USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 321 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 19 TYR OH : rot 14:sc= 0.454 USER MOD Set 1.2: B 27 THR OG1 : rot 180:sc= 0.308 USER MOD Set 2.1: A 8 THR OG1 : rot -156:sc= 0.296 USER MOD Set 2.2: A 9 SER OG : rot 180:sc= -0.209 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0.055 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 4 GLN : amide:sc= -0.156 X(o=-0.16,f=-0.011) USER MOD Single : B 5 HIS : no HD1:sc= -8.63! C(o=-8.6!,f=-8.7!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0545 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 HIS :FLIP no HD1:sc= -2.26 F(o=-5.2!,f=-2.3) USER MOD Single : B 26 TYR OH : rot 180:sc= -3.26! USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -1.194 4.670 6.080 1.00 0.00 N ATOM 11 CA ILE A 2 -0.118 3.747 5.629 1.00 0.00 C ATOM 12 C ILE A 2 0.831 4.487 4.678 1.00 0.00 C ATOM 13 O ILE A 2 1.895 4.006 4.345 1.00 0.00 O ATOM 14 CB ILE A 2 -0.780 2.568 4.913 1.00 0.00 C ATOM 15 CG1 ILE A 2 0.155 1.363 4.887 1.00 0.00 C ATOM 16 CG2 ILE A 2 -1.144 2.962 3.479 1.00 0.00 C ATOM 17 CD1 ILE A 2 -0.688 0.088 4.795 1.00 0.00 C ATOM 0 HA ILE A 2 0.463 3.387 6.478 1.00 0.00 H new ATOM 0 HB ILE A 2 -1.686 2.301 5.458 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.833 1.430 4.036 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.772 1.344 5.786 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.615 2.116 2.978 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.836 3.804 3.498 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.241 3.247 2.940 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.031 -0.782 4.776 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.348 0.025 5.660 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.286 0.112 3.884 1.00 0.00 H new ATOM 29 N VAL A 3 0.446 5.654 4.239 1.00 0.00 N ATOM 30 CA VAL A 3 1.314 6.429 3.308 1.00 0.00 C ATOM 31 C VAL A 3 2.450 7.092 4.093 1.00 0.00 C ATOM 32 O VAL A 3 3.570 7.177 3.629 1.00 0.00 O ATOM 33 CB VAL A 3 0.476 7.504 2.612 1.00 0.00 C ATOM 34 CG1 VAL A 3 1.394 8.450 1.838 1.00 0.00 C ATOM 35 CG2 VAL A 3 -0.500 6.835 1.640 1.00 0.00 C ATOM 0 H VAL A 3 -0.435 6.105 4.486 1.00 0.00 H new ATOM 0 HA VAL A 3 1.738 5.757 2.562 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.080 8.071 3.359 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.795 9.215 1.343 1.00 0.00 H new ATOM 0 HG12 VAL A 3 2.091 8.925 2.528 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.951 7.886 1.090 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.099 7.598 1.143 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.059 6.269 0.895 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.156 6.161 2.190 1.00 0.00 H new ATOM 45 N GLU A 4 2.170 7.565 5.277 1.00 0.00 N ATOM 46 CA GLU A 4 3.236 8.221 6.088 1.00 0.00 C ATOM 47 C GLU A 4 4.261 7.175 6.534 1.00 0.00 C ATOM 48 O GLU A 4 5.287 7.500 7.101 1.00 0.00 O ATOM 49 CB GLU A 4 2.609 8.875 7.322 1.00 0.00 C ATOM 50 CG GLU A 4 2.129 10.282 6.968 1.00 0.00 C ATOM 51 CD GLU A 4 0.698 10.213 6.431 1.00 0.00 C ATOM 52 OE1 GLU A 4 0.534 9.824 5.286 1.00 0.00 O ATOM 53 OE2 GLU A 4 -0.209 10.547 7.174 1.00 0.00 O ATOM 0 H GLU A 4 1.251 7.526 5.718 1.00 0.00 H new ATOM 0 HA GLU A 4 3.732 8.980 5.484 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.773 8.274 7.680 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.338 8.921 8.131 1.00 0.00 H new ATOM 0 HG2 GLU A 4 2.168 10.923 7.849 1.00 0.00 H new ATOM 0 HG3 GLU A 4 2.788 10.725 6.221 1.00 0.00 H new ATOM 60 N GLN A 5 3.994 5.923 6.283 1.00 0.00 N ATOM 61 CA GLN A 5 4.953 4.859 6.693 1.00 0.00 C ATOM 62 C GLN A 5 5.469 4.137 5.448 1.00 0.00 C ATOM 63 O GLN A 5 6.519 3.528 5.459 1.00 0.00 O ATOM 64 CB GLN A 5 4.244 3.858 7.607 1.00 0.00 C ATOM 65 CG GLN A 5 4.134 4.440 9.018 1.00 0.00 C ATOM 66 CD GLN A 5 2.668 4.451 9.457 1.00 0.00 C ATOM 67 OE1 GLN A 5 1.935 5.369 9.148 1.00 0.00 O ATOM 68 NE2 GLN A 5 2.206 3.461 10.171 1.00 0.00 N ATOM 0 H GLN A 5 3.153 5.591 5.811 1.00 0.00 H new ATOM 0 HA GLN A 5 5.790 5.308 7.228 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.251 3.634 7.217 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.796 2.919 7.632 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.728 3.847 9.714 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.537 5.453 9.037 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.820 2.690 10.431 1.00 0.00 H new ATOM 0 HE22 GLN A 5 1.230 3.459 10.469 1.00 0.00 H new ATOM 77 N CYS A 6 4.734 4.203 4.372 1.00 0.00 N ATOM 78 CA CYS A 6 5.176 3.522 3.122 1.00 0.00 C ATOM 79 C CYS A 6 5.701 4.564 2.131 1.00 0.00 C ATOM 80 O CYS A 6 6.799 4.456 1.626 1.00 0.00 O ATOM 81 CB CYS A 6 3.994 2.778 2.501 1.00 0.00 C ATOM 82 SG CYS A 6 3.293 1.623 3.710 1.00 0.00 S ATOM 0 H CYS A 6 3.846 4.700 4.304 1.00 0.00 H new ATOM 0 HA CYS A 6 5.969 2.812 3.357 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.233 3.489 2.180 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.319 2.236 1.613 1.00 0.00 H new ATOM 87 N CYS A 7 4.925 5.571 1.848 1.00 0.00 N ATOM 88 CA CYS A 7 5.379 6.615 0.888 1.00 0.00 C ATOM 89 C CYS A 7 6.594 7.351 1.456 1.00 0.00 C ATOM 90 O CYS A 7 7.471 7.768 0.727 1.00 0.00 O ATOM 91 CB CYS A 7 4.243 7.612 0.649 1.00 0.00 C ATOM 92 SG CYS A 7 4.849 8.980 -0.366 1.00 0.00 S ATOM 0 H CYS A 7 3.995 5.717 2.240 1.00 0.00 H new ATOM 0 HA CYS A 7 5.656 6.142 -0.054 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.409 7.117 0.152 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.869 7.989 1.601 1.00 0.00 H new ATOM 97 N THR A 8 6.653 7.517 2.749 1.00 0.00 N ATOM 98 CA THR A 8 7.815 8.231 3.351 1.00 0.00 C ATOM 99 C THR A 8 8.879 7.214 3.771 1.00 0.00 C ATOM 100 O THR A 8 10.003 7.565 4.076 1.00 0.00 O ATOM 101 CB THR A 8 7.349 9.021 4.578 1.00 0.00 C ATOM 102 OG1 THR A 8 6.978 8.117 5.608 1.00 0.00 O ATOM 103 CG2 THR A 8 6.150 9.891 4.197 1.00 0.00 C ATOM 0 H THR A 8 5.950 7.191 3.412 1.00 0.00 H new ATOM 0 HA THR A 8 8.239 8.917 2.618 1.00 0.00 H new ATOM 0 HB THR A 8 8.159 9.659 4.933 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.343 8.554 6.214 1.00 0.00 H new ATOM 0 HG21 THR A 8 5.817 10.454 5.069 1.00 0.00 H new ATOM 0 HG22 THR A 8 6.440 10.584 3.407 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.338 9.256 3.843 1.00 0.00 H new ATOM 111 N SER A 9 8.538 5.955 3.786 1.00 0.00 N ATOM 112 CA SER A 9 9.529 4.914 4.182 1.00 0.00 C ATOM 113 C SER A 9 9.171 3.591 3.493 1.00 0.00 C ATOM 114 O SER A 9 8.811 3.569 2.334 1.00 0.00 O ATOM 115 CB SER A 9 9.493 4.737 5.703 1.00 0.00 C ATOM 116 OG SER A 9 9.716 5.994 6.328 1.00 0.00 O ATOM 0 H SER A 9 7.613 5.601 3.540 1.00 0.00 H new ATOM 0 HA SER A 9 10.531 5.218 3.879 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.529 4.331 6.011 1.00 0.00 H new ATOM 0 HB3 SER A 9 10.254 4.022 6.016 1.00 0.00 H new ATOM 0 HG SER A 9 9.692 5.884 7.302 1.00 0.00 H new ATOM 122 N ILE A 10 9.260 2.488 4.189 1.00 0.00 N ATOM 123 CA ILE A 10 8.914 1.186 3.555 1.00 0.00 C ATOM 124 C ILE A 10 8.154 0.324 4.560 1.00 0.00 C ATOM 125 O ILE A 10 8.554 0.179 5.699 1.00 0.00 O ATOM 126 CB ILE A 10 10.190 0.471 3.117 1.00 0.00 C ATOM 127 CG1 ILE A 10 11.204 1.522 2.635 1.00 0.00 C ATOM 128 CG2 ILE A 10 9.854 -0.506 1.985 1.00 0.00 C ATOM 129 CD1 ILE A 10 12.198 0.897 1.647 1.00 0.00 C ATOM 0 H ILE A 10 9.556 2.434 5.164 1.00 0.00 H new ATOM 0 HA ILE A 10 8.288 1.360 2.680 1.00 0.00 H new ATOM 0 HB ILE A 10 10.620 -0.088 3.948 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.679 2.350 2.158 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.742 1.935 3.488 1.00 0.00 H new ATOM 0 HG21 ILE A 10 10.761 -1.020 1.667 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.127 -1.237 2.339 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.434 0.044 1.142 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.908 1.655 1.316 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.736 0.085 2.137 1.00 0.00 H new ATOM 0 HD13 ILE A 10 11.657 0.506 0.785 1.00 0.00 H new ATOM 141 N CYS A 11 7.051 -0.240 4.155 1.00 0.00 N ATOM 142 CA CYS A 11 6.258 -1.081 5.093 1.00 0.00 C ATOM 143 C CYS A 11 6.253 -2.530 4.608 1.00 0.00 C ATOM 144 O CYS A 11 6.837 -2.861 3.594 1.00 0.00 O ATOM 145 CB CYS A 11 4.818 -0.561 5.153 1.00 0.00 C ATOM 146 SG CYS A 11 4.810 1.244 4.992 1.00 0.00 S ATOM 0 H CYS A 11 6.664 -0.155 3.215 1.00 0.00 H new ATOM 0 HA CYS A 11 6.706 -1.033 6.085 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.226 -1.009 4.355 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.355 -0.853 6.096 1.00 0.00 H new ATOM 151 N SER A 12 5.599 -3.400 5.329 1.00 0.00 N ATOM 152 CA SER A 12 5.552 -4.830 4.916 1.00 0.00 C ATOM 153 C SER A 12 4.188 -5.140 4.299 1.00 0.00 C ATOM 154 O SER A 12 3.305 -4.306 4.270 1.00 0.00 O ATOM 155 CB SER A 12 5.770 -5.715 6.144 1.00 0.00 C ATOM 156 OG SER A 12 5.352 -5.012 7.307 1.00 0.00 O ATOM 0 H SER A 12 5.094 -3.181 6.188 1.00 0.00 H new ATOM 0 HA SER A 12 6.333 -5.024 4.180 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.207 -6.643 6.043 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.822 -5.988 6.228 1.00 0.00 H new ATOM 0 HG SER A 12 5.488 -5.576 8.097 1.00 0.00 H new ATOM 162 N LEU A 13 4.007 -6.334 3.804 1.00 0.00 N ATOM 163 CA LEU A 13 2.700 -6.698 3.191 1.00 0.00 C ATOM 164 C LEU A 13 1.630 -6.774 4.282 1.00 0.00 C ATOM 165 O LEU A 13 0.446 -6.743 4.009 1.00 0.00 O ATOM 166 CB LEU A 13 2.823 -8.058 2.502 1.00 0.00 C ATOM 167 CG LEU A 13 2.809 -7.867 0.986 1.00 0.00 C ATOM 168 CD1 LEU A 13 1.490 -7.217 0.564 1.00 0.00 C ATOM 169 CD2 LEU A 13 3.975 -6.966 0.577 1.00 0.00 C ATOM 0 H LEU A 13 4.709 -7.074 3.798 1.00 0.00 H new ATOM 0 HA LEU A 13 2.418 -5.943 2.457 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.746 -8.550 2.808 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.001 -8.706 2.805 1.00 0.00 H new ATOM 0 HG LEU A 13 2.908 -8.836 0.497 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.481 -7.081 -0.517 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.658 -7.858 0.856 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.389 -6.248 1.052 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.967 -6.829 -0.504 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.875 -5.997 1.067 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.915 -7.429 0.877 1.00 0.00 H new ATOM 181 N TYR A 14 2.041 -6.872 5.516 1.00 0.00 N ATOM 182 CA TYR A 14 1.056 -6.950 6.631 1.00 0.00 C ATOM 183 C TYR A 14 0.375 -5.591 6.809 1.00 0.00 C ATOM 184 O TYR A 14 -0.715 -5.495 7.336 1.00 0.00 O ATOM 185 CB TYR A 14 1.789 -7.326 7.920 1.00 0.00 C ATOM 186 CG TYR A 14 0.882 -7.103 9.108 1.00 0.00 C ATOM 187 CD1 TYR A 14 -0.372 -7.724 9.158 1.00 0.00 C ATOM 188 CD2 TYR A 14 1.296 -6.275 10.155 1.00 0.00 C ATOM 189 CE1 TYR A 14 -1.211 -7.514 10.259 1.00 0.00 C ATOM 190 CE2 TYR A 14 0.458 -6.065 11.256 1.00 0.00 C ATOM 191 CZ TYR A 14 -0.797 -6.685 11.307 1.00 0.00 C ATOM 192 OH TYR A 14 -1.624 -6.478 12.393 1.00 0.00 O ATOM 0 H TYR A 14 3.020 -6.902 5.801 1.00 0.00 H new ATOM 0 HA TYR A 14 0.302 -7.703 6.403 1.00 0.00 H new ATOM 0 HB2 TYR A 14 2.102 -8.369 7.880 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.693 -6.726 8.023 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.691 -8.364 8.349 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.263 -5.797 10.114 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.178 -7.992 10.299 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.779 -5.426 12.065 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.183 -5.878 13.030 1.00 0.00 H new ATOM 202 N GLN A 15 1.013 -4.539 6.380 1.00 0.00 N ATOM 203 CA GLN A 15 0.403 -3.186 6.531 1.00 0.00 C ATOM 204 C GLN A 15 -0.756 -3.029 5.545 1.00 0.00 C ATOM 205 O GLN A 15 -1.854 -2.672 5.920 1.00 0.00 O ATOM 206 CB GLN A 15 1.464 -2.119 6.259 1.00 0.00 C ATOM 207 CG GLN A 15 2.475 -2.104 7.405 1.00 0.00 C ATOM 208 CD GLN A 15 2.336 -0.797 8.188 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.489 0.274 7.637 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.049 -0.840 9.460 1.00 0.00 N ATOM 0 H GLN A 15 1.929 -4.556 5.932 1.00 0.00 H new ATOM 0 HA GLN A 15 0.024 -3.069 7.546 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.970 -2.326 5.316 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.994 -1.140 6.161 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.307 -2.955 8.064 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.487 -2.200 7.013 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.920 -1.739 9.924 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.953 0.026 9.991 1.00 0.00 H new ATOM 219 N LEU A 16 -0.525 -3.291 4.287 1.00 0.00 N ATOM 220 CA LEU A 16 -1.618 -3.158 3.286 1.00 0.00 C ATOM 221 C LEU A 16 -2.722 -4.169 3.600 1.00 0.00 C ATOM 222 O LEU A 16 -3.806 -4.107 3.054 1.00 0.00 O ATOM 223 CB LEU A 16 -1.070 -3.432 1.880 1.00 0.00 C ATOM 224 CG LEU A 16 0.267 -2.704 1.644 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.339 -2.272 0.183 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.385 -1.462 2.531 1.00 0.00 C ATOM 0 H LEU A 16 0.374 -3.591 3.911 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.021 -2.146 3.328 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.930 -4.505 1.745 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.798 -3.109 1.135 1.00 0.00 H new ATOM 0 HG LEU A 16 1.081 -3.385 1.891 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.281 -1.755 0.002 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.278 -3.150 -0.460 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.491 -1.601 -0.039 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.339 -0.969 2.342 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.430 -0.774 2.304 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.330 -1.757 3.579 1.00 0.00 H new ATOM 238 N GLU A 17 -2.462 -5.102 4.475 1.00 0.00 N ATOM 239 CA GLU A 17 -3.507 -6.107 4.818 1.00 0.00 C ATOM 240 C GLU A 17 -4.709 -5.380 5.425 1.00 0.00 C ATOM 241 O GLU A 17 -5.817 -5.875 5.422 1.00 0.00 O ATOM 242 CB GLU A 17 -2.945 -7.111 5.825 1.00 0.00 C ATOM 243 CG GLU A 17 -2.145 -8.183 5.083 1.00 0.00 C ATOM 244 CD GLU A 17 -2.442 -9.555 5.690 1.00 0.00 C ATOM 245 OE1 GLU A 17 -3.494 -10.099 5.393 1.00 0.00 O ATOM 246 OE2 GLU A 17 -1.614 -10.041 6.442 1.00 0.00 O ATOM 0 H GLU A 17 -1.574 -5.211 4.965 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.815 -6.643 3.921 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.307 -6.600 6.547 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.757 -7.572 6.387 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.405 -8.178 4.025 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.079 -7.967 5.150 1.00 0.00 H new ATOM 253 N ASN A 18 -4.489 -4.201 5.939 1.00 0.00 N ATOM 254 CA ASN A 18 -5.606 -3.422 6.540 1.00 0.00 C ATOM 255 C ASN A 18 -6.423 -2.780 5.419 1.00 0.00 C ATOM 256 O ASN A 18 -7.601 -2.521 5.561 1.00 0.00 O ATOM 257 CB ASN A 18 -5.035 -2.324 7.442 1.00 0.00 C ATOM 258 CG ASN A 18 -4.255 -2.966 8.591 1.00 0.00 C ATOM 259 OD1 ASN A 18 -4.765 -3.824 9.283 1.00 0.00 O ATOM 260 ND2 ASN A 18 -3.029 -2.584 8.824 1.00 0.00 N ATOM 0 H ASN A 18 -3.578 -3.742 5.968 1.00 0.00 H new ATOM 0 HA ASN A 18 -6.240 -4.083 7.131 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.382 -1.668 6.866 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.841 -1.705 7.836 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.500 -3.006 9.587 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.600 -1.863 8.243 1.00 0.00 H new ATOM 267 N TYR A 19 -5.797 -2.519 4.304 1.00 0.00 N ATOM 268 CA TYR A 19 -6.520 -1.893 3.164 1.00 0.00 C ATOM 269 C TYR A 19 -7.329 -2.952 2.410 1.00 0.00 C ATOM 270 O TYR A 19 -7.875 -2.691 1.356 1.00 0.00 O ATOM 271 CB TYR A 19 -5.505 -1.250 2.220 1.00 0.00 C ATOM 272 CG TYR A 19 -5.263 0.165 2.664 1.00 0.00 C ATOM 273 CD1 TYR A 19 -6.185 1.159 2.330 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.126 0.480 3.415 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.976 2.476 2.751 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.918 1.798 3.835 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.844 2.796 3.506 1.00 0.00 C ATOM 278 OH TYR A 19 -4.634 4.094 3.923 1.00 0.00 O ATOM 0 H TYR A 19 -4.810 -2.714 4.134 1.00 0.00 H new ATOM 0 HA TYR A 19 -7.204 -1.133 3.542 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.572 -1.813 2.228 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.878 -1.266 1.196 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -7.059 0.911 1.747 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.413 -0.290 3.669 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.689 3.245 2.493 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.041 2.047 4.414 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.457 4.612 3.806 1.00 0.00 H new ATOM 288 N CYS A 20 -7.415 -4.141 2.938 1.00 0.00 N ATOM 289 CA CYS A 20 -8.195 -5.205 2.245 1.00 0.00 C ATOM 290 C CYS A 20 -9.658 -5.133 2.686 1.00 0.00 C ATOM 291 O CYS A 20 -9.962 -4.803 3.815 1.00 0.00 O ATOM 292 CB CYS A 20 -7.619 -6.573 2.603 1.00 0.00 C ATOM 293 SG CYS A 20 -6.722 -7.238 1.178 1.00 0.00 S ATOM 0 H CYS A 20 -6.980 -4.422 3.817 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.134 -5.058 1.167 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.950 -6.486 3.459 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.420 -7.253 2.892 1.00 0.00 H new ATOM 298 N ASN A 21 -10.568 -5.437 1.800 1.00 0.00 N ATOM 299 CA ASN A 21 -12.014 -5.384 2.164 1.00 0.00 C ATOM 300 C ASN A 21 -12.408 -6.674 2.883 1.00 0.00 C ATOM 301 O ASN A 21 -13.240 -7.393 2.355 1.00 0.00 O ATOM 302 CB ASN A 21 -12.851 -5.232 0.893 1.00 0.00 C ATOM 303 CG ASN A 21 -14.112 -4.423 1.202 1.00 0.00 C ATOM 304 OD1 ASN A 21 -15.106 -4.967 1.639 1.00 0.00 O ATOM 305 ND2 ASN A 21 -14.114 -3.135 0.991 1.00 0.00 N ATOM 306 OXT ASN A 21 -11.873 -6.922 3.951 1.00 0.00 O ATOM 0 H ASN A 21 -10.373 -5.720 0.840 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.193 -4.534 2.823 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -12.268 -4.733 0.119 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -13.123 -6.214 0.505 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -14.950 -2.586 1.193 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -13.280 -2.677 0.624 1.00 0.00 H new ATOM 366 N GLN B 4 9.931 -1.396 -1.261 1.00 0.00 N ATOM 367 CA GLN B 4 10.378 -0.056 -1.736 1.00 0.00 C ATOM 368 C GLN B 4 9.436 1.017 -1.185 1.00 0.00 C ATOM 369 O GLN B 4 8.524 0.727 -0.437 1.00 0.00 O ATOM 370 CB GLN B 4 10.350 -0.020 -3.266 1.00 0.00 C ATOM 371 CG GLN B 4 10.944 -1.314 -3.824 1.00 0.00 C ATOM 372 CD GLN B 4 12.466 -1.186 -3.905 1.00 0.00 C ATOM 373 OE1 GLN B 4 13.185 -1.981 -3.332 1.00 0.00 O ATOM 374 NE2 GLN B 4 12.990 -0.213 -4.600 1.00 0.00 N ATOM 0 HA GLN B 4 11.393 0.134 -1.387 1.00 0.00 H new ATOM 0 HB2 GLN B 4 9.326 0.102 -3.618 1.00 0.00 H new ATOM 0 HB3 GLN B 4 10.916 0.838 -3.629 1.00 0.00 H new ATOM 0 HG2 GLN B 4 10.673 -2.155 -3.186 1.00 0.00 H new ATOM 0 HG3 GLN B 4 10.533 -1.518 -4.813 1.00 0.00 H new ATOM 0 HE21 GLN B 4 12.386 0.454 -5.080 1.00 0.00 H new ATOM 0 HE22 GLN B 4 14.004 -0.119 -4.663 1.00 0.00 H new ATOM 383 N HIS B 5 9.650 2.254 -1.545 1.00 0.00 N ATOM 384 CA HIS B 5 8.763 3.340 -1.036 1.00 0.00 C ATOM 385 C HIS B 5 7.466 3.364 -1.848 1.00 0.00 C ATOM 386 O HIS B 5 7.477 3.265 -3.059 1.00 0.00 O ATOM 387 CB HIS B 5 9.477 4.686 -1.164 1.00 0.00 C ATOM 388 CG HIS B 5 10.754 4.652 -0.371 1.00 0.00 C ATOM 389 ND1 HIS B 5 11.180 3.514 0.296 1.00 0.00 N ATOM 390 CD2 HIS B 5 11.712 5.607 -0.127 1.00 0.00 C ATOM 391 CE1 HIS B 5 12.345 3.810 0.904 1.00 0.00 C ATOM 392 NE2 HIS B 5 12.713 5.074 0.677 1.00 0.00 N ATOM 0 H HIS B 5 10.398 2.559 -2.168 1.00 0.00 H new ATOM 0 HA HIS B 5 8.528 3.156 0.012 1.00 0.00 H new ATOM 0 HB2 HIS B 5 9.692 4.898 -2.211 1.00 0.00 H new ATOM 0 HB3 HIS B 5 8.833 5.488 -0.802 1.00 0.00 H new ATOM 0 HD2 HIS B 5 11.690 6.619 -0.503 1.00 0.00 H new ATOM 0 HE1 HIS B 5 12.912 3.111 1.502 1.00 0.00 H new ATOM 0 HE2 HIS B 5 13.549 5.547 1.020 1.00 0.00 H new ATOM 400 N LEU B 6 6.347 3.486 -1.186 1.00 0.00 N ATOM 401 CA LEU B 6 5.043 3.509 -1.908 1.00 0.00 C ATOM 402 C LEU B 6 4.469 4.929 -1.907 1.00 0.00 C ATOM 403 O LEU B 6 3.910 5.381 -0.926 1.00 0.00 O ATOM 404 CB LEU B 6 4.069 2.560 -1.208 1.00 0.00 C ATOM 405 CG LEU B 6 4.726 1.186 -1.043 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.814 0.278 -0.215 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.948 0.559 -2.419 1.00 0.00 C ATOM 0 H LEU B 6 6.280 3.571 -0.172 1.00 0.00 H new ATOM 0 HA LEU B 6 5.193 3.190 -2.940 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.790 2.961 -0.234 1.00 0.00 H new ATOM 0 HB3 LEU B 6 3.152 2.469 -1.790 1.00 0.00 H new ATOM 0 HG LEU B 6 5.683 1.302 -0.535 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.282 -0.699 -0.098 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.652 0.723 0.767 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.857 0.163 -0.723 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.416 -0.419 -2.302 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.990 0.445 -2.926 1.00 0.00 H new ATOM 0 HD23 LEU B 6 5.597 1.203 -3.012 1.00 0.00 H new ATOM 419 N CYS B 7 4.597 5.634 -3.000 1.00 0.00 N ATOM 420 CA CYS B 7 4.058 7.024 -3.065 1.00 0.00 C ATOM 421 C CYS B 7 3.129 7.155 -4.276 1.00 0.00 C ATOM 422 O CYS B 7 3.403 6.635 -5.339 1.00 0.00 O ATOM 423 CB CYS B 7 5.214 8.018 -3.208 1.00 0.00 C ATOM 424 SG CYS B 7 6.134 8.103 -1.653 1.00 0.00 S ATOM 0 H CYS B 7 5.052 5.306 -3.852 1.00 0.00 H new ATOM 0 HA CYS B 7 3.504 7.238 -2.151 1.00 0.00 H new ATOM 0 HB2 CYS B 7 5.875 7.709 -4.017 1.00 0.00 H new ATOM 0 HB3 CYS B 7 4.829 9.004 -3.470 1.00 0.00 H new ATOM 429 N GLY B 8 2.033 7.847 -4.127 1.00 0.00 N ATOM 430 CA GLY B 8 1.092 8.008 -5.274 1.00 0.00 C ATOM 431 C GLY B 8 0.423 6.667 -5.581 1.00 0.00 C ATOM 432 O GLY B 8 -0.073 5.994 -4.700 1.00 0.00 O ATOM 0 H GLY B 8 1.748 8.308 -3.263 1.00 0.00 H new ATOM 0 HA2 GLY B 8 0.336 8.757 -5.035 1.00 0.00 H new ATOM 0 HA3 GLY B 8 1.630 8.367 -6.151 1.00 0.00 H new ATOM 436 N SER B 9 0.403 6.273 -6.825 1.00 0.00 N ATOM 437 CA SER B 9 -0.236 4.976 -7.184 1.00 0.00 C ATOM 438 C SER B 9 0.708 3.820 -6.836 1.00 0.00 C ATOM 439 O SER B 9 0.366 2.664 -6.982 1.00 0.00 O ATOM 440 CB SER B 9 -0.539 4.952 -8.682 1.00 0.00 C ATOM 441 OG SER B 9 0.512 5.604 -9.384 1.00 0.00 O ATOM 0 H SER B 9 0.801 6.793 -7.607 1.00 0.00 H new ATOM 0 HA SER B 9 -1.164 4.866 -6.623 1.00 0.00 H new ATOM 0 HB2 SER B 9 -0.640 3.923 -9.028 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.488 5.450 -8.881 1.00 0.00 H new ATOM 0 HG SER B 9 0.322 5.589 -10.345 1.00 0.00 H new ATOM 447 N HIS B 10 1.893 4.122 -6.377 1.00 0.00 N ATOM 448 CA HIS B 10 2.850 3.037 -6.024 1.00 0.00 C ATOM 449 C HIS B 10 2.289 2.212 -4.865 1.00 0.00 C ATOM 450 O HIS B 10 2.465 1.009 -4.807 1.00 0.00 O ATOM 451 CB HIS B 10 4.189 3.649 -5.608 1.00 0.00 C ATOM 452 CG HIS B 10 5.105 3.714 -6.799 1.00 0.00 C ATOM 453 ND1 HIS B 10 5.365 4.902 -7.466 1.00 0.00 N ATOM 454 CD2 HIS B 10 5.830 2.750 -7.454 1.00 0.00 C ATOM 455 CE1 HIS B 10 6.213 4.625 -8.472 1.00 0.00 C ATOM 456 NE2 HIS B 10 6.529 3.326 -8.510 1.00 0.00 N ATOM 0 H HIS B 10 2.238 5.071 -6.232 1.00 0.00 H new ATOM 0 HA HIS B 10 2.997 2.393 -6.891 1.00 0.00 H new ATOM 0 HB2 HIS B 10 4.033 4.648 -5.201 1.00 0.00 H new ATOM 0 HB3 HIS B 10 4.644 3.051 -4.818 1.00 0.00 H new ATOM 0 HD2 HIS B 10 5.854 1.703 -7.190 1.00 0.00 H new ATOM 0 HE1 HIS B 10 6.593 5.362 -9.165 1.00 0.00 H new ATOM 0 HE2 HIS B 10 7.149 2.858 -9.171 1.00 0.00 H new ATOM 464 N LEU B 11 1.617 2.841 -3.941 1.00 0.00 N ATOM 465 CA LEU B 11 1.052 2.082 -2.789 1.00 0.00 C ATOM 466 C LEU B 11 -0.202 1.331 -3.236 1.00 0.00 C ATOM 467 O LEU B 11 -0.456 0.223 -2.805 1.00 0.00 O ATOM 468 CB LEU B 11 0.695 3.045 -1.659 1.00 0.00 C ATOM 469 CG LEU B 11 0.963 2.365 -0.317 1.00 0.00 C ATOM 470 CD1 LEU B 11 1.398 3.410 0.712 1.00 0.00 C ATOM 471 CD2 LEU B 11 -0.315 1.668 0.160 1.00 0.00 C ATOM 0 H LEU B 11 1.435 3.845 -3.933 1.00 0.00 H new ATOM 0 HA LEU B 11 1.795 1.369 -2.431 1.00 0.00 H new ATOM 0 HB2 LEU B 11 1.285 3.957 -1.742 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.353 3.336 -1.730 1.00 0.00 H new ATOM 0 HG LEU B 11 1.757 1.628 -0.433 1.00 0.00 H new ATOM 0 HD11 LEU B 11 1.588 2.922 1.668 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.308 3.902 0.368 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.608 4.151 0.834 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.128 1.181 1.117 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.110 2.405 0.276 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.618 0.921 -0.574 1.00 0.00 H new ATOM 483 N VAL B 12 -0.987 1.916 -4.100 1.00 0.00 N ATOM 484 CA VAL B 12 -2.213 1.216 -4.570 1.00 0.00 C ATOM 485 C VAL B 12 -1.796 -0.035 -5.344 1.00 0.00 C ATOM 486 O VAL B 12 -2.551 -0.974 -5.485 1.00 0.00 O ATOM 487 CB VAL B 12 -3.022 2.141 -5.481 1.00 0.00 C ATOM 488 CG1 VAL B 12 -4.091 1.330 -6.217 1.00 0.00 C ATOM 489 CG2 VAL B 12 -3.698 3.219 -4.630 1.00 0.00 C ATOM 0 H VAL B 12 -0.833 2.843 -4.498 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.830 0.937 -3.716 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.359 2.608 -6.209 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.666 1.991 -6.866 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.612 0.558 -6.819 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.757 0.863 -5.492 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.276 3.882 -5.274 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.362 2.747 -3.905 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.938 3.797 -4.104 1.00 0.00 H new ATOM 499 N GLU B 13 -0.587 -0.048 -5.838 1.00 0.00 N ATOM 500 CA GLU B 13 -0.103 -1.234 -6.597 1.00 0.00 C ATOM 501 C GLU B 13 0.120 -2.392 -5.623 1.00 0.00 C ATOM 502 O GLU B 13 0.041 -3.547 -5.989 1.00 0.00 O ATOM 503 CB GLU B 13 1.214 -0.890 -7.295 1.00 0.00 C ATOM 504 CG GLU B 13 0.928 -0.036 -8.532 1.00 0.00 C ATOM 505 CD GLU B 13 0.549 -0.946 -9.703 1.00 0.00 C ATOM 506 OE1 GLU B 13 0.232 -2.099 -9.453 1.00 0.00 O ATOM 507 OE2 GLU B 13 0.581 -0.476 -10.827 1.00 0.00 O ATOM 0 H GLU B 13 0.086 0.713 -5.748 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.842 -1.521 -7.345 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.870 -0.351 -6.612 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.735 -1.803 -7.583 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.119 0.664 -8.325 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.805 0.558 -8.788 1.00 0.00 H new ATOM 514 N ALA B 14 0.392 -2.090 -4.383 1.00 0.00 N ATOM 515 CA ALA B 14 0.610 -3.170 -3.383 1.00 0.00 C ATOM 516 C ALA B 14 -0.697 -3.415 -2.628 1.00 0.00 C ATOM 517 O ALA B 14 -0.902 -4.457 -2.036 1.00 0.00 O ATOM 518 CB ALA B 14 1.699 -2.746 -2.395 1.00 0.00 C ATOM 0 H ALA B 14 0.473 -1.140 -4.020 1.00 0.00 H new ATOM 0 HA ALA B 14 0.924 -4.083 -3.889 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.856 -3.539 -1.664 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.628 -2.561 -2.935 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.390 -1.836 -1.882 1.00 0.00 H new ATOM 524 N LEU B 15 -1.587 -2.460 -2.651 1.00 0.00 N ATOM 525 CA LEU B 15 -2.884 -2.629 -1.940 1.00 0.00 C ATOM 526 C LEU B 15 -3.737 -3.659 -2.685 1.00 0.00 C ATOM 527 O LEU B 15 -4.249 -4.594 -2.102 1.00 0.00 O ATOM 528 CB LEU B 15 -3.623 -1.290 -1.901 1.00 0.00 C ATOM 529 CG LEU B 15 -2.925 -0.350 -0.918 1.00 0.00 C ATOM 530 CD1 LEU B 15 -3.629 1.009 -0.923 1.00 0.00 C ATOM 531 CD2 LEU B 15 -2.985 -0.947 0.490 1.00 0.00 C ATOM 0 H LEU B 15 -1.470 -1.569 -3.133 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.701 -2.972 -0.922 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.642 -0.844 -2.895 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.659 -1.443 -1.600 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.884 -0.223 -1.216 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.131 1.679 -0.222 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.588 1.436 -1.925 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -4.670 0.881 -0.626 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.487 -0.277 1.191 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -4.026 -1.075 0.787 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -2.485 -1.915 0.496 1.00 0.00 H new ATOM 543 N HIS B 16 -3.895 -3.493 -3.970 1.00 0.00 N ATOM 544 CA HIS B 16 -4.715 -4.460 -4.754 1.00 0.00 C ATOM 545 C HIS B 16 -3.976 -5.797 -4.836 1.00 0.00 C ATOM 546 O HIS B 16 -4.580 -6.853 -4.849 1.00 0.00 O ATOM 547 CB HIS B 16 -4.954 -3.896 -6.164 1.00 0.00 C ATOM 548 CG HIS B 16 -3.766 -4.168 -7.046 1.00 0.00 C ATOM 549 ND1 HIS B 16 -2.449 -3.815 -6.932 1.00 0.00 N flip ATOM 550 CD2 HIS B 16 -3.865 -4.890 -8.225 1.00 0.00 C flip ATOM 551 CE1 HIS B 16 -1.735 -4.304 -8.022 1.00 0.00 C flip ATOM 552 NE2 HIS B 16 -2.637 -4.945 -8.771 1.00 0.00 N flip ATOM 0 H HIS B 16 -3.491 -2.729 -4.511 1.00 0.00 H new ATOM 0 HA HIS B 16 -5.677 -4.615 -4.266 1.00 0.00 H new ATOM 0 HB2 HIS B 16 -5.847 -4.347 -6.597 1.00 0.00 H new ATOM 0 HB3 HIS B 16 -5.135 -2.823 -6.107 1.00 0.00 H new ATOM 0 HD2 HIS B 16 -4.764 -5.329 -8.631 1.00 0.00 H new ATOM 0 HE1 HIS B 16 -0.679 -4.190 -8.220 1.00 0.00 H new ATOM 0 HE2 HIS B 16 -2.421 -5.418 -9.649 1.00 0.00 H new ATOM 560 N LEU B 17 -2.674 -5.755 -4.887 1.00 0.00 N ATOM 561 CA LEU B 17 -1.886 -7.015 -4.967 1.00 0.00 C ATOM 562 C LEU B 17 -2.103 -7.833 -3.693 1.00 0.00 C ATOM 563 O LEU B 17 -1.990 -9.043 -3.695 1.00 0.00 O ATOM 564 CB LEU B 17 -0.403 -6.666 -5.109 1.00 0.00 C ATOM 565 CG LEU B 17 0.442 -7.930 -4.955 1.00 0.00 C ATOM 566 CD1 LEU B 17 0.320 -8.780 -6.219 1.00 0.00 C ATOM 567 CD2 LEU B 17 1.905 -7.535 -4.742 1.00 0.00 C ATOM 0 H LEU B 17 -2.120 -4.899 -4.877 1.00 0.00 H new ATOM 0 HA LEU B 17 -2.209 -7.600 -5.828 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -0.219 -6.210 -6.082 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -0.118 -5.933 -4.354 1.00 0.00 H new ATOM 0 HG LEU B 17 0.091 -8.505 -4.098 1.00 0.00 H new ATOM 0 HD11 LEU B 17 0.922 -9.682 -6.110 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -0.723 -9.057 -6.372 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.674 -8.209 -7.077 1.00 0.00 H new ATOM 0 HD21 LEU B 17 2.512 -8.434 -4.632 1.00 0.00 H new ATOM 0 HD22 LEU B 17 2.256 -6.963 -5.601 1.00 0.00 H new ATOM 0 HD23 LEU B 17 1.990 -6.927 -3.842 1.00 0.00 H new ATOM 579 N VAL B 18 -2.418 -7.184 -2.606 1.00 0.00 N ATOM 580 CA VAL B 18 -2.646 -7.924 -1.336 1.00 0.00 C ATOM 581 C VAL B 18 -3.981 -8.666 -1.414 1.00 0.00 C ATOM 582 O VAL B 18 -4.072 -9.838 -1.105 1.00 0.00 O ATOM 583 CB VAL B 18 -2.680 -6.936 -0.168 1.00 0.00 C ATOM 584 CG1 VAL B 18 -3.151 -7.653 1.098 1.00 0.00 C ATOM 585 CG2 VAL B 18 -1.276 -6.371 0.060 1.00 0.00 C ATOM 0 H VAL B 18 -2.527 -6.172 -2.544 1.00 0.00 H new ATOM 0 HA VAL B 18 -1.839 -8.640 -1.182 1.00 0.00 H new ATOM 0 HB VAL B 18 -3.368 -6.124 -0.401 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -3.174 -6.947 1.928 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -4.150 -8.057 0.937 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -2.464 -8.466 1.332 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -1.298 -5.667 0.892 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.589 -7.185 0.292 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.939 -5.858 -0.841 1.00 0.00 H new ATOM 595 N CYS B 19 -5.021 -7.993 -1.827 1.00 0.00 N ATOM 596 CA CYS B 19 -6.349 -8.659 -1.928 1.00 0.00 C ATOM 597 C CYS B 19 -6.494 -9.302 -3.309 1.00 0.00 C ATOM 598 O CYS B 19 -6.199 -10.464 -3.498 1.00 0.00 O ATOM 599 CB CYS B 19 -7.457 -7.626 -1.729 1.00 0.00 C ATOM 600 SG CYS B 19 -8.182 -7.829 -0.084 1.00 0.00 S ATOM 0 H CYS B 19 -5.007 -7.010 -2.099 1.00 0.00 H new ATOM 0 HA CYS B 19 -6.428 -9.427 -1.159 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -7.054 -6.619 -1.839 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -8.224 -7.748 -2.494 1.00 0.00 H new ATOM 605 N GLY B 20 -6.946 -8.552 -4.277 1.00 0.00 N ATOM 606 CA GLY B 20 -7.107 -9.122 -5.646 1.00 0.00 C ATOM 607 C GLY B 20 -8.547 -8.915 -6.122 1.00 0.00 C ATOM 608 O GLY B 20 -9.014 -7.802 -6.253 1.00 0.00 O ATOM 0 H GLY B 20 -7.210 -7.572 -4.180 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -6.413 -8.641 -6.335 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -6.865 -10.185 -5.639 1.00 0.00 H new ATOM 612 N GLU B 21 -9.254 -9.983 -6.380 1.00 0.00 N ATOM 613 CA GLU B 21 -10.665 -9.849 -6.846 1.00 0.00 C ATOM 614 C GLU B 21 -11.504 -9.193 -5.746 1.00 0.00 C ATOM 615 O GLU B 21 -12.482 -8.525 -6.013 1.00 0.00 O ATOM 616 CB GLU B 21 -11.232 -11.233 -7.162 1.00 0.00 C ATOM 617 CG GLU B 21 -10.668 -11.726 -8.496 1.00 0.00 C ATOM 618 CD GLU B 21 -10.979 -13.215 -8.661 1.00 0.00 C ATOM 619 OE1 GLU B 21 -11.087 -13.895 -7.653 1.00 0.00 O ATOM 620 OE2 GLU B 21 -11.106 -13.651 -9.793 1.00 0.00 O ATOM 0 H GLU B 21 -8.916 -10.941 -6.288 1.00 0.00 H new ATOM 0 HA GLU B 21 -10.694 -9.232 -7.744 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -10.976 -11.933 -6.366 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -12.320 -11.189 -7.210 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -11.103 -11.159 -9.319 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -9.591 -11.562 -8.531 1.00 0.00 H new ATOM 627 N ARG B 22 -11.129 -9.386 -4.511 1.00 0.00 N ATOM 628 CA ARG B 22 -11.904 -8.778 -3.394 1.00 0.00 C ATOM 629 C ARG B 22 -12.005 -7.268 -3.602 1.00 0.00 C ATOM 630 O ARG B 22 -13.046 -6.747 -3.952 1.00 0.00 O ATOM 631 CB ARG B 22 -11.193 -9.063 -2.069 1.00 0.00 C ATOM 632 CG ARG B 22 -11.049 -10.573 -1.880 1.00 0.00 C ATOM 633 CD ARG B 22 -12.435 -11.212 -1.778 1.00 0.00 C ATOM 634 NE ARG B 22 -12.290 -12.692 -1.688 1.00 0.00 N ATOM 635 CZ ARG B 22 -13.301 -13.431 -1.309 1.00 0.00 C ATOM 636 NH1 ARG B 22 -14.444 -12.875 -1.008 1.00 0.00 N ATOM 637 NH2 ARG B 22 -13.166 -14.726 -1.231 1.00 0.00 N ATOM 0 H ARG B 22 -10.320 -9.938 -4.228 1.00 0.00 H new ATOM 0 HA ARG B 22 -12.906 -9.207 -3.372 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -10.211 -8.590 -2.062 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -11.759 -8.635 -1.241 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -10.500 -11.004 -2.717 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -10.473 -10.784 -0.979 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -12.959 -10.833 -0.901 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -13.035 -10.946 -2.648 1.00 0.00 H new ATOM 0 HE ARG B 22 -11.400 -13.131 -1.923 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -14.550 -11.862 -1.068 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -15.231 -13.454 -0.713 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -12.274 -15.161 -1.465 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -13.953 -15.304 -0.936 1.00 0.00 H new ATOM 651 N GLY B 23 -10.933 -6.558 -3.390 1.00 0.00 N ATOM 652 CA GLY B 23 -10.967 -5.080 -3.575 1.00 0.00 C ATOM 653 C GLY B 23 -10.282 -4.403 -2.390 1.00 0.00 C ATOM 654 O GLY B 23 -9.894 -5.045 -1.435 1.00 0.00 O ATOM 0 H GLY B 23 -10.033 -6.938 -3.096 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -10.465 -4.807 -4.503 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -11.998 -4.737 -3.657 1.00 0.00 H new ATOM 658 N PHE B 24 -10.128 -3.108 -2.440 1.00 0.00 N ATOM 659 CA PHE B 24 -9.467 -2.397 -1.313 1.00 0.00 C ATOM 660 C PHE B 24 -9.821 -0.910 -1.365 1.00 0.00 C ATOM 661 O PHE B 24 -9.966 -0.334 -2.425 1.00 0.00 O ATOM 662 CB PHE B 24 -7.950 -2.566 -1.425 1.00 0.00 C ATOM 663 CG PHE B 24 -7.471 -1.978 -2.728 1.00 0.00 C ATOM 664 CD1 PHE B 24 -7.553 -2.732 -3.902 1.00 0.00 C ATOM 665 CD2 PHE B 24 -6.945 -0.681 -2.764 1.00 0.00 C ATOM 666 CE1 PHE B 24 -7.110 -2.193 -5.113 1.00 0.00 C ATOM 667 CE2 PHE B 24 -6.502 -0.141 -3.976 1.00 0.00 C ATOM 668 CZ PHE B 24 -6.583 -0.896 -5.150 1.00 0.00 C ATOM 0 H PHE B 24 -10.431 -2.514 -3.212 1.00 0.00 H new ATOM 0 HA PHE B 24 -9.812 -2.816 -0.368 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -7.456 -2.072 -0.588 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -7.687 -3.622 -1.372 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -7.959 -3.732 -3.873 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.881 -0.098 -1.857 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -7.174 -2.776 -6.020 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -6.097 0.860 -4.005 1.00 0.00 H new ATOM 0 HZ PHE B 24 -6.239 -0.479 -6.085 1.00 0.00 H new ATOM 678 N PHE B 25 -9.957 -0.283 -0.230 1.00 0.00 N ATOM 679 CA PHE B 25 -10.297 1.166 -0.218 1.00 0.00 C ATOM 680 C PHE B 25 -9.047 1.972 0.145 1.00 0.00 C ATOM 681 O PHE B 25 -8.737 2.171 1.303 1.00 0.00 O ATOM 682 CB PHE B 25 -11.411 1.439 0.802 1.00 0.00 C ATOM 683 CG PHE B 25 -11.009 0.927 2.166 1.00 0.00 C ATOM 684 CD1 PHE B 25 -11.154 -0.429 2.477 1.00 0.00 C ATOM 685 CD2 PHE B 25 -10.502 1.814 3.124 1.00 0.00 C ATOM 686 CE1 PHE B 25 -10.788 -0.901 3.744 1.00 0.00 C ATOM 687 CE2 PHE B 25 -10.136 1.343 4.391 1.00 0.00 C ATOM 688 CZ PHE B 25 -10.279 -0.015 4.701 1.00 0.00 C ATOM 0 H PHE B 25 -9.847 -0.711 0.689 1.00 0.00 H new ATOM 0 HA PHE B 25 -10.650 1.464 -1.206 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -11.613 2.509 0.853 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -12.334 0.955 0.482 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -11.548 -1.113 1.740 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -10.393 2.862 2.885 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -10.898 -1.948 3.983 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.744 2.027 5.129 1.00 0.00 H new ATOM 0 HZ PHE B 25 -9.997 -0.379 5.678 1.00 0.00 H new ATOM 698 N TYR B 26 -8.322 2.425 -0.839 1.00 0.00 N ATOM 699 CA TYR B 26 -7.086 3.206 -0.559 1.00 0.00 C ATOM 700 C TYR B 26 -7.458 4.631 -0.145 1.00 0.00 C ATOM 701 O TYR B 26 -8.311 5.261 -0.739 1.00 0.00 O ATOM 702 CB TYR B 26 -6.220 3.254 -1.818 1.00 0.00 C ATOM 703 CG TYR B 26 -4.930 3.974 -1.517 1.00 0.00 C ATOM 704 CD1 TYR B 26 -4.275 3.757 -0.298 1.00 0.00 C ATOM 705 CD2 TYR B 26 -4.385 4.859 -2.455 1.00 0.00 C ATOM 706 CE1 TYR B 26 -3.078 4.424 -0.017 1.00 0.00 C ATOM 707 CE2 TYR B 26 -3.187 5.526 -2.175 1.00 0.00 C ATOM 708 CZ TYR B 26 -2.532 5.307 -0.956 1.00 0.00 C ATOM 709 OH TYR B 26 -1.351 5.963 -0.679 1.00 0.00 O ATOM 0 H TYR B 26 -8.533 2.288 -1.827 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.533 2.728 0.249 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.011 2.243 -2.167 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.754 3.764 -2.620 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.695 3.074 0.426 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -4.889 5.027 -3.395 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -2.575 4.258 0.924 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -2.767 6.209 -2.898 1.00 0.00 H new ATOM 0 HH TYR B 26 -1.110 6.537 -1.436 1.00 0.00 H new ATOM 719 N THR B 27 -6.822 5.143 0.872 1.00 0.00 N ATOM 720 CA THR B 27 -7.134 6.528 1.326 1.00 0.00 C ATOM 721 C THR B 27 -5.852 7.366 1.309 1.00 0.00 C ATOM 722 O THR B 27 -5.296 7.667 2.344 1.00 0.00 O ATOM 723 CB THR B 27 -7.696 6.486 2.749 1.00 0.00 C ATOM 724 OG1 THR B 27 -7.335 5.256 3.363 1.00 0.00 O ATOM 725 CG2 THR B 27 -9.220 6.609 2.702 1.00 0.00 C ATOM 0 H THR B 27 -6.100 4.663 1.409 1.00 0.00 H new ATOM 0 HA THR B 27 -7.872 6.973 0.659 1.00 0.00 H new ATOM 0 HB THR B 27 -7.286 7.314 3.327 1.00 0.00 H new ATOM 0 HG1 THR B 27 -7.693 5.228 4.275 1.00 0.00 H new ATOM 0 HG21 THR B 27 -9.619 6.579 3.716 1.00 0.00 H new ATOM 0 HG22 THR B 27 -9.494 7.553 2.232 1.00 0.00 H new ATOM 0 HG23 THR B 27 -9.634 5.782 2.125 1.00 0.00 H new