USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 333 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 GLN : amide:sc= -0.13 K(o=0.18,f=-3.7) USER MOD Set 1.2: A 12 SER OG : rot 106:sc= 0.329 USER MOD Set 1.3: A 14 TYR OH : rot 180:sc= 0 USER MOD Set 1.4: A 15 GLN : amide:sc= -0.0166 K(o=0.18,f=-2.7!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0315 USER MOD Single : A 9 SER OG : rot -52:sc= 1.3 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot -130:sc= -0.331 USER MOD Single : A 21 ASN : amide:sc= -0.607 K(o=-0.61,f=-3.7!) USER MOD Single : B 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= 0.0604 K(o=0.06,f=-0.6) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : B 5 HIS : no HD1:sc= -0.843 K(o=-0.84,f=-2.5!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0274 USER MOD Single : B 10 HIS : no HD1:sc= -0.011 X(o=-0.011,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 0.405 -0.394 -3.775 1.00 25.00 N ATOM 11 CA ILE A 2 0.007 -0.858 -5.131 1.00 25.00 C ATOM 12 C ILE A 2 -0.312 -2.364 -5.197 1.00 25.00 C ATOM 13 O ILE A 2 -1.305 -2.749 -5.834 1.00 25.00 O ATOM 14 CB ILE A 2 1.079 -0.456 -6.177 1.00 25.00 C ATOM 15 CG1 ILE A 2 0.633 -0.818 -7.601 1.00 25.00 C ATOM 16 CG2 ILE A 2 2.486 -1.122 -5.804 1.00 25.00 C ATOM 17 CD1 ILE A 2 1.604 -0.345 -8.673 1.00 25.00 C ATOM 0 HA ILE A 2 -0.928 -0.353 -5.373 1.00 25.00 H new ATOM 0 HB ILE A 2 1.201 0.627 -6.153 1.00 25.00 H new ATOM 0 HG12 ILE A 2 0.519 -1.900 -7.675 1.00 25.00 H new ATOM 0 HG13 ILE A 2 -0.347 -0.381 -7.790 1.00 25.00 H new ATOM 0 HG21 ILE A 2 3.232 -0.834 -6.544 1.00 25.00 H new ATOM 0 HG22 ILE A 2 2.801 -0.779 -4.818 1.00 25.00 H new ATOM 0 HG23 ILE A 2 2.384 -2.207 -5.795 1.00 25.00 H new ATOM 0 HD11 ILE A 2 1.230 -0.633 -9.655 1.00 25.00 H new ATOM 0 HD12 ILE A 2 1.699 0.740 -8.624 1.00 25.00 H new ATOM 0 HD13 ILE A 2 2.579 -0.803 -8.508 1.00 25.00 H new ATOM 29 N VAL A 3 0.434 -3.188 -4.455 1.00 25.00 N ATOM 30 CA VAL A 3 0.230 -4.631 -4.538 1.00 25.00 C ATOM 31 C VAL A 3 -1.121 -5.035 -3.944 1.00 25.00 C ATOM 32 O VAL A 3 -1.815 -5.863 -4.495 1.00 25.00 O ATOM 33 CB VAL A 3 1.370 -5.421 -3.801 1.00 25.00 C ATOM 34 CG1 VAL A 3 1.160 -6.993 -3.909 1.00 25.00 C ATOM 35 CG2 VAL A 3 2.732 -5.083 -4.399 1.00 25.00 C ATOM 0 H VAL A 3 1.164 -2.889 -3.808 1.00 25.00 H new ATOM 0 HA VAL A 3 0.250 -4.888 -5.597 1.00 25.00 H new ATOM 0 HB VAL A 3 1.331 -5.123 -2.753 1.00 25.00 H new ATOM 0 HG11 VAL A 3 1.969 -7.505 -3.387 1.00 25.00 H new ATOM 0 HG12 VAL A 3 0.207 -7.265 -3.456 1.00 25.00 H new ATOM 0 HG13 VAL A 3 1.161 -7.289 -4.958 1.00 25.00 H new ATOM 0 HG21 VAL A 3 3.508 -5.640 -3.875 1.00 25.00 H new ATOM 0 HG22 VAL A 3 2.743 -5.352 -5.455 1.00 25.00 H new ATOM 0 HG23 VAL A 3 2.920 -4.014 -4.295 1.00 25.00 H new ATOM 45 N GLU A 4 -1.510 -4.398 -2.847 1.00 25.00 N ATOM 46 CA GLU A 4 -2.810 -4.680 -2.226 1.00 25.00 C ATOM 47 C GLU A 4 -3.967 -4.536 -3.186 1.00 25.00 C ATOM 48 O GLU A 4 -4.861 -5.355 -3.231 1.00 25.00 O ATOM 49 CB GLU A 4 -2.980 -3.785 -1.009 1.00 25.00 C ATOM 50 CG GLU A 4 -2.728 -4.436 0.307 1.00 25.00 C ATOM 51 CD GLU A 4 -3.966 -4.985 0.957 1.00 25.00 C ATOM 52 OE1 GLU A 4 -4.559 -5.931 0.365 1.00 25.00 O ATOM 53 OE2 GLU A 4 -4.408 -4.429 1.955 1.00 25.00 O ATOM 0 H GLU A 4 -0.955 -3.689 -2.368 1.00 25.00 H new ATOM 0 HA GLU A 4 -2.819 -5.726 -1.918 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -2.306 -2.934 -1.109 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -3.996 -3.389 -1.010 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -2.011 -5.245 0.170 1.00 25.00 H new ATOM 0 HG3 GLU A 4 -2.267 -3.711 0.978 1.00 25.00 H new ATOM 60 N GLN A 5 -3.900 -3.521 -4.037 1.00 25.00 N ATOM 61 CA GLN A 5 -4.954 -3.267 -5.053 1.00 25.00 C ATOM 62 C GLN A 5 -4.854 -4.234 -6.227 1.00 25.00 C ATOM 63 O GLN A 5 -5.880 -4.721 -6.695 1.00 25.00 O ATOM 64 CB GLN A 5 -4.805 -1.834 -5.553 1.00 25.00 C ATOM 65 CG GLN A 5 -6.121 -1.300 -6.218 1.00 25.00 C ATOM 66 CD GLN A 5 -6.005 0.203 -6.542 1.00 25.00 C ATOM 67 OE1 GLN A 5 -5.162 0.898 -6.070 1.00 25.00 O ATOM 68 NE2 GLN A 5 -6.806 0.658 -7.437 1.00 25.00 N ATOM 0 H GLN A 5 -3.132 -2.850 -4.057 1.00 25.00 H new ATOM 0 HA GLN A 5 -5.929 -3.417 -4.590 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -4.532 -1.187 -4.720 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -3.989 -1.785 -6.275 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -6.323 -1.858 -7.132 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -6.965 -1.467 -5.549 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -7.524 0.052 -7.834 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -6.724 1.625 -7.751 1.00 25.00 H new ATOM 77 N CYS A 6 -3.645 -4.455 -6.708 1.00 25.00 N ATOM 78 CA CYS A 6 -3.436 -5.375 -7.792 1.00 25.00 C ATOM 79 C CYS A 6 -3.871 -6.809 -7.397 1.00 25.00 C ATOM 80 O CYS A 6 -4.227 -7.662 -8.231 1.00 25.00 O ATOM 81 CB CYS A 6 -1.968 -5.340 -8.197 1.00 25.00 C ATOM 82 SG CYS A 6 -1.589 -5.985 -9.837 1.00 25.00 S ATOM 0 H CYS A 6 -2.798 -4.006 -6.360 1.00 25.00 H new ATOM 0 HA CYS A 6 -4.050 -5.075 -8.641 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -1.621 -4.308 -8.144 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -1.395 -5.907 -7.463 1.00 25.00 H new ATOM 87 N CYS A 7 -3.865 -7.061 -6.078 1.00 25.00 N ATOM 88 CA CYS A 7 -4.363 -8.323 -5.520 1.00 25.00 C ATOM 89 C CYS A 7 -5.888 -8.336 -5.422 1.00 25.00 C ATOM 90 O CYS A 7 -6.572 -9.041 -6.144 1.00 25.00 O ATOM 91 CB CYS A 7 -3.773 -8.573 -4.128 1.00 25.00 C ATOM 92 SG CYS A 7 -2.253 -9.577 -4.154 1.00 25.00 S ATOM 0 H CYS A 7 -3.519 -6.404 -5.379 1.00 25.00 H new ATOM 0 HA CYS A 7 -4.049 -9.114 -6.200 1.00 25.00 H new ATOM 0 HB2 CYS A 7 -3.558 -7.615 -3.655 1.00 25.00 H new ATOM 0 HB3 CYS A 7 -4.519 -9.073 -3.510 1.00 25.00 H new ATOM 97 N THR A 8 -6.430 -7.581 -4.492 1.00 25.00 N ATOM 98 CA THR A 8 -7.888 -7.592 -4.145 1.00 25.00 C ATOM 99 C THR A 8 -8.835 -6.987 -5.170 1.00 25.00 C ATOM 100 O THR A 8 -10.006 -6.780 -4.900 1.00 25.00 O ATOM 101 CB THR A 8 -8.100 -6.851 -2.798 1.00 25.00 C ATOM 102 OG1 THR A 8 -6.864 -6.845 -2.093 1.00 25.00 O ATOM 103 CG2 THR A 8 -9.096 -7.591 -1.920 1.00 25.00 C ATOM 0 H THR A 8 -5.888 -6.923 -3.931 1.00 25.00 H new ATOM 0 HA THR A 8 -8.144 -8.651 -4.100 1.00 25.00 H new ATOM 0 HB THR A 8 -8.466 -5.847 -3.013 1.00 25.00 H new ATOM 0 HG1 THR A 8 -6.977 -6.379 -1.238 1.00 25.00 H new ATOM 0 HG21 THR A 8 -9.226 -7.051 -0.982 1.00 25.00 H new ATOM 0 HG22 THR A 8 -10.054 -7.660 -2.435 1.00 25.00 H new ATOM 0 HG23 THR A 8 -8.723 -8.594 -1.712 1.00 25.00 H new ATOM 111 N SER A 9 -8.359 -6.743 -6.378 1.00 25.00 N ATOM 112 CA SER A 9 -9.198 -6.223 -7.432 1.00 25.00 C ATOM 113 C SER A 9 -8.618 -6.456 -8.833 1.00 25.00 C ATOM 114 O SER A 9 -7.525 -7.009 -8.993 1.00 25.00 O ATOM 115 CB SER A 9 -9.446 -4.708 -7.199 1.00 25.00 C ATOM 116 OG SER A 9 -8.278 -3.907 -7.442 1.00 25.00 O ATOM 0 H SER A 9 -7.388 -6.899 -6.650 1.00 25.00 H new ATOM 0 HA SER A 9 -10.140 -6.770 -7.393 1.00 25.00 H new ATOM 0 HB2 SER A 9 -10.253 -4.372 -7.851 1.00 25.00 H new ATOM 0 HB3 SER A 9 -9.780 -4.553 -6.173 1.00 25.00 H new ATOM 0 HG SER A 9 -7.522 -4.269 -6.935 1.00 25.00 H new ATOM 122 N ILE A 10 -9.314 -5.996 -9.850 1.00 25.00 N ATOM 123 CA ILE A 10 -8.818 -6.117 -11.221 1.00 25.00 C ATOM 124 C ILE A 10 -7.658 -5.131 -11.368 1.00 25.00 C ATOM 125 O ILE A 10 -7.813 -3.942 -11.088 1.00 25.00 O ATOM 126 CB ILE A 10 -9.897 -5.748 -12.242 1.00 25.00 C ATOM 127 CG1 ILE A 10 -11.044 -6.799 -12.252 1.00 25.00 C ATOM 128 CG2 ILE A 10 -9.236 -5.617 -13.638 1.00 25.00 C ATOM 129 CD1 ILE A 10 -10.660 -8.227 -12.745 1.00 25.00 C ATOM 0 H ILE A 10 -10.220 -5.536 -9.764 1.00 25.00 H new ATOM 0 HA ILE A 10 -8.514 -7.147 -11.406 1.00 25.00 H new ATOM 0 HB ILE A 10 -10.348 -4.795 -11.967 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -11.444 -6.881 -11.241 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -11.849 -6.423 -12.883 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -9.994 -5.354 -14.376 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -8.473 -4.839 -13.608 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -8.775 -6.566 -13.913 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -11.537 -8.873 -12.708 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -10.293 -8.172 -13.770 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -9.881 -8.637 -12.102 1.00 25.00 H new ATOM 141 N CYS A 11 -6.476 -5.598 -11.660 1.00 25.00 N ATOM 142 CA CYS A 11 -5.306 -4.736 -11.634 1.00 25.00 C ATOM 143 C CYS A 11 -5.326 -3.736 -12.824 1.00 25.00 C ATOM 144 O CYS A 11 -5.469 -4.125 -13.999 1.00 25.00 O ATOM 145 CB CYS A 11 -4.072 -5.585 -11.575 1.00 25.00 C ATOM 146 SG CYS A 11 -2.562 -4.691 -11.057 1.00 25.00 S ATOM 0 H CYS A 11 -6.288 -6.566 -11.919 1.00 25.00 H new ATOM 0 HA CYS A 11 -5.312 -4.115 -10.738 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -4.246 -6.410 -10.884 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -3.900 -6.024 -12.558 1.00 25.00 H new ATOM 151 N SER A 12 -5.293 -2.462 -12.525 1.00 25.00 N ATOM 152 CA SER A 12 -5.359 -1.428 -13.579 1.00 25.00 C ATOM 153 C SER A 12 -4.154 -1.529 -14.456 1.00 25.00 C ATOM 154 O SER A 12 -3.069 -1.768 -13.978 1.00 25.00 O ATOM 155 CB SER A 12 -5.430 -0.052 -12.921 1.00 25.00 C ATOM 156 OG SER A 12 -6.500 -0.001 -11.995 1.00 25.00 O ATOM 0 H SER A 12 -5.222 -2.097 -11.575 1.00 25.00 H new ATOM 0 HA SER A 12 -6.247 -1.576 -14.194 1.00 25.00 H new ATOM 0 HB2 SER A 12 -4.490 0.164 -12.412 1.00 25.00 H new ATOM 0 HB3 SER A 12 -5.564 0.716 -13.683 1.00 25.00 H new ATOM 0 HG SER A 12 -6.144 -0.026 -11.082 1.00 25.00 H new ATOM 162 N LEU A 13 -4.304 -1.207 -15.741 1.00 25.00 N ATOM 163 CA LEU A 13 -3.159 -1.246 -16.712 1.00 25.00 C ATOM 164 C LEU A 13 -2.043 -0.291 -16.341 1.00 25.00 C ATOM 165 O LEU A 13 -0.896 -0.650 -16.415 1.00 25.00 O ATOM 166 CB LEU A 13 -3.682 -0.917 -18.154 1.00 25.00 C ATOM 167 CG LEU A 13 -2.568 -0.681 -19.253 1.00 25.00 C ATOM 168 CD1 LEU A 13 -1.798 -1.963 -19.504 1.00 25.00 C ATOM 169 CD2 LEU A 13 -3.090 -0.156 -20.630 1.00 25.00 C ATOM 0 H LEU A 13 -5.191 -0.916 -16.152 1.00 25.00 H new ATOM 0 HA LEU A 13 -2.742 -2.252 -16.680 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -4.323 -1.735 -18.483 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -4.306 -0.025 -18.099 1.00 25.00 H new ATOM 0 HG LEU A 13 -1.937 0.103 -18.834 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -1.035 -1.787 -20.262 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -1.322 -2.289 -18.579 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -2.483 -2.737 -19.852 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -2.250 -0.027 -21.312 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -3.793 -0.875 -21.051 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -3.592 0.801 -20.488 1.00 25.00 H new ATOM 181 N TYR A 14 -2.369 0.915 -15.870 1.00 25.00 N ATOM 182 CA TYR A 14 -1.332 1.848 -15.531 1.00 25.00 C ATOM 183 C TYR A 14 -0.612 1.377 -14.273 1.00 25.00 C ATOM 184 O TYR A 14 0.591 1.510 -14.152 1.00 25.00 O ATOM 185 CB TYR A 14 -1.915 3.319 -15.376 1.00 25.00 C ATOM 186 CG TYR A 14 -3.188 3.431 -14.537 1.00 25.00 C ATOM 187 CD1 TYR A 14 -4.439 3.283 -15.124 1.00 25.00 C ATOM 188 CD2 TYR A 14 -3.130 3.653 -13.142 1.00 25.00 C ATOM 189 CE1 TYR A 14 -5.603 3.345 -14.345 1.00 25.00 C ATOM 190 CE2 TYR A 14 -4.319 3.696 -12.350 1.00 25.00 C ATOM 191 CZ TYR A 14 -5.547 3.534 -12.970 1.00 25.00 C ATOM 192 OH TYR A 14 -6.754 3.536 -12.251 1.00 25.00 O ATOM 0 H TYR A 14 -3.322 1.248 -15.723 1.00 25.00 H new ATOM 0 HA TYR A 14 -0.604 1.888 -16.341 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -1.148 3.951 -14.929 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -2.118 3.718 -16.370 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -4.515 3.119 -16.189 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -2.170 3.793 -12.666 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -6.565 3.243 -14.825 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -4.261 3.853 -11.283 1.00 25.00 H new ATOM 0 HH TYR A 14 -6.568 3.677 -11.299 1.00 25.00 H new ATOM 202 N GLN A 15 -1.329 0.753 -13.353 1.00 25.00 N ATOM 203 CA GLN A 15 -0.671 0.141 -12.206 1.00 25.00 C ATOM 204 C GLN A 15 0.213 -0.987 -12.629 1.00 25.00 C ATOM 205 O GLN A 15 1.333 -1.120 -12.151 1.00 25.00 O ATOM 206 CB GLN A 15 -1.695 -0.277 -11.169 1.00 25.00 C ATOM 207 CG GLN A 15 -2.403 0.923 -10.562 1.00 25.00 C ATOM 208 CD GLN A 15 -3.467 0.547 -9.580 1.00 25.00 C ATOM 209 OE1 GLN A 15 -4.419 -0.173 -9.923 1.00 25.00 O ATOM 210 NE2 GLN A 15 -3.316 0.983 -8.354 1.00 25.00 N ATOM 0 H GLN A 15 -2.344 0.656 -13.373 1.00 25.00 H new ATOM 0 HA GLN A 15 -0.022 0.881 -11.738 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -2.429 -0.938 -11.629 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -1.203 -0.846 -10.380 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -1.668 1.557 -10.066 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -2.848 1.516 -11.361 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -2.518 1.573 -8.117 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -3.996 0.733 -7.636 1.00 25.00 H new ATOM 219 N LEU A 16 -0.267 -1.807 -13.602 1.00 25.00 N ATOM 220 CA LEU A 16 0.526 -2.951 -14.009 1.00 25.00 C ATOM 221 C LEU A 16 1.823 -2.461 -14.700 1.00 25.00 C ATOM 222 O LEU A 16 2.907 -2.913 -14.364 1.00 25.00 O ATOM 223 CB LEU A 16 -0.358 -3.860 -14.890 1.00 25.00 C ATOM 224 CG LEU A 16 0.123 -5.309 -15.090 1.00 25.00 C ATOM 225 CD1 LEU A 16 0.773 -5.404 -16.494 1.00 25.00 C ATOM 226 CD2 LEU A 16 1.011 -5.943 -14.003 1.00 25.00 C ATOM 0 H LEU A 16 -1.157 -1.690 -14.086 1.00 25.00 H new ATOM 0 HA LEU A 16 0.852 -3.548 -13.158 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -1.356 -3.890 -14.453 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -0.453 -3.395 -15.871 1.00 25.00 H new ATOM 0 HG LEU A 16 -0.773 -5.923 -14.998 1.00 25.00 H new ATOM 0 HD11 LEU A 16 1.124 -6.422 -16.664 1.00 25.00 H new ATOM 0 HD12 LEU A 16 0.037 -5.142 -17.254 1.00 25.00 H new ATOM 0 HD13 LEU A 16 1.616 -4.715 -16.552 1.00 25.00 H new ATOM 0 HD21 LEU A 16 1.265 -6.963 -14.290 1.00 25.00 H new ATOM 0 HD22 LEU A 16 1.925 -5.359 -13.893 1.00 25.00 H new ATOM 0 HD23 LEU A 16 0.473 -5.956 -13.055 1.00 25.00 H new ATOM 238 N GLU A 17 1.711 -1.451 -15.561 1.00 25.00 N ATOM 239 CA GLU A 17 2.867 -0.814 -16.212 1.00 25.00 C ATOM 240 C GLU A 17 3.822 -0.171 -15.240 1.00 25.00 C ATOM 241 O GLU A 17 5.019 -0.186 -15.447 1.00 25.00 O ATOM 242 CB GLU A 17 2.416 0.297 -17.164 1.00 25.00 C ATOM 243 CG GLU A 17 1.740 -0.283 -18.381 1.00 25.00 C ATOM 244 CD GLU A 17 2.689 -0.363 -19.522 1.00 25.00 C ATOM 245 OE1 GLU A 17 3.807 -0.893 -19.348 1.00 25.00 O ATOM 246 OE2 GLU A 17 2.261 -0.009 -20.640 1.00 25.00 O ATOM 0 H GLU A 17 0.815 -1.046 -15.831 1.00 25.00 H new ATOM 0 HA GLU A 17 3.370 -1.626 -16.737 1.00 25.00 H new ATOM 0 HB2 GLU A 17 1.731 0.969 -16.647 1.00 25.00 H new ATOM 0 HB3 GLU A 17 3.277 0.892 -17.469 1.00 25.00 H new ATOM 0 HG2 GLU A 17 1.356 -1.277 -18.151 1.00 25.00 H new ATOM 0 HG3 GLU A 17 0.884 0.333 -18.656 1.00 25.00 H new ATOM 253 N ASN A 18 3.328 0.309 -14.111 1.00 25.00 N ATOM 254 CA ASN A 18 4.231 0.885 -13.107 1.00 25.00 C ATOM 255 C ASN A 18 5.172 -0.102 -12.472 1.00 25.00 C ATOM 256 O ASN A 18 6.121 0.292 -11.828 1.00 25.00 O ATOM 257 CB ASN A 18 3.383 1.547 -12.018 1.00 25.00 C ATOM 258 CG ASN A 18 4.049 2.745 -11.384 1.00 25.00 C ATOM 259 OD1 ASN A 18 4.142 3.815 -11.975 1.00 25.00 O ATOM 260 ND2 ASN A 18 4.419 2.612 -10.129 1.00 25.00 N ATOM 0 H ASN A 18 2.339 0.317 -13.863 1.00 25.00 H new ATOM 0 HA ASN A 18 4.864 1.602 -13.630 1.00 25.00 H new ATOM 0 HB2 ASN A 18 2.430 1.856 -12.448 1.00 25.00 H new ATOM 0 HB3 ASN A 18 3.161 0.812 -11.244 1.00 25.00 H new ATOM 0 HD21 ASN A 18 4.795 3.412 -9.621 1.00 25.00 H new ATOM 0 HD22 ASN A 18 4.330 1.709 -9.664 1.00 25.00 H new ATOM 267 N TYR A 19 4.880 -1.380 -12.635 1.00 25.00 N ATOM 268 CA TYR A 19 5.793 -2.415 -12.159 1.00 25.00 C ATOM 269 C TYR A 19 6.955 -2.617 -13.109 1.00 25.00 C ATOM 270 O TYR A 19 7.974 -3.181 -12.747 1.00 25.00 O ATOM 271 CB TYR A 19 5.104 -3.777 -11.920 1.00 25.00 C ATOM 272 CG TYR A 19 4.163 -3.886 -10.772 1.00 25.00 C ATOM 273 CD1 TYR A 19 4.605 -3.808 -9.463 1.00 25.00 C ATOM 274 CD2 TYR A 19 2.782 -4.104 -11.017 1.00 25.00 C ATOM 275 CE1 TYR A 19 3.663 -3.914 -8.367 1.00 25.00 C ATOM 276 CE2 TYR A 19 1.821 -4.173 -9.958 1.00 25.00 C ATOM 277 CZ TYR A 19 2.278 -4.081 -8.646 1.00 25.00 C ATOM 278 OH TYR A 19 1.414 -4.187 -7.594 1.00 25.00 O ATOM 0 H TYR A 19 4.033 -1.727 -13.085 1.00 25.00 H new ATOM 0 HA TYR A 19 6.158 -2.048 -11.200 1.00 25.00 H new ATOM 0 HB2 TYR A 19 4.559 -4.040 -12.826 1.00 25.00 H new ATOM 0 HB3 TYR A 19 5.883 -4.528 -11.787 1.00 25.00 H new ATOM 0 HD1 TYR A 19 5.656 -3.668 -9.257 1.00 25.00 H new ATOM 0 HD2 TYR A 19 2.445 -4.222 -12.036 1.00 25.00 H new ATOM 0 HE1 TYR A 19 4.010 -3.867 -7.345 1.00 25.00 H new ATOM 0 HE2 TYR A 19 0.769 -4.293 -10.171 1.00 25.00 H new ATOM 0 HH TYR A 19 0.837 -4.969 -7.722 1.00 25.00 H new ATOM 288 N CYS A 20 6.818 -2.105 -14.361 1.00 25.00 N ATOM 289 CA CYS A 20 7.831 -2.264 -15.388 1.00 25.00 C ATOM 290 C CYS A 20 8.636 -0.953 -15.395 1.00 25.00 C ATOM 291 O CYS A 20 8.234 0.029 -14.850 1.00 25.00 O ATOM 292 CB CYS A 20 7.140 -2.508 -16.749 1.00 25.00 C ATOM 293 SG CYS A 20 8.143 -3.308 -18.036 1.00 25.00 S ATOM 0 H CYS A 20 6.000 -1.577 -14.665 1.00 25.00 H new ATOM 0 HA CYS A 20 8.488 -3.113 -15.201 1.00 25.00 H new ATOM 0 HB2 CYS A 20 6.254 -3.120 -16.577 1.00 25.00 H new ATOM 0 HB3 CYS A 20 6.795 -1.548 -17.133 1.00 25.00 H new ATOM 298 N ASN A 21 9.829 -0.994 -16.007 1.00 25.00 N ATOM 299 CA ASN A 21 10.676 0.198 -16.131 1.00 25.00 C ATOM 300 C ASN A 21 10.048 1.123 -17.147 1.00 25.00 C ATOM 301 O ASN A 21 9.057 0.706 -17.808 1.00 25.00 O ATOM 302 CB ASN A 21 12.163 -0.136 -16.516 1.00 25.00 C ATOM 303 CG ASN A 21 12.302 -0.740 -17.913 1.00 25.00 C ATOM 304 OD1 ASN A 21 11.682 -0.388 -18.882 1.00 25.00 O ATOM 305 ND2 ASN A 21 13.216 -1.642 -18.039 1.00 25.00 N ATOM 306 OXT ASN A 21 10.602 2.268 -17.286 1.00 25.00 O ATOM 0 H ASN A 21 10.226 -1.837 -16.422 1.00 25.00 H new ATOM 0 HA ASN A 21 10.731 0.681 -15.155 1.00 25.00 H new ATOM 0 HB2 ASN A 21 12.759 0.775 -16.460 1.00 25.00 H new ATOM 0 HB3 ASN A 21 12.574 -0.831 -15.784 1.00 25.00 H new ATOM 0 HD21 ASN A 21 13.407 -2.050 -18.954 1.00 25.00 H new ATOM 0 HD22 ASN A 21 13.747 -1.947 -17.223 1.00 25.00 H new ATOM 314 N PHE B 1 -2.982 -6.077 -22.960 1.00 25.00 N ATOM 315 CA PHE B 1 -3.084 -6.565 -21.569 1.00 25.00 C ATOM 316 C PHE B 1 -4.493 -6.997 -21.237 1.00 25.00 C ATOM 317 O PHE B 1 -5.462 -6.220 -21.449 1.00 25.00 O ATOM 318 CB PHE B 1 -2.647 -5.474 -20.601 1.00 25.00 C ATOM 319 CG PHE B 1 -2.827 -5.840 -19.145 1.00 25.00 C ATOM 320 CD1 PHE B 1 -2.273 -7.049 -18.646 1.00 25.00 C ATOM 321 CD2 PHE B 1 -3.469 -4.988 -18.247 1.00 25.00 C ATOM 322 CE1 PHE B 1 -2.416 -7.408 -17.305 1.00 25.00 C ATOM 323 CE2 PHE B 1 -3.626 -5.339 -16.914 1.00 25.00 C ATOM 324 CZ PHE B 1 -3.124 -6.581 -16.429 1.00 25.00 C ATOM 0 H1 PHE B 1 -2.002 -5.788 -23.156 1.00 25.00 H new ATOM 0 H2 PHE B 1 -3.257 -6.836 -23.615 1.00 25.00 H new ATOM 0 H3 PHE B 1 -3.615 -5.262 -23.089 1.00 25.00 H new ATOM 0 HA PHE B 1 -2.428 -7.430 -21.471 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -1.597 -5.242 -20.780 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -3.214 -4.567 -20.811 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -1.732 -7.701 -19.316 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -3.850 -4.039 -18.595 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -1.979 -8.327 -16.944 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -4.133 -4.665 -16.239 1.00 25.00 H new ATOM 0 HZ PHE B 1 -3.288 -6.878 -15.404 1.00 25.00 H new ATOM 336 N VAL B 2 -4.643 -8.230 -20.750 1.00 25.00 N ATOM 337 CA VAL B 2 -5.930 -8.688 -20.277 1.00 25.00 C ATOM 338 C VAL B 2 -5.975 -8.440 -18.805 1.00 25.00 C ATOM 339 O VAL B 2 -5.281 -9.078 -18.009 1.00 25.00 O ATOM 340 CB VAL B 2 -6.112 -10.163 -20.516 1.00 25.00 C ATOM 341 CG1 VAL B 2 -7.502 -10.641 -20.005 1.00 25.00 C ATOM 342 CG2 VAL B 2 -5.987 -10.487 -22.028 1.00 25.00 C ATOM 0 H VAL B 2 -3.892 -8.916 -20.677 1.00 25.00 H new ATOM 0 HA VAL B 2 -6.719 -8.158 -20.810 1.00 25.00 H new ATOM 0 HB VAL B 2 -5.331 -10.687 -19.965 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -7.609 -11.710 -20.189 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -7.583 -10.447 -18.935 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -8.289 -10.101 -20.532 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -6.121 -11.558 -22.183 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -6.751 -9.942 -22.581 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -5.000 -10.190 -22.383 1.00 25.00 H new ATOM 352 N ASN B 3 -6.776 -7.454 -18.439 1.00 25.00 N ATOM 353 CA ASN B 3 -6.899 -7.041 -17.055 1.00 25.00 C ATOM 354 C ASN B 3 -7.498 -8.155 -16.254 1.00 25.00 C ATOM 355 O ASN B 3 -8.538 -8.725 -16.609 1.00 25.00 O ATOM 356 CB ASN B 3 -7.739 -5.776 -16.956 1.00 25.00 C ATOM 357 CG ASN B 3 -7.089 -4.587 -17.636 1.00 25.00 C ATOM 358 OD1 ASN B 3 -7.017 -4.486 -18.829 1.00 25.00 O ATOM 359 ND2 ASN B 3 -6.660 -3.656 -16.849 1.00 25.00 N ATOM 0 H ASN B 3 -7.355 -6.922 -19.089 1.00 25.00 H new ATOM 0 HA ASN B 3 -5.912 -6.816 -16.651 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -8.715 -5.957 -17.405 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -7.910 -5.540 -15.906 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -6.247 -2.809 -17.239 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -6.734 -3.769 -15.838 1.00 25.00 H new ATOM 366 N GLN B 4 -6.833 -8.455 -15.146 1.00 25.00 N ATOM 367 CA GLN B 4 -7.191 -9.558 -14.260 1.00 25.00 C ATOM 368 C GLN B 4 -6.785 -9.217 -12.820 1.00 25.00 C ATOM 369 O GLN B 4 -5.933 -8.320 -12.582 1.00 25.00 O ATOM 370 CB GLN B 4 -6.387 -10.776 -14.677 1.00 25.00 C ATOM 371 CG GLN B 4 -7.225 -11.938 -15.116 1.00 25.00 C ATOM 372 CD GLN B 4 -6.497 -12.868 -16.062 1.00 25.00 C ATOM 373 OE1 GLN B 4 -6.480 -12.649 -17.257 1.00 25.00 O ATOM 374 NE2 GLN B 4 -5.865 -13.893 -15.515 1.00 25.00 N ATOM 0 H GLN B 4 -6.016 -7.931 -14.831 1.00 25.00 H new ATOM 0 HA GLN B 4 -8.264 -9.739 -14.318 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -5.718 -10.496 -15.491 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -5.760 -11.088 -13.842 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -7.546 -12.499 -14.239 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -8.126 -11.566 -15.603 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -5.907 -14.038 -14.506 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -5.336 -14.538 -16.102 1.00 25.00 H new ATOM 383 N HIS B 5 -7.288 -9.981 -11.878 1.00 25.00 N ATOM 384 CA HIS B 5 -6.758 -9.990 -10.494 1.00 25.00 C ATOM 385 C HIS B 5 -5.361 -10.643 -10.626 1.00 25.00 C ATOM 386 O HIS B 5 -5.274 -11.744 -11.201 1.00 25.00 O ATOM 387 CB HIS B 5 -7.663 -10.841 -9.613 1.00 25.00 C ATOM 388 CG HIS B 5 -8.941 -10.214 -9.228 1.00 25.00 C ATOM 389 ND1 HIS B 5 -10.008 -10.003 -10.074 1.00 25.00 N ATOM 390 CD2 HIS B 5 -9.362 -9.745 -8.014 1.00 25.00 C ATOM 391 CE1 HIS B 5 -10.958 -9.381 -9.375 1.00 25.00 C ATOM 392 NE2 HIS B 5 -10.643 -9.206 -8.124 1.00 25.00 N ATOM 0 H HIS B 5 -8.071 -10.617 -12.027 1.00 25.00 H new ATOM 0 HA HIS B 5 -6.708 -8.998 -10.045 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -7.878 -11.773 -10.135 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -7.118 -11.102 -8.706 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -8.785 -9.786 -7.102 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -11.894 -9.055 -9.803 1.00 25.00 H new ATOM 0 HE2 HIS B 5 -11.205 -8.773 -7.391 1.00 25.00 H new ATOM 400 N LEU B 6 -4.306 -10.034 -10.096 1.00 25.00 N ATOM 401 CA LEU B 6 -2.941 -10.610 -10.210 1.00 25.00 C ATOM 402 C LEU B 6 -2.271 -10.943 -8.849 1.00 25.00 C ATOM 403 O LEU B 6 -1.078 -10.735 -8.614 1.00 25.00 O ATOM 404 CB LEU B 6 -2.010 -9.662 -11.005 1.00 25.00 C ATOM 405 CG LEU B 6 -2.493 -9.340 -12.414 1.00 25.00 C ATOM 406 CD1 LEU B 6 -1.548 -8.261 -12.960 1.00 25.00 C ATOM 407 CD2 LEU B 6 -2.517 -10.512 -13.383 1.00 25.00 C ATOM 0 H LEU B 6 -4.352 -9.152 -9.586 1.00 25.00 H new ATOM 0 HA LEU B 6 -3.078 -11.554 -10.738 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -1.901 -8.730 -10.450 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -1.020 -10.114 -11.068 1.00 25.00 H new ATOM 0 HG LEU B 6 -3.533 -9.024 -12.337 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -1.850 -7.992 -13.972 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -1.594 -7.379 -12.321 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -0.528 -8.645 -12.975 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -2.876 -10.173 -14.355 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -1.511 -10.917 -13.489 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -3.182 -11.287 -13.001 1.00 25.00 H new ATOM 419 N CYS B 7 -3.038 -11.503 -7.915 1.00 25.00 N ATOM 420 CA CYS B 7 -2.487 -11.910 -6.628 1.00 25.00 C ATOM 421 C CYS B 7 -1.754 -13.312 -6.678 1.00 25.00 C ATOM 422 O CYS B 7 -2.237 -14.333 -6.166 1.00 25.00 O ATOM 423 CB CYS B 7 -3.573 -11.928 -5.593 1.00 25.00 C ATOM 424 SG CYS B 7 -2.894 -11.525 -3.981 1.00 25.00 S ATOM 0 H CYS B 7 -4.036 -11.683 -8.026 1.00 25.00 H new ATOM 0 HA CYS B 7 -1.728 -11.175 -6.361 1.00 25.00 H new ATOM 0 HB2 CYS B 7 -4.351 -11.212 -5.858 1.00 25.00 H new ATOM 0 HB3 CYS B 7 -4.042 -12.912 -5.563 1.00 25.00 H new ATOM 429 N GLY B 8 -0.535 -13.312 -7.246 1.00 25.00 N ATOM 430 CA GLY B 8 0.219 -14.528 -7.393 1.00 25.00 C ATOM 431 C GLY B 8 1.159 -14.435 -8.564 1.00 25.00 C ATOM 432 O GLY B 8 1.447 -13.380 -9.061 1.00 25.00 O ATOM 0 H GLY B 8 -0.069 -12.478 -7.603 1.00 25.00 H new ATOM 0 HA2 GLY B 8 0.784 -14.723 -6.482 1.00 25.00 H new ATOM 0 HA3 GLY B 8 -0.461 -15.368 -7.533 1.00 25.00 H new ATOM 436 N SER B 9 1.561 -15.593 -9.115 1.00 25.00 N ATOM 437 CA SER B 9 2.441 -15.661 -10.281 1.00 25.00 C ATOM 438 C SER B 9 1.870 -15.148 -11.588 1.00 25.00 C ATOM 439 O SER B 9 2.580 -14.906 -12.526 1.00 25.00 O ATOM 440 CB SER B 9 2.872 -17.133 -10.490 1.00 25.00 C ATOM 441 OG SER B 9 2.981 -17.831 -9.257 1.00 25.00 O ATOM 0 H SER B 9 1.281 -16.507 -8.759 1.00 25.00 H new ATOM 0 HA SER B 9 3.268 -14.992 -10.045 1.00 25.00 H new ATOM 0 HB2 SER B 9 2.147 -17.637 -11.130 1.00 25.00 H new ATOM 0 HB3 SER B 9 3.830 -17.161 -11.010 1.00 25.00 H new ATOM 0 HG SER B 9 3.253 -18.757 -9.428 1.00 25.00 H new ATOM 447 N HIS B 10 0.563 -14.894 -11.662 1.00 25.00 N ATOM 448 CA HIS B 10 -0.018 -14.325 -12.889 1.00 25.00 C ATOM 449 C HIS B 10 0.490 -12.879 -13.065 1.00 25.00 C ATOM 450 O HIS B 10 0.512 -12.375 -14.196 1.00 25.00 O ATOM 451 CB HIS B 10 -1.572 -14.349 -12.854 1.00 25.00 C ATOM 452 CG HIS B 10 -2.159 -15.731 -12.870 1.00 25.00 C ATOM 453 ND1 HIS B 10 -3.382 -16.054 -12.364 1.00 25.00 N ATOM 454 CD2 HIS B 10 -1.638 -16.897 -13.340 1.00 25.00 C ATOM 455 CE1 HIS B 10 -3.582 -17.352 -12.560 1.00 25.00 C ATOM 456 NE2 HIS B 10 -2.553 -17.921 -13.133 1.00 25.00 N ATOM 0 H HIS B 10 -0.104 -15.066 -10.909 1.00 25.00 H new ATOM 0 HA HIS B 10 0.296 -14.936 -13.735 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -1.914 -13.830 -11.958 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -1.954 -13.793 -13.710 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -0.668 -17.008 -13.801 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -4.485 -17.875 -12.280 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -2.446 -18.906 -13.376 1.00 25.00 H new ATOM 464 N LEU B 11 0.976 -12.248 -11.970 1.00 25.00 N ATOM 465 CA LEU B 11 1.552 -10.936 -12.052 1.00 25.00 C ATOM 466 C LEU B 11 2.792 -11.021 -12.897 1.00 25.00 C ATOM 467 O LEU B 11 3.057 -10.096 -13.696 1.00 25.00 O ATOM 468 CB LEU B 11 1.848 -10.391 -10.636 1.00 25.00 C ATOM 469 CG LEU B 11 2.201 -8.897 -10.466 1.00 25.00 C ATOM 470 CD1 LEU B 11 1.600 -8.197 -9.247 1.00 25.00 C ATOM 471 CD2 LEU B 11 3.726 -8.751 -10.385 1.00 25.00 C ATOM 0 H LEU B 11 0.969 -12.648 -11.032 1.00 25.00 H new ATOM 0 HA LEU B 11 0.856 -10.237 -12.517 1.00 25.00 H new ATOM 0 HB2 LEU B 11 0.975 -10.595 -10.016 1.00 25.00 H new ATOM 0 HB3 LEU B 11 2.673 -10.973 -10.226 1.00 25.00 H new ATOM 0 HG LEU B 11 1.763 -8.410 -11.337 1.00 25.00 H new ATOM 0 HD11 LEU B 11 1.917 -7.154 -9.233 1.00 25.00 H new ATOM 0 HD12 LEU B 11 0.512 -8.245 -9.299 1.00 25.00 H new ATOM 0 HD13 LEU B 11 1.942 -8.692 -8.338 1.00 25.00 H new ATOM 0 HD21 LEU B 11 3.985 -7.699 -10.265 1.00 25.00 H new ATOM 0 HD22 LEU B 11 4.101 -9.317 -9.532 1.00 25.00 H new ATOM 0 HD23 LEU B 11 4.177 -9.133 -11.301 1.00 25.00 H new ATOM 483 N VAL B 12 3.575 -12.067 -12.749 1.00 25.00 N ATOM 484 CA VAL B 12 4.842 -12.172 -13.544 1.00 25.00 C ATOM 485 C VAL B 12 4.510 -12.292 -15.070 1.00 25.00 C ATOM 486 O VAL B 12 5.154 -11.687 -15.889 1.00 25.00 O ATOM 487 CB VAL B 12 5.620 -13.431 -13.114 1.00 25.00 C ATOM 488 CG1 VAL B 12 6.959 -13.488 -13.878 1.00 25.00 C ATOM 489 CG2 VAL B 12 5.897 -13.415 -11.624 1.00 25.00 C ATOM 0 H VAL B 12 3.393 -12.846 -12.117 1.00 25.00 H new ATOM 0 HA VAL B 12 5.441 -11.279 -13.365 1.00 25.00 H new ATOM 0 HB VAL B 12 5.015 -14.307 -13.346 1.00 25.00 H new ATOM 0 HG11 VAL B 12 7.512 -14.377 -13.576 1.00 25.00 H new ATOM 0 HG12 VAL B 12 6.765 -13.527 -14.950 1.00 25.00 H new ATOM 0 HG13 VAL B 12 7.547 -12.600 -13.648 1.00 25.00 H new ATOM 0 HG21 VAL B 12 6.447 -14.314 -11.346 1.00 25.00 H new ATOM 0 HG22 VAL B 12 6.490 -12.535 -11.374 1.00 25.00 H new ATOM 0 HG23 VAL B 12 4.954 -13.384 -11.079 1.00 25.00 H new ATOM 499 N GLU B 13 3.517 -13.111 -15.379 1.00 25.00 N ATOM 500 CA GLU B 13 3.106 -13.383 -16.775 1.00 25.00 C ATOM 501 C GLU B 13 2.512 -12.121 -17.413 1.00 25.00 C ATOM 502 O GLU B 13 2.798 -11.784 -18.557 1.00 25.00 O ATOM 503 CB GLU B 13 2.074 -14.513 -16.763 1.00 25.00 C ATOM 504 CG GLU B 13 2.731 -15.936 -16.659 1.00 25.00 C ATOM 505 CD GLU B 13 3.119 -16.450 -18.019 1.00 25.00 C ATOM 506 OE1 GLU B 13 3.974 -15.786 -18.655 1.00 25.00 O ATOM 507 OE2 GLU B 13 2.578 -17.503 -18.452 1.00 25.00 O ATOM 0 H GLU B 13 2.966 -13.612 -14.682 1.00 25.00 H new ATOM 0 HA GLU B 13 3.973 -13.679 -17.366 1.00 25.00 H new ATOM 0 HB2 GLU B 13 1.394 -14.369 -15.923 1.00 25.00 H new ATOM 0 HB3 GLU B 13 1.474 -14.460 -17.671 1.00 25.00 H new ATOM 0 HG2 GLU B 13 3.612 -15.888 -16.019 1.00 25.00 H new ATOM 0 HG3 GLU B 13 2.033 -16.629 -16.189 1.00 25.00 H new ATOM 514 N ALA B 14 1.796 -11.347 -16.602 1.00 25.00 N ATOM 515 CA ALA B 14 1.250 -10.089 -17.040 1.00 25.00 C ATOM 516 C ALA B 14 2.348 -9.105 -17.437 1.00 25.00 C ATOM 517 O ALA B 14 2.329 -8.562 -18.512 1.00 25.00 O ATOM 518 CB ALA B 14 0.383 -9.510 -15.918 1.00 25.00 C ATOM 0 H ALA B 14 1.585 -11.582 -15.632 1.00 25.00 H new ATOM 0 HA ALA B 14 0.641 -10.259 -17.928 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -0.037 -8.556 -16.238 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -0.426 -10.204 -15.688 1.00 25.00 H new ATOM 0 HB3 ALA B 14 0.994 -9.358 -15.028 1.00 25.00 H new ATOM 524 N LEU B 15 3.349 -8.939 -16.574 1.00 25.00 N ATOM 525 CA LEU B 15 4.527 -8.133 -16.902 1.00 25.00 C ATOM 526 C LEU B 15 5.268 -8.679 -18.105 1.00 25.00 C ATOM 527 O LEU B 15 5.715 -7.900 -18.925 1.00 25.00 O ATOM 528 CB LEU B 15 5.467 -8.021 -15.736 1.00 25.00 C ATOM 529 CG LEU B 15 5.303 -6.887 -14.667 1.00 25.00 C ATOM 530 CD1 LEU B 15 4.964 -5.603 -15.337 1.00 25.00 C ATOM 531 CD2 LEU B 15 4.329 -7.211 -13.598 1.00 25.00 C ATOM 0 H LEU B 15 3.369 -9.352 -15.641 1.00 25.00 H new ATOM 0 HA LEU B 15 4.157 -7.137 -17.147 1.00 25.00 H new ATOM 0 HB2 LEU B 15 5.426 -8.970 -15.202 1.00 25.00 H new ATOM 0 HB3 LEU B 15 6.473 -7.929 -16.146 1.00 25.00 H new ATOM 0 HG LEU B 15 6.263 -6.790 -14.161 1.00 25.00 H new ATOM 0 HD11 LEU B 15 4.852 -4.820 -14.587 1.00 25.00 H new ATOM 0 HD12 LEU B 15 5.762 -5.332 -16.028 1.00 25.00 H new ATOM 0 HD13 LEU B 15 4.030 -5.715 -15.887 1.00 25.00 H new ATOM 0 HD21 LEU B 15 4.269 -6.379 -12.896 1.00 25.00 H new ATOM 0 HD22 LEU B 15 3.348 -7.384 -14.040 1.00 25.00 H new ATOM 0 HD23 LEU B 15 4.653 -8.109 -13.071 1.00 25.00 H new ATOM 543 N TYR B 16 5.432 -10.009 -18.183 1.00 25.00 N ATOM 544 CA TYR B 16 6.107 -10.612 -19.308 1.00 25.00 C ATOM 545 C TYR B 16 5.470 -10.194 -20.625 1.00 25.00 C ATOM 546 O TYR B 16 6.154 -9.881 -21.593 1.00 25.00 O ATOM 547 CB TYR B 16 6.092 -12.124 -19.182 1.00 25.00 C ATOM 548 CG TYR B 16 6.962 -12.833 -20.202 1.00 25.00 C ATOM 549 CD1 TYR B 16 8.345 -12.951 -20.026 1.00 25.00 C ATOM 550 CD2 TYR B 16 6.364 -13.355 -21.416 1.00 25.00 C ATOM 551 CE1 TYR B 16 9.116 -13.641 -21.009 1.00 25.00 C ATOM 552 CE2 TYR B 16 7.104 -14.023 -22.372 1.00 25.00 C ATOM 553 CZ TYR B 16 8.503 -14.141 -22.172 1.00 25.00 C ATOM 554 OH TYR B 16 9.296 -14.772 -23.102 1.00 25.00 O ATOM 0 H TYR B 16 5.104 -10.670 -17.479 1.00 25.00 H new ATOM 0 HA TYR B 16 7.139 -10.262 -19.304 1.00 25.00 H new ATOM 0 HB2 TYR B 16 6.425 -12.399 -18.181 1.00 25.00 H new ATOM 0 HB3 TYR B 16 5.066 -12.477 -19.285 1.00 25.00 H new ATOM 0 HD1 TYR B 16 8.823 -12.525 -19.157 1.00 25.00 H new ATOM 0 HD2 TYR B 16 5.305 -13.217 -21.578 1.00 25.00 H new ATOM 0 HE1 TYR B 16 10.176 -13.780 -20.859 1.00 25.00 H new ATOM 0 HE2 TYR B 16 6.631 -14.443 -23.247 1.00 25.00 H new ATOM 0 HH TYR B 16 8.744 -15.069 -23.855 1.00 25.00 H new ATOM 564 N LEU B 17 4.139 -10.203 -20.686 1.00 25.00 N ATOM 565 CA LEU B 17 3.408 -9.863 -21.880 1.00 25.00 C ATOM 566 C LEU B 17 3.499 -8.380 -22.169 1.00 25.00 C ATOM 567 O LEU B 17 3.678 -7.985 -23.320 1.00 25.00 O ATOM 568 CB LEU B 17 1.912 -10.254 -21.738 1.00 25.00 C ATOM 569 CG LEU B 17 1.548 -11.753 -21.737 1.00 25.00 C ATOM 570 CD1 LEU B 17 0.117 -12.000 -21.241 1.00 25.00 C ATOM 571 CD2 LEU B 17 1.734 -12.337 -23.177 1.00 25.00 C ATOM 0 H LEU B 17 3.544 -10.450 -19.895 1.00 25.00 H new ATOM 0 HA LEU B 17 3.855 -10.419 -22.704 1.00 25.00 H new ATOM 0 HB2 LEU B 17 1.541 -9.821 -20.809 1.00 25.00 H new ATOM 0 HB3 LEU B 17 1.365 -9.779 -22.552 1.00 25.00 H new ATOM 0 HG LEU B 17 2.218 -12.261 -21.044 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -0.094 -13.069 -21.258 1.00 25.00 H new ATOM 0 HD12 LEU B 17 0.015 -11.626 -20.222 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -0.588 -11.481 -21.890 1.00 25.00 H new ATOM 0 HD21 LEU B 17 1.477 -13.396 -23.176 1.00 25.00 H new ATOM 0 HD22 LEU B 17 1.083 -11.806 -23.872 1.00 25.00 H new ATOM 0 HD23 LEU B 17 2.772 -12.216 -23.487 1.00 25.00 H new ATOM 583 N VAL B 18 3.341 -7.540 -21.147 1.00 25.00 N ATOM 584 CA VAL B 18 3.347 -6.064 -21.349 1.00 25.00 C ATOM 585 C VAL B 18 4.758 -5.512 -21.596 1.00 25.00 C ATOM 586 O VAL B 18 4.902 -4.706 -22.506 1.00 25.00 O ATOM 587 CB VAL B 18 2.620 -5.338 -20.125 1.00 25.00 C ATOM 588 CG1 VAL B 18 2.679 -3.832 -20.227 1.00 25.00 C ATOM 589 CG2 VAL B 18 1.075 -5.794 -20.073 1.00 25.00 C ATOM 0 H VAL B 18 3.208 -7.835 -20.180 1.00 25.00 H new ATOM 0 HA VAL B 18 2.783 -5.847 -22.256 1.00 25.00 H new ATOM 0 HB VAL B 18 3.146 -5.632 -19.217 1.00 25.00 H new ATOM 0 HG11 VAL B 18 2.170 -3.389 -19.371 1.00 25.00 H new ATOM 0 HG12 VAL B 18 3.720 -3.509 -20.238 1.00 25.00 H new ATOM 0 HG13 VAL B 18 2.189 -3.510 -21.146 1.00 25.00 H new ATOM 0 HG21 VAL B 18 0.578 -5.300 -19.239 1.00 25.00 H new ATOM 0 HG22 VAL B 18 0.582 -5.517 -21.005 1.00 25.00 H new ATOM 0 HG23 VAL B 18 1.019 -6.874 -19.940 1.00 25.00 H new ATOM 599 N CYS B 19 5.762 -5.921 -20.836 1.00 25.00 N ATOM 600 CA CYS B 19 7.126 -5.487 -21.070 1.00 25.00 C ATOM 601 C CYS B 19 7.720 -6.241 -22.262 1.00 25.00 C ATOM 602 O CYS B 19 8.905 -6.003 -22.646 1.00 25.00 O ATOM 603 CB CYS B 19 8.005 -5.752 -19.837 1.00 25.00 C ATOM 604 SG CYS B 19 7.353 -5.169 -18.251 1.00 25.00 S ATOM 0 H CYS B 19 5.654 -6.558 -20.047 1.00 25.00 H new ATOM 0 HA CYS B 19 7.104 -4.417 -21.275 1.00 25.00 H new ATOM 0 HB2 CYS B 19 8.177 -6.826 -19.763 1.00 25.00 H new ATOM 0 HB3 CYS B 19 8.976 -5.284 -20.001 1.00 25.00 H new ATOM 609 N GLY B 20 6.980 -7.152 -22.870 1.00 25.00 N ATOM 610 CA GLY B 20 7.519 -7.887 -24.025 1.00 25.00 C ATOM 611 C GLY B 20 8.146 -9.168 -23.603 1.00 25.00 C ATOM 612 O GLY B 20 7.645 -10.213 -23.982 1.00 25.00 O ATOM 0 H GLY B 20 6.029 -7.403 -22.601 1.00 25.00 H new ATOM 0 HA2 GLY B 20 6.719 -8.088 -24.737 1.00 25.00 H new ATOM 0 HA3 GLY B 20 8.256 -7.271 -24.540 1.00 25.00 H new ATOM 616 N GLU B 21 9.163 -9.071 -22.729 1.00 25.00 N ATOM 617 CA GLU B 21 9.782 -10.265 -22.084 1.00 25.00 C ATOM 618 C GLU B 21 10.605 -9.857 -20.862 1.00 25.00 C ATOM 619 O GLU B 21 10.773 -10.624 -19.907 1.00 25.00 O ATOM 620 CB GLU B 21 10.691 -11.011 -23.053 1.00 25.00 C ATOM 621 CG GLU B 21 11.715 -10.120 -23.770 1.00 25.00 C ATOM 622 CD GLU B 21 12.627 -10.885 -24.735 1.00 25.00 C ATOM 623 OE1 GLU B 21 12.111 -11.586 -25.620 1.00 25.00 O ATOM 624 OE2 GLU B 21 13.869 -10.726 -24.630 1.00 25.00 O ATOM 0 H GLU B 21 9.580 -8.184 -22.447 1.00 25.00 H new ATOM 0 HA GLU B 21 8.966 -10.920 -21.779 1.00 25.00 H new ATOM 0 HB2 GLU B 21 11.223 -11.790 -22.507 1.00 25.00 H new ATOM 0 HB3 GLU B 21 10.074 -11.510 -23.800 1.00 25.00 H new ATOM 0 HG2 GLU B 21 11.185 -9.344 -24.323 1.00 25.00 H new ATOM 0 HG3 GLU B 21 12.330 -9.616 -23.025 1.00 25.00 H new ATOM 631 N ARG B 22 11.192 -8.663 -20.899 1.00 25.00 N ATOM 632 CA ARG B 22 12.080 -8.205 -19.821 1.00 25.00 C ATOM 633 C ARG B 22 11.765 -6.734 -19.446 1.00 25.00 C ATOM 634 O ARG B 22 11.281 -5.998 -20.294 1.00 25.00 O ATOM 635 CB ARG B 22 13.572 -8.312 -20.281 1.00 25.00 C ATOM 636 CG ARG B 22 14.028 -9.760 -20.395 1.00 25.00 C ATOM 637 CD ARG B 22 15.490 -9.836 -20.644 1.00 25.00 C ATOM 638 NE ARG B 22 15.904 -11.231 -20.610 1.00 25.00 N ATOM 639 CZ ARG B 22 17.148 -11.647 -20.641 1.00 25.00 C ATOM 640 NH1 ARG B 22 18.182 -10.834 -20.706 1.00 25.00 N ATOM 641 NH2 ARG B 22 17.393 -12.919 -20.551 1.00 25.00 N ATOM 0 H ARG B 22 11.072 -7.993 -21.659 1.00 25.00 H new ATOM 0 HA ARG B 22 11.918 -8.837 -18.948 1.00 25.00 H new ATOM 0 HB2 ARG B 22 13.691 -7.817 -21.245 1.00 25.00 H new ATOM 0 HB3 ARG B 22 14.210 -7.785 -19.571 1.00 25.00 H new ATOM 0 HG2 ARG B 22 13.783 -10.296 -19.478 1.00 25.00 H new ATOM 0 HG3 ARG B 22 13.491 -10.252 -21.206 1.00 25.00 H new ATOM 0 HD2 ARG B 22 15.731 -9.395 -21.611 1.00 25.00 H new ATOM 0 HD3 ARG B 22 16.031 -9.264 -19.890 1.00 25.00 H new ATOM 0 HE ARG B 22 15.171 -11.939 -20.558 1.00 25.00 H new ATOM 0 HH11 ARG B 22 18.036 -9.825 -20.735 1.00 25.00 H new ATOM 0 HH12 ARG B 22 19.129 -11.213 -20.727 1.00 25.00 H new ATOM 0 HH21 ARG B 22 16.623 -13.581 -20.458 1.00 25.00 H new ATOM 0 HH22 ARG B 22 18.356 -13.256 -20.574 1.00 25.00 H new ATOM 655 N GLY B 23 12.131 -6.285 -18.236 1.00 25.00 N ATOM 656 CA GLY B 23 11.833 -4.930 -17.793 1.00 25.00 C ATOM 657 C GLY B 23 11.209 -4.832 -16.411 1.00 25.00 C ATOM 658 O GLY B 23 10.952 -3.749 -15.892 1.00 25.00 O ATOM 0 H GLY B 23 12.635 -6.848 -17.551 1.00 25.00 H new ATOM 0 HA2 GLY B 23 12.755 -4.349 -17.801 1.00 25.00 H new ATOM 0 HA3 GLY B 23 11.159 -4.468 -18.514 1.00 25.00 H new ATOM 662 N PHE B 24 11.016 -5.986 -15.776 1.00 25.00 N ATOM 663 CA PHE B 24 10.426 -6.052 -14.447 1.00 25.00 C ATOM 664 C PHE B 24 11.286 -6.815 -13.395 1.00 25.00 C ATOM 665 O PHE B 24 11.040 -6.685 -12.208 1.00 25.00 O ATOM 666 CB PHE B 24 9.059 -6.714 -14.550 1.00 25.00 C ATOM 667 CG PHE B 24 9.091 -8.080 -15.220 1.00 25.00 C ATOM 668 CD1 PHE B 24 9.294 -9.247 -14.459 1.00 25.00 C ATOM 669 CD2 PHE B 24 8.928 -8.198 -16.614 1.00 25.00 C ATOM 670 CE1 PHE B 24 9.326 -10.518 -15.100 1.00 25.00 C ATOM 671 CE2 PHE B 24 8.937 -9.423 -17.261 1.00 25.00 C ATOM 672 CZ PHE B 24 9.153 -10.609 -16.500 1.00 25.00 C ATOM 0 H PHE B 24 11.263 -6.895 -16.168 1.00 25.00 H new ATOM 0 HA PHE B 24 10.357 -5.025 -14.090 1.00 25.00 H new ATOM 0 HB2 PHE B 24 8.640 -6.819 -13.549 1.00 25.00 H new ATOM 0 HB3 PHE B 24 8.389 -6.060 -15.109 1.00 25.00 H new ATOM 0 HD1 PHE B 24 9.425 -9.178 -13.389 1.00 25.00 H new ATOM 0 HD2 PHE B 24 8.791 -7.301 -17.200 1.00 25.00 H new ATOM 0 HE1 PHE B 24 9.483 -11.413 -14.516 1.00 25.00 H new ATOM 0 HE2 PHE B 24 8.782 -9.479 -18.328 1.00 25.00 H new ATOM 0 HZ PHE B 24 9.184 -11.571 -16.990 1.00 25.00 H new ATOM 682 N PHE B 25 12.215 -7.650 -13.854 1.00 25.00 N ATOM 683 CA PHE B 25 13.097 -8.413 -12.964 1.00 25.00 C ATOM 684 C PHE B 25 12.438 -9.173 -11.812 1.00 25.00 C ATOM 685 O PHE B 25 12.296 -8.679 -10.686 1.00 25.00 O ATOM 686 CB PHE B 25 14.218 -7.521 -12.429 1.00 25.00 C ATOM 687 CG PHE B 25 15.493 -8.227 -12.218 1.00 25.00 C ATOM 688 CD1 PHE B 25 15.675 -9.023 -11.098 1.00 25.00 C ATOM 689 CD2 PHE B 25 16.558 -8.088 -13.148 1.00 25.00 C ATOM 690 CE1 PHE B 25 16.936 -9.711 -10.878 1.00 25.00 C ATOM 691 CE2 PHE B 25 17.808 -8.709 -12.908 1.00 25.00 C ATOM 692 CZ PHE B 25 17.998 -9.497 -11.784 1.00 25.00 C ATOM 0 H PHE B 25 12.380 -7.819 -14.846 1.00 25.00 H new ATOM 0 HA PHE B 25 13.486 -9.201 -13.609 1.00 25.00 H new ATOM 0 HB2 PHE B 25 14.380 -6.700 -13.127 1.00 25.00 H new ATOM 0 HB3 PHE B 25 13.898 -7.079 -11.485 1.00 25.00 H new ATOM 0 HD1 PHE B 25 14.873 -9.133 -10.383 1.00 25.00 H new ATOM 0 HD2 PHE B 25 16.413 -7.504 -14.045 1.00 25.00 H new ATOM 0 HE1 PHE B 25 17.059 -10.375 -10.035 1.00 25.00 H new ATOM 0 HE2 PHE B 25 18.620 -8.567 -13.606 1.00 25.00 H new ATOM 0 HZ PHE B 25 18.961 -9.949 -11.600 1.00 25.00 H new