USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 338 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= 0.727 K(o=1.6,f=-1.7) USER MOD Set 1.2: B 10 HIS : no HE2:sc= 0.884 K(o=1.6,f=-5.1!) USER MOD Set 2.1: A 5 GLN : amide:sc= 0.494 K(o=0.95,f=-0.93) USER MOD Set 2.2: A 15 GLN : amide:sc= 0.452 K(o=0.95,f=-0.93) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.176 USER MOD Single : A 12 SER OG : rot -160:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.0559 X(o=0.056,f=0) USER MOD Single : A 19 TYR OH : rot 67:sc= 0.678 USER MOD Single : A 21 ASN : amide:sc= -0.152 X(o=-0.15,f=0) USER MOD Single : B 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.038 X(o=-0.038,f=-0.051) USER MOD Single : B 5 HIS : no HD1:sc= -3.19! C(o=-3.2!,f=-5.7!) USER MOD Single : B 9 SER OG : rot 75:sc= 0.188 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 3.861 3.221 -5.323 1.00 25.00 N ATOM 30 CA VAL A 3 4.371 2.961 -6.670 1.00 25.00 C ATOM 31 C VAL A 3 4.276 1.466 -7.023 1.00 25.00 C ATOM 32 O VAL A 3 4.117 1.100 -8.183 1.00 25.00 O ATOM 33 CB VAL A 3 5.834 3.516 -6.816 1.00 25.00 C ATOM 34 CG1 VAL A 3 6.799 2.826 -5.841 1.00 25.00 C ATOM 35 CG2 VAL A 3 6.339 3.390 -8.258 1.00 25.00 C ATOM 0 HA VAL A 3 3.745 3.490 -7.389 1.00 25.00 H new ATOM 0 HB VAL A 3 5.802 4.575 -6.561 1.00 25.00 H new ATOM 0 HG11 VAL A 3 7.801 3.235 -5.970 1.00 25.00 H new ATOM 0 HG12 VAL A 3 6.466 2.998 -4.817 1.00 25.00 H new ATOM 0 HG13 VAL A 3 6.816 1.755 -6.042 1.00 25.00 H new ATOM 0 HG21 VAL A 3 7.354 3.783 -8.324 1.00 25.00 H new ATOM 0 HG22 VAL A 3 6.336 2.341 -8.554 1.00 25.00 H new ATOM 0 HG23 VAL A 3 5.687 3.956 -8.923 1.00 25.00 H new ATOM 45 N GLU A 4 4.313 0.597 -6.020 1.00 25.00 N ATOM 46 CA GLU A 4 4.242 -0.844 -6.261 1.00 25.00 C ATOM 47 C GLU A 4 2.844 -1.243 -6.693 1.00 25.00 C ATOM 48 O GLU A 4 2.690 -2.193 -7.443 1.00 25.00 O ATOM 49 CB GLU A 4 4.625 -1.650 -5.011 1.00 25.00 C ATOM 50 CG GLU A 4 6.134 -1.725 -4.746 1.00 25.00 C ATOM 51 CD GLU A 4 6.691 -0.450 -4.178 1.00 25.00 C ATOM 52 OE1 GLU A 4 6.053 0.316 -3.494 1.00 25.00 O ATOM 53 OE2 GLU A 4 7.925 -0.238 -4.502 1.00 25.00 O ATOM 0 H GLU A 4 4.391 0.860 -5.038 1.00 25.00 H new ATOM 0 HA GLU A 4 4.955 -1.069 -7.054 1.00 25.00 H new ATOM 0 HB2 GLU A 4 4.137 -1.206 -4.143 1.00 25.00 H new ATOM 0 HB3 GLU A 4 4.235 -2.663 -5.112 1.00 25.00 H new ATOM 0 HG2 GLU A 4 6.336 -2.544 -4.055 1.00 25.00 H new ATOM 0 HG3 GLU A 4 6.650 -1.958 -5.677 1.00 25.00 H new ATOM 61 N GLN A 5 1.842 -0.495 -6.248 1.00 25.00 N ATOM 62 CA GLN A 5 0.443 -0.785 -6.573 1.00 25.00 C ATOM 63 C GLN A 5 0.229 -0.832 -8.084 1.00 25.00 C ATOM 64 O GLN A 5 -0.530 -1.651 -8.588 1.00 25.00 O ATOM 65 CB GLN A 5 -0.452 0.301 -5.953 1.00 25.00 C ATOM 66 CG GLN A 5 -1.961 0.024 -6.021 1.00 25.00 C ATOM 67 CD GLN A 5 -2.403 -1.113 -5.117 1.00 25.00 C ATOM 68 OE1 GLN A 5 -1.646 -1.599 -4.288 1.00 25.00 O ATOM 69 NE2 GLN A 5 -3.631 -1.529 -5.265 1.00 25.00 N ATOM 0 H GLN A 5 1.970 0.325 -5.655 1.00 25.00 H new ATOM 0 HA GLN A 5 0.183 -1.762 -6.165 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -0.169 0.429 -4.908 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -0.250 1.247 -6.456 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -2.502 0.929 -5.746 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -2.234 -0.211 -7.050 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -4.234 -1.100 -5.967 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -3.988 -2.283 -4.679 1.00 25.00 H new ATOM 78 N CYS A 6 0.932 0.031 -8.802 1.00 25.00 N ATOM 79 CA CYS A 6 0.806 0.075 -10.259 1.00 25.00 C ATOM 80 C CYS A 6 1.943 -0.634 -10.983 1.00 25.00 C ATOM 81 O CYS A 6 1.867 -0.853 -12.188 1.00 25.00 O ATOM 82 CB CYS A 6 0.739 1.527 -10.724 1.00 25.00 C ATOM 83 SG CYS A 6 -0.851 2.323 -10.345 1.00 25.00 S ATOM 0 H CYS A 6 1.589 0.705 -8.410 1.00 25.00 H new ATOM 0 HA CYS A 6 -0.112 -0.456 -10.510 1.00 25.00 H new ATOM 0 HB2 CYS A 6 1.543 2.091 -10.252 1.00 25.00 H new ATOM 0 HB3 CYS A 6 0.911 1.566 -11.800 1.00 25.00 H new ATOM 88 N CYS A 7 2.998 -0.975 -10.262 1.00 25.00 N ATOM 89 CA CYS A 7 4.173 -1.589 -10.874 1.00 25.00 C ATOM 90 C CYS A 7 4.172 -3.117 -10.796 1.00 25.00 C ATOM 91 O CYS A 7 4.474 -3.786 -11.778 1.00 25.00 O ATOM 92 CB CYS A 7 5.438 -1.036 -10.206 1.00 25.00 C ATOM 93 SG CYS A 7 7.002 -1.657 -10.906 1.00 25.00 S ATOM 0 H CYS A 7 3.069 -0.839 -9.254 1.00 25.00 H new ATOM 0 HA CYS A 7 4.150 -1.334 -11.934 1.00 25.00 H new ATOM 0 HB2 CYS A 7 5.428 0.051 -10.283 1.00 25.00 H new ATOM 0 HB3 CYS A 7 5.408 -1.281 -9.144 1.00 25.00 H new ATOM 98 N THR A 8 3.848 -3.679 -9.636 1.00 25.00 N ATOM 99 CA THR A 8 3.926 -5.134 -9.457 1.00 25.00 C ATOM 100 C THR A 8 2.765 -5.842 -10.148 1.00 25.00 C ATOM 101 O THR A 8 2.831 -7.030 -10.442 1.00 25.00 O ATOM 102 CB THR A 8 3.980 -5.531 -7.949 1.00 25.00 C ATOM 103 OG1 THR A 8 4.536 -6.840 -7.824 1.00 25.00 O ATOM 104 CG2 THR A 8 2.603 -5.535 -7.292 1.00 25.00 C ATOM 0 H THR A 8 3.533 -3.163 -8.814 1.00 25.00 H new ATOM 0 HA THR A 8 4.856 -5.459 -9.924 1.00 25.00 H new ATOM 0 HB THR A 8 4.595 -4.785 -7.446 1.00 25.00 H new ATOM 0 HG1 THR A 8 4.572 -7.091 -6.877 1.00 25.00 H new ATOM 0 HG21 THR A 8 2.701 -5.818 -6.244 1.00 25.00 H new ATOM 0 HG22 THR A 8 2.165 -4.539 -7.359 1.00 25.00 H new ATOM 0 HG23 THR A 8 1.958 -6.250 -7.803 1.00 25.00 H new ATOM 112 N SER A 9 1.712 -5.093 -10.436 1.00 25.00 N ATOM 113 CA SER A 9 0.560 -5.625 -11.142 1.00 25.00 C ATOM 114 C SER A 9 -0.036 -4.471 -11.925 1.00 25.00 C ATOM 115 O SER A 9 0.638 -3.473 -12.122 1.00 25.00 O ATOM 116 CB SER A 9 -0.455 -6.237 -10.172 1.00 25.00 C ATOM 117 OG SER A 9 -1.425 -7.002 -10.870 1.00 25.00 O ATOM 0 H SER A 9 1.633 -4.107 -10.189 1.00 25.00 H new ATOM 0 HA SER A 9 0.852 -6.434 -11.812 1.00 25.00 H new ATOM 0 HB2 SER A 9 0.062 -6.869 -9.450 1.00 25.00 H new ATOM 0 HB3 SER A 9 -0.948 -5.445 -9.608 1.00 25.00 H new ATOM 0 HG SER A 9 -2.062 -7.385 -10.231 1.00 25.00 H new ATOM 123 N ILE A 10 -1.223 -4.645 -12.476 1.00 25.00 N ATOM 124 CA ILE A 10 -1.799 -3.655 -13.384 1.00 25.00 C ATOM 125 C ILE A 10 -2.923 -2.913 -12.685 1.00 25.00 C ATOM 126 O ILE A 10 -4.031 -3.424 -12.543 1.00 25.00 O ATOM 127 CB ILE A 10 -2.295 -4.320 -14.689 1.00 25.00 C ATOM 128 CG1 ILE A 10 -1.122 -5.131 -15.274 1.00 25.00 C ATOM 129 CG2 ILE A 10 -2.800 -3.242 -15.686 1.00 25.00 C ATOM 130 CD1 ILE A 10 -1.360 -5.799 -16.570 1.00 25.00 C ATOM 0 H ILE A 10 -1.812 -5.462 -12.314 1.00 25.00 H new ATOM 0 HA ILE A 10 -1.025 -2.938 -13.660 1.00 25.00 H new ATOM 0 HB ILE A 10 -3.136 -4.985 -14.491 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -0.269 -4.462 -15.387 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -0.837 -5.891 -14.546 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -3.146 -3.725 -16.600 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -3.623 -2.687 -15.235 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -1.986 -2.557 -15.924 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -0.461 -6.335 -16.873 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -2.186 -6.503 -16.470 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -1.609 -5.052 -17.324 1.00 25.00 H new ATOM 142 N CYS A 11 -2.628 -1.708 -12.220 1.00 25.00 N ATOM 143 CA CYS A 11 -3.643 -0.892 -11.579 1.00 25.00 C ATOM 144 C CYS A 11 -4.525 -0.297 -12.680 1.00 25.00 C ATOM 145 O CYS A 11 -4.083 -0.105 -13.815 1.00 25.00 O ATOM 146 CB CYS A 11 -2.995 0.203 -10.724 1.00 25.00 C ATOM 147 SG CYS A 11 -2.124 1.479 -11.684 1.00 25.00 S ATOM 0 H CYS A 11 -1.704 -1.279 -12.274 1.00 25.00 H new ATOM 0 HA CYS A 11 -4.252 -1.495 -10.906 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -3.766 0.681 -10.120 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -2.291 -0.260 -10.033 1.00 25.00 H new ATOM 152 N SER A 12 -5.784 -0.052 -12.361 1.00 25.00 N ATOM 153 CA SER A 12 -6.735 0.471 -13.335 1.00 25.00 C ATOM 154 C SER A 12 -6.680 1.993 -13.365 1.00 25.00 C ATOM 155 O SER A 12 -6.107 2.615 -12.479 1.00 25.00 O ATOM 156 CB SER A 12 -8.139 0.017 -12.948 1.00 25.00 C ATOM 157 OG SER A 12 -8.474 0.504 -11.659 1.00 25.00 O ATOM 0 H SER A 12 -6.176 -0.207 -11.432 1.00 25.00 H new ATOM 0 HA SER A 12 -6.480 0.094 -14.326 1.00 25.00 H new ATOM 0 HB2 SER A 12 -8.861 0.379 -13.680 1.00 25.00 H new ATOM 0 HB3 SER A 12 -8.193 -1.072 -12.959 1.00 25.00 H new ATOM 0 HG SER A 12 -9.208 -0.029 -11.288 1.00 25.00 H new ATOM 163 N LEU A 13 -7.335 2.600 -14.348 1.00 25.00 N ATOM 164 CA LEU A 13 -7.401 4.063 -14.436 1.00 25.00 C ATOM 165 C LEU A 13 -8.072 4.666 -13.195 1.00 25.00 C ATOM 166 O LEU A 13 -7.779 5.784 -12.804 1.00 25.00 O ATOM 167 CB LEU A 13 -8.123 4.494 -15.723 1.00 25.00 C ATOM 168 CG LEU A 13 -9.632 4.205 -15.833 1.00 25.00 C ATOM 169 CD1 LEU A 13 -10.461 5.420 -15.405 1.00 25.00 C ATOM 170 CD2 LEU A 13 -9.979 3.825 -17.269 1.00 25.00 C ATOM 0 H LEU A 13 -7.827 2.109 -15.094 1.00 25.00 H new ATOM 0 HA LEU A 13 -6.381 4.446 -14.473 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -7.978 5.567 -15.844 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -7.627 4.008 -16.563 1.00 25.00 H new ATOM 0 HG LEU A 13 -9.871 3.377 -15.165 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -11.522 5.186 -15.493 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -10.230 5.672 -14.370 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -10.222 6.268 -16.047 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -11.047 3.621 -17.343 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -9.719 4.647 -17.936 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -9.419 2.935 -17.555 1.00 25.00 H new ATOM 182 N TYR A 14 -8.955 3.903 -12.566 1.00 25.00 N ATOM 183 CA TYR A 14 -9.645 4.356 -11.363 1.00 25.00 C ATOM 184 C TYR A 14 -8.666 4.468 -10.201 1.00 25.00 C ATOM 185 O TYR A 14 -8.745 5.371 -9.388 1.00 25.00 O ATOM 186 CB TYR A 14 -10.741 3.360 -11.007 1.00 25.00 C ATOM 187 CG TYR A 14 -11.578 2.965 -12.202 1.00 25.00 C ATOM 188 CD1 TYR A 14 -12.487 3.871 -12.786 1.00 25.00 C ATOM 189 CD2 TYR A 14 -11.456 1.680 -12.764 1.00 25.00 C ATOM 190 CE1 TYR A 14 -13.254 3.500 -13.926 1.00 25.00 C ATOM 191 CE2 TYR A 14 -12.215 1.308 -13.907 1.00 25.00 C ATOM 192 CZ TYR A 14 -13.104 2.223 -14.475 1.00 25.00 C ATOM 193 OH TYR A 14 -13.830 1.861 -15.580 1.00 25.00 O ATOM 0 H TYR A 14 -9.212 2.964 -12.869 1.00 25.00 H new ATOM 0 HA TYR A 14 -10.081 5.337 -11.552 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -10.289 2.468 -10.574 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -11.387 3.793 -10.243 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -12.603 4.858 -12.363 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -10.777 0.967 -12.321 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -13.948 4.201 -14.365 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -12.105 0.322 -14.334 1.00 25.00 H new ATOM 0 HH TYR A 14 -13.605 0.941 -15.833 1.00 25.00 H new ATOM 203 N GLN A 15 -7.714 3.549 -10.154 1.00 25.00 N ATOM 204 CA GLN A 15 -6.674 3.573 -9.129 1.00 25.00 C ATOM 205 C GLN A 15 -5.727 4.739 -9.409 1.00 25.00 C ATOM 206 O GLN A 15 -5.290 5.424 -8.495 1.00 25.00 O ATOM 207 CB GLN A 15 -5.894 2.256 -9.137 1.00 25.00 C ATOM 208 CG GLN A 15 -6.739 1.028 -8.791 1.00 25.00 C ATOM 209 CD GLN A 15 -6.542 0.586 -7.357 1.00 25.00 C ATOM 210 OE1 GLN A 15 -5.482 0.102 -6.992 1.00 25.00 O ATOM 211 NE2 GLN A 15 -7.557 0.735 -6.547 1.00 25.00 N ATOM 0 H GLN A 15 -7.637 2.775 -10.814 1.00 25.00 H new ATOM 0 HA GLN A 15 -7.133 3.698 -8.149 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -5.452 2.114 -10.123 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -5.071 2.329 -8.426 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -7.792 1.254 -8.959 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -6.478 0.209 -9.461 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -8.427 1.144 -6.889 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -7.479 0.443 -5.573 1.00 25.00 H new ATOM 220 N LEU A 16 -5.452 4.973 -10.684 1.00 25.00 N ATOM 221 CA LEU A 16 -4.587 6.075 -11.119 1.00 25.00 C ATOM 222 C LEU A 16 -5.144 7.447 -10.726 1.00 25.00 C ATOM 223 O LEU A 16 -4.383 8.352 -10.430 1.00 25.00 O ATOM 224 CB LEU A 16 -4.321 6.000 -12.629 1.00 25.00 C ATOM 225 CG LEU A 16 -3.408 4.840 -13.071 1.00 25.00 C ATOM 226 CD1 LEU A 16 -3.366 4.717 -14.591 1.00 25.00 C ATOM 227 CD2 LEU A 16 -1.988 5.031 -12.561 1.00 25.00 C ATOM 0 H LEU A 16 -5.819 4.408 -11.450 1.00 25.00 H new ATOM 0 HA LEU A 16 -3.638 5.959 -10.595 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -5.276 5.909 -13.147 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -3.872 6.939 -12.951 1.00 25.00 H new ATOM 0 HG LEU A 16 -3.829 3.930 -12.644 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -2.714 3.890 -14.871 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -4.371 4.530 -14.969 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -2.983 5.643 -15.020 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -1.368 4.197 -12.889 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -1.582 5.962 -12.956 1.00 25.00 H new ATOM 0 HD23 LEU A 16 -1.995 5.071 -11.472 1.00 25.00 H new ATOM 239 N GLU A 17 -6.462 7.597 -10.706 1.00 25.00 N ATOM 240 CA GLU A 17 -7.093 8.864 -10.296 1.00 25.00 C ATOM 241 C GLU A 17 -6.657 9.335 -8.893 1.00 25.00 C ATOM 242 O GLU A 17 -6.626 10.526 -8.625 1.00 25.00 O ATOM 243 CB GLU A 17 -8.619 8.716 -10.307 1.00 25.00 C ATOM 244 CG GLU A 17 -9.246 8.722 -11.699 1.00 25.00 C ATOM 245 CD GLU A 17 -9.401 10.108 -12.258 1.00 25.00 C ATOM 246 OE1 GLU A 17 -9.698 11.069 -11.600 1.00 25.00 O ATOM 247 OE2 GLU A 17 -9.210 10.178 -13.531 1.00 25.00 O ATOM 0 H GLU A 17 -7.122 6.864 -10.967 1.00 25.00 H new ATOM 0 HA GLU A 17 -6.765 9.614 -11.015 1.00 25.00 H new ATOM 0 HB2 GLU A 17 -8.885 7.785 -9.807 1.00 25.00 H new ATOM 0 HB3 GLU A 17 -9.054 9.527 -9.723 1.00 25.00 H new ATOM 0 HG2 GLU A 17 -8.629 8.129 -12.374 1.00 25.00 H new ATOM 0 HG3 GLU A 17 -10.223 8.241 -11.655 1.00 25.00 H new ATOM 255 N ASN A 18 -6.289 8.404 -8.023 1.00 25.00 N ATOM 256 CA ASN A 18 -5.834 8.742 -6.665 1.00 25.00 C ATOM 257 C ASN A 18 -4.511 9.518 -6.657 1.00 25.00 C ATOM 258 O ASN A 18 -4.193 10.207 -5.701 1.00 25.00 O ATOM 259 CB ASN A 18 -5.675 7.475 -5.822 1.00 25.00 C ATOM 260 CG ASN A 18 -6.983 6.767 -5.592 1.00 25.00 C ATOM 261 OD1 ASN A 18 -7.913 7.324 -5.044 1.00 25.00 O ATOM 262 ND2 ASN A 18 -7.060 5.541 -6.019 1.00 25.00 N ATOM 0 H ASN A 18 -6.294 7.404 -8.226 1.00 25.00 H new ATOM 0 HA ASN A 18 -6.602 9.386 -6.237 1.00 25.00 H new ATOM 0 HB2 ASN A 18 -4.981 6.797 -6.319 1.00 25.00 H new ATOM 0 HB3 ASN A 18 -5.233 7.736 -4.860 1.00 25.00 H new ATOM 0 HD21 ASN A 18 -7.924 5.012 -5.898 1.00 25.00 H new ATOM 0 HD22 ASN A 18 -6.257 5.108 -6.475 1.00 25.00 H new ATOM 269 N TYR A 19 -3.704 9.312 -7.686 1.00 25.00 N ATOM 270 CA TYR A 19 -2.368 9.907 -7.777 1.00 25.00 C ATOM 271 C TYR A 19 -2.439 11.365 -8.245 1.00 25.00 C ATOM 272 O TYR A 19 -1.417 12.049 -8.332 1.00 25.00 O ATOM 273 CB TYR A 19 -1.540 9.146 -8.801 1.00 25.00 C ATOM 274 CG TYR A 19 -1.213 7.722 -8.416 1.00 25.00 C ATOM 275 CD1 TYR A 19 -2.204 6.720 -8.434 1.00 25.00 C ATOM 276 CD2 TYR A 19 0.095 7.361 -8.047 1.00 25.00 C ATOM 277 CE1 TYR A 19 -1.903 5.396 -8.083 1.00 25.00 C ATOM 278 CE2 TYR A 19 0.404 6.026 -7.701 1.00 25.00 C ATOM 279 CZ TYR A 19 -0.607 5.051 -7.721 1.00 25.00 C ATOM 280 OH TYR A 19 -0.353 3.748 -7.376 1.00 25.00 O ATOM 0 H TYR A 19 -3.951 8.728 -8.485 1.00 25.00 H new ATOM 0 HA TYR A 19 -1.920 9.859 -6.784 1.00 25.00 H new ATOM 0 HB2 TYR A 19 -2.078 9.137 -9.749 1.00 25.00 H new ATOM 0 HB3 TYR A 19 -0.608 9.686 -8.968 1.00 25.00 H new ATOM 0 HD1 TYR A 19 -3.213 6.976 -8.723 1.00 25.00 H new ATOM 0 HD2 TYR A 19 0.871 8.112 -8.028 1.00 25.00 H new ATOM 0 HE1 TYR A 19 -2.679 4.645 -8.094 1.00 25.00 H new ATOM 0 HE2 TYR A 19 1.412 5.757 -7.423 1.00 25.00 H new ATOM 0 HH TYR A 19 -0.460 3.174 -8.163 1.00 25.00 H new ATOM 290 N CYS A 20 -3.624 11.805 -8.651 1.00 25.00 N ATOM 291 CA CYS A 20 -3.786 13.138 -9.224 1.00 25.00 C ATOM 292 C CYS A 20 -3.693 14.221 -8.153 1.00 25.00 C ATOM 293 O CYS A 20 -4.040 14.019 -6.997 1.00 25.00 O ATOM 294 CB CYS A 20 -5.126 13.250 -9.957 1.00 25.00 C ATOM 295 SG CYS A 20 -5.373 12.011 -11.278 1.00 25.00 S ATOM 0 H CYS A 20 -4.485 11.261 -8.595 1.00 25.00 H new ATOM 0 HA CYS A 20 -2.974 13.288 -9.935 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -5.933 13.153 -9.230 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -5.206 14.247 -10.391 1.00 25.00 H new ATOM 300 N ASN A 21 -3.221 15.399 -8.567 1.00 25.00 N ATOM 301 CA ASN A 21 -3.048 16.555 -7.677 1.00 25.00 C ATOM 302 C ASN A 21 -4.295 17.439 -7.617 1.00 25.00 C ATOM 303 O ASN A 21 -4.818 17.774 -6.582 1.00 25.00 O ATOM 304 CB ASN A 21 -1.787 17.361 -8.056 1.00 25.00 C ATOM 305 CG ASN A 21 -1.332 18.227 -6.912 1.00 25.00 C ATOM 306 OD1 ASN A 21 -0.405 17.937 -6.202 1.00 25.00 O ATOM 307 ND2 ASN A 21 -1.991 19.361 -6.721 1.00 25.00 N ATOM 308 OXT ASN A 21 -4.749 17.834 -8.777 1.00 25.00 O ATOM 0 H ASN A 21 -2.946 15.581 -9.532 1.00 25.00 H new ATOM 0 HA ASN A 21 -2.904 16.166 -6.669 1.00 25.00 H new ATOM 0 HB2 ASN A 21 -0.987 16.678 -8.339 1.00 25.00 H new ATOM 0 HB3 ASN A 21 -1.997 17.983 -8.926 1.00 25.00 H new ATOM 0 HD21 ASN A 21 -1.713 19.992 -5.970 1.00 25.00 H new ATOM 0 HD22 ASN A 21 -2.776 19.603 -7.326 1.00 25.00 H new ATOM 317 N PHE B 1 -8.498 1.430 -22.645 1.00 25.00 N ATOM 318 CA PHE B 1 -7.234 1.514 -21.859 1.00 25.00 C ATOM 319 C PHE B 1 -6.435 0.233 -22.029 1.00 25.00 C ATOM 320 O PHE B 1 -6.960 -0.841 -21.786 1.00 25.00 O ATOM 321 CB PHE B 1 -7.572 1.731 -20.378 1.00 25.00 C ATOM 322 CG PHE B 1 -6.400 2.185 -19.547 1.00 25.00 C ATOM 323 CD1 PHE B 1 -5.559 1.246 -18.919 1.00 25.00 C ATOM 324 CD2 PHE B 1 -6.146 3.560 -19.367 1.00 25.00 C ATOM 325 CE1 PHE B 1 -4.461 1.674 -18.126 1.00 25.00 C ATOM 326 CE2 PHE B 1 -5.052 3.997 -18.576 1.00 25.00 C ATOM 327 CZ PHE B 1 -4.206 3.052 -17.962 1.00 25.00 C ATOM 0 H1 PHE B 1 -9.041 2.309 -22.525 1.00 25.00 H new ATOM 0 H2 PHE B 1 -8.273 1.297 -23.652 1.00 25.00 H new ATOM 0 H3 PHE B 1 -9.064 0.625 -22.308 1.00 25.00 H new ATOM 0 HA PHE B 1 -6.635 2.351 -22.219 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -8.368 2.471 -20.301 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -7.961 0.801 -19.964 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -5.751 0.190 -19.042 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -6.791 4.288 -19.836 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -3.822 0.945 -17.649 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -4.868 5.053 -18.445 1.00 25.00 H new ATOM 0 HZ PHE B 1 -3.366 3.381 -17.368 1.00 25.00 H new ATOM 339 N VAL B 2 -5.192 0.327 -22.482 1.00 25.00 N ATOM 340 CA VAL B 2 -4.371 -0.869 -22.696 1.00 25.00 C ATOM 341 C VAL B 2 -3.719 -1.236 -21.363 1.00 25.00 C ATOM 342 O VAL B 2 -3.311 -0.356 -20.603 1.00 25.00 O ATOM 343 CB VAL B 2 -3.300 -0.634 -23.826 1.00 25.00 C ATOM 344 CG1 VAL B 2 -2.257 0.428 -23.427 1.00 25.00 C ATOM 345 CG2 VAL B 2 -2.600 -1.948 -24.202 1.00 25.00 C ATOM 0 H VAL B 2 -4.729 1.207 -22.708 1.00 25.00 H new ATOM 0 HA VAL B 2 -4.994 -1.695 -23.038 1.00 25.00 H new ATOM 0 HB VAL B 2 -3.838 -0.258 -24.696 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -1.539 0.556 -24.237 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -2.759 1.376 -23.234 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -1.734 0.104 -22.527 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -1.865 -1.758 -24.984 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -2.099 -2.357 -23.325 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -3.339 -2.663 -24.564 1.00 25.00 H new ATOM 355 N ASN B 3 -3.657 -2.522 -21.050 1.00 25.00 N ATOM 356 CA ASN B 3 -3.033 -2.947 -19.805 1.00 25.00 C ATOM 357 C ASN B 3 -1.531 -2.984 -19.965 1.00 25.00 C ATOM 358 O ASN B 3 -1.008 -3.425 -20.981 1.00 25.00 O ATOM 359 CB ASN B 3 -3.514 -4.327 -19.340 1.00 25.00 C ATOM 360 CG ASN B 3 -3.152 -5.436 -20.295 1.00 25.00 C ATOM 361 OD1 ASN B 3 -2.112 -6.050 -20.173 1.00 25.00 O ATOM 362 ND2 ASN B 3 -4.035 -5.732 -21.207 1.00 25.00 N ATOM 0 H ASN B 3 -4.024 -3.278 -21.629 1.00 25.00 H new ATOM 0 HA ASN B 3 -3.323 -2.219 -19.048 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -3.084 -4.544 -18.362 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -4.596 -4.304 -19.214 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -3.864 -6.504 -21.851 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -4.897 -5.191 -21.277 1.00 25.00 H new ATOM 369 N GLN B 4 -0.850 -2.501 -18.945 1.00 25.00 N ATOM 370 CA GLN B 4 0.593 -2.582 -18.860 1.00 25.00 C ATOM 371 C GLN B 4 0.923 -2.399 -17.390 1.00 25.00 C ATOM 372 O GLN B 4 0.257 -1.637 -16.695 1.00 25.00 O ATOM 373 CB GLN B 4 1.260 -1.488 -19.713 1.00 25.00 C ATOM 374 CG GLN B 4 0.717 -0.091 -19.457 1.00 25.00 C ATOM 375 CD GLN B 4 1.327 0.950 -20.364 1.00 25.00 C ATOM 376 OE1 GLN B 4 2.507 1.271 -20.264 1.00 25.00 O ATOM 377 NE2 GLN B 4 0.528 1.499 -21.242 1.00 25.00 N ATOM 0 H GLN B 4 -1.286 -2.038 -18.147 1.00 25.00 H new ATOM 0 HA GLN B 4 0.964 -3.533 -19.241 1.00 25.00 H new ATOM 0 HB2 GLN B 4 2.332 -1.492 -19.518 1.00 25.00 H new ATOM 0 HB3 GLN B 4 1.127 -1.731 -20.767 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -0.364 -0.096 -19.593 1.00 25.00 H new ATOM 0 HG3 GLN B 4 0.906 0.183 -18.419 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -0.448 1.207 -21.296 1.00 25.00 H new ATOM 0 HE22 GLN B 4 0.881 2.219 -21.872 1.00 25.00 H new ATOM 386 N HIS B 5 1.966 -3.055 -16.925 1.00 25.00 N ATOM 387 CA HIS B 5 2.514 -2.731 -15.605 1.00 25.00 C ATOM 388 C HIS B 5 3.141 -1.344 -15.739 1.00 25.00 C ATOM 389 O HIS B 5 3.726 -1.025 -16.776 1.00 25.00 O ATOM 390 CB HIS B 5 3.561 -3.756 -15.159 1.00 25.00 C ATOM 391 CG HIS B 5 2.995 -5.118 -14.913 1.00 25.00 C ATOM 392 ND1 HIS B 5 1.957 -5.363 -14.032 1.00 25.00 N ATOM 393 CD2 HIS B 5 3.297 -6.334 -15.425 1.00 25.00 C ATOM 394 CE1 HIS B 5 1.663 -6.661 -14.067 1.00 25.00 C ATOM 395 NE2 HIS B 5 2.466 -7.256 -14.888 1.00 25.00 N ATOM 0 H HIS B 5 2.450 -3.803 -17.422 1.00 25.00 H new ATOM 0 HA HIS B 5 1.731 -2.750 -14.847 1.00 25.00 H new ATOM 0 HB2 HIS B 5 4.337 -3.826 -15.921 1.00 25.00 H new ATOM 0 HB3 HIS B 5 4.041 -3.400 -14.247 1.00 25.00 H new ATOM 0 HD2 HIS B 5 4.076 -6.535 -16.146 1.00 25.00 H new ATOM 0 HE1 HIS B 5 0.879 -7.141 -13.500 1.00 25.00 H new ATOM 0 HE2 HIS B 5 2.472 -8.255 -15.096 1.00 25.00 H new ATOM 404 N LEU B 6 2.985 -0.509 -14.727 1.00 25.00 N ATOM 405 CA LEU B 6 3.439 0.877 -14.786 1.00 25.00 C ATOM 406 C LEU B 6 4.460 1.170 -13.696 1.00 25.00 C ATOM 407 O LEU B 6 4.117 1.337 -12.530 1.00 25.00 O ATOM 408 CB LEU B 6 2.234 1.802 -14.610 1.00 25.00 C ATOM 409 CG LEU B 6 1.177 1.789 -15.722 1.00 25.00 C ATOM 410 CD1 LEU B 6 -0.060 2.545 -15.257 1.00 25.00 C ATOM 411 CD2 LEU B 6 1.727 2.422 -16.996 1.00 25.00 C ATOM 0 H LEU B 6 2.543 -0.766 -13.844 1.00 25.00 H new ATOM 0 HA LEU B 6 3.914 1.046 -15.753 1.00 25.00 H new ATOM 0 HB2 LEU B 6 1.742 1.543 -13.672 1.00 25.00 H new ATOM 0 HB3 LEU B 6 2.603 2.822 -14.505 1.00 25.00 H new ATOM 0 HG LEU B 6 0.911 0.755 -15.941 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -0.811 2.536 -16.047 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -0.465 2.066 -14.366 1.00 25.00 H new ATOM 0 HD13 LEU B 6 0.209 3.575 -15.025 1.00 25.00 H new ATOM 0 HD21 LEU B 6 0.962 2.403 -17.772 1.00 25.00 H new ATOM 0 HD22 LEU B 6 2.014 3.454 -16.795 1.00 25.00 H new ATOM 0 HD23 LEU B 6 2.599 1.862 -17.333 1.00 25.00 H new ATOM 423 N CYS B 7 5.717 1.270 -14.095 1.00 25.00 N ATOM 424 CA CYS B 7 6.807 1.550 -13.165 1.00 25.00 C ATOM 425 C CYS B 7 7.592 2.759 -13.663 1.00 25.00 C ATOM 426 O CYS B 7 7.762 2.929 -14.871 1.00 25.00 O ATOM 427 CB CYS B 7 7.741 0.338 -13.100 1.00 25.00 C ATOM 428 SG CYS B 7 6.878 -1.255 -12.894 1.00 25.00 S ATOM 0 H CYS B 7 6.013 1.161 -15.065 1.00 25.00 H new ATOM 0 HA CYS B 7 6.401 1.755 -12.175 1.00 25.00 H new ATOM 0 HB2 CYS B 7 8.336 0.302 -14.013 1.00 25.00 H new ATOM 0 HB3 CYS B 7 8.436 0.472 -12.271 1.00 25.00 H new ATOM 433 N GLY B 8 8.093 3.580 -12.748 1.00 25.00 N ATOM 434 CA GLY B 8 8.918 4.713 -13.142 1.00 25.00 C ATOM 435 C GLY B 8 8.232 5.641 -14.125 1.00 25.00 C ATOM 436 O GLY B 8 7.068 5.994 -13.961 1.00 25.00 O ATOM 0 H GLY B 8 7.945 3.485 -11.743 1.00 25.00 H new ATOM 0 HA2 GLY B 8 9.196 5.278 -12.252 1.00 25.00 H new ATOM 0 HA3 GLY B 8 9.842 4.344 -13.586 1.00 25.00 H new ATOM 440 N SER B 9 8.945 5.998 -15.183 1.00 25.00 N ATOM 441 CA SER B 9 8.433 6.893 -16.218 1.00 25.00 C ATOM 442 C SER B 9 7.167 6.386 -16.911 1.00 25.00 C ATOM 443 O SER B 9 6.359 7.181 -17.369 1.00 25.00 O ATOM 444 CB SER B 9 9.530 7.099 -17.257 1.00 25.00 C ATOM 445 OG SER B 9 10.677 6.345 -16.886 1.00 25.00 O ATOM 0 H SER B 9 9.898 5.676 -15.351 1.00 25.00 H new ATOM 0 HA SER B 9 8.154 7.825 -15.727 1.00 25.00 H new ATOM 0 HB2 SER B 9 9.178 6.787 -18.240 1.00 25.00 H new ATOM 0 HB3 SER B 9 9.784 8.157 -17.330 1.00 25.00 H new ATOM 0 HG SER B 9 10.517 5.395 -17.068 1.00 25.00 H new ATOM 451 N HIS B 10 6.961 5.075 -16.966 1.00 25.00 N ATOM 452 CA HIS B 10 5.732 4.542 -17.568 1.00 25.00 C ATOM 453 C HIS B 10 4.524 5.006 -16.763 1.00 25.00 C ATOM 454 O HIS B 10 3.507 5.382 -17.330 1.00 25.00 O ATOM 455 CB HIS B 10 5.750 3.009 -17.622 1.00 25.00 C ATOM 456 CG HIS B 10 6.131 2.458 -18.961 1.00 25.00 C ATOM 457 ND1 HIS B 10 5.203 1.956 -19.879 1.00 25.00 N ATOM 458 CD2 HIS B 10 7.336 2.301 -19.569 1.00 25.00 C ATOM 459 CE1 HIS B 10 5.851 1.535 -20.955 1.00 25.00 C ATOM 460 NE2 HIS B 10 7.132 1.733 -20.791 1.00 25.00 N ATOM 0 H HIS B 10 7.609 4.371 -16.612 1.00 25.00 H new ATOM 0 HA HIS B 10 5.669 4.917 -18.589 1.00 25.00 H new ATOM 0 HB2 HIS B 10 6.449 2.636 -16.873 1.00 25.00 H new ATOM 0 HB3 HIS B 10 4.763 2.633 -17.352 1.00 25.00 H new ATOM 0 HD1 HIS B 10 4.193 1.920 -19.742 1.00 25.00 H new ATOM 0 HD2 HIS B 10 8.294 2.579 -19.154 1.00 25.00 H new ATOM 0 HE1 HIS B 10 5.393 1.097 -21.830 1.00 25.00 H new ATOM 469 N LEU B 11 4.654 5.001 -15.443 1.00 25.00 N ATOM 470 CA LEU B 11 3.568 5.437 -14.569 1.00 25.00 C ATOM 471 C LEU B 11 3.319 6.924 -14.764 1.00 25.00 C ATOM 472 O LEU B 11 2.186 7.354 -14.886 1.00 25.00 O ATOM 473 CB LEU B 11 3.919 5.137 -13.101 1.00 25.00 C ATOM 474 CG LEU B 11 2.862 5.490 -12.040 1.00 25.00 C ATOM 475 CD1 LEU B 11 1.530 4.827 -12.318 1.00 25.00 C ATOM 476 CD2 LEU B 11 3.357 5.061 -10.662 1.00 25.00 C ATOM 0 H LEU B 11 5.497 4.701 -14.953 1.00 25.00 H new ATOM 0 HA LEU B 11 2.659 4.892 -14.825 1.00 25.00 H new ATOM 0 HB2 LEU B 11 4.140 4.073 -13.017 1.00 25.00 H new ATOM 0 HB3 LEU B 11 4.836 5.673 -12.856 1.00 25.00 H new ATOM 0 HG LEU B 11 2.713 6.569 -12.074 1.00 25.00 H new ATOM 0 HD11 LEU B 11 0.816 5.106 -11.543 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.157 5.153 -13.289 1.00 25.00 H new ATOM 0 HD13 LEU B 11 1.656 3.744 -12.323 1.00 25.00 H new ATOM 0 HD21 LEU B 11 2.607 5.312 -9.912 1.00 25.00 H new ATOM 0 HD22 LEU B 11 3.530 3.985 -10.656 1.00 25.00 H new ATOM 0 HD23 LEU B 11 4.288 5.579 -10.432 1.00 25.00 H new ATOM 488 N VAL B 12 4.393 7.691 -14.852 1.00 25.00 N ATOM 489 CA VAL B 12 4.303 9.137 -15.053 1.00 25.00 C ATOM 490 C VAL B 12 3.566 9.467 -16.359 1.00 25.00 C ATOM 491 O VAL B 12 2.681 10.313 -16.381 1.00 25.00 O ATOM 492 CB VAL B 12 5.739 9.753 -15.069 1.00 25.00 C ATOM 493 CG1 VAL B 12 5.714 11.241 -15.378 1.00 25.00 C ATOM 494 CG2 VAL B 12 6.427 9.517 -13.711 1.00 25.00 C ATOM 0 H VAL B 12 5.347 7.337 -14.787 1.00 25.00 H new ATOM 0 HA VAL B 12 3.734 9.569 -14.230 1.00 25.00 H new ATOM 0 HB VAL B 12 6.301 9.257 -15.860 1.00 25.00 H new ATOM 0 HG11 VAL B 12 6.732 11.629 -15.379 1.00 25.00 H new ATOM 0 HG12 VAL B 12 5.263 11.402 -16.357 1.00 25.00 H new ATOM 0 HG13 VAL B 12 5.129 11.760 -14.619 1.00 25.00 H new ATOM 0 HG21 VAL B 12 7.427 9.949 -13.730 1.00 25.00 H new ATOM 0 HG22 VAL B 12 5.843 9.988 -12.920 1.00 25.00 H new ATOM 0 HG23 VAL B 12 6.498 8.446 -13.520 1.00 25.00 H new ATOM 504 N GLU B 13 3.905 8.781 -17.440 1.00 25.00 N ATOM 505 CA GLU B 13 3.270 9.041 -18.733 1.00 25.00 C ATOM 506 C GLU B 13 1.794 8.660 -18.722 1.00 25.00 C ATOM 507 O GLU B 13 0.973 9.307 -19.362 1.00 25.00 O ATOM 508 CB GLU B 13 3.993 8.270 -19.838 1.00 25.00 C ATOM 509 CG GLU B 13 5.360 8.854 -20.183 1.00 25.00 C ATOM 510 CD GLU B 13 5.266 10.258 -20.706 1.00 25.00 C ATOM 511 OE1 GLU B 13 4.653 10.563 -21.680 1.00 25.00 O ATOM 512 OE2 GLU B 13 5.901 11.119 -19.992 1.00 25.00 O ATOM 0 H GLU B 13 4.610 8.044 -17.453 1.00 25.00 H new ATOM 0 HA GLU B 13 3.341 10.111 -18.926 1.00 25.00 H new ATOM 0 HB2 GLU B 13 4.116 7.233 -19.527 1.00 25.00 H new ATOM 0 HB3 GLU B 13 3.372 8.263 -20.734 1.00 25.00 H new ATOM 0 HG2 GLU B 13 5.992 8.841 -19.295 1.00 25.00 H new ATOM 0 HG3 GLU B 13 5.844 8.223 -20.928 1.00 25.00 H new ATOM 520 N ALA B 14 1.454 7.621 -17.977 1.00 25.00 N ATOM 521 CA ALA B 14 0.067 7.185 -17.892 1.00 25.00 C ATOM 522 C ALA B 14 -0.736 8.211 -17.096 1.00 25.00 C ATOM 523 O ALA B 14 -1.882 8.513 -17.418 1.00 25.00 O ATOM 524 CB ALA B 14 -0.004 5.817 -17.225 1.00 25.00 C ATOM 0 H ALA B 14 2.111 7.068 -17.427 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.355 7.103 -18.894 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.044 5.496 -17.164 1.00 25.00 H new ATOM 0 HB2 ALA B 14 0.565 5.096 -17.812 1.00 25.00 H new ATOM 0 HB3 ALA B 14 0.416 5.879 -16.221 1.00 25.00 H new ATOM 530 N LEU B 15 -0.123 8.732 -16.047 1.00 25.00 N ATOM 531 CA LEU B 15 -0.781 9.685 -15.166 1.00 25.00 C ATOM 532 C LEU B 15 -1.088 11.008 -15.841 1.00 25.00 C ATOM 533 O LEU B 15 -2.112 11.617 -15.545 1.00 25.00 O ATOM 534 CB LEU B 15 0.081 9.924 -13.930 1.00 25.00 C ATOM 535 CG LEU B 15 0.010 8.812 -12.876 1.00 25.00 C ATOM 536 CD1 LEU B 15 1.065 9.000 -11.791 1.00 25.00 C ATOM 537 CD2 LEU B 15 -1.359 8.812 -12.256 1.00 25.00 C ATOM 0 H LEU B 15 0.837 8.510 -15.782 1.00 25.00 H new ATOM 0 HA LEU B 15 -1.738 9.246 -14.884 1.00 25.00 H new ATOM 0 HB2 LEU B 15 1.118 10.043 -14.244 1.00 25.00 H new ATOM 0 HB3 LEU B 15 -0.222 10.864 -13.468 1.00 25.00 H new ATOM 0 HG LEU B 15 0.204 7.858 -13.367 1.00 25.00 H new ATOM 0 HD11 LEU B 15 0.985 8.194 -11.062 1.00 25.00 H new ATOM 0 HD12 LEU B 15 2.057 8.984 -12.242 1.00 25.00 H new ATOM 0 HD13 LEU B 15 0.908 9.957 -11.293 1.00 25.00 H new ATOM 0 HD21 LEU B 15 -1.418 8.024 -11.505 1.00 25.00 H new ATOM 0 HD22 LEU B 15 -1.545 9.777 -11.785 1.00 25.00 H new ATOM 0 HD23 LEU B 15 -2.108 8.635 -13.028 1.00 25.00 H new ATOM 549 N TYR B 16 -0.265 11.418 -16.797 1.00 25.00 N ATOM 550 CA TYR B 16 -0.548 12.640 -17.557 1.00 25.00 C ATOM 551 C TYR B 16 -1.912 12.534 -18.224 1.00 25.00 C ATOM 552 O TYR B 16 -2.683 13.482 -18.226 1.00 25.00 O ATOM 553 CB TYR B 16 0.511 12.878 -18.640 1.00 25.00 C ATOM 554 CG TYR B 16 1.707 13.671 -18.166 1.00 25.00 C ATOM 555 CD1 TYR B 16 1.586 15.045 -17.868 1.00 25.00 C ATOM 556 CD2 TYR B 16 2.970 13.065 -18.021 1.00 25.00 C ATOM 557 CE1 TYR B 16 2.706 15.798 -17.423 1.00 25.00 C ATOM 558 CE2 TYR B 16 4.096 13.818 -17.585 1.00 25.00 C ATOM 559 CZ TYR B 16 3.947 15.175 -17.285 1.00 25.00 C ATOM 560 OH TYR B 16 5.025 15.905 -16.855 1.00 25.00 O ATOM 0 H TYR B 16 0.592 10.935 -17.066 1.00 25.00 H new ATOM 0 HA TYR B 16 -0.534 13.475 -16.857 1.00 25.00 H new ATOM 0 HB2 TYR B 16 0.853 11.914 -19.017 1.00 25.00 H new ATOM 0 HB3 TYR B 16 0.049 13.402 -19.477 1.00 25.00 H new ATOM 0 HD1 TYR B 16 0.628 15.531 -17.980 1.00 25.00 H new ATOM 0 HD2 TYR B 16 3.086 12.015 -18.244 1.00 25.00 H new ATOM 0 HE1 TYR B 16 2.597 16.848 -17.193 1.00 25.00 H new ATOM 0 HE2 TYR B 16 5.061 13.343 -17.486 1.00 25.00 H new ATOM 0 HH TYR B 16 5.815 15.327 -16.810 1.00 25.00 H new ATOM 570 N LEU B 17 -2.215 11.369 -18.773 1.00 25.00 N ATOM 571 CA LEU B 17 -3.493 11.170 -19.446 1.00 25.00 C ATOM 572 C LEU B 17 -4.671 11.095 -18.486 1.00 25.00 C ATOM 573 O LEU B 17 -5.730 11.648 -18.752 1.00 25.00 O ATOM 574 CB LEU B 17 -3.472 9.871 -20.238 1.00 25.00 C ATOM 575 CG LEU B 17 -2.418 9.734 -21.350 1.00 25.00 C ATOM 576 CD1 LEU B 17 -2.427 8.297 -21.873 1.00 25.00 C ATOM 577 CD2 LEU B 17 -2.677 10.709 -22.499 1.00 25.00 C ATOM 0 H LEU B 17 -1.603 10.553 -18.768 1.00 25.00 H new ATOM 0 HA LEU B 17 -3.624 12.037 -20.093 1.00 25.00 H new ATOM 0 HB2 LEU B 17 -3.328 9.051 -19.535 1.00 25.00 H new ATOM 0 HB3 LEU B 17 -4.455 9.736 -20.688 1.00 25.00 H new ATOM 0 HG LEU B 17 -1.442 9.976 -20.930 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -1.682 8.192 -22.662 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -2.192 7.612 -21.059 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -3.414 8.061 -22.272 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -1.911 10.581 -23.264 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -3.658 10.510 -22.931 1.00 25.00 H new ATOM 0 HD23 LEU B 17 -2.647 11.731 -22.122 1.00 25.00 H new ATOM 589 N VAL B 18 -4.512 10.347 -17.405 1.00 25.00 N ATOM 590 CA VAL B 18 -5.630 10.094 -16.489 1.00 25.00 C ATOM 591 C VAL B 18 -5.970 11.345 -15.695 1.00 25.00 C ATOM 592 O VAL B 18 -7.140 11.664 -15.483 1.00 25.00 O ATOM 593 CB VAL B 18 -5.306 8.921 -15.515 1.00 25.00 C ATOM 594 CG1 VAL B 18 -6.466 8.676 -14.534 1.00 25.00 C ATOM 595 CG2 VAL B 18 -5.042 7.642 -16.314 1.00 25.00 C ATOM 0 H VAL B 18 -3.633 9.906 -17.136 1.00 25.00 H new ATOM 0 HA VAL B 18 -6.493 9.813 -17.093 1.00 25.00 H new ATOM 0 HB VAL B 18 -4.419 9.193 -14.943 1.00 25.00 H new ATOM 0 HG11 VAL B 18 -6.211 7.852 -13.867 1.00 25.00 H new ATOM 0 HG12 VAL B 18 -6.642 9.577 -13.946 1.00 25.00 H new ATOM 0 HG13 VAL B 18 -7.368 8.425 -15.092 1.00 25.00 H new ATOM 0 HG21 VAL B 18 -4.816 6.825 -15.629 1.00 25.00 H new ATOM 0 HG22 VAL B 18 -5.926 7.390 -16.900 1.00 25.00 H new ATOM 0 HG23 VAL B 18 -4.196 7.799 -16.983 1.00 25.00 H new ATOM 605 N CYS B 19 -4.953 12.065 -15.261 1.00 25.00 N ATOM 606 CA CYS B 19 -5.179 13.262 -14.470 1.00 25.00 C ATOM 607 C CYS B 19 -5.438 14.481 -15.344 1.00 25.00 C ATOM 608 O CYS B 19 -6.061 15.448 -14.889 1.00 25.00 O ATOM 609 CB CYS B 19 -3.991 13.506 -13.549 1.00 25.00 C ATOM 610 SG CYS B 19 -3.698 12.101 -12.426 1.00 25.00 S ATOM 0 H CYS B 19 -3.973 11.847 -15.439 1.00 25.00 H new ATOM 0 HA CYS B 19 -6.074 13.102 -13.869 1.00 25.00 H new ATOM 0 HB2 CYS B 19 -3.098 13.683 -14.148 1.00 25.00 H new ATOM 0 HB3 CYS B 19 -4.166 14.408 -12.963 1.00 25.00 H new ATOM 615 N GLY B 20 -4.985 14.448 -16.591 1.00 25.00 N ATOM 616 CA GLY B 20 -5.159 15.600 -17.458 1.00 25.00 C ATOM 617 C GLY B 20 -4.498 16.841 -16.885 1.00 25.00 C ATOM 618 O GLY B 20 -3.418 16.787 -16.293 1.00 25.00 O ATOM 0 H GLY B 20 -4.505 13.654 -17.015 1.00 25.00 H new ATOM 0 HA2 GLY B 20 -4.737 15.384 -18.439 1.00 25.00 H new ATOM 0 HA3 GLY B 20 -6.223 15.789 -17.603 1.00 25.00 H new ATOM 622 N GLU B 21 -5.173 17.972 -17.030 1.00 25.00 N ATOM 623 CA GLU B 21 -4.664 19.269 -16.576 1.00 25.00 C ATOM 624 C GLU B 21 -4.566 19.403 -15.050 1.00 25.00 C ATOM 625 O GLU B 21 -3.989 20.361 -14.554 1.00 25.00 O ATOM 626 CB GLU B 21 -5.567 20.401 -17.101 1.00 25.00 C ATOM 627 CG GLU B 21 -5.636 20.524 -18.639 1.00 25.00 C ATOM 628 CD GLU B 21 -6.654 19.601 -19.262 1.00 25.00 C ATOM 629 OE1 GLU B 21 -7.321 18.815 -18.638 1.00 25.00 O ATOM 630 OE2 GLU B 21 -6.735 19.722 -20.549 1.00 25.00 O ATOM 0 H GLU B 21 -6.093 18.022 -17.467 1.00 25.00 H new ATOM 0 HA GLU B 21 -3.652 19.342 -16.975 1.00 25.00 H new ATOM 0 HB2 GLU B 21 -6.576 20.247 -16.719 1.00 25.00 H new ATOM 0 HB3 GLU B 21 -5.212 21.347 -16.692 1.00 25.00 H new ATOM 0 HG2 GLU B 21 -5.877 21.553 -18.905 1.00 25.00 H new ATOM 0 HG3 GLU B 21 -4.654 20.308 -19.059 1.00 25.00 H new ATOM 638 N ARG B 22 -5.125 18.454 -14.307 1.00 25.00 N ATOM 639 CA ARG B 22 -5.090 18.509 -12.835 1.00 25.00 C ATOM 640 C ARG B 22 -3.694 18.241 -12.291 1.00 25.00 C ATOM 641 O ARG B 22 -3.408 18.524 -11.128 1.00 25.00 O ATOM 642 CB ARG B 22 -6.048 17.478 -12.239 1.00 25.00 C ATOM 643 CG ARG B 22 -7.515 17.748 -12.548 1.00 25.00 C ATOM 644 CD ARG B 22 -8.391 16.622 -12.025 1.00 25.00 C ATOM 645 NE ARG B 22 -8.237 15.399 -12.832 1.00 25.00 N ATOM 646 CZ ARG B 22 -8.754 14.214 -12.531 1.00 25.00 C ATOM 647 NH1 ARG B 22 -9.439 14.003 -11.436 1.00 25.00 N ATOM 648 NH2 ARG B 22 -8.580 13.217 -13.344 1.00 25.00 N ATOM 0 H ARG B 22 -5.606 17.640 -14.688 1.00 25.00 H new ATOM 0 HA ARG B 22 -5.393 19.517 -12.549 1.00 25.00 H new ATOM 0 HB2 ARG B 22 -5.783 16.490 -12.616 1.00 25.00 H new ATOM 0 HB3 ARG B 22 -5.913 17.453 -11.158 1.00 25.00 H new ATOM 0 HG2 ARG B 22 -7.819 18.692 -12.096 1.00 25.00 H new ATOM 0 HG3 ARG B 22 -7.652 17.852 -13.624 1.00 25.00 H new ATOM 0 HD2 ARG B 22 -8.132 16.410 -10.988 1.00 25.00 H new ATOM 0 HD3 ARG B 22 -9.435 16.937 -12.035 1.00 25.00 H new ATOM 0 HE ARG B 22 -7.690 15.468 -13.690 1.00 25.00 H new ATOM 0 HH11 ARG B 22 -9.593 14.765 -10.776 1.00 25.00 H new ATOM 0 HH12 ARG B 22 -9.819 13.076 -11.243 1.00 25.00 H new ATOM 0 HH21 ARG B 22 -8.050 13.348 -14.205 1.00 25.00 H new ATOM 0 HH22 ARG B 22 -8.973 12.303 -13.121 1.00 25.00 H new ATOM 662 N GLY B 23 -2.841 17.656 -13.115 1.00 25.00 N ATOM 663 CA GLY B 23 -1.505 17.303 -12.670 1.00 25.00 C ATOM 664 C GLY B 23 -1.549 16.127 -11.717 1.00 25.00 C ATOM 665 O GLY B 23 -2.624 15.616 -11.388 1.00 25.00 O ATOM 0 H GLY B 23 -3.047 17.418 -14.085 1.00 25.00 H new ATOM 0 HA2 GLY B 23 -0.883 17.056 -13.531 1.00 25.00 H new ATOM 0 HA3 GLY B 23 -1.043 18.159 -12.178 1.00 25.00 H new ATOM 669 N PHE B 24 -0.386 15.680 -11.281 1.00 25.00 N ATOM 670 CA PHE B 24 -0.273 14.516 -10.409 1.00 25.00 C ATOM 671 C PHE B 24 1.090 14.571 -9.754 1.00 25.00 C ATOM 672 O PHE B 24 1.886 15.458 -10.060 1.00 25.00 O ATOM 673 CB PHE B 24 -0.416 13.235 -11.223 1.00 25.00 C ATOM 674 CG PHE B 24 0.615 13.081 -12.279 1.00 25.00 C ATOM 675 CD1 PHE B 24 0.398 13.597 -13.565 1.00 25.00 C ATOM 676 CD2 PHE B 24 1.806 12.396 -12.005 1.00 25.00 C ATOM 677 CE1 PHE B 24 1.365 13.443 -14.565 1.00 25.00 C ATOM 678 CE2 PHE B 24 2.772 12.225 -12.993 1.00 25.00 C ATOM 679 CZ PHE B 24 2.556 12.757 -14.287 1.00 25.00 C ATOM 0 H PHE B 24 0.508 16.110 -11.518 1.00 25.00 H new ATOM 0 HA PHE B 24 -1.060 14.522 -9.655 1.00 25.00 H new ATOM 0 HB2 PHE B 24 -0.364 12.379 -10.550 1.00 25.00 H new ATOM 0 HB3 PHE B 24 -1.403 13.217 -11.686 1.00 25.00 H new ATOM 0 HD1 PHE B 24 -0.522 14.117 -13.785 1.00 25.00 H new ATOM 0 HD2 PHE B 24 1.977 11.996 -11.016 1.00 25.00 H new ATOM 0 HE1 PHE B 24 1.194 13.852 -15.550 1.00 25.00 H new ATOM 0 HE2 PHE B 24 3.683 11.688 -12.773 1.00 25.00 H new ATOM 0 HZ PHE B 24 3.305 12.635 -15.056 1.00 25.00 H new ATOM 689 N PHE B 25 1.365 13.615 -8.885 1.00 25.00 N ATOM 690 CA PHE B 25 2.638 13.543 -8.185 1.00 25.00 C ATOM 691 C PHE B 25 3.207 12.136 -8.322 1.00 25.00 C ATOM 692 O PHE B 25 2.497 11.194 -8.669 1.00 25.00 O ATOM 693 CB PHE B 25 2.440 13.912 -6.709 1.00 25.00 C ATOM 694 CG PHE B 25 1.349 13.125 -6.033 1.00 25.00 C ATOM 695 CD1 PHE B 25 1.617 11.862 -5.470 1.00 25.00 C ATOM 696 CD2 PHE B 25 0.039 13.640 -5.967 1.00 25.00 C ATOM 697 CE1 PHE B 25 0.586 11.113 -4.852 1.00 25.00 C ATOM 698 CE2 PHE B 25 -1.000 12.901 -5.356 1.00 25.00 C ATOM 699 CZ PHE B 25 -0.725 11.632 -4.799 1.00 25.00 C ATOM 0 H PHE B 25 0.715 12.867 -8.644 1.00 25.00 H new ATOM 0 HA PHE B 25 3.343 14.251 -8.622 1.00 25.00 H new ATOM 0 HB2 PHE B 25 3.376 13.753 -6.174 1.00 25.00 H new ATOM 0 HB3 PHE B 25 2.208 14.975 -6.637 1.00 25.00 H new ATOM 0 HD1 PHE B 25 2.619 11.461 -5.510 1.00 25.00 H new ATOM 0 HD2 PHE B 25 -0.174 14.611 -6.388 1.00 25.00 H new ATOM 0 HE1 PHE B 25 0.803 10.146 -4.422 1.00 25.00 H new ATOM 0 HE2 PHE B 25 -2.001 13.305 -5.315 1.00 25.00 H new ATOM 0 HZ PHE B 25 -1.515 11.061 -4.334 1.00 25.00 H new ATOM 709 N TYR B 26 4.495 12.001 -8.053 1.00 25.00 N ATOM 710 CA TYR B 26 5.181 10.717 -8.127 1.00 25.00 C ATOM 711 C TYR B 26 6.176 10.674 -6.981 1.00 25.00 C ATOM 712 O TYR B 26 6.806 11.679 -6.674 1.00 25.00 O ATOM 713 CB TYR B 26 5.907 10.577 -9.464 1.00 25.00 C ATOM 714 CG TYR B 26 6.709 9.301 -9.553 1.00 25.00 C ATOM 715 CD1 TYR B 26 6.066 8.060 -9.724 1.00 25.00 C ATOM 716 CD2 TYR B 26 8.114 9.321 -9.443 1.00 25.00 C ATOM 717 CE1 TYR B 26 6.815 6.858 -9.778 1.00 25.00 C ATOM 718 CE2 TYR B 26 8.865 8.119 -9.507 1.00 25.00 C ATOM 719 CZ TYR B 26 8.205 6.900 -9.668 1.00 25.00 C ATOM 720 OH TYR B 26 8.930 5.734 -9.717 1.00 25.00 O ATOM 0 H TYR B 26 5.097 12.777 -7.777 1.00 25.00 H new ATOM 0 HA TYR B 26 4.469 9.895 -8.052 1.00 25.00 H new ATOM 0 HB2 TYR B 26 5.178 10.602 -10.274 1.00 25.00 H new ATOM 0 HB3 TYR B 26 6.570 11.430 -9.605 1.00 25.00 H new ATOM 0 HD1 TYR B 26 4.990 8.024 -9.815 1.00 25.00 H new ATOM 0 HD2 TYR B 26 8.625 10.263 -9.308 1.00 25.00 H new ATOM 0 HE1 TYR B 26 6.311 5.911 -9.904 1.00 25.00 H new ATOM 0 HE2 TYR B 26 9.942 8.147 -9.432 1.00 25.00 H new ATOM 0 HH TYR B 26 9.884 5.938 -9.627 1.00 25.00 H new