USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 331 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 Single : A 1 GLY N :NH3+ -125:sc= 0.00255 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.0853 X(o=-0.085,f=-0.22) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 85:sc= 1.04 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.0473 K(o=0.047,f=-2.5!) USER MOD Single : A 18 ASN : amide:sc= -0.0203 K(o=-0.02,f=-1.4!) USER MOD Single : A 19 TYR OH : rot 180:sc= -0.0379 USER MOD Single : A 21 ASN : amide:sc= -0.226 K(o=-0.23,f=-1.7!) USER MOD Single : B 1 PHE N :NH3+ 151:sc= 0.375 (180deg=0.0567) USER MOD Single : B 3 ASN : amide:sc= -2.03! K(o=-2!,f=0) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.573 K(o=0.57,f=-2.2!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.027 0.723 0.137 1.00 25.00 N ATOM 2 CA GLY A 1 2.741 1.692 -0.732 1.00 25.00 C ATOM 3 C GLY A 1 1.908 2.365 -1.787 1.00 25.00 C ATOM 4 O GLY A 1 0.702 2.379 -1.776 1.00 25.00 O ATOM 0 H1 GLY A 1 2.163 0.986 1.134 1.00 25.00 H new ATOM 0 H2 GLY A 1 1.012 0.736 -0.090 1.00 25.00 H new ATOM 0 H3 GLY A 1 2.406 -0.232 -0.024 1.00 25.00 H new ATOM 0 HA2 GLY A 1 3.182 2.462 -0.099 1.00 25.00 H new ATOM 0 HA3 GLY A 1 3.564 1.173 -1.223 1.00 25.00 H new ATOM 9 N ILE A 2 2.570 2.908 -2.838 1.00 25.00 N ATOM 10 CA ILE A 2 1.822 3.577 -3.951 1.00 25.00 C ATOM 11 C ILE A 2 0.924 2.522 -4.643 1.00 25.00 C ATOM 12 O ILE A 2 -0.122 2.802 -5.165 1.00 25.00 O ATOM 13 CB ILE A 2 2.829 4.171 -4.997 1.00 25.00 C ATOM 14 CG1 ILE A 2 3.888 5.003 -4.278 1.00 25.00 C ATOM 15 CG2 ILE A 2 2.098 5.039 -6.068 1.00 25.00 C ATOM 16 CD1 ILE A 2 5.029 5.470 -5.225 1.00 25.00 C ATOM 0 H ILE A 2 3.584 2.902 -2.946 1.00 25.00 H new ATOM 0 HA ILE A 2 1.214 4.388 -3.549 1.00 25.00 H new ATOM 0 HB ILE A 2 3.308 3.341 -5.516 1.00 25.00 H new ATOM 0 HG12 ILE A 2 3.415 5.876 -3.828 1.00 25.00 H new ATOM 0 HG13 ILE A 2 4.314 4.416 -3.464 1.00 25.00 H new ATOM 0 HG21 ILE A 2 2.827 5.434 -6.776 1.00 25.00 H new ATOM 0 HG22 ILE A 2 1.372 4.425 -6.600 1.00 25.00 H new ATOM 0 HG23 ILE A 2 1.584 5.866 -5.577 1.00 25.00 H new ATOM 0 HD11 ILE A 2 5.753 6.057 -4.660 1.00 25.00 H new ATOM 0 HD12 ILE A 2 5.524 4.599 -5.655 1.00 25.00 H new ATOM 0 HD13 ILE A 2 4.611 6.081 -6.025 1.00 25.00 H new ATOM 28 N VAL A 3 1.401 1.286 -4.678 1.00 25.00 N ATOM 29 CA VAL A 3 0.684 0.189 -5.334 1.00 25.00 C ATOM 30 C VAL A 3 -0.577 -0.173 -4.569 1.00 25.00 C ATOM 31 O VAL A 3 -1.562 -0.487 -5.152 1.00 25.00 O ATOM 32 CB VAL A 3 1.642 -1.044 -5.514 1.00 25.00 C ATOM 33 CG1 VAL A 3 1.972 -1.757 -4.232 1.00 25.00 C ATOM 34 CG2 VAL A 3 1.014 -2.003 -6.513 1.00 25.00 C ATOM 0 H VAL A 3 2.289 1.011 -4.257 1.00 25.00 H new ATOM 0 HA VAL A 3 0.366 0.514 -6.325 1.00 25.00 H new ATOM 0 HB VAL A 3 2.595 -0.664 -5.882 1.00 25.00 H new ATOM 0 HG11 VAL A 3 2.637 -2.595 -4.442 1.00 25.00 H new ATOM 0 HG12 VAL A 3 2.464 -1.066 -3.548 1.00 25.00 H new ATOM 0 HG13 VAL A 3 1.054 -2.128 -3.775 1.00 25.00 H new ATOM 0 HG21 VAL A 3 1.667 -2.865 -6.650 1.00 25.00 H new ATOM 0 HG22 VAL A 3 0.046 -2.336 -6.138 1.00 25.00 H new ATOM 0 HG23 VAL A 3 0.878 -1.496 -7.468 1.00 25.00 H new ATOM 44 N GLU A 4 -0.566 -0.025 -3.256 1.00 25.00 N ATOM 45 CA GLU A 4 -1.752 -0.285 -2.451 1.00 25.00 C ATOM 46 C GLU A 4 -2.742 0.864 -2.585 1.00 25.00 C ATOM 47 O GLU A 4 -3.940 0.630 -2.744 1.00 25.00 O ATOM 48 CB GLU A 4 -1.346 -0.474 -0.986 1.00 25.00 C ATOM 49 CG GLU A 4 -2.400 -1.128 -0.152 1.00 25.00 C ATOM 50 CD GLU A 4 -2.451 -2.608 -0.362 1.00 25.00 C ATOM 51 OE1 GLU A 4 -3.411 -3.181 -0.694 1.00 25.00 O ATOM 52 OE2 GLU A 4 -1.306 -3.189 -0.243 1.00 25.00 O ATOM 0 H GLU A 4 0.250 0.274 -2.722 1.00 25.00 H new ATOM 0 HA GLU A 4 -2.234 -1.196 -2.806 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -0.437 -1.074 -0.944 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -1.106 0.498 -0.556 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -2.209 -0.919 0.901 1.00 25.00 H new ATOM 0 HG3 GLU A 4 -3.371 -0.695 -0.392 1.00 25.00 H new ATOM 60 N GLN A 5 -2.237 2.086 -2.680 1.00 25.00 N ATOM 61 CA GLN A 5 -3.111 3.228 -3.018 1.00 25.00 C ATOM 62 C GLN A 5 -3.738 3.001 -4.410 1.00 25.00 C ATOM 63 O GLN A 5 -4.895 3.312 -4.643 1.00 25.00 O ATOM 64 CB GLN A 5 -2.307 4.547 -3.053 1.00 25.00 C ATOM 65 CG GLN A 5 -1.948 5.119 -1.658 1.00 25.00 C ATOM 66 CD GLN A 5 -3.174 5.544 -0.868 1.00 25.00 C ATOM 67 OE1 GLN A 5 -4.039 6.260 -1.396 1.00 25.00 O ATOM 68 NE2 GLN A 5 -3.232 5.192 0.391 1.00 25.00 N ATOM 0 H GLN A 5 -1.255 2.321 -2.534 1.00 25.00 H new ATOM 0 HA GLN A 5 -3.886 3.301 -2.255 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -1.386 4.381 -3.612 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -2.882 5.294 -3.601 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -1.398 4.367 -1.092 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -1.284 5.975 -1.780 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -2.502 4.602 0.790 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -4.008 5.508 0.974 1.00 25.00 H new ATOM 77 N CYS A 6 -2.976 2.472 -5.348 1.00 25.00 N ATOM 78 CA CYS A 6 -3.526 2.231 -6.678 1.00 25.00 C ATOM 79 C CYS A 6 -4.582 1.111 -6.630 1.00 25.00 C ATOM 80 O CYS A 6 -5.606 1.212 -7.311 1.00 25.00 O ATOM 81 CB CYS A 6 -2.416 1.963 -7.711 1.00 25.00 C ATOM 82 SG CYS A 6 -2.337 0.276 -8.432 1.00 25.00 S ATOM 0 H CYS A 6 -1.999 2.205 -5.225 1.00 25.00 H new ATOM 0 HA CYS A 6 -4.033 3.136 -7.012 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -2.534 2.675 -8.528 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -1.456 2.175 -7.240 1.00 25.00 H new ATOM 87 N CYS A 7 -4.410 0.103 -5.788 1.00 25.00 N ATOM 88 CA CYS A 7 -5.414 -0.983 -5.715 1.00 25.00 C ATOM 89 C CYS A 7 -6.717 -0.509 -5.087 1.00 25.00 C ATOM 90 O CYS A 7 -7.794 -0.870 -5.591 1.00 25.00 O ATOM 91 CB CYS A 7 -4.822 -2.211 -4.930 1.00 25.00 C ATOM 92 SG CYS A 7 -5.871 -3.653 -5.179 1.00 25.00 S ATOM 0 H CYS A 7 -3.615 0.001 -5.157 1.00 25.00 H new ATOM 0 HA CYS A 7 -5.648 -1.295 -6.733 1.00 25.00 H new ATOM 0 HB2 CYS A 7 -3.810 -2.422 -5.275 1.00 25.00 H new ATOM 0 HB3 CYS A 7 -4.755 -1.977 -3.867 1.00 25.00 H new ATOM 97 N THR A 8 -6.631 0.275 -4.043 1.00 25.00 N ATOM 98 CA THR A 8 -7.799 0.813 -3.349 1.00 25.00 C ATOM 99 C THR A 8 -8.497 1.908 -4.169 1.00 25.00 C ATOM 100 O THR A 8 -9.627 2.290 -3.872 1.00 25.00 O ATOM 101 CB THR A 8 -7.430 1.336 -1.926 1.00 25.00 C ATOM 102 OG1 THR A 8 -8.579 1.200 -1.092 1.00 25.00 O ATOM 103 CG2 THR A 8 -6.983 2.739 -1.915 1.00 25.00 C ATOM 0 H THR A 8 -5.742 0.568 -3.637 1.00 25.00 H new ATOM 0 HA THR A 8 -8.503 -0.011 -3.232 1.00 25.00 H new ATOM 0 HB THR A 8 -6.591 0.743 -1.563 1.00 25.00 H new ATOM 0 HG1 THR A 8 -8.369 1.522 -0.191 1.00 25.00 H new ATOM 0 HG21 THR A 8 -6.743 3.036 -0.894 1.00 25.00 H new ATOM 0 HG22 THR A 8 -6.097 2.843 -2.541 1.00 25.00 H new ATOM 0 HG23 THR A 8 -7.778 3.377 -2.301 1.00 25.00 H new ATOM 111 N SER A 9 -7.831 2.404 -5.189 1.00 25.00 N ATOM 112 CA SER A 9 -8.381 3.447 -6.057 1.00 25.00 C ATOM 113 C SER A 9 -8.410 2.748 -7.441 1.00 25.00 C ATOM 114 O SER A 9 -8.725 1.542 -7.526 1.00 25.00 O ATOM 115 CB SER A 9 -7.525 4.698 -5.994 1.00 25.00 C ATOM 116 OG SER A 9 -7.128 4.970 -4.664 1.00 25.00 O ATOM 0 H SER A 9 -6.892 2.102 -5.448 1.00 25.00 H new ATOM 0 HA SER A 9 -9.370 3.811 -5.780 1.00 25.00 H new ATOM 0 HB2 SER A 9 -6.643 4.573 -6.623 1.00 25.00 H new ATOM 0 HB3 SER A 9 -8.083 5.546 -6.392 1.00 25.00 H new ATOM 0 HG SER A 9 -6.321 4.456 -4.452 1.00 25.00 H new ATOM 122 N ILE A 10 -8.097 3.467 -8.523 1.00 25.00 N ATOM 123 CA ILE A 10 -8.000 2.853 -9.852 1.00 25.00 C ATOM 124 C ILE A 10 -6.591 3.245 -10.327 1.00 25.00 C ATOM 125 O ILE A 10 -6.181 4.404 -10.271 1.00 25.00 O ATOM 126 CB ILE A 10 -9.044 3.430 -10.814 1.00 25.00 C ATOM 127 CG1 ILE A 10 -10.514 3.275 -10.319 1.00 25.00 C ATOM 128 CG2 ILE A 10 -8.865 2.786 -12.232 1.00 25.00 C ATOM 129 CD1 ILE A 10 -11.009 1.796 -10.166 1.00 25.00 C ATOM 0 H ILE A 10 -7.907 4.469 -8.506 1.00 25.00 H new ATOM 0 HA ILE A 10 -8.173 1.777 -9.820 1.00 25.00 H new ATOM 0 HB ILE A 10 -8.865 4.504 -10.863 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -10.612 3.776 -9.356 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -11.173 3.792 -11.016 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -9.608 3.197 -12.915 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -7.866 3.006 -12.608 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -8.996 1.706 -12.160 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -12.042 1.792 -9.817 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -10.950 1.291 -11.130 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -10.380 1.275 -9.444 1.00 25.00 H new ATOM 141 N CYS A 11 -5.797 2.243 -10.688 1.00 25.00 N ATOM 142 CA CYS A 11 -4.383 2.448 -11.034 1.00 25.00 C ATOM 143 C CYS A 11 -4.224 3.138 -12.379 1.00 25.00 C ATOM 144 O CYS A 11 -5.175 3.305 -13.144 1.00 25.00 O ATOM 145 CB CYS A 11 -3.687 1.097 -11.047 1.00 25.00 C ATOM 146 SG CYS A 11 -4.021 0.083 -9.578 1.00 25.00 S ATOM 0 H CYS A 11 -6.105 1.273 -10.751 1.00 25.00 H new ATOM 0 HA CYS A 11 -3.930 3.100 -10.287 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -3.999 0.547 -11.935 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -2.612 1.254 -11.131 1.00 25.00 H new ATOM 151 N SER A 12 -3.019 3.615 -12.675 1.00 25.00 N ATOM 152 CA SER A 12 -2.755 4.202 -13.991 1.00 25.00 C ATOM 153 C SER A 12 -1.445 3.626 -14.514 1.00 25.00 C ATOM 154 O SER A 12 -0.541 3.291 -13.738 1.00 25.00 O ATOM 155 CB SER A 12 -2.701 5.739 -13.893 1.00 25.00 C ATOM 156 OG SER A 12 -3.932 6.271 -13.456 1.00 25.00 O ATOM 0 H SER A 12 -2.222 3.609 -12.038 1.00 25.00 H new ATOM 0 HA SER A 12 -3.558 3.956 -14.686 1.00 25.00 H new ATOM 0 HB2 SER A 12 -1.910 6.033 -13.203 1.00 25.00 H new ATOM 0 HB3 SER A 12 -2.447 6.158 -14.866 1.00 25.00 H new ATOM 0 HG SER A 12 -3.866 7.247 -13.402 1.00 25.00 H new ATOM 162 N LEU A 13 -1.214 3.594 -15.832 1.00 25.00 N ATOM 163 CA LEU A 13 0.006 3.003 -16.446 1.00 25.00 C ATOM 164 C LEU A 13 1.245 3.754 -16.025 1.00 25.00 C ATOM 165 O LEU A 13 2.409 3.152 -15.829 1.00 25.00 O ATOM 166 CB LEU A 13 -0.143 2.822 -17.989 1.00 25.00 C ATOM 167 CG LEU A 13 -1.361 1.935 -18.324 1.00 25.00 C ATOM 168 CD1 LEU A 13 -1.820 2.053 -19.820 1.00 25.00 C ATOM 169 CD2 LEU A 13 -1.156 0.492 -17.986 1.00 25.00 C ATOM 0 H LEU A 13 -1.866 3.977 -16.517 1.00 25.00 H new ATOM 0 HA LEU A 13 0.128 1.991 -16.060 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -0.256 3.796 -18.464 1.00 25.00 H new ATOM 0 HB3 LEU A 13 0.763 2.372 -18.396 1.00 25.00 H new ATOM 0 HG LEU A 13 -2.153 2.328 -17.686 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -2.680 1.405 -19.989 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -2.096 3.085 -20.036 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -1.003 1.751 -20.476 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -2.050 -0.074 -18.247 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -0.305 0.104 -18.546 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -0.963 0.392 -16.918 1.00 25.00 H new ATOM 181 N TYR A 14 1.195 5.049 -15.881 1.00 25.00 N ATOM 182 CA TYR A 14 2.323 5.833 -15.495 1.00 25.00 C ATOM 183 C TYR A 14 2.838 5.492 -14.119 1.00 25.00 C ATOM 184 O TYR A 14 4.011 5.313 -13.888 1.00 25.00 O ATOM 185 CB TYR A 14 2.049 7.300 -15.651 1.00 25.00 C ATOM 186 CG TYR A 14 3.266 8.078 -15.149 1.00 25.00 C ATOM 187 CD1 TYR A 14 4.382 8.162 -15.890 1.00 25.00 C ATOM 188 CD2 TYR A 14 3.218 8.672 -13.956 1.00 25.00 C ATOM 189 CE1 TYR A 14 5.638 8.884 -15.450 1.00 25.00 C ATOM 190 CE2 TYR A 14 4.268 9.377 -13.458 1.00 25.00 C ATOM 191 CZ TYR A 14 5.447 9.522 -14.111 1.00 25.00 C ATOM 192 OH TYR A 14 6.445 10.242 -13.590 1.00 25.00 O ATOM 0 H TYR A 14 0.348 5.596 -16.033 1.00 25.00 H new ATOM 0 HA TYR A 14 3.129 5.575 -16.182 1.00 25.00 H new ATOM 0 HB2 TYR A 14 1.851 7.539 -16.696 1.00 25.00 H new ATOM 0 HB3 TYR A 14 1.160 7.581 -15.086 1.00 25.00 H new ATOM 0 HD1 TYR A 14 4.384 7.686 -16.859 1.00 25.00 H new ATOM 0 HD2 TYR A 14 2.316 8.590 -13.367 1.00 25.00 H new ATOM 0 HE1 TYR A 14 6.550 8.932 -16.026 1.00 25.00 H new ATOM 0 HE2 TYR A 14 4.157 9.846 -12.492 1.00 25.00 H new ATOM 0 HH TYR A 14 6.173 10.595 -12.717 1.00 25.00 H new ATOM 202 N GLN A 15 1.867 5.250 -13.173 1.00 25.00 N ATOM 203 CA GLN A 15 2.238 4.785 -11.845 1.00 25.00 C ATOM 204 C GLN A 15 2.875 3.413 -11.936 1.00 25.00 C ATOM 205 O GLN A 15 3.929 3.171 -11.380 1.00 25.00 O ATOM 206 CB GLN A 15 1.019 4.680 -10.910 1.00 25.00 C ATOM 207 CG GLN A 15 0.089 5.853 -10.852 1.00 25.00 C ATOM 208 CD GLN A 15 -1.072 5.567 -9.899 1.00 25.00 C ATOM 209 OE1 GLN A 15 -1.766 4.577 -10.033 1.00 25.00 O ATOM 210 NE2 GLN A 15 -1.325 6.460 -8.982 1.00 25.00 N ATOM 0 H GLN A 15 0.866 5.372 -13.324 1.00 25.00 H new ATOM 0 HA GLN A 15 2.937 5.515 -11.437 1.00 25.00 H new ATOM 0 HB2 GLN A 15 0.440 3.806 -11.209 1.00 25.00 H new ATOM 0 HB3 GLN A 15 1.384 4.490 -9.901 1.00 25.00 H new ATOM 0 HG2 GLN A 15 0.631 6.738 -10.520 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -0.295 6.070 -11.849 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -0.727 7.281 -8.891 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -2.121 6.337 -8.356 1.00 25.00 H new ATOM 219 N LEU A 16 2.280 2.545 -12.710 1.00 25.00 N ATOM 220 CA LEU A 16 2.788 1.173 -12.866 1.00 25.00 C ATOM 221 C LEU A 16 4.259 1.077 -13.333 1.00 25.00 C ATOM 222 O LEU A 16 5.041 0.256 -12.832 1.00 25.00 O ATOM 223 CB LEU A 16 1.890 0.396 -13.792 1.00 25.00 C ATOM 224 CG LEU A 16 0.944 -0.614 -13.130 1.00 25.00 C ATOM 225 CD1 LEU A 16 -0.203 0.025 -12.338 1.00 25.00 C ATOM 226 CD2 LEU A 16 0.375 -1.454 -14.258 1.00 25.00 C ATOM 0 H LEU A 16 1.439 2.747 -13.251 1.00 25.00 H new ATOM 0 HA LEU A 16 2.776 0.736 -11.867 1.00 25.00 H new ATOM 0 HB2 LEU A 16 1.289 1.105 -14.362 1.00 25.00 H new ATOM 0 HB3 LEU A 16 2.515 -0.138 -14.507 1.00 25.00 H new ATOM 0 HG LEU A 16 1.507 -1.193 -12.398 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -0.825 -0.757 -11.902 1.00 25.00 H new ATOM 0 HD12 LEU A 16 0.207 0.648 -11.543 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -0.808 0.639 -13.005 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -0.310 -2.196 -13.849 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -0.161 -0.811 -14.956 1.00 25.00 H new ATOM 0 HD23 LEU A 16 1.187 -1.959 -14.781 1.00 25.00 H new ATOM 238 N GLU A 17 4.688 1.983 -14.207 1.00 25.00 N ATOM 239 CA GLU A 17 6.123 2.059 -14.589 1.00 25.00 C ATOM 240 C GLU A 17 7.087 2.235 -13.400 1.00 25.00 C ATOM 241 O GLU A 17 8.226 1.782 -13.452 1.00 25.00 O ATOM 242 CB GLU A 17 6.369 3.267 -15.478 1.00 25.00 C ATOM 243 CG GLU A 17 5.874 3.171 -16.971 1.00 25.00 C ATOM 244 CD GLU A 17 5.882 4.489 -17.676 1.00 25.00 C ATOM 245 OE1 GLU A 17 5.370 5.485 -17.189 1.00 25.00 O ATOM 246 OE2 GLU A 17 6.496 4.471 -18.762 1.00 25.00 O ATOM 0 H GLU A 17 4.088 2.669 -14.665 1.00 25.00 H new ATOM 0 HA GLU A 17 6.320 1.107 -15.081 1.00 25.00 H new ATOM 0 HB2 GLU A 17 5.889 4.130 -15.017 1.00 25.00 H new ATOM 0 HB3 GLU A 17 7.440 3.467 -15.489 1.00 25.00 H new ATOM 0 HG2 GLU A 17 6.509 2.471 -17.514 1.00 25.00 H new ATOM 0 HG3 GLU A 17 4.863 2.763 -16.987 1.00 25.00 H new ATOM 254 N ASN A 18 6.611 2.852 -12.319 1.00 25.00 N ATOM 255 CA ASN A 18 7.485 3.131 -11.188 1.00 25.00 C ATOM 256 C ASN A 18 7.759 1.837 -10.364 1.00 25.00 C ATOM 257 O ASN A 18 8.670 1.739 -9.564 1.00 25.00 O ATOM 258 CB ASN A 18 6.866 4.212 -10.271 1.00 25.00 C ATOM 259 CG ASN A 18 6.823 5.569 -10.950 1.00 25.00 C ATOM 260 OD1 ASN A 18 7.623 5.813 -11.903 1.00 25.00 O ATOM 261 ND2 ASN A 18 5.898 6.447 -10.537 1.00 25.00 N ATOM 0 H ASN A 18 5.646 3.161 -12.206 1.00 25.00 H new ATOM 0 HA ASN A 18 8.431 3.502 -11.584 1.00 25.00 H new ATOM 0 HB2 ASN A 18 5.856 3.915 -9.989 1.00 25.00 H new ATOM 0 HB3 ASN A 18 7.446 4.284 -9.351 1.00 25.00 H new ATOM 0 HD21 ASN A 18 5.817 7.355 -10.994 1.00 25.00 H new ATOM 0 HD22 ASN A 18 5.275 6.207 -9.766 1.00 25.00 H new ATOM 268 N TYR A 19 6.969 0.831 -10.617 1.00 25.00 N ATOM 269 CA TYR A 19 7.132 -0.449 -9.945 1.00 25.00 C ATOM 270 C TYR A 19 8.088 -1.317 -10.743 1.00 25.00 C ATOM 271 O TYR A 19 8.416 -2.439 -10.343 1.00 25.00 O ATOM 272 CB TYR A 19 5.764 -1.195 -9.805 1.00 25.00 C ATOM 273 CG TYR A 19 4.644 -0.297 -9.235 1.00 25.00 C ATOM 274 CD1 TYR A 19 4.872 0.577 -8.120 1.00 25.00 C ATOM 275 CD2 TYR A 19 3.344 -0.309 -9.793 1.00 25.00 C ATOM 276 CE1 TYR A 19 3.846 1.447 -7.638 1.00 25.00 C ATOM 277 CE2 TYR A 19 2.343 0.519 -9.288 1.00 25.00 C ATOM 278 CZ TYR A 19 2.599 1.410 -8.244 1.00 25.00 C ATOM 279 OH TYR A 19 1.601 2.252 -7.823 1.00 25.00 O ATOM 0 H TYR A 19 6.199 0.863 -11.285 1.00 25.00 H new ATOM 0 HA TYR A 19 7.528 -0.261 -8.947 1.00 25.00 H new ATOM 0 HB2 TYR A 19 5.459 -1.571 -10.782 1.00 25.00 H new ATOM 0 HB3 TYR A 19 5.893 -2.061 -9.156 1.00 25.00 H new ATOM 0 HD1 TYR A 19 5.837 0.577 -7.636 1.00 25.00 H new ATOM 0 HD2 TYR A 19 3.125 -0.968 -10.620 1.00 25.00 H new ATOM 0 HE1 TYR A 19 4.038 2.121 -6.817 1.00 25.00 H new ATOM 0 HE2 TYR A 19 1.351 0.470 -9.712 1.00 25.00 H new ATOM 0 HH TYR A 19 0.794 2.094 -8.356 1.00 25.00 H new ATOM 289 N CYS A 20 8.535 -0.787 -11.854 1.00 25.00 N ATOM 290 CA CYS A 20 9.518 -1.444 -12.707 1.00 25.00 C ATOM 291 C CYS A 20 10.793 -0.613 -12.813 1.00 25.00 C ATOM 292 O CYS A 20 11.675 -0.910 -13.630 1.00 25.00 O ATOM 293 CB CYS A 20 8.978 -1.602 -14.115 1.00 25.00 C ATOM 294 SG CYS A 20 7.526 -2.667 -14.312 1.00 25.00 S ATOM 0 H CYS A 20 8.229 0.121 -12.203 1.00 25.00 H new ATOM 0 HA CYS A 20 9.730 -2.414 -12.257 1.00 25.00 H new ATOM 0 HB2 CYS A 20 8.729 -0.612 -14.497 1.00 25.00 H new ATOM 0 HB3 CYS A 20 9.777 -1.995 -14.744 1.00 25.00 H new ATOM 299 N ASN A 21 10.850 0.535 -12.097 1.00 25.00 N ATOM 300 CA ASN A 21 11.926 1.511 -12.316 1.00 25.00 C ATOM 301 C ASN A 21 13.266 1.037 -11.675 1.00 25.00 C ATOM 302 O ASN A 21 13.394 0.079 -10.935 1.00 25.00 O ATOM 303 CB ASN A 21 11.516 2.932 -11.727 1.00 25.00 C ATOM 304 CG ASN A 21 11.527 3.096 -10.220 1.00 25.00 C ATOM 305 OD1 ASN A 21 11.746 2.217 -9.470 1.00 25.00 O ATOM 306 ND2 ASN A 21 11.221 4.289 -9.732 1.00 25.00 N ATOM 307 OXT ASN A 21 14.310 1.684 -12.167 1.00 25.00 O ATOM 0 H ASN A 21 10.175 0.798 -11.379 1.00 25.00 H new ATOM 0 HA ASN A 21 12.077 1.599 -13.392 1.00 25.00 H new ATOM 0 HB2 ASN A 21 12.188 3.678 -12.151 1.00 25.00 H new ATOM 0 HB3 ASN A 21 10.513 3.167 -12.083 1.00 25.00 H new ATOM 0 HD21 ASN A 21 11.179 4.432 -8.723 1.00 25.00 H new ATOM 0 HD22 ASN A 21 11.028 5.065 -10.365 1.00 25.00 H new ATOM 316 N PHE B 1 -7.173 0.656 -23.199 1.00 25.00 N ATOM 317 CA PHE B 1 -6.734 0.169 -21.851 1.00 25.00 C ATOM 318 C PHE B 1 -7.799 0.292 -20.801 1.00 25.00 C ATOM 319 O PHE B 1 -8.306 1.324 -20.424 1.00 25.00 O ATOM 320 CB PHE B 1 -5.453 1.038 -21.454 1.00 25.00 C ATOM 321 CG PHE B 1 -4.217 0.718 -22.309 1.00 25.00 C ATOM 322 CD1 PHE B 1 -3.347 -0.302 -21.941 1.00 25.00 C ATOM 323 CD2 PHE B 1 -3.957 1.465 -23.502 1.00 25.00 C ATOM 324 CE1 PHE B 1 -2.231 -0.587 -22.746 1.00 25.00 C ATOM 325 CE2 PHE B 1 -2.854 1.181 -24.246 1.00 25.00 C ATOM 326 CZ PHE B 1 -1.965 0.166 -23.866 1.00 25.00 C ATOM 0 H1 PHE B 1 -6.349 1.009 -23.726 1.00 25.00 H new ATOM 0 H2 PHE B 1 -7.611 -0.127 -23.725 1.00 25.00 H new ATOM 0 H3 PHE B 1 -7.864 1.424 -23.082 1.00 25.00 H new ATOM 0 HA PHE B 1 -6.509 -0.896 -21.906 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -5.694 2.096 -21.556 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -5.216 0.865 -20.404 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -3.528 -0.872 -21.042 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -4.632 2.249 -23.810 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -1.576 -1.405 -22.483 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -2.660 1.747 -25.145 1.00 25.00 H new ATOM 0 HZ PHE B 1 -1.076 -0.024 -24.449 1.00 25.00 H new ATOM 337 N VAL B 2 -8.172 -0.845 -20.261 1.00 25.00 N ATOM 338 CA VAL B 2 -9.201 -0.884 -19.234 1.00 25.00 C ATOM 339 C VAL B 2 -8.501 -1.118 -17.902 1.00 25.00 C ATOM 340 O VAL B 2 -7.649 -1.998 -17.812 1.00 25.00 O ATOM 341 CB VAL B 2 -10.254 -1.978 -19.572 1.00 25.00 C ATOM 342 CG1 VAL B 2 -11.260 -2.149 -18.420 1.00 25.00 C ATOM 343 CG2 VAL B 2 -10.999 -1.630 -20.891 1.00 25.00 C ATOM 0 H VAL B 2 -7.784 -1.755 -20.511 1.00 25.00 H new ATOM 0 HA VAL B 2 -9.755 0.053 -19.179 1.00 25.00 H new ATOM 0 HB VAL B 2 -9.726 -2.922 -19.708 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -11.985 -2.920 -18.682 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -10.729 -2.443 -17.514 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -11.779 -1.206 -18.247 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -11.731 -2.407 -21.111 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -11.508 -0.672 -20.780 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -10.281 -1.566 -21.709 1.00 25.00 H new ATOM 353 N ASN B 3 -8.748 -0.227 -16.925 1.00 25.00 N ATOM 354 CA ASN B 3 -8.087 -0.290 -15.614 1.00 25.00 C ATOM 355 C ASN B 3 -9.120 -0.287 -14.471 1.00 25.00 C ATOM 356 O ASN B 3 -9.975 0.564 -14.397 1.00 25.00 O ATOM 357 CB ASN B 3 -7.123 0.911 -15.452 1.00 25.00 C ATOM 358 CG ASN B 3 -5.969 0.587 -14.523 1.00 25.00 C ATOM 359 OD1 ASN B 3 -4.820 0.586 -14.929 1.00 25.00 O ATOM 360 ND2 ASN B 3 -6.271 0.326 -13.263 1.00 25.00 N ATOM 0 H ASN B 3 -9.404 0.548 -17.022 1.00 25.00 H new ATOM 0 HA ASN B 3 -7.522 -1.221 -15.562 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -6.733 1.198 -16.429 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -7.673 1.768 -15.063 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -5.530 0.115 -12.594 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -7.245 0.336 -12.959 1.00 25.00 H new ATOM 367 N GLN B 4 -8.977 -1.267 -13.546 1.00 25.00 N ATOM 368 CA GLN B 4 -9.841 -1.341 -12.364 1.00 25.00 C ATOM 369 C GLN B 4 -8.971 -1.436 -11.084 1.00 25.00 C ATOM 370 O GLN B 4 -7.878 -0.879 -11.052 1.00 25.00 O ATOM 371 CB GLN B 4 -10.813 -2.526 -12.488 1.00 25.00 C ATOM 372 CG GLN B 4 -12.188 -2.248 -11.845 1.00 25.00 C ATOM 373 CD GLN B 4 -13.128 -3.398 -11.932 1.00 25.00 C ATOM 374 OE1 GLN B 4 -13.133 -4.273 -11.072 1.00 25.00 O ATOM 375 NE2 GLN B 4 -13.934 -3.436 -12.965 1.00 25.00 N ATOM 0 H GLN B 4 -8.276 -2.006 -13.603 1.00 25.00 H new ATOM 0 HA GLN B 4 -10.442 -0.435 -12.293 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -10.953 -2.765 -13.542 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -10.369 -3.404 -12.018 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -12.044 -1.986 -10.797 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -12.639 -1.383 -12.331 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -13.905 -2.692 -13.662 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -14.591 -4.209 -13.071 1.00 25.00 H new ATOM 384 N HIS B 5 -9.424 -2.143 -10.061 1.00 25.00 N ATOM 385 CA HIS B 5 -8.672 -2.271 -8.817 1.00 25.00 C ATOM 386 C HIS B 5 -7.624 -3.355 -9.051 1.00 25.00 C ATOM 387 O HIS B 5 -7.802 -4.510 -8.621 1.00 25.00 O ATOM 388 CB HIS B 5 -9.584 -2.735 -7.665 1.00 25.00 C ATOM 389 CG HIS B 5 -10.716 -1.784 -7.351 1.00 25.00 C ATOM 390 ND1 HIS B 5 -10.520 -0.489 -6.890 1.00 25.00 N ATOM 391 CD2 HIS B 5 -12.074 -1.939 -7.429 1.00 25.00 C ATOM 392 CE1 HIS B 5 -11.714 0.052 -6.667 1.00 25.00 C ATOM 393 NE2 HIS B 5 -12.639 -0.791 -7.016 1.00 25.00 N ATOM 0 H HIS B 5 -10.314 -2.641 -10.066 1.00 25.00 H new ATOM 0 HA HIS B 5 -8.234 -1.310 -8.548 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -10.002 -3.709 -7.917 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -8.979 -2.870 -6.769 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -9.619 -0.033 -6.748 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -12.597 -2.823 -7.762 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -11.888 1.037 -6.260 1.00 25.00 H new ATOM 402 N LEU B 6 -6.543 -3.007 -9.706 1.00 25.00 N ATOM 403 CA LEU B 6 -5.485 -3.973 -10.024 1.00 25.00 C ATOM 404 C LEU B 6 -4.789 -4.404 -8.748 1.00 25.00 C ATOM 405 O LEU B 6 -4.239 -3.580 -8.034 1.00 25.00 O ATOM 406 CB LEU B 6 -4.456 -3.395 -11.000 1.00 25.00 C ATOM 407 CG LEU B 6 -4.874 -3.127 -12.449 1.00 25.00 C ATOM 408 CD1 LEU B 6 -3.631 -2.464 -13.137 1.00 25.00 C ATOM 409 CD2 LEU B 6 -5.226 -4.418 -13.196 1.00 25.00 C ATOM 0 H LEU B 6 -6.360 -2.060 -10.037 1.00 25.00 H new ATOM 0 HA LEU B 6 -5.954 -4.832 -10.505 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -4.098 -2.454 -10.582 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -3.606 -4.077 -11.024 1.00 25.00 H new ATOM 0 HG LEU B 6 -5.762 -2.495 -12.470 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -3.865 -2.246 -14.179 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -3.380 -1.538 -12.620 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -2.782 -3.146 -13.090 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -5.516 -4.179 -14.219 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -4.359 -5.078 -13.210 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -6.054 -4.916 -12.691 1.00 25.00 H new ATOM 421 N CYS B 7 -4.770 -5.706 -8.529 1.00 25.00 N ATOM 422 CA CYS B 7 -4.119 -6.319 -7.377 1.00 25.00 C ATOM 423 C CYS B 7 -3.850 -7.721 -7.959 1.00 25.00 C ATOM 424 O CYS B 7 -4.339 -8.042 -9.037 1.00 25.00 O ATOM 425 CB CYS B 7 -5.111 -6.363 -6.193 1.00 25.00 C ATOM 426 SG CYS B 7 -4.722 -5.275 -4.775 1.00 25.00 S ATOM 0 H CYS B 7 -5.212 -6.381 -9.154 1.00 25.00 H new ATOM 0 HA CYS B 7 -3.233 -5.817 -6.988 1.00 25.00 H new ATOM 0 HB2 CYS B 7 -6.101 -6.100 -6.565 1.00 25.00 H new ATOM 0 HB3 CYS B 7 -5.168 -7.390 -5.832 1.00 25.00 H new ATOM 444 N SER B 9 -2.599 -11.394 -9.540 1.00 25.00 N ATOM 445 CA SER B 9 -2.024 -11.751 -10.870 1.00 25.00 C ATOM 446 C SER B 9 -2.377 -10.691 -11.912 1.00 25.00 C ATOM 447 O SER B 9 -1.626 -10.423 -12.868 1.00 25.00 O ATOM 448 CB SER B 9 -2.575 -13.129 -11.292 1.00 25.00 C ATOM 449 OG SER B 9 -2.050 -13.523 -12.554 1.00 25.00 O ATOM 0 HA SER B 9 -0.937 -11.796 -10.798 1.00 25.00 H new ATOM 0 HB2 SER B 9 -2.318 -13.874 -10.539 1.00 25.00 H new ATOM 0 HB3 SER B 9 -3.663 -13.090 -11.343 1.00 25.00 H new ATOM 0 HG SER B 9 -2.412 -14.400 -12.800 1.00 25.00 H new ATOM 455 N HIS B 10 -3.560 -10.049 -11.768 1.00 25.00 N ATOM 456 CA HIS B 10 -3.959 -8.997 -12.718 1.00 25.00 C ATOM 457 C HIS B 10 -2.998 -7.841 -12.736 1.00 25.00 C ATOM 458 O HIS B 10 -2.657 -7.348 -13.776 1.00 25.00 O ATOM 459 CB HIS B 10 -5.339 -8.453 -12.416 1.00 25.00 C ATOM 460 CG HIS B 10 -6.453 -9.432 -12.634 1.00 25.00 C ATOM 461 ND1 HIS B 10 -6.911 -9.818 -13.909 1.00 25.00 N ATOM 462 CD2 HIS B 10 -7.226 -10.139 -11.766 1.00 25.00 C ATOM 463 CE1 HIS B 10 -7.898 -10.720 -13.725 1.00 25.00 C ATOM 464 NE2 HIS B 10 -8.093 -10.908 -12.462 1.00 25.00 N ATOM 0 H HIS B 10 -4.233 -10.236 -11.025 1.00 25.00 H new ATOM 0 HA HIS B 10 -3.957 -9.482 -13.694 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -5.365 -8.117 -11.379 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -5.515 -7.576 -13.040 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -7.158 -10.093 -10.689 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -8.444 -11.212 -14.517 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -8.788 -11.535 -12.056 1.00 25.00 H new ATOM 473 N LEU B 11 -2.482 -7.451 -11.551 1.00 25.00 N ATOM 474 CA LEU B 11 -1.460 -6.413 -11.512 1.00 25.00 C ATOM 475 C LEU B 11 -0.134 -6.905 -12.120 1.00 25.00 C ATOM 476 O LEU B 11 0.534 -6.162 -12.814 1.00 25.00 O ATOM 477 CB LEU B 11 -1.233 -5.904 -10.085 1.00 25.00 C ATOM 478 CG LEU B 11 -0.331 -4.660 -10.130 1.00 25.00 C ATOM 479 CD1 LEU B 11 -0.922 -3.470 -9.412 1.00 25.00 C ATOM 480 CD2 LEU B 11 1.011 -5.031 -9.499 1.00 25.00 C ATOM 0 H LEU B 11 -2.752 -7.831 -10.644 1.00 25.00 H new ATOM 0 HA LEU B 11 -1.826 -5.583 -12.117 1.00 25.00 H new ATOM 0 HB2 LEU B 11 -2.187 -5.660 -9.617 1.00 25.00 H new ATOM 0 HB3 LEU B 11 -0.770 -6.682 -9.478 1.00 25.00 H new ATOM 0 HG LEU B 11 -0.217 -4.360 -11.172 1.00 25.00 H new ATOM 0 HD11 LEU B 11 -0.236 -2.626 -9.481 1.00 25.00 H new ATOM 0 HD12 LEU B 11 -1.873 -3.203 -9.872 1.00 25.00 H new ATOM 0 HD13 LEU B 11 -1.084 -3.721 -8.364 1.00 25.00 H new ATOM 0 HD21 LEU B 11 1.673 -4.165 -9.517 1.00 25.00 H new ATOM 0 HD22 LEU B 11 0.853 -5.346 -8.467 1.00 25.00 H new ATOM 0 HD23 LEU B 11 1.465 -5.847 -10.062 1.00 25.00 H new ATOM 492 N VAL B 12 0.193 -8.189 -11.907 1.00 25.00 N ATOM 493 CA VAL B 12 1.400 -8.812 -12.469 1.00 25.00 C ATOM 494 C VAL B 12 1.371 -8.829 -14.016 1.00 25.00 C ATOM 495 O VAL B 12 2.333 -8.508 -14.687 1.00 25.00 O ATOM 496 CB VAL B 12 1.535 -10.289 -11.945 1.00 25.00 C ATOM 497 CG1 VAL B 12 2.639 -11.069 -12.627 1.00 25.00 C ATOM 498 CG2 VAL B 12 1.740 -10.302 -10.426 1.00 25.00 C ATOM 0 H VAL B 12 -0.371 -8.823 -11.341 1.00 25.00 H new ATOM 0 HA VAL B 12 2.254 -8.216 -12.147 1.00 25.00 H new ATOM 0 HB VAL B 12 0.599 -10.789 -12.195 1.00 25.00 H new ATOM 0 HG11 VAL B 12 2.677 -12.079 -12.218 1.00 25.00 H new ATOM 0 HG12 VAL B 12 2.442 -11.118 -13.698 1.00 25.00 H new ATOM 0 HG13 VAL B 12 3.594 -10.572 -12.456 1.00 25.00 H new ATOM 0 HG21 VAL B 12 1.831 -11.332 -10.080 1.00 25.00 H new ATOM 0 HG22 VAL B 12 2.648 -9.753 -10.177 1.00 25.00 H new ATOM 0 HG23 VAL B 12 0.886 -9.830 -9.940 1.00 25.00 H new ATOM 508 N GLU B 13 0.201 -9.191 -14.562 1.00 25.00 N ATOM 509 CA GLU B 13 -0.040 -9.216 -15.990 1.00 25.00 C ATOM 510 C GLU B 13 0.124 -7.774 -16.507 1.00 25.00 C ATOM 511 O GLU B 13 0.800 -7.583 -17.507 1.00 25.00 O ATOM 512 CB GLU B 13 -1.429 -9.771 -16.297 1.00 25.00 C ATOM 513 CG GLU B 13 -1.427 -11.071 -17.122 1.00 25.00 C ATOM 514 CD GLU B 13 -1.010 -12.256 -16.334 1.00 25.00 C ATOM 515 OE1 GLU B 13 0.078 -12.710 -16.422 1.00 25.00 O ATOM 516 OE2 GLU B 13 -1.931 -12.714 -15.565 1.00 25.00 O ATOM 0 H GLU B 13 -0.606 -9.476 -14.008 1.00 25.00 H new ATOM 0 HA GLU B 13 0.670 -9.874 -16.491 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -1.950 -9.952 -15.357 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -1.998 -9.014 -16.836 1.00 25.00 H new ATOM 0 HG2 GLU B 13 -2.426 -11.242 -17.524 1.00 25.00 H new ATOM 0 HG3 GLU B 13 -0.757 -10.954 -17.974 1.00 25.00 H new ATOM 524 N ALA B 14 -0.484 -6.786 -15.858 1.00 25.00 N ATOM 525 CA ALA B 14 -0.368 -5.392 -16.309 1.00 25.00 C ATOM 526 C ALA B 14 1.089 -4.938 -16.314 1.00 25.00 C ATOM 527 O ALA B 14 1.555 -4.377 -17.307 1.00 25.00 O ATOM 528 CB ALA B 14 -1.265 -4.475 -15.472 1.00 25.00 C ATOM 0 H ALA B 14 -1.058 -6.916 -15.025 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.720 -5.329 -17.339 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.164 -3.448 -15.823 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -2.303 -4.792 -15.572 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -0.967 -4.532 -14.425 1.00 25.00 H new ATOM 534 N LEU B 15 1.833 -5.209 -15.224 1.00 25.00 N ATOM 535 CA LEU B 15 3.247 -4.878 -15.212 1.00 25.00 C ATOM 536 C LEU B 15 4.020 -5.589 -16.381 1.00 25.00 C ATOM 537 O LEU B 15 4.789 -4.941 -17.053 1.00 25.00 O ATOM 538 CB LEU B 15 3.869 -5.279 -13.881 1.00 25.00 C ATOM 539 CG LEU B 15 3.476 -4.533 -12.592 1.00 25.00 C ATOM 540 CD1 LEU B 15 4.127 -5.293 -11.458 1.00 25.00 C ATOM 541 CD2 LEU B 15 3.956 -3.072 -12.545 1.00 25.00 C ATOM 0 H LEU B 15 1.481 -5.643 -14.371 1.00 25.00 H new ATOM 0 HA LEU B 15 3.331 -3.800 -15.351 1.00 25.00 H new ATOM 0 HB2 LEU B 15 3.648 -6.335 -13.725 1.00 25.00 H new ATOM 0 HB3 LEU B 15 4.950 -5.192 -13.989 1.00 25.00 H new ATOM 0 HG LEU B 15 2.388 -4.492 -12.530 1.00 25.00 H new ATOM 0 HD11 LEU B 15 3.885 -4.811 -10.511 1.00 25.00 H new ATOM 0 HD12 LEU B 15 3.758 -6.319 -11.448 1.00 25.00 H new ATOM 0 HD13 LEU B 15 5.208 -5.298 -11.597 1.00 25.00 H new ATOM 0 HD21 LEU B 15 3.640 -2.615 -11.607 1.00 25.00 H new ATOM 0 HD22 LEU B 15 5.043 -3.044 -12.614 1.00 25.00 H new ATOM 0 HD23 LEU B 15 3.525 -2.520 -13.380 1.00 25.00 H new ATOM 553 N TYR B 16 3.733 -6.855 -16.659 1.00 25.00 N ATOM 554 CA TYR B 16 4.301 -7.533 -17.848 1.00 25.00 C ATOM 555 C TYR B 16 3.980 -6.805 -19.137 1.00 25.00 C ATOM 556 O TYR B 16 4.899 -6.624 -19.956 1.00 25.00 O ATOM 557 CB TYR B 16 3.802 -8.965 -17.954 1.00 25.00 C ATOM 558 CG TYR B 16 4.306 -9.655 -19.175 1.00 25.00 C ATOM 559 CD1 TYR B 16 5.682 -9.941 -19.291 1.00 25.00 C ATOM 560 CD2 TYR B 16 3.403 -10.017 -20.233 1.00 25.00 C ATOM 561 CE1 TYR B 16 6.186 -10.601 -20.406 1.00 25.00 C ATOM 562 CE2 TYR B 16 3.895 -10.665 -21.336 1.00 25.00 C ATOM 563 CZ TYR B 16 5.258 -10.953 -21.435 1.00 25.00 C ATOM 564 OH TYR B 16 5.693 -11.572 -22.579 1.00 25.00 O ATOM 0 H TYR B 16 3.118 -7.439 -16.092 1.00 25.00 H new ATOM 0 HA TYR B 16 5.382 -7.528 -17.709 1.00 25.00 H new ATOM 0 HB2 TYR B 16 4.115 -9.522 -17.071 1.00 25.00 H new ATOM 0 HB3 TYR B 16 2.712 -8.967 -17.963 1.00 25.00 H new ATOM 0 HD1 TYR B 16 6.355 -9.643 -18.501 1.00 25.00 H new ATOM 0 HD2 TYR B 16 2.351 -9.782 -20.160 1.00 25.00 H new ATOM 0 HE1 TYR B 16 7.236 -10.838 -20.491 1.00 25.00 H new ATOM 0 HE2 TYR B 16 3.225 -10.954 -22.132 1.00 25.00 H new ATOM 0 HH TYR B 16 4.930 -11.740 -23.170 1.00 25.00 H new ATOM 574 N LEU B 17 2.716 -6.430 -19.339 1.00 25.00 N ATOM 575 CA LEU B 17 2.318 -5.779 -20.569 1.00 25.00 C ATOM 576 C LEU B 17 2.950 -4.386 -20.694 1.00 25.00 C ATOM 577 O LEU B 17 3.367 -4.022 -21.788 1.00 25.00 O ATOM 578 CB LEU B 17 0.774 -5.691 -20.609 1.00 25.00 C ATOM 579 CG LEU B 17 0.002 -7.019 -20.807 1.00 25.00 C ATOM 580 CD1 LEU B 17 -1.532 -6.729 -20.557 1.00 25.00 C ATOM 581 CD2 LEU B 17 0.153 -7.657 -22.182 1.00 25.00 C ATOM 0 H LEU B 17 1.962 -6.568 -18.667 1.00 25.00 H new ATOM 0 HA LEU B 17 2.673 -6.366 -21.416 1.00 25.00 H new ATOM 0 HB2 LEU B 17 0.436 -5.237 -19.677 1.00 25.00 H new ATOM 0 HB3 LEU B 17 0.494 -5.012 -21.414 1.00 25.00 H new ATOM 0 HG LEU B 17 0.429 -7.731 -20.101 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -2.102 -7.648 -20.690 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -1.671 -6.359 -19.541 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -1.881 -5.980 -21.267 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -0.425 -8.581 -22.220 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -0.212 -6.969 -22.944 1.00 25.00 H new ATOM 0 HD23 LEU B 17 1.204 -7.879 -22.367 1.00 25.00 H new ATOM 593 N VAL B 18 3.051 -3.611 -19.621 1.00 25.00 N ATOM 594 CA VAL B 18 3.580 -2.249 -19.716 1.00 25.00 C ATOM 595 C VAL B 18 5.148 -2.155 -19.625 1.00 25.00 C ATOM 596 O VAL B 18 5.753 -1.319 -20.287 1.00 25.00 O ATOM 597 CB VAL B 18 2.849 -1.320 -18.677 1.00 25.00 C ATOM 598 CG1 VAL B 18 3.339 -1.568 -17.241 1.00 25.00 C ATOM 599 CG2 VAL B 18 2.978 0.150 -19.047 1.00 25.00 C ATOM 0 H VAL B 18 2.777 -3.896 -18.681 1.00 25.00 H new ATOM 0 HA VAL B 18 3.361 -1.889 -20.721 1.00 25.00 H new ATOM 0 HB VAL B 18 1.792 -1.582 -18.714 1.00 25.00 H new ATOM 0 HG11 VAL B 18 2.809 -0.906 -16.556 1.00 25.00 H new ATOM 0 HG12 VAL B 18 3.147 -2.605 -16.965 1.00 25.00 H new ATOM 0 HG13 VAL B 18 4.409 -1.369 -17.182 1.00 25.00 H new ATOM 0 HG21 VAL B 18 2.460 0.759 -18.306 1.00 25.00 H new ATOM 0 HG22 VAL B 18 4.032 0.428 -19.073 1.00 25.00 H new ATOM 0 HG23 VAL B 18 2.534 0.318 -20.028 1.00 25.00 H new ATOM 609 N CYS B 19 5.796 -3.057 -18.890 1.00 25.00 N ATOM 610 CA CYS B 19 7.262 -3.028 -18.738 1.00 25.00 C ATOM 611 C CYS B 19 7.980 -4.131 -19.584 1.00 25.00 C ATOM 612 O CYS B 19 9.169 -3.942 -19.953 1.00 25.00 O ATOM 613 CB CYS B 19 7.632 -3.246 -17.288 1.00 25.00 C ATOM 614 SG CYS B 19 6.840 -2.109 -16.129 1.00 25.00 S ATOM 0 H CYS B 19 5.337 -3.818 -18.389 1.00 25.00 H new ATOM 0 HA CYS B 19 7.589 -2.051 -19.092 1.00 25.00 H new ATOM 0 HB2 CYS B 19 7.371 -4.267 -17.010 1.00 25.00 H new ATOM 0 HB3 CYS B 19 8.713 -3.154 -17.185 1.00 25.00 H new ATOM 619 N GLY B 20 7.346 -5.282 -19.799 1.00 25.00 N ATOM 620 CA GLY B 20 8.022 -6.445 -20.362 1.00 25.00 C ATOM 621 C GLY B 20 8.982 -7.026 -19.285 1.00 25.00 C ATOM 622 O GLY B 20 9.080 -6.483 -18.190 1.00 25.00 O ATOM 0 H GLY B 20 6.359 -5.433 -19.590 1.00 25.00 H new ATOM 0 HA2 GLY B 20 7.293 -7.197 -20.665 1.00 25.00 H new ATOM 0 HA3 GLY B 20 8.580 -6.163 -21.255 1.00 25.00 H new ATOM 626 N GLU B 21 9.720 -8.091 -19.603 1.00 25.00 N ATOM 627 CA GLU B 21 10.708 -8.645 -18.673 1.00 25.00 C ATOM 628 C GLU B 21 11.976 -7.727 -18.550 1.00 25.00 C ATOM 629 O GLU B 21 12.935 -8.063 -17.873 1.00 25.00 O ATOM 630 CB GLU B 21 11.099 -10.072 -19.070 1.00 25.00 C ATOM 631 CG GLU B 21 9.864 -11.039 -18.972 1.00 25.00 C ATOM 632 CD GLU B 21 10.237 -12.499 -19.055 1.00 25.00 C ATOM 633 OE1 GLU B 21 11.344 -12.894 -19.327 1.00 25.00 O ATOM 634 OE2 GLU B 21 9.283 -13.296 -18.766 1.00 25.00 O ATOM 0 H GLU B 21 9.654 -8.586 -20.493 1.00 25.00 H new ATOM 0 HA GLU B 21 10.239 -8.683 -17.690 1.00 25.00 H new ATOM 0 HB2 GLU B 21 11.490 -10.077 -20.087 1.00 25.00 H new ATOM 0 HB3 GLU B 21 11.898 -10.429 -18.420 1.00 25.00 H new ATOM 0 HG2 GLU B 21 9.344 -10.858 -18.031 1.00 25.00 H new ATOM 0 HG3 GLU B 21 9.164 -10.804 -19.774 1.00 25.00 H new ATOM 642 N ARG B 22 11.919 -6.549 -19.116 1.00 25.00 N ATOM 643 CA ARG B 22 12.986 -5.538 -18.972 1.00 25.00 C ATOM 644 C ARG B 22 12.875 -4.846 -17.625 1.00 25.00 C ATOM 645 O ARG B 22 13.791 -4.234 -17.165 1.00 25.00 O ATOM 646 CB ARG B 22 12.941 -4.466 -20.094 1.00 25.00 C ATOM 647 CG ARG B 22 13.354 -4.946 -21.511 1.00 25.00 C ATOM 648 CD ARG B 22 12.203 -5.634 -22.366 1.00 25.00 C ATOM 649 NE ARG B 22 11.016 -4.741 -22.559 1.00 25.00 N ATOM 650 CZ ARG B 22 9.921 -5.031 -23.271 1.00 25.00 C ATOM 651 NH1 ARG B 22 9.726 -6.218 -23.835 1.00 25.00 N ATOM 652 NH2 ARG B 22 9.013 -4.128 -23.436 1.00 25.00 N ATOM 0 H ARG B 22 11.137 -6.243 -19.696 1.00 25.00 H new ATOM 0 HA ARG B 22 13.935 -6.069 -19.049 1.00 25.00 H new ATOM 0 HB2 ARG B 22 11.928 -4.068 -20.148 1.00 25.00 H new ATOM 0 HB3 ARG B 22 13.593 -3.641 -19.807 1.00 25.00 H new ATOM 0 HG2 ARG B 22 13.734 -4.090 -22.069 1.00 25.00 H new ATOM 0 HG3 ARG B 22 14.178 -5.652 -21.410 1.00 25.00 H new ATOM 0 HD2 ARG B 22 12.600 -5.919 -23.340 1.00 25.00 H new ATOM 0 HD3 ARG B 22 11.886 -6.551 -21.870 1.00 25.00 H new ATOM 0 HE ARG B 22 11.045 -3.828 -22.106 1.00 25.00 H new ATOM 0 HH11 ARG B 22 10.427 -6.952 -23.733 1.00 25.00 H new ATOM 0 HH12 ARG B 22 8.875 -6.395 -24.369 1.00 25.00 H new ATOM 0 HH21 ARG B 22 9.134 -3.202 -23.025 1.00 25.00 H new ATOM 0 HH22 ARG B 22 8.175 -4.340 -23.977 1.00 25.00 H new ATOM 666 N GLY B 23 11.681 -4.839 -17.050 1.00 25.00 N ATOM 667 CA GLY B 23 11.403 -4.206 -15.749 1.00 25.00 C ATOM 668 C GLY B 23 11.373 -5.271 -14.655 1.00 25.00 C ATOM 669 O GLY B 23 12.336 -5.970 -14.364 1.00 25.00 O ATOM 0 H GLY B 23 10.861 -5.276 -17.471 1.00 25.00 H new ATOM 0 HA2 GLY B 23 12.167 -3.462 -15.525 1.00 25.00 H new ATOM 0 HA3 GLY B 23 10.448 -3.681 -15.785 1.00 25.00 H new ATOM 673 N PHE B 24 10.247 -5.348 -13.943 1.00 25.00 N ATOM 674 CA PHE B 24 10.212 -6.194 -12.749 1.00 25.00 C ATOM 675 C PHE B 24 10.379 -7.697 -13.034 1.00 25.00 C ATOM 676 O PHE B 24 10.123 -8.198 -14.135 1.00 25.00 O ATOM 677 CB PHE B 24 8.865 -6.022 -12.044 1.00 25.00 C ATOM 678 CG PHE B 24 7.787 -6.930 -12.573 1.00 25.00 C ATOM 679 CD1 PHE B 24 7.341 -6.844 -13.910 1.00 25.00 C ATOM 680 CD2 PHE B 24 7.153 -7.840 -11.712 1.00 25.00 C ATOM 681 CE1 PHE B 24 6.314 -7.666 -14.386 1.00 25.00 C ATOM 682 CE2 PHE B 24 6.097 -8.698 -12.152 1.00 25.00 C ATOM 683 CZ PHE B 24 5.673 -8.611 -13.502 1.00 25.00 C ATOM 0 H PHE B 24 9.380 -4.857 -14.160 1.00 25.00 H new ATOM 0 HA PHE B 24 11.056 -5.871 -12.140 1.00 25.00 H new ATOM 0 HB2 PHE B 24 8.996 -6.210 -10.978 1.00 25.00 H new ATOM 0 HB3 PHE B 24 8.540 -4.987 -12.148 1.00 25.00 H new ATOM 0 HD1 PHE B 24 7.801 -6.130 -14.577 1.00 25.00 H new ATOM 0 HD2 PHE B 24 7.474 -7.894 -10.682 1.00 25.00 H new ATOM 0 HE1 PHE B 24 6.000 -7.594 -15.417 1.00 25.00 H new ATOM 0 HE2 PHE B 24 5.633 -9.396 -11.471 1.00 25.00 H new ATOM 0 HZ PHE B 24 4.878 -9.245 -13.866 1.00 25.00 H new