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 Set 1.1: B 4 GLN : amide:sc= -0.796 K(o=-0.99,f=-2.2) USER MOD Set 1.2: B 5 HIS : no HE2:sc= -0.192 K(o=-0.99,f=-2.2!) USER MOD Set 2.1: A 12 SER OG : rot -72:sc= 1.17 USER MOD Set 2.2: A 15 GLN : amide:sc= 0.421 K(o=2.6,f=0.4!) USER MOD Set 2.3: B 3 ASN : amide:sc= 1 K(o=2.6,f=0.7!) USER MOD Single : A 1 GLY N :NH3+ -179:sc= -0.0309 (180deg=-0.0325) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0749 K(o=-0.075,f=-1.1) USER MOD Single : B 1 PHE N :NH3+ 149:sc= 0.338 (180deg=0.0401) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc=-0.00757 X(o=-0.0076,f=-0.0076) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.042 0.572 -0.275 1.00 25.00 N ATOM 2 CA GLY A 1 3.126 0.566 -1.320 1.00 25.00 C ATOM 3 C GLY A 1 2.505 0.570 -2.723 1.00 25.00 C ATOM 4 O GLY A 1 1.453 1.142 -3.012 1.00 25.00 O ATOM 0 H1 GLY A 1 2.472 0.586 0.672 1.00 25.00 H new ATOM 0 H2 GLY A 1 1.446 1.416 -0.397 1.00 25.00 H new ATOM 0 H3 GLY A 1 1.457 -0.282 -0.376 1.00 25.00 H new ATOM 0 HA2 GLY A 1 3.767 1.439 -1.195 1.00 25.00 H new ATOM 0 HA3 GLY A 1 3.757 -0.314 -1.196 1.00 25.00 H new ATOM 9 N ILE A 2 3.237 -0.181 -3.608 1.00 25.00 N ATOM 10 CA ILE A 2 2.861 -0.366 -5.006 1.00 25.00 C ATOM 11 C ILE A 2 1.404 -0.864 -5.167 1.00 25.00 C ATOM 12 O ILE A 2 0.587 -0.183 -5.779 1.00 25.00 O ATOM 13 CB ILE A 2 3.799 -1.417 -5.734 1.00 25.00 C ATOM 14 CG1 ILE A 2 5.283 -1.009 -5.564 1.00 25.00 C ATOM 15 CG2 ILE A 2 3.385 -1.547 -7.211 1.00 25.00 C ATOM 16 CD1 ILE A 2 6.320 -1.860 -6.343 1.00 25.00 C ATOM 0 H ILE A 2 4.098 -0.664 -3.349 1.00 25.00 H new ATOM 0 HA ILE A 2 2.967 0.619 -5.460 1.00 25.00 H new ATOM 0 HB ILE A 2 3.685 -2.400 -5.278 1.00 25.00 H new ATOM 0 HG12 ILE A 2 5.390 0.030 -5.874 1.00 25.00 H new ATOM 0 HG13 ILE A 2 5.531 -1.053 -4.504 1.00 25.00 H new ATOM 0 HG21 ILE A 2 4.032 -2.270 -7.708 1.00 25.00 H new ATOM 0 HG22 ILE A 2 2.350 -1.885 -7.270 1.00 25.00 H new ATOM 0 HG23 ILE A 2 3.479 -0.578 -7.702 1.00 25.00 H new ATOM 0 HD11 ILE A 2 7.323 -1.481 -6.147 1.00 25.00 H new ATOM 0 HD12 ILE A 2 6.255 -2.899 -6.019 1.00 25.00 H new ATOM 0 HD13 ILE A 2 6.112 -1.799 -7.411 1.00 25.00 H new ATOM 28 N VAL A 3 1.098 -2.044 -4.657 1.00 25.00 N ATOM 29 CA VAL A 3 -0.203 -2.678 -4.873 1.00 25.00 C ATOM 30 C VAL A 3 -1.256 -1.807 -4.219 1.00 25.00 C ATOM 31 O VAL A 3 -2.321 -1.565 -4.777 1.00 25.00 O ATOM 32 CB VAL A 3 -0.222 -4.157 -4.299 1.00 25.00 C ATOM 33 CG1 VAL A 3 -1.570 -4.905 -4.601 1.00 25.00 C ATOM 34 CG2 VAL A 3 0.965 -4.964 -4.856 1.00 25.00 C ATOM 0 H VAL A 3 1.738 -2.593 -4.083 1.00 25.00 H new ATOM 0 HA VAL A 3 -0.409 -2.764 -5.940 1.00 25.00 H new ATOM 0 HB VAL A 3 -0.133 -4.076 -3.216 1.00 25.00 H new ATOM 0 HG11 VAL A 3 -1.528 -5.912 -4.186 1.00 25.00 H new ATOM 0 HG12 VAL A 3 -2.398 -4.360 -4.148 1.00 25.00 H new ATOM 0 HG13 VAL A 3 -1.720 -4.963 -5.679 1.00 25.00 H new ATOM 0 HG21 VAL A 3 0.938 -5.976 -4.453 1.00 25.00 H new ATOM 0 HG22 VAL A 3 0.899 -5.005 -5.943 1.00 25.00 H new ATOM 0 HG23 VAL A 3 1.900 -4.483 -4.567 1.00 25.00 H new ATOM 44 N GLU A 4 -0.935 -1.330 -3.000 1.00 25.00 N ATOM 45 CA GLU A 4 -1.924 -0.607 -2.227 1.00 25.00 C ATOM 46 C GLU A 4 -2.372 0.664 -2.952 1.00 25.00 C ATOM 47 O GLU A 4 -3.551 0.928 -3.096 1.00 25.00 O ATOM 48 CB GLU A 4 -1.364 -0.281 -0.853 1.00 25.00 C ATOM 49 CG GLU A 4 -2.400 0.350 0.106 1.00 25.00 C ATOM 50 CD GLU A 4 -1.866 0.492 1.529 1.00 25.00 C ATOM 51 OE1 GLU A 4 -1.341 -0.399 2.111 1.00 25.00 O ATOM 52 OE2 GLU A 4 -2.007 1.693 2.036 1.00 25.00 O ATOM 0 H GLU A 4 -0.024 -1.435 -2.553 1.00 25.00 H new ATOM 0 HA GLU A 4 -2.803 -1.240 -2.108 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -0.974 -1.194 -0.403 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -0.523 0.403 -0.966 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -2.689 1.331 -0.270 1.00 25.00 H new ATOM 0 HG3 GLU A 4 -3.300 -0.264 0.118 1.00 25.00 H new ATOM 60 N GLN A 5 -1.442 1.489 -3.435 1.00 25.00 N ATOM 61 CA GLN A 5 -1.823 2.745 -4.050 1.00 25.00 C ATOM 62 C GLN A 5 -2.455 2.426 -5.397 1.00 25.00 C ATOM 63 O GLN A 5 -3.463 3.069 -5.731 1.00 25.00 O ATOM 64 CB GLN A 5 -0.618 3.710 -4.216 1.00 25.00 C ATOM 65 CG GLN A 5 -0.192 4.258 -2.841 1.00 25.00 C ATOM 66 CD GLN A 5 0.972 5.202 -2.925 1.00 25.00 C ATOM 67 OE1 GLN A 5 2.042 4.833 -3.317 1.00 25.00 O ATOM 68 NE2 GLN A 5 0.757 6.448 -2.584 1.00 25.00 N ATOM 0 H GLN A 5 -0.438 1.308 -3.410 1.00 25.00 H new ATOM 0 HA GLN A 5 -2.532 3.262 -3.404 1.00 25.00 H new ATOM 0 HB2 GLN A 5 0.216 3.187 -4.683 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -0.889 4.533 -4.877 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -1.037 4.771 -2.382 1.00 25.00 H new ATOM 0 HG3 GLN A 5 0.068 3.425 -2.188 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -0.164 6.735 -2.253 1.00 25.00 H new ATOM 0 HE22 GLN A 5 1.511 7.132 -2.649 1.00 25.00 H new ATOM 77 N CYS A 6 -1.884 1.501 -6.174 1.00 25.00 N ATOM 78 CA CYS A 6 -2.416 1.194 -7.519 1.00 25.00 C ATOM 79 C CYS A 6 -3.837 0.624 -7.455 1.00 25.00 C ATOM 80 O CYS A 6 -4.583 0.702 -8.416 1.00 25.00 O ATOM 81 CB CYS A 6 -1.513 0.193 -8.239 1.00 25.00 C ATOM 82 SG CYS A 6 -1.550 0.156 -10.038 1.00 25.00 S ATOM 0 H CYS A 6 -1.065 0.955 -5.907 1.00 25.00 H new ATOM 0 HA CYS A 6 -2.443 2.134 -8.070 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -0.486 0.389 -7.931 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -1.768 -0.804 -7.880 1.00 25.00 H new ATOM 87 N CYS A 7 -4.231 0.086 -6.298 1.00 25.00 N ATOM 88 CA CYS A 7 -5.543 -0.505 -6.110 1.00 25.00 C ATOM 89 C CYS A 7 -6.504 0.493 -5.485 1.00 25.00 C ATOM 90 O CYS A 7 -7.657 0.575 -5.897 1.00 25.00 O ATOM 91 CB CYS A 7 -5.463 -1.738 -5.167 1.00 25.00 C ATOM 92 SG CYS A 7 -7.082 -2.587 -4.981 1.00 25.00 S ATOM 0 H CYS A 7 -3.641 0.052 -5.467 1.00 25.00 H new ATOM 0 HA CYS A 7 -5.901 -0.805 -7.095 1.00 25.00 H new ATOM 0 HB2 CYS A 7 -4.729 -2.443 -5.558 1.00 25.00 H new ATOM 0 HB3 CYS A 7 -5.109 -1.419 -4.187 1.00 25.00 H new ATOM 97 N THR A 8 -6.058 1.227 -4.476 1.00 25.00 N ATOM 98 CA THR A 8 -6.919 2.187 -3.786 1.00 25.00 C ATOM 99 C THR A 8 -7.278 3.398 -4.645 1.00 25.00 C ATOM 100 O THR A 8 -8.234 4.114 -4.414 1.00 25.00 O ATOM 101 CB THR A 8 -6.282 2.668 -2.418 1.00 25.00 C ATOM 102 OG1 THR A 8 -7.307 3.114 -1.527 1.00 25.00 O ATOM 103 CG2 THR A 8 -5.283 3.783 -2.591 1.00 25.00 C ATOM 0 H THR A 8 -5.106 1.179 -4.114 1.00 25.00 H new ATOM 0 HA THR A 8 -7.844 1.649 -3.578 1.00 25.00 H new ATOM 0 HB THR A 8 -5.756 1.806 -2.009 1.00 25.00 H new ATOM 0 HG1 THR A 8 -6.903 3.408 -0.684 1.00 25.00 H new ATOM 0 HG21 THR A 8 -4.883 4.067 -1.618 1.00 25.00 H new ATOM 0 HG22 THR A 8 -4.469 3.446 -3.233 1.00 25.00 H new ATOM 0 HG23 THR A 8 -5.773 4.643 -3.047 1.00 25.00 H new ATOM 111 N SER A 9 -6.464 3.672 -5.667 1.00 25.00 N ATOM 112 CA SER A 9 -6.664 4.855 -6.512 1.00 25.00 C ATOM 113 C SER A 9 -6.661 4.398 -7.960 1.00 25.00 C ATOM 114 O SER A 9 -6.296 3.257 -8.256 1.00 25.00 O ATOM 115 CB SER A 9 -5.570 5.863 -6.297 1.00 25.00 C ATOM 116 OG SER A 9 -5.572 6.381 -4.987 1.00 25.00 O ATOM 0 H SER A 9 -5.664 3.096 -5.930 1.00 25.00 H new ATOM 0 HA SER A 9 -7.610 5.332 -6.256 1.00 25.00 H new ATOM 0 HB2 SER A 9 -4.605 5.398 -6.500 1.00 25.00 H new ATOM 0 HB3 SER A 9 -5.686 6.680 -7.009 1.00 25.00 H new ATOM 0 HG SER A 9 -4.844 7.030 -4.891 1.00 25.00 H new ATOM 122 N ILE A 10 -7.013 5.307 -8.844 1.00 25.00 N ATOM 123 CA ILE A 10 -6.886 5.096 -10.279 1.00 25.00 C ATOM 124 C ILE A 10 -5.388 4.939 -10.540 1.00 25.00 C ATOM 125 O ILE A 10 -4.582 5.702 -10.005 1.00 25.00 O ATOM 126 CB ILE A 10 -7.465 6.312 -11.110 1.00 25.00 C ATOM 127 CG1 ILE A 10 -8.975 6.533 -10.770 1.00 25.00 C ATOM 128 CG2 ILE A 10 -7.343 6.068 -12.652 1.00 25.00 C ATOM 129 CD1 ILE A 10 -9.919 5.365 -11.102 1.00 25.00 C ATOM 0 H ILE A 10 -7.397 6.218 -8.592 1.00 25.00 H new ATOM 0 HA ILE A 10 -7.455 4.221 -10.592 1.00 25.00 H new ATOM 0 HB ILE A 10 -6.879 7.190 -10.838 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -9.059 6.751 -9.705 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -9.322 7.417 -11.305 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -7.751 6.924 -13.189 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -6.294 5.939 -12.918 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -7.899 5.171 -12.924 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -10.939 5.631 -10.824 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -9.877 5.156 -12.171 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -9.611 4.479 -10.547 1.00 25.00 H new ATOM 141 N CYS A 11 -5.032 3.933 -11.351 1.00 25.00 N ATOM 142 CA CYS A 11 -3.632 3.619 -11.655 1.00 25.00 C ATOM 143 C CYS A 11 -3.338 3.718 -13.146 1.00 25.00 C ATOM 144 O CYS A 11 -3.270 2.720 -13.885 1.00 25.00 O ATOM 145 CB CYS A 11 -3.305 2.243 -11.140 1.00 25.00 C ATOM 146 SG CYS A 11 -1.561 2.039 -10.705 1.00 25.00 S ATOM 0 H CYS A 11 -5.703 3.318 -11.812 1.00 25.00 H new ATOM 0 HA CYS A 11 -3.001 4.355 -11.157 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -3.918 2.036 -10.263 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -3.572 1.506 -11.897 1.00 25.00 H new ATOM 151 N SER A 12 -3.117 4.939 -13.596 1.00 25.00 N ATOM 152 CA SER A 12 -2.808 5.169 -15.002 1.00 25.00 C ATOM 153 C SER A 12 -1.491 4.555 -15.450 1.00 25.00 C ATOM 154 O SER A 12 -0.602 4.267 -14.668 1.00 25.00 O ATOM 155 CB SER A 12 -2.760 6.665 -15.212 1.00 25.00 C ATOM 156 OG SER A 12 -3.967 7.258 -14.739 1.00 25.00 O ATOM 0 H SER A 12 -3.144 5.780 -13.020 1.00 25.00 H new ATOM 0 HA SER A 12 -3.581 4.686 -15.600 1.00 25.00 H new ATOM 0 HB2 SER A 12 -1.905 7.088 -14.685 1.00 25.00 H new ATOM 0 HB3 SER A 12 -2.624 6.889 -16.270 1.00 25.00 H new ATOM 0 HG SER A 12 -4.701 7.039 -15.351 1.00 25.00 H new ATOM 162 N LEU A 13 -1.261 4.506 -16.808 1.00 25.00 N ATOM 163 CA LEU A 13 0.014 3.992 -17.374 1.00 25.00 C ATOM 164 C LEU A 13 1.216 4.751 -16.886 1.00 25.00 C ATOM 165 O LEU A 13 2.313 4.110 -16.477 1.00 25.00 O ATOM 166 CB LEU A 13 0.001 4.000 -18.932 1.00 25.00 C ATOM 167 CG LEU A 13 -0.939 2.859 -19.469 1.00 25.00 C ATOM 168 CD1 LEU A 13 -1.274 3.076 -20.970 1.00 25.00 C ATOM 169 CD2 LEU A 13 -0.248 1.499 -19.280 1.00 25.00 C ATOM 0 H LEU A 13 -1.936 4.813 -17.508 1.00 25.00 H new ATOM 0 HA LEU A 13 0.094 2.964 -17.020 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -0.344 4.968 -19.296 1.00 25.00 H new ATOM 0 HB3 LEU A 13 1.012 3.858 -19.313 1.00 25.00 H new ATOM 0 HG LEU A 13 -1.872 2.881 -18.906 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -1.925 2.274 -21.317 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -1.780 4.034 -21.095 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -0.353 3.073 -21.553 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -0.897 0.706 -19.651 1.00 25.00 H new ATOM 0 HD22 LEU A 13 0.691 1.488 -19.833 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -0.047 1.337 -18.221 1.00 25.00 H new ATOM 181 N TYR A 14 1.160 6.081 -16.726 1.00 25.00 N ATOM 182 CA TYR A 14 2.198 6.930 -16.165 1.00 25.00 C ATOM 183 C TYR A 14 2.600 6.532 -14.743 1.00 25.00 C ATOM 184 O TYR A 14 3.765 6.553 -14.406 1.00 25.00 O ATOM 185 CB TYR A 14 1.650 8.368 -16.163 1.00 25.00 C ATOM 186 CG TYR A 14 2.538 9.411 -15.509 1.00 25.00 C ATOM 187 CD1 TYR A 14 3.632 9.876 -16.187 1.00 25.00 C ATOM 188 CD2 TYR A 14 2.229 9.851 -14.250 1.00 25.00 C ATOM 189 CE1 TYR A 14 4.534 10.931 -15.595 1.00 25.00 C ATOM 190 CE2 TYR A 14 2.988 10.801 -13.633 1.00 25.00 C ATOM 191 CZ TYR A 14 4.095 11.350 -14.184 1.00 25.00 C ATOM 192 OH TYR A 14 4.851 12.262 -13.565 1.00 25.00 O ATOM 0 H TYR A 14 0.337 6.615 -17.004 1.00 25.00 H new ATOM 0 HA TYR A 14 3.098 6.829 -16.772 1.00 25.00 H new ATOM 0 HB2 TYR A 14 1.467 8.669 -17.195 1.00 25.00 H new ATOM 0 HB3 TYR A 14 0.686 8.369 -15.655 1.00 25.00 H new ATOM 0 HD1 TYR A 14 3.855 9.479 -17.167 1.00 25.00 H new ATOM 0 HD2 TYR A 14 1.372 9.440 -13.738 1.00 25.00 H new ATOM 0 HE1 TYR A 14 5.391 11.345 -16.106 1.00 25.00 H new ATOM 0 HE2 TYR A 14 2.689 11.134 -12.650 1.00 25.00 H new ATOM 0 HH TYR A 14 4.476 12.451 -12.679 1.00 25.00 H new ATOM 202 N GLN A 15 1.602 6.097 -13.965 1.00 25.00 N ATOM 203 CA GLN A 15 1.893 5.680 -12.583 1.00 25.00 C ATOM 204 C GLN A 15 2.546 4.312 -12.620 1.00 25.00 C ATOM 205 O GLN A 15 3.529 4.097 -11.936 1.00 25.00 O ATOM 206 CB GLN A 15 0.614 5.600 -11.758 1.00 25.00 C ATOM 207 CG GLN A 15 -0.066 6.905 -11.578 1.00 25.00 C ATOM 208 CD GLN A 15 -1.424 6.769 -10.965 1.00 25.00 C ATOM 209 OE1 GLN A 15 -2.416 7.049 -11.612 1.00 25.00 O ATOM 210 NE2 GLN A 15 -1.490 6.339 -9.727 1.00 25.00 N ATOM 0 H GLN A 15 0.625 6.025 -14.249 1.00 25.00 H new ATOM 0 HA GLN A 15 2.555 6.413 -12.123 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -0.075 4.906 -12.239 1.00 25.00 H new ATOM 0 HB3 GLN A 15 0.851 5.186 -10.778 1.00 25.00 H new ATOM 0 HG2 GLN A 15 0.550 7.547 -10.948 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -0.156 7.399 -12.545 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -0.635 6.115 -9.219 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -2.397 6.229 -9.273 1.00 25.00 H new ATOM 219 N LEU A 16 1.999 3.406 -13.415 1.00 25.00 N ATOM 220 CA LEU A 16 2.583 2.067 -13.598 1.00 25.00 C ATOM 221 C LEU A 16 4.070 2.077 -13.937 1.00 25.00 C ATOM 222 O LEU A 16 4.800 1.240 -13.440 1.00 25.00 O ATOM 223 CB LEU A 16 1.831 1.333 -14.713 1.00 25.00 C ATOM 224 CG LEU A 16 0.726 0.387 -14.191 1.00 25.00 C ATOM 225 CD1 LEU A 16 -0.078 -0.221 -15.382 1.00 25.00 C ATOM 226 CD2 LEU A 16 1.278 -0.752 -13.384 1.00 25.00 C ATOM 0 H LEU A 16 1.146 3.566 -13.951 1.00 25.00 H new ATOM 0 HA LEU A 16 2.481 1.559 -12.639 1.00 25.00 H new ATOM 0 HB2 LEU A 16 1.383 2.067 -15.383 1.00 25.00 H new ATOM 0 HB3 LEU A 16 2.544 0.756 -15.303 1.00 25.00 H new ATOM 0 HG LEU A 16 0.084 0.994 -13.553 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -0.852 -0.885 -14.997 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -0.541 0.582 -15.956 1.00 25.00 H new ATOM 0 HD13 LEU A 16 0.597 -0.785 -16.026 1.00 25.00 H new ATOM 0 HD21 LEU A 16 0.460 -1.386 -13.042 1.00 25.00 H new ATOM 0 HD22 LEU A 16 1.958 -1.339 -14.001 1.00 25.00 H new ATOM 0 HD23 LEU A 16 1.818 -0.359 -12.522 1.00 25.00 H new ATOM 238 N GLU A 17 4.524 3.046 -14.725 1.00 25.00 N ATOM 239 CA GLU A 17 5.945 3.153 -15.090 1.00 25.00 C ATOM 240 C GLU A 17 6.842 3.329 -13.911 1.00 25.00 C ATOM 241 O GLU A 17 7.956 2.850 -13.903 1.00 25.00 O ATOM 242 CB GLU A 17 6.175 4.295 -16.073 1.00 25.00 C ATOM 243 CG GLU A 17 5.630 3.966 -17.480 1.00 25.00 C ATOM 244 CD GLU A 17 6.000 5.010 -18.508 1.00 25.00 C ATOM 245 OE1 GLU A 17 6.575 6.012 -18.251 1.00 25.00 O ATOM 246 OE2 GLU A 17 5.596 4.733 -19.655 1.00 25.00 O ATOM 0 H GLU A 17 3.933 3.773 -15.127 1.00 25.00 H new ATOM 0 HA GLU A 17 6.201 2.203 -15.560 1.00 25.00 H new ATOM 0 HB2 GLU A 17 5.692 5.198 -15.699 1.00 25.00 H new ATOM 0 HB3 GLU A 17 7.242 4.508 -16.138 1.00 25.00 H new ATOM 0 HG2 GLU A 17 6.016 2.997 -17.797 1.00 25.00 H new ATOM 0 HG3 GLU A 17 4.545 3.877 -17.433 1.00 25.00 H new ATOM 254 N ASN A 18 6.349 3.977 -12.854 1.00 25.00 N ATOM 255 CA ASN A 18 7.182 4.175 -11.691 1.00 25.00 C ATOM 256 C ASN A 18 7.467 2.882 -10.926 1.00 25.00 C ATOM 257 O ASN A 18 8.353 2.832 -10.118 1.00 25.00 O ATOM 258 CB ASN A 18 6.450 5.087 -10.667 1.00 25.00 C ATOM 259 CG ASN A 18 6.154 6.428 -11.234 1.00 25.00 C ATOM 260 OD1 ASN A 18 6.960 7.037 -11.936 1.00 25.00 O ATOM 261 ND2 ASN A 18 5.014 6.934 -10.942 1.00 25.00 N ATOM 0 H ASN A 18 5.406 4.359 -12.788 1.00 25.00 H new ATOM 0 HA ASN A 18 8.110 4.602 -12.072 1.00 25.00 H new ATOM 0 HB2 ASN A 18 5.520 4.611 -10.356 1.00 25.00 H new ATOM 0 HB3 ASN A 18 7.065 5.198 -9.774 1.00 25.00 H new ATOM 0 HD21 ASN A 18 4.761 7.858 -11.293 1.00 25.00 H new ATOM 0 HD22 ASN A 18 4.359 6.413 -10.358 1.00 25.00 H new ATOM 268 N TYR A 19 6.680 1.840 -11.200 1.00 25.00 N ATOM 269 CA TYR A 19 6.887 0.530 -10.556 1.00 25.00 C ATOM 270 C TYR A 19 7.702 -0.391 -11.442 1.00 25.00 C ATOM 271 O TYR A 19 7.954 -1.566 -11.096 1.00 25.00 O ATOM 272 CB TYR A 19 5.515 -0.093 -10.220 1.00 25.00 C ATOM 273 CG TYR A 19 4.603 0.870 -9.451 1.00 25.00 C ATOM 274 CD1 TYR A 19 5.033 1.485 -8.259 1.00 25.00 C ATOM 275 CD2 TYR A 19 3.311 1.155 -9.920 1.00 25.00 C ATOM 276 CE1 TYR A 19 4.219 2.384 -7.546 1.00 25.00 C ATOM 277 CE2 TYR A 19 2.473 2.067 -9.207 1.00 25.00 C ATOM 278 CZ TYR A 19 2.930 2.661 -8.039 1.00 25.00 C ATOM 279 OH TYR A 19 2.143 3.526 -7.313 1.00 25.00 O ATOM 0 H TYR A 19 5.899 1.871 -11.856 1.00 25.00 H new ATOM 0 HA TYR A 19 7.451 0.671 -9.634 1.00 25.00 H new ATOM 0 HB2 TYR A 19 5.021 -0.396 -11.144 1.00 25.00 H new ATOM 0 HB3 TYR A 19 5.665 -0.996 -9.628 1.00 25.00 H new ATOM 0 HD1 TYR A 19 6.019 1.259 -7.880 1.00 25.00 H new ATOM 0 HD2 TYR A 19 2.949 0.684 -10.822 1.00 25.00 H new ATOM 0 HE1 TYR A 19 4.575 2.851 -6.640 1.00 25.00 H new ATOM 0 HE2 TYR A 19 1.484 2.294 -9.577 1.00 25.00 H new ATOM 0 HH TYR A 19 1.278 3.635 -7.760 1.00 25.00 H new ATOM 289 N CYS A 20 8.153 0.134 -12.574 1.00 25.00 N ATOM 290 CA CYS A 20 9.029 -0.616 -13.489 1.00 25.00 C ATOM 291 C CYS A 20 10.498 -0.269 -13.162 1.00 25.00 C ATOM 292 O CYS A 20 10.857 0.069 -12.035 1.00 25.00 O ATOM 293 CB CYS A 20 8.696 -0.243 -14.950 1.00 25.00 C ATOM 294 SG CYS A 20 9.545 -1.246 -16.227 1.00 25.00 S ATOM 0 H CYS A 20 7.930 1.078 -12.888 1.00 25.00 H new ATOM 0 HA CYS A 20 8.875 -1.688 -13.365 1.00 25.00 H new ATOM 0 HB2 CYS A 20 7.620 -0.336 -15.095 1.00 25.00 H new ATOM 0 HB3 CYS A 20 8.950 0.805 -15.107 1.00 25.00 H new ATOM 299 N ASN A 21 11.436 -0.357 -14.116 1.00 25.00 N ATOM 300 CA ASN A 21 12.903 -0.072 -13.970 1.00 25.00 C ATOM 301 C ASN A 21 13.206 1.197 -13.149 1.00 25.00 C ATOM 302 O ASN A 21 13.069 2.331 -13.576 1.00 25.00 O ATOM 303 CB ASN A 21 13.551 0.106 -15.406 1.00 25.00 C ATOM 304 CG ASN A 21 13.435 -1.174 -16.185 1.00 25.00 C ATOM 305 OD1 ASN A 21 13.254 -2.240 -15.686 1.00 25.00 O ATOM 306 ND2 ASN A 21 13.636 -1.089 -17.492 1.00 25.00 N ATOM 307 OXT ASN A 21 13.725 0.951 -11.986 1.00 25.00 O ATOM 0 H ASN A 21 11.198 -0.642 -15.066 1.00 25.00 H new ATOM 0 HA ASN A 21 13.326 -0.921 -13.434 1.00 25.00 H new ATOM 0 HB2 ASN A 21 13.052 0.914 -15.942 1.00 25.00 H new ATOM 0 HB3 ASN A 21 14.599 0.388 -15.308 1.00 25.00 H new ATOM 0 HD21 ASN A 21 13.635 -1.933 -18.064 1.00 25.00 H new ATOM 0 HD22 ASN A 21 13.792 -0.179 -17.926 1.00 25.00 H new ATOM 316 N PHE B 1 -5.133 -2.201 -21.312 1.00 25.00 N ATOM 317 CA PHE B 1 -5.037 -1.218 -20.195 1.00 25.00 C ATOM 318 C PHE B 1 -6.120 -0.164 -20.176 1.00 25.00 C ATOM 319 O PHE B 1 -6.255 0.643 -21.067 1.00 25.00 O ATOM 320 CB PHE B 1 -3.643 -0.559 -20.185 1.00 25.00 C ATOM 321 CG PHE B 1 -2.436 -1.455 -19.933 1.00 25.00 C ATOM 322 CD1 PHE B 1 -1.836 -2.083 -20.993 1.00 25.00 C ATOM 323 CD2 PHE B 1 -1.936 -1.605 -18.673 1.00 25.00 C ATOM 324 CE1 PHE B 1 -0.682 -2.871 -20.826 1.00 25.00 C ATOM 325 CE2 PHE B 1 -0.798 -2.376 -18.470 1.00 25.00 C ATOM 326 CZ PHE B 1 -0.144 -3.020 -19.532 1.00 25.00 C ATOM 0 H1 PHE B 1 -4.179 -2.518 -21.578 1.00 25.00 H new ATOM 0 H2 PHE B 1 -5.698 -3.019 -21.007 1.00 25.00 H new ATOM 0 H3 PHE B 1 -5.589 -1.752 -22.131 1.00 25.00 H new ATOM 0 HA PHE B 1 -5.190 -1.798 -19.285 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -3.499 -0.065 -21.146 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -3.646 0.221 -19.423 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -2.259 -1.970 -21.980 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -2.423 -1.126 -17.836 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -0.217 -3.353 -21.674 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -0.407 -2.483 -17.469 1.00 25.00 H new ATOM 0 HZ PHE B 1 0.744 -3.611 -19.363 1.00 25.00 H new ATOM 337 N VAL B 2 -6.923 -0.178 -19.096 1.00 25.00 N ATOM 338 CA VAL B 2 -8.039 0.739 -18.881 1.00 25.00 C ATOM 339 C VAL B 2 -7.685 1.588 -17.689 1.00 25.00 C ATOM 340 O VAL B 2 -7.054 1.044 -16.738 1.00 25.00 O ATOM 341 CB VAL B 2 -9.349 0.011 -18.541 1.00 25.00 C ATOM 342 CG1 VAL B 2 -10.537 1.001 -18.288 1.00 25.00 C ATOM 343 CG2 VAL B 2 -9.795 -0.890 -19.751 1.00 25.00 C ATOM 0 H VAL B 2 -6.804 -0.847 -18.335 1.00 25.00 H new ATOM 0 HA VAL B 2 -8.194 1.308 -19.797 1.00 25.00 H new ATOM 0 HB VAL B 2 -9.143 -0.568 -17.641 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -11.438 0.435 -18.052 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -10.292 1.658 -17.453 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -10.708 1.600 -19.183 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -10.724 -1.402 -19.500 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -9.950 -0.266 -20.631 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -9.020 -1.627 -19.961 1.00 25.00 H new ATOM 353 N ASN B 3 -8.001 2.887 -17.742 1.00 25.00 N ATOM 354 CA ASN B 3 -7.641 3.861 -16.701 1.00 25.00 C ATOM 355 C ASN B 3 -8.587 3.716 -15.521 1.00 25.00 C ATOM 356 O ASN B 3 -9.609 4.356 -15.465 1.00 25.00 O ATOM 357 CB ASN B 3 -7.662 5.253 -17.253 1.00 25.00 C ATOM 358 CG ASN B 3 -6.934 6.258 -16.394 1.00 25.00 C ATOM 359 OD1 ASN B 3 -5.917 5.920 -15.787 1.00 25.00 O ATOM 360 ND2 ASN B 3 -7.428 7.488 -16.336 1.00 25.00 N ATOM 0 H ASN B 3 -8.520 3.298 -18.518 1.00 25.00 H new ATOM 0 HA ASN B 3 -6.626 3.663 -16.356 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -7.215 5.247 -18.247 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -8.698 5.572 -17.371 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -6.962 8.199 -15.772 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -8.274 7.723 -16.856 1.00 25.00 H new ATOM 367 N GLN B 4 -8.249 2.808 -14.631 1.00 25.00 N ATOM 368 CA GLN B 4 -9.100 2.389 -13.565 1.00 25.00 C ATOM 369 C GLN B 4 -8.183 1.863 -12.432 1.00 25.00 C ATOM 370 O GLN B 4 -6.982 1.952 -12.517 1.00 25.00 O ATOM 371 CB GLN B 4 -10.034 1.261 -14.084 1.00 25.00 C ATOM 372 CG GLN B 4 -11.300 0.940 -13.267 1.00 25.00 C ATOM 373 CD GLN B 4 -12.137 2.186 -12.964 1.00 25.00 C ATOM 374 OE1 GLN B 4 -12.022 2.767 -11.864 1.00 25.00 O ATOM 375 NE2 GLN B 4 -12.968 2.593 -13.885 1.00 25.00 N ATOM 0 H GLN B 4 -7.346 2.334 -14.639 1.00 25.00 H new ATOM 0 HA GLN B 4 -9.721 3.205 -13.195 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -10.346 1.524 -15.095 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -9.445 0.347 -14.160 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -11.910 0.222 -13.816 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -11.012 0.464 -12.330 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -13.033 2.092 -14.771 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -13.552 3.412 -13.719 1.00 25.00 H new ATOM 384 N HIS B 5 -8.746 1.332 -11.373 1.00 25.00 N ATOM 385 CA HIS B 5 -7.987 0.731 -10.293 1.00 25.00 C ATOM 386 C HIS B 5 -7.403 -0.561 -10.780 1.00 25.00 C ATOM 387 O HIS B 5 -8.057 -1.275 -11.538 1.00 25.00 O ATOM 388 CB HIS B 5 -8.912 0.462 -9.101 1.00 25.00 C ATOM 389 CG HIS B 5 -9.614 1.700 -8.558 1.00 25.00 C ATOM 390 ND1 HIS B 5 -9.293 2.323 -7.346 1.00 25.00 N ATOM 391 CD2 HIS B 5 -10.622 2.477 -9.060 1.00 25.00 C ATOM 392 CE1 HIS B 5 -10.082 3.383 -7.170 1.00 25.00 C ATOM 393 NE2 HIS B 5 -10.885 3.485 -8.195 1.00 25.00 N ATOM 0 H HIS B 5 -9.756 1.303 -11.232 1.00 25.00 H new ATOM 0 HA HIS B 5 -7.190 1.404 -9.978 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -9.666 -0.267 -9.399 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -8.329 0.009 -8.299 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -8.568 2.014 -6.698 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -11.129 2.312 -9.999 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -10.061 4.048 -6.319 1.00 25.00 H new ATOM 402 N LEU B 6 -6.233 -0.880 -10.283 1.00 25.00 N ATOM 403 CA LEU B 6 -5.544 -2.137 -10.624 1.00 25.00 C ATOM 404 C LEU B 6 -5.246 -2.898 -9.356 1.00 25.00 C ATOM 405 O LEU B 6 -4.439 -2.453 -8.555 1.00 25.00 O ATOM 406 CB LEU B 6 -4.325 -1.889 -11.470 1.00 25.00 C ATOM 407 CG LEU B 6 -4.539 -1.353 -12.903 1.00 25.00 C ATOM 408 CD1 LEU B 6 -3.177 -1.068 -13.513 1.00 25.00 C ATOM 409 CD2 LEU B 6 -5.293 -2.344 -13.808 1.00 25.00 C ATOM 0 H LEU B 6 -5.718 -0.289 -9.631 1.00 25.00 H new ATOM 0 HA LEU B 6 -6.196 -2.757 -11.239 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -3.688 -1.181 -10.940 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -3.771 -2.825 -11.542 1.00 25.00 H new ATOM 0 HG LEU B 6 -5.150 -0.453 -12.834 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -3.305 -0.688 -14.527 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -2.656 -0.324 -12.910 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -2.591 -1.987 -13.541 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -5.413 -1.911 -14.801 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -4.726 -3.272 -13.883 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -6.275 -2.551 -13.382 1.00 25.00 H new ATOM 421 N CYS B 7 -5.919 -4.019 -9.159 1.00 25.00 N ATOM 422 CA CYS B 7 -5.830 -4.788 -7.911 1.00 25.00 C ATOM 423 C CYS B 7 -5.530 -6.278 -8.219 1.00 25.00 C ATOM 424 O CYS B 7 -5.770 -6.762 -9.340 1.00 25.00 O ATOM 425 CB CYS B 7 -7.164 -4.681 -7.183 1.00 25.00 C ATOM 426 SG CYS B 7 -7.720 -2.985 -6.845 1.00 25.00 S ATOM 0 H CYS B 7 -6.544 -4.428 -9.853 1.00 25.00 H new ATOM 0 HA CYS B 7 -5.025 -4.390 -7.293 1.00 25.00 H new ATOM 0 HB2 CYS B 7 -7.926 -5.186 -7.777 1.00 25.00 H new ATOM 0 HB3 CYS B 7 -7.089 -5.218 -6.237 1.00 25.00 H new ATOM 444 N SER B 9 -4.217 -10.078 -9.077 1.00 25.00 N ATOM 445 CA SER B 9 -3.569 -10.647 -10.237 1.00 25.00 C ATOM 446 C SER B 9 -3.547 -9.665 -11.410 1.00 25.00 C ATOM 447 O SER B 9 -2.595 -9.618 -12.177 1.00 25.00 O ATOM 448 CB SER B 9 -4.283 -11.917 -10.640 1.00 25.00 C ATOM 449 OG SER B 9 -3.586 -12.560 -11.689 1.00 25.00 O ATOM 0 HA SER B 9 -2.535 -10.870 -9.974 1.00 25.00 H new ATOM 0 HB2 SER B 9 -4.362 -12.586 -9.783 1.00 25.00 H new ATOM 0 HB3 SER B 9 -5.300 -11.686 -10.958 1.00 25.00 H new ATOM 0 HG SER B 9 -4.058 -13.382 -11.940 1.00 25.00 H new ATOM 455 N HIS B 10 -4.595 -8.864 -11.529 1.00 25.00 N ATOM 456 CA HIS B 10 -4.679 -7.941 -12.652 1.00 25.00 C ATOM 457 C HIS B 10 -3.549 -6.878 -12.636 1.00 25.00 C ATOM 458 O HIS B 10 -3.008 -6.515 -13.662 1.00 25.00 O ATOM 459 CB HIS B 10 -6.041 -7.292 -12.674 1.00 25.00 C ATOM 460 CG HIS B 10 -7.178 -8.286 -12.641 1.00 25.00 C ATOM 461 ND1 HIS B 10 -7.470 -9.182 -13.669 1.00 25.00 N ATOM 462 CD2 HIS B 10 -8.118 -8.538 -11.687 1.00 25.00 C ATOM 463 CE1 HIS B 10 -8.497 -9.931 -13.311 1.00 25.00 C ATOM 464 NE2 HIS B 10 -8.920 -9.538 -12.135 1.00 25.00 N ATOM 0 H HIS B 10 -5.381 -8.832 -10.880 1.00 25.00 H new ATOM 0 HA HIS B 10 -4.540 -8.516 -13.568 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -6.130 -6.621 -11.820 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -6.129 -6.679 -13.571 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -8.209 -8.030 -10.738 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -8.920 -10.737 -13.893 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -9.723 -9.922 -11.636 1.00 25.00 H new ATOM 473 N LEU B 11 -3.140 -6.487 -11.434 1.00 25.00 N ATOM 474 CA LEU B 11 -2.060 -5.511 -11.217 1.00 25.00 C ATOM 475 C LEU B 11 -0.765 -6.189 -11.630 1.00 25.00 C ATOM 476 O LEU B 11 0.052 -5.618 -12.298 1.00 25.00 O ATOM 477 CB LEU B 11 -2.011 -5.064 -9.711 1.00 25.00 C ATOM 478 CG LEU B 11 -0.921 -4.055 -9.233 1.00 25.00 C ATOM 479 CD1 LEU B 11 0.411 -4.736 -8.834 1.00 25.00 C ATOM 480 CD2 LEU B 11 -0.631 -2.982 -10.292 1.00 25.00 C ATOM 0 H LEU B 11 -3.549 -6.839 -10.568 1.00 25.00 H new ATOM 0 HA LEU B 11 -2.224 -4.609 -11.806 1.00 25.00 H new ATOM 0 HB2 LEU B 11 -2.982 -4.631 -9.469 1.00 25.00 H new ATOM 0 HB3 LEU B 11 -1.905 -5.966 -9.108 1.00 25.00 H new ATOM 0 HG LEU B 11 -1.343 -3.588 -8.343 1.00 25.00 H new ATOM 0 HD11 LEU B 11 1.125 -3.978 -8.512 1.00 25.00 H new ATOM 0 HD12 LEU B 11 0.232 -5.436 -8.018 1.00 25.00 H new ATOM 0 HD13 LEU B 11 0.816 -5.274 -9.691 1.00 25.00 H new ATOM 0 HD21 LEU B 11 0.133 -2.300 -9.919 1.00 25.00 H new ATOM 0 HD22 LEU B 11 -0.277 -3.459 -11.206 1.00 25.00 H new ATOM 0 HD23 LEU B 11 -1.543 -2.424 -10.504 1.00 25.00 H new ATOM 492 N VAL B 12 -0.558 -7.431 -11.197 1.00 25.00 N ATOM 493 CA VAL B 12 0.661 -8.184 -11.506 1.00 25.00 C ATOM 494 C VAL B 12 0.832 -8.304 -12.995 1.00 25.00 C ATOM 495 O VAL B 12 1.880 -8.025 -13.534 1.00 25.00 O ATOM 496 CB VAL B 12 0.650 -9.597 -10.829 1.00 25.00 C ATOM 497 CG1 VAL B 12 1.924 -10.421 -11.136 1.00 25.00 C ATOM 498 CG2 VAL B 12 0.530 -9.424 -9.314 1.00 25.00 C ATOM 0 H VAL B 12 -1.227 -7.945 -10.623 1.00 25.00 H new ATOM 0 HA VAL B 12 1.511 -7.636 -11.099 1.00 25.00 H new ATOM 0 HB VAL B 12 -0.201 -10.143 -11.237 1.00 25.00 H new ATOM 0 HG11 VAL B 12 1.859 -11.390 -10.640 1.00 25.00 H new ATOM 0 HG12 VAL B 12 2.011 -10.569 -12.212 1.00 25.00 H new ATOM 0 HG13 VAL B 12 2.800 -9.885 -10.772 1.00 25.00 H new ATOM 0 HG21 VAL B 12 0.522 -10.403 -8.835 1.00 25.00 H new ATOM 0 HG22 VAL B 12 1.378 -8.847 -8.945 1.00 25.00 H new ATOM 0 HG23 VAL B 12 -0.396 -8.898 -9.080 1.00 25.00 H new ATOM 508 N GLU B 13 -0.222 -8.742 -13.657 1.00 25.00 N ATOM 509 CA GLU B 13 -0.193 -8.985 -15.117 1.00 25.00 C ATOM 510 C GLU B 13 -0.003 -7.688 -15.867 1.00 25.00 C ATOM 511 O GLU B 13 0.745 -7.657 -16.857 1.00 25.00 O ATOM 512 CB GLU B 13 -1.509 -9.656 -15.513 1.00 25.00 C ATOM 513 CG GLU B 13 -1.584 -10.117 -16.995 1.00 25.00 C ATOM 514 CD GLU B 13 -2.944 -10.582 -17.384 1.00 25.00 C ATOM 515 OE1 GLU B 13 -3.859 -10.668 -16.597 1.00 25.00 O ATOM 516 OE2 GLU B 13 -3.066 -10.808 -18.634 1.00 25.00 O ATOM 0 H GLU B 13 -1.121 -8.943 -13.219 1.00 25.00 H new ATOM 0 HA GLU B 13 0.645 -9.634 -15.373 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -1.668 -10.521 -14.869 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -2.327 -8.962 -15.321 1.00 25.00 H new ATOM 0 HG2 GLU B 13 -1.287 -9.292 -17.643 1.00 25.00 H new ATOM 0 HG3 GLU B 13 -0.869 -10.923 -17.157 1.00 25.00 H new ATOM 524 N ALA B 14 -0.631 -6.601 -15.398 1.00 25.00 N ATOM 525 CA ALA B 14 -0.497 -5.306 -16.039 1.00 25.00 C ATOM 526 C ALA B 14 0.932 -4.837 -15.954 1.00 25.00 C ATOM 527 O ALA B 14 1.535 -4.351 -16.931 1.00 25.00 O ATOM 528 CB ALA B 14 -1.475 -4.254 -15.334 1.00 25.00 C ATOM 0 H ALA B 14 -1.235 -6.603 -14.576 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.771 -5.392 -17.090 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.373 -3.282 -15.817 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -2.505 -4.598 -15.425 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -1.214 -4.165 -14.280 1.00 25.00 H new ATOM 534 N LEU B 15 1.491 -4.957 -14.746 1.00 25.00 N ATOM 535 CA LEU B 15 2.849 -4.530 -14.533 1.00 25.00 C ATOM 536 C LEU B 15 3.865 -5.331 -15.349 1.00 25.00 C ATOM 537 O LEU B 15 4.770 -4.748 -15.954 1.00 25.00 O ATOM 538 CB LEU B 15 3.157 -4.642 -13.060 1.00 25.00 C ATOM 539 CG LEU B 15 4.522 -4.111 -12.601 1.00 25.00 C ATOM 540 CD1 LEU B 15 4.786 -2.651 -13.034 1.00 25.00 C ATOM 541 CD2 LEU B 15 4.613 -4.211 -11.098 1.00 25.00 C ATOM 0 H LEU B 15 1.023 -5.340 -13.925 1.00 25.00 H new ATOM 0 HA LEU B 15 2.936 -3.498 -14.873 1.00 25.00 H new ATOM 0 HB2 LEU B 15 2.382 -4.110 -12.508 1.00 25.00 H new ATOM 0 HB3 LEU B 15 3.087 -5.692 -12.776 1.00 25.00 H new ATOM 0 HG LEU B 15 5.282 -4.726 -13.082 1.00 25.00 H new ATOM 0 HD11 LEU B 15 5.767 -2.338 -12.678 1.00 25.00 H new ATOM 0 HD12 LEU B 15 4.756 -2.583 -14.121 1.00 25.00 H new ATOM 0 HD13 LEU B 15 4.021 -2.001 -12.609 1.00 25.00 H new ATOM 0 HD21 LEU B 15 5.581 -3.835 -10.766 1.00 25.00 H new ATOM 0 HD22 LEU B 15 3.819 -3.618 -10.645 1.00 25.00 H new ATOM 0 HD23 LEU B 15 4.505 -5.253 -10.795 1.00 25.00 H new ATOM 553 N TYR B 16 3.679 -6.643 -15.433 1.00 25.00 N ATOM 554 CA TYR B 16 4.546 -7.486 -16.228 1.00 25.00 C ATOM 555 C TYR B 16 4.450 -7.161 -17.714 1.00 25.00 C ATOM 556 O TYR B 16 5.433 -7.207 -18.444 1.00 25.00 O ATOM 557 CB TYR B 16 4.146 -8.952 -15.966 1.00 25.00 C ATOM 558 CG TYR B 16 5.135 -9.960 -16.562 1.00 25.00 C ATOM 559 CD1 TYR B 16 6.468 -10.043 -16.115 1.00 25.00 C ATOM 560 CD2 TYR B 16 4.690 -10.843 -17.621 1.00 25.00 C ATOM 561 CE1 TYR B 16 7.369 -10.945 -16.688 1.00 25.00 C ATOM 562 CE2 TYR B 16 5.596 -11.769 -18.205 1.00 25.00 C ATOM 563 CZ TYR B 16 6.933 -11.804 -17.708 1.00 25.00 C ATOM 564 OH TYR B 16 7.844 -12.702 -18.217 1.00 25.00 O ATOM 0 H TYR B 16 2.929 -7.143 -14.955 1.00 25.00 H new ATOM 0 HA TYR B 16 5.583 -7.312 -15.940 1.00 25.00 H new ATOM 0 HB2 TYR B 16 4.073 -9.116 -14.891 1.00 25.00 H new ATOM 0 HB3 TYR B 16 3.156 -9.133 -16.384 1.00 25.00 H new ATOM 0 HD1 TYR B 16 6.800 -9.398 -15.315 1.00 25.00 H new ATOM 0 HD2 TYR B 16 3.668 -10.797 -17.967 1.00 25.00 H new ATOM 0 HE1 TYR B 16 8.393 -10.980 -16.348 1.00 25.00 H new ATOM 0 HE2 TYR B 16 5.282 -12.427 -19.002 1.00 25.00 H new ATOM 0 HH TYR B 16 7.417 -13.240 -18.917 1.00 25.00 H new ATOM 574 N LEU B 17 3.267 -6.803 -18.156 1.00 25.00 N ATOM 575 CA LEU B 17 3.055 -6.423 -19.559 1.00 25.00 C ATOM 576 C LEU B 17 3.730 -5.107 -19.916 1.00 25.00 C ATOM 577 O LEU B 17 4.387 -4.975 -20.976 1.00 25.00 O ATOM 578 CB LEU B 17 1.534 -6.380 -19.849 1.00 25.00 C ATOM 579 CG LEU B 17 0.819 -7.745 -20.068 1.00 25.00 C ATOM 580 CD1 LEU B 17 -0.682 -7.606 -20.140 1.00 25.00 C ATOM 581 CD2 LEU B 17 1.328 -8.412 -21.302 1.00 25.00 C ATOM 0 H LEU B 17 2.429 -6.763 -17.576 1.00 25.00 H new ATOM 0 HA LEU B 17 3.523 -7.176 -20.193 1.00 25.00 H new ATOM 0 HB2 LEU B 17 1.045 -5.870 -19.019 1.00 25.00 H new ATOM 0 HB3 LEU B 17 1.375 -5.768 -20.737 1.00 25.00 H new ATOM 0 HG LEU B 17 1.049 -8.363 -19.200 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -1.131 -8.587 -20.294 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -1.053 -7.179 -19.208 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -0.947 -6.951 -20.970 1.00 25.00 H new ATOM 0 HD21 LEU B 17 0.816 -9.365 -21.438 1.00 25.00 H new ATOM 0 HD22 LEU B 17 1.140 -7.773 -22.165 1.00 25.00 H new ATOM 0 HD23 LEU B 17 2.400 -8.586 -21.206 1.00 25.00 H new ATOM 593 N VAL B 18 3.531 -4.086 -19.066 1.00 25.00 N ATOM 594 CA VAL B 18 4.092 -2.786 -19.406 1.00 25.00 C ATOM 595 C VAL B 18 5.605 -2.774 -19.189 1.00 25.00 C ATOM 596 O VAL B 18 6.345 -2.124 -19.939 1.00 25.00 O ATOM 597 CB VAL B 18 3.352 -1.658 -18.658 1.00 25.00 C ATOM 598 CG1 VAL B 18 3.580 -1.728 -17.132 1.00 25.00 C ATOM 599 CG2 VAL B 18 3.745 -0.298 -19.221 1.00 25.00 C ATOM 0 H VAL B 18 3.014 -4.135 -18.188 1.00 25.00 H new ATOM 0 HA VAL B 18 3.938 -2.596 -20.468 1.00 25.00 H new ATOM 0 HB VAL B 18 2.283 -1.798 -18.819 1.00 25.00 H new ATOM 0 HG11 VAL B 18 3.041 -0.915 -16.646 1.00 25.00 H new ATOM 0 HG12 VAL B 18 3.216 -2.683 -16.753 1.00 25.00 H new ATOM 0 HG13 VAL B 18 4.645 -1.635 -16.919 1.00 25.00 H new ATOM 0 HG21 VAL B 18 3.214 0.486 -18.682 1.00 25.00 H new ATOM 0 HG22 VAL B 18 4.819 -0.153 -19.106 1.00 25.00 H new ATOM 0 HG23 VAL B 18 3.484 -0.253 -20.278 1.00 25.00 H new ATOM 609 N CYS B 19 6.085 -3.476 -18.184 1.00 25.00 N ATOM 610 CA CYS B 19 7.522 -3.483 -17.896 1.00 25.00 C ATOM 611 C CYS B 19 8.219 -4.490 -18.800 1.00 25.00 C ATOM 612 O CYS B 19 9.452 -4.460 -18.957 1.00 25.00 O ATOM 613 CB CYS B 19 7.708 -3.816 -16.426 1.00 25.00 C ATOM 614 SG CYS B 19 9.279 -3.208 -15.674 1.00 25.00 S ATOM 0 H CYS B 19 5.519 -4.045 -17.555 1.00 25.00 H new ATOM 0 HA CYS B 19 7.967 -2.508 -18.094 1.00 25.00 H new ATOM 0 HB2 CYS B 19 6.871 -3.398 -15.867 1.00 25.00 H new ATOM 0 HB3 CYS B 19 7.662 -4.898 -16.307 1.00 25.00 H new ATOM 619 N GLY B 20 7.446 -5.450 -19.327 1.00 25.00 N ATOM 620 CA GLY B 20 8.002 -6.443 -20.233 1.00 25.00 C ATOM 621 C GLY B 20 8.550 -7.666 -19.513 1.00 25.00 C ATOM 622 O GLY B 20 8.581 -7.768 -18.295 1.00 25.00 O ATOM 0 H GLY B 20 6.449 -5.553 -19.140 1.00 25.00 H new ATOM 0 HA2 GLY B 20 7.230 -6.758 -20.936 1.00 25.00 H new ATOM 0 HA3 GLY B 20 8.799 -5.986 -20.819 1.00 25.00 H new ATOM 626 N GLU B 21 9.063 -8.609 -20.304 1.00 25.00 N ATOM 627 CA GLU B 21 9.578 -9.863 -19.753 1.00 25.00 C ATOM 628 C GLU B 21 10.891 -9.684 -19.013 1.00 25.00 C ATOM 629 O GLU B 21 11.445 -10.663 -18.531 1.00 25.00 O ATOM 630 CB GLU B 21 9.732 -10.879 -20.868 1.00 25.00 C ATOM 631 CG GLU B 21 8.401 -11.211 -21.545 1.00 25.00 C ATOM 632 CD GLU B 21 8.593 -12.080 -22.751 1.00 25.00 C ATOM 633 OE1 GLU B 21 9.284 -11.791 -23.662 1.00 25.00 O ATOM 634 OE2 GLU B 21 7.913 -13.173 -22.685 1.00 25.00 O ATOM 0 H GLU B 21 9.133 -8.530 -21.319 1.00 25.00 H new ATOM 0 HA GLU B 21 8.856 -10.221 -19.019 1.00 25.00 H new ATOM 0 HB2 GLU B 21 10.429 -10.494 -21.613 1.00 25.00 H new ATOM 0 HB3 GLU B 21 10.169 -11.793 -20.465 1.00 25.00 H new ATOM 0 HG2 GLU B 21 7.747 -11.715 -20.834 1.00 25.00 H new ATOM 0 HG3 GLU B 21 7.902 -10.287 -21.838 1.00 25.00 H new ATOM 642 N ARG B 22 11.363 -8.430 -19.002 1.00 25.00 N ATOM 643 CA ARG B 22 12.604 -8.012 -18.378 1.00 25.00 C ATOM 644 C ARG B 22 12.432 -8.094 -16.846 1.00 25.00 C ATOM 645 O ARG B 22 13.366 -8.344 -16.128 1.00 25.00 O ATOM 646 CB ARG B 22 12.950 -6.554 -18.823 1.00 25.00 C ATOM 647 CG ARG B 22 13.328 -6.391 -20.323 1.00 25.00 C ATOM 648 CD ARG B 22 12.123 -6.012 -21.164 1.00 25.00 C ATOM 649 NE ARG B 22 11.532 -4.717 -20.789 1.00 25.00 N ATOM 650 CZ ARG B 22 11.760 -3.546 -21.376 1.00 25.00 C ATOM 651 NH1 ARG B 22 12.607 -3.432 -22.354 1.00 25.00 N ATOM 652 NH2 ARG B 22 11.099 -2.502 -20.950 1.00 25.00 N ATOM 0 H ARG B 22 10.865 -7.659 -19.446 1.00 25.00 H new ATOM 0 HA ARG B 22 13.424 -8.662 -18.683 1.00 25.00 H new ATOM 0 HB2 ARG B 22 12.095 -5.913 -18.609 1.00 25.00 H new ATOM 0 HB3 ARG B 22 13.779 -6.193 -18.215 1.00 25.00 H new ATOM 0 HG2 ARG B 22 14.098 -5.626 -20.424 1.00 25.00 H new ATOM 0 HG3 ARG B 22 13.754 -7.323 -20.695 1.00 25.00 H new ATOM 0 HD2 ARG B 22 12.417 -5.978 -22.213 1.00 25.00 H new ATOM 0 HD3 ARG B 22 11.365 -6.790 -21.070 1.00 25.00 H new ATOM 0 HE ARG B 22 10.884 -4.718 -20.001 1.00 25.00 H new ATOM 0 HH11 ARG B 22 13.114 -4.252 -22.688 1.00 25.00 H new ATOM 0 HH12 ARG B 22 12.765 -2.523 -22.789 1.00 25.00 H new ATOM 0 HH21 ARG B 22 10.429 -2.599 -20.187 1.00 25.00 H new ATOM 0 HH22 ARG B 22 11.253 -1.590 -21.381 1.00 25.00 H new ATOM 666 N GLY B 23 11.171 -7.942 -16.429 1.00 25.00 N ATOM 667 CA GLY B 23 10.762 -8.107 -15.039 1.00 25.00 C ATOM 668 C GLY B 23 10.750 -6.855 -14.202 1.00 25.00 C ATOM 669 O GLY B 23 11.375 -5.884 -14.606 1.00 25.00 O ATOM 0 H GLY B 23 10.403 -7.699 -17.055 1.00 25.00 H new ATOM 0 HA2 GLY B 23 9.762 -8.540 -15.024 1.00 25.00 H new ATOM 0 HA3 GLY B 23 11.429 -8.829 -14.568 1.00 25.00 H new ATOM 673 N PHE B 24 10.104 -6.878 -13.053 1.00 25.00 N ATOM 674 CA PHE B 24 10.050 -5.716 -12.171 1.00 25.00 C ATOM 675 C PHE B 24 10.584 -6.179 -10.807 1.00 25.00 C ATOM 676 O PHE B 24 10.768 -7.374 -10.567 1.00 25.00 O ATOM 677 CB PHE B 24 8.627 -5.193 -12.071 1.00 25.00 C ATOM 678 CG PHE B 24 7.635 -6.282 -11.782 1.00 25.00 C ATOM 679 CD1 PHE B 24 7.471 -6.715 -10.467 1.00 25.00 C ATOM 680 CD2 PHE B 24 6.873 -6.864 -12.815 1.00 25.00 C ATOM 681 CE1 PHE B 24 6.542 -7.748 -10.144 1.00 25.00 C ATOM 682 CE2 PHE B 24 5.973 -7.924 -12.512 1.00 25.00 C ATOM 683 CZ PHE B 24 5.798 -8.351 -11.184 1.00 25.00 C ATOM 0 H PHE B 24 9.603 -7.694 -12.701 1.00 25.00 H new ATOM 0 HA PHE B 24 10.653 -4.893 -12.553 1.00 25.00 H new ATOM 0 HB2 PHE B 24 8.574 -4.440 -11.285 1.00 25.00 H new ATOM 0 HB3 PHE B 24 8.358 -4.699 -13.005 1.00 25.00 H new ATOM 0 HD1 PHE B 24 8.056 -6.261 -9.681 1.00 25.00 H new ATOM 0 HD2 PHE B 24 6.971 -6.508 -13.830 1.00 25.00 H new ATOM 0 HE1 PHE B 24 6.409 -8.065 -9.120 1.00 25.00 H new ATOM 0 HE2 PHE B 24 5.421 -8.403 -13.307 1.00 25.00 H new ATOM 0 HZ PHE B 24 5.095 -9.140 -10.958 1.00 25.00 H new