -11.842 -11.434 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.565 -12.832 -10.039 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.419 -14.808 -11.326 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.480 -13.778 -12.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.529 -15.089 -12.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.872 -13.435 -12.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.813 -14.433 -10.983 1.00 0.00 H new ATOM 284 N CYS A 20 0.975 -10.798 -6.038 1.00 0.00 N ATOM 285 CA CYS A 20 0.817 -9.885 -4.868 1.00 0.00 C ATOM 286 C CYS A 20 1.082 -8.435 -5.276 1.00 0.00 C ATOM 287 O CYS A 20 1.894 -8.158 -6.139 1.00 0.00 O ATOM 288 CB CYS A 20 1.858 -10.354 -3.854 1.00 0.00 C ATOM 289 SG CYS A 20 1.351 -11.951 -3.169 1.00 0.00 S ATOM 0 H CYS A 20 1.877 -11.270 -6.101 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.194 -9.916 -4.461 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.833 -10.444 -4.332 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.961 -9.619 -3.055 1.00 0.00 H new ATOM 0 HG CYS A 20 0.857 -11.776 -1.980 1.00 0.00 H new ATOM 294 N ARG A 21 0.404 -7.509 -4.655 1.00 0.00 N ATOM 295 CA ARG A 21 0.606 -6.071 -4.989 1.00 0.00 C ATOM 296 C ARG A 21 -0.024 -5.210 -3.899 1.00 0.00 C ATOM 297 O ARG A 21 -0.795 -5.686 -3.092 1.00 0.00 O ATOM 298 CB ARG A 21 -0.111 -5.862 -6.326 1.00 0.00 C ATOM 299 CG ARG A 21 0.922 -5.744 -7.453 1.00 0.00 C ATOM 300 CD ARG A 21 0.587 -4.537 -8.335 1.00 0.00 C ATOM 301 NE ARG A 21 -0.568 -4.974 -9.166 1.00 0.00 N ATOM 302 CZ ARG A 21 -0.903 -4.292 -10.229 1.00 0.00 C ATOM 303 NH1 ARG A 21 -1.031 -2.995 -10.156 1.00 0.00 N ATOM 304 NH2 ARG A 21 -1.109 -4.907 -11.361 1.00 0.00 N ATOM 0 H ARG A 21 -0.286 -7.689 -3.926 1.00 0.00 H new ATOM 0 HA ARG A 21 1.659 -5.798 -5.057 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.785 -6.696 -6.523 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.723 -4.961 -6.285 1.00 0.00 H new ATOM 0 HG2 ARG A 21 1.922 -5.634 -7.033 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.927 -6.655 -8.052 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.331 -3.666 -7.731 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.436 -4.255 -8.957 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.098 -5.806 -8.906 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.870 -2.516 -9.270 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.292 -2.461 -10.985 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.009 -5.921 -11.416 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.371 -4.374 -12.191 1.00 0.00 H new ATOM 318 N ALA A 22 0.299 -3.951 -3.865 1.00 0.00 N ATOM 319 CA ALA A 22 -0.281 -3.069 -2.817 1.00 0.00 C ATOM 320 C ALA A 22 -0.816 -1.783 -3.453 1.00 0.00 C ATOM 321 O ALA A 22 -0.298 -1.313 -4.448 1.00 0.00 O ATOM 322 CB ALA A 22 0.887 -2.782 -1.875 1.00 0.00 C ATOM 0 H ALA A 22 0.938 -3.494 -4.515 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.121 -3.523 -2.292 1.00 0.00 H new ATOM 0 HB1 ALA A 22 0.551 -2.134 -1.065 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.258 -3.719 -1.460 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.687 -2.288 -2.427 1.00 0.00 H new ATOM 328 N GLU A 23 -1.854 -1.216 -2.896 1.00 0.00 N ATOM 329 CA GLU A 23 -2.424 0.032 -3.484 1.00 0.00 C ATOM 330 C GLU A 23 -3.070 0.895 -2.396 1.00 0.00 C ATOM 331 O GLU A 23 -3.426 0.416 -1.338 1.00 0.00 O ATOM 332 CB GLU A 23 -3.484 -0.449 -4.478 1.00 0.00 C ATOM 333 CG GLU A 23 -2.970 -0.269 -5.907 1.00 0.00 C ATOM 334 CD GLU A 23 -3.444 1.079 -6.455 1.00 0.00 C ATOM 335 OE1 GLU A 23 -3.316 2.063 -5.745 1.00 0.00 O ATOM 336 OE2 GLU A 23 -3.927 1.105 -7.575 1.00 0.00 O ATOM 0 H GLU A 23 -2.330 -1.561 -2.063 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.659 0.645 -3.959 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.719 -1.498 -4.295 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.408 0.113 -4.340 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.881 -0.317 -5.922 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.333 -1.079 -6.540 1.00 0.00 H new ATOM 343 N GLN A 24 -3.225 2.168 -2.655 1.00 0.00 N ATOM 344 CA GLN A 24 -3.851 3.067 -1.646 1.00 0.00 C ATOM 345 C GLN A 24 -5.354 2.794 -1.555 1.00 0.00 C ATOM 346 O GLN A 24 -6.020 2.606 -2.555 1.00 0.00 O ATOM 347 CB GLN A 24 -3.594 4.489 -2.154 1.00 0.00 C ATOM 348 CG GLN A 24 -4.205 4.663 -3.549 1.00 0.00 C ATOM 349 CD GLN A 24 -3.182 5.319 -4.480 1.00 0.00 C ATOM 350 OE1 GLN A 24 -2.554 4.586 -5.358 1.00 0.00 O flip ATOM 351 NE2 GLN A 24 -2.951 6.510 -4.406 1.00 0.00 N flip ATOM 0 H GLN A 24 -2.944 2.622 -3.524 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.437 2.913 -0.649 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.027 5.214 -1.465 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -2.522 4.683 -2.190 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.507 3.695 -3.948 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.104 5.277 -3.489 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.442 7.083 -3.720 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -2.266 6.936 -5.030 1.00 0.00 H new ATOM 360 N VAL A 25 -5.892 2.771 -0.366 1.00 0.00 N ATOM 361 CA VAL A 25 -7.352 2.511 -0.215 1.00 0.00 C ATOM 362 C VAL A 25 -8.016 3.647 0.568 1.00 0.00 C ATOM 363 O VAL A 25 -7.395 4.262 1.412 1.00 0.00 O ATOM 364 CB VAL A 25 -7.470 1.192 0.558 1.00 0.00 C ATOM 365 CG1 VAL A 25 -7.628 0.040 -0.431 1.00 0.00 C ATOM 366 CG2 VAL A 25 -6.225 0.952 1.423 1.00 0.00 C ATOM 0 H VAL A 25 -5.385 2.921 0.506 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.849 2.452 -1.183 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.341 1.248 1.211 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.712 -0.900 0.115 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -8.526 0.194 -1.029 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.758 0.002 -1.087 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.332 0.010 1.962 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.342 0.907 0.785 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.115 1.768 2.137 1.00 0.00 H new ATOM 376 N PRO A 26 -9.266 3.888 0.263 1.00 0.00 N ATOM 377 CA PRO A 26 -10.016 4.963 0.951 1.00 0.00 C ATOM 378 C PRO A 26 -10.405 4.521 2.364 1.00 0.00 C ATOM 379 O PRO A 26 -10.455 3.344 2.665 1.00 0.00 O ATOM 380 CB PRO A 26 -11.256 5.153 0.082 1.00 0.00 C ATOM 381 CG PRO A 26 -11.445 3.845 -0.619 1.00 0.00 C ATOM 382 CD PRO A 26 -10.090 3.198 -0.740 1.00 0.00 C ATOM 0 HA PRO A 26 -9.439 5.881 1.066 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -12.127 5.405 0.687 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -11.117 5.966 -0.631 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -12.127 3.205 -0.060 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -11.887 3.998 -1.604 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -10.142 2.127 -0.543 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -9.680 3.319 -1.743 1.00 0.00 H new ATOM 390 N VAL A 27 -10.685 5.456 3.234 1.00 0.00 N ATOM 391 CA VAL A 27 -11.073 5.089 4.628 1.00 0.00 C ATOM 392 C VAL A 27 -11.620 6.313 5.369 1.00 0.00 C ATOM 393 O VAL A 27 -12.570 6.221 6.122 1.00 0.00 O ATOM 394 CB VAL A 27 -9.781 4.591 5.283 1.00 0.00 C ATOM 395 CG1 VAL A 27 -8.759 5.729 5.351 1.00 0.00 C ATOM 396 CG2 VAL A 27 -10.087 4.097 6.698 1.00 0.00 C ATOM 0 H VAL A 27 -10.662 6.457 3.040 1.00 0.00 H new ATOM 0 HA VAL A 27 -11.857 4.332 4.652 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.369 3.775 4.690 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.843 5.368 5.818 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.538 6.081 4.343 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -9.167 6.550 5.940 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.169 3.742 7.166 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -10.502 4.915 7.287 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -10.809 3.282 6.651 1.00 0.00 H new ATOM 406 N GLU A 28 -11.020 7.456 5.168 1.00 0.00 N ATOM 407 CA GLU A 28 -11.496 8.682 5.864 1.00 0.00 C ATOM 408 C GLU A 28 -12.477 9.454 4.981 1.00 0.00 C ATOM 409 O GLU A 28 -12.437 10.667 4.907 1.00 0.00 O ATOM 410 CB GLU A 28 -10.235 9.508 6.122 1.00 0.00 C ATOM 411 CG GLU A 28 -10.266 10.066 7.549 1.00 0.00 C ATOM 412 CD GLU A 28 -9.161 9.412 8.381 1.00 0.00 C ATOM 413 OE1 GLU A 28 -9.290 8.236 8.681 1.00 0.00 O ATOM 414 OE2 GLU A 28 -8.205 10.097 8.703 1.00 0.00 O ATOM 0 H GLU A 28 -10.220 7.592 4.550 1.00 0.00 H new ATOM 0 HA GLU A 28 -12.026 8.449 6.788 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -9.349 8.889 5.982 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -10.170 10.325 5.403 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -10.129 11.147 7.530 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -11.238 9.876 8.004 1.00 0.00 H new ATOM 421 N GLY A 29 -13.358 8.760 4.317 1.00 0.00 N ATOM 422 CA GLY A 29 -14.346 9.447 3.444 1.00 0.00 C ATOM 423 C GLY A 29 -15.452 10.053 4.310 1.00 0.00 C ATOM 424 O GLY A 29 -15.989 9.403 5.185 1.00 0.00 O ATOM 0 H GLY A 29 -13.436 7.743 4.342 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -13.854 10.228 2.863 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -14.772 8.740 2.732 1.00 0.00 H new ATOM 428 N ASN A 30 -15.794 11.293 4.077 1.00 0.00 N ATOM 429 CA ASN A 30 -16.864 11.930 4.893 1.00 0.00 C ATOM 430 C ASN A 30 -17.304 13.255 4.269 1.00 0.00 C ATOM 431 O ASN A 30 -18.430 13.407 3.838 1.00 0.00 O ATOM 432 CB ASN A 30 -16.231 12.166 6.266 1.00 0.00 C ATOM 433 CG ASN A 30 -17.315 12.575 7.265 1.00 0.00 C ATOM 434 OD1 ASN A 30 -18.227 13.302 6.927 1.00 0.00 O ATOM 435 ND2 ASN A 30 -17.254 12.134 8.493 1.00 0.00 N ATOM 0 H ASN A 30 -15.380 11.888 3.360 1.00 0.00 H new ATOM 0 HA ASN A 30 -17.755 11.305 4.955 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -15.730 11.260 6.608 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -15.471 12.945 6.199 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -17.972 12.400 9.167 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -16.488 11.523 8.778 1.00 0.00 H new ATOM 442 N ASP A 31 -16.422 14.208 4.222 1.00 0.00 N ATOM 443 CA ASP A 31 -16.769 15.535 3.631 1.00 0.00 C ATOM 444 C ASP A 31 -15.565 16.486 3.707 1.00 0.00 C ATOM 445 O ASP A 31 -15.116 16.987 2.695 1.00 0.00 O ATOM 446 CB ASP A 31 -17.933 16.069 4.474 1.00 0.00 C ATOM 447 CG ASP A 31 -19.224 16.023 3.654 1.00 0.00 C ATOM 448 OD1 ASP A 31 -19.294 16.721 2.656 1.00 0.00 O ATOM 449 OD2 ASP A 31 -20.122 15.292 4.039 1.00 0.00 O ATOM 0 H ASP A 31 -15.466 14.129 4.569 1.00 0.00 H new ATOM 0 HA ASP A 31 -17.041 15.452 2.579 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -18.044 15.472 5.379 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -17.727 17.092 4.790 1.00 0.00 H new ATOM 454 N PRO A 32 -15.078 16.707 4.904 1.00 0.00 N ATOM 455 CA PRO A 32 -13.914 17.610 5.089 1.00 0.00 C ATOM 456 C PRO A 32 -12.641 16.959 4.541 1.00 0.00 C ATOM 457 O PRO A 32 -12.697 16.022 3.767 1.00 0.00 O ATOM 458 CB PRO A 32 -13.833 17.790 6.604 1.00 0.00 C ATOM 459 CG PRO A 32 -14.493 16.576 7.170 1.00 0.00 C ATOM 460 CD PRO A 32 -15.548 16.151 6.182 1.00 0.00 C ATOM 0 HA PRO A 32 -14.018 18.558 4.562 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -12.798 17.869 6.938 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -14.341 18.701 6.922 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -13.766 15.779 7.326 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -14.939 16.796 8.140 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -15.639 15.066 6.136 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -16.529 16.542 6.452 1.00 0.00 H new ATOM 468 N ILE A 33 -11.493 17.449 4.933 1.00 0.00 N ATOM 469 CA ILE A 33 -10.212 16.862 4.433 1.00 0.00 C ATOM 470 C ILE A 33 -10.199 15.340 4.639 1.00 0.00 C ATOM 471 O ILE A 33 -10.144 14.853 5.751 1.00 0.00 O ATOM 472 CB ILE A 33 -9.114 17.534 5.267 1.00 0.00 C ATOM 473 CG1 ILE A 33 -7.742 17.004 4.836 1.00 0.00 C ATOM 474 CG2 ILE A 33 -9.332 17.233 6.753 1.00 0.00 C ATOM 475 CD1 ILE A 33 -7.095 17.990 3.861 1.00 0.00 C ATOM 0 H ILE A 33 -11.387 18.231 5.579 1.00 0.00 H new ATOM 0 HA ILE A 33 -10.072 17.031 3.365 1.00 0.00 H new ATOM 0 HB ILE A 33 -9.155 18.611 5.107 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -7.103 16.867 5.708 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -7.850 16.028 4.364 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -8.549 17.713 7.340 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -10.304 17.616 7.063 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -9.298 16.156 6.915 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -6.119 17.612 3.555 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -7.731 18.104 2.983 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -6.973 18.957 4.349 1.00 0.00 H new ATOM 487 N ASN A 34 -10.246 14.592 3.569 1.00 0.00 N ATOM 488 CA ASN A 34 -10.234 13.103 3.692 1.00 0.00 C ATOM 489 C ASN A 34 -9.060 12.517 2.900 1.00 0.00 C ATOM 490 O ASN A 34 -9.068 11.361 2.529 1.00 0.00 O ATOM 491 CB ASN A 34 -11.566 12.635 3.098 1.00 0.00 C ATOM 492 CG ASN A 34 -11.737 13.206 1.687 1.00 0.00 C ATOM 493 OD1 ASN A 34 -10.768 13.506 1.018 1.00 0.00 O ATOM 494 ND2 ASN A 34 -12.939 13.366 1.203 1.00 0.00 N ATOM 0 H ASN A 34 -10.292 14.947 2.614 1.00 0.00 H new ATOM 0 HA ASN A 34 -10.117 12.779 4.726 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -11.597 11.546 3.065 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -12.391 12.958 3.733 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -13.064 13.743 0.263 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -13.753 13.114 1.764 1.00 0.00 H new ATOM 501 N SER A 35 -8.052 13.308 2.639 1.00 0.00 N ATOM 502 CA SER A 35 -6.879 12.797 1.872 1.00 0.00 C ATOM 503 C SER A 35 -6.110 11.755 2.692 1.00 0.00 C ATOM 504 O SER A 35 -5.272 11.044 2.172 1.00 0.00 O ATOM 505 CB SER A 35 -6.007 14.025 1.610 1.00 0.00 C ATOM 506 OG SER A 35 -6.150 14.947 2.684 1.00 0.00 O ATOM 0 H SER A 35 -7.991 14.285 2.924 1.00 0.00 H new ATOM 0 HA SER A 35 -7.180 12.306 0.947 1.00 0.00 H new ATOM 0 HB2 SER A 35 -4.963 13.728 1.508 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.297 14.496 0.671 1.00 0.00 H new ATOM 0 HG SER A 35 -5.590 15.733 2.517 1.00 0.00 H new ATOM 512 N ALA A 36 -6.382 11.661 3.969 1.00 0.00 N ATOM 513 CA ALA A 36 -5.661 10.666 4.816 1.00 0.00 C ATOM 514 C ALA A 36 -5.894 9.248 4.287 1.00 0.00 C ATOM 515 O ALA A 36 -6.819 8.570 4.688 1.00 0.00 O ATOM 516 CB ALA A 36 -6.263 10.819 6.214 1.00 0.00 C ATOM 0 H ALA A 36 -7.071 12.230 4.460 1.00 0.00 H new ATOM 0 HA ALA A 36 -4.584 10.833 4.815 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -5.782 10.118 6.896 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -6.104 11.837 6.569 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -7.332 10.611 6.174 1.00 0.00 H new ATOM 522 N TYR A 37 -5.059 8.798 3.389 1.00 0.00 N ATOM 523 CA TYR A 37 -5.226 7.424 2.832 1.00 0.00 C ATOM 524 C TYR A 37 -3.969 6.594 3.107 1.00 0.00 C ATOM 525 O TYR A 37 -2.872 7.114 3.156 1.00 0.00 O ATOM 526 CB TYR A 37 -5.419 7.627 1.328 1.00 0.00 C ATOM 527 CG TYR A 37 -6.760 8.276 1.067 1.00 0.00 C ATOM 528 CD1 TYR A 37 -7.924 7.741 1.636 1.00 0.00 C ATOM 529 CD2 TYR A 37 -6.840 9.411 0.251 1.00 0.00 C ATOM 530 CE1 TYR A 37 -9.164 8.342 1.389 1.00 0.00 C ATOM 531 CE2 TYR A 37 -8.081 10.011 0.003 1.00 0.00 C ATOM 532 CZ TYR A 37 -9.242 9.476 0.573 1.00 0.00 C ATOM 533 OH TYR A 37 -10.466 10.066 0.328 1.00 0.00 O ATOM 0 H TYR A 37 -4.268 9.323 3.017 1.00 0.00 H new ATOM 0 HA TYR A 37 -6.065 6.892 3.280 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -4.619 8.251 0.930 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.362 6.669 0.812 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -7.864 6.865 2.265 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -5.944 9.824 -0.188 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -10.061 7.930 1.828 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -8.142 10.886 -0.628 1.00 0.00 H new ATOM 0 HH TYR A 37 -10.598 10.815 0.947 1.00 0.00 H new ATOM 543 N HIS A 38 -4.120 5.309 3.288 1.00 0.00 N ATOM 544 CA HIS A 38 -2.934 4.449 3.561 1.00 0.00 C ATOM 545 C HIS A 38 -2.710 3.465 2.415 1.00 0.00 C ATOM 546 O HIS A 38 -3.452 3.430 1.454 1.00 0.00 O ATOM 547 CB HIS A 38 -3.254 3.684 4.850 1.00 0.00 C ATOM 548 CG HIS A 38 -4.714 3.320 4.909 1.00 0.00 C ATOM 549 ND1 HIS A 38 -5.209 2.157 4.344 1.00 0.00 N ATOM 550 CD2 HIS A 38 -5.795 3.957 5.466 1.00 0.00 C ATOM 551 CE1 HIS A 38 -6.535 2.129 4.571 1.00 0.00 C ATOM 552 NE2 HIS A 38 -6.944 3.202 5.251 1.00 0.00 N ATOM 0 H HIS A 38 -5.014 4.819 3.258 1.00 0.00 H new ATOM 0 HA HIS A 38 -2.028 5.047 3.659 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -2.647 2.780 4.902 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -2.992 4.294 5.715 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -4.667 1.450 3.846 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -5.759 4.900 5.991 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -7.189 1.335 4.243 1.00 0.00 H new ATOM 560 N TYR A 39 -1.692 2.657 2.524 1.00 0.00 N ATOM 561 CA TYR A 39 -1.406 1.657 1.458 1.00 0.00 C ATOM 562 C TYR A 39 -1.434 0.249 2.056 1.00 0.00 C ATOM 563 O TYR A 39 -0.941 0.020 3.144 1.00 0.00 O ATOM 564 CB TYR A 39 0.000 1.998 0.958 1.00 0.00 C ATOM 565 CG TYR A 39 -0.087 2.712 -0.370 1.00 0.00 C ATOM 566 CD1 TYR A 39 -0.218 1.976 -1.554 1.00 0.00 C ATOM 567 CD2 TYR A 39 -0.032 4.110 -0.418 1.00 0.00 C ATOM 568 CE1 TYR A 39 -0.296 2.638 -2.785 1.00 0.00 C ATOM 569 CE2 TYR A 39 -0.109 4.773 -1.649 1.00 0.00 C ATOM 570 CZ TYR A 39 -0.241 4.036 -2.833 1.00 0.00 C ATOM 571 OH TYR A 39 -0.318 4.688 -4.047 1.00 0.00 O ATOM 0 H TYR A 39 -1.042 2.647 3.310 1.00 0.00 H new ATOM 0 HA TYR A 39 -2.138 1.684 0.651 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.512 2.627 1.686 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.589 1.087 0.853 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -0.259 0.897 -1.517 1.00 0.00 H new ATOM 0 HD2 TYR A 39 0.070 4.678 0.495 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -0.399 2.070 -3.698 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -0.067 5.852 -1.686 1.00 0.00 H new ATOM 0 HH TYR A 39 -0.986 4.248 -4.613 1.00 0.00 H new ATOM 581 N ARG A 40 -2.008 -0.694 1.362 1.00 0.00 N ATOM 582 CA ARG A 40 -2.066 -2.084 1.901 1.00 0.00 C ATOM 583 C ARG A 40 -1.540 -3.075 0.862 1.00 0.00 C ATOM 584 O ARG A 40 -1.388 -2.749 -0.298 1.00 0.00 O ATOM 585 CB ARG A 40 -3.546 -2.345 2.197 1.00 0.00 C ATOM 586 CG ARG A 40 -4.397 -1.924 0.997 1.00 0.00 C ATOM 587 CD ARG A 40 -5.738 -2.664 1.029 1.00 0.00 C ATOM 588 NE ARG A 40 -5.796 -3.415 -0.256 1.00 0.00 N ATOM 589 CZ ARG A 40 -6.950 -3.683 -0.804 1.00 0.00 C ATOM 590 NH1 ARG A 40 -7.957 -4.053 -0.061 1.00 0.00 N ATOM 591 NH2 ARG A 40 -7.096 -3.583 -2.098 1.00 0.00 N ATOM 0 H ARG A 40 -2.439 -0.564 0.447 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.452 -2.203 2.793 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.702 -3.402 2.412 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -3.852 -1.790 3.084 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.564 -0.847 1.018 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.870 -2.147 0.069 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -5.796 -3.339 1.883 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.571 -1.967 1.116 1.00 0.00 H new ATOM 0 HE ARG A 40 -4.934 -3.720 -0.708 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -7.843 -4.133 0.949 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.858 -4.262 -0.491 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.309 -3.296 -2.679 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -7.997 -3.792 -2.527 1.00 0.00 H new ATOM 605 N CYS A 41 -1.261 -4.281 1.273 1.00 0.00 N ATOM 606 CA CYS A 41 -0.739 -5.298 0.323 1.00 0.00 C ATOM 607 C CYS A 41 -1.790 -6.396 0.116 1.00 0.00 C ATOM 608 O CYS A 41 -2.360 -6.904 1.061 1.00 0.00 O ATOM 609 CB CYS A 41 0.532 -5.881 0.971 1.00 0.00 C ATOM 610 SG CYS A 41 0.972 -5.005 2.501 1.00 0.00 S ATOM 0 H CYS A 41 -1.374 -4.606 2.233 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.516 -4.866 -0.652 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.377 -6.938 1.189 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.361 -5.819 0.266 1.00 0.00 H new ATOM 0 HG CYS A 41 1.802 -4.043 2.227 1.00 0.00 H new ATOM 615 N VAL A 42 -2.057 -6.757 -1.113 1.00 0.00 N ATOM 616 CA VAL A 42 -3.078 -7.808 -1.378 1.00 0.00 C ATOM 617 C VAL A 42 -2.497 -8.907 -2.274 1.00 0.00 C ATOM 618 O VAL A 42 -1.531 -8.697 -2.982 1.00 0.00 O ATOM 619 CB VAL A 42 -4.217 -7.083 -2.096 1.00 0.00 C ATOM 620 CG1 VAL A 42 -5.108 -6.383 -1.069 1.00 0.00 C ATOM 621 CG2 VAL A 42 -3.656 -6.044 -3.075 1.00 0.00 C ATOM 0 H VAL A 42 -1.610 -6.368 -1.943 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.413 -8.292 -0.461 1.00 0.00 H new ATOM 0 HB VAL A 42 -4.802 -7.815 -2.653 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -5.919 -5.867 -1.583 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -5.524 -7.122 -0.384 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -4.517 -5.660 -0.507 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -4.479 -5.537 -3.578 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.059 -5.314 -2.528 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.030 -6.542 -3.815 1.00 0.00 H new ATOM 631 N CYS A 43 -3.080 -10.078 -2.246 1.00 0.00 N ATOM 632 CA CYS A 43 -2.570 -11.189 -3.089 1.00 0.00 C ATOM 633 C CYS A 43 -3.610 -11.595 -4.137 1.00 0.00 C ATOM 634 O CYS A 43 -4.415 -12.479 -3.914 1.00 0.00 O ATOM 635 CB CYS A 43 -2.318 -12.343 -2.119 1.00 0.00 C ATOM 636 SG CYS A 43 -1.508 -13.701 -3.001 1.00 0.00 S ATOM 0 H CYS A 43 -3.891 -10.309 -1.671 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.669 -10.903 -3.633 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.693 -12.008 -1.292 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.260 -12.684 -1.689 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.415 -14.031 -2.379 1.00 0.00 H new ATOM 641 N HIS A 44 -3.596 -10.965 -5.281 1.00 0.00 N ATOM 642 CA HIS A 44 -4.579 -11.327 -6.345 1.00 0.00 C ATOM 643 C HIS A 44 -3.931 -12.282 -7.348 1.00 0.00 C ATOM 644 O HIS A 44 -2.751 -12.563 -7.277 1.00 0.00 O ATOM 645 CB HIS A 44 -4.949 -10.010 -7.030 1.00 0.00 C ATOM 646 CG HIS A 44 -5.510 -9.050 -6.017 1.00 0.00 C ATOM 647 ND1 HIS A 44 -5.448 -7.676 -6.187 1.00 0.00 N ATOM 648 CD2 HIS A 44 -6.151 -9.252 -4.820 1.00 0.00 C ATOM 649 CE1 HIS A 44 -6.036 -7.109 -5.118 1.00 0.00 C ATOM 650 NE2 HIS A 44 -6.483 -8.024 -4.254 1.00 0.00 N ATOM 0 H HIS A 44 -2.948 -10.216 -5.525 1.00 0.00 H new ATOM 0 HA HIS A 44 -5.457 -11.827 -5.936 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -4.069 -9.577 -7.507 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -5.681 -10.192 -7.817 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -6.365 -10.216 -4.384 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -6.135 -6.043 -4.976 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -6.964 -7.859 -3.370 1.00 0.00 H new ATOM 658 N ARG A 45 -4.693 -12.784 -8.280 1.00 0.00 N ATOM 659 CA ARG A 45 -4.125 -13.719 -9.286 1.00 0.00 C ATOM 660 C ARG A 45 -3.879 -12.991 -10.610 1.00 0.00 C ATOM 661 O ARG A 45 -4.112 -11.794 -10.656 1.00 0.00 O ATOM 662 CB ARG A 45 -5.182 -14.811 -9.459 1.00 0.00 C ATOM 663 CG ARG A 45 -5.360 -15.571 -8.141 1.00 0.00 C ATOM 664 CD ARG A 45 -6.716 -15.221 -7.519 1.00 0.00 C ATOM 665 NE ARG A 45 -7.328 -16.533 -7.169 1.00 0.00 N ATOM 666 CZ ARG A 45 -8.040 -16.653 -6.081 1.00 0.00 C ATOM 667 NH1 ARG A 45 -7.449 -16.757 -4.923 1.00 0.00 N ATOM 668 NH2 ARG A 45 -9.343 -16.667 -6.152 1.00 0.00 N ATOM 669 OXT ARG A 45 -3.464 -13.643 -11.554 1.00 0.00 O ATOM 0 H ARG A 45 -5.688 -12.585 -8.387 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.166 -14.130 -8.970 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -6.130 -14.368 -9.765 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -4.882 -15.499 -10.249 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -5.297 -16.645 -8.318 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -4.556 -15.314 -7.451 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -6.595 -14.593 -6.636 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -7.341 -14.668 -8.220 1.00 0.00 H new ATOM 0 HE ARG A 45 -7.191 -17.338 -7.780 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -6.431 -16.745 -4.867 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -8.005 -16.851 -4.073 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -9.805 -16.584 -7.057 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -9.899 -16.761 -5.302 1.00 0.00 H new