USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 329 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 5 GLN : amide:sc= 0.172 K(o=0.35,f=-2.7!) USER MOD Set 1.2: A 19 TYR OH : rot -178:sc= 0.174 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -57:sc= 0.215 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= -0.0423 X(o=-0.042,f=-0.36) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 ASN : amide:sc=-0.00379 X(o=-0.0038,f=-0.49) USER MOD Single : B 33 ASN : amide:sc= -0.37 K(o=-0.37,f=-3.6) USER MOD Single : B 34 GLN : amide:sc= 0.255 K(o=0.25,f=-2.8!) USER MOD Single : B 35 HIS : no HD1:sc= -0.0136 X(o=-0.014,f=-0.014) USER MOD Single : B 39 SER OG : rot 180:sc= 0.0825 USER MOD Single : B 40 HIS : no HD1:sc= -0.258 X(o=-0.26,f=-0.1) USER MOD Single : B 46 TYR OH : rot 180:sc= 0 USER MOD Single : B 52 GLN : amide:sc= 0 K(o=0,f=-0.99) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.260 1.462 0.888 1.00 25.00 N ATOM 2 CA GLY A 1 2.867 1.698 -0.457 1.00 25.00 C ATOM 3 C GLY A 1 3.774 0.582 -0.922 1.00 25.00 C ATOM 4 O GLY A 1 3.466 -0.216 -1.783 1.00 25.00 O ATOM 0 H1 GLY A 1 1.652 2.267 1.140 1.00 25.00 H new ATOM 0 H2 GLY A 1 1.691 0.592 0.864 1.00 25.00 H new ATOM 0 H3 GLY A 1 3.015 1.363 1.597 1.00 25.00 H new ATOM 0 HA2 GLY A 1 2.069 1.833 -1.187 1.00 25.00 H new ATOM 0 HA3 GLY A 1 3.435 2.628 -0.431 1.00 25.00 H new ATOM 9 N ILE A 2 4.957 0.491 -0.298 1.00 25.00 N ATOM 10 CA ILE A 2 5.971 -0.530 -0.639 1.00 25.00 C ATOM 11 C ILE A 2 5.365 -1.883 -0.418 1.00 25.00 C ATOM 12 O ILE A 2 5.529 -2.816 -1.219 1.00 25.00 O ATOM 13 CB ILE A 2 7.286 -0.337 0.256 1.00 25.00 C ATOM 14 CG1 ILE A 2 8.128 -1.657 0.297 1.00 25.00 C ATOM 15 CG2 ILE A 2 6.939 0.146 1.709 1.00 25.00 C ATOM 16 CD1 ILE A 2 9.497 -1.509 0.961 1.00 25.00 C ATOM 0 H ILE A 2 5.242 1.118 0.455 1.00 25.00 H new ATOM 0 HA ILE A 2 6.271 -0.428 -1.682 1.00 25.00 H new ATOM 0 HB ILE A 2 7.886 0.443 -0.212 1.00 25.00 H new ATOM 0 HG12 ILE A 2 7.560 -2.420 0.829 1.00 25.00 H new ATOM 0 HG13 ILE A 2 8.268 -2.016 -0.722 1.00 25.00 H new ATOM 0 HG21 ILE A 2 7.858 0.264 2.282 1.00 25.00 H new ATOM 0 HG22 ILE A 2 6.417 1.101 1.660 1.00 25.00 H new ATOM 0 HG23 ILE A 2 6.301 -0.592 2.195 1.00 25.00 H new ATOM 0 HD11 ILE A 2 10.014 -2.469 0.947 1.00 25.00 H new ATOM 0 HD12 ILE A 2 10.087 -0.771 0.417 1.00 25.00 H new ATOM 0 HD13 ILE A 2 9.368 -1.181 1.993 1.00 25.00 H new ATOM 28 N VAL A 3 4.617 -1.998 0.670 1.00 25.00 N ATOM 29 CA VAL A 3 3.984 -3.275 0.995 1.00 25.00 C ATOM 30 C VAL A 3 3.035 -3.746 -0.104 1.00 25.00 C ATOM 31 O VAL A 3 3.117 -4.892 -0.511 1.00 25.00 O ATOM 32 CB VAL A 3 3.208 -3.230 2.295 1.00 25.00 C ATOM 33 CG1 VAL A 3 2.582 -4.579 2.641 1.00 25.00 C ATOM 34 CG2 VAL A 3 4.140 -2.740 3.412 1.00 25.00 C ATOM 0 H VAL A 3 4.434 -1.243 1.331 1.00 25.00 H new ATOM 0 HA VAL A 3 4.812 -3.977 1.094 1.00 25.00 H new ATOM 0 HB VAL A 3 2.377 -2.534 2.183 1.00 25.00 H new ATOM 0 HG11 VAL A 3 2.036 -4.497 3.581 1.00 25.00 H new ATOM 0 HG12 VAL A 3 1.896 -4.876 1.848 1.00 25.00 H new ATOM 0 HG13 VAL A 3 3.366 -5.329 2.742 1.00 25.00 H new ATOM 0 HG21 VAL A 3 3.592 -2.704 4.353 1.00 25.00 H new ATOM 0 HG22 VAL A 3 4.983 -3.424 3.509 1.00 25.00 H new ATOM 0 HG23 VAL A 3 4.508 -1.744 3.168 1.00 25.00 H new ATOM 44 N GLU A 4 2.153 -2.878 -0.616 1.00 25.00 N ATOM 45 CA GLU A 4 1.193 -3.311 -1.638 1.00 25.00 C ATOM 46 C GLU A 4 1.808 -3.306 -3.027 1.00 25.00 C ATOM 47 O GLU A 4 1.274 -3.907 -3.918 1.00 25.00 O ATOM 48 CB GLU A 4 -0.059 -2.421 -1.588 1.00 25.00 C ATOM 49 CG GLU A 4 0.192 -0.977 -1.995 1.00 25.00 C ATOM 50 CD GLU A 4 -1.076 -0.112 -1.969 1.00 25.00 C ATOM 51 OE1 GLU A 4 -1.506 0.405 -0.990 1.00 25.00 O ATOM 52 OE2 GLU A 4 -1.564 0.130 -3.142 1.00 25.00 O ATOM 0 H GLU A 4 2.084 -1.896 -0.348 1.00 25.00 H new ATOM 0 HA GLU A 4 0.906 -4.340 -1.421 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -0.820 -2.845 -2.243 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -0.464 -2.437 -0.576 1.00 25.00 H new ATOM 0 HG2 GLU A 4 0.935 -0.542 -1.326 1.00 25.00 H new ATOM 0 HG3 GLU A 4 0.617 -0.958 -2.999 1.00 25.00 H new ATOM 60 N GLN A 5 2.952 -2.694 -3.183 1.00 25.00 N ATOM 61 CA GLN A 5 3.671 -2.736 -4.463 1.00 25.00 C ATOM 62 C GLN A 5 4.461 -4.015 -4.597 1.00 25.00 C ATOM 63 O GLN A 5 4.464 -4.621 -5.635 1.00 25.00 O ATOM 64 CB GLN A 5 4.544 -1.482 -4.600 1.00 25.00 C ATOM 65 CG GLN A 5 5.182 -1.338 -5.917 1.00 25.00 C ATOM 66 CD GLN A 5 6.674 -1.614 -5.913 1.00 25.00 C ATOM 67 OE1 GLN A 5 7.109 -2.601 -5.397 1.00 25.00 O ATOM 68 NE2 GLN A 5 7.457 -0.727 -6.434 1.00 25.00 N ATOM 0 H GLN A 5 3.419 -2.157 -2.452 1.00 25.00 H new ATOM 0 HA GLN A 5 2.956 -2.734 -5.286 1.00 25.00 H new ATOM 0 HB2 GLN A 5 3.931 -0.602 -4.407 1.00 25.00 H new ATOM 0 HB3 GLN A 5 5.318 -1.505 -3.833 1.00 25.00 H new ATOM 0 HG2 GLN A 5 4.699 -2.017 -6.620 1.00 25.00 H new ATOM 0 HG3 GLN A 5 5.011 -0.326 -6.284 1.00 25.00 H new ATOM 0 HE21 GLN A 5 7.064 0.108 -6.869 1.00 25.00 H new ATOM 0 HE22 GLN A 5 8.468 -0.862 -6.410 1.00 25.00 H new ATOM 77 N CYS A 6 5.101 -4.405 -3.522 1.00 25.00 N ATOM 78 CA CYS A 6 5.952 -5.579 -3.549 1.00 25.00 C ATOM 79 C CYS A 6 5.136 -6.867 -3.318 1.00 25.00 C ATOM 80 O CYS A 6 5.175 -7.833 -4.119 1.00 25.00 O ATOM 81 CB CYS A 6 6.990 -5.427 -2.462 1.00 25.00 C ATOM 82 SG CYS A 6 8.538 -6.437 -2.692 1.00 25.00 S ATOM 0 H CYS A 6 5.052 -3.932 -2.619 1.00 25.00 H new ATOM 0 HA CYS A 6 6.425 -5.662 -4.528 1.00 25.00 H new ATOM 0 HB2 CYS A 6 7.269 -4.376 -2.393 1.00 25.00 H new ATOM 0 HB3 CYS A 6 6.537 -5.699 -1.509 1.00 25.00 H new ATOM 87 N CYS A 7 4.446 -6.936 -2.215 1.00 25.00 N ATOM 88 CA CYS A 7 3.708 -8.142 -1.861 1.00 25.00 C ATOM 89 C CYS A 7 2.372 -8.211 -2.602 1.00 25.00 C ATOM 90 O CYS A 7 1.323 -8.028 -2.035 1.00 25.00 O ATOM 91 CB CYS A 7 3.508 -8.199 -0.323 1.00 25.00 C ATOM 92 SG CYS A 7 2.621 -9.696 0.230 1.00 25.00 S ATOM 0 H CYS A 7 4.371 -6.178 -1.537 1.00 25.00 H new ATOM 0 HA CYS A 7 4.287 -9.013 -2.169 1.00 25.00 H new ATOM 0 HB2 CYS A 7 4.482 -8.160 0.166 1.00 25.00 H new ATOM 0 HB3 CYS A 7 2.954 -7.317 -0.002 1.00 25.00 H new ATOM 97 N THR A 8 2.451 -8.496 -3.884 1.00 25.00 N ATOM 98 CA THR A 8 1.250 -8.667 -4.702 1.00 25.00 C ATOM 99 C THR A 8 1.563 -9.494 -5.965 1.00 25.00 C ATOM 100 O THR A 8 0.663 -10.141 -6.479 1.00 25.00 O ATOM 101 CB THR A 8 0.652 -7.283 -5.113 1.00 25.00 C ATOM 102 OG1 THR A 8 -0.501 -7.430 -5.966 1.00 25.00 O ATOM 103 CG2 THR A 8 1.650 -6.448 -5.875 1.00 25.00 C ATOM 0 H THR A 8 3.329 -8.616 -4.390 1.00 25.00 H new ATOM 0 HA THR A 8 0.514 -9.202 -4.102 1.00 25.00 H new ATOM 0 HB THR A 8 0.377 -6.796 -4.177 1.00 25.00 H new ATOM 0 HG1 THR A 8 -0.849 -6.545 -6.201 1.00 25.00 H new ATOM 0 HG21 THR A 8 1.197 -5.494 -6.143 1.00 25.00 H new ATOM 0 HG22 THR A 8 2.527 -6.271 -5.252 1.00 25.00 H new ATOM 0 HG23 THR A 8 1.949 -6.975 -6.781 1.00 25.00 H new ATOM 111 N SER A 9 2.812 -9.447 -6.444 1.00 25.00 N ATOM 112 CA SER A 9 3.210 -10.119 -7.690 1.00 25.00 C ATOM 113 C SER A 9 4.685 -10.648 -7.640 1.00 25.00 C ATOM 114 O SER A 9 5.425 -10.629 -8.643 1.00 25.00 O ATOM 115 CB SER A 9 3.118 -9.181 -8.830 1.00 25.00 C ATOM 116 OG SER A 9 3.085 -9.893 -10.031 1.00 25.00 O ATOM 0 H SER A 9 3.572 -8.946 -5.983 1.00 25.00 H new ATOM 0 HA SER A 9 2.530 -10.962 -7.811 1.00 25.00 H new ATOM 0 HB2 SER A 9 2.222 -8.568 -8.736 1.00 25.00 H new ATOM 0 HB3 SER A 9 3.971 -8.502 -8.823 1.00 25.00 H new ATOM 0 HG SER A 9 3.878 -10.466 -10.094 1.00 25.00 H new ATOM 122 N ILE A 10 5.035 -11.175 -6.472 1.00 25.00 N ATOM 123 CA ILE A 10 6.374 -11.720 -6.134 1.00 25.00 C ATOM 124 C ILE A 10 7.457 -10.639 -6.099 1.00 25.00 C ATOM 125 O ILE A 10 7.882 -10.049 -7.112 1.00 25.00 O ATOM 126 CB ILE A 10 6.857 -12.899 -7.036 1.00 25.00 C ATOM 127 CG1 ILE A 10 5.863 -14.063 -6.933 1.00 25.00 C ATOM 128 CG2 ILE A 10 8.260 -13.334 -6.659 1.00 25.00 C ATOM 129 CD1 ILE A 10 6.112 -15.184 -7.957 1.00 25.00 C ATOM 0 H ILE A 10 4.379 -11.244 -5.694 1.00 25.00 H new ATOM 0 HA ILE A 10 6.227 -12.127 -5.133 1.00 25.00 H new ATOM 0 HB ILE A 10 6.894 -12.562 -8.072 1.00 25.00 H new ATOM 0 HG12 ILE A 10 5.913 -14.483 -5.929 1.00 25.00 H new ATOM 0 HG13 ILE A 10 4.852 -13.678 -7.068 1.00 25.00 H new ATOM 0 HG21 ILE A 10 8.571 -14.156 -7.303 1.00 25.00 H new ATOM 0 HG22 ILE A 10 8.946 -12.496 -6.783 1.00 25.00 H new ATOM 0 HG23 ILE A 10 8.272 -13.662 -5.620 1.00 25.00 H new ATOM 0 HD11 ILE A 10 5.370 -15.971 -7.822 1.00 25.00 H new ATOM 0 HD12 ILE A 10 6.033 -14.779 -8.966 1.00 25.00 H new ATOM 0 HD13 ILE A 10 7.110 -15.597 -7.809 1.00 25.00 H new ATOM 141 N CYS A 11 7.938 -10.401 -4.882 1.00 25.00 N ATOM 142 CA CYS A 11 9.044 -9.499 -4.674 1.00 25.00 C ATOM 143 C CYS A 11 10.297 -10.109 -5.343 1.00 25.00 C ATOM 144 O CYS A 11 10.601 -11.312 -5.136 1.00 25.00 O ATOM 145 CB CYS A 11 9.302 -9.300 -3.183 1.00 25.00 C ATOM 146 SG CYS A 11 8.003 -8.323 -2.339 1.00 25.00 S ATOM 0 H CYS A 11 7.572 -10.826 -4.030 1.00 25.00 H new ATOM 0 HA CYS A 11 8.812 -8.528 -5.111 1.00 25.00 H new ATOM 0 HB2 CYS A 11 9.381 -10.275 -2.703 1.00 25.00 H new ATOM 0 HB3 CYS A 11 10.263 -8.802 -3.052 1.00 25.00 H new ATOM 151 N SER A 12 10.953 -9.318 -6.171 1.00 25.00 N ATOM 152 CA SER A 12 12.069 -9.807 -6.937 1.00 25.00 C ATOM 153 C SER A 12 13.220 -8.947 -6.562 1.00 25.00 C ATOM 154 O SER A 12 13.076 -7.736 -6.397 1.00 25.00 O ATOM 155 CB SER A 12 11.713 -9.766 -8.385 1.00 25.00 C ATOM 156 OG SER A 12 10.528 -10.497 -8.590 1.00 25.00 O ATOM 0 H SER A 12 10.728 -8.335 -6.326 1.00 25.00 H new ATOM 0 HA SER A 12 12.331 -10.845 -6.733 1.00 25.00 H new ATOM 0 HB2 SER A 12 11.579 -8.734 -8.710 1.00 25.00 H new ATOM 0 HB3 SER A 12 12.522 -10.186 -8.983 1.00 25.00 H new ATOM 0 HG SER A 12 10.288 -10.472 -9.540 1.00 25.00 H new ATOM 162 N LEU A 13 14.397 -9.580 -6.521 1.00 25.00 N ATOM 163 CA LEU A 13 15.609 -8.919 -6.105 1.00 25.00 C ATOM 164 C LEU A 13 15.869 -7.686 -6.947 1.00 25.00 C ATOM 165 O LEU A 13 16.275 -6.653 -6.407 1.00 25.00 O ATOM 166 CB LEU A 13 16.790 -9.894 -6.167 1.00 25.00 C ATOM 167 CG LEU A 13 18.013 -9.390 -5.370 1.00 25.00 C ATOM 168 CD1 LEU A 13 17.771 -9.522 -3.854 1.00 25.00 C ATOM 169 CD2 LEU A 13 19.269 -10.150 -5.751 1.00 25.00 C ATOM 0 H LEU A 13 14.522 -10.560 -6.776 1.00 25.00 H new ATOM 0 HA LEU A 13 15.491 -8.591 -5.072 1.00 25.00 H new ATOM 0 HB2 LEU A 13 16.479 -10.862 -5.775 1.00 25.00 H new ATOM 0 HB3 LEU A 13 17.076 -10.048 -7.207 1.00 25.00 H new ATOM 0 HG LEU A 13 18.152 -8.338 -5.619 1.00 25.00 H new ATOM 0 HD11 LEU A 13 18.646 -9.161 -3.313 1.00 25.00 H new ATOM 0 HD12 LEU A 13 16.900 -8.930 -3.572 1.00 25.00 H new ATOM 0 HD13 LEU A 13 17.596 -10.568 -3.603 1.00 25.00 H new ATOM 0 HD21 LEU A 13 20.112 -9.772 -5.173 1.00 25.00 H new ATOM 0 HD22 LEU A 13 19.131 -11.210 -5.540 1.00 25.00 H new ATOM 0 HD23 LEU A 13 19.468 -10.014 -6.814 1.00 25.00 H new ATOM 181 N TYR A 14 15.550 -7.774 -8.262 1.00 25.00 N ATOM 182 CA TYR A 14 15.747 -6.665 -9.197 1.00 25.00 C ATOM 183 C TYR A 14 15.165 -5.362 -8.647 1.00 25.00 C ATOM 184 O TYR A 14 15.839 -4.338 -8.728 1.00 25.00 O ATOM 185 CB TYR A 14 15.090 -7.007 -10.578 1.00 25.00 C ATOM 186 CG TYR A 14 15.323 -6.006 -11.677 1.00 25.00 C ATOM 187 CD1 TYR A 14 14.421 -4.924 -11.881 1.00 25.00 C ATOM 188 CD2 TYR A 14 16.432 -6.109 -12.551 1.00 25.00 C ATOM 189 CE1 TYR A 14 14.634 -4.003 -12.936 1.00 25.00 C ATOM 190 CE2 TYR A 14 16.626 -5.156 -13.645 1.00 25.00 C ATOM 191 CZ TYR A 14 15.723 -4.114 -13.813 1.00 25.00 C ATOM 192 OH TYR A 14 15.797 -3.175 -14.760 1.00 25.00 O ATOM 0 H TYR A 14 15.154 -8.611 -8.690 1.00 25.00 H new ATOM 0 HA TYR A 14 16.819 -6.523 -9.331 1.00 25.00 H new ATOM 0 HB2 TYR A 14 15.465 -7.976 -10.908 1.00 25.00 H new ATOM 0 HB3 TYR A 14 14.015 -7.115 -10.432 1.00 25.00 H new ATOM 0 HD1 TYR A 14 13.569 -4.805 -11.228 1.00 25.00 H new ATOM 0 HD2 TYR A 14 17.148 -6.905 -12.408 1.00 25.00 H new ATOM 0 HE1 TYR A 14 13.936 -3.190 -13.069 1.00 25.00 H new ATOM 0 HE2 TYR A 14 17.465 -5.262 -14.317 1.00 25.00 H new ATOM 0 HH TYR A 14 16.586 -3.335 -15.319 1.00 25.00 H new ATOM 202 N GLN A 15 13.957 -5.389 -8.149 1.00 25.00 N ATOM 203 CA GLN A 15 13.316 -4.197 -7.673 1.00 25.00 C ATOM 204 C GLN A 15 13.514 -3.983 -6.163 1.00 25.00 C ATOM 205 O GLN A 15 13.571 -2.859 -5.716 1.00 25.00 O ATOM 206 CB GLN A 15 11.817 -4.305 -7.967 1.00 25.00 C ATOM 207 CG GLN A 15 11.329 -3.014 -8.638 1.00 25.00 C ATOM 208 CD GLN A 15 11.811 -2.848 -10.068 1.00 25.00 C ATOM 209 OE1 GLN A 15 12.851 -2.302 -10.334 1.00 25.00 O ATOM 210 NE2 GLN A 15 11.044 -3.385 -11.024 1.00 25.00 N ATOM 0 H GLN A 15 13.394 -6.235 -8.063 1.00 25.00 H new ATOM 0 HA GLN A 15 13.766 -3.346 -8.184 1.00 25.00 H new ATOM 0 HB2 GLN A 15 11.624 -5.159 -8.616 1.00 25.00 H new ATOM 0 HB3 GLN A 15 11.266 -4.477 -7.042 1.00 25.00 H new ATOM 0 HG2 GLN A 15 10.239 -2.999 -8.628 1.00 25.00 H new ATOM 0 HG3 GLN A 15 11.665 -2.160 -8.050 1.00 25.00 H new ATOM 0 HE21 GLN A 15 10.167 -3.843 -10.777 1.00 25.00 H new ATOM 0 HE22 GLN A 15 11.337 -3.336 -12.000 1.00 25.00 H new ATOM 219 N LEU A 16 13.661 -5.075 -5.397 1.00 25.00 N ATOM 220 CA LEU A 16 13.919 -5.000 -3.946 1.00 25.00 C ATOM 221 C LEU A 16 15.208 -4.282 -3.602 1.00 25.00 C ATOM 222 O LEU A 16 15.280 -3.509 -2.695 1.00 25.00 O ATOM 223 CB LEU A 16 13.981 -6.425 -3.438 1.00 25.00 C ATOM 224 CG LEU A 16 14.030 -6.656 -1.934 1.00 25.00 C ATOM 225 CD1 LEU A 16 12.857 -7.537 -1.547 1.00 25.00 C ATOM 226 CD2 LEU A 16 15.317 -7.320 -1.470 1.00 25.00 C ATOM 0 H LEU A 16 13.606 -6.027 -5.759 1.00 25.00 H new ATOM 0 HA LEU A 16 13.121 -4.423 -3.478 1.00 25.00 H new ATOM 0 HB2 LEU A 16 13.111 -6.954 -3.827 1.00 25.00 H new ATOM 0 HB3 LEU A 16 14.862 -6.895 -3.875 1.00 25.00 H new ATOM 0 HG LEU A 16 13.984 -5.680 -1.452 1.00 25.00 H new ATOM 0 HD11 LEU A 16 12.874 -7.714 -0.472 1.00 25.00 H new ATOM 0 HD12 LEU A 16 11.925 -7.041 -1.818 1.00 25.00 H new ATOM 0 HD13 LEU A 16 12.928 -8.489 -2.073 1.00 25.00 H new ATOM 0 HD21 LEU A 16 15.287 -7.456 -0.389 1.00 25.00 H new ATOM 0 HD22 LEU A 16 15.421 -8.291 -1.955 1.00 25.00 H new ATOM 0 HD23 LEU A 16 16.167 -6.690 -1.733 1.00 25.00 H new ATOM 238 N GLU A 17 16.242 -4.498 -4.396 1.00 25.00 N ATOM 239 CA GLU A 17 17.507 -3.793 -4.192 1.00 25.00 C ATOM 240 C GLU A 17 17.330 -2.323 -4.486 1.00 25.00 C ATOM 241 O GLU A 17 18.083 -1.519 -4.040 1.00 25.00 O ATOM 242 CB GLU A 17 18.607 -4.362 -5.051 1.00 25.00 C ATOM 243 CG GLU A 17 18.987 -5.749 -4.670 1.00 25.00 C ATOM 244 CD GLU A 17 20.351 -5.803 -3.969 1.00 25.00 C ATOM 245 OE1 GLU A 17 21.286 -6.402 -4.400 1.00 25.00 O ATOM 246 OE2 GLU A 17 20.409 -5.122 -2.888 1.00 25.00 O ATOM 0 H GLU A 17 16.237 -5.148 -5.182 1.00 25.00 H new ATOM 0 HA GLU A 17 17.798 -3.925 -3.150 1.00 25.00 H new ATOM 0 HB2 GLU A 17 18.288 -4.352 -6.093 1.00 25.00 H new ATOM 0 HB3 GLU A 17 19.484 -3.719 -4.981 1.00 25.00 H new ATOM 0 HG2 GLU A 17 18.225 -6.165 -4.011 1.00 25.00 H new ATOM 0 HG3 GLU A 17 19.013 -6.375 -5.562 1.00 25.00 H new ATOM 254 N ASN A 18 16.317 -1.931 -5.278 1.00 25.00 N ATOM 255 CA ASN A 18 16.176 -0.525 -5.559 1.00 25.00 C ATOM 256 C ASN A 18 15.767 0.251 -4.296 1.00 25.00 C ATOM 257 O ASN A 18 15.972 1.460 -4.210 1.00 25.00 O ATOM 258 CB ASN A 18 15.130 -0.319 -6.639 1.00 25.00 C ATOM 259 CG ASN A 18 15.231 0.992 -7.285 1.00 25.00 C ATOM 260 OD1 ASN A 18 14.697 1.938 -6.828 1.00 25.00 O ATOM 261 ND2 ASN A 18 15.886 1.040 -8.421 1.00 25.00 N ATOM 0 H ASN A 18 15.625 -2.545 -5.708 1.00 25.00 H new ATOM 0 HA ASN A 18 17.140 -0.148 -5.901 1.00 25.00 H new ATOM 0 HB2 ASN A 18 15.234 -1.099 -7.393 1.00 25.00 H new ATOM 0 HB3 ASN A 18 14.137 -0.428 -6.202 1.00 25.00 H new ATOM 0 HD21 ASN A 18 15.945 1.917 -8.939 1.00 25.00 H new ATOM 0 HD22 ASN A 18 16.336 0.201 -8.786 1.00 25.00 H new ATOM 268 N TYR A 19 15.249 -0.469 -3.301 1.00 25.00 N ATOM 269 CA TYR A 19 14.891 0.170 -2.037 1.00 25.00 C ATOM 270 C TYR A 19 16.125 0.437 -1.186 1.00 25.00 C ATOM 271 O TYR A 19 16.010 0.926 -0.060 1.00 25.00 O ATOM 272 CB TYR A 19 13.907 -0.657 -1.267 1.00 25.00 C ATOM 273 CG TYR A 19 12.539 -0.724 -1.887 1.00 25.00 C ATOM 274 CD1 TYR A 19 11.595 0.267 -1.623 1.00 25.00 C ATOM 275 CD2 TYR A 19 12.223 -1.763 -2.758 1.00 25.00 C ATOM 276 CE1 TYR A 19 10.269 0.180 -2.155 1.00 25.00 C ATOM 277 CE2 TYR A 19 10.925 -1.841 -3.312 1.00 25.00 C ATOM 278 CZ TYR A 19 9.938 -0.871 -3.026 1.00 25.00 C ATOM 279 OH TYR A 19 8.704 -0.972 -3.559 1.00 25.00 O ATOM 0 H TYR A 19 15.071 -1.473 -3.343 1.00 25.00 H new ATOM 0 HA TYR A 19 14.424 1.124 -2.280 1.00 25.00 H new ATOM 0 HB2 TYR A 19 14.299 -1.669 -1.168 1.00 25.00 H new ATOM 0 HB3 TYR A 19 13.817 -0.250 -0.260 1.00 25.00 H new ATOM 0 HD1 TYR A 19 11.868 1.112 -1.009 1.00 25.00 H new ATOM 0 HD2 TYR A 19 12.966 -2.506 -3.009 1.00 25.00 H new ATOM 0 HE1 TYR A 19 9.527 0.918 -1.888 1.00 25.00 H new ATOM 0 HE2 TYR A 19 10.682 -2.662 -3.970 1.00 25.00 H new ATOM 0 HH TYR A 19 8.652 -1.779 -4.112 1.00 25.00 H new ATOM 289 N CYS A 20 17.312 0.052 -1.682 1.00 25.00 N ATOM 290 CA CYS A 20 18.547 0.295 -0.925 1.00 25.00 C ATOM 291 C CYS A 20 18.978 1.751 -1.054 1.00 25.00 C ATOM 292 O CYS A 20 19.119 2.276 -2.141 1.00 25.00 O ATOM 293 CB CYS A 20 19.670 -0.606 -1.413 1.00 25.00 C ATOM 294 SG CYS A 20 21.006 -0.624 -0.206 1.00 25.00 S ATOM 0 H CYS A 20 17.441 -0.416 -2.579 1.00 25.00 H new ATOM 0 HA CYS A 20 18.342 0.071 0.122 1.00 25.00 H new ATOM 0 HB2 CYS A 20 19.295 -1.618 -1.569 1.00 25.00 H new ATOM 0 HB3 CYS A 20 20.041 -0.252 -2.375 1.00 25.00 H new ATOM 299 N ASN A 21 19.239 2.428 0.077 1.00 25.00 N ATOM 300 CA ASN A 21 19.782 3.801 0.126 1.00 25.00 C ATOM 301 C ASN A 21 20.644 4.041 1.395 1.00 25.00 C ATOM 302 O ASN A 21 21.853 4.072 1.413 1.00 25.00 O ATOM 303 CB ASN A 21 18.670 4.859 -0.032 1.00 25.00 C ATOM 304 CG ASN A 21 19.338 6.204 -0.065 1.00 25.00 C ATOM 305 OD1 ASN A 21 20.353 6.445 -0.659 1.00 25.00 O ATOM 306 ND2 ASN A 21 18.761 7.164 0.651 1.00 25.00 N ATOM 307 OXT ASN A 21 19.987 4.174 2.474 1.00 25.00 O ATOM 0 H ASN A 21 19.076 2.031 1.002 1.00 25.00 H new ATOM 0 HA ASN A 21 20.450 3.913 -0.728 1.00 25.00 H new ATOM 0 HB2 ASN A 21 18.104 4.688 -0.948 1.00 25.00 H new ATOM 0 HB3 ASN A 21 17.963 4.801 0.796 1.00 25.00 H new ATOM 0 HD21 ASN A 21 19.181 8.093 0.691 1.00 25.00 H new ATOM 0 HD22 ASN A 21 17.898 6.972 1.160 1.00 25.00 H new ATOM 316 N PHE B 31 19.901 -15.693 -4.567 1.00 25.00 N ATOM 317 CA PHE B 31 18.479 -15.397 -4.213 1.00 25.00 C ATOM 318 C PHE B 31 17.462 -16.137 -5.060 1.00 25.00 C ATOM 319 O PHE B 31 17.766 -16.578 -6.146 1.00 25.00 O ATOM 320 CB PHE B 31 18.269 -13.890 -4.394 1.00 25.00 C ATOM 321 CG PHE B 31 17.027 -13.317 -3.804 1.00 25.00 C ATOM 322 CD1 PHE B 31 17.028 -12.949 -2.459 1.00 25.00 C ATOM 323 CD2 PHE B 31 15.865 -13.137 -4.581 1.00 25.00 C ATOM 324 CE1 PHE B 31 15.852 -12.428 -1.915 1.00 25.00 C ATOM 325 CE2 PHE B 31 14.702 -12.608 -4.017 1.00 25.00 C ATOM 326 CZ PHE B 31 14.668 -12.231 -2.683 1.00 25.00 C ATOM 0 HA PHE B 31 18.318 -15.731 -3.188 1.00 25.00 H new ATOM 0 HB2 PHE B 31 19.124 -13.372 -3.960 1.00 25.00 H new ATOM 0 HB3 PHE B 31 18.272 -13.671 -5.462 1.00 25.00 H new ATOM 0 HD1 PHE B 31 17.915 -13.064 -1.854 1.00 25.00 H new ATOM 0 HD2 PHE B 31 15.874 -13.412 -5.625 1.00 25.00 H new ATOM 0 HE1 PHE B 31 15.839 -12.163 -0.868 1.00 25.00 H new ATOM 0 HE2 PHE B 31 13.819 -12.491 -4.627 1.00 25.00 H new ATOM 0 HZ PHE B 31 13.779 -11.805 -2.243 1.00 25.00 H new ATOM 337 N VAL B 32 16.207 -16.290 -4.547 1.00 25.00 N ATOM 338 CA VAL B 32 15.100 -16.851 -5.332 1.00 25.00 C ATOM 339 C VAL B 32 13.952 -15.865 -5.193 1.00 25.00 C ATOM 340 O VAL B 32 13.645 -15.403 -4.133 1.00 25.00 O ATOM 341 CB VAL B 32 14.713 -18.373 -4.884 1.00 25.00 C ATOM 342 CG1 VAL B 32 14.446 -18.496 -3.375 1.00 25.00 C ATOM 343 CG2 VAL B 32 13.524 -18.979 -5.724 1.00 25.00 C ATOM 0 H VAL B 32 15.951 -16.029 -3.595 1.00 25.00 H new ATOM 0 HA VAL B 32 15.378 -16.966 -6.380 1.00 25.00 H new ATOM 0 HB VAL B 32 15.596 -18.971 -5.107 1.00 25.00 H new ATOM 0 HG11 VAL B 32 14.193 -19.528 -3.133 1.00 25.00 H new ATOM 0 HG12 VAL B 32 15.338 -18.202 -2.822 1.00 25.00 H new ATOM 0 HG13 VAL B 32 13.617 -17.845 -3.098 1.00 25.00 H new ATOM 0 HG21 VAL B 32 13.314 -19.992 -5.379 1.00 25.00 H new ATOM 0 HG22 VAL B 32 12.636 -18.360 -5.596 1.00 25.00 H new ATOM 0 HG23 VAL B 32 13.799 -19.004 -6.778 1.00 25.00 H new ATOM 353 N ASN B 33 13.338 -15.549 -6.331 1.00 25.00 N ATOM 354 CA ASN B 33 12.186 -14.668 -6.335 1.00 25.00 C ATOM 355 C ASN B 33 11.030 -15.507 -5.858 1.00 25.00 C ATOM 356 O ASN B 33 10.499 -16.321 -6.611 1.00 25.00 O ATOM 357 CB ASN B 33 11.962 -14.138 -7.737 1.00 25.00 C ATOM 358 CG ASN B 33 13.057 -13.239 -8.171 1.00 25.00 C ATOM 359 OD1 ASN B 33 13.755 -12.627 -7.330 1.00 25.00 O ATOM 360 ND2 ASN B 33 13.276 -13.139 -9.465 1.00 25.00 N ATOM 0 H ASN B 33 13.620 -15.889 -7.251 1.00 25.00 H new ATOM 0 HA ASN B 33 12.315 -13.799 -5.689 1.00 25.00 H new ATOM 0 HB2 ASN B 33 11.882 -14.974 -8.432 1.00 25.00 H new ATOM 0 HB3 ASN B 33 11.015 -13.600 -7.774 1.00 25.00 H new ATOM 0 HD21 ASN B 33 14.033 -12.549 -9.810 1.00 25.00 H new ATOM 0 HD22 ASN B 33 12.688 -13.651 -10.123 1.00 25.00 H new ATOM 367 N GLN B 34 10.681 -15.313 -4.588 1.00 25.00 N ATOM 368 CA GLN B 34 9.627 -16.066 -3.950 1.00 25.00 C ATOM 369 C GLN B 34 8.683 -15.063 -3.293 1.00 25.00 C ATOM 370 O GLN B 34 9.025 -13.929 -3.070 1.00 25.00 O ATOM 371 CB GLN B 34 10.249 -17.094 -2.976 1.00 25.00 C ATOM 372 CG GLN B 34 9.465 -17.631 -1.753 1.00 25.00 C ATOM 373 CD GLN B 34 8.324 -18.602 -2.085 1.00 25.00 C ATOM 374 OE1 GLN B 34 7.605 -18.460 -3.132 1.00 25.00 O ATOM 375 NE2 GLN B 34 8.018 -19.466 -1.151 1.00 25.00 N ATOM 0 H GLN B 34 11.127 -14.626 -3.980 1.00 25.00 H new ATOM 0 HA GLN B 34 9.040 -16.653 -4.656 1.00 25.00 H new ATOM 0 HB2 GLN B 34 10.537 -17.960 -3.572 1.00 25.00 H new ATOM 0 HB3 GLN B 34 11.168 -16.651 -2.593 1.00 25.00 H new ATOM 0 HG2 GLN B 34 10.165 -18.132 -1.084 1.00 25.00 H new ATOM 0 HG3 GLN B 34 9.052 -16.784 -1.205 1.00 25.00 H new ATOM 0 HE21 GLN B 34 8.611 -19.557 -0.326 1.00 25.00 H new ATOM 0 HE22 GLN B 34 7.186 -20.048 -1.248 1.00 25.00 H new ATOM 384 N HIS B 35 7.461 -15.484 -2.991 1.00 25.00 N ATOM 385 CA HIS B 35 6.509 -14.620 -2.269 1.00 25.00 C ATOM 386 C HIS B 35 7.057 -14.243 -0.882 1.00 25.00 C ATOM 387 O HIS B 35 7.433 -15.142 -0.102 1.00 25.00 O ATOM 388 CB HIS B 35 5.198 -15.410 -2.042 1.00 25.00 C ATOM 389 CG HIS B 35 4.522 -15.785 -3.284 1.00 25.00 C ATOM 390 ND1 HIS B 35 3.695 -14.921 -4.019 1.00 25.00 N ATOM 391 CD2 HIS B 35 4.497 -16.934 -3.973 1.00 25.00 C ATOM 392 CE1 HIS B 35 3.254 -15.566 -5.096 1.00 25.00 C ATOM 393 NE2 HIS B 35 3.711 -16.778 -5.071 1.00 25.00 N ATOM 0 H HIS B 35 7.099 -16.408 -3.228 1.00 25.00 H new ATOM 0 HA HIS B 35 6.345 -13.719 -2.860 1.00 25.00 H new ATOM 0 HB2 HIS B 35 5.420 -16.312 -1.472 1.00 25.00 H new ATOM 0 HB3 HIS B 35 4.521 -14.808 -1.436 1.00 25.00 H new ATOM 0 HD2 HIS B 35 5.018 -17.840 -3.700 1.00 25.00 H new ATOM 0 HE1 HIS B 35 2.620 -15.148 -5.864 1.00 25.00 H new ATOM 0 HE2 HIS B 35 3.513 -17.500 -5.764 1.00 25.00 H new ATOM 402 N LEU B 36 7.064 -12.956 -0.589 1.00 25.00 N ATOM 403 CA LEU B 36 7.580 -12.391 0.668 1.00 25.00 C ATOM 404 C LEU B 36 6.640 -11.319 1.185 1.00 25.00 C ATOM 405 O LEU B 36 6.259 -10.464 0.420 1.00 25.00 O ATOM 406 CB LEU B 36 8.905 -11.727 0.379 1.00 25.00 C ATOM 407 CG LEU B 36 10.104 -12.666 0.389 1.00 25.00 C ATOM 408 CD1 LEU B 36 11.360 -11.977 -0.233 1.00 25.00 C ATOM 409 CD2 LEU B 36 10.445 -13.134 1.820 1.00 25.00 C ATOM 0 H LEU B 36 6.704 -12.247 -1.228 1.00 25.00 H new ATOM 0 HA LEU B 36 7.677 -13.188 1.405 1.00 25.00 H new ATOM 0 HB2 LEU B 36 8.848 -11.243 -0.596 1.00 25.00 H new ATOM 0 HB3 LEU B 36 9.070 -10.941 1.116 1.00 25.00 H new ATOM 0 HG LEU B 36 9.831 -13.534 -0.211 1.00 25.00 H new ATOM 0 HD11 LEU B 36 12.202 -12.669 -0.213 1.00 25.00 H new ATOM 0 HD12 LEU B 36 11.147 -11.694 -1.264 1.00 25.00 H new ATOM 0 HD13 LEU B 36 11.609 -11.086 0.344 1.00 25.00 H new ATOM 0 HD21 LEU B 36 11.305 -13.802 1.789 1.00 25.00 H new ATOM 0 HD22 LEU B 36 10.680 -12.269 2.440 1.00 25.00 H new ATOM 0 HD23 LEU B 36 9.591 -13.662 2.243 1.00 25.00 H new ATOM 421 N CYS B 37 6.217 -11.397 2.420 1.00 25.00 N ATOM 422 CA CYS B 37 5.257 -10.433 2.934 1.00 25.00 C ATOM 423 C CYS B 37 5.431 -10.284 4.451 1.00 25.00 C ATOM 424 O CYS B 37 5.997 -11.177 5.072 1.00 25.00 O ATOM 425 CB CYS B 37 3.846 -10.930 2.661 1.00 25.00 C ATOM 426 SG CYS B 37 2.644 -9.607 2.257 1.00 25.00 S ATOM 0 H CYS B 37 6.514 -12.108 3.089 1.00 25.00 H new ATOM 0 HA CYS B 37 5.423 -9.474 2.444 1.00 25.00 H new ATOM 0 HB2 CYS B 37 3.877 -11.641 1.835 1.00 25.00 H new ATOM 0 HB3 CYS B 37 3.489 -11.474 3.536 1.00 25.00 H new ATOM 431 N GLY B 38 4.889 -9.251 5.093 1.00 25.00 N ATOM 432 CA GLY B 38 4.892 -9.175 6.553 1.00 25.00 C ATOM 433 C GLY B 38 6.303 -9.026 7.119 1.00 25.00 C ATOM 434 O GLY B 38 7.155 -8.415 6.497 1.00 25.00 O ATOM 0 H GLY B 38 4.444 -8.459 4.629 1.00 25.00 H new ATOM 0 HA2 GLY B 38 4.283 -8.330 6.873 1.00 25.00 H new ATOM 0 HA3 GLY B 38 4.431 -10.073 6.963 1.00 25.00 H new ATOM 438 N SER B 39 6.551 -9.618 8.284 1.00 25.00 N ATOM 439 CA SER B 39 7.841 -9.561 8.907 1.00 25.00 C ATOM 440 C SER B 39 8.950 -10.104 8.065 1.00 25.00 C ATOM 441 O SER B 39 10.032 -9.534 8.041 1.00 25.00 O ATOM 442 CB SER B 39 7.722 -10.349 10.189 1.00 25.00 C ATOM 443 OG SER B 39 6.462 -10.069 10.801 1.00 25.00 O ATOM 0 H SER B 39 5.855 -10.146 8.810 1.00 25.00 H new ATOM 0 HA SER B 39 8.108 -8.518 9.075 1.00 25.00 H new ATOM 0 HB2 SER B 39 7.810 -11.416 9.983 1.00 25.00 H new ATOM 0 HB3 SER B 39 8.534 -10.087 10.867 1.00 25.00 H new ATOM 0 HG SER B 39 6.381 -10.581 11.633 1.00 25.00 H new ATOM 449 N HIS B 40 8.676 -11.158 7.286 1.00 25.00 N ATOM 450 CA HIS B 40 9.711 -11.753 6.467 1.00 25.00 C ATOM 451 C HIS B 40 10.296 -10.794 5.460 1.00 25.00 C ATOM 452 O HIS B 40 11.493 -10.795 5.241 1.00 25.00 O ATOM 453 CB HIS B 40 9.134 -12.974 5.710 1.00 25.00 C ATOM 454 CG HIS B 40 9.429 -14.290 6.372 1.00 25.00 C ATOM 455 ND1 HIS B 40 8.738 -15.474 6.104 1.00 25.00 N ATOM 456 CD2 HIS B 40 10.363 -14.637 7.316 1.00 25.00 C ATOM 457 CE1 HIS B 40 9.242 -16.455 6.853 1.00 25.00 C ATOM 458 NE2 HIS B 40 10.211 -15.979 7.584 1.00 25.00 N ATOM 0 H HIS B 40 7.760 -11.602 7.213 1.00 25.00 H new ATOM 0 HA HIS B 40 10.513 -12.049 7.144 1.00 25.00 H new ATOM 0 HB2 HIS B 40 8.054 -12.857 5.619 1.00 25.00 H new ATOM 0 HB3 HIS B 40 9.539 -12.988 4.698 1.00 25.00 H new ATOM 0 HD2 HIS B 40 11.088 -13.976 7.768 1.00 25.00 H new ATOM 0 HE1 HIS B 40 8.902 -17.480 6.854 1.00 25.00 H new ATOM 0 HE2 HIS B 40 10.768 -16.516 8.249 1.00 25.00 H new ATOM 467 N LEU B 41 9.423 -9.989 4.868 1.00 25.00 N ATOM 468 CA LEU B 41 9.827 -9.061 3.793 1.00 25.00 C ATOM 469 C LEU B 41 10.697 -7.944 4.261 1.00 25.00 C ATOM 470 O LEU B 41 11.776 -7.668 3.737 1.00 25.00 O ATOM 471 CB LEU B 41 8.570 -8.438 3.187 1.00 25.00 C ATOM 472 CG LEU B 41 8.806 -7.315 2.129 1.00 25.00 C ATOM 473 CD1 LEU B 41 9.667 -7.882 0.997 1.00 25.00 C ATOM 474 CD2 LEU B 41 7.464 -6.829 1.550 1.00 25.00 C ATOM 0 H LEU B 41 8.432 -9.952 5.105 1.00 25.00 H new ATOM 0 HA LEU B 41 10.398 -9.649 3.074 1.00 25.00 H new ATOM 0 HB2 LEU B 41 7.983 -9.230 2.722 1.00 25.00 H new ATOM 0 HB3 LEU B 41 7.966 -8.027 3.996 1.00 25.00 H new ATOM 0 HG LEU B 41 9.307 -6.472 2.605 1.00 25.00 H new ATOM 0 HD11 LEU B 41 9.841 -7.108 0.249 1.00 25.00 H new ATOM 0 HD12 LEU B 41 10.622 -8.218 1.400 1.00 25.00 H new ATOM 0 HD13 LEU B 41 9.152 -8.724 0.535 1.00 25.00 H new ATOM 0 HD21 LEU B 41 7.647 -6.046 0.814 1.00 25.00 H new ATOM 0 HD22 LEU B 41 6.951 -7.663 1.072 1.00 25.00 H new ATOM 0 HD23 LEU B 41 6.843 -6.433 2.354 1.00 25.00 H new ATOM 486 N VAL B 42 10.267 -7.333 5.363 1.00 25.00 N ATOM 487 CA VAL B 42 11.009 -6.189 5.874 1.00 25.00 C ATOM 488 C VAL B 42 12.335 -6.654 6.435 1.00 25.00 C ATOM 489 O VAL B 42 13.351 -5.988 6.254 1.00 25.00 O ATOM 490 CB VAL B 42 10.113 -5.352 6.906 1.00 25.00 C ATOM 491 CG1 VAL B 42 9.825 -6.191 8.230 1.00 25.00 C ATOM 492 CG2 VAL B 42 10.803 -4.066 7.246 1.00 25.00 C ATOM 0 H VAL B 42 9.441 -7.599 5.900 1.00 25.00 H new ATOM 0 HA VAL B 42 11.243 -5.495 5.067 1.00 25.00 H new ATOM 0 HB VAL B 42 9.155 -5.134 6.434 1.00 25.00 H new ATOM 0 HG11 VAL B 42 9.215 -5.598 8.911 1.00 25.00 H new ATOM 0 HG12 VAL B 42 9.294 -7.107 7.972 1.00 25.00 H new ATOM 0 HG13 VAL B 42 10.769 -6.443 8.714 1.00 25.00 H new ATOM 0 HG21 VAL B 42 10.191 -3.499 7.948 1.00 25.00 H new ATOM 0 HG22 VAL B 42 11.771 -4.281 7.700 1.00 25.00 H new ATOM 0 HG23 VAL B 42 10.950 -3.481 6.338 1.00 25.00 H new ATOM 502 N GLU B 43 12.360 -7.839 7.013 1.00 25.00 N ATOM 503 CA GLU B 43 13.599 -8.334 7.567 1.00 25.00 C ATOM 504 C GLU B 43 14.592 -8.693 6.465 1.00 25.00 C ATOM 505 O GLU B 43 15.771 -8.464 6.559 1.00 25.00 O ATOM 506 CB GLU B 43 13.244 -9.526 8.426 1.00 25.00 C ATOM 507 CG GLU B 43 14.433 -10.032 9.202 1.00 25.00 C ATOM 508 CD GLU B 43 14.200 -11.400 9.764 1.00 25.00 C ATOM 509 OE1 GLU B 43 13.114 -11.836 10.082 1.00 25.00 O ATOM 510 OE2 GLU B 43 15.278 -12.076 9.906 1.00 25.00 O ATOM 0 H GLU B 43 11.558 -8.461 7.109 1.00 25.00 H new ATOM 0 HA GLU B 43 14.094 -7.571 8.168 1.00 25.00 H new ATOM 0 HB2 GLU B 43 12.449 -9.251 9.119 1.00 25.00 H new ATOM 0 HB3 GLU B 43 12.855 -10.325 7.795 1.00 25.00 H new ATOM 0 HG2 GLU B 43 15.307 -10.052 8.552 1.00 25.00 H new ATOM 0 HG3 GLU B 43 14.656 -9.340 10.014 1.00 25.00 H new ATOM 518 N ALA B 44 14.092 -9.307 5.411 1.00 25.00 N ATOM 519 CA ALA B 44 14.991 -9.797 4.367 1.00 25.00 C ATOM 520 C ALA B 44 15.575 -8.590 3.633 1.00 25.00 C ATOM 521 O ALA B 44 16.783 -8.511 3.437 1.00 25.00 O ATOM 522 CB ALA B 44 14.216 -10.728 3.395 1.00 25.00 C ATOM 0 H ALA B 44 13.100 -9.479 5.250 1.00 25.00 H new ATOM 0 HA ALA B 44 15.803 -10.380 4.802 1.00 25.00 H new ATOM 0 HB1 ALA B 44 14.892 -11.089 2.620 1.00 25.00 H new ATOM 0 HB2 ALA B 44 13.812 -11.576 3.948 1.00 25.00 H new ATOM 0 HB3 ALA B 44 13.399 -10.173 2.934 1.00 25.00 H new ATOM 528 N LEU B 45 14.761 -7.598 3.385 1.00 25.00 N ATOM 529 CA LEU B 45 15.217 -6.337 2.821 1.00 25.00 C ATOM 530 C LEU B 45 16.210 -5.622 3.763 1.00 25.00 C ATOM 531 O LEU B 45 17.217 -5.137 3.308 1.00 25.00 O ATOM 532 CB LEU B 45 14.008 -5.448 2.561 1.00 25.00 C ATOM 533 CG LEU B 45 14.147 -4.385 1.478 1.00 25.00 C ATOM 534 CD1 LEU B 45 12.749 -3.678 1.445 1.00 25.00 C ATOM 535 CD2 LEU B 45 15.213 -3.347 1.715 1.00 25.00 C ATOM 0 H LEU B 45 13.758 -7.633 3.566 1.00 25.00 H new ATOM 0 HA LEU B 45 15.741 -6.540 1.887 1.00 25.00 H new ATOM 0 HB2 LEU B 45 13.167 -6.090 2.299 1.00 25.00 H new ATOM 0 HB3 LEU B 45 13.749 -4.948 3.494 1.00 25.00 H new ATOM 0 HG LEU B 45 14.449 -4.870 0.550 1.00 25.00 H new ATOM 0 HD11 LEU B 45 12.756 -2.893 0.689 1.00 25.00 H new ATOM 0 HD12 LEU B 45 11.977 -4.409 1.202 1.00 25.00 H new ATOM 0 HD13 LEU B 45 12.540 -3.240 2.421 1.00 25.00 H new ATOM 0 HD21 LEU B 45 15.225 -2.641 0.884 1.00 25.00 H new ATOM 0 HD22 LEU B 45 15.001 -2.813 2.641 1.00 25.00 H new ATOM 0 HD23 LEU B 45 16.185 -3.834 1.791 1.00 25.00 H new ATOM 547 N TYR B 46 15.965 -5.614 5.074 1.00 25.00 N ATOM 548 CA TYR B 46 16.942 -5.041 5.967 1.00 25.00 C ATOM 549 C TYR B 46 18.285 -5.760 5.921 1.00 25.00 C ATOM 550 O TYR B 46 19.337 -5.119 5.945 1.00 25.00 O ATOM 551 CB TYR B 46 16.482 -5.081 7.413 1.00 25.00 C ATOM 552 CG TYR B 46 17.559 -4.724 8.411 1.00 25.00 C ATOM 553 CD1 TYR B 46 17.821 -3.364 8.725 1.00 25.00 C ATOM 554 CD2 TYR B 46 18.316 -5.712 9.038 1.00 25.00 C ATOM 555 CE1 TYR B 46 18.828 -3.028 9.654 1.00 25.00 C ATOM 556 CE2 TYR B 46 19.340 -5.377 9.961 1.00 25.00 C ATOM 557 CZ TYR B 46 19.573 -4.027 10.293 1.00 25.00 C ATOM 558 OH TYR B 46 20.522 -3.672 11.214 1.00 25.00 O ATOM 0 H TYR B 46 15.126 -5.986 5.519 1.00 25.00 H new ATOM 0 HA TYR B 46 17.056 -4.014 5.619 1.00 25.00 H new ATOM 0 HB2 TYR B 46 15.645 -4.394 7.536 1.00 25.00 H new ATOM 0 HB3 TYR B 46 16.110 -6.081 7.638 1.00 25.00 H new ATOM 0 HD1 TYR B 46 17.246 -2.583 8.250 1.00 25.00 H new ATOM 0 HD2 TYR B 46 18.120 -6.751 8.817 1.00 25.00 H new ATOM 0 HE1 TYR B 46 19.026 -1.990 9.875 1.00 25.00 H new ATOM 0 HE2 TYR B 46 19.940 -6.155 10.409 1.00 25.00 H new ATOM 0 HH TYR B 46 20.951 -4.478 11.569 1.00 25.00 H new ATOM 568 N LEU B 47 18.262 -7.084 5.844 1.00 25.00 N ATOM 569 CA LEU B 47 19.470 -7.886 5.901 1.00 25.00 C ATOM 570 C LEU B 47 20.328 -7.653 4.673 1.00 25.00 C ATOM 571 O LEU B 47 21.552 -7.557 4.779 1.00 25.00 O ATOM 572 CB LEU B 47 19.157 -9.379 6.057 1.00 25.00 C ATOM 573 CG LEU B 47 18.708 -9.811 7.482 1.00 25.00 C ATOM 574 CD1 LEU B 47 17.943 -11.148 7.299 1.00 25.00 C ATOM 575 CD2 LEU B 47 19.819 -9.938 8.491 1.00 25.00 C ATOM 0 H LEU B 47 17.406 -7.628 5.741 1.00 25.00 H new ATOM 0 HA LEU B 47 20.026 -7.570 6.784 1.00 25.00 H new ATOM 0 HB2 LEU B 47 18.373 -9.646 5.349 1.00 25.00 H new ATOM 0 HB3 LEU B 47 20.043 -9.951 5.783 1.00 25.00 H new ATOM 0 HG LEU B 47 18.083 -9.027 7.909 1.00 25.00 H new ATOM 0 HD11 LEU B 47 17.599 -11.506 8.269 1.00 25.00 H new ATOM 0 HD12 LEU B 47 17.085 -10.990 6.646 1.00 25.00 H new ATOM 0 HD13 LEU B 47 18.607 -11.889 6.853 1.00 25.00 H new ATOM 0 HD21 LEU B 47 19.405 -10.243 9.452 1.00 25.00 H new ATOM 0 HD22 LEU B 47 20.536 -10.686 8.151 1.00 25.00 H new ATOM 0 HD23 LEU B 47 20.322 -8.977 8.601 1.00 25.00 H new ATOM 587 N VAL B 48 19.687 -7.605 3.518 1.00 25.00 N ATOM 588 CA VAL B 48 20.430 -7.449 2.269 1.00 25.00 C ATOM 589 C VAL B 48 20.888 -5.992 2.043 1.00 25.00 C ATOM 590 O VAL B 48 21.930 -5.757 1.432 1.00 25.00 O ATOM 591 CB VAL B 48 19.559 -7.966 1.048 1.00 25.00 C ATOM 592 CG1 VAL B 48 18.325 -7.090 0.816 1.00 25.00 C ATOM 593 CG2 VAL B 48 20.393 -8.104 -0.271 1.00 25.00 C ATOM 0 H VAL B 48 18.674 -7.670 3.413 1.00 25.00 H new ATOM 0 HA VAL B 48 21.333 -8.055 2.342 1.00 25.00 H new ATOM 0 HB VAL B 48 19.220 -8.964 1.324 1.00 25.00 H new ATOM 0 HG11 VAL B 48 17.756 -7.479 -0.029 1.00 25.00 H new ATOM 0 HG12 VAL B 48 17.700 -7.098 1.709 1.00 25.00 H new ATOM 0 HG13 VAL B 48 18.639 -6.068 0.603 1.00 25.00 H new ATOM 0 HG21 VAL B 48 19.748 -8.461 -1.074 1.00 25.00 H new ATOM 0 HG22 VAL B 48 20.807 -7.133 -0.543 1.00 25.00 H new ATOM 0 HG23 VAL B 48 21.205 -8.814 -0.115 1.00 25.00 H new ATOM 603 N CYS B 49 20.118 -5.022 2.495 1.00 25.00 N ATOM 604 CA CYS B 49 20.419 -3.599 2.161 1.00 25.00 C ATOM 605 C CYS B 49 19.496 -2.506 2.887 1.00 25.00 C ATOM 606 O CYS B 49 19.104 -1.529 2.278 1.00 25.00 O ATOM 607 CB CYS B 49 20.235 -3.422 0.647 1.00 25.00 C ATOM 608 SG CYS B 49 21.603 -2.565 -0.206 1.00 25.00 S ATOM 0 H CYS B 49 19.295 -5.162 3.081 1.00 25.00 H new ATOM 0 HA CYS B 49 21.435 -3.421 2.512 1.00 25.00 H new ATOM 0 HB2 CYS B 49 20.105 -4.405 0.195 1.00 25.00 H new ATOM 0 HB3 CYS B 49 19.314 -2.867 0.471 1.00 25.00 H new ATOM 613 N GLY B 50 19.166 -2.701 4.151 1.00 25.00 N ATOM 614 CA GLY B 50 18.312 -1.732 4.814 1.00 25.00 C ATOM 615 C GLY B 50 18.961 -0.523 5.461 1.00 25.00 C ATOM 616 O GLY B 50 20.092 -0.139 5.122 1.00 25.00 O ATOM 0 H GLY B 50 19.463 -3.492 4.723 1.00 25.00 H new ATOM 0 HA2 GLY B 50 17.590 -1.370 4.082 1.00 25.00 H new ATOM 0 HA3 GLY B 50 17.748 -2.258 5.584 1.00 25.00 H new ATOM 620 N GLU B 51 18.185 0.116 6.335 1.00 25.00 N ATOM 621 CA GLU B 51 18.549 1.337 7.086 1.00 25.00 C ATOM 622 C GLU B 51 18.300 1.257 8.607 1.00 25.00 C ATOM 623 O GLU B 51 17.762 0.248 9.096 1.00 25.00 O ATOM 624 CB GLU B 51 17.712 2.540 6.548 1.00 25.00 C ATOM 625 CG GLU B 51 18.291 3.050 5.285 1.00 25.00 C ATOM 626 CD GLU B 51 17.901 4.502 5.035 1.00 25.00 C ATOM 627 OE1 GLU B 51 18.512 5.454 5.406 1.00 25.00 O ATOM 628 OE2 GLU B 51 16.835 4.637 4.355 1.00 25.00 O ATOM 0 H GLU B 51 17.244 -0.209 6.555 1.00 25.00 H new ATOM 0 HA GLU B 51 19.622 1.458 6.935 1.00 25.00 H new ATOM 0 HB2 GLU B 51 16.681 2.228 6.382 1.00 25.00 H new ATOM 0 HB3 GLU B 51 17.689 3.336 7.292 1.00 25.00 H new ATOM 0 HG2 GLU B 51 19.377 2.966 5.322 1.00 25.00 H new ATOM 0 HG3 GLU B 51 17.951 2.433 4.453 1.00 25.00 H new ATOM 636 N GLN B 52 18.628 2.318 9.332 1.00 25.00 N ATOM 637 CA GLN B 52 18.471 2.367 10.794 1.00 25.00 C ATOM 638 C GLN B 52 16.999 2.353 11.287 1.00 25.00 C ATOM 639 O GLN B 52 16.736 2.132 12.447 1.00 25.00 O ATOM 640 CB GLN B 52 19.128 3.647 11.325 1.00 25.00 C ATOM 641 CG GLN B 52 20.638 3.842 10.883 1.00 25.00 C ATOM 642 CD GLN B 52 21.648 3.021 11.611 1.00 25.00 C ATOM 643 OE1 GLN B 52 21.379 2.530 12.701 1.00 25.00 O ATOM 644 NE2 GLN B 52 22.831 2.825 11.007 1.00 25.00 N ATOM 0 H GLN B 52 19.011 3.174 8.930 1.00 25.00 H new ATOM 0 HA GLN B 52 18.944 1.460 11.172 1.00 25.00 H new ATOM 0 HB2 GLN B 52 18.549 4.506 10.985 1.00 25.00 H new ATOM 0 HB3 GLN B 52 19.079 3.641 12.414 1.00 25.00 H new ATOM 0 HG2 GLN B 52 20.716 3.617 9.819 1.00 25.00 H new ATOM 0 HG3 GLN B 52 20.898 4.893 11.006 1.00 25.00 H new ATOM 0 HE21 GLN B 52 23.017 3.251 10.099 1.00 25.00 H new ATOM 0 HE22 GLN B 52 23.544 2.250 11.456 1.00 25.00 H new ATOM 653 N GLY B 53 16.056 2.628 10.404 1.00 25.00 N ATOM 654 CA GLY B 53 14.667 2.648 10.764 1.00 25.00 C ATOM 655 C GLY B 53 13.908 1.319 10.630 1.00 25.00 C ATOM 656 O GLY B 53 12.740 1.255 10.814 1.00 25.00 O ATOM 0 H GLY B 53 16.240 2.842 9.424 1.00 25.00 H new ATOM 0 HA2 GLY B 53 14.587 2.985 11.798 1.00 25.00 H new ATOM 0 HA3 GLY B 53 14.165 3.392 10.146 1.00 25.00 H new ATOM 660 N PHE B 54 14.602 0.275 10.195 1.00 25.00 N ATOM 661 CA PHE B 54 13.920 -0.982 9.912 1.00 25.00 C ATOM 662 C PHE B 54 13.492 -1.821 11.121 1.00 25.00 C ATOM 663 O PHE B 54 12.755 -2.780 10.964 1.00 25.00 O ATOM 664 CB PHE B 54 14.776 -1.837 9.017 1.00 25.00 C ATOM 665 CG PHE B 54 14.640 -1.528 7.567 1.00 25.00 C ATOM 666 CD1 PHE B 54 15.067 -0.288 7.081 1.00 25.00 C ATOM 667 CD2 PHE B 54 14.071 -2.470 6.682 1.00 25.00 C ATOM 668 CE1 PHE B 54 14.915 0.004 5.696 1.00 25.00 C ATOM 669 CE2 PHE B 54 13.885 -2.180 5.292 1.00 25.00 C ATOM 670 CZ PHE B 54 14.347 -0.959 4.807 1.00 25.00 C ATOM 0 H PHE B 54 15.609 0.270 10.034 1.00 25.00 H new ATOM 0 HA PHE B 54 12.990 -0.671 9.435 1.00 25.00 H new ATOM 0 HB2 PHE B 54 15.820 -1.715 9.307 1.00 25.00 H new ATOM 0 HB3 PHE B 54 14.520 -2.884 9.180 1.00 25.00 H new ATOM 0 HD1 PHE B 54 15.507 0.439 7.748 1.00 25.00 H new ATOM 0 HD2 PHE B 54 13.768 -3.434 7.063 1.00 25.00 H new ATOM 0 HE1 PHE B 54 15.232 0.963 5.314 1.00 25.00 H new ATOM 0 HE2 PHE B 54 13.400 -2.889 4.638 1.00 25.00 H new ATOM 0 HZ PHE B 54 14.275 -0.739 3.752 1.00 25.00 H new