USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=9 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 15 GLN : amide:sc= 0.0197 X(o=0.036,f=-0.091) USER MOD Set 1.2: A 19 TYR OH : rot 176:sc= 0.0165 USER MOD Set 2.1: A 12 SER OG : rot 180:sc= 0 USER MOD Set 2.2: B 33 ASN : amide:sc= 0 K(o=0,f=-0.91) USER MOD Single : A 1 GLY N :NH3+ -126:sc= -1.24 (180deg=-1.56) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.92) 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= -0.0144 K(o=-0.014,f=-1.5) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : B 34 GLN : amide:sc= 0.316 K(o=0.32,f=-1.3) USER MOD Single : B 35 HIS : no HE2:sc= 0.153 K(o=0.15,f=-1.1) USER MOD Single : B 39 SER OG : rot 180:sc= 0 USER MOD Single : B 40 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 46 TYR OH : rot -52:sc= 0.00431 USER MOD Single : B 52 GLN : amide:sc= 0 X(o=0,f=-0.043) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.231 0.041 -2.568 1.00 25.00 N ATOM 2 CA GLY A 1 2.551 0.239 -1.962 1.00 25.00 C ATOM 3 C GLY A 1 3.475 -1.032 -2.044 1.00 25.00 C ATOM 4 O GLY A 1 3.058 -2.049 -2.510 1.00 25.00 O ATOM 0 H1 GLY A 1 1.057 0.786 -3.273 1.00 25.00 H new ATOM 0 H2 GLY A 1 1.198 -0.889 -3.032 1.00 25.00 H new ATOM 0 H3 GLY A 1 0.500 0.086 -1.830 1.00 25.00 H new ATOM 0 HA2 GLY A 1 3.048 1.073 -2.457 1.00 25.00 H new ATOM 0 HA3 GLY A 1 2.424 0.519 -0.916 1.00 25.00 H new ATOM 9 N ILE A 2 4.703 -0.922 -1.475 1.00 25.00 N ATOM 10 CA ILE A 2 5.680 -2.015 -1.525 1.00 25.00 C ATOM 11 C ILE A 2 5.139 -3.423 -1.181 1.00 25.00 C ATOM 12 O ILE A 2 5.328 -4.395 -1.894 1.00 25.00 O ATOM 13 CB ILE A 2 6.968 -1.647 -0.694 1.00 25.00 C ATOM 14 CG1 ILE A 2 8.092 -2.669 -0.831 1.00 25.00 C ATOM 15 CG2 ILE A 2 6.592 -1.461 0.836 1.00 25.00 C ATOM 16 CD1 ILE A 2 9.379 -2.302 -0.044 1.00 25.00 C ATOM 0 H ILE A 2 5.028 -0.090 -0.982 1.00 25.00 H new ATOM 0 HA ILE A 2 5.947 -2.107 -2.578 1.00 25.00 H new ATOM 0 HB ILE A 2 7.345 -0.712 -1.107 1.00 25.00 H new ATOM 0 HG12 ILE A 2 7.732 -3.638 -0.486 1.00 25.00 H new ATOM 0 HG13 ILE A 2 8.343 -2.779 -1.886 1.00 25.00 H new ATOM 0 HG21 ILE A 2 7.488 -1.207 1.403 1.00 25.00 H new ATOM 0 HG22 ILE A 2 5.860 -0.660 0.936 1.00 25.00 H new ATOM 0 HG23 ILE A 2 6.169 -2.389 1.222 1.00 25.00 H new ATOM 0 HD11 ILE A 2 10.130 -3.078 -0.193 1.00 25.00 H new ATOM 0 HD12 ILE A 2 9.766 -1.349 -0.404 1.00 25.00 H new ATOM 0 HD13 ILE A 2 9.146 -2.221 1.018 1.00 25.00 H new ATOM 28 N VAL A 3 4.517 -3.573 -0.015 1.00 25.00 N ATOM 29 CA VAL A 3 4.058 -4.876 0.427 1.00 25.00 C ATOM 30 C VAL A 3 2.807 -5.292 -0.378 1.00 25.00 C ATOM 31 O VAL A 3 2.642 -6.454 -0.663 1.00 25.00 O ATOM 32 CB VAL A 3 3.798 -4.887 1.989 1.00 25.00 C ATOM 33 CG1 VAL A 3 2.567 -3.985 2.439 1.00 25.00 C ATOM 34 CG2 VAL A 3 3.611 -6.279 2.457 1.00 25.00 C ATOM 0 H VAL A 3 4.322 -2.810 0.634 1.00 25.00 H new ATOM 0 HA VAL A 3 4.838 -5.614 0.237 1.00 25.00 H new ATOM 0 HB VAL A 3 4.681 -4.448 2.454 1.00 25.00 H new ATOM 0 HG11 VAL A 3 2.450 -4.042 3.521 1.00 25.00 H new ATOM 0 HG12 VAL A 3 2.748 -2.950 2.148 1.00 25.00 H new ATOM 0 HG13 VAL A 3 1.658 -4.344 1.957 1.00 25.00 H new ATOM 0 HG21 VAL A 3 3.433 -6.280 3.532 1.00 25.00 H new ATOM 0 HG22 VAL A 3 2.756 -6.723 1.947 1.00 25.00 H new ATOM 0 HG23 VAL A 3 4.507 -6.860 2.237 1.00 25.00 H new ATOM 44 N GLU A 4 1.981 -4.336 -0.783 1.00 25.00 N ATOM 45 CA GLU A 4 0.765 -4.609 -1.576 1.00 25.00 C ATOM 46 C GLU A 4 1.235 -5.279 -2.843 1.00 25.00 C ATOM 47 O GLU A 4 0.749 -6.306 -3.230 1.00 25.00 O ATOM 48 CB GLU A 4 0.003 -3.306 -1.931 1.00 25.00 C ATOM 49 CG GLU A 4 -0.514 -2.579 -0.719 1.00 25.00 C ATOM 50 CD GLU A 4 -1.280 -1.329 -1.054 1.00 25.00 C ATOM 51 OE1 GLU A 4 -1.968 -1.230 -1.989 1.00 25.00 O ATOM 52 OE2 GLU A 4 -1.110 -0.375 -0.204 1.00 25.00 O ATOM 0 H GLU A 4 2.125 -3.347 -0.577 1.00 25.00 H new ATOM 0 HA GLU A 4 0.076 -5.232 -1.006 1.00 25.00 H new ATOM 0 HB2 GLU A 4 0.666 -2.645 -2.489 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -0.833 -3.548 -2.587 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -1.158 -3.249 -0.150 1.00 25.00 H new ATOM 0 HG3 GLU A 4 0.326 -2.320 -0.074 1.00 25.00 H new ATOM 60 N GLN A 5 2.233 -4.707 -3.484 1.00 25.00 N ATOM 61 CA GLN A 5 2.777 -5.255 -4.717 1.00 25.00 C ATOM 62 C GLN A 5 3.454 -6.583 -4.484 1.00 25.00 C ATOM 63 O GLN A 5 3.197 -7.524 -5.193 1.00 25.00 O ATOM 64 CB GLN A 5 3.776 -4.242 -5.333 1.00 25.00 C ATOM 65 CG GLN A 5 3.103 -2.988 -5.801 1.00 25.00 C ATOM 66 CD GLN A 5 4.083 -2.029 -6.450 1.00 25.00 C ATOM 67 OE1 GLN A 5 5.089 -2.442 -7.037 1.00 25.00 O ATOM 68 NE2 GLN A 5 3.774 -0.752 -6.439 1.00 25.00 N ATOM 0 H GLN A 5 2.691 -3.852 -3.169 1.00 25.00 H new ATOM 0 HA GLN A 5 1.953 -5.427 -5.410 1.00 25.00 H new ATOM 0 HB2 GLN A 5 4.535 -3.989 -4.593 1.00 25.00 H new ATOM 0 HB3 GLN A 5 4.292 -4.709 -6.172 1.00 25.00 H new ATOM 0 HG2 GLN A 5 2.317 -3.241 -6.513 1.00 25.00 H new ATOM 0 HG3 GLN A 5 2.621 -2.497 -4.955 1.00 25.00 H new ATOM 0 HE21 GLN A 5 2.939 -0.434 -5.948 1.00 25.00 H new ATOM 0 HE22 GLN A 5 4.370 -0.079 -6.922 1.00 25.00 H new ATOM 77 N CYS A 6 4.290 -6.700 -3.460 1.00 25.00 N ATOM 78 CA CYS A 6 5.028 -7.940 -3.314 1.00 25.00 C ATOM 79 C CYS A 6 4.163 -9.118 -2.844 1.00 25.00 C ATOM 80 O CYS A 6 4.548 -10.264 -3.024 1.00 25.00 O ATOM 81 CB CYS A 6 6.277 -7.725 -2.429 1.00 25.00 C ATOM 82 SG CYS A 6 7.586 -8.952 -2.779 1.00 25.00 S ATOM 0 H CYS A 6 4.467 -5.988 -2.752 1.00 25.00 H new ATOM 0 HA CYS A 6 5.366 -8.230 -4.309 1.00 25.00 H new ATOM 0 HB2 CYS A 6 6.668 -6.721 -2.593 1.00 25.00 H new ATOM 0 HB3 CYS A 6 5.992 -7.789 -1.379 1.00 25.00 H new ATOM 87 N CYS A 7 2.983 -8.842 -2.268 1.00 25.00 N ATOM 88 CA CYS A 7 2.048 -9.904 -1.913 1.00 25.00 C ATOM 89 C CYS A 7 1.222 -10.374 -3.100 1.00 25.00 C ATOM 90 O CYS A 7 0.770 -11.533 -3.102 1.00 25.00 O ATOM 91 CB CYS A 7 1.170 -9.464 -0.749 1.00 25.00 C ATOM 92 SG CYS A 7 2.141 -9.279 0.822 1.00 25.00 S ATOM 0 H CYS A 7 2.662 -7.900 -2.043 1.00 25.00 H new ATOM 0 HA CYS A 7 2.632 -10.768 -1.596 1.00 25.00 H new ATOM 0 HB2 CYS A 7 0.692 -8.516 -0.994 1.00 25.00 H new ATOM 0 HB3 CYS A 7 0.374 -10.193 -0.599 1.00 25.00 H new ATOM 97 N THR A 8 1.023 -9.533 -4.098 1.00 25.00 N ATOM 98 CA THR A 8 0.225 -9.930 -5.293 1.00 25.00 C ATOM 99 C THR A 8 1.067 -10.288 -6.540 1.00 25.00 C ATOM 100 O THR A 8 0.661 -11.094 -7.354 1.00 25.00 O ATOM 101 CB THR A 8 -0.775 -8.821 -5.634 1.00 25.00 C ATOM 102 OG1 THR A 8 -1.726 -9.292 -6.603 1.00 25.00 O ATOM 103 CG2 THR A 8 -0.075 -7.614 -6.246 1.00 25.00 C ATOM 0 H THR A 8 1.387 -8.581 -4.127 1.00 25.00 H new ATOM 0 HA THR A 8 -0.292 -10.849 -5.018 1.00 25.00 H new ATOM 0 HB THR A 8 -1.266 -8.538 -4.703 1.00 25.00 H new ATOM 0 HG1 THR A 8 -2.361 -8.576 -6.813 1.00 25.00 H new ATOM 0 HG21 THR A 8 -0.812 -6.845 -6.477 1.00 25.00 H new ATOM 0 HG22 THR A 8 0.653 -7.218 -5.538 1.00 25.00 H new ATOM 0 HG23 THR A 8 0.435 -7.914 -7.161 1.00 25.00 H new ATOM 111 N SER A 9 2.304 -9.801 -6.612 1.00 25.00 N ATOM 112 CA SER A 9 3.232 -10.200 -7.685 1.00 25.00 C ATOM 113 C SER A 9 4.535 -10.419 -6.944 1.00 25.00 C ATOM 114 O SER A 9 4.668 -9.993 -5.834 1.00 25.00 O ATOM 115 CB SER A 9 3.410 -9.103 -8.726 1.00 25.00 C ATOM 116 OG SER A 9 2.177 -8.856 -9.336 1.00 25.00 O ATOM 0 H SER A 9 2.692 -9.132 -5.947 1.00 25.00 H new ATOM 0 HA SER A 9 2.875 -11.071 -8.234 1.00 25.00 H new ATOM 0 HB2 SER A 9 3.787 -8.195 -8.256 1.00 25.00 H new ATOM 0 HB3 SER A 9 4.146 -9.406 -9.471 1.00 25.00 H new ATOM 0 HG SER A 9 2.280 -8.150 -10.007 1.00 25.00 H new ATOM 122 N ILE A 10 5.517 -11.119 -7.531 1.00 25.00 N ATOM 123 CA ILE A 10 6.799 -11.336 -6.829 1.00 25.00 C ATOM 124 C ILE A 10 7.759 -10.168 -7.070 1.00 25.00 C ATOM 125 O ILE A 10 8.040 -9.791 -8.226 1.00 25.00 O ATOM 126 CB ILE A 10 7.454 -12.712 -7.273 1.00 25.00 C ATOM 127 CG1 ILE A 10 6.624 -13.913 -6.746 1.00 25.00 C ATOM 128 CG2 ILE A 10 8.927 -12.824 -6.719 1.00 25.00 C ATOM 129 CD1 ILE A 10 7.052 -15.306 -7.247 1.00 25.00 C ATOM 0 H ILE A 10 5.457 -11.535 -8.461 1.00 25.00 H new ATOM 0 HA ILE A 10 6.597 -11.386 -5.759 1.00 25.00 H new ATOM 0 HB ILE A 10 7.469 -12.737 -8.363 1.00 25.00 H new ATOM 0 HG12 ILE A 10 6.671 -13.911 -5.657 1.00 25.00 H new ATOM 0 HG13 ILE A 10 5.581 -13.756 -7.020 1.00 25.00 H new ATOM 0 HG21 ILE A 10 9.362 -13.773 -7.032 1.00 25.00 H new ATOM 0 HG22 ILE A 10 9.527 -12.003 -7.111 1.00 25.00 H new ATOM 0 HG23 ILE A 10 8.911 -12.774 -5.630 1.00 25.00 H new ATOM 0 HD11 ILE A 10 6.401 -16.065 -6.813 1.00 25.00 H new ATOM 0 HD12 ILE A 10 6.976 -15.341 -8.334 1.00 25.00 H new ATOM 0 HD13 ILE A 10 8.083 -15.499 -6.949 1.00 25.00 H new ATOM 141 N CYS A 11 8.275 -9.646 -5.949 1.00 25.00 N ATOM 142 CA CYS A 11 9.329 -8.625 -5.988 1.00 25.00 C ATOM 143 C CYS A 11 10.658 -9.344 -5.726 1.00 25.00 C ATOM 144 O CYS A 11 10.915 -9.870 -4.641 1.00 25.00 O ATOM 145 CB CYS A 11 9.082 -7.470 -5.000 1.00 25.00 C ATOM 146 SG CYS A 11 9.225 -7.806 -3.209 1.00 25.00 S ATOM 0 H CYS A 11 7.981 -9.912 -5.009 1.00 25.00 H new ATOM 0 HA CYS A 11 9.343 -8.142 -6.965 1.00 25.00 H new ATOM 0 HB2 CYS A 11 9.782 -6.670 -5.244 1.00 25.00 H new ATOM 0 HB3 CYS A 11 8.080 -7.084 -5.186 1.00 25.00 H new ATOM 151 N SER A 12 11.472 -9.451 -6.760 1.00 25.00 N ATOM 152 CA SER A 12 12.728 -10.146 -6.694 1.00 25.00 C ATOM 153 C SER A 12 13.864 -9.283 -6.096 1.00 25.00 C ATOM 154 O SER A 12 13.718 -8.050 -6.018 1.00 25.00 O ATOM 155 CB SER A 12 13.164 -10.490 -8.110 1.00 25.00 C ATOM 156 OG SER A 12 12.106 -11.147 -8.777 1.00 25.00 O ATOM 0 H SER A 12 11.270 -9.050 -7.676 1.00 25.00 H new ATOM 0 HA SER A 12 12.571 -11.020 -6.062 1.00 25.00 H new ATOM 0 HB2 SER A 12 13.441 -9.583 -8.648 1.00 25.00 H new ATOM 0 HB3 SER A 12 14.047 -11.129 -8.086 1.00 25.00 H new ATOM 0 HG SER A 12 12.383 -11.369 -9.691 1.00 25.00 H new ATOM 162 N LEU A 13 14.980 -9.918 -5.785 1.00 25.00 N ATOM 163 CA LEU A 13 16.172 -9.249 -5.224 1.00 25.00 C ATOM 164 C LEU A 13 16.600 -7.997 -5.978 1.00 25.00 C ATOM 165 O LEU A 13 16.820 -6.972 -5.339 1.00 25.00 O ATOM 166 CB LEU A 13 17.385 -10.222 -5.208 1.00 25.00 C ATOM 167 CG LEU A 13 18.778 -9.627 -4.784 1.00 25.00 C ATOM 168 CD1 LEU A 13 18.739 -9.204 -3.304 1.00 25.00 C ATOM 169 CD2 LEU A 13 19.901 -10.602 -5.020 1.00 25.00 C ATOM 0 H LEU A 13 15.100 -10.923 -5.911 1.00 25.00 H new ATOM 0 HA LEU A 13 15.876 -8.951 -4.218 1.00 25.00 H new ATOM 0 HB2 LEU A 13 17.149 -11.045 -4.533 1.00 25.00 H new ATOM 0 HB3 LEU A 13 17.489 -10.648 -6.206 1.00 25.00 H new ATOM 0 HG LEU A 13 18.970 -8.753 -5.406 1.00 25.00 H new ATOM 0 HD11 LEU A 13 19.707 -8.793 -3.017 1.00 25.00 H new ATOM 0 HD12 LEU A 13 17.967 -8.448 -3.162 1.00 25.00 H new ATOM 0 HD13 LEU A 13 18.515 -10.072 -2.683 1.00 25.00 H new ATOM 0 HD21 LEU A 13 20.845 -10.151 -4.714 1.00 25.00 H new ATOM 0 HD22 LEU A 13 19.726 -11.507 -4.438 1.00 25.00 H new ATOM 0 HD23 LEU A 13 19.947 -10.855 -6.079 1.00 25.00 H new ATOM 181 N TYR A 14 16.638 -8.047 -7.321 1.00 25.00 N ATOM 182 CA TYR A 14 16.993 -6.888 -8.154 1.00 25.00 C ATOM 183 C TYR A 14 16.133 -5.650 -7.848 1.00 25.00 C ATOM 184 O TYR A 14 16.617 -4.535 -7.828 1.00 25.00 O ATOM 185 CB TYR A 14 16.840 -7.288 -9.631 1.00 25.00 C ATOM 186 CG TYR A 14 17.493 -6.319 -10.582 1.00 25.00 C ATOM 187 CD1 TYR A 14 18.898 -6.286 -10.723 1.00 25.00 C ATOM 188 CD2 TYR A 14 16.753 -5.358 -11.276 1.00 25.00 C ATOM 189 CE1 TYR A 14 19.523 -5.320 -11.576 1.00 25.00 C ATOM 190 CE2 TYR A 14 17.379 -4.382 -12.113 1.00 25.00 C ATOM 191 CZ TYR A 14 18.736 -4.353 -12.213 1.00 25.00 C ATOM 192 OH TYR A 14 19.342 -3.363 -12.955 1.00 25.00 O ATOM 0 H TYR A 14 16.424 -8.889 -7.856 1.00 25.00 H new ATOM 0 HA TYR A 14 18.023 -6.610 -7.931 1.00 25.00 H new ATOM 0 HB2 TYR A 14 17.272 -8.278 -9.779 1.00 25.00 H new ATOM 0 HB3 TYR A 14 15.780 -7.364 -9.872 1.00 25.00 H new ATOM 0 HD1 TYR A 14 19.507 -6.996 -10.183 1.00 25.00 H new ATOM 0 HD2 TYR A 14 15.678 -5.352 -11.177 1.00 25.00 H new ATOM 0 HE1 TYR A 14 20.592 -5.337 -11.727 1.00 25.00 H new ATOM 0 HE2 TYR A 14 16.779 -3.672 -12.662 1.00 25.00 H new ATOM 0 HH TYR A 14 18.658 -2.772 -13.333 1.00 25.00 H new ATOM 202 N GLN A 15 14.840 -5.847 -7.581 1.00 25.00 N ATOM 203 CA GLN A 15 13.963 -4.711 -7.197 1.00 25.00 C ATOM 204 C GLN A 15 14.119 -4.343 -5.753 1.00 25.00 C ATOM 205 O GLN A 15 14.207 -3.181 -5.414 1.00 25.00 O ATOM 206 CB GLN A 15 12.487 -5.057 -7.482 1.00 25.00 C ATOM 207 CG GLN A 15 11.537 -3.830 -7.466 1.00 25.00 C ATOM 208 CD GLN A 15 10.109 -4.217 -7.451 1.00 25.00 C ATOM 209 OE1 GLN A 15 9.458 -4.212 -6.364 1.00 25.00 O ATOM 210 NE2 GLN A 15 9.567 -4.559 -8.624 1.00 25.00 N ATOM 0 H GLN A 15 14.375 -6.754 -7.619 1.00 25.00 H new ATOM 0 HA GLN A 15 14.266 -3.853 -7.798 1.00 25.00 H new ATOM 0 HB2 GLN A 15 12.420 -5.543 -8.455 1.00 25.00 H new ATOM 0 HB3 GLN A 15 12.144 -5.779 -6.741 1.00 25.00 H new ATOM 0 HG2 GLN A 15 11.753 -3.219 -6.590 1.00 25.00 H new ATOM 0 HG3 GLN A 15 11.733 -3.212 -8.342 1.00 25.00 H new ATOM 0 HE21 GLN A 15 10.135 -4.547 -9.471 1.00 25.00 H new ATOM 0 HE22 GLN A 15 8.585 -4.832 -8.672 1.00 25.00 H new ATOM 219 N LEU A 16 14.217 -5.366 -4.887 1.00 25.00 N ATOM 220 CA LEU A 16 14.270 -5.191 -3.424 1.00 25.00 C ATOM 221 C LEU A 16 15.471 -4.338 -2.994 1.00 25.00 C ATOM 222 O LEU A 16 15.365 -3.396 -2.214 1.00 25.00 O ATOM 223 CB LEU A 16 14.316 -6.560 -2.709 1.00 25.00 C ATOM 224 CG LEU A 16 14.056 -6.542 -1.176 1.00 25.00 C ATOM 225 CD1 LEU A 16 12.536 -6.230 -0.908 1.00 25.00 C ATOM 226 CD2 LEU A 16 14.457 -7.823 -0.479 1.00 25.00 C ATOM 0 H LEU A 16 14.262 -6.341 -5.182 1.00 25.00 H new ATOM 0 HA LEU A 16 13.361 -4.665 -3.132 1.00 25.00 H new ATOM 0 HB2 LEU A 16 13.579 -7.215 -3.174 1.00 25.00 H new ATOM 0 HB3 LEU A 16 15.295 -7.006 -2.885 1.00 25.00 H new ATOM 0 HG LEU A 16 14.688 -5.759 -0.756 1.00 25.00 H new ATOM 0 HD11 LEU A 16 12.351 -6.217 0.166 1.00 25.00 H new ATOM 0 HD12 LEU A 16 12.284 -5.258 -1.332 1.00 25.00 H new ATOM 0 HD13 LEU A 16 11.919 -6.999 -1.373 1.00 25.00 H new ATOM 0 HD21 LEU A 16 14.247 -7.738 0.587 1.00 25.00 H new ATOM 0 HD22 LEU A 16 13.891 -8.656 -0.895 1.00 25.00 H new ATOM 0 HD23 LEU A 16 15.523 -7.999 -0.626 1.00 25.00 H new ATOM 238 N GLU A 17 16.607 -4.635 -3.604 1.00 25.00 N ATOM 239 CA GLU A 17 17.855 -3.868 -3.410 1.00 25.00 C ATOM 240 C GLU A 17 17.660 -2.368 -3.645 1.00 25.00 C ATOM 241 O GLU A 17 18.299 -1.557 -2.997 1.00 25.00 O ATOM 242 CB GLU A 17 18.903 -4.390 -4.409 1.00 25.00 C ATOM 243 CG GLU A 17 19.490 -5.704 -3.997 1.00 25.00 C ATOM 244 CD GLU A 17 20.354 -6.289 -5.075 1.00 25.00 C ATOM 245 OE1 GLU A 17 20.134 -6.136 -6.260 1.00 25.00 O ATOM 246 OE2 GLU A 17 21.313 -7.032 -4.622 1.00 25.00 O ATOM 0 H GLU A 17 16.703 -5.416 -4.253 1.00 25.00 H new ATOM 0 HA GLU A 17 18.177 -4.003 -2.377 1.00 25.00 H new ATOM 0 HB2 GLU A 17 18.442 -4.495 -5.391 1.00 25.00 H new ATOM 0 HB3 GLU A 17 19.702 -3.655 -4.508 1.00 25.00 H new ATOM 0 HG2 GLU A 17 20.080 -5.571 -3.090 1.00 25.00 H new ATOM 0 HG3 GLU A 17 18.688 -6.401 -3.755 1.00 25.00 H new ATOM 254 N ASN A 18 16.779 -1.968 -4.578 1.00 25.00 N ATOM 255 CA ASN A 18 16.637 -0.551 -4.927 1.00 25.00 C ATOM 256 C ASN A 18 16.004 0.251 -3.821 1.00 25.00 C ATOM 257 O ASN A 18 16.038 1.470 -3.835 1.00 25.00 O ATOM 258 CB ASN A 18 15.757 -0.363 -6.160 1.00 25.00 C ATOM 259 CG ASN A 18 16.220 0.814 -7.029 1.00 25.00 C ATOM 260 OD1 ASN A 18 17.072 1.593 -6.633 1.00 25.00 O ATOM 261 ND2 ASN A 18 15.713 0.891 -8.205 1.00 25.00 N ATOM 0 H ASN A 18 16.165 -2.597 -5.095 1.00 25.00 H new ATOM 0 HA ASN A 18 17.652 -0.201 -5.113 1.00 25.00 H new ATOM 0 HB2 ASN A 18 15.767 -1.277 -6.754 1.00 25.00 H new ATOM 0 HB3 ASN A 18 14.726 -0.198 -5.847 1.00 25.00 H new ATOM 0 HD21 ASN A 18 16.020 1.623 -8.846 1.00 25.00 H new ATOM 0 HD22 ASN A 18 15.003 0.221 -8.499 1.00 25.00 H new ATOM 268 N TYR A 19 15.351 -0.440 -2.899 1.00 25.00 N ATOM 269 CA TYR A 19 14.696 0.249 -1.812 1.00 25.00 C ATOM 270 C TYR A 19 15.780 0.632 -0.778 1.00 25.00 C ATOM 271 O TYR A 19 15.562 1.461 0.116 1.00 25.00 O ATOM 272 CB TYR A 19 13.641 -0.659 -1.181 1.00 25.00 C ATOM 273 CG TYR A 19 12.423 -0.881 -2.047 1.00 25.00 C ATOM 274 CD1 TYR A 19 11.337 0.008 -2.020 1.00 25.00 C ATOM 275 CD2 TYR A 19 12.356 -2.000 -2.929 1.00 25.00 C ATOM 276 CE1 TYR A 19 10.163 -0.214 -2.826 1.00 25.00 C ATOM 277 CE2 TYR A 19 11.219 -2.243 -3.707 1.00 25.00 C ATOM 278 CZ TYR A 19 10.139 -1.343 -3.646 1.00 25.00 C ATOM 279 OH TYR A 19 8.986 -1.569 -4.428 1.00 25.00 O ATOM 0 H TYR A 19 15.264 -1.456 -2.885 1.00 25.00 H new ATOM 0 HA TYR A 19 14.190 1.146 -2.170 1.00 25.00 H new ATOM 0 HB2 TYR A 19 14.095 -1.624 -0.956 1.00 25.00 H new ATOM 0 HB3 TYR A 19 13.325 -0.226 -0.232 1.00 25.00 H new ATOM 0 HD1 TYR A 19 11.382 0.878 -1.381 1.00 25.00 H new ATOM 0 HD2 TYR A 19 13.199 -2.672 -2.997 1.00 25.00 H new ATOM 0 HE1 TYR A 19 9.329 0.471 -2.796 1.00 25.00 H new ATOM 0 HE2 TYR A 19 11.171 -3.111 -4.347 1.00 25.00 H new ATOM 0 HH TYR A 19 9.127 -2.352 -5.000 1.00 25.00 H new ATOM 289 N CYS A 20 16.941 0.063 -0.956 1.00 25.00 N ATOM 290 CA CYS A 20 18.085 0.313 -0.094 1.00 25.00 C ATOM 291 C CYS A 20 19.096 1.071 -0.921 1.00 25.00 C ATOM 292 O CYS A 20 20.288 0.886 -0.772 1.00 25.00 O ATOM 293 CB CYS A 20 18.715 -1.016 0.408 1.00 25.00 C ATOM 294 SG CYS A 20 17.734 -1.930 1.645 1.00 25.00 S ATOM 0 H CYS A 20 17.131 -0.597 -1.710 1.00 25.00 H new ATOM 0 HA CYS A 20 17.775 0.878 0.785 1.00 25.00 H new ATOM 0 HB2 CYS A 20 18.882 -1.666 -0.451 1.00 25.00 H new ATOM 0 HB3 CYS A 20 19.693 -0.796 0.836 1.00 25.00 H new ATOM 299 N ASN A 21 18.612 1.992 -1.721 1.00 25.00 N ATOM 300 CA ASN A 21 19.466 2.861 -2.487 1.00 25.00 C ATOM 301 C ASN A 21 19.535 4.257 -1.877 1.00 25.00 C ATOM 302 O ASN A 21 18.614 5.032 -1.718 1.00 25.00 O ATOM 303 CB ASN A 21 18.935 2.957 -3.951 1.00 25.00 C ATOM 304 CG ASN A 21 19.826 3.831 -4.712 1.00 25.00 C ATOM 305 OD1 ASN A 21 21.031 3.703 -4.715 1.00 25.00 O ATOM 306 ND2 ASN A 21 19.240 4.744 -5.434 1.00 25.00 N ATOM 307 OXT ASN A 21 20.735 4.587 -1.493 1.00 25.00 O ATOM 0 H ASN A 21 17.615 2.158 -1.857 1.00 25.00 H new ATOM 0 HA ASN A 21 20.471 2.439 -2.480 1.00 25.00 H new ATOM 0 HB2 ASN A 21 18.897 1.967 -4.406 1.00 25.00 H new ATOM 0 HB3 ASN A 21 17.919 3.352 -3.960 1.00 25.00 H new ATOM 0 HD21 ASN A 21 19.797 5.369 -6.017 1.00 25.00 H new ATOM 0 HD22 ASN A 21 18.224 4.834 -5.416 1.00 25.00 H new ATOM 316 N PHE B 31 18.832 -14.394 -2.903 1.00 25.00 N ATOM 317 CA PHE B 31 17.824 -15.184 -2.151 1.00 25.00 C ATOM 318 C PHE B 31 16.606 -15.711 -2.986 1.00 25.00 C ATOM 319 O PHE B 31 16.372 -15.332 -4.085 1.00 25.00 O ATOM 320 CB PHE B 31 17.348 -14.369 -0.928 1.00 25.00 C ATOM 321 CG PHE B 31 16.321 -13.308 -1.206 1.00 25.00 C ATOM 322 CD1 PHE B 31 16.664 -12.059 -1.679 1.00 25.00 C ATOM 323 CD2 PHE B 31 14.979 -13.659 -1.043 1.00 25.00 C ATOM 324 CE1 PHE B 31 15.667 -11.144 -1.971 1.00 25.00 C ATOM 325 CE2 PHE B 31 14.000 -12.731 -1.352 1.00 25.00 C ATOM 326 CZ PHE B 31 14.324 -11.478 -1.787 1.00 25.00 C ATOM 0 HA PHE B 31 18.335 -16.095 -1.840 1.00 25.00 H new ATOM 0 HB2 PHE B 31 16.938 -15.061 -0.192 1.00 25.00 H new ATOM 0 HB3 PHE B 31 18.217 -13.896 -0.471 1.00 25.00 H new ATOM 0 HD1 PHE B 31 17.702 -11.797 -1.821 1.00 25.00 H new ATOM 0 HD2 PHE B 31 14.709 -14.640 -0.681 1.00 25.00 H new ATOM 0 HE1 PHE B 31 15.930 -10.165 -2.344 1.00 25.00 H new ATOM 0 HE2 PHE B 31 12.960 -13.003 -1.247 1.00 25.00 H new ATOM 0 HZ PHE B 31 13.549 -10.753 -1.987 1.00 25.00 H new ATOM 337 N VAL B 32 15.810 -16.608 -2.363 1.00 25.00 N ATOM 338 CA VAL B 32 14.617 -17.278 -2.940 1.00 25.00 C ATOM 339 C VAL B 32 13.604 -16.246 -3.443 1.00 25.00 C ATOM 340 O VAL B 32 13.236 -15.270 -2.807 1.00 25.00 O ATOM 341 CB VAL B 32 13.947 -18.308 -1.890 1.00 25.00 C ATOM 342 CG1 VAL B 32 13.597 -17.586 -0.546 1.00 25.00 C ATOM 343 CG2 VAL B 32 12.715 -19.012 -2.494 1.00 25.00 C ATOM 0 H VAL B 32 15.987 -16.900 -1.402 1.00 25.00 H new ATOM 0 HA VAL B 32 14.946 -17.867 -3.796 1.00 25.00 H new ATOM 0 HB VAL B 32 14.681 -19.083 -1.669 1.00 25.00 H new ATOM 0 HG11 VAL B 32 13.147 -18.300 0.144 1.00 25.00 H new ATOM 0 HG12 VAL B 32 14.506 -17.178 -0.105 1.00 25.00 H new ATOM 0 HG13 VAL B 32 12.893 -16.777 -0.740 1.00 25.00 H new ATOM 0 HG21 VAL B 32 12.291 -19.697 -1.760 1.00 25.00 H new ATOM 0 HG22 VAL B 32 11.969 -18.267 -2.769 1.00 25.00 H new ATOM 0 HG23 VAL B 32 13.014 -19.571 -3.381 1.00 25.00 H new ATOM 353 N ASN B 33 13.180 -16.434 -4.679 1.00 25.00 N ATOM 354 CA ASN B 33 12.194 -15.521 -5.243 1.00 25.00 C ATOM 355 C ASN B 33 10.872 -15.960 -4.688 1.00 25.00 C ATOM 356 O ASN B 33 10.465 -17.124 -4.935 1.00 25.00 O ATOM 357 CB ASN B 33 12.239 -15.566 -6.796 1.00 25.00 C ATOM 358 CG ASN B 33 13.422 -14.822 -7.360 1.00 25.00 C ATOM 359 OD1 ASN B 33 14.480 -14.787 -6.801 1.00 25.00 O ATOM 360 ND2 ASN B 33 13.221 -14.175 -8.433 1.00 25.00 N ATOM 0 H ASN B 33 13.488 -17.184 -5.298 1.00 25.00 H new ATOM 0 HA ASN B 33 12.387 -14.482 -4.978 1.00 25.00 H new ATOM 0 HB2 ASN B 33 12.276 -16.604 -7.125 1.00 25.00 H new ATOM 0 HB3 ASN B 33 11.320 -15.137 -7.196 1.00 25.00 H new ATOM 0 HD21 ASN B 33 13.969 -13.611 -8.836 1.00 25.00 H new ATOM 0 HD22 ASN B 33 12.311 -14.219 -8.893 1.00 25.00 H new ATOM 367 N GLN B 34 10.189 -15.105 -3.942 1.00 25.00 N ATOM 368 CA GLN B 34 8.915 -15.503 -3.366 1.00 25.00 C ATOM 369 C GLN B 34 8.101 -14.284 -3.099 1.00 25.00 C ATOM 370 O GLN B 34 8.606 -13.165 -3.188 1.00 25.00 O ATOM 371 CB GLN B 34 9.132 -16.239 -2.081 1.00 25.00 C ATOM 372 CG GLN B 34 9.953 -15.493 -1.028 1.00 25.00 C ATOM 373 CD GLN B 34 9.784 -16.069 0.341 1.00 25.00 C ATOM 374 OE1 GLN B 34 10.680 -16.577 0.926 1.00 25.00 O ATOM 375 NE2 GLN B 34 8.600 -15.967 0.879 1.00 25.00 N ATOM 0 H GLN B 34 10.486 -14.154 -3.725 1.00 25.00 H new ATOM 0 HA GLN B 34 8.397 -16.158 -4.066 1.00 25.00 H new ATOM 0 HB2 GLN B 34 8.160 -16.483 -1.653 1.00 25.00 H new ATOM 0 HB3 GLN B 34 9.629 -17.184 -2.302 1.00 25.00 H new ATOM 0 HG2 GLN B 34 11.007 -15.524 -1.304 1.00 25.00 H new ATOM 0 HG3 GLN B 34 9.657 -14.444 -1.017 1.00 25.00 H new ATOM 0 HE21 GLN B 34 7.840 -15.526 0.360 1.00 25.00 H new ATOM 0 HE22 GLN B 34 8.434 -16.328 1.818 1.00 25.00 H new ATOM 384 N HIS B 35 6.854 -14.457 -2.742 1.00 25.00 N ATOM 385 CA HIS B 35 6.057 -13.310 -2.317 1.00 25.00 C ATOM 386 C HIS B 35 6.513 -12.953 -0.900 1.00 25.00 C ATOM 387 O HIS B 35 6.695 -13.845 -0.065 1.00 25.00 O ATOM 388 CB HIS B 35 4.548 -13.612 -2.287 1.00 25.00 C ATOM 389 CG HIS B 35 3.935 -13.776 -3.633 1.00 25.00 C ATOM 390 ND1 HIS B 35 3.824 -12.740 -4.548 1.00 25.00 N ATOM 391 CD2 HIS B 35 3.336 -14.843 -4.230 1.00 25.00 C ATOM 392 CE1 HIS B 35 3.235 -13.191 -5.647 1.00 25.00 C ATOM 393 NE2 HIS B 35 2.937 -14.451 -5.476 1.00 25.00 N ATOM 0 H HIS B 35 6.368 -15.354 -2.733 1.00 25.00 H new ATOM 0 HA HIS B 35 6.205 -12.497 -3.027 1.00 25.00 H new ATOM 0 HB2 HIS B 35 4.382 -14.522 -1.710 1.00 25.00 H new ATOM 0 HB3 HIS B 35 4.037 -12.805 -1.763 1.00 25.00 H new ATOM 0 HD1 HIS B 35 4.144 -11.783 -4.399 1.00 25.00 H new ATOM 0 HD2 HIS B 35 3.201 -15.823 -3.796 1.00 25.00 H new ATOM 0 HE1 HIS B 35 3.035 -12.612 -6.536 1.00 25.00 H new ATOM 402 N LEU B 36 6.770 -11.658 -0.632 1.00 25.00 N ATOM 403 CA LEU B 36 7.274 -11.239 0.672 1.00 25.00 C ATOM 404 C LEU B 36 6.234 -10.328 1.299 1.00 25.00 C ATOM 405 O LEU B 36 5.771 -9.356 0.708 1.00 25.00 O ATOM 406 CB LEU B 36 8.618 -10.519 0.492 1.00 25.00 C ATOM 407 CG LEU B 36 9.873 -11.324 0.096 1.00 25.00 C ATOM 408 CD1 LEU B 36 11.021 -10.308 -0.259 1.00 25.00 C ATOM 409 CD2 LEU B 36 10.308 -12.321 1.076 1.00 25.00 C ATOM 0 H LEU B 36 6.636 -10.898 -1.299 1.00 25.00 H new ATOM 0 HA LEU B 36 7.444 -12.094 1.326 1.00 25.00 H new ATOM 0 HB2 LEU B 36 8.475 -9.748 -0.265 1.00 25.00 H new ATOM 0 HB3 LEU B 36 8.841 -10.009 1.429 1.00 25.00 H new ATOM 0 HG LEU B 36 9.609 -11.927 -0.773 1.00 25.00 H new ATOM 0 HD11 LEU B 36 11.919 -10.858 -0.542 1.00 25.00 H new ATOM 0 HD12 LEU B 36 10.705 -9.677 -1.090 1.00 25.00 H new ATOM 0 HD13 LEU B 36 11.236 -9.684 0.609 1.00 25.00 H new ATOM 0 HD21 LEU B 36 11.196 -12.832 0.705 1.00 25.00 H new ATOM 0 HD22 LEU B 36 10.541 -11.827 2.019 1.00 25.00 H new ATOM 0 HD23 LEU B 36 9.511 -13.047 1.235 1.00 25.00 H new ATOM 421 N CYS B 37 5.791 -10.783 2.463 1.00 25.00 N ATOM 422 CA CYS B 37 4.678 -10.182 3.209 1.00 25.00 C ATOM 423 C CYS B 37 5.006 -10.143 4.728 1.00 25.00 C ATOM 424 O CYS B 37 5.912 -10.845 5.176 1.00 25.00 O ATOM 425 CB CYS B 37 3.398 -11.033 2.965 1.00 25.00 C ATOM 426 SG CYS B 37 2.863 -11.113 1.202 1.00 25.00 S ATOM 0 H CYS B 37 6.198 -11.594 2.929 1.00 25.00 H new ATOM 0 HA CYS B 37 4.517 -9.160 2.866 1.00 25.00 H new ATOM 0 HB2 CYS B 37 3.576 -12.046 3.325 1.00 25.00 H new ATOM 0 HB3 CYS B 37 2.583 -10.622 3.561 1.00 25.00 H new ATOM 431 N GLY B 38 4.325 -9.288 5.453 1.00 25.00 N ATOM 432 CA GLY B 38 4.586 -9.074 6.881 1.00 25.00 C ATOM 433 C GLY B 38 6.054 -8.825 7.195 1.00 25.00 C ATOM 434 O GLY B 38 6.794 -8.109 6.511 1.00 25.00 O ATOM 0 H GLY B 38 3.569 -8.713 5.080 1.00 25.00 H new ATOM 0 HA2 GLY B 38 3.999 -8.224 7.227 1.00 25.00 H new ATOM 0 HA3 GLY B 38 4.245 -9.945 7.440 1.00 25.00 H new ATOM 438 N SER B 39 6.508 -9.437 8.293 1.00 25.00 N ATOM 439 CA SER B 39 7.869 -9.216 8.796 1.00 25.00 C ATOM 440 C SER B 39 8.902 -9.742 7.833 1.00 25.00 C ATOM 441 O SER B 39 9.972 -9.171 7.770 1.00 25.00 O ATOM 442 CB SER B 39 8.047 -9.858 10.171 1.00 25.00 C ATOM 443 OG SER B 39 9.349 -9.557 10.645 1.00 25.00 O ATOM 0 H SER B 39 5.955 -10.088 8.850 1.00 25.00 H new ATOM 0 HA SER B 39 8.016 -8.140 8.892 1.00 25.00 H new ATOM 0 HB2 SER B 39 7.295 -9.481 10.865 1.00 25.00 H new ATOM 0 HB3 SER B 39 7.908 -10.937 10.106 1.00 25.00 H new ATOM 0 HG SER B 39 9.477 -9.962 11.528 1.00 25.00 H new ATOM 449 N HIS B 40 8.612 -10.827 7.081 1.00 25.00 N ATOM 450 CA HIS B 40 9.627 -11.414 6.199 1.00 25.00 C ATOM 451 C HIS B 40 10.092 -10.400 5.142 1.00 25.00 C ATOM 452 O HIS B 40 11.231 -10.394 4.788 1.00 25.00 O ATOM 453 CB HIS B 40 9.152 -12.719 5.496 1.00 25.00 C ATOM 454 CG HIS B 40 9.107 -13.917 6.397 1.00 25.00 C ATOM 455 ND1 HIS B 40 9.611 -15.171 6.020 1.00 25.00 N ATOM 456 CD2 HIS B 40 8.640 -14.109 7.660 1.00 25.00 C ATOM 457 CE1 HIS B 40 9.448 -16.034 7.018 1.00 25.00 C ATOM 458 NE2 HIS B 40 8.841 -15.403 8.005 1.00 25.00 N ATOM 0 H HIS B 40 7.707 -11.298 7.070 1.00 25.00 H new ATOM 0 HA HIS B 40 10.462 -11.680 6.847 1.00 25.00 H new ATOM 0 HB2 HIS B 40 8.159 -12.554 5.079 1.00 25.00 H new ATOM 0 HB3 HIS B 40 9.818 -12.931 4.659 1.00 25.00 H new ATOM 0 HD2 HIS B 40 8.184 -13.355 8.284 1.00 25.00 H new ATOM 0 HE1 HIS B 40 9.758 -17.069 7.020 1.00 25.00 H new ATOM 0 HE2 HIS B 40 8.565 -15.825 8.892 1.00 25.00 H new ATOM 467 N LEU B 41 9.224 -9.508 4.714 1.00 25.00 N ATOM 468 CA LEU B 41 9.629 -8.511 3.720 1.00 25.00 C ATOM 469 C LEU B 41 10.666 -7.584 4.377 1.00 25.00 C ATOM 470 O LEU B 41 11.685 -7.298 3.790 1.00 25.00 O ATOM 471 CB LEU B 41 8.440 -7.708 3.159 1.00 25.00 C ATOM 472 CG LEU B 41 8.677 -6.892 1.854 1.00 25.00 C ATOM 473 CD1 LEU B 41 7.367 -6.394 1.398 1.00 25.00 C ATOM 474 CD2 LEU B 41 9.690 -5.796 1.972 1.00 25.00 C ATOM 0 H LEU B 41 8.254 -9.444 5.023 1.00 25.00 H new ATOM 0 HA LEU B 41 10.062 -9.024 2.862 1.00 25.00 H new ATOM 0 HB2 LEU B 41 7.620 -8.403 2.977 1.00 25.00 H new ATOM 0 HB3 LEU B 41 8.106 -7.016 3.932 1.00 25.00 H new ATOM 0 HG LEU B 41 9.121 -7.557 1.114 1.00 25.00 H new ATOM 0 HD11 LEU B 41 7.496 -5.816 0.483 1.00 25.00 H new ATOM 0 HD12 LEU B 41 6.704 -7.238 1.204 1.00 25.00 H new ATOM 0 HD13 LEU B 41 6.930 -5.760 2.169 1.00 25.00 H new ATOM 0 HD21 LEU B 41 9.786 -5.285 1.014 1.00 25.00 H new ATOM 0 HD22 LEU B 41 9.369 -5.084 2.732 1.00 25.00 H new ATOM 0 HD23 LEU B 41 10.653 -6.220 2.255 1.00 25.00 H new ATOM 486 N VAL B 42 10.396 -7.079 5.583 1.00 25.00 N ATOM 487 CA VAL B 42 11.274 -6.100 6.251 1.00 25.00 C ATOM 488 C VAL B 42 12.599 -6.745 6.610 1.00 25.00 C ATOM 489 O VAL B 42 13.643 -6.144 6.501 1.00 25.00 O ATOM 490 CB VAL B 42 10.665 -5.586 7.589 1.00 25.00 C ATOM 491 CG1 VAL B 42 11.568 -4.466 8.217 1.00 25.00 C ATOM 492 CG2 VAL B 42 9.236 -4.994 7.347 1.00 25.00 C ATOM 0 H VAL B 42 9.570 -7.331 6.126 1.00 25.00 H new ATOM 0 HA VAL B 42 11.397 -5.274 5.551 1.00 25.00 H new ATOM 0 HB VAL B 42 10.605 -6.433 8.272 1.00 25.00 H new ATOM 0 HG11 VAL B 42 11.124 -4.121 9.151 1.00 25.00 H new ATOM 0 HG12 VAL B 42 12.562 -4.868 8.415 1.00 25.00 H new ATOM 0 HG13 VAL B 42 11.646 -3.630 7.522 1.00 25.00 H new ATOM 0 HG21 VAL B 42 8.824 -4.639 8.292 1.00 25.00 H new ATOM 0 HG22 VAL B 42 9.301 -4.163 6.645 1.00 25.00 H new ATOM 0 HG23 VAL B 42 8.587 -5.767 6.936 1.00 25.00 H new ATOM 502 N GLU B 43 12.537 -8.011 7.023 1.00 25.00 N ATOM 503 CA GLU B 43 13.712 -8.784 7.318 1.00 25.00 C ATOM 504 C GLU B 43 14.547 -9.047 6.050 1.00 25.00 C ATOM 505 O GLU B 43 15.760 -8.937 6.089 1.00 25.00 O ATOM 506 CB GLU B 43 13.254 -10.119 7.987 1.00 25.00 C ATOM 507 CG GLU B 43 14.326 -10.879 8.855 1.00 25.00 C ATOM 508 CD GLU B 43 15.503 -11.328 8.043 1.00 25.00 C ATOM 509 OE1 GLU B 43 15.456 -12.186 7.204 1.00 25.00 O ATOM 510 OE2 GLU B 43 16.625 -10.721 8.359 1.00 25.00 O ATOM 0 H GLU B 43 11.662 -8.517 7.158 1.00 25.00 H new ATOM 0 HA GLU B 43 14.358 -8.230 7.999 1.00 25.00 H new ATOM 0 HB2 GLU B 43 12.393 -9.904 8.620 1.00 25.00 H new ATOM 0 HB3 GLU B 43 12.912 -10.793 7.202 1.00 25.00 H new ATOM 0 HG2 GLU B 43 14.669 -10.226 9.657 1.00 25.00 H new ATOM 0 HG3 GLU B 43 13.861 -11.745 9.326 1.00 25.00 H new ATOM 518 N ALA B 44 13.930 -9.276 4.902 1.00 25.00 N ATOM 519 CA ALA B 44 14.694 -9.388 3.657 1.00 25.00 C ATOM 520 C ALA B 44 15.288 -8.043 3.245 1.00 25.00 C ATOM 521 O ALA B 44 16.438 -7.987 2.790 1.00 25.00 O ATOM 522 CB ALA B 44 13.762 -9.967 2.507 1.00 25.00 C ATOM 0 H ALA B 44 12.921 -9.387 4.800 1.00 25.00 H new ATOM 0 HA ALA B 44 15.525 -10.074 3.823 1.00 25.00 H new ATOM 0 HB1 ALA B 44 14.333 -10.049 1.582 1.00 25.00 H new ATOM 0 HB2 ALA B 44 13.397 -10.952 2.796 1.00 25.00 H new ATOM 0 HB3 ALA B 44 12.916 -9.297 2.353 1.00 25.00 H new ATOM 528 N LEU B 45 14.543 -6.983 3.547 1.00 25.00 N ATOM 529 CA LEU B 45 15.018 -5.644 3.319 1.00 25.00 C ATOM 530 C LEU B 45 16.235 -5.290 4.226 1.00 25.00 C ATOM 531 O LEU B 45 17.149 -4.627 3.792 1.00 25.00 O ATOM 532 CB LEU B 45 13.862 -4.693 3.558 1.00 25.00 C ATOM 533 CG LEU B 45 14.043 -3.306 2.930 1.00 25.00 C ATOM 534 CD1 LEU B 45 13.746 -3.378 1.421 1.00 25.00 C ATOM 535 CD2 LEU B 45 13.098 -2.295 3.604 1.00 25.00 C ATOM 0 H LEU B 45 13.608 -7.038 3.950 1.00 25.00 H new ATOM 0 HA LEU B 45 15.374 -5.557 2.293 1.00 25.00 H new ATOM 0 HB2 LEU B 45 12.951 -5.141 3.162 1.00 25.00 H new ATOM 0 HB3 LEU B 45 13.720 -4.576 4.632 1.00 25.00 H new ATOM 0 HG LEU B 45 15.072 -2.978 3.078 1.00 25.00 H new ATOM 0 HD11 LEU B 45 13.875 -2.391 0.977 1.00 25.00 H new ATOM 0 HD12 LEU B 45 14.432 -4.081 0.948 1.00 25.00 H new ATOM 0 HD13 LEU B 45 12.720 -3.713 1.268 1.00 25.00 H new ATOM 0 HD21 LEU B 45 13.234 -1.313 3.152 1.00 25.00 H new ATOM 0 HD22 LEU B 45 12.065 -2.617 3.470 1.00 25.00 H new ATOM 0 HD23 LEU B 45 13.325 -2.239 4.669 1.00 25.00 H new ATOM 547 N TYR B 46 16.245 -5.789 5.462 1.00 25.00 N ATOM 548 CA TYR B 46 17.405 -5.619 6.336 1.00 25.00 C ATOM 549 C TYR B 46 18.638 -6.375 5.811 1.00 25.00 C ATOM 550 O TYR B 46 19.757 -5.857 5.782 1.00 25.00 O ATOM 551 CB TYR B 46 17.072 -6.052 7.734 1.00 25.00 C ATOM 552 CG TYR B 46 18.193 -5.942 8.670 1.00 25.00 C ATOM 553 CD1 TYR B 46 18.609 -4.705 9.179 1.00 25.00 C ATOM 554 CD2 TYR B 46 18.885 -7.095 9.065 1.00 25.00 C ATOM 555 CE1 TYR B 46 19.669 -4.605 10.090 1.00 25.00 C ATOM 556 CE2 TYR B 46 19.933 -7.012 9.980 1.00 25.00 C ATOM 557 CZ TYR B 46 20.330 -5.760 10.477 1.00 25.00 C ATOM 558 OH TYR B 46 21.379 -5.707 11.339 1.00 25.00 O ATOM 0 H TYR B 46 15.472 -6.309 5.877 1.00 25.00 H new ATOM 0 HA TYR B 46 17.658 -4.559 6.345 1.00 25.00 H new ATOM 0 HB2 TYR B 46 16.242 -5.449 8.103 1.00 25.00 H new ATOM 0 HB3 TYR B 46 16.729 -7.087 7.712 1.00 25.00 H new ATOM 0 HD1 TYR B 46 18.100 -3.807 8.862 1.00 25.00 H new ATOM 0 HD2 TYR B 46 18.604 -8.055 8.657 1.00 25.00 H new ATOM 0 HE1 TYR B 46 19.966 -3.644 10.484 1.00 25.00 H new ATOM 0 HE2 TYR B 46 20.439 -7.909 10.306 1.00 25.00 H new ATOM 0 HH TYR B 46 22.035 -5.055 11.016 1.00 25.00 H new ATOM 568 N LEU B 47 18.450 -7.605 5.346 1.00 25.00 N ATOM 569 CA LEU B 47 19.560 -8.386 4.783 1.00 25.00 C ATOM 570 C LEU B 47 20.165 -7.713 3.558 1.00 25.00 C ATOM 571 O LEU B 47 21.384 -7.766 3.353 1.00 25.00 O ATOM 572 CB LEU B 47 19.042 -9.772 4.370 1.00 25.00 C ATOM 573 CG LEU B 47 18.860 -10.822 5.458 1.00 25.00 C ATOM 574 CD1 LEU B 47 17.974 -11.925 4.836 1.00 25.00 C ATOM 575 CD2 LEU B 47 20.224 -11.391 5.987 1.00 25.00 C ATOM 0 H LEU B 47 17.550 -8.085 5.345 1.00 25.00 H new ATOM 0 HA LEU B 47 20.332 -8.465 5.549 1.00 25.00 H new ATOM 0 HB2 LEU B 47 18.081 -9.635 3.874 1.00 25.00 H new ATOM 0 HB3 LEU B 47 19.729 -10.177 3.627 1.00 25.00 H new ATOM 0 HG LEU B 47 18.391 -10.385 6.339 1.00 25.00 H new ATOM 0 HD11 LEU B 47 17.805 -12.713 5.570 1.00 25.00 H new ATOM 0 HD12 LEU B 47 17.017 -11.497 4.536 1.00 25.00 H new ATOM 0 HD13 LEU B 47 18.474 -12.344 3.963 1.00 25.00 H new ATOM 0 HD21 LEU B 47 20.032 -12.135 6.760 1.00 25.00 H new ATOM 0 HD22 LEU B 47 20.768 -11.855 5.164 1.00 25.00 H new ATOM 0 HD23 LEU B 47 20.820 -10.579 6.404 1.00 25.00 H new ATOM 587 N VAL B 48 19.337 -7.131 2.696 1.00 25.00 N ATOM 588 CA VAL B 48 19.903 -6.464 1.526 1.00 25.00 C ATOM 589 C VAL B 48 20.472 -5.075 1.914 1.00 25.00 C ATOM 590 O VAL B 48 21.410 -4.670 1.245 1.00 25.00 O ATOM 591 CB VAL B 48 18.840 -6.324 0.376 1.00 25.00 C ATOM 592 CG1 VAL B 48 18.438 -7.721 -0.124 1.00 25.00 C ATOM 593 CG2 VAL B 48 17.619 -5.534 0.766 1.00 25.00 C ATOM 0 H VAL B 48 18.320 -7.105 2.775 1.00 25.00 H new ATOM 0 HA VAL B 48 20.719 -7.083 1.152 1.00 25.00 H new ATOM 0 HB VAL B 48 19.316 -5.756 -0.423 1.00 25.00 H new ATOM 0 HG11 VAL B 48 17.701 -7.624 -0.921 1.00 25.00 H new ATOM 0 HG12 VAL B 48 19.319 -8.238 -0.505 1.00 25.00 H new ATOM 0 HG13 VAL B 48 18.009 -8.293 0.699 1.00 25.00 H new ATOM 0 HG21 VAL B 48 16.934 -5.482 -0.080 1.00 25.00 H new ATOM 0 HG22 VAL B 48 17.123 -6.021 1.605 1.00 25.00 H new ATOM 0 HG23 VAL B 48 17.915 -4.526 1.055 1.00 25.00 H new ATOM 603 N CYS B 49 19.948 -4.433 2.930 1.00 25.00 N ATOM 604 CA CYS B 49 20.454 -3.125 3.278 1.00 25.00 C ATOM 605 C CYS B 49 21.803 -3.235 4.014 1.00 25.00 C ATOM 606 O CYS B 49 22.642 -2.344 3.959 1.00 25.00 O ATOM 607 CB CYS B 49 19.444 -2.417 4.236 1.00 25.00 C ATOM 608 SG CYS B 49 18.390 -1.163 3.440 1.00 25.00 S ATOM 0 H CYS B 49 19.191 -4.782 3.518 1.00 25.00 H new ATOM 0 HA CYS B 49 20.585 -2.558 2.356 1.00 25.00 H new ATOM 0 HB2 CYS B 49 18.805 -3.173 4.691 1.00 25.00 H new ATOM 0 HB3 CYS B 49 20.002 -1.943 5.044 1.00 25.00 H new ATOM 613 N GLY B 50 21.972 -4.298 4.803 1.00 25.00 N ATOM 614 CA GLY B 50 23.074 -4.419 5.741 1.00 25.00 C ATOM 615 C GLY B 50 22.578 -3.725 7.001 1.00 25.00 C ATOM 616 O GLY B 50 21.721 -4.263 7.688 1.00 25.00 O ATOM 0 H GLY B 50 21.341 -5.100 4.804 1.00 25.00 H new ATOM 0 HA2 GLY B 50 23.319 -5.464 5.933 1.00 25.00 H new ATOM 0 HA3 GLY B 50 23.977 -3.945 5.356 1.00 25.00 H new ATOM 620 N GLU B 51 23.052 -2.503 7.245 1.00 25.00 N ATOM 621 CA GLU B 51 22.670 -1.714 8.446 1.00 25.00 C ATOM 622 C GLU B 51 22.905 -2.394 9.803 1.00 25.00 C ATOM 623 O GLU B 51 23.434 -3.509 9.897 1.00 25.00 O ATOM 624 CB GLU B 51 21.186 -1.292 8.354 1.00 25.00 C ATOM 625 CG GLU B 51 20.954 0.123 7.901 1.00 25.00 C ATOM 626 CD GLU B 51 21.120 0.275 6.408 1.00 25.00 C ATOM 627 OE1 GLU B 51 22.131 0.078 5.853 1.00 25.00 O ATOM 628 OE2 GLU B 51 20.037 0.716 5.814 1.00 25.00 O ATOM 0 H GLU B 51 23.708 -2.023 6.628 1.00 25.00 H new ATOM 0 HA GLU B 51 23.343 -0.857 8.426 1.00 25.00 H new ATOM 0 HB2 GLU B 51 20.674 -1.966 7.667 1.00 25.00 H new ATOM 0 HB3 GLU B 51 20.725 -1.424 9.333 1.00 25.00 H new ATOM 0 HG2 GLU B 51 19.950 0.435 8.187 1.00 25.00 H new ATOM 0 HG3 GLU B 51 21.652 0.786 8.412 1.00 25.00 H new ATOM 636 N GLN B 52 22.641 -1.624 10.867 1.00 25.00 N ATOM 637 CA GLN B 52 22.778 -2.151 12.211 1.00 25.00 C ATOM 638 C GLN B 52 21.387 -2.541 12.759 1.00 25.00 C ATOM 639 O GLN B 52 21.274 -3.415 13.624 1.00 25.00 O ATOM 640 CB GLN B 52 23.419 -1.148 13.141 1.00 25.00 C ATOM 641 CG GLN B 52 24.885 -0.800 12.746 1.00 25.00 C ATOM 642 CD GLN B 52 24.997 0.448 11.938 1.00 25.00 C ATOM 643 OE1 GLN B 52 24.596 1.514 12.386 1.00 25.00 O ATOM 644 NE2 GLN B 52 25.480 0.336 10.716 1.00 25.00 N ATOM 0 H GLN B 52 22.337 -0.652 10.815 1.00 25.00 H new ATOM 0 HA GLN B 52 23.423 -3.028 12.162 1.00 25.00 H new ATOM 0 HB2 GLN B 52 22.824 -0.235 13.147 1.00 25.00 H new ATOM 0 HB3 GLN B 52 23.407 -1.543 14.157 1.00 25.00 H new ATOM 0 HG2 GLN B 52 25.482 -0.693 13.651 1.00 25.00 H new ATOM 0 HG3 GLN B 52 25.309 -1.630 12.181 1.00 25.00 H new ATOM 0 HE21 GLN B 52 25.805 -0.569 10.377 1.00 25.00 H new ATOM 0 HE22 GLN B 52 25.529 1.155 10.110 1.00 25.00 H new ATOM 653 N GLY B 53 20.355 -1.876 12.259 1.00 25.00 N ATOM 654 CA GLY B 53 19.009 -2.105 12.726 1.00 25.00 C ATOM 655 C GLY B 53 18.148 -0.930 12.264 1.00 25.00 C ATOM 656 O GLY B 53 18.592 0.218 12.385 1.00 25.00 O ATOM 0 H GLY B 53 20.433 -1.171 11.526 1.00 25.00 H new ATOM 0 HA2 GLY B 53 18.621 -3.043 12.328 1.00 25.00 H new ATOM 0 HA3 GLY B 53 18.991 -2.188 13.813 1.00 25.00 H new ATOM 660 N PHE B 54 16.963 -1.165 11.696 1.00 25.00 N ATOM 661 CA PHE B 54 16.125 -0.054 11.198 1.00 25.00 C ATOM 662 C PHE B 54 15.557 0.670 12.413 1.00 25.00 C ATOM 663 O PHE B 54 15.195 1.837 12.338 1.00 25.00 O ATOM 664 CB PHE B 54 14.983 -0.566 10.294 1.00 25.00 C ATOM 665 CG PHE B 54 15.434 -1.175 8.992 1.00 25.00 C ATOM 666 CD1 PHE B 54 16.411 -0.578 8.201 1.00 25.00 C ATOM 667 CD2 PHE B 54 14.830 -2.354 8.555 1.00 25.00 C ATOM 668 CE1 PHE B 54 16.794 -1.157 6.958 1.00 25.00 C ATOM 669 CE2 PHE B 54 15.207 -2.954 7.278 1.00 25.00 C ATOM 670 CZ PHE B 54 16.159 -2.307 6.481 1.00 25.00 C ATOM 0 H PHE B 54 16.561 -2.094 11.567 1.00 25.00 H new ATOM 0 HA PHE B 54 16.729 0.620 10.590 1.00 25.00 H new ATOM 0 HB2 PHE B 54 14.406 -1.308 10.846 1.00 25.00 H new ATOM 0 HB3 PHE B 54 14.310 0.264 10.077 1.00 25.00 H new ATOM 0 HD1 PHE B 54 16.884 0.334 8.534 1.00 25.00 H new ATOM 0 HD2 PHE B 54 14.076 -2.828 9.167 1.00 25.00 H new ATOM 0 HE1 PHE B 54 17.583 -0.703 6.378 1.00 25.00 H new ATOM 0 HE2 PHE B 54 14.759 -3.882 6.954 1.00 25.00 H new ATOM 0 HZ PHE B 54 16.401 -2.695 5.503 1.00 25.00 H new