USER MOD reduce.3.24.130724 H: found=0, std=0, add=267, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 268 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 42 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 46 GLN : amide:sc= 0 X(o=0,f=0.055) USER MOD Single : A 9 THR OG1 : rot 33:sc= 0.539 USER MOD Single : A 11 ASN : amide:sc= -0.97 K(o=-0.97,f=-4.4!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -167:sc=-0.000959 (180deg=-0.137) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -109:sc= 0.312 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 GLN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 40 ASN : amide:sc= -4.17 K(o=-4.2,f=-13!) USER MOD Single : A 41 TYR OH : rot -30:sc= -3.78! USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 90 N THR A 9 3.980 4.517 -5.369 1.00 0.00 N ATOM 91 CA THR A 9 4.536 3.180 -5.202 1.00 0.00 C ATOM 92 C THR A 9 4.408 2.708 -3.759 1.00 0.00 C ATOM 93 O THR A 9 4.975 3.309 -2.845 1.00 0.00 O ATOM 94 CB THR A 9 6.019 3.133 -5.616 1.00 0.00 C ATOM 95 OG1 THR A 9 6.773 4.075 -4.846 1.00 0.00 O ATOM 96 CG2 THR A 9 6.176 3.441 -7.098 1.00 0.00 C ATOM 0 HA THR A 9 3.964 2.516 -5.850 1.00 0.00 H new ATOM 0 HB THR A 9 6.395 2.127 -5.427 1.00 0.00 H new ATOM 0 HG1 THR A 9 6.382 4.154 -3.951 1.00 0.00 H new ATOM 0 HG21 THR A 9 7.231 3.402 -7.368 1.00 0.00 H new ATOM 0 HG22 THR A 9 5.625 2.705 -7.683 1.00 0.00 H new ATOM 0 HG23 THR A 9 5.785 4.437 -7.306 1.00 0.00 H new ATOM 104 N CYS A 10 3.661 1.628 -3.558 1.00 0.00 N ATOM 105 CA CYS A 10 3.459 1.074 -2.225 1.00 0.00 C ATOM 106 C CYS A 10 4.608 0.146 -1.842 1.00 0.00 C ATOM 107 O CYS A 10 5.378 -0.290 -2.696 1.00 0.00 O ATOM 108 CB CYS A 10 2.132 0.314 -2.161 1.00 0.00 C ATOM 109 SG CYS A 10 0.671 1.385 -1.965 1.00 0.00 S ATOM 0 H CYS A 10 3.185 1.118 -4.302 1.00 0.00 H new ATOM 0 HA CYS A 10 3.431 1.901 -1.516 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.018 -0.275 -3.071 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.168 -0.389 -1.329 1.00 0.00 H new ATOM 114 N ASN A 11 4.715 -0.152 -0.551 1.00 0.00 N ATOM 115 CA ASN A 11 5.770 -1.028 -0.053 1.00 0.00 C ATOM 116 C ASN A 11 5.183 -2.184 0.749 1.00 0.00 C ATOM 117 O ASN A 11 4.030 -2.133 1.181 1.00 0.00 O ATOM 118 CB ASN A 11 6.752 -0.237 0.814 1.00 0.00 C ATOM 119 CG ASN A 11 7.397 0.908 0.058 1.00 0.00 C ATOM 120 OD1 ASN A 11 7.161 1.090 -1.136 1.00 0.00 O ATOM 121 ND2 ASN A 11 8.218 1.687 0.753 1.00 0.00 N ATOM 0 H ASN A 11 4.084 0.200 0.169 1.00 0.00 H new ATOM 0 HA ASN A 11 6.303 -1.438 -0.911 1.00 0.00 H new ATOM 0 HB2 ASN A 11 6.228 0.156 1.685 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.528 -0.908 1.184 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.682 2.473 0.298 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.385 1.499 1.742 1.00 0.00 H new ATOM 128 N LYS A 12 5.983 -3.227 0.946 1.00 0.00 N ATOM 129 CA LYS A 12 5.546 -4.397 1.699 1.00 0.00 C ATOM 130 C LYS A 12 4.964 -3.989 3.049 1.00 0.00 C ATOM 131 O LYS A 12 3.825 -4.326 3.373 1.00 0.00 O ATOM 132 CB LYS A 12 6.714 -5.362 1.906 1.00 0.00 C ATOM 133 CG LYS A 12 7.301 -5.893 0.609 1.00 0.00 C ATOM 134 CD LYS A 12 6.461 -7.025 0.040 1.00 0.00 C ATOM 135 CE LYS A 12 7.299 -7.967 -0.811 1.00 0.00 C ATOM 136 NZ LYS A 12 8.054 -8.944 0.021 1.00 0.00 N ATOM 0 H LYS A 12 6.939 -3.286 0.594 1.00 0.00 H new ATOM 0 HA LYS A 12 4.767 -4.898 1.124 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.498 -4.855 2.469 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.377 -6.202 2.513 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.366 -5.085 -0.120 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.317 -6.246 0.786 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.000 -7.582 0.855 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.652 -6.612 -0.562 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.651 -8.504 -1.503 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.998 -7.387 -1.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.612 -9.567 -0.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.691 -8.433 0.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.386 -9.515 0.577 1.00 0.00 H new ATOM 150 N PHE A 13 5.752 -3.261 3.832 1.00 0.00 N ATOM 151 CA PHE A 13 5.316 -2.807 5.147 1.00 0.00 C ATOM 152 C PHE A 13 4.014 -2.018 5.045 1.00 0.00 C ATOM 153 O PHE A 13 3.069 -2.259 5.796 1.00 0.00 O ATOM 154 CB PHE A 13 6.398 -1.943 5.798 1.00 0.00 C ATOM 155 CG PHE A 13 7.477 -2.743 6.471 1.00 0.00 C ATOM 156 CD1 PHE A 13 8.390 -3.467 5.723 1.00 0.00 C ATOM 157 CD2 PHE A 13 7.578 -2.768 7.853 1.00 0.00 C ATOM 158 CE1 PHE A 13 9.385 -4.204 6.340 1.00 0.00 C ATOM 159 CE2 PHE A 13 8.570 -3.502 8.476 1.00 0.00 C ATOM 160 CZ PHE A 13 9.474 -4.221 7.718 1.00 0.00 C ATOM 0 H PHE A 13 6.697 -2.972 3.579 1.00 0.00 H new ATOM 0 HA PHE A 13 5.141 -3.686 5.767 1.00 0.00 H new ATOM 0 HB2 PHE A 13 6.849 -1.306 5.038 1.00 0.00 H new ATOM 0 HB3 PHE A 13 5.934 -1.284 6.532 1.00 0.00 H new ATOM 0 HD1 PHE A 13 8.325 -3.456 4.645 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.874 -2.208 8.450 1.00 0.00 H new ATOM 0 HE1 PHE A 13 10.091 -4.765 5.745 1.00 0.00 H new ATOM 0 HE2 PHE A 13 8.638 -3.513 9.554 1.00 0.00 H new ATOM 0 HZ PHE A 13 10.249 -4.796 8.203 1.00 0.00 H new ATOM 170 N ARG A 14 3.973 -1.073 4.111 1.00 0.00 N ATOM 171 CA ARG A 14 2.788 -0.247 3.911 1.00 0.00 C ATOM 172 C ARG A 14 1.525 -1.103 3.891 1.00 0.00 C ATOM 173 O ARG A 14 0.587 -0.862 4.652 1.00 0.00 O ATOM 174 CB ARG A 14 2.904 0.541 2.605 1.00 0.00 C ATOM 175 CG ARG A 14 4.107 1.470 2.559 1.00 0.00 C ATOM 176 CD ARG A 14 3.800 2.812 3.202 1.00 0.00 C ATOM 177 NE ARG A 14 2.964 3.650 2.347 1.00 0.00 N ATOM 178 CZ ARG A 14 2.908 4.974 2.444 1.00 0.00 C ATOM 179 NH1 ARG A 14 3.637 5.607 3.353 1.00 0.00 N ATOM 180 NH2 ARG A 14 2.123 5.668 1.631 1.00 0.00 N ATOM 0 H ARG A 14 4.747 -0.860 3.481 1.00 0.00 H new ATOM 0 HA ARG A 14 2.719 0.452 4.744 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.964 -0.159 1.772 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.997 1.128 2.463 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.948 1.004 3.072 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.411 1.623 1.523 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.296 2.651 4.155 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.733 3.332 3.419 1.00 0.00 H new ATOM 0 HE ARG A 14 2.392 3.194 1.636 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.243 5.077 3.980 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.592 6.623 3.425 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.561 5.185 0.930 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.081 6.684 1.707 1.00 0.00 H new ATOM 194 N CYS A 15 1.508 -2.103 3.016 1.00 0.00 N ATOM 195 CA CYS A 15 0.361 -2.995 2.894 1.00 0.00 C ATOM 196 C CYS A 15 -0.185 -3.368 4.270 1.00 0.00 C ATOM 197 O CYS A 15 0.502 -3.995 5.073 1.00 0.00 O ATOM 198 CB CYS A 15 0.752 -4.261 2.128 1.00 0.00 C ATOM 199 SG CYS A 15 1.537 -3.941 0.515 1.00 0.00 S ATOM 0 H CYS A 15 2.277 -2.316 2.380 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.419 -2.471 2.342 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.435 -4.848 2.742 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.139 -4.869 1.972 1.00 0.00 H new ATOM 204 N GLY A 16 -1.429 -2.975 4.532 1.00 0.00 N ATOM 205 CA GLY A 16 -2.047 -3.277 5.809 1.00 0.00 C ATOM 206 C GLY A 16 -1.991 -2.106 6.771 1.00 0.00 C ATOM 207 O GLY A 16 -1.734 -2.285 7.961 1.00 0.00 O ATOM 0 H GLY A 16 -2.018 -2.454 3.883 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -3.087 -3.562 5.648 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.547 -4.136 6.257 1.00 0.00 H new ATOM 211 N GLU A 17 -2.233 -0.906 6.254 1.00 0.00 N ATOM 212 CA GLU A 17 -2.206 0.298 7.076 1.00 0.00 C ATOM 213 C GLU A 17 -3.504 1.087 6.928 1.00 0.00 C ATOM 214 O GLU A 17 -4.191 0.990 5.911 1.00 0.00 O ATOM 215 CB GLU A 17 -1.014 1.178 6.693 1.00 0.00 C ATOM 216 CG GLU A 17 -1.049 1.653 5.249 1.00 0.00 C ATOM 217 CD GLU A 17 0.080 2.612 4.924 1.00 0.00 C ATOM 218 OE1 GLU A 17 0.124 3.703 5.530 1.00 0.00 O ATOM 219 OE2 GLU A 17 0.920 2.271 4.064 1.00 0.00 O ATOM 0 H GLU A 17 -2.450 -0.742 5.271 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.103 -0.006 8.118 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.987 2.046 7.352 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.092 0.621 6.862 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.991 0.791 4.585 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.004 2.142 5.054 1.00 0.00 H new ATOM 226 N LYS A 18 -3.834 1.869 7.950 1.00 0.00 N ATOM 227 CA LYS A 18 -5.048 2.676 7.936 1.00 0.00 C ATOM 228 C LYS A 18 -4.766 4.092 8.427 1.00 0.00 C ATOM 229 O LYS A 18 -5.602 4.707 9.090 1.00 0.00 O ATOM 230 CB LYS A 18 -6.127 2.028 8.806 1.00 0.00 C ATOM 231 CG LYS A 18 -6.568 0.662 8.310 1.00 0.00 C ATOM 232 CD LYS A 18 -7.797 0.168 9.057 1.00 0.00 C ATOM 233 CE LYS A 18 -8.355 -1.102 8.433 1.00 0.00 C ATOM 234 NZ LYS A 18 -8.973 -0.842 7.104 1.00 0.00 N ATOM 0 H LYS A 18 -3.277 1.961 8.799 1.00 0.00 H new ATOM 0 HA LYS A 18 -5.405 2.731 6.908 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.751 1.932 9.825 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.994 2.688 8.847 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.786 0.714 7.243 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.754 -0.052 8.435 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.539 -0.020 10.099 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.563 0.944 9.053 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.555 -1.835 8.324 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.099 -1.538 9.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.530 -1.670 6.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.596 -0.011 7.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.226 -0.662 6.403 1.00 0.00 H new ATOM 248 N ARG A 19 -3.585 4.604 8.098 1.00 0.00 N ATOM 249 CA ARG A 19 -3.194 5.948 8.506 1.00 0.00 C ATOM 250 C ARG A 19 -2.167 6.532 7.541 1.00 0.00 C ATOM 251 O ARG A 19 -1.114 5.938 7.304 1.00 0.00 O ATOM 252 CB ARG A 19 -2.623 5.927 9.925 1.00 0.00 C ATOM 253 CG ARG A 19 -3.679 6.061 11.009 1.00 0.00 C ATOM 254 CD ARG A 19 -3.075 5.917 12.397 1.00 0.00 C ATOM 255 NE ARG A 19 -3.979 6.397 13.440 1.00 0.00 N ATOM 256 CZ ARG A 19 -4.081 7.673 13.795 1.00 0.00 C ATOM 257 NH1 ARG A 19 -3.339 8.593 13.192 1.00 0.00 N ATOM 258 NH2 ARG A 19 -4.926 8.030 14.752 1.00 0.00 N ATOM 0 H ARG A 19 -2.882 4.108 7.550 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.083 6.579 8.489 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -2.078 4.995 10.074 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -1.902 6.738 10.029 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.169 7.031 10.923 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.448 5.302 10.865 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.833 4.870 12.580 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.139 6.473 12.444 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.564 5.715 13.922 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.689 8.321 12.455 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.419 9.572 13.466 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.498 7.325 15.216 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.004 9.010 15.024 1.00 0.00 H new ATOM 272 N LEU A 20 -2.479 7.698 6.987 1.00 0.00 N ATOM 273 CA LEU A 20 -1.583 8.363 6.046 1.00 0.00 C ATOM 274 C LEU A 20 -1.794 9.873 6.069 1.00 0.00 C ATOM 275 O LEU A 20 -2.662 10.380 6.781 1.00 0.00 O ATOM 276 CB LEU A 20 -1.808 7.826 4.631 1.00 0.00 C ATOM 277 CG LEU A 20 -3.265 7.649 4.204 1.00 0.00 C ATOM 278 CD1 LEU A 20 -3.852 6.389 4.821 1.00 0.00 C ATOM 279 CD2 LEU A 20 -4.087 8.868 4.594 1.00 0.00 C ATOM 0 H LEU A 20 -3.345 8.203 7.173 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.557 8.153 6.348 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.323 8.502 3.926 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.306 6.862 4.546 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.296 7.547 3.119 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.890 6.279 4.506 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -3.279 5.522 4.492 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.808 6.462 5.908 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.121 8.724 4.282 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.049 9.002 5.675 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.680 9.753 4.105 1.00 0.00 H new ATOM 291 N THR A 21 -0.995 10.589 5.283 1.00 0.00 N ATOM 292 CA THR A 21 -1.093 12.041 5.212 1.00 0.00 C ATOM 293 C THR A 21 -1.138 12.519 3.766 1.00 0.00 C ATOM 294 O THR A 21 -0.175 12.350 3.016 1.00 0.00 O ATOM 295 CB THR A 21 0.088 12.721 5.930 1.00 0.00 C ATOM 296 OG1 THR A 21 -0.067 14.143 5.890 1.00 0.00 O ATOM 297 CG2 THR A 21 1.410 12.331 5.283 1.00 0.00 C ATOM 0 H THR A 21 -0.273 10.186 4.687 1.00 0.00 H new ATOM 0 HA THR A 21 -2.020 12.319 5.713 1.00 0.00 H new ATOM 0 HB THR A 21 0.096 12.387 6.967 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.687 14.567 6.350 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.230 12.823 5.806 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.539 11.250 5.341 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.409 12.641 4.238 1.00 0.00 H new ATOM 305 N ARG A 22 -2.260 13.117 3.379 1.00 0.00 N ATOM 306 CA ARG A 22 -2.429 13.618 2.021 1.00 0.00 C ATOM 307 C ARG A 22 -1.712 12.721 1.015 1.00 0.00 C ATOM 308 O ARG A 22 -1.086 13.204 0.073 1.00 0.00 O ATOM 309 CB ARG A 22 -1.898 15.049 1.912 1.00 0.00 C ATOM 310 CG ARG A 22 -2.583 16.026 2.855 1.00 0.00 C ATOM 311 CD ARG A 22 -1.984 17.419 2.743 1.00 0.00 C ATOM 312 NE ARG A 22 -2.204 18.208 3.953 1.00 0.00 N ATOM 313 CZ ARG A 22 -3.315 18.897 4.189 1.00 0.00 C ATOM 314 NH1 ARG A 22 -4.301 18.894 3.303 1.00 0.00 N ATOM 315 NH2 ARG A 22 -3.442 19.590 5.314 1.00 0.00 N ATOM 0 H ARG A 22 -3.065 13.266 3.987 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.494 13.614 1.791 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.828 15.047 2.119 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.024 15.397 0.887 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.648 16.067 2.628 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.490 15.670 3.881 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.914 17.339 2.552 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.423 17.935 1.889 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.464 18.231 4.655 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -4.208 18.362 2.438 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -5.153 19.424 3.486 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.686 19.594 5.999 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.296 20.119 5.494 1.00 0.00 H new ATOM 329 N SER A 23 -1.809 11.413 1.225 1.00 0.00 N ATOM 330 CA SER A 23 -1.166 10.448 0.341 1.00 0.00 C ATOM 331 C SER A 23 -1.952 10.293 -0.957 1.00 0.00 C ATOM 332 O SER A 23 -3.152 10.017 -0.941 1.00 0.00 O ATOM 333 CB SER A 23 -1.038 9.091 1.038 1.00 0.00 C ATOM 334 OG SER A 23 -0.004 8.316 0.457 1.00 0.00 O ATOM 0 H SER A 23 -2.326 10.997 1.999 1.00 0.00 H new ATOM 0 HA SER A 23 -0.170 10.820 0.101 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.833 9.241 2.098 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.983 8.552 0.969 1.00 0.00 H new ATOM 0 HG SER A 23 -0.396 7.571 -0.044 1.00 0.00 H new ATOM 340 N LEU A 24 -1.267 10.472 -2.082 1.00 0.00 N ATOM 341 CA LEU A 24 -1.899 10.352 -3.390 1.00 0.00 C ATOM 342 C LEU A 24 -2.717 9.067 -3.486 1.00 0.00 C ATOM 343 O LEU A 24 -3.842 9.070 -3.985 1.00 0.00 O ATOM 344 CB LEU A 24 -0.840 10.380 -4.495 1.00 0.00 C ATOM 345 CG LEU A 24 0.044 11.626 -4.545 1.00 0.00 C ATOM 346 CD1 LEU A 24 1.399 11.294 -5.150 1.00 0.00 C ATOM 347 CD2 LEU A 24 -0.638 12.732 -5.336 1.00 0.00 C ATOM 0 H LEU A 24 -0.273 10.701 -2.113 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.573 11.199 -3.519 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.197 9.507 -4.377 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.344 10.277 -5.456 1.00 0.00 H new ATOM 0 HG LEU A 24 0.200 11.979 -3.526 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.015 12.193 -5.178 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.892 10.535 -4.543 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.262 10.916 -6.163 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.006 13.611 -5.361 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.824 12.390 -6.354 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.585 12.989 -4.861 1.00 0.00 H new ATOM 359 N CYS A 25 -2.144 7.971 -3.000 1.00 0.00 N ATOM 360 CA CYS A 25 -2.818 6.679 -3.028 1.00 0.00 C ATOM 361 C CYS A 25 -2.728 5.989 -1.670 1.00 0.00 C ATOM 362 O CYS A 25 -1.923 6.369 -0.821 1.00 0.00 O ATOM 363 CB CYS A 25 -2.208 5.784 -4.109 1.00 0.00 C ATOM 364 SG CYS A 25 -0.425 5.474 -3.896 1.00 0.00 S ATOM 0 H CYS A 25 -1.214 7.952 -2.582 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.869 6.851 -3.260 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.734 4.829 -4.115 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.372 6.245 -5.083 1.00 0.00 H new ATOM 369 N ALA A 26 -3.561 4.972 -1.473 1.00 0.00 N ATOM 370 CA ALA A 26 -3.573 4.227 -0.219 1.00 0.00 C ATOM 371 C ALA A 26 -3.070 2.802 -0.423 1.00 0.00 C ATOM 372 O ALA A 26 -3.365 2.167 -1.436 1.00 0.00 O ATOM 373 CB ALA A 26 -4.975 4.214 0.372 1.00 0.00 C ATOM 0 H ALA A 26 -4.236 4.645 -2.165 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.900 4.726 0.479 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.970 3.655 1.308 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -5.299 5.237 0.562 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -5.661 3.741 -0.330 1.00 0.00 H new ATOM 379 N CYS A 27 -2.308 2.305 0.546 1.00 0.00 N ATOM 380 CA CYS A 27 -1.761 0.956 0.473 1.00 0.00 C ATOM 381 C CYS A 27 -2.538 0.005 1.380 1.00 0.00 C ATOM 382 O CYS A 27 -1.954 -0.850 2.046 1.00 0.00 O ATOM 383 CB CYS A 27 -0.283 0.959 0.866 1.00 0.00 C ATOM 384 SG CYS A 27 0.738 2.123 -0.094 1.00 0.00 S ATOM 0 H CYS A 27 -2.055 2.817 1.391 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.855 0.608 -0.556 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.200 1.206 1.924 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.117 -0.047 0.741 1.00 0.00 H new ATOM 389 N SER A 28 -3.858 0.162 1.402 1.00 0.00 N ATOM 390 CA SER A 28 -4.714 -0.679 2.229 1.00 0.00 C ATOM 391 C SER A 28 -5.659 -1.509 1.365 1.00 0.00 C ATOM 392 O SER A 28 -5.941 -1.157 0.220 1.00 0.00 O ATOM 393 CB SER A 28 -5.519 0.180 3.205 1.00 0.00 C ATOM 394 OG SER A 28 -6.375 1.073 2.513 1.00 0.00 O ATOM 0 H SER A 28 -4.357 0.864 0.856 1.00 0.00 H new ATOM 0 HA SER A 28 -4.076 -1.358 2.795 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.110 -0.463 3.858 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.839 0.744 3.844 1.00 0.00 H new ATOM 0 HG SER A 28 -6.880 1.609 3.159 1.00 0.00 H new ATOM 400 N ASP A 29 -6.145 -2.612 1.923 1.00 0.00 N ATOM 401 CA ASP A 29 -7.059 -3.494 1.206 1.00 0.00 C ATOM 402 C ASP A 29 -8.495 -2.990 1.312 1.00 0.00 C ATOM 403 O ASP A 29 -9.435 -3.779 1.403 1.00 0.00 O ATOM 404 CB ASP A 29 -6.964 -4.918 1.753 1.00 0.00 C ATOM 405 CG ASP A 29 -6.581 -4.950 3.220 1.00 0.00 C ATOM 406 OD1 ASP A 29 -7.206 -4.215 4.012 1.00 0.00 O ATOM 407 OD2 ASP A 29 -5.655 -5.710 3.575 1.00 0.00 O ATOM 0 H ASP A 29 -5.921 -2.917 2.870 1.00 0.00 H new ATOM 0 HA ASP A 29 -6.770 -3.498 0.155 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -7.922 -5.420 1.620 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -6.228 -5.478 1.176 1.00 0.00 H new ATOM 412 N ASP A 30 -8.656 -1.670 1.300 1.00 0.00 N ATOM 413 CA ASP A 30 -9.977 -1.061 1.396 1.00 0.00 C ATOM 414 C ASP A 30 -10.180 -0.027 0.292 1.00 0.00 C ATOM 415 O ASP A 30 -11.274 0.106 -0.256 1.00 0.00 O ATOM 416 CB ASP A 30 -10.162 -0.406 2.765 1.00 0.00 C ATOM 417 CG ASP A 30 -11.515 0.265 2.908 1.00 0.00 C ATOM 418 OD1 ASP A 30 -12.523 -0.457 3.053 1.00 0.00 O ATOM 419 OD2 ASP A 30 -11.564 1.513 2.875 1.00 0.00 O ATOM 0 H ASP A 30 -7.888 -1.003 1.225 1.00 0.00 H new ATOM 0 HA ASP A 30 -10.722 -1.847 1.275 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -10.050 -1.160 3.544 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -9.375 0.332 2.921 1.00 0.00 H new ATOM 424 N CYS A 31 -9.116 0.704 -0.028 1.00 0.00 N ATOM 425 CA CYS A 31 -9.177 1.728 -1.065 1.00 0.00 C ATOM 426 C CYS A 31 -9.849 1.188 -2.324 1.00 0.00 C ATOM 427 O CYS A 31 -10.661 1.870 -2.949 1.00 0.00 O ATOM 428 CB CYS A 31 -7.770 2.227 -1.399 1.00 0.00 C ATOM 429 SG CYS A 31 -6.658 0.940 -2.050 1.00 0.00 S ATOM 0 H CYS A 31 -8.203 0.606 0.415 1.00 0.00 H new ATOM 0 HA CYS A 31 -9.771 2.560 -0.686 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.846 3.031 -2.131 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -7.325 2.655 -0.501 1.00 0.00 H new ATOM 434 N LYS A 32 -9.505 -0.042 -2.691 1.00 0.00 N ATOM 435 CA LYS A 32 -10.075 -0.676 -3.874 1.00 0.00 C ATOM 436 C LYS A 32 -11.568 -0.385 -3.981 1.00 0.00 C ATOM 437 O LYS A 32 -12.082 -0.115 -5.066 1.00 0.00 O ATOM 438 CB LYS A 32 -9.840 -2.187 -3.830 1.00 0.00 C ATOM 439 CG LYS A 32 -10.591 -2.888 -2.711 1.00 0.00 C ATOM 440 CD LYS A 32 -10.286 -4.376 -2.681 1.00 0.00 C ATOM 441 CE LYS A 32 -9.053 -4.677 -1.842 1.00 0.00 C ATOM 442 NZ LYS A 32 -8.895 -6.136 -1.591 1.00 0.00 N ATOM 0 H LYS A 32 -8.834 -0.620 -2.186 1.00 0.00 H new ATOM 0 HA LYS A 32 -9.579 -0.263 -4.752 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -10.139 -2.621 -4.784 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -8.773 -2.377 -3.714 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -10.320 -2.441 -1.754 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -11.663 -2.738 -2.841 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -11.143 -4.916 -2.277 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.132 -4.737 -3.698 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -8.166 -4.298 -2.351 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -9.124 -4.150 -0.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -8.044 -6.299 -1.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -9.729 -6.493 -1.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.801 -6.636 -2.498 1.00 0.00 H new ATOM 456 N ASP A 33 -12.259 -0.441 -2.847 1.00 0.00 N ATOM 457 CA ASP A 33 -13.694 -0.181 -2.813 1.00 0.00 C ATOM 458 C ASP A 33 -13.995 1.260 -3.213 1.00 0.00 C ATOM 459 O ASP A 33 -14.898 1.516 -4.009 1.00 0.00 O ATOM 460 CB ASP A 33 -14.252 -0.463 -1.417 1.00 0.00 C ATOM 461 CG ASP A 33 -14.418 -1.946 -1.148 1.00 0.00 C ATOM 462 OD1 ASP A 33 -13.499 -2.718 -1.495 1.00 0.00 O ATOM 463 OD2 ASP A 33 -15.466 -2.333 -0.591 1.00 0.00 O ATOM 0 H ASP A 33 -11.849 -0.664 -1.940 1.00 0.00 H new ATOM 0 HA ASP A 33 -14.176 -0.846 -3.530 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -13.586 -0.034 -0.669 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -15.216 0.033 -1.307 1.00 0.00 H new ATOM 468 N GLN A 34 -13.232 2.194 -2.657 1.00 0.00 N ATOM 469 CA GLN A 34 -13.419 3.609 -2.955 1.00 0.00 C ATOM 470 C GLN A 34 -12.875 3.951 -4.338 1.00 0.00 C ATOM 471 O GLN A 34 -13.620 4.368 -5.224 1.00 0.00 O ATOM 472 CB GLN A 34 -12.729 4.471 -1.896 1.00 0.00 C ATOM 473 CG GLN A 34 -13.433 4.459 -0.548 1.00 0.00 C ATOM 474 CD GLN A 34 -12.511 4.833 0.596 1.00 0.00 C ATOM 475 OE1 GLN A 34 -11.480 5.475 0.391 1.00 0.00 O ATOM 476 NE2 GLN A 34 -12.878 4.433 1.807 1.00 0.00 N ATOM 0 H GLN A 34 -12.479 1.997 -1.998 1.00 0.00 H new ATOM 0 HA GLN A 34 -14.489 3.818 -2.943 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -11.705 4.121 -1.765 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -12.671 5.498 -2.257 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -14.273 5.154 -0.575 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -13.846 3.467 -0.367 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -13.741 3.903 1.929 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -12.297 4.656 2.615 1.00 0.00 H new ATOM 485 N GLY A 35 -11.570 3.771 -4.517 1.00 0.00 N ATOM 486 CA GLY A 35 -10.949 4.065 -5.795 1.00 0.00 C ATOM 487 C GLY A 35 -9.782 5.023 -5.665 1.00 0.00 C ATOM 488 O GLY A 35 -9.625 5.936 -6.477 1.00 0.00 O ATOM 0 H GLY A 35 -10.932 3.427 -3.800 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -10.604 3.137 -6.250 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -11.693 4.492 -6.467 1.00 0.00 H new ATOM 492 N ASP A 36 -8.960 4.818 -4.640 1.00 0.00 N ATOM 493 CA ASP A 36 -7.801 5.671 -4.406 1.00 0.00 C ATOM 494 C ASP A 36 -6.567 4.835 -4.083 1.00 0.00 C ATOM 495 O ASP A 36 -5.781 5.183 -3.202 1.00 0.00 O ATOM 496 CB ASP A 36 -8.083 6.649 -3.264 1.00 0.00 C ATOM 497 CG ASP A 36 -9.509 7.164 -3.282 1.00 0.00 C ATOM 498 OD1 ASP A 36 -10.040 7.406 -4.387 1.00 0.00 O ATOM 499 OD2 ASP A 36 -10.096 7.325 -2.192 1.00 0.00 O ATOM 0 H ASP A 36 -9.076 4.068 -3.958 1.00 0.00 H new ATOM 0 HA ASP A 36 -7.606 6.236 -5.318 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -7.890 6.156 -2.311 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -7.395 7.491 -3.332 1.00 0.00 H new ATOM 504 N CYS A 37 -6.403 3.729 -4.802 1.00 0.00 N ATOM 505 CA CYS A 37 -5.266 2.842 -4.592 1.00 0.00 C ATOM 506 C CYS A 37 -4.081 3.262 -5.456 1.00 0.00 C ATOM 507 O CYS A 37 -4.240 3.997 -6.432 1.00 0.00 O ATOM 508 CB CYS A 37 -5.656 1.397 -4.908 1.00 0.00 C ATOM 509 SG CYS A 37 -7.113 0.802 -3.992 1.00 0.00 S ATOM 0 H CYS A 37 -7.044 3.426 -5.535 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.971 2.911 -3.545 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -5.852 1.310 -5.977 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -4.810 0.747 -4.685 1.00 0.00 H new ATOM 514 N CYS A 38 -2.894 2.789 -5.093 1.00 0.00 N ATOM 515 CA CYS A 38 -1.681 3.115 -5.834 1.00 0.00 C ATOM 516 C CYS A 38 -1.676 2.430 -7.198 1.00 0.00 C ATOM 517 O CYS A 38 -2.477 1.530 -7.454 1.00 0.00 O ATOM 518 CB CYS A 38 -0.443 2.697 -5.037 1.00 0.00 C ATOM 519 SG CYS A 38 -0.290 3.518 -3.418 1.00 0.00 S ATOM 0 H CYS A 38 -2.746 2.178 -4.290 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.659 4.194 -5.988 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -0.469 1.618 -4.884 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.447 2.914 -5.628 1.00 0.00 H new ATOM 524 N ILE A 39 -0.770 2.862 -8.068 1.00 0.00 N ATOM 525 CA ILE A 39 -0.660 2.290 -9.404 1.00 0.00 C ATOM 526 C ILE A 39 -0.135 0.859 -9.348 1.00 0.00 C ATOM 527 O ILE A 39 -0.444 0.040 -10.211 1.00 0.00 O ATOM 528 CB ILE A 39 0.266 3.131 -10.302 1.00 0.00 C ATOM 529 CG1 ILE A 39 0.464 2.442 -11.653 1.00 0.00 C ATOM 530 CG2 ILE A 39 1.606 3.357 -9.616 1.00 0.00 C ATOM 531 CD1 ILE A 39 1.146 3.316 -12.683 1.00 0.00 C ATOM 0 H ILE A 39 -0.101 3.607 -7.872 1.00 0.00 H new ATOM 0 HA ILE A 39 -1.663 2.289 -9.831 1.00 0.00 H new ATOM 0 HB ILE A 39 -0.201 4.101 -10.474 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.055 1.538 -11.507 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -0.507 2.130 -12.038 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.250 3.953 -10.263 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.449 3.884 -8.675 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.080 2.396 -9.418 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.253 2.763 -13.616 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.546 4.209 -12.858 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.131 3.607 -12.318 1.00 0.00 H new ATOM 543 N ASN A 40 0.661 0.567 -8.324 1.00 0.00 N ATOM 544 CA ASN A 40 1.229 -0.765 -8.154 1.00 0.00 C ATOM 545 C ASN A 40 0.890 -1.330 -6.778 1.00 0.00 C ATOM 546 O ASN A 40 1.731 -1.949 -6.124 1.00 0.00 O ATOM 547 CB ASN A 40 2.747 -0.723 -8.340 1.00 0.00 C ATOM 548 CG ASN A 40 3.401 0.365 -7.511 1.00 0.00 C ATOM 549 OD1 ASN A 40 3.085 1.547 -7.656 1.00 0.00 O ATOM 550 ND2 ASN A 40 4.319 -0.028 -6.635 1.00 0.00 N ATOM 0 H ASN A 40 0.927 1.235 -7.600 1.00 0.00 H new ATOM 0 HA ASN A 40 0.795 -1.417 -8.912 1.00 0.00 H new ATOM 0 HB2 ASN A 40 3.171 -1.689 -8.066 1.00 0.00 H new ATOM 0 HB3 ASN A 40 2.977 -0.561 -9.393 1.00 0.00 H new ATOM 0 HD21 ASN A 40 4.793 0.660 -6.050 1.00 0.00 H new ATOM 0 HD22 ASN A 40 4.550 -1.018 -6.548 1.00 0.00 H new ATOM 557 N TYR A 41 -0.347 -1.113 -6.344 1.00 0.00 N ATOM 558 CA TYR A 41 -0.797 -1.598 -5.044 1.00 0.00 C ATOM 559 C TYR A 41 -0.729 -3.121 -4.978 1.00 0.00 C ATOM 560 O TYR A 41 -0.052 -3.686 -4.120 1.00 0.00 O ATOM 561 CB TYR A 41 -2.226 -1.128 -4.769 1.00 0.00 C ATOM 562 CG TYR A 41 -2.827 -1.722 -3.514 1.00 0.00 C ATOM 563 CD1 TYR A 41 -2.282 -1.451 -2.265 1.00 0.00 C ATOM 564 CD2 TYR A 41 -3.939 -2.552 -3.579 1.00 0.00 C ATOM 565 CE1 TYR A 41 -2.827 -1.991 -1.116 1.00 0.00 C ATOM 566 CE2 TYR A 41 -4.492 -3.095 -2.435 1.00 0.00 C ATOM 567 CZ TYR A 41 -3.932 -2.812 -1.206 1.00 0.00 C ATOM 568 OH TYR A 41 -4.479 -3.352 -0.065 1.00 0.00 O ATOM 0 H TYR A 41 -1.056 -0.605 -6.873 1.00 0.00 H new ATOM 0 HA TYR A 41 -0.134 -1.189 -4.282 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -2.233 -0.041 -4.686 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.855 -1.386 -5.621 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -1.418 -0.807 -2.191 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -4.379 -2.777 -4.540 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -2.390 -1.772 -0.153 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -5.358 -3.737 -2.502 1.00 0.00 H new ATOM 0 HH TYR A 41 -3.776 -3.480 0.606 1.00 0.00 H new ATOM 578 N SER A 42 -1.435 -3.779 -5.893 1.00 0.00 N ATOM 579 CA SER A 42 -1.458 -5.236 -5.938 1.00 0.00 C ATOM 580 C SER A 42 -0.100 -5.789 -6.358 1.00 0.00 C ATOM 581 O SER A 42 0.364 -6.797 -5.826 1.00 0.00 O ATOM 582 CB SER A 42 -2.540 -5.721 -6.904 1.00 0.00 C ATOM 583 OG SER A 42 -3.799 -5.807 -6.259 1.00 0.00 O ATOM 0 H SER A 42 -1.998 -3.326 -6.613 1.00 0.00 H new ATOM 0 HA SER A 42 -1.685 -5.601 -4.937 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.608 -5.038 -7.751 1.00 0.00 H new ATOM 0 HB3 SER A 42 -2.265 -6.697 -7.303 1.00 0.00 H new ATOM 0 HG SER A 42 -4.474 -6.118 -6.898 1.00 0.00 H new ATOM 589 N SER A 43 0.532 -5.120 -7.317 1.00 0.00 N ATOM 590 CA SER A 43 1.836 -5.545 -7.813 1.00 0.00 C ATOM 591 C SER A 43 2.806 -5.783 -6.659 1.00 0.00 C ATOM 592 O SER A 43 3.564 -6.752 -6.660 1.00 0.00 O ATOM 593 CB SER A 43 2.410 -4.495 -8.767 1.00 0.00 C ATOM 594 OG SER A 43 1.548 -4.288 -9.874 1.00 0.00 O ATOM 0 H SER A 43 0.163 -4.282 -7.766 1.00 0.00 H new ATOM 0 HA SER A 43 1.703 -6.483 -8.353 1.00 0.00 H new ATOM 0 HB2 SER A 43 2.555 -3.555 -8.234 1.00 0.00 H new ATOM 0 HB3 SER A 43 3.390 -4.816 -9.120 1.00 0.00 H new ATOM 0 HG SER A 43 1.935 -3.612 -10.468 1.00 0.00 H new ATOM 600 N VAL A 44 2.774 -4.890 -5.675 1.00 0.00 N ATOM 601 CA VAL A 44 3.648 -5.002 -4.513 1.00 0.00 C ATOM 602 C VAL A 44 2.981 -5.799 -3.398 1.00 0.00 C ATOM 603 O VAL A 44 3.553 -6.756 -2.876 1.00 0.00 O ATOM 604 CB VAL A 44 4.043 -3.615 -3.973 1.00 0.00 C ATOM 605 CG1 VAL A 44 4.910 -3.753 -2.730 1.00 0.00 C ATOM 606 CG2 VAL A 44 4.760 -2.809 -5.045 1.00 0.00 C ATOM 0 H VAL A 44 2.153 -4.081 -5.659 1.00 0.00 H new ATOM 0 HA VAL A 44 4.546 -5.525 -4.841 1.00 0.00 H new ATOM 0 HB VAL A 44 3.134 -3.081 -3.696 1.00 0.00 H new ATOM 0 HG11 VAL A 44 5.179 -2.763 -2.363 1.00 0.00 H new ATOM 0 HG12 VAL A 44 4.357 -4.288 -1.958 1.00 0.00 H new ATOM 0 HG13 VAL A 44 5.816 -4.307 -2.978 1.00 0.00 H new ATOM 0 HG21 VAL A 44 5.031 -1.832 -4.645 1.00 0.00 H new ATOM 0 HG22 VAL A 44 5.662 -3.337 -5.355 1.00 0.00 H new ATOM 0 HG23 VAL A 44 4.102 -2.679 -5.904 1.00 0.00 H new ATOM 616 N CYS A 45 1.766 -5.398 -3.037 1.00 0.00 N ATOM 617 CA CYS A 45 1.019 -6.074 -1.984 1.00 0.00 C ATOM 618 C CYS A 45 0.645 -7.492 -2.405 1.00 0.00 C ATOM 619 O CYS A 45 1.090 -8.467 -1.800 1.00 0.00 O ATOM 620 CB CYS A 45 -0.245 -5.283 -1.638 1.00 0.00 C ATOM 621 SG CYS A 45 0.077 -3.684 -0.828 1.00 0.00 S ATOM 0 H CYS A 45 1.278 -4.608 -3.459 1.00 0.00 H new ATOM 0 HA CYS A 45 1.657 -6.132 -1.102 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.812 -5.107 -2.552 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -0.873 -5.889 -0.985 1.00 0.00 H new ATOM 626 N GLN A 46 -0.172 -7.598 -3.448 1.00 0.00 N ATOM 627 CA GLN A 46 -0.605 -8.896 -3.950 1.00 0.00 C ATOM 628 C GLN A 46 0.415 -9.469 -4.928 1.00 0.00 C ATOM 629 O GLN A 46 0.283 -9.313 -6.141 1.00 0.00 O ATOM 630 CB GLN A 46 -1.969 -8.773 -4.632 1.00 0.00 C ATOM 631 CG GLN A 46 -3.088 -8.368 -3.685 1.00 0.00 C ATOM 632 CD GLN A 46 -4.464 -8.684 -4.240 1.00 0.00 C ATOM 633 OE1 GLN A 46 -4.783 -9.839 -4.520 1.00 0.00 O ATOM 634 NE2 GLN A 46 -5.287 -7.655 -4.402 1.00 0.00 N ATOM 0 H GLN A 46 -0.547 -6.801 -3.962 1.00 0.00 H new ATOM 0 HA GLN A 46 -0.690 -9.576 -3.102 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -1.900 -8.039 -5.435 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -2.223 -9.727 -5.094 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -2.957 -8.882 -2.733 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -3.019 -7.299 -3.482 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -4.981 -6.714 -4.157 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -6.226 -7.806 -4.772 1.00 0.00 H new ATOM 643 N GLY A 47 1.434 -10.135 -4.390 1.00 0.00 N ATOM 644 CA GLY A 47 2.462 -10.721 -5.230 1.00 0.00 C ATOM 645 C GLY A 47 2.002 -11.999 -5.903 1.00 0.00 C ATOM 646 O GLY A 47 1.186 -12.737 -5.353 1.00 0.00 O ATOM 0 H GLY A 47 1.565 -10.279 -3.389 1.00 0.00 H new ATOM 0 HA2 GLY A 47 2.759 -10.000 -5.991 1.00 0.00 H new ATOM 0 HA3 GLY A 47 3.345 -10.930 -4.626 1.00 0.00 H new