USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 254 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 29 GLN : amide:sc= 0.64 K(o=2.5,f=1.2) USER MOD Set 1.2: A 30 SER OG : rot 158:sc= 1.84 USER MOD Set 2.1: A 17 LYS NZ :NH3+ -106:sc= -0.212 (180deg=-0.676) USER MOD Set 2.2: A 20 GLN : amide:sc= 0 K(o=-0.21,f=-0.91) USER MOD Single : A 6 LYS NZ :NH3+ -132:sc= 0.157 (180deg=0.0632) USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.05 USER MOD Single : A 14 ASN : amide:sc= -0.153 X(o=-0.15,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 153:sc= 1.21 (180deg=0.478) USER MOD Single : A 26 SER OG : rot -70:sc= 0.479 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -41:sc= 1.03 USER MOD Single : A 35 TYR OH : rot 134:sc= 2.02 USER MOD Single : A 36 THR OG1 : rot 117:sc= 0.698 USER MOD Single : A 40 LYS NZ :NH3+ -179:sc= 0.531 (180deg=0.518) USER MOD ----------------------------------------------------------------- ATOM 58 N CYS A 5 10.096 -0.608 -3.890 1.00 0.00 N ATOM 59 CA CYS A 5 9.305 -0.357 -2.701 1.00 0.00 C ATOM 60 C CYS A 5 8.375 -1.538 -2.460 1.00 0.00 C ATOM 61 O CYS A 5 7.549 -1.855 -3.313 1.00 0.00 O ATOM 62 CB CYS A 5 8.483 0.918 -2.869 1.00 0.00 C ATOM 63 SG CYS A 5 7.219 1.140 -1.589 1.00 0.00 S ATOM 0 HA CYS A 5 9.972 -0.232 -1.848 1.00 0.00 H new ATOM 0 HB2 CYS A 5 9.154 1.777 -2.858 1.00 0.00 H new ATOM 0 HB3 CYS A 5 8.000 0.903 -3.846 1.00 0.00 H new ATOM 68 N LYS A 6 8.502 -2.154 -1.282 1.00 0.00 N ATOM 69 CA LYS A 6 7.567 -3.134 -0.760 1.00 0.00 C ATOM 70 C LYS A 6 7.262 -2.754 0.686 1.00 0.00 C ATOM 71 O LYS A 6 7.718 -3.407 1.622 1.00 0.00 O ATOM 72 CB LYS A 6 8.139 -4.554 -0.895 1.00 0.00 C ATOM 73 CG LYS A 6 8.358 -5.003 -2.349 1.00 0.00 C ATOM 74 CD LYS A 6 7.041 -5.117 -3.129 1.00 0.00 C ATOM 75 CE LYS A 6 7.274 -5.587 -4.568 1.00 0.00 C ATOM 76 NZ LYS A 6 6.111 -5.277 -5.421 1.00 0.00 N ATOM 0 H LYS A 6 9.284 -1.974 -0.652 1.00 0.00 H new ATOM 0 HA LYS A 6 6.638 -3.134 -1.329 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.089 -4.604 -0.363 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.462 -5.255 -0.407 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.015 -4.292 -2.851 1.00 0.00 H new ATOM 0 HG3 LYS A 6 8.867 -5.967 -2.356 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.376 -5.816 -2.621 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.539 -4.150 -3.139 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.164 -5.105 -4.972 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.461 -6.661 -4.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.850 -6.119 -5.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.309 -4.992 -4.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.353 -4.500 -6.069 1.00 0.00 H new ATOM 90 N GLY A 7 6.494 -1.672 0.856 1.00 0.00 N ATOM 91 CA GLY A 7 6.101 -1.158 2.155 1.00 0.00 C ATOM 92 C GLY A 7 5.552 0.260 2.017 1.00 0.00 C ATOM 93 O GLY A 7 5.062 0.639 0.954 1.00 0.00 O ATOM 0 H GLY A 7 6.127 -1.126 0.076 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.345 -1.807 2.597 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.957 -1.160 2.829 1.00 0.00 H new ATOM 97 N ARG A 8 5.664 1.045 3.095 1.00 0.00 N ATOM 98 CA ARG A 8 5.294 2.450 3.129 1.00 0.00 C ATOM 99 C ARG A 8 6.425 3.272 2.502 1.00 0.00 C ATOM 100 O ARG A 8 7.294 3.775 3.213 1.00 0.00 O ATOM 101 CB ARG A 8 5.031 2.846 4.591 1.00 0.00 C ATOM 102 CG ARG A 8 4.331 4.206 4.682 1.00 0.00 C ATOM 103 CD ARG A 8 4.911 5.090 5.789 1.00 0.00 C ATOM 104 NE ARG A 8 6.215 5.642 5.394 1.00 0.00 N ATOM 105 CZ ARG A 8 6.392 6.670 4.543 1.00 0.00 C ATOM 106 NH1 ARG A 8 5.342 7.300 3.996 1.00 0.00 N ATOM 107 NH2 ARG A 8 7.635 7.067 4.238 1.00 0.00 N ATOM 0 H ARG A 8 6.024 0.704 3.986 1.00 0.00 H new ATOM 0 HA ARG A 8 4.386 2.641 2.556 1.00 0.00 H new ATOM 0 HB2 ARG A 8 4.416 2.085 5.071 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.975 2.883 5.135 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.420 4.722 3.726 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.267 4.052 4.864 1.00 0.00 H new ATOM 0 HD2 ARG A 8 4.220 5.903 6.009 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.021 4.508 6.704 1.00 0.00 H new ATOM 0 HE ARG A 8 7.049 5.213 5.795 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.393 7.002 4.223 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.492 8.077 3.353 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.438 6.591 4.650 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.778 7.845 3.594 1.00 0.00 H new ATOM 121 N CYS A 9 6.439 3.377 1.169 1.00 0.00 N ATOM 122 CA CYS A 9 7.562 3.939 0.429 1.00 0.00 C ATOM 123 C CYS A 9 7.132 4.381 -0.973 1.00 0.00 C ATOM 124 O CYS A 9 5.977 4.203 -1.358 1.00 0.00 O ATOM 125 CB CYS A 9 8.726 2.933 0.401 1.00 0.00 C ATOM 126 SG CYS A 9 8.298 1.187 0.148 1.00 0.00 S ATOM 0 H CYS A 9 5.667 3.072 0.576 1.00 0.00 H new ATOM 0 HA CYS A 9 7.914 4.836 0.938 1.00 0.00 H new ATOM 0 HB2 CYS A 9 9.413 3.232 -0.390 1.00 0.00 H new ATOM 0 HB3 CYS A 9 9.269 3.016 1.343 1.00 0.00 H new ATOM 131 N THR A 10 8.074 4.990 -1.709 1.00 0.00 N ATOM 132 CA THR A 10 7.861 5.650 -2.995 1.00 0.00 C ATOM 133 C THR A 10 6.626 6.548 -2.947 1.00 0.00 C ATOM 134 O THR A 10 5.736 6.463 -3.791 1.00 0.00 O ATOM 135 CB THR A 10 7.872 4.649 -4.164 1.00 0.00 C ATOM 136 OG1 THR A 10 7.087 3.515 -3.877 1.00 0.00 O ATOM 137 CG2 THR A 10 9.307 4.206 -4.462 1.00 0.00 C ATOM 0 H THR A 10 9.047 5.035 -1.406 1.00 0.00 H new ATOM 0 HA THR A 10 8.705 6.312 -3.191 1.00 0.00 H new ATOM 0 HB THR A 10 7.450 5.152 -5.034 1.00 0.00 H new ATOM 0 HG1 THR A 10 7.112 2.898 -4.638 1.00 0.00 H new ATOM 0 HG21 THR A 10 9.305 3.498 -5.291 1.00 0.00 H new ATOM 0 HG22 THR A 10 9.908 5.075 -4.729 1.00 0.00 H new ATOM 0 HG23 THR A 10 9.731 3.729 -3.579 1.00 0.00 H new ATOM 145 N GLU A 11 6.612 7.428 -1.943 1.00 0.00 N ATOM 146 CA GLU A 11 5.600 8.453 -1.757 1.00 0.00 C ATOM 147 C GLU A 11 5.876 9.646 -2.672 1.00 0.00 C ATOM 148 O GLU A 11 4.936 10.292 -3.136 1.00 0.00 O ATOM 149 CB GLU A 11 5.529 8.831 -0.273 1.00 0.00 C ATOM 150 CG GLU A 11 6.805 9.484 0.273 1.00 0.00 C ATOM 151 CD GLU A 11 6.840 9.416 1.796 1.00 0.00 C ATOM 152 OE1 GLU A 11 5.768 9.612 2.408 1.00 0.00 O ATOM 153 OE2 GLU A 11 7.932 9.126 2.331 1.00 0.00 O ATOM 0 H GLU A 11 7.330 7.441 -1.218 1.00 0.00 H new ATOM 0 HA GLU A 11 4.619 8.074 -2.042 1.00 0.00 H new ATOM 0 HB2 GLU A 11 4.693 9.514 -0.124 1.00 0.00 H new ATOM 0 HB3 GLU A 11 5.316 7.934 0.309 1.00 0.00 H new ATOM 0 HG2 GLU A 11 7.680 8.981 -0.138 1.00 0.00 H new ATOM 0 HG3 GLU A 11 6.854 10.524 -0.050 1.00 0.00 H new ATOM 160 N GLY A 12 7.160 9.893 -2.971 1.00 0.00 N ATOM 161 CA GLY A 12 7.599 10.836 -3.986 1.00 0.00 C ATOM 162 C GLY A 12 7.285 10.261 -5.365 1.00 0.00 C ATOM 163 O GLY A 12 8.155 9.707 -6.033 1.00 0.00 O ATOM 0 H GLY A 12 7.933 9.426 -2.497 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.096 11.794 -3.854 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.669 11.022 -3.890 1.00 0.00 H new ATOM 167 N PHE A 13 6.013 10.374 -5.749 1.00 0.00 N ATOM 168 CA PHE A 13 5.411 9.741 -6.909 1.00 0.00 C ATOM 169 C PHE A 13 4.047 10.389 -7.123 1.00 0.00 C ATOM 170 O PHE A 13 3.747 10.887 -8.207 1.00 0.00 O ATOM 171 CB PHE A 13 5.265 8.234 -6.646 1.00 0.00 C ATOM 172 CG PHE A 13 4.333 7.520 -7.603 1.00 0.00 C ATOM 173 CD1 PHE A 13 4.750 7.240 -8.916 1.00 0.00 C ATOM 174 CD2 PHE A 13 3.025 7.197 -7.202 1.00 0.00 C ATOM 175 CE1 PHE A 13 3.871 6.611 -9.813 1.00 0.00 C ATOM 176 CE2 PHE A 13 2.126 6.634 -8.121 1.00 0.00 C ATOM 177 CZ PHE A 13 2.558 6.306 -9.416 1.00 0.00 C ATOM 0 H PHE A 13 5.345 10.941 -5.227 1.00 0.00 H new ATOM 0 HA PHE A 13 6.027 9.870 -7.799 1.00 0.00 H new ATOM 0 HB2 PHE A 13 6.250 7.770 -6.703 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.903 8.088 -5.628 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.746 7.509 -9.235 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.711 7.382 -6.185 1.00 0.00 H new ATOM 0 HE1 PHE A 13 4.205 6.361 -10.809 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.101 6.453 -7.832 1.00 0.00 H new ATOM 0 HZ PHE A 13 1.883 5.821 -10.105 1.00 0.00 H new ATOM 187 N ASN A 14 3.236 10.384 -6.061 1.00 0.00 N ATOM 188 CA ASN A 14 1.910 10.972 -6.017 1.00 0.00 C ATOM 189 C ASN A 14 1.545 11.138 -4.545 1.00 0.00 C ATOM 190 O ASN A 14 1.386 12.256 -4.061 1.00 0.00 O ATOM 191 CB ASN A 14 0.918 10.072 -6.762 1.00 0.00 C ATOM 192 CG ASN A 14 -0.521 10.516 -6.544 1.00 0.00 C ATOM 193 OD1 ASN A 14 -0.875 11.660 -6.816 1.00 0.00 O ATOM 194 ND2 ASN A 14 -1.355 9.604 -6.048 1.00 0.00 N ATOM 0 H ASN A 14 3.504 9.951 -5.177 1.00 0.00 H new ATOM 0 HA ASN A 14 1.880 11.944 -6.510 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.145 10.085 -7.828 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.036 9.043 -6.424 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.332 9.844 -5.879 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.017 8.665 -5.837 1.00 0.00 H new ATOM 201 N VAL A 15 1.465 10.009 -3.836 1.00 0.00 N ATOM 202 CA VAL A 15 1.342 9.928 -2.393 1.00 0.00 C ATOM 203 C VAL A 15 1.874 8.553 -1.981 1.00 0.00 C ATOM 204 O VAL A 15 2.089 7.702 -2.844 1.00 0.00 O ATOM 205 CB VAL A 15 -0.123 10.178 -1.980 1.00 0.00 C ATOM 206 CG1 VAL A 15 -1.064 9.068 -2.458 1.00 0.00 C ATOM 207 CG2 VAL A 15 -0.286 10.353 -0.466 1.00 0.00 C ATOM 0 H VAL A 15 1.486 9.091 -4.279 1.00 0.00 H new ATOM 0 HA VAL A 15 1.924 10.693 -1.878 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.399 11.110 -2.472 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.082 9.293 -2.141 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.028 9.004 -3.546 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -0.752 8.116 -2.028 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.336 10.526 -0.231 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.056 9.452 0.043 1.00 0.00 H new ATOM 0 HG23 VAL A 15 0.306 11.205 -0.132 1.00 0.00 H new ATOM 217 N ASP A 16 2.092 8.338 -0.677 1.00 0.00 N ATOM 218 CA ASP A 16 2.426 7.031 -0.129 1.00 0.00 C ATOM 219 C ASP A 16 1.410 6.007 -0.626 1.00 0.00 C ATOM 220 O ASP A 16 0.215 6.154 -0.385 1.00 0.00 O ATOM 221 CB ASP A 16 2.445 7.086 1.398 1.00 0.00 C ATOM 222 CG ASP A 16 2.541 5.680 1.977 1.00 0.00 C ATOM 223 OD1 ASP A 16 3.414 4.924 1.499 1.00 0.00 O ATOM 224 OD2 ASP A 16 1.719 5.381 2.870 1.00 0.00 O ATOM 0 H ASP A 16 2.040 9.075 0.026 1.00 0.00 H new ATOM 0 HA ASP A 16 3.420 6.735 -0.464 1.00 0.00 H new ATOM 0 HB2 ASP A 16 3.291 7.684 1.737 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.542 7.576 1.762 1.00 0.00 H new ATOM 229 N LYS A 17 1.905 5.012 -1.360 1.00 0.00 N ATOM 230 CA LYS A 17 1.118 4.229 -2.298 1.00 0.00 C ATOM 231 C LYS A 17 0.124 3.311 -1.589 1.00 0.00 C ATOM 232 O LYS A 17 -1.052 3.285 -1.948 1.00 0.00 O ATOM 233 CB LYS A 17 2.050 3.418 -3.200 1.00 0.00 C ATOM 234 CG LYS A 17 3.146 4.256 -3.871 1.00 0.00 C ATOM 235 CD LYS A 17 4.014 3.387 -4.792 1.00 0.00 C ATOM 236 CE LYS A 17 3.251 2.812 -5.987 1.00 0.00 C ATOM 237 NZ LYS A 17 2.692 3.886 -6.821 1.00 0.00 N ATOM 0 H LYS A 17 2.883 4.726 -1.315 1.00 0.00 H new ATOM 0 HA LYS A 17 0.534 4.921 -2.905 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.518 2.631 -2.609 1.00 0.00 H new ATOM 0 HB3 LYS A 17 1.457 2.927 -3.972 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.692 5.062 -4.447 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.771 4.722 -3.109 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.850 3.983 -5.158 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.436 2.566 -4.212 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.919 2.192 -6.585 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.448 2.166 -5.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.664 3.941 -6.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.129 4.793 -6.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.887 3.685 -7.823 1.00 0.00 H new ATOM 251 N LYS A 18 0.615 2.559 -0.594 1.00 0.00 N ATOM 252 CA LYS A 18 -0.133 1.640 0.258 1.00 0.00 C ATOM 253 C LYS A 18 -0.495 0.353 -0.485 1.00 0.00 C ATOM 254 O LYS A 18 -0.012 -0.711 -0.102 1.00 0.00 O ATOM 255 CB LYS A 18 -1.334 2.309 0.939 1.00 0.00 C ATOM 256 CG LYS A 18 -0.882 3.479 1.818 1.00 0.00 C ATOM 257 CD LYS A 18 -2.105 4.180 2.414 1.00 0.00 C ATOM 258 CE LYS A 18 -1.722 5.384 3.279 1.00 0.00 C ATOM 259 NZ LYS A 18 -0.898 6.356 2.540 1.00 0.00 N ATOM 0 H LYS A 18 1.606 2.582 -0.353 1.00 0.00 H new ATOM 0 HA LYS A 18 0.528 1.348 1.074 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.033 2.666 0.183 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.867 1.577 1.546 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.233 3.117 2.616 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.298 4.185 1.228 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.761 4.509 1.608 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.671 3.469 3.016 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.627 5.875 3.638 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.176 5.040 4.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.034 7.305 2.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.104 6.089 2.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.181 6.362 1.539 1.00 0.00 H new ATOM 273 N CYS A 19 -1.319 0.439 -1.537 1.00 0.00 N ATOM 274 CA CYS A 19 -1.535 -0.688 -2.436 1.00 0.00 C ATOM 275 C CYS A 19 -2.049 -0.250 -3.807 1.00 0.00 C ATOM 276 O CYS A 19 -3.237 -0.365 -4.112 1.00 0.00 O ATOM 277 CB CYS A 19 -2.446 -1.748 -1.826 1.00 0.00 C ATOM 278 SG CYS A 19 -2.417 -3.249 -2.822 1.00 0.00 S ATOM 0 H CYS A 19 -1.844 1.279 -1.781 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.556 -1.143 -2.585 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.124 -1.972 -0.809 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.465 -1.367 -1.761 1.00 0.00 H new ATOM 283 N GLN A 20 -1.121 0.186 -4.660 1.00 0.00 N ATOM 284 CA GLN A 20 -1.327 0.285 -6.093 1.00 0.00 C ATOM 285 C GLN A 20 -1.579 -1.116 -6.660 1.00 0.00 C ATOM 286 O GLN A 20 -2.512 -1.298 -7.440 1.00 0.00 O ATOM 287 CB GLN A 20 -0.104 0.965 -6.714 1.00 0.00 C ATOM 288 CG GLN A 20 -0.234 1.153 -8.228 1.00 0.00 C ATOM 289 CD GLN A 20 0.962 1.931 -8.765 1.00 0.00 C ATOM 290 OE1 GLN A 20 0.853 3.119 -9.064 1.00 0.00 O ATOM 291 NE2 GLN A 20 2.125 1.283 -8.847 1.00 0.00 N ATOM 0 H GLN A 20 -0.192 0.484 -4.363 1.00 0.00 H new ATOM 0 HA GLN A 20 -2.201 0.891 -6.331 1.00 0.00 H new ATOM 0 HB2 GLN A 20 0.044 1.937 -6.243 1.00 0.00 H new ATOM 0 HB3 GLN A 20 0.784 0.370 -6.501 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -0.296 0.182 -8.719 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -1.157 1.685 -8.458 1.00 0.00 H new ATOM 0 HE21 GLN A 20 2.179 0.297 -8.591 1.00 0.00 H new ATOM 0 HE22 GLN A 20 2.961 1.773 -9.166 1.00 0.00 H new ATOM 300 N CYS A 21 -0.779 -2.106 -6.240 1.00 0.00 N ATOM 301 CA CYS A 21 -1.034 -3.516 -6.522 1.00 0.00 C ATOM 302 C CYS A 21 -0.594 -4.396 -5.353 1.00 0.00 C ATOM 303 O CYS A 21 -1.252 -5.387 -5.048 1.00 0.00 O ATOM 304 CB CYS A 21 -0.361 -3.953 -7.826 1.00 0.00 C ATOM 305 SG CYS A 21 -0.718 -5.652 -8.364 1.00 0.00 S ATOM 0 H CYS A 21 0.066 -1.945 -5.693 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.109 -3.640 -6.649 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.666 -3.269 -8.618 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.718 -3.847 -7.710 1.00 0.00 H new ATOM 310 N ASP A 22 0.494 -4.033 -4.666 1.00 0.00 N ATOM 311 CA ASP A 22 0.867 -4.709 -3.436 1.00 0.00 C ATOM 312 C ASP A 22 1.599 -3.756 -2.505 1.00 0.00 C ATOM 313 O ASP A 22 1.095 -3.431 -1.432 1.00 0.00 O ATOM 314 CB ASP A 22 1.628 -6.023 -3.702 1.00 0.00 C ATOM 315 CG ASP A 22 3.003 -5.850 -4.341 1.00 0.00 C ATOM 316 OD1 ASP A 22 3.055 -5.538 -5.549 1.00 0.00 O ATOM 317 OD2 ASP A 22 3.999 -6.007 -3.602 1.00 0.00 O ATOM 0 H ASP A 22 1.123 -3.280 -4.944 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.044 -5.013 -2.920 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.746 -6.555 -2.758 1.00 0.00 H new ATOM 0 HB3 ASP A 22 1.019 -6.654 -4.349 1.00 0.00 H new ATOM 322 N GLU A 23 2.802 -3.339 -2.905 1.00 0.00 N ATOM 323 CA GLU A 23 3.788 -2.752 -2.022 1.00 0.00 C ATOM 324 C GLU A 23 3.854 -3.576 -0.730 1.00 0.00 C ATOM 325 O GLU A 23 3.718 -3.038 0.369 1.00 0.00 O ATOM 326 CB GLU A 23 3.510 -1.259 -1.808 1.00 0.00 C ATOM 327 CG GLU A 23 3.409 -0.513 -3.147 1.00 0.00 C ATOM 328 CD GLU A 23 1.972 -0.429 -3.656 1.00 0.00 C ATOM 329 OE1 GLU A 23 1.275 0.500 -3.200 1.00 0.00 O ATOM 330 OE2 GLU A 23 1.578 -1.275 -4.491 1.00 0.00 O ATOM 0 H GLU A 23 3.116 -3.405 -3.873 1.00 0.00 H new ATOM 0 HA GLU A 23 4.780 -2.789 -2.472 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.582 -1.136 -1.250 1.00 0.00 H new ATOM 0 HB3 GLU A 23 4.305 -0.822 -1.205 1.00 0.00 H new ATOM 0 HG2 GLU A 23 3.810 0.494 -3.031 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.026 -1.019 -3.890 1.00 0.00 H new ATOM 337 N LEU A 24 4.013 -4.896 -0.902 1.00 0.00 N ATOM 338 CA LEU A 24 3.933 -5.938 0.113 1.00 0.00 C ATOM 339 C LEU A 24 2.471 -6.330 0.351 1.00 0.00 C ATOM 340 O LEU A 24 2.070 -7.445 0.015 1.00 0.00 O ATOM 341 CB LEU A 24 4.694 -5.552 1.395 1.00 0.00 C ATOM 342 CG LEU A 24 5.216 -6.756 2.196 1.00 0.00 C ATOM 343 CD1 LEU A 24 6.106 -6.246 3.334 1.00 0.00 C ATOM 344 CD2 LEU A 24 4.089 -7.603 2.792 1.00 0.00 C ATOM 0 H LEU A 24 4.215 -5.284 -1.823 1.00 0.00 H new ATOM 0 HA LEU A 24 4.442 -6.830 -0.253 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.536 -4.913 1.128 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.036 -4.962 2.033 1.00 0.00 H new ATOM 0 HG LEU A 24 5.774 -7.390 1.507 1.00 0.00 H new ATOM 0 HD11 LEU A 24 6.482 -7.092 3.909 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.945 -5.689 2.918 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.525 -5.594 3.986 1.00 0.00 H new ATOM 0 HD21 LEU A 24 4.516 -8.439 3.346 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.490 -6.990 3.465 1.00 0.00 H new ATOM 0 HD23 LEU A 24 3.458 -7.985 1.990 1.00 0.00 H new ATOM 356 N CYS A 25 1.683 -5.429 0.945 1.00 0.00 N ATOM 357 CA CYS A 25 0.333 -5.729 1.408 1.00 0.00 C ATOM 358 C CYS A 25 -0.599 -6.079 0.252 1.00 0.00 C ATOM 359 O CYS A 25 -0.949 -5.215 -0.544 1.00 0.00 O ATOM 360 CB CYS A 25 -0.222 -4.554 2.207 1.00 0.00 C ATOM 361 SG CYS A 25 -1.907 -4.858 2.800 1.00 0.00 S ATOM 0 H CYS A 25 1.970 -4.465 1.117 1.00 0.00 H new ATOM 0 HA CYS A 25 0.391 -6.605 2.055 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.430 -4.356 3.058 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.214 -3.659 1.585 1.00 0.00 H new ATOM 366 N SER A 26 -1.010 -7.349 0.175 1.00 0.00 N ATOM 367 CA SER A 26 -1.847 -7.872 -0.897 1.00 0.00 C ATOM 368 C SER A 26 -2.492 -9.182 -0.454 1.00 0.00 C ATOM 369 O SER A 26 -3.701 -9.353 -0.585 1.00 0.00 O ATOM 370 CB SER A 26 -1.008 -8.079 -2.161 1.00 0.00 C ATOM 371 OG SER A 26 0.191 -8.768 -1.859 1.00 0.00 O ATOM 0 H SER A 26 -0.763 -8.051 0.872 1.00 0.00 H new ATOM 0 HA SER A 26 -2.637 -7.156 -1.123 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.582 -8.643 -2.896 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.775 -7.114 -2.611 1.00 0.00 H new ATOM 0 HG SER A 26 0.782 -8.184 -1.340 1.00 0.00 H new ATOM 377 N TYR A 27 -1.664 -10.084 0.086 1.00 0.00 N ATOM 378 CA TYR A 27 -2.016 -11.394 0.616 1.00 0.00 C ATOM 379 C TYR A 27 -3.304 -11.402 1.447 1.00 0.00 C ATOM 380 O TYR A 27 -4.040 -12.386 1.414 1.00 0.00 O ATOM 381 CB TYR A 27 -0.833 -11.916 1.444 1.00 0.00 C ATOM 382 CG TYR A 27 -0.479 -11.052 2.642 1.00 0.00 C ATOM 383 CD1 TYR A 27 -1.100 -11.281 3.883 1.00 0.00 C ATOM 384 CD2 TYR A 27 0.409 -9.971 2.495 1.00 0.00 C ATOM 385 CE1 TYR A 27 -0.874 -10.404 4.957 1.00 0.00 C ATOM 386 CE2 TYR A 27 0.644 -9.104 3.575 1.00 0.00 C ATOM 387 CZ TYR A 27 -0.007 -9.311 4.801 1.00 0.00 C ATOM 388 OH TYR A 27 0.206 -8.450 5.837 1.00 0.00 O ATOM 0 H TYR A 27 -0.664 -9.899 0.167 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.219 -12.049 -0.231 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -1.065 -12.923 1.792 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.041 -11.996 0.797 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.752 -12.133 4.011 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.910 -9.808 1.552 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -1.367 -10.571 5.903 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.328 -8.276 3.462 1.00 0.00 H new ATOM 0 HH TYR A 27 0.834 -7.752 5.558 1.00 0.00 H new ATOM 398 N TYR A 28 -3.567 -10.324 2.198 1.00 0.00 N ATOM 399 CA TYR A 28 -4.725 -10.212 3.075 1.00 0.00 C ATOM 400 C TYR A 28 -6.044 -10.391 2.310 1.00 0.00 C ATOM 401 O TYR A 28 -7.003 -10.924 2.865 1.00 0.00 O ATOM 402 CB TYR A 28 -4.685 -8.877 3.836 1.00 0.00 C ATOM 403 CG TYR A 28 -5.274 -7.703 3.077 1.00 0.00 C ATOM 404 CD1 TYR A 28 -4.626 -7.212 1.931 1.00 0.00 C ATOM 405 CD2 TYR A 28 -6.569 -7.252 3.392 1.00 0.00 C ATOM 406 CE1 TYR A 28 -5.304 -6.348 1.057 1.00 0.00 C ATOM 407 CE2 TYR A 28 -7.228 -6.349 2.543 1.00 0.00 C ATOM 408 CZ TYR A 28 -6.609 -5.924 1.357 1.00 0.00 C ATOM 409 OH TYR A 28 -7.282 -5.115 0.490 1.00 0.00 O ATOM 0 H TYR A 28 -2.969 -9.498 2.209 1.00 0.00 H new ATOM 0 HA TYR A 28 -4.679 -11.023 3.802 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -5.224 -8.993 4.776 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -3.650 -8.648 4.088 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -3.606 -7.499 1.723 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -7.057 -7.602 4.290 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -4.821 -6.009 0.152 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -8.210 -5.982 2.802 1.00 0.00 H new ATOM 0 HH TYR A 28 -8.172 -4.917 0.851 1.00 0.00 H new ATOM 419 N GLN A 29 -6.091 -9.947 1.046 1.00 0.00 N ATOM 420 CA GLN A 29 -7.247 -10.078 0.175 1.00 0.00 C ATOM 421 C GLN A 29 -6.769 -10.056 -1.277 1.00 0.00 C ATOM 422 O GLN A 29 -6.773 -11.091 -1.939 1.00 0.00 O ATOM 423 CB GLN A 29 -8.253 -8.954 0.463 1.00 0.00 C ATOM 424 CG GLN A 29 -9.543 -9.089 -0.353 1.00 0.00 C ATOM 425 CD GLN A 29 -10.287 -7.758 -0.394 1.00 0.00 C ATOM 426 OE1 GLN A 29 -11.076 -7.456 0.497 1.00 0.00 O ATOM 427 NE2 GLN A 29 -10.028 -6.955 -1.429 1.00 0.00 N ATOM 0 H GLN A 29 -5.303 -9.477 0.599 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.759 -11.023 0.359 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -8.498 -8.955 1.525 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.789 -7.992 0.244 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -9.308 -9.413 -1.367 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -10.181 -9.856 0.087 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -9.365 -7.246 -2.147 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -10.493 -6.050 -1.501 1.00 0.00 H new ATOM 436 N SER A 30 -6.373 -8.875 -1.769 1.00 0.00 N ATOM 437 CA SER A 30 -5.989 -8.667 -3.155 1.00 0.00 C ATOM 438 C SER A 30 -5.344 -7.290 -3.312 1.00 0.00 C ATOM 439 O SER A 30 -4.137 -7.193 -3.526 1.00 0.00 O ATOM 440 CB SER A 30 -7.216 -8.810 -4.070 1.00 0.00 C ATOM 441 OG SER A 30 -8.299 -8.037 -3.584 1.00 0.00 O ATOM 0 H SER A 30 -6.312 -8.030 -1.200 1.00 0.00 H new ATOM 0 HA SER A 30 -5.260 -9.423 -3.446 1.00 0.00 H new ATOM 0 HB2 SER A 30 -6.961 -8.491 -5.081 1.00 0.00 H new ATOM 0 HB3 SER A 30 -7.510 -9.858 -4.131 1.00 0.00 H new ATOM 0 HG SER A 30 -8.918 -7.843 -4.318 1.00 0.00 H new ATOM 447 N CYS A 31 -6.180 -6.245 -3.247 1.00 0.00 N ATOM 448 CA CYS A 31 -5.896 -4.864 -3.621 1.00 0.00 C ATOM 449 C CYS A 31 -5.128 -4.731 -4.941 1.00 0.00 C ATOM 450 O CYS A 31 -4.361 -3.790 -5.136 1.00 0.00 O ATOM 451 CB CYS A 31 -5.318 -4.060 -2.450 1.00 0.00 C ATOM 452 SG CYS A 31 -3.677 -4.512 -1.849 1.00 0.00 S ATOM 0 H CYS A 31 -7.136 -6.356 -2.908 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.854 -4.393 -3.844 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.290 -3.011 -2.745 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.014 -4.137 -1.615 1.00 0.00 H new ATOM 457 N CYS A 32 -5.406 -5.639 -5.883 1.00 0.00 N ATOM 458 CA CYS A 32 -4.972 -5.554 -7.266 1.00 0.00 C ATOM 459 C CYS A 32 -5.989 -6.290 -8.128 1.00 0.00 C ATOM 460 O CYS A 32 -6.662 -7.187 -7.628 1.00 0.00 O ATOM 461 CB CYS A 32 -3.580 -6.161 -7.422 1.00 0.00 C ATOM 462 SG CYS A 32 -2.696 -5.645 -8.917 1.00 0.00 S ATOM 0 H CYS A 32 -5.956 -6.476 -5.690 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.911 -4.512 -7.581 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.982 -5.893 -6.551 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.670 -7.247 -7.425 1.00 0.00 H new ATOM 467 N THR A 33 -6.085 -5.904 -9.406 1.00 0.00 N ATOM 468 CA THR A 33 -7.015 -6.412 -10.411 1.00 0.00 C ATOM 469 C THR A 33 -8.471 -6.053 -10.093 1.00 0.00 C ATOM 470 O THR A 33 -9.076 -5.278 -10.831 1.00 0.00 O ATOM 471 CB THR A 33 -6.794 -7.901 -10.748 1.00 0.00 C ATOM 472 OG1 THR A 33 -7.286 -8.783 -9.762 1.00 0.00 O ATOM 473 CG2 THR A 33 -5.316 -8.208 -11.009 1.00 0.00 C ATOM 0 H THR A 33 -5.474 -5.181 -9.786 1.00 0.00 H new ATOM 0 HA THR A 33 -6.783 -5.887 -11.338 1.00 0.00 H new ATOM 0 HB THR A 33 -7.370 -8.072 -11.657 1.00 0.00 H new ATOM 0 HG1 THR A 33 -7.083 -8.425 -8.872 1.00 0.00 H new ATOM 0 HG21 THR A 33 -5.200 -9.266 -11.243 1.00 0.00 H new ATOM 0 HG22 THR A 33 -4.963 -7.610 -11.849 1.00 0.00 H new ATOM 0 HG23 THR A 33 -4.732 -7.967 -10.121 1.00 0.00 H new ATOM 481 N ASP A 34 -9.028 -6.598 -9.004 1.00 0.00 N ATOM 482 CA ASP A 34 -10.361 -6.273 -8.521 1.00 0.00 C ATOM 483 C ASP A 34 -10.306 -4.941 -7.764 1.00 0.00 C ATOM 484 O ASP A 34 -10.195 -3.894 -8.398 1.00 0.00 O ATOM 485 CB ASP A 34 -10.943 -7.457 -7.727 1.00 0.00 C ATOM 486 CG ASP A 34 -10.030 -7.983 -6.619 1.00 0.00 C ATOM 487 OD1 ASP A 34 -9.095 -8.739 -6.953 1.00 0.00 O ATOM 488 OD2 ASP A 34 -10.287 -7.616 -5.452 1.00 0.00 O ATOM 0 H ASP A 34 -8.549 -7.290 -8.428 1.00 0.00 H new ATOM 0 HA ASP A 34 -11.059 -6.123 -9.344 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -11.892 -7.152 -7.285 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -11.161 -8.271 -8.419 1.00 0.00 H new ATOM 493 N TYR A 35 -10.352 -4.959 -6.428 1.00 0.00 N ATOM 494 CA TYR A 35 -10.090 -3.793 -5.599 1.00 0.00 C ATOM 495 C TYR A 35 -8.643 -3.337 -5.812 1.00 0.00 C ATOM 496 O TYR A 35 -7.795 -4.148 -6.173 1.00 0.00 O ATOM 497 CB TYR A 35 -10.360 -4.161 -4.133 1.00 0.00 C ATOM 498 CG TYR A 35 -9.895 -3.131 -3.121 1.00 0.00 C ATOM 499 CD1 TYR A 35 -10.297 -1.789 -3.246 1.00 0.00 C ATOM 500 CD2 TYR A 35 -8.933 -3.481 -2.157 1.00 0.00 C ATOM 501 CE1 TYR A 35 -9.644 -0.790 -2.512 1.00 0.00 C ATOM 502 CE2 TYR A 35 -8.336 -2.486 -1.368 1.00 0.00 C ATOM 503 CZ TYR A 35 -8.675 -1.140 -1.562 1.00 0.00 C ATOM 504 OH TYR A 35 -8.079 -0.174 -0.810 1.00 0.00 O ATOM 0 H TYR A 35 -10.576 -5.797 -5.892 1.00 0.00 H new ATOM 0 HA TYR A 35 -10.745 -2.966 -5.872 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -11.431 -4.318 -4.004 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -9.870 -5.110 -3.915 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -11.109 -1.528 -3.908 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -8.654 -4.516 -2.024 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -9.887 0.249 -2.678 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -7.615 -2.757 -0.611 1.00 0.00 H new ATOM 0 HH TYR A 35 -8.062 -0.454 0.129 1.00 0.00 H new ATOM 514 N THR A 36 -8.364 -2.045 -5.598 1.00 0.00 N ATOM 515 CA THR A 36 -7.025 -1.474 -5.591 1.00 0.00 C ATOM 516 C THR A 36 -7.099 -0.036 -5.072 1.00 0.00 C ATOM 517 O THR A 36 -7.997 0.705 -5.463 1.00 0.00 O ATOM 518 CB THR A 36 -6.377 -1.555 -6.985 1.00 0.00 C ATOM 519 OG1 THR A 36 -5.233 -0.731 -7.041 1.00 0.00 O ATOM 520 CG2 THR A 36 -7.331 -1.165 -8.119 1.00 0.00 C ATOM 0 H THR A 36 -9.091 -1.353 -5.420 1.00 0.00 H new ATOM 0 HA THR A 36 -6.386 -2.052 -4.924 1.00 0.00 H new ATOM 0 HB THR A 36 -6.104 -2.600 -7.133 1.00 0.00 H new ATOM 0 HG1 THR A 36 -4.439 -1.284 -7.196 1.00 0.00 H new ATOM 0 HG21 THR A 36 -6.812 -1.244 -9.074 1.00 0.00 H new ATOM 0 HG22 THR A 36 -8.191 -1.834 -8.117 1.00 0.00 H new ATOM 0 HG23 THR A 36 -7.669 -0.139 -7.973 1.00 0.00 H new ATOM 528 N ALA A 37 -6.153 0.338 -4.197 1.00 0.00 N ATOM 529 CA ALA A 37 -5.959 1.674 -3.637 1.00 0.00 C ATOM 530 C ALA A 37 -5.024 1.587 -2.433 1.00 0.00 C ATOM 531 O ALA A 37 -3.897 2.077 -2.490 1.00 0.00 O ATOM 532 CB ALA A 37 -7.274 2.362 -3.246 1.00 0.00 C ATOM 0 H ALA A 37 -5.465 -0.327 -3.844 1.00 0.00 H new ATOM 0 HA ALA A 37 -5.513 2.292 -4.417 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -7.060 3.350 -2.837 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -7.908 2.463 -4.127 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -7.789 1.762 -2.496 1.00 0.00 H new ATOM 538 N GLU A 38 -5.508 0.982 -1.342 1.00 0.00 N ATOM 539 CA GLU A 38 -4.807 0.884 -0.071 1.00 0.00 C ATOM 540 C GLU A 38 -4.698 -0.564 0.387 1.00 0.00 C ATOM 541 O GLU A 38 -5.416 -1.438 -0.095 1.00 0.00 O ATOM 542 CB GLU A 38 -5.541 1.684 1.009 1.00 0.00 C ATOM 543 CG GLU A 38 -5.608 3.174 0.692 1.00 0.00 C ATOM 544 CD GLU A 38 -6.073 3.945 1.918 1.00 0.00 C ATOM 545 OE1 GLU A 38 -5.258 4.062 2.859 1.00 0.00 O ATOM 546 OE2 GLU A 38 -7.244 4.379 1.921 1.00 0.00 O ATOM 0 H GLU A 38 -6.425 0.536 -1.326 1.00 0.00 H new ATOM 0 HA GLU A 38 -3.807 1.290 -0.220 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.553 1.294 1.120 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.038 1.542 1.966 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -4.628 3.532 0.377 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.293 3.347 -0.138 1.00 0.00 H new ATOM 553 N CYS A 39 -3.803 -0.783 1.354 1.00 0.00 N ATOM 554 CA CYS A 39 -3.649 -2.039 2.064 1.00 0.00 C ATOM 555 C CYS A 39 -4.959 -2.411 2.758 1.00 0.00 C ATOM 556 O CYS A 39 -5.422 -3.541 2.632 1.00 0.00 O ATOM 557 CB CYS A 39 -2.509 -1.895 3.075 1.00 0.00 C ATOM 558 SG CYS A 39 -2.227 -3.338 4.130 1.00 0.00 S ATOM 0 H CYS A 39 -3.150 -0.065 1.668 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.405 -2.839 1.365 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.589 -1.676 2.532 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -2.716 -1.035 3.711 1.00 0.00 H new ATOM 563 N LYS A 40 -5.572 -1.451 3.461 1.00 0.00 N ATOM 564 CA LYS A 40 -6.927 -1.600 3.972 1.00 0.00 C ATOM 565 C LYS A 40 -7.914 -1.541 2.799 1.00 0.00 C ATOM 566 O LYS A 40 -7.587 -0.944 1.776 1.00 0.00 O ATOM 567 CB LYS A 40 -7.211 -0.516 5.026 1.00 0.00 C ATOM 568 CG LYS A 40 -7.327 0.920 4.485 1.00 0.00 C ATOM 569 CD LYS A 40 -7.956 1.805 5.569 1.00 0.00 C ATOM 570 CE LYS A 40 -8.248 3.230 5.082 1.00 0.00 C ATOM 571 NZ LYS A 40 -7.032 4.052 4.985 1.00 0.00 N ATOM 0 H LYS A 40 -5.139 -0.555 3.687 1.00 0.00 H new ATOM 0 HA LYS A 40 -7.044 -2.566 4.464 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -8.139 -0.768 5.540 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -6.416 -0.542 5.771 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.343 1.301 4.210 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.938 0.936 3.583 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -8.884 1.347 5.912 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -7.286 1.850 6.428 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -8.731 3.185 4.106 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -8.952 3.707 5.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -7.285 5.010 4.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -6.574 4.105 5.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -6.377 3.623 4.301 1.00 0.00 H new ATOM 585 N PRO A 41 -9.124 -2.113 2.913 1.00 0.00 N ATOM 586 CA PRO A 41 -10.159 -1.944 1.907 1.00 0.00 C ATOM 587 C PRO A 41 -10.573 -0.473 1.796 1.00 0.00 C ATOM 588 O PRO A 41 -10.619 0.241 2.798 1.00 0.00 O ATOM 589 CB PRO A 41 -11.317 -2.840 2.353 1.00 0.00 C ATOM 590 CG PRO A 41 -11.136 -2.923 3.867 1.00 0.00 C ATOM 591 CD PRO A 41 -9.616 -2.917 4.019 1.00 0.00 C ATOM 0 HA PRO A 41 -9.815 -2.226 0.912 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -12.283 -2.411 2.087 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -11.266 -3.824 1.887 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -11.598 -2.078 4.378 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -11.582 -3.828 4.280 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -9.318 -2.492 4.977 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -9.213 -3.929 3.980 1.00 0.00 H new