USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 258 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 31 CYS SG : rot -57:sc= 0.37 USER MOD Set 1.2: A 34 CYS SG : rot -139:sc= -0.518 USER MOD Set 1.3: A 48 HIS : no HD1:sc= -2.33 K(o=-3.1,f=-6.4) USER MOD Set 1.4: A 50 CYS SG : rot -120:sc= -0.664 USER MOD Set 2.1: A 20 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 49 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Set 3.1: A 18 CYS SG : rot 174:sc= 0.252 USER MOD Set 3.2: A 21 CYS SG : rot -115:sc= -0.635 USER MOD Set 3.3: A 23 GLN : amide:sc= 0.232 K(o=-0.39,f=-1.8) USER MOD Set 3.4: A 39 CYS SG : rot 171:sc= 0.0882 USER MOD Set 3.5: A 42 HIS : no HD1:sc= -0.325 X(o=-0.39,f=-0.38) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HE2:sc= -0.874 K(o=-0.87,f=-4.6!) USER MOD Single : A 30 HIS : no HD1:sc= -0.274 X(o=-0.27,f=-0.011) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 LYS NZ :NH3+ -142:sc= 1.4 (180deg=-0.434) USER MOD ----------------------------------------------------------------- ATOM 65 N GLY A 15 3.611 6.086 -7.288 1.00 23.13 N ATOM 66 CA GLY A 15 4.380 6.880 -8.229 1.00 31.45 C ATOM 67 C GLY A 15 4.464 6.235 -9.598 1.00 11.10 C ATOM 68 O GLY A 15 4.644 5.022 -9.712 1.00 55.51 O ATOM 0 HA2 GLY A 15 3.927 7.867 -8.323 1.00 31.45 H new ATOM 0 HA3 GLY A 15 5.387 7.028 -7.838 1.00 31.45 H new ATOM 72 N LYS A 16 4.332 7.047 -10.641 1.00 40.23 N ATOM 73 CA LYS A 16 4.393 6.550 -12.011 1.00 3.32 C ATOM 74 C LYS A 16 5.730 6.900 -12.657 1.00 52.42 C ATOM 75 O LYS A 16 6.228 8.017 -12.512 1.00 14.34 O ATOM 76 CB LYS A 16 3.246 7.134 -12.839 1.00 30.44 C ATOM 77 CG LYS A 16 2.310 6.081 -13.407 1.00 51.11 C ATOM 78 CD LYS A 16 2.996 5.240 -14.470 1.00 63.10 C ATOM 79 CE LYS A 16 2.581 3.779 -14.379 1.00 4.41 C ATOM 80 NZ LYS A 16 3.759 2.874 -14.271 1.00 13.05 N ATOM 0 H LYS A 16 4.182 8.053 -10.564 1.00 40.23 H new ATOM 0 HA LYS A 16 4.296 5.465 -11.982 1.00 3.32 H new ATOM 0 HB2 LYS A 16 2.672 7.821 -12.217 1.00 30.44 H new ATOM 0 HB3 LYS A 16 3.662 7.719 -13.659 1.00 30.44 H new ATOM 0 HG2 LYS A 16 1.957 5.435 -12.603 1.00 51.11 H new ATOM 0 HG3 LYS A 16 1.433 6.566 -13.835 1.00 51.11 H new ATOM 0 HD2 LYS A 16 2.749 5.629 -15.458 1.00 63.10 H new ATOM 0 HD3 LYS A 16 4.077 5.320 -14.357 1.00 63.10 H new ATOM 0 HE2 LYS A 16 1.934 3.638 -13.513 1.00 4.41 H new ATOM 0 HE3 LYS A 16 1.997 3.512 -15.260 1.00 4.41 H new ATOM 0 HZ1 LYS A 16 3.435 1.888 -14.211 1.00 13.05 H new ATOM 0 HZ2 LYS A 16 4.363 2.989 -15.109 1.00 13.05 H new ATOM 0 HZ3 LYS A 16 4.303 3.112 -13.417 1.00 13.05 H new ATOM 94 N HIS A 17 6.306 5.940 -13.373 1.00 33.41 N ATOM 95 CA HIS A 17 7.584 6.148 -14.044 1.00 20.32 C ATOM 96 C HIS A 17 7.375 6.675 -15.460 1.00 72.22 C ATOM 97 O HIS A 17 6.490 6.213 -16.181 1.00 62.45 O ATOM 98 CB HIS A 17 8.381 4.843 -14.085 1.00 13.41 C ATOM 99 CG HIS A 17 8.378 4.098 -12.786 1.00 12.54 C ATOM 100 ND1 HIS A 17 7.296 3.370 -12.338 1.00 12.41 N ATOM 101 CD2 HIS A 17 9.334 3.970 -11.836 1.00 43.35 C ATOM 102 CE1 HIS A 17 7.586 2.828 -11.169 1.00 21.01 C ATOM 103 NE2 HIS A 17 8.818 3.176 -10.842 1.00 53.33 N ATOM 0 H HIS A 17 5.908 5.010 -13.504 1.00 33.41 H new ATOM 0 HA HIS A 17 8.146 6.891 -13.478 1.00 20.32 H new ATOM 0 HB2 HIS A 17 7.970 4.200 -14.864 1.00 13.41 H new ATOM 0 HB3 HIS A 17 9.411 5.065 -14.365 1.00 13.41 H new ATOM 0 HD1 HIS A 17 6.410 3.266 -12.832 1.00 12.41 H new ATOM 0 HD2 HIS A 17 10.320 4.411 -11.856 1.00 43.35 H new ATOM 0 HE1 HIS A 17 6.928 2.206 -10.580 1.00 21.01 H new ATOM 111 N CYS A 18 8.194 7.645 -15.852 1.00 54.12 N ATOM 112 CA CYS A 18 8.098 8.236 -17.181 1.00 43.53 C ATOM 113 C CYS A 18 8.101 7.156 -18.259 1.00 22.01 C ATOM 114 O CYS A 18 8.749 6.120 -18.112 1.00 42.21 O ATOM 115 CB CYS A 18 9.257 9.208 -17.414 1.00 60.15 C ATOM 116 SG CYS A 18 9.043 10.285 -18.868 1.00 10.54 S ATOM 0 H CYS A 18 8.932 8.038 -15.268 1.00 54.12 H new ATOM 0 HA CYS A 18 7.156 8.782 -17.242 1.00 43.53 H new ATOM 0 HB2 CYS A 18 9.378 9.831 -16.528 1.00 60.15 H new ATOM 0 HB3 CYS A 18 10.178 8.637 -17.530 1.00 60.15 H new ATOM 0 HG CYS A 18 10.008 11.155 -18.910 1.00 10.54 H new ATOM 121 N ALA A 19 7.372 7.406 -19.342 1.00 3.13 N ATOM 122 CA ALA A 19 7.292 6.457 -20.445 1.00 24.32 C ATOM 123 C ALA A 19 8.281 6.814 -21.549 1.00 63.03 C ATOM 124 O ALA A 19 8.158 6.347 -22.682 1.00 34.33 O ATOM 125 CB ALA A 19 5.876 6.408 -20.998 1.00 33.03 C ATOM 0 H ALA A 19 6.828 8.258 -19.479 1.00 3.13 H new ATOM 0 HA ALA A 19 7.555 5.471 -20.063 1.00 24.32 H new ATOM 0 HB1 ALA A 19 5.831 5.695 -21.821 1.00 33.03 H new ATOM 0 HB2 ALA A 19 5.189 6.097 -20.211 1.00 33.03 H new ATOM 0 HB3 ALA A 19 5.592 7.397 -21.358 1.00 33.03 H new ATOM 131 N TYR A 20 9.262 7.645 -21.213 1.00 34.10 N ATOM 132 CA TYR A 20 10.270 8.067 -22.178 1.00 1.35 C ATOM 133 C TYR A 20 11.674 7.910 -21.602 1.00 2.12 C ATOM 134 O TYR A 20 12.572 7.381 -22.258 1.00 52.12 O ATOM 135 CB TYR A 20 10.035 9.522 -22.589 1.00 23.24 C ATOM 136 CG TYR A 20 10.636 9.877 -23.930 1.00 22.51 C ATOM 137 CD1 TYR A 20 11.978 10.219 -24.043 1.00 41.31 C ATOM 138 CD2 TYR A 20 9.862 9.870 -25.084 1.00 24.02 C ATOM 139 CE1 TYR A 20 12.531 10.545 -25.266 1.00 65.24 C ATOM 140 CE2 TYR A 20 10.408 10.193 -26.311 1.00 74.43 C ATOM 141 CZ TYR A 20 11.742 10.529 -26.398 1.00 3.55 C ATOM 142 OH TYR A 20 12.289 10.853 -27.618 1.00 72.13 O ATOM 0 H TYR A 20 9.380 8.039 -20.280 1.00 34.10 H new ATOM 0 HA TYR A 20 10.184 7.429 -23.058 1.00 1.35 H new ATOM 0 HB2 TYR A 20 8.962 9.714 -22.619 1.00 23.24 H new ATOM 0 HB3 TYR A 20 10.455 10.178 -21.827 1.00 23.24 H new ATOM 0 HD1 TYR A 20 12.599 10.230 -23.160 1.00 41.31 H new ATOM 0 HD2 TYR A 20 8.816 9.608 -25.021 1.00 24.02 H new ATOM 0 HE1 TYR A 20 13.575 10.811 -25.336 1.00 65.24 H new ATOM 0 HE2 TYR A 20 9.792 10.182 -27.198 1.00 74.43 H new ATOM 0 HH TYR A 20 11.600 10.792 -28.312 1.00 72.13 H new ATOM 152 N CYS A 21 11.856 8.373 -20.370 1.00 5.03 N ATOM 153 CA CYS A 21 13.150 8.285 -19.703 1.00 32.03 C ATOM 154 C CYS A 21 13.097 7.296 -18.542 1.00 61.41 C ATOM 155 O CYS A 21 14.132 6.873 -18.026 1.00 73.30 O ATOM 156 CB CYS A 21 13.580 9.662 -19.194 1.00 53.40 C ATOM 157 SG CYS A 21 12.705 10.206 -17.691 1.00 44.01 S ATOM 0 H CYS A 21 11.124 8.813 -19.813 1.00 5.03 H new ATOM 0 HA CYS A 21 13.881 7.929 -20.429 1.00 32.03 H new ATOM 0 HB2 CYS A 21 14.651 9.645 -18.992 1.00 53.40 H new ATOM 0 HB3 CYS A 21 13.416 10.396 -19.983 1.00 53.40 H new ATOM 0 HG CYS A 21 11.987 11.255 -17.963 1.00 44.01 H new ATOM 162 N ARG A 22 11.885 6.931 -18.137 1.00 51.12 N ATOM 163 CA ARG A 22 11.697 5.993 -17.037 1.00 72.34 C ATOM 164 C ARG A 22 12.230 6.573 -15.731 1.00 24.53 C ATOM 165 O ARG A 22 13.235 6.103 -15.198 1.00 4.23 O ATOM 166 CB ARG A 22 12.398 4.668 -17.344 1.00 33.12 C ATOM 167 CG ARG A 22 12.035 4.086 -18.700 1.00 53.33 C ATOM 168 CD ARG A 22 11.237 2.799 -18.559 1.00 44.13 C ATOM 169 NE ARG A 22 11.357 1.949 -19.741 1.00 21.13 N ATOM 170 CZ ARG A 22 12.390 1.144 -19.966 1.00 11.44 C ATOM 171 NH1 ARG A 22 13.387 1.081 -19.094 1.00 31.41 N ATOM 172 NH2 ARG A 22 12.427 0.401 -21.064 1.00 54.12 N ATOM 0 H ARG A 22 11.018 7.271 -18.554 1.00 51.12 H new ATOM 0 HA ARG A 22 10.628 5.813 -16.924 1.00 72.34 H new ATOM 0 HB2 ARG A 22 13.477 4.819 -17.300 1.00 33.12 H new ATOM 0 HB3 ARG A 22 12.145 3.945 -16.568 1.00 33.12 H new ATOM 0 HG2 ARG A 22 11.455 4.815 -19.266 1.00 53.33 H new ATOM 0 HG3 ARG A 22 12.944 3.891 -19.269 1.00 53.33 H new ATOM 0 HD2 ARG A 22 11.583 2.252 -17.682 1.00 44.13 H new ATOM 0 HD3 ARG A 22 10.187 3.040 -18.390 1.00 44.13 H new ATOM 0 HE ARG A 22 10.607 1.975 -20.431 1.00 21.13 H new ATOM 0 HH11 ARG A 22 13.362 1.651 -18.249 1.00 31.41 H new ATOM 0 HH12 ARG A 22 14.179 0.462 -19.269 1.00 31.41 H new ATOM 0 HH21 ARG A 22 11.662 0.447 -21.737 1.00 54.12 H new ATOM 0 HH22 ARG A 22 13.221 -0.216 -21.235 1.00 54.12 H new ATOM 186 N GLN A 23 11.551 7.595 -15.222 1.00 34.13 N ATOM 187 CA GLN A 23 11.957 8.239 -13.978 1.00 65.05 C ATOM 188 C GLN A 23 10.857 8.137 -12.927 1.00 64.01 C ATOM 189 O GLN A 23 9.784 8.722 -13.078 1.00 32.31 O ATOM 190 CB GLN A 23 12.304 9.707 -14.230 1.00 4.40 C ATOM 191 CG GLN A 23 13.783 9.947 -14.492 1.00 14.24 C ATOM 192 CD GLN A 23 14.095 11.401 -14.788 1.00 34.24 C ATOM 193 OE1 GLN A 23 13.191 12.228 -14.916 1.00 24.02 O ATOM 194 NE2 GLN A 23 15.379 11.720 -14.898 1.00 13.42 N ATOM 0 H GLN A 23 10.717 7.995 -15.651 1.00 34.13 H new ATOM 0 HA GLN A 23 12.841 7.723 -13.602 1.00 65.05 H new ATOM 0 HB2 GLN A 23 11.729 10.066 -15.084 1.00 4.40 H new ATOM 0 HB3 GLN A 23 11.996 10.298 -13.367 1.00 4.40 H new ATOM 0 HG2 GLN A 23 14.359 9.625 -13.624 1.00 14.24 H new ATOM 0 HG3 GLN A 23 14.104 9.332 -15.333 1.00 14.24 H new ATOM 0 HE21 GLN A 23 16.094 11.002 -14.784 1.00 13.42 H new ATOM 0 HE22 GLN A 23 15.650 12.683 -15.096 1.00 13.42 H new ATOM 203 N LEU A 24 11.131 7.391 -11.863 1.00 32.24 N ATOM 204 CA LEU A 24 10.164 7.212 -10.785 1.00 72.41 C ATOM 205 C LEU A 24 9.838 8.544 -10.119 1.00 14.41 C ATOM 206 O LEU A 24 10.638 9.078 -9.350 1.00 72.31 O ATOM 207 CB LEU A 24 10.705 6.228 -9.746 1.00 70.11 C ATOM 208 CG LEU A 24 9.665 5.572 -8.837 1.00 11.31 C ATOM 209 CD1 LEU A 24 10.225 4.304 -8.213 1.00 25.05 C ATOM 210 CD2 LEU A 24 9.211 6.545 -7.758 1.00 21.31 C ATOM 0 H LEU A 24 12.014 6.900 -11.723 1.00 32.24 H new ATOM 0 HA LEU A 24 9.248 6.809 -11.216 1.00 72.41 H new ATOM 0 HB2 LEU A 24 11.249 5.441 -10.269 1.00 70.11 H new ATOM 0 HB3 LEU A 24 11.427 6.752 -9.120 1.00 70.11 H new ATOM 0 HG LEU A 24 8.800 5.302 -9.442 1.00 11.31 H new ATOM 0 HD11 LEU A 24 9.471 3.851 -7.570 1.00 25.05 H new ATOM 0 HD12 LEU A 24 10.499 3.602 -9.000 1.00 25.05 H new ATOM 0 HD13 LEU A 24 11.107 4.549 -7.621 1.00 25.05 H new ATOM 0 HD21 LEU A 24 8.471 6.062 -7.120 1.00 21.31 H new ATOM 0 HD22 LEU A 24 10.068 6.846 -7.156 1.00 21.31 H new ATOM 0 HD23 LEU A 24 8.768 7.425 -8.225 1.00 21.31 H new ATOM 222 N ASP A 25 8.657 9.076 -10.417 1.00 62.43 N ATOM 223 CA ASP A 25 8.223 10.345 -9.845 1.00 22.32 C ATOM 224 C ASP A 25 7.009 10.147 -8.943 1.00 32.00 C ATOM 225 O ASP A 25 6.339 9.116 -9.003 1.00 62.51 O ATOM 226 CB ASP A 25 7.892 11.343 -10.955 1.00 62.13 C ATOM 227 CG ASP A 25 8.639 12.653 -10.798 1.00 30.13 C ATOM 228 OD1 ASP A 25 8.736 13.146 -9.655 1.00 14.42 O ATOM 229 OD2 ASP A 25 9.126 13.185 -11.817 1.00 40.04 O ATOM 0 H ASP A 25 7.983 8.648 -11.052 1.00 62.43 H new ATOM 0 HA ASP A 25 9.040 10.742 -9.243 1.00 22.32 H new ATOM 0 HB2 ASP A 25 8.137 10.902 -11.921 1.00 62.13 H new ATOM 0 HB3 ASP A 25 6.820 11.538 -10.957 1.00 62.13 H new ATOM 234 N PHE A 26 6.731 11.142 -8.107 1.00 31.32 N ATOM 235 CA PHE A 26 5.598 11.076 -7.191 1.00 3.45 C ATOM 236 C PHE A 26 4.355 11.700 -7.818 1.00 11.14 C ATOM 237 O PHE A 26 3.245 11.189 -7.663 1.00 13.43 O ATOM 238 CB PHE A 26 5.934 11.789 -5.879 1.00 43.41 C ATOM 239 CG PHE A 26 7.297 11.452 -5.345 1.00 41.04 C ATOM 240 CD1 PHE A 26 8.419 12.132 -5.792 1.00 75.15 C ATOM 241 CD2 PHE A 26 7.457 10.455 -4.396 1.00 53.42 C ATOM 242 CE1 PHE A 26 9.674 11.823 -5.304 1.00 33.25 C ATOM 243 CE2 PHE A 26 8.709 10.142 -3.903 1.00 44.12 C ATOM 244 CZ PHE A 26 9.819 10.828 -4.357 1.00 22.51 C ATOM 0 H PHE A 26 7.274 12.003 -8.045 1.00 31.32 H new ATOM 0 HA PHE A 26 5.391 10.026 -6.984 1.00 3.45 H new ATOM 0 HB2 PHE A 26 5.869 12.866 -6.033 1.00 43.41 H new ATOM 0 HB3 PHE A 26 5.185 11.528 -5.131 1.00 43.41 H new ATOM 0 HD1 PHE A 26 8.311 12.913 -6.530 1.00 75.15 H new ATOM 0 HD2 PHE A 26 6.592 9.916 -4.037 1.00 53.42 H new ATOM 0 HE1 PHE A 26 10.541 12.359 -5.662 1.00 33.25 H new ATOM 0 HE2 PHE A 26 8.820 9.362 -3.164 1.00 44.12 H new ATOM 0 HZ PHE A 26 10.799 10.587 -3.972 1.00 22.51 H new ATOM 254 N LEU A 27 4.549 12.807 -8.525 1.00 53.44 N ATOM 255 CA LEU A 27 3.444 13.503 -9.176 1.00 73.33 C ATOM 256 C LEU A 27 3.526 13.356 -10.692 1.00 51.44 C ATOM 257 O LEU A 27 4.039 14.226 -11.398 1.00 32.44 O ATOM 258 CB LEU A 27 3.451 14.984 -8.794 1.00 64.22 C ATOM 259 CG LEU A 27 2.353 15.434 -7.831 1.00 55.20 C ATOM 260 CD1 LEU A 27 2.713 16.768 -7.196 1.00 41.21 C ATOM 261 CD2 LEU A 27 1.016 15.529 -8.553 1.00 64.01 C ATOM 0 H LEU A 27 5.461 13.243 -8.663 1.00 53.44 H new ATOM 0 HA LEU A 27 2.512 13.052 -8.835 1.00 73.33 H new ATOM 0 HB2 LEU A 27 4.417 15.219 -8.347 1.00 64.22 H new ATOM 0 HB3 LEU A 27 3.370 15.574 -9.707 1.00 64.22 H new ATOM 0 HG LEU A 27 2.264 14.690 -7.039 1.00 55.20 H new ATOM 0 HD11 LEU A 27 1.919 17.072 -6.514 1.00 41.21 H new ATOM 0 HD12 LEU A 27 3.648 16.668 -6.644 1.00 41.21 H new ATOM 0 HD13 LEU A 27 2.830 17.522 -7.975 1.00 41.21 H new ATOM 0 HD21 LEU A 27 0.246 15.851 -7.852 1.00 64.01 H new ATOM 0 HD22 LEU A 27 1.092 16.252 -9.365 1.00 64.01 H new ATOM 0 HD23 LEU A 27 0.752 14.553 -8.959 1.00 64.01 H new ATOM 273 N PRO A 28 3.007 12.232 -11.208 1.00 21.03 N ATOM 274 CA PRO A 28 3.007 11.947 -12.646 1.00 22.44 C ATOM 275 C PRO A 28 2.056 12.855 -13.417 1.00 43.30 C ATOM 276 O PRO A 28 0.889 13.002 -13.053 1.00 24.03 O ATOM 277 CB PRO A 28 2.534 10.493 -12.719 1.00 24.54 C ATOM 278 CG PRO A 28 1.736 10.291 -11.477 1.00 62.10 C ATOM 279 CD PRO A 28 2.380 11.153 -10.426 1.00 72.14 C ATOM 0 HA PRO A 28 3.986 12.115 -13.095 1.00 22.44 H new ATOM 0 HB2 PRO A 28 1.931 10.317 -13.610 1.00 24.54 H new ATOM 0 HB3 PRO A 28 3.378 9.804 -12.764 1.00 24.54 H new ATOM 0 HG2 PRO A 28 0.695 10.576 -11.631 1.00 62.10 H new ATOM 0 HG3 PRO A 28 1.739 9.243 -11.178 1.00 62.10 H new ATOM 0 HD2 PRO A 28 1.646 11.542 -9.720 1.00 72.14 H new ATOM 0 HD3 PRO A 28 3.116 10.597 -9.846 1.00 72.14 H new ATOM 287 N PHE A 29 2.562 13.463 -14.485 1.00 2.31 N ATOM 288 CA PHE A 29 1.757 14.359 -15.308 1.00 23.51 C ATOM 289 C PHE A 29 0.964 13.574 -16.349 1.00 11.21 C ATOM 290 O PHE A 29 1.520 13.092 -17.336 1.00 41.11 O ATOM 291 CB PHE A 29 2.651 15.389 -16.001 1.00 54.33 C ATOM 292 CG PHE A 29 2.997 16.564 -15.132 1.00 13.12 C ATOM 293 CD1 PHE A 29 2.293 17.753 -15.238 1.00 34.42 C ATOM 294 CD2 PHE A 29 4.027 16.480 -14.209 1.00 34.13 C ATOM 295 CE1 PHE A 29 2.608 18.836 -14.439 1.00 23.41 C ATOM 296 CE2 PHE A 29 4.347 17.559 -13.407 1.00 15.21 C ATOM 297 CZ PHE A 29 3.637 18.739 -13.523 1.00 24.10 C ATOM 0 H PHE A 29 3.525 13.352 -14.801 1.00 2.31 H new ATOM 0 HA PHE A 29 1.054 14.878 -14.657 1.00 23.51 H new ATOM 0 HB2 PHE A 29 3.571 14.902 -16.322 1.00 54.33 H new ATOM 0 HB3 PHE A 29 2.149 15.747 -16.900 1.00 54.33 H new ATOM 0 HD1 PHE A 29 1.488 17.834 -15.954 1.00 34.42 H new ATOM 0 HD2 PHE A 29 4.586 15.561 -14.115 1.00 34.13 H new ATOM 0 HE1 PHE A 29 2.050 19.756 -14.531 1.00 23.41 H new ATOM 0 HE2 PHE A 29 5.151 17.480 -12.690 1.00 15.21 H new ATOM 0 HZ PHE A 29 3.886 19.584 -12.898 1.00 24.10 H new ATOM 307 N HIS A 30 -0.340 13.450 -16.120 1.00 43.14 N ATOM 308 CA HIS A 30 -1.211 12.724 -17.038 1.00 0.30 C ATOM 309 C HIS A 30 -1.598 13.599 -18.226 1.00 52.52 C ATOM 310 O HIS A 30 -2.143 14.691 -18.056 1.00 22.44 O ATOM 311 CB HIS A 30 -2.468 12.246 -16.311 1.00 10.55 C ATOM 312 CG HIS A 30 -3.427 11.508 -17.193 1.00 44.02 C ATOM 313 ND1 HIS A 30 -3.520 10.132 -17.218 1.00 44.55 N ATOM 314 CD2 HIS A 30 -4.339 11.962 -18.084 1.00 62.33 C ATOM 315 CE1 HIS A 30 -4.446 9.772 -18.088 1.00 73.02 C ATOM 316 NE2 HIS A 30 -4.959 10.863 -18.627 1.00 51.41 N ATOM 0 H HIS A 30 -0.816 13.842 -15.308 1.00 43.14 H new ATOM 0 HA HIS A 30 -0.664 11.858 -17.410 1.00 0.30 H new ATOM 0 HB2 HIS A 30 -2.175 11.598 -15.485 1.00 10.55 H new ATOM 0 HB3 HIS A 30 -2.976 13.107 -15.877 1.00 10.55 H new ATOM 0 HD2 HIS A 30 -4.542 12.995 -18.323 1.00 62.33 H new ATOM 0 HE1 HIS A 30 -4.735 8.757 -18.319 1.00 73.02 H new ATOM 0 HE2 HIS A 30 -5.696 10.886 -19.332 1.00 51.41 H new ATOM 324 N CYS A 31 -1.313 13.114 -19.430 1.00 1.40 N ATOM 325 CA CYS A 31 -1.630 13.852 -20.647 1.00 24.11 C ATOM 326 C CYS A 31 -3.062 13.574 -21.094 1.00 40.31 C ATOM 327 O CYS A 31 -3.484 12.421 -21.179 1.00 52.21 O ATOM 328 CB CYS A 31 -0.653 13.477 -21.764 1.00 14.51 C ATOM 329 SG CYS A 31 -0.219 14.861 -22.867 1.00 32.13 S ATOM 0 H CYS A 31 -0.863 12.213 -19.589 1.00 1.40 H new ATOM 0 HA CYS A 31 -1.535 14.916 -20.432 1.00 24.11 H new ATOM 0 HB2 CYS A 31 0.260 13.083 -21.317 1.00 14.51 H new ATOM 0 HB3 CYS A 31 -1.089 12.675 -22.359 1.00 14.51 H new ATOM 0 HG CYS A 31 -1.301 15.349 -23.397 1.00 32.13 H new ATOM 334 N SER A 32 -3.804 14.640 -21.379 1.00 31.42 N ATOM 335 CA SER A 32 -5.190 14.512 -21.814 1.00 30.52 C ATOM 336 C SER A 32 -5.280 14.472 -23.336 1.00 51.43 C ATOM 337 O SER A 32 -6.339 14.718 -23.914 1.00 35.24 O ATOM 338 CB SER A 32 -6.026 15.672 -21.272 1.00 12.51 C ATOM 339 OG SER A 32 -7.340 15.249 -20.951 1.00 61.34 O ATOM 0 H SER A 32 -3.469 15.601 -21.316 1.00 31.42 H new ATOM 0 HA SER A 32 -5.584 13.575 -21.420 1.00 30.52 H new ATOM 0 HB2 SER A 32 -5.547 16.086 -20.385 1.00 12.51 H new ATOM 0 HB3 SER A 32 -6.069 16.471 -22.013 1.00 12.51 H new ATOM 0 HG SER A 32 -7.853 16.009 -20.605 1.00 61.34 H new ATOM 345 N PHE A 33 -4.160 14.162 -23.981 1.00 73.11 N ATOM 346 CA PHE A 33 -4.111 14.091 -25.437 1.00 1.22 C ATOM 347 C PHE A 33 -3.740 12.686 -25.901 1.00 30.43 C ATOM 348 O PHE A 33 -4.379 12.125 -26.792 1.00 22.44 O ATOM 349 CB PHE A 33 -3.103 15.104 -25.984 1.00 25.31 C ATOM 350 CG PHE A 33 -3.165 16.440 -25.302 1.00 11.43 C ATOM 351 CD1 PHE A 33 -4.385 17.041 -25.036 1.00 30.23 C ATOM 352 CD2 PHE A 33 -2.004 17.097 -24.927 1.00 63.31 C ATOM 353 CE1 PHE A 33 -4.446 18.271 -24.408 1.00 32.32 C ATOM 354 CE2 PHE A 33 -2.059 18.326 -24.299 1.00 4.34 C ATOM 355 CZ PHE A 33 -3.281 18.915 -24.040 1.00 32.33 C ATOM 0 H PHE A 33 -3.274 13.956 -23.519 1.00 73.11 H new ATOM 0 HA PHE A 33 -5.102 14.331 -25.821 1.00 1.22 H new ATOM 0 HB2 PHE A 33 -2.097 14.697 -25.878 1.00 25.31 H new ATOM 0 HB3 PHE A 33 -3.280 15.241 -27.051 1.00 25.31 H new ATOM 0 HD1 PHE A 33 -5.299 16.542 -25.323 1.00 30.23 H new ATOM 0 HD2 PHE A 33 -1.045 16.643 -25.128 1.00 63.31 H new ATOM 0 HE1 PHE A 33 -5.403 18.728 -24.205 1.00 32.32 H new ATOM 0 HE2 PHE A 33 -1.146 18.826 -24.011 1.00 4.34 H new ATOM 0 HZ PHE A 33 -3.325 19.877 -23.551 1.00 32.33 H new ATOM 365 N CYS A 34 -2.703 12.122 -25.291 1.00 3.24 N ATOM 366 CA CYS A 34 -2.244 10.783 -25.640 1.00 53.10 C ATOM 367 C CYS A 34 -2.627 9.778 -24.558 1.00 24.43 C ATOM 368 O CYS A 34 -2.623 8.569 -24.789 1.00 42.54 O ATOM 369 CB CYS A 34 -0.728 10.778 -25.844 1.00 71.52 C ATOM 370 SG CYS A 34 0.223 11.244 -24.362 1.00 44.04 S ATOM 0 H CYS A 34 -2.164 12.572 -24.551 1.00 3.24 H new ATOM 0 HA CYS A 34 -2.729 10.490 -26.571 1.00 53.10 H new ATOM 0 HB2 CYS A 34 -0.418 9.783 -26.163 1.00 71.52 H new ATOM 0 HB3 CYS A 34 -0.479 11.464 -26.653 1.00 71.52 H new ATOM 0 HG CYS A 34 1.210 12.017 -24.705 1.00 44.04 H new ATOM 375 N ASN A 35 -2.957 10.286 -23.375 1.00 45.50 N ATOM 376 CA ASN A 35 -3.341 9.433 -22.256 1.00 51.54 C ATOM 377 C ASN A 35 -2.155 8.608 -21.769 1.00 25.32 C ATOM 378 O ASN A 35 -2.192 7.378 -21.789 1.00 32.13 O ATOM 379 CB ASN A 35 -4.488 8.507 -22.665 1.00 70.13 C ATOM 380 CG ASN A 35 -5.403 8.172 -21.503 1.00 51.03 C ATOM 381 OD1 ASN A 35 -4.966 7.620 -20.494 1.00 21.34 O ATOM 382 ND2 ASN A 35 -6.681 8.506 -21.642 1.00 20.44 N ATOM 0 H ASN A 35 -2.966 11.284 -23.166 1.00 45.50 H new ATOM 0 HA ASN A 35 -3.674 10.074 -21.440 1.00 51.54 H new ATOM 0 HB2 ASN A 35 -5.069 8.980 -23.457 1.00 70.13 H new ATOM 0 HB3 ASN A 35 -4.078 7.586 -23.078 1.00 70.13 H new ATOM 0 HD21 ASN A 35 -7.345 8.306 -20.894 1.00 20.44 H new ATOM 0 HD22 ASN A 35 -6.999 8.963 -22.497 1.00 20.44 H new ATOM 389 N GLU A 36 -1.103 9.293 -21.331 1.00 51.43 N ATOM 390 CA GLU A 36 0.094 8.623 -20.839 1.00 24.31 C ATOM 391 C GLU A 36 0.730 9.413 -19.699 1.00 25.43 C ATOM 392 O GLU A 36 0.535 10.623 -19.583 1.00 20.41 O ATOM 393 CB GLU A 36 1.105 8.439 -21.973 1.00 24.45 C ATOM 394 CG GLU A 36 0.737 7.328 -22.942 1.00 3.00 C ATOM 395 CD GLU A 36 1.907 6.416 -23.255 1.00 62.43 C ATOM 396 OE1 GLU A 36 2.187 5.509 -22.444 1.00 73.50 O ATOM 397 OE2 GLU A 36 2.543 6.609 -24.313 1.00 10.12 O ATOM 0 H GLU A 36 -1.056 10.312 -21.307 1.00 51.43 H new ATOM 0 HA GLU A 36 -0.199 7.644 -20.460 1.00 24.31 H new ATOM 0 HB2 GLU A 36 1.195 9.375 -22.524 1.00 24.45 H new ATOM 0 HB3 GLU A 36 2.084 8.226 -21.544 1.00 24.45 H new ATOM 0 HG2 GLU A 36 -0.076 6.738 -22.520 1.00 3.00 H new ATOM 0 HG3 GLU A 36 0.365 7.767 -23.868 1.00 3.00 H new ATOM 404 N ASP A 37 1.492 8.719 -18.859 1.00 55.32 N ATOM 405 CA ASP A 37 2.157 9.355 -17.728 1.00 23.30 C ATOM 406 C ASP A 37 3.610 9.677 -18.064 1.00 10.53 C ATOM 407 O ASP A 37 4.290 8.902 -18.736 1.00 31.32 O ATOM 408 CB ASP A 37 2.094 8.449 -16.497 1.00 65.33 C ATOM 409 CG ASP A 37 0.704 8.384 -15.896 1.00 41.04 C ATOM 410 OD1 ASP A 37 0.573 8.620 -14.677 1.00 32.32 O ATOM 411 OD2 ASP A 37 -0.253 8.099 -16.646 1.00 21.52 O ATOM 0 H ASP A 37 1.664 7.717 -18.941 1.00 55.32 H new ATOM 0 HA ASP A 37 1.638 10.288 -17.510 1.00 23.30 H new ATOM 0 HB2 ASP A 37 2.415 7.444 -16.772 1.00 65.33 H new ATOM 0 HB3 ASP A 37 2.795 8.813 -15.746 1.00 65.33 H new ATOM 416 N PHE A 38 4.079 10.828 -17.592 1.00 63.13 N ATOM 417 CA PHE A 38 5.451 11.255 -17.844 1.00 73.22 C ATOM 418 C PHE A 38 5.957 12.151 -16.718 1.00 52.50 C ATOM 419 O PHE A 38 5.240 13.031 -16.239 1.00 72.40 O ATOM 420 CB PHE A 38 5.540 11.995 -19.180 1.00 54.41 C ATOM 421 CG PHE A 38 5.047 11.188 -20.347 1.00 14.31 C ATOM 422 CD1 PHE A 38 5.817 10.163 -20.872 1.00 52.21 C ATOM 423 CD2 PHE A 38 3.813 11.455 -20.919 1.00 2.10 C ATOM 424 CE1 PHE A 38 5.366 9.418 -21.946 1.00 10.35 C ATOM 425 CE2 PHE A 38 3.357 10.713 -21.992 1.00 51.32 C ATOM 426 CZ PHE A 38 4.135 9.695 -22.507 1.00 32.51 C ATOM 0 H PHE A 38 3.530 11.481 -17.033 1.00 63.13 H new ATOM 0 HA PHE A 38 6.080 10.366 -17.887 1.00 73.22 H new ATOM 0 HB2 PHE A 38 4.961 12.916 -19.115 1.00 54.41 H new ATOM 0 HB3 PHE A 38 6.576 12.282 -19.359 1.00 54.41 H new ATOM 0 HD1 PHE A 38 6.781 9.943 -20.437 1.00 52.21 H new ATOM 0 HD2 PHE A 38 3.201 12.252 -20.522 1.00 2.10 H new ATOM 0 HE1 PHE A 38 5.975 8.621 -22.345 1.00 10.35 H new ATOM 0 HE2 PHE A 38 2.393 10.929 -22.428 1.00 51.32 H new ATOM 0 HZ PHE A 38 3.781 9.116 -23.347 1.00 32.51 H new ATOM 436 N CYS A 39 7.197 11.922 -16.299 1.00 52.33 N ATOM 437 CA CYS A 39 7.800 12.707 -15.229 1.00 45.11 C ATOM 438 C CYS A 39 7.632 14.201 -15.489 1.00 0.31 C ATOM 439 O CYS A 39 7.429 14.625 -16.627 1.00 13.14 O ATOM 440 CB CYS A 39 9.286 12.366 -15.094 1.00 12.13 C ATOM 441 SG CYS A 39 10.340 13.111 -16.379 1.00 10.41 S ATOM 0 H CYS A 39 7.804 11.199 -16.685 1.00 52.33 H new ATOM 0 HA CYS A 39 7.290 12.459 -14.298 1.00 45.11 H new ATOM 0 HB2 CYS A 39 9.636 12.696 -14.116 1.00 12.13 H new ATOM 0 HB3 CYS A 39 9.404 11.283 -15.126 1.00 12.13 H new ATOM 0 HG CYS A 39 11.590 12.925 -16.076 1.00 10.41 H new ATOM 446 N SER A 40 7.718 14.995 -14.426 1.00 24.42 N ATOM 447 CA SER A 40 7.572 16.441 -14.538 1.00 2.14 C ATOM 448 C SER A 40 8.530 17.005 -15.583 1.00 72.21 C ATOM 449 O SER A 40 8.201 17.953 -16.294 1.00 71.15 O ATOM 450 CB SER A 40 7.828 17.107 -13.184 1.00 33.20 C ATOM 451 OG SER A 40 9.186 16.979 -12.801 1.00 40.01 O ATOM 0 H SER A 40 7.888 14.661 -13.477 1.00 24.42 H new ATOM 0 HA SER A 40 6.551 16.655 -14.854 1.00 2.14 H new ATOM 0 HB2 SER A 40 7.560 18.162 -13.238 1.00 33.20 H new ATOM 0 HB3 SER A 40 7.189 16.654 -12.426 1.00 33.20 H new ATOM 0 HG SER A 40 9.324 17.414 -11.934 1.00 40.01 H new ATOM 457 N ASN A 41 9.717 16.413 -15.669 1.00 52.11 N ATOM 458 CA ASN A 41 10.724 16.856 -16.627 1.00 32.32 C ATOM 459 C ASN A 41 10.222 16.692 -18.058 1.00 50.43 C ATOM 460 O ASN A 41 10.641 17.418 -18.961 1.00 55.00 O ATOM 461 CB ASN A 41 12.021 16.067 -16.436 1.00 73.20 C ATOM 462 CG ASN A 41 13.254 16.934 -16.597 1.00 42.22 C ATOM 463 OD1 ASN A 41 13.887 16.943 -17.653 1.00 54.34 O ATOM 464 ND2 ASN A 41 13.602 17.669 -15.547 1.00 70.20 N ATOM 0 H ASN A 41 10.005 15.626 -15.088 1.00 52.11 H new ATOM 0 HA ASN A 41 10.920 17.913 -16.448 1.00 32.32 H new ATOM 0 HB2 ASN A 41 12.025 15.615 -15.444 1.00 73.20 H new ATOM 0 HB3 ASN A 41 12.057 15.252 -17.158 1.00 73.20 H new ATOM 0 HD21 ASN A 41 14.423 18.272 -15.596 1.00 70.20 H new ATOM 0 HD22 ASN A 41 13.048 17.630 -14.691 1.00 70.20 H new ATOM 471 N HIS A 42 9.322 15.735 -18.258 1.00 71.15 N ATOM 472 CA HIS A 42 8.761 15.477 -19.580 1.00 64.21 C ATOM 473 C HIS A 42 7.252 15.698 -19.583 1.00 12.13 C ATOM 474 O HIS A 42 6.540 15.181 -20.444 1.00 24.40 O ATOM 475 CB HIS A 42 9.080 14.048 -20.022 1.00 51.33 C ATOM 476 CG HIS A 42 10.518 13.840 -20.384 1.00 43.02 C ATOM 477 ND1 HIS A 42 11.331 12.929 -19.744 1.00 21.51 N ATOM 478 CD2 HIS A 42 11.288 14.431 -21.328 1.00 23.32 C ATOM 479 CE1 HIS A 42 12.539 12.969 -20.277 1.00 22.21 C ATOM 480 NE2 HIS A 42 12.540 13.872 -21.241 1.00 34.04 N ATOM 0 H HIS A 42 8.965 15.125 -17.522 1.00 71.15 H new ATOM 0 HA HIS A 42 9.214 16.177 -20.283 1.00 64.21 H new ATOM 0 HB2 HIS A 42 8.813 13.360 -19.220 1.00 51.33 H new ATOM 0 HB3 HIS A 42 8.458 13.794 -20.880 1.00 51.33 H new ATOM 0 HD2 HIS A 42 10.976 15.199 -22.020 1.00 23.32 H new ATOM 0 HE1 HIS A 42 13.383 12.366 -19.976 1.00 22.21 H new ATOM 0 HE2 HIS A 42 13.340 14.115 -21.826 1.00 34.04 H new ATOM 488 N ARG A 43 6.770 16.469 -18.613 1.00 40.14 N ATOM 489 CA ARG A 43 5.345 16.757 -18.503 1.00 20.30 C ATOM 490 C ARG A 43 4.816 17.386 -19.788 1.00 43.44 C ATOM 491 O ARG A 43 3.684 17.128 -20.199 1.00 10.21 O ATOM 492 CB ARG A 43 5.082 17.690 -17.320 1.00 35.34 C ATOM 493 CG ARG A 43 5.668 19.080 -17.498 1.00 4.40 C ATOM 494 CD ARG A 43 5.497 19.923 -16.243 1.00 61.54 C ATOM 495 NE ARG A 43 5.958 21.295 -16.438 1.00 75.32 N ATOM 496 CZ ARG A 43 7.234 21.658 -16.374 1.00 33.21 C ATOM 497 NH1 ARG A 43 8.171 20.755 -16.122 1.00 23.12 N ATOM 498 NH2 ARG A 43 7.574 22.926 -16.563 1.00 1.34 N ATOM 0 H ARG A 43 7.345 16.905 -17.892 1.00 40.14 H new ATOM 0 HA ARG A 43 4.821 15.815 -18.338 1.00 20.30 H new ATOM 0 HB2 ARG A 43 4.006 17.775 -17.168 1.00 35.34 H new ATOM 0 HB3 ARG A 43 5.497 17.243 -16.417 1.00 35.34 H new ATOM 0 HG2 ARG A 43 6.727 19.001 -17.743 1.00 4.40 H new ATOM 0 HG3 ARG A 43 5.183 19.575 -18.339 1.00 4.40 H new ATOM 0 HD2 ARG A 43 4.446 19.931 -15.952 1.00 61.54 H new ATOM 0 HD3 ARG A 43 6.051 19.468 -15.422 1.00 61.54 H new ATOM 0 HE ARG A 43 5.262 22.014 -16.634 1.00 75.32 H new ATOM 0 HH11 ARG A 43 7.913 19.779 -15.977 1.00 23.12 H new ATOM 0 HH12 ARG A 43 9.150 21.036 -16.073 1.00 23.12 H new ATOM 0 HH21 ARG A 43 6.855 23.623 -16.758 1.00 1.34 H new ATOM 0 HH22 ARG A 43 8.554 23.204 -16.514 1.00 1.34 H new ATOM 512 N LEU A 44 5.643 18.213 -20.419 1.00 54.51 N ATOM 513 CA LEU A 44 5.259 18.881 -21.658 1.00 72.02 C ATOM 514 C LEU A 44 4.809 17.868 -22.706 1.00 33.33 C ATOM 515 O LEU A 44 4.998 16.662 -22.541 1.00 41.33 O ATOM 516 CB LEU A 44 6.428 19.706 -22.199 1.00 54.14 C ATOM 517 CG LEU A 44 7.136 20.610 -21.189 1.00 72.34 C ATOM 518 CD1 LEU A 44 8.273 21.367 -21.856 1.00 44.05 C ATOM 519 CD2 LEU A 44 6.148 21.578 -20.555 1.00 73.23 C ATOM 0 H LEU A 44 6.583 18.437 -20.093 1.00 54.51 H new ATOM 0 HA LEU A 44 4.423 19.546 -21.439 1.00 72.02 H new ATOM 0 HB2 LEU A 44 7.164 19.022 -22.623 1.00 54.14 H new ATOM 0 HB3 LEU A 44 6.061 20.326 -23.017 1.00 54.14 H new ATOM 0 HG LEU A 44 7.556 19.984 -20.402 1.00 72.34 H new ATOM 0 HD11 LEU A 44 8.765 22.005 -21.122 1.00 44.05 H new ATOM 0 HD12 LEU A 44 8.994 20.657 -22.261 1.00 44.05 H new ATOM 0 HD13 LEU A 44 7.876 21.982 -22.664 1.00 44.05 H new ATOM 0 HD21 LEU A 44 6.669 22.213 -19.839 1.00 73.23 H new ATOM 0 HD22 LEU A 44 5.698 22.198 -21.330 1.00 73.23 H new ATOM 0 HD23 LEU A 44 5.368 21.017 -20.041 1.00 73.23 H new ATOM 531 N LYS A 45 4.213 18.365 -23.785 1.00 23.34 N ATOM 532 CA LYS A 45 3.739 17.504 -24.862 1.00 12.40 C ATOM 533 C LYS A 45 4.904 16.997 -25.706 1.00 54.43 C ATOM 534 O LYS A 45 5.148 15.794 -25.783 1.00 72.22 O ATOM 535 CB LYS A 45 2.745 18.261 -25.747 1.00 22.05 C ATOM 536 CG LYS A 45 1.326 17.726 -25.663 1.00 22.24 C ATOM 537 CD LYS A 45 0.604 17.850 -26.994 1.00 32.14 C ATOM 538 CE LYS A 45 0.386 19.306 -27.376 1.00 31.12 C ATOM 539 NZ LYS A 45 -0.559 19.987 -26.448 1.00 41.52 N ATOM 0 H LYS A 45 4.047 19.360 -23.937 1.00 23.34 H new ATOM 0 HA LYS A 45 3.238 16.646 -24.414 1.00 12.40 H new ATOM 0 HB2 LYS A 45 2.745 19.313 -25.462 1.00 22.05 H new ATOM 0 HB3 LYS A 45 3.082 18.212 -26.782 1.00 22.05 H new ATOM 0 HG2 LYS A 45 1.348 16.680 -25.356 1.00 22.24 H new ATOM 0 HG3 LYS A 45 0.775 18.272 -24.897 1.00 22.24 H new ATOM 0 HD2 LYS A 45 1.183 17.352 -27.771 1.00 32.14 H new ATOM 0 HD3 LYS A 45 -0.358 17.340 -26.937 1.00 32.14 H new ATOM 0 HE2 LYS A 45 1.342 19.830 -27.370 1.00 31.12 H new ATOM 0 HE3 LYS A 45 -0.001 19.361 -28.393 1.00 31.12 H new ATOM 0 HZ1 LYS A 45 -1.165 20.639 -26.986 1.00 41.52 H new ATOM 0 HZ2 LYS A 45 -1.152 19.277 -25.973 1.00 41.52 H new ATOM 0 HZ3 LYS A 45 -0.022 20.522 -25.736 1.00 41.52 H new ATOM 553 N GLU A 46 5.619 17.924 -26.336 1.00 63.44 N ATOM 554 CA GLU A 46 6.759 17.569 -27.174 1.00 73.43 C ATOM 555 C GLU A 46 7.763 16.723 -26.397 1.00 22.12 C ATOM 556 O GLU A 46 8.473 15.897 -26.972 1.00 53.51 O ATOM 557 CB GLU A 46 7.442 18.830 -27.706 1.00 54.33 C ATOM 558 CG GLU A 46 7.458 18.920 -29.223 1.00 62.21 C ATOM 559 CD GLU A 46 8.863 18.898 -29.793 1.00 61.24 C ATOM 560 OE1 GLU A 46 9.049 18.329 -30.890 1.00 33.14 O ATOM 561 OE2 GLU A 46 9.776 19.449 -29.144 1.00 63.31 O ATOM 0 H GLU A 46 5.430 18.925 -26.282 1.00 63.44 H new ATOM 0 HA GLU A 46 6.390 16.982 -28.015 1.00 73.43 H new ATOM 0 HB2 GLU A 46 6.933 19.706 -27.304 1.00 54.33 H new ATOM 0 HB3 GLU A 46 8.467 18.860 -27.338 1.00 54.33 H new ATOM 0 HG2 GLU A 46 6.888 18.089 -29.639 1.00 62.21 H new ATOM 0 HG3 GLU A 46 6.958 19.837 -29.534 1.00 62.21 H new ATOM 568 N ASP A 47 7.817 16.935 -25.087 1.00 4.14 N ATOM 569 CA ASP A 47 8.734 16.193 -24.229 1.00 71.20 C ATOM 570 C ASP A 47 8.624 14.693 -24.485 1.00 53.04 C ATOM 571 O ASP A 47 9.623 14.022 -24.748 1.00 55.31 O ATOM 572 CB ASP A 47 8.446 16.494 -22.757 1.00 60.33 C ATOM 573 CG ASP A 47 9.230 17.687 -22.246 1.00 74.33 C ATOM 574 OD1 ASP A 47 10.243 18.047 -22.881 1.00 4.03 O ATOM 575 OD2 ASP A 47 8.829 18.261 -21.212 1.00 74.45 O ATOM 0 H ASP A 47 7.237 17.615 -24.596 1.00 4.14 H new ATOM 0 HA ASP A 47 9.750 16.510 -24.465 1.00 71.20 H new ATOM 0 HB2 ASP A 47 7.380 16.682 -22.629 1.00 60.33 H new ATOM 0 HB3 ASP A 47 8.690 15.618 -22.156 1.00 60.33 H new ATOM 580 N HIS A 48 7.403 14.172 -24.406 1.00 41.42 N ATOM 581 CA HIS A 48 7.162 12.751 -24.629 1.00 43.23 C ATOM 582 C HIS A 48 6.716 12.495 -26.066 1.00 24.44 C ATOM 583 O HIS A 48 6.104 11.468 -26.362 1.00 52.34 O ATOM 584 CB HIS A 48 6.105 12.232 -23.654 1.00 51.43 C ATOM 585 CG HIS A 48 4.789 12.939 -23.766 1.00 70.33 C ATOM 586 ND1 HIS A 48 4.392 13.933 -22.897 1.00 44.34 N ATOM 587 CD2 HIS A 48 3.777 12.791 -24.653 1.00 63.33 C ATOM 588 CE1 HIS A 48 3.193 14.365 -23.244 1.00 50.21 C ATOM 589 NE2 HIS A 48 2.798 13.688 -24.307 1.00 55.31 N ATOM 0 H HIS A 48 6.566 14.713 -24.189 1.00 41.42 H new ATOM 0 HA HIS A 48 8.097 12.217 -24.457 1.00 43.23 H new ATOM 0 HB2 HIS A 48 5.952 11.167 -23.829 1.00 51.43 H new ATOM 0 HB3 HIS A 48 6.479 12.337 -22.636 1.00 51.43 H new ATOM 0 HD2 HIS A 48 3.746 12.096 -25.479 1.00 63.33 H new ATOM 0 HE1 HIS A 48 2.631 15.140 -22.744 1.00 50.21 H new ATOM 0 HE2 HIS A 48 1.909 13.812 -24.792 1.00 55.31 H new ATOM 597 N HIS A 49 7.027 13.434 -26.953 1.00 61.15 N ATOM 598 CA HIS A 49 6.658 13.309 -28.359 1.00 41.21 C ATOM 599 C HIS A 49 5.174 12.985 -28.505 1.00 3.24 C ATOM 600 O HIS A 49 4.803 12.003 -29.148 1.00 53.54 O ATOM 601 CB HIS A 49 7.498 12.224 -29.034 1.00 54.43 C ATOM 602 CG HIS A 49 8.872 12.681 -29.415 1.00 24.12 C ATOM 603 ND1 HIS A 49 9.243 12.949 -30.716 1.00 24.44 N ATOM 604 CD2 HIS A 49 9.968 12.918 -28.656 1.00 51.41 C ATOM 605 CE1 HIS A 49 10.508 13.329 -30.741 1.00 1.32 C ATOM 606 NE2 HIS A 49 10.971 13.320 -29.504 1.00 31.02 N ATOM 0 H HIS A 49 7.533 14.289 -26.724 1.00 61.15 H new ATOM 0 HA HIS A 49 6.853 14.264 -28.846 1.00 41.21 H new ATOM 0 HB2 HIS A 49 7.581 11.370 -28.362 1.00 54.43 H new ATOM 0 HB3 HIS A 49 6.979 11.877 -29.927 1.00 54.43 H new ATOM 0 HD2 HIS A 49 10.040 12.811 -27.584 1.00 51.41 H new ATOM 0 HE1 HIS A 49 11.068 13.601 -31.623 1.00 1.32 H new ATOM 0 HE2 HIS A 49 11.919 13.571 -29.224 1.00 31.02 H new ATOM 614 N CYS A 50 4.330 13.816 -27.902 1.00 23.12 N ATOM 615 CA CYS A 50 2.887 13.618 -27.963 1.00 22.14 C ATOM 616 C CYS A 50 2.420 13.458 -29.407 1.00 4.44 C ATOM 617 O CYS A 50 2.673 14.319 -30.250 1.00 63.21 O ATOM 618 CB CYS A 50 2.162 14.795 -27.308 1.00 11.04 C ATOM 619 SG CYS A 50 0.450 14.427 -26.806 1.00 54.32 S ATOM 0 H CYS A 50 4.621 14.633 -27.365 1.00 23.12 H new ATOM 0 HA CYS A 50 2.647 12.704 -27.419 1.00 22.14 H new ATOM 0 HB2 CYS A 50 2.726 15.113 -26.431 1.00 11.04 H new ATOM 0 HB3 CYS A 50 2.153 15.635 -28.003 1.00 11.04 H new ATOM 0 HG CYS A 50 -0.365 15.229 -27.425 1.00 54.32 H new