USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 284 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 Single : A 5 GLN : amide:sc= 0.292 X(o=0.29,f=-0.069) USER MOD Single : A 8 THR OG1 : rot 170:sc= -0.0507 USER MOD Single : A 9 SER OG : rot 180:sc= -0.0112 USER MOD Single : A 12 SER OG : rot 180:sc= -0.16 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0202 K(o=-0.02,f=-0.55) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 5 HIS : no HE2:sc= 0.484 K(o=0.48,f=-1.6!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot -157:sc= 0.313 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 3.364 1.380 -4.488 1.00 0.00 N ATOM 11 CA ILE A 2 4.401 0.781 -5.354 1.00 0.00 C ATOM 12 C ILE A 2 5.234 1.831 -6.105 1.00 0.00 C ATOM 13 O ILE A 2 6.455 1.710 -6.177 1.00 0.00 O ATOM 14 CB ILE A 2 3.771 -0.267 -6.297 1.00 0.00 C ATOM 15 CG1 ILE A 2 4.803 -1.046 -7.135 1.00 0.00 C ATOM 16 CG2 ILE A 2 2.789 0.366 -7.292 1.00 0.00 C ATOM 17 CD1 ILE A 2 5.710 -2.025 -6.413 1.00 0.00 C ATOM 0 HA ILE A 2 5.113 0.266 -4.709 1.00 0.00 H new ATOM 0 HB ILE A 2 3.260 -0.950 -5.619 1.00 0.00 H new ATOM 0 HG12 ILE A 2 4.262 -1.597 -7.905 1.00 0.00 H new ATOM 0 HG13 ILE A 2 5.435 -0.320 -7.647 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.371 -0.409 -7.934 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.984 0.858 -6.746 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.313 1.100 -7.904 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.381 -2.497 -7.131 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.296 -1.493 -5.664 1.00 0.00 H new ATOM 0 HD13 ILE A 2 5.105 -2.789 -5.925 1.00 0.00 H new ATOM 29 N VAL A 3 4.606 2.899 -6.608 1.00 0.00 N ATOM 30 CA VAL A 3 5.282 3.960 -7.378 1.00 0.00 C ATOM 31 C VAL A 3 6.264 4.740 -6.492 1.00 0.00 C ATOM 32 O VAL A 3 7.381 5.042 -6.911 1.00 0.00 O ATOM 33 CB VAL A 3 4.247 4.906 -8.028 1.00 0.00 C ATOM 34 CG1 VAL A 3 4.913 5.921 -8.962 1.00 0.00 C ATOM 35 CG2 VAL A 3 3.215 4.129 -8.861 1.00 0.00 C ATOM 0 H VAL A 3 3.605 3.057 -6.494 1.00 0.00 H new ATOM 0 HA VAL A 3 5.856 3.489 -8.176 1.00 0.00 H new ATOM 0 HB VAL A 3 3.757 5.420 -7.201 1.00 0.00 H new ATOM 0 HG11 VAL A 3 4.152 6.567 -9.399 1.00 0.00 H new ATOM 0 HG12 VAL A 3 5.621 6.526 -8.396 1.00 0.00 H new ATOM 0 HG13 VAL A 3 5.440 5.393 -9.757 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.504 4.827 -9.302 1.00 0.00 H new ATOM 0 HG22 VAL A 3 3.725 3.581 -9.653 1.00 0.00 H new ATOM 0 HG23 VAL A 3 2.683 3.427 -8.219 1.00 0.00 H new ATOM 45 N GLU A 4 5.887 4.983 -5.236 1.00 0.00 N ATOM 46 CA GLU A 4 6.680 5.704 -4.227 1.00 0.00 C ATOM 47 C GLU A 4 7.861 4.874 -3.674 1.00 0.00 C ATOM 48 O GLU A 4 8.685 5.398 -2.917 1.00 0.00 O ATOM 49 CB GLU A 4 5.766 6.114 -3.059 1.00 0.00 C ATOM 50 CG GLU A 4 4.536 6.941 -3.459 1.00 0.00 C ATOM 51 CD GLU A 4 3.629 7.169 -2.236 1.00 0.00 C ATOM 52 OE1 GLU A 4 3.014 6.182 -1.766 1.00 0.00 O ATOM 53 OE2 GLU A 4 3.536 8.317 -1.738 1.00 0.00 O ATOM 0 H GLU A 4 4.985 4.672 -4.875 1.00 0.00 H new ATOM 0 HA GLU A 4 7.104 6.578 -4.723 1.00 0.00 H new ATOM 0 HB2 GLU A 4 5.429 5.213 -2.547 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.353 6.687 -2.341 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.851 7.900 -3.871 1.00 0.00 H new ATOM 0 HG3 GLU A 4 3.980 6.425 -4.242 1.00 0.00 H new ATOM 60 N GLN A 5 7.939 3.582 -4.015 1.00 0.00 N ATOM 61 CA GLN A 5 9.011 2.671 -3.605 1.00 0.00 C ATOM 62 C GLN A 5 9.860 2.184 -4.785 1.00 0.00 C ATOM 63 O GLN A 5 11.070 2.060 -4.629 1.00 0.00 O ATOM 64 CB GLN A 5 8.391 1.504 -2.814 1.00 0.00 C ATOM 65 CG GLN A 5 9.420 0.587 -2.132 1.00 0.00 C ATOM 66 CD GLN A 5 10.312 1.327 -1.129 1.00 0.00 C ATOM 67 OE1 GLN A 5 9.919 1.627 -0.010 1.00 0.00 O ATOM 68 NE2 GLN A 5 11.537 1.656 -1.475 1.00 0.00 N ATOM 0 H GLN A 5 7.237 3.130 -4.601 1.00 0.00 H new ATOM 0 HA GLN A 5 9.705 3.214 -2.964 1.00 0.00 H new ATOM 0 HB2 GLN A 5 7.723 1.909 -2.054 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.780 0.906 -3.490 1.00 0.00 H new ATOM 0 HG2 GLN A 5 8.896 -0.218 -1.618 1.00 0.00 H new ATOM 0 HG3 GLN A 5 10.047 0.124 -2.894 1.00 0.00 H new ATOM 0 HE21 GLN A 5 11.887 1.416 -2.403 1.00 0.00 H new ATOM 0 HE22 GLN A 5 12.138 2.151 -0.816 1.00 0.00 H new ATOM 77 N CYS A 6 9.256 1.934 -5.949 1.00 0.00 N ATOM 78 CA CYS A 6 9.932 1.399 -7.135 1.00 0.00 C ATOM 79 C CYS A 6 10.265 2.457 -8.200 1.00 0.00 C ATOM 80 O CYS A 6 11.324 2.369 -8.815 1.00 0.00 O ATOM 81 CB CYS A 6 9.067 0.280 -7.739 1.00 0.00 C ATOM 82 SG CYS A 6 9.035 -1.286 -6.838 1.00 0.00 S ATOM 0 H CYS A 6 8.261 2.101 -6.097 1.00 0.00 H new ATOM 0 HA CYS A 6 10.895 1.011 -6.805 1.00 0.00 H new ATOM 0 HB2 CYS A 6 8.044 0.647 -7.823 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.420 0.084 -8.752 1.00 0.00 H new ATOM 87 N CYS A 7 9.404 3.455 -8.445 1.00 0.00 N ATOM 88 CA CYS A 7 9.667 4.457 -9.486 1.00 0.00 C ATOM 89 C CYS A 7 10.572 5.585 -8.959 1.00 0.00 C ATOM 90 O CYS A 7 11.586 5.923 -9.576 1.00 0.00 O ATOM 91 CB CYS A 7 8.341 4.992 -10.044 1.00 0.00 C ATOM 92 SG CYS A 7 8.532 6.027 -11.523 1.00 0.00 S ATOM 0 H CYS A 7 8.527 3.589 -7.941 1.00 0.00 H new ATOM 0 HA CYS A 7 10.208 3.982 -10.304 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.692 4.150 -10.283 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.839 5.571 -9.269 1.00 0.00 H new ATOM 97 N THR A 8 10.238 6.134 -7.786 1.00 0.00 N ATOM 98 CA THR A 8 10.949 7.265 -7.156 1.00 0.00 C ATOM 99 C THR A 8 12.140 6.846 -6.280 1.00 0.00 C ATOM 100 O THR A 8 12.930 7.701 -5.870 1.00 0.00 O ATOM 101 CB THR A 8 9.980 8.104 -6.309 1.00 0.00 C ATOM 102 OG1 THR A 8 9.422 7.301 -5.299 1.00 0.00 O ATOM 103 CG2 THR A 8 8.826 8.687 -7.134 1.00 0.00 C ATOM 0 H THR A 8 9.449 5.801 -7.232 1.00 0.00 H new ATOM 0 HA THR A 8 11.350 7.851 -7.983 1.00 0.00 H new ATOM 0 HB THR A 8 10.560 8.928 -5.894 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.933 7.866 -4.665 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.173 9.270 -6.485 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.227 9.330 -7.917 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.256 7.876 -7.587 1.00 0.00 H new ATOM 111 N SER A 9 12.290 5.547 -5.996 1.00 0.00 N ATOM 112 CA SER A 9 13.364 4.964 -5.173 1.00 0.00 C ATOM 113 C SER A 9 13.733 3.549 -5.647 1.00 0.00 C ATOM 114 O SER A 9 13.141 3.029 -6.594 1.00 0.00 O ATOM 115 CB SER A 9 12.926 4.961 -3.700 1.00 0.00 C ATOM 116 OG SER A 9 14.050 4.768 -2.854 1.00 0.00 O ATOM 0 H SER A 9 11.642 4.842 -6.346 1.00 0.00 H new ATOM 0 HA SER A 9 14.261 5.574 -5.279 1.00 0.00 H new ATOM 0 HB2 SER A 9 12.436 5.904 -3.457 1.00 0.00 H new ATOM 0 HB3 SER A 9 12.195 4.170 -3.532 1.00 0.00 H new ATOM 0 HG SER A 9 13.759 4.770 -1.918 1.00 0.00 H new ATOM 122 N ILE A 10 14.713 2.912 -5.001 1.00 0.00 N ATOM 123 CA ILE A 10 15.057 1.499 -5.218 1.00 0.00 C ATOM 124 C ILE A 10 14.023 0.583 -4.543 1.00 0.00 C ATOM 125 O ILE A 10 13.600 0.838 -3.411 1.00 0.00 O ATOM 126 CB ILE A 10 16.509 1.218 -4.746 1.00 0.00 C ATOM 127 CG1 ILE A 10 17.485 1.811 -5.787 1.00 0.00 C ATOM 128 CG2 ILE A 10 16.781 -0.283 -4.508 1.00 0.00 C ATOM 129 CD1 ILE A 10 18.977 1.604 -5.500 1.00 0.00 C ATOM 0 H ILE A 10 15.300 3.367 -4.302 1.00 0.00 H new ATOM 0 HA ILE A 10 15.022 1.278 -6.285 1.00 0.00 H new ATOM 0 HB ILE A 10 16.659 1.697 -3.778 1.00 0.00 H new ATOM 0 HG12 ILE A 10 17.258 1.374 -6.759 1.00 0.00 H new ATOM 0 HG13 ILE A 10 17.295 2.881 -5.866 1.00 0.00 H new ATOM 0 HG21 ILE A 10 17.812 -0.418 -4.180 1.00 0.00 H new ATOM 0 HG22 ILE A 10 16.103 -0.658 -3.741 1.00 0.00 H new ATOM 0 HG23 ILE A 10 16.620 -0.833 -5.435 1.00 0.00 H new ATOM 0 HD11 ILE A 10 19.567 2.060 -6.295 1.00 0.00 H new ATOM 0 HD12 ILE A 10 19.232 2.067 -4.547 1.00 0.00 H new ATOM 0 HD13 ILE A 10 19.194 0.537 -5.454 1.00 0.00 H new ATOM 141 N CYS A 11 13.673 -0.526 -5.204 1.00 0.00 N ATOM 142 CA CYS A 11 12.872 -1.602 -4.618 1.00 0.00 C ATOM 143 C CYS A 11 13.432 -2.997 -4.959 1.00 0.00 C ATOM 144 O CYS A 11 14.319 -3.141 -5.806 1.00 0.00 O ATOM 145 CB CYS A 11 11.405 -1.435 -5.023 1.00 0.00 C ATOM 146 SG CYS A 11 10.979 -1.879 -6.723 1.00 0.00 S ATOM 0 H CYS A 11 13.942 -0.702 -6.172 1.00 0.00 H new ATOM 0 HA CYS A 11 12.930 -1.527 -3.532 1.00 0.00 H new ATOM 0 HB2 CYS A 11 10.795 -2.038 -4.350 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.123 -0.394 -4.862 1.00 0.00 H new ATOM 151 N SER A 12 12.918 -4.012 -4.265 1.00 0.00 N ATOM 152 CA SER A 12 13.297 -5.426 -4.380 1.00 0.00 C ATOM 153 C SER A 12 12.082 -6.329 -4.127 1.00 0.00 C ATOM 154 O SER A 12 11.013 -5.848 -3.746 1.00 0.00 O ATOM 155 CB SER A 12 14.394 -5.733 -3.342 1.00 0.00 C ATOM 156 OG SER A 12 14.920 -7.039 -3.504 1.00 0.00 O ATOM 0 H SER A 12 12.187 -3.865 -3.569 1.00 0.00 H new ATOM 0 HA SER A 12 13.668 -5.619 -5.387 1.00 0.00 H new ATOM 0 HB2 SER A 12 15.198 -5.003 -3.436 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.984 -5.628 -2.338 1.00 0.00 H new ATOM 0 HG SER A 12 15.614 -7.198 -2.830 1.00 0.00 H new ATOM 162 N LEU A 13 12.264 -7.645 -4.251 1.00 0.00 N ATOM 163 CA LEU A 13 11.339 -8.717 -3.854 1.00 0.00 C ATOM 164 C LEU A 13 10.651 -8.414 -2.510 1.00 0.00 C ATOM 165 O LEU A 13 9.433 -8.527 -2.388 1.00 0.00 O ATOM 166 CB LEU A 13 12.188 -10.008 -3.765 1.00 0.00 C ATOM 167 CG LEU A 13 11.516 -11.240 -3.128 1.00 0.00 C ATOM 168 CD1 LEU A 13 10.330 -11.731 -3.950 1.00 0.00 C ATOM 169 CD2 LEU A 13 12.524 -12.383 -3.019 1.00 0.00 C ATOM 0 H LEU A 13 13.120 -8.020 -4.660 1.00 0.00 H new ATOM 0 HA LEU A 13 10.534 -8.818 -4.582 1.00 0.00 H new ATOM 0 HB2 LEU A 13 12.504 -10.277 -4.773 1.00 0.00 H new ATOM 0 HB3 LEU A 13 13.091 -9.782 -3.198 1.00 0.00 H new ATOM 0 HG LEU A 13 11.161 -10.937 -2.143 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.886 -12.600 -3.465 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.586 -10.938 -4.025 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.669 -12.006 -4.949 1.00 0.00 H new ATOM 0 HD21 LEU A 13 12.043 -13.251 -2.568 1.00 0.00 H new ATOM 0 HD22 LEU A 13 12.886 -12.645 -4.013 1.00 0.00 H new ATOM 0 HD23 LEU A 13 13.363 -12.070 -2.398 1.00 0.00 H new ATOM 181 N TYR A 14 11.431 -7.945 -1.530 1.00 0.00 N ATOM 182 CA TYR A 14 10.973 -7.721 -0.153 1.00 0.00 C ATOM 183 C TYR A 14 10.020 -6.518 -0.007 1.00 0.00 C ATOM 184 O TYR A 14 9.352 -6.378 1.021 1.00 0.00 O ATOM 185 CB TYR A 14 12.201 -7.600 0.760 1.00 0.00 C ATOM 186 CG TYR A 14 13.201 -8.734 0.581 1.00 0.00 C ATOM 187 CD1 TYR A 14 12.852 -10.047 0.955 1.00 0.00 C ATOM 188 CD2 TYR A 14 14.453 -8.481 -0.010 1.00 0.00 C ATOM 189 CE1 TYR A 14 13.748 -11.110 0.734 1.00 0.00 C ATOM 190 CE2 TYR A 14 15.351 -9.543 -0.235 1.00 0.00 C ATOM 191 CZ TYR A 14 15.002 -10.860 0.135 1.00 0.00 C ATOM 192 OH TYR A 14 15.859 -11.896 -0.085 1.00 0.00 O ATOM 0 H TYR A 14 12.412 -7.707 -1.672 1.00 0.00 H new ATOM 0 HA TYR A 14 10.373 -8.580 0.149 1.00 0.00 H new ATOM 0 HB2 TYR A 14 12.700 -6.651 0.562 1.00 0.00 H new ATOM 0 HB3 TYR A 14 11.871 -7.577 1.799 1.00 0.00 H new ATOM 0 HD1 TYR A 14 11.893 -10.239 1.413 1.00 0.00 H new ATOM 0 HD2 TYR A 14 14.725 -7.474 -0.291 1.00 0.00 H new ATOM 0 HE1 TYR A 14 13.477 -12.115 1.022 1.00 0.00 H new ATOM 0 HE2 TYR A 14 16.310 -9.349 -0.692 1.00 0.00 H new ATOM 0 HH TYR A 14 16.678 -11.559 -0.505 1.00 0.00 H new ATOM 202 N GLN A 15 9.929 -5.672 -1.039 1.00 0.00 N ATOM 203 CA GLN A 15 8.928 -4.604 -1.177 1.00 0.00 C ATOM 204 C GLN A 15 7.820 -5.010 -2.162 1.00 0.00 C ATOM 205 O GLN A 15 6.645 -4.780 -1.892 1.00 0.00 O ATOM 206 CB GLN A 15 9.606 -3.301 -1.628 1.00 0.00 C ATOM 207 CG GLN A 15 10.632 -2.753 -0.616 1.00 0.00 C ATOM 208 CD GLN A 15 10.025 -2.299 0.716 1.00 0.00 C ATOM 209 OE1 GLN A 15 8.821 -2.157 0.894 1.00 0.00 O ATOM 210 NE2 GLN A 15 10.850 -2.042 1.711 1.00 0.00 N ATOM 0 H GLN A 15 10.572 -5.712 -1.830 1.00 0.00 H new ATOM 0 HA GLN A 15 8.464 -4.439 -0.205 1.00 0.00 H new ATOM 0 HB2 GLN A 15 10.106 -3.473 -2.581 1.00 0.00 H new ATOM 0 HB3 GLN A 15 8.840 -2.545 -1.801 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.377 -3.524 -0.418 1.00 0.00 H new ATOM 0 HG3 GLN A 15 11.157 -1.911 -1.068 1.00 0.00 H new ATOM 0 HE21 GLN A 15 11.856 -2.154 1.582 1.00 0.00 H new ATOM 0 HE22 GLN A 15 10.483 -1.731 2.610 1.00 0.00 H new ATOM 219 N LEU A 16 8.175 -5.662 -3.273 1.00 0.00 N ATOM 220 CA LEU A 16 7.252 -6.080 -4.331 1.00 0.00 C ATOM 221 C LEU A 16 6.167 -7.053 -3.823 1.00 0.00 C ATOM 222 O LEU A 16 5.007 -6.927 -4.211 1.00 0.00 O ATOM 223 CB LEU A 16 8.087 -6.685 -5.471 1.00 0.00 C ATOM 224 CG LEU A 16 8.864 -5.654 -6.313 1.00 0.00 C ATOM 225 CD1 LEU A 16 9.912 -6.345 -7.183 1.00 0.00 C ATOM 226 CD2 LEU A 16 7.942 -4.900 -7.265 1.00 0.00 C ATOM 0 H LEU A 16 9.142 -5.921 -3.466 1.00 0.00 H new ATOM 0 HA LEU A 16 6.700 -5.213 -4.694 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.796 -7.396 -5.047 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.425 -7.248 -6.129 1.00 0.00 H new ATOM 0 HG LEU A 16 9.327 -4.968 -5.604 1.00 0.00 H new ATOM 0 HD11 LEU A 16 10.448 -5.598 -7.769 1.00 0.00 H new ATOM 0 HD12 LEU A 16 10.616 -6.882 -6.547 1.00 0.00 H new ATOM 0 HD13 LEU A 16 9.421 -7.049 -7.855 1.00 0.00 H new ATOM 0 HD21 LEU A 16 8.524 -4.182 -7.842 1.00 0.00 H new ATOM 0 HD22 LEU A 16 7.462 -5.606 -7.942 1.00 0.00 H new ATOM 0 HD23 LEU A 16 7.180 -4.372 -6.692 1.00 0.00 H new ATOM 238 N GLU A 17 6.491 -7.965 -2.899 1.00 0.00 N ATOM 239 CA GLU A 17 5.504 -8.860 -2.273 1.00 0.00 C ATOM 240 C GLU A 17 4.372 -8.130 -1.524 1.00 0.00 C ATOM 241 O GLU A 17 3.288 -8.694 -1.364 1.00 0.00 O ATOM 242 CB GLU A 17 6.208 -9.816 -1.298 1.00 0.00 C ATOM 243 CG GLU A 17 6.997 -10.895 -2.040 1.00 0.00 C ATOM 244 CD GLU A 17 7.537 -11.968 -1.071 1.00 0.00 C ATOM 245 OE1 GLU A 17 8.491 -11.692 -0.303 1.00 0.00 O ATOM 246 OE2 GLU A 17 7.002 -13.104 -1.064 1.00 0.00 O ATOM 0 H GLU A 17 7.444 -8.105 -2.563 1.00 0.00 H new ATOM 0 HA GLU A 17 5.038 -9.403 -3.095 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.881 -9.250 -0.654 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.468 -10.286 -0.650 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.358 -11.366 -2.787 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.828 -10.436 -2.576 1.00 0.00 H new ATOM 253 N ASN A 18 4.574 -6.870 -1.114 1.00 0.00 N ATOM 254 CA ASN A 18 3.569 -6.081 -0.392 1.00 0.00 C ATOM 255 C ASN A 18 2.397 -5.613 -1.283 1.00 0.00 C ATOM 256 O ASN A 18 1.416 -5.073 -0.765 1.00 0.00 O ATOM 257 CB ASN A 18 4.263 -4.889 0.306 1.00 0.00 C ATOM 258 CG ASN A 18 5.342 -5.307 1.298 1.00 0.00 C ATOM 259 OD1 ASN A 18 5.305 -6.372 1.904 1.00 0.00 O ATOM 260 ND2 ASN A 18 6.330 -4.473 1.528 1.00 0.00 N ATOM 0 H ASN A 18 5.446 -6.367 -1.276 1.00 0.00 H new ATOM 0 HA ASN A 18 3.115 -6.731 0.356 1.00 0.00 H new ATOM 0 HB2 ASN A 18 4.708 -4.244 -0.452 1.00 0.00 H new ATOM 0 HB3 ASN A 18 3.511 -4.296 0.828 1.00 0.00 H new ATOM 0 HD21 ASN A 18 7.055 -4.715 2.204 1.00 0.00 H new ATOM 0 HD22 ASN A 18 6.373 -3.584 1.031 1.00 0.00 H new ATOM 267 N TYR A 19 2.476 -5.832 -2.603 1.00 0.00 N ATOM 268 CA TYR A 19 1.485 -5.373 -3.593 1.00 0.00 C ATOM 269 C TYR A 19 0.824 -6.517 -4.385 1.00 0.00 C ATOM 270 O TYR A 19 0.030 -6.270 -5.295 1.00 0.00 O ATOM 271 CB TYR A 19 2.140 -4.323 -4.508 1.00 0.00 C ATOM 272 CG TYR A 19 2.901 -3.247 -3.764 1.00 0.00 C ATOM 273 CD1 TYR A 19 2.221 -2.243 -3.047 1.00 0.00 C ATOM 274 CD2 TYR A 19 4.304 -3.277 -3.776 1.00 0.00 C ATOM 275 CE1 TYR A 19 2.957 -1.273 -2.340 1.00 0.00 C ATOM 276 CE2 TYR A 19 5.044 -2.292 -3.099 1.00 0.00 C ATOM 277 CZ TYR A 19 4.367 -1.291 -2.365 1.00 0.00 C ATOM 278 OH TYR A 19 5.062 -0.327 -1.701 1.00 0.00 O ATOM 0 H TYR A 19 3.249 -6.346 -3.025 1.00 0.00 H new ATOM 0 HA TYR A 19 0.658 -4.913 -3.052 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.821 -4.828 -5.193 1.00 0.00 H new ATOM 0 HB3 TYR A 19 1.367 -3.853 -5.116 1.00 0.00 H new ATOM 0 HD1 TYR A 19 1.141 -2.217 -3.040 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.819 -4.062 -4.309 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.439 -0.511 -1.776 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.123 -2.300 -3.139 1.00 0.00 H new ATOM 0 HH TYR A 19 6.023 -0.480 -1.814 1.00 0.00 H new ATOM 288 N CYS A 20 1.125 -7.777 -4.050 1.00 0.00 N ATOM 289 CA CYS A 20 0.474 -8.959 -4.622 1.00 0.00 C ATOM 290 C CYS A 20 -0.958 -9.165 -4.066 1.00 0.00 C ATOM 291 O CYS A 20 -1.397 -8.467 -3.144 1.00 0.00 O ATOM 292 CB CYS A 20 1.406 -10.165 -4.422 1.00 0.00 C ATOM 293 SG CYS A 20 0.906 -11.737 -5.185 1.00 0.00 S ATOM 0 H CYS A 20 1.841 -8.007 -3.361 1.00 0.00 H new ATOM 0 HA CYS A 20 0.320 -8.824 -5.693 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.390 -9.899 -4.809 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.519 -10.330 -3.351 1.00 0.00 H new ATOM 383 N HIS B 5 15.739 1.013 -9.459 1.00 0.00 N ATOM 384 CA HIS B 5 14.488 1.697 -9.791 1.00 0.00 C ATOM 385 C HIS B 5 13.792 0.891 -10.901 1.00 0.00 C ATOM 386 O HIS B 5 14.436 0.405 -11.835 1.00 0.00 O ATOM 387 CB HIS B 5 14.725 3.133 -10.277 1.00 0.00 C ATOM 388 CG HIS B 5 15.083 4.132 -9.206 1.00 0.00 C ATOM 389 ND1 HIS B 5 14.422 5.313 -8.940 1.00 0.00 N ATOM 390 CD2 HIS B 5 16.156 4.076 -8.358 1.00 0.00 C ATOM 391 CE1 HIS B 5 15.092 5.959 -7.970 1.00 0.00 C ATOM 392 NE2 HIS B 5 16.156 5.238 -7.576 1.00 0.00 N ATOM 0 HA HIS B 5 13.873 1.758 -8.893 1.00 0.00 H new ATOM 0 HB2 HIS B 5 15.524 3.120 -11.018 1.00 0.00 H new ATOM 0 HB3 HIS B 5 13.825 3.479 -10.785 1.00 0.00 H new ATOM 0 HD1 HIS B 5 13.572 5.640 -9.400 1.00 0.00 H new ATOM 0 HD2 HIS B 5 16.878 3.275 -8.302 1.00 0.00 H new ATOM 0 HE1 HIS B 5 14.815 6.921 -7.565 1.00 0.00 H new ATOM 400 N LEU B 6 12.473 0.765 -10.799 1.00 0.00 N ATOM 401 CA LEU B 6 11.586 0.074 -11.739 1.00 0.00 C ATOM 402 C LEU B 6 10.316 0.922 -11.904 1.00 0.00 C ATOM 403 O LEU B 6 9.590 1.138 -10.934 1.00 0.00 O ATOM 404 CB LEU B 6 11.251 -1.337 -11.199 1.00 0.00 C ATOM 405 CG LEU B 6 12.452 -2.277 -10.981 1.00 0.00 C ATOM 406 CD1 LEU B 6 12.004 -3.534 -10.246 1.00 0.00 C ATOM 407 CD2 LEU B 6 13.113 -2.724 -12.287 1.00 0.00 C ATOM 0 H LEU B 6 11.961 1.165 -10.013 1.00 0.00 H new ATOM 0 HA LEU B 6 12.067 -0.049 -12.709 1.00 0.00 H new ATOM 0 HB2 LEU B 6 10.724 -1.226 -10.251 1.00 0.00 H new ATOM 0 HB3 LEU B 6 10.561 -1.816 -11.893 1.00 0.00 H new ATOM 0 HG LEU B 6 13.177 -1.704 -10.402 1.00 0.00 H new ATOM 0 HD11 LEU B 6 12.860 -4.192 -10.096 1.00 0.00 H new ATOM 0 HD12 LEU B 6 11.584 -3.259 -9.278 1.00 0.00 H new ATOM 0 HD13 LEU B 6 11.247 -4.051 -10.837 1.00 0.00 H new ATOM 0 HD21 LEU B 6 13.951 -3.384 -12.063 1.00 0.00 H new ATOM 0 HD22 LEU B 6 12.385 -3.257 -12.899 1.00 0.00 H new ATOM 0 HD23 LEU B 6 13.474 -1.850 -12.830 1.00 0.00 H new ATOM 419 N CYS B 7 10.039 1.415 -13.112 1.00 0.00 N ATOM 420 CA CYS B 7 8.864 2.245 -13.401 1.00 0.00 C ATOM 421 C CYS B 7 8.182 1.829 -14.712 1.00 0.00 C ATOM 422 O CYS B 7 8.821 1.253 -15.598 1.00 0.00 O ATOM 423 CB CYS B 7 9.271 3.722 -13.373 1.00 0.00 C ATOM 424 SG CYS B 7 7.881 4.848 -13.050 1.00 0.00 S ATOM 0 H CYS B 7 10.629 1.249 -13.927 1.00 0.00 H new ATOM 0 HA CYS B 7 8.111 2.091 -12.628 1.00 0.00 H new ATOM 0 HB2 CYS B 7 10.032 3.867 -12.606 1.00 0.00 H new ATOM 0 HB3 CYS B 7 9.727 3.984 -14.328 1.00 0.00 H new ATOM 429 N GLY B 8 6.875 2.078 -14.829 1.00 0.00 N ATOM 430 CA GLY B 8 6.083 1.686 -16.000 1.00 0.00 C ATOM 431 C GLY B 8 6.106 0.171 -16.237 1.00 0.00 C ATOM 432 O GLY B 8 5.808 -0.606 -15.327 1.00 0.00 O ATOM 0 H GLY B 8 6.333 2.559 -14.111 1.00 0.00 H new ATOM 0 HA2 GLY B 8 5.053 2.015 -15.866 1.00 0.00 H new ATOM 0 HA3 GLY B 8 6.468 2.196 -16.883 1.00 0.00 H new ATOM 436 N SER B 9 6.516 -0.255 -17.433 1.00 0.00 N ATOM 437 CA SER B 9 6.606 -1.675 -17.812 1.00 0.00 C ATOM 438 C SER B 9 7.543 -2.486 -16.907 1.00 0.00 C ATOM 439 O SER B 9 7.278 -3.656 -16.638 1.00 0.00 O ATOM 440 CB SER B 9 7.095 -1.807 -19.257 1.00 0.00 C ATOM 441 OG SER B 9 6.280 -1.039 -20.134 1.00 0.00 O ATOM 0 H SER B 9 6.800 0.381 -18.178 1.00 0.00 H new ATOM 0 HA SER B 9 5.600 -2.080 -17.700 1.00 0.00 H new ATOM 0 HB2 SER B 9 8.130 -1.473 -19.328 1.00 0.00 H new ATOM 0 HB3 SER B 9 7.077 -2.854 -19.559 1.00 0.00 H new ATOM 0 HG SER B 9 6.608 -1.134 -21.053 1.00 0.00 H new ATOM 447 N HIS B 10 8.610 -1.866 -16.386 1.00 0.00 N ATOM 448 CA HIS B 10 9.567 -2.530 -15.494 1.00 0.00 C ATOM 449 C HIS B 10 8.949 -2.841 -14.123 1.00 0.00 C ATOM 450 O HIS B 10 9.186 -3.906 -13.553 1.00 0.00 O ATOM 451 CB HIS B 10 10.807 -1.647 -15.312 1.00 0.00 C ATOM 452 CG HIS B 10 11.658 -1.499 -16.546 1.00 0.00 C ATOM 453 ND1 HIS B 10 12.808 -2.207 -16.818 1.00 0.00 N ATOM 454 CD2 HIS B 10 11.470 -0.615 -17.578 1.00 0.00 C ATOM 455 CE1 HIS B 10 13.310 -1.754 -17.979 1.00 0.00 C ATOM 456 NE2 HIS B 10 12.526 -0.785 -18.489 1.00 0.00 N ATOM 0 H HIS B 10 8.833 -0.888 -16.572 1.00 0.00 H new ATOM 0 HA HIS B 10 9.849 -3.476 -15.956 1.00 0.00 H new ATOM 0 HB2 HIS B 10 10.487 -0.657 -14.986 1.00 0.00 H new ATOM 0 HB3 HIS B 10 11.419 -2.064 -14.512 1.00 0.00 H new ATOM 0 HD2 HIS B 10 10.655 0.087 -17.673 1.00 0.00 H new ATOM 0 HE1 HIS B 10 14.217 -2.117 -18.440 1.00 0.00 H new ATOM 0 HE2 HIS B 10 12.670 -0.277 -19.361 1.00 0.00 H new ATOM 464 N LEU B 11 8.133 -1.912 -13.608 1.00 0.00 N ATOM 465 CA LEU B 11 7.429 -2.036 -12.332 1.00 0.00 C ATOM 466 C LEU B 11 6.432 -3.196 -12.375 1.00 0.00 C ATOM 467 O LEU B 11 6.456 -4.063 -11.501 1.00 0.00 O ATOM 468 CB LEU B 11 6.767 -0.679 -12.035 1.00 0.00 C ATOM 469 CG LEU B 11 5.956 -0.558 -10.730 1.00 0.00 C ATOM 470 CD1 LEU B 11 5.904 0.924 -10.327 1.00 0.00 C ATOM 471 CD2 LEU B 11 4.505 -1.034 -10.890 1.00 0.00 C ATOM 0 H LEU B 11 7.941 -1.030 -14.083 1.00 0.00 H new ATOM 0 HA LEU B 11 8.117 -2.275 -11.521 1.00 0.00 H new ATOM 0 HB2 LEU B 11 7.548 0.081 -12.018 1.00 0.00 H new ATOM 0 HB3 LEU B 11 6.105 -0.437 -12.867 1.00 0.00 H new ATOM 0 HG LEU B 11 6.447 -1.182 -9.983 1.00 0.00 H new ATOM 0 HD11 LEU B 11 5.333 1.030 -9.404 1.00 0.00 H new ATOM 0 HD12 LEU B 11 6.917 1.295 -10.172 1.00 0.00 H new ATOM 0 HD13 LEU B 11 5.424 1.500 -11.119 1.00 0.00 H new ATOM 0 HD21 LEU B 11 3.980 -0.927 -9.941 1.00 0.00 H new ATOM 0 HD22 LEU B 11 4.007 -0.433 -11.650 1.00 0.00 H new ATOM 0 HD23 LEU B 11 4.497 -2.081 -11.193 1.00 0.00 H new ATOM 483 N VAL B 12 5.589 -3.252 -13.416 1.00 0.00 N ATOM 484 CA VAL B 12 4.542 -4.280 -13.520 1.00 0.00 C ATOM 485 C VAL B 12 5.096 -5.660 -13.863 1.00 0.00 C ATOM 486 O VAL B 12 4.607 -6.651 -13.330 1.00 0.00 O ATOM 487 CB VAL B 12 3.410 -3.894 -14.484 1.00 0.00 C ATOM 488 CG1 VAL B 12 2.651 -2.668 -13.960 1.00 0.00 C ATOM 489 CG2 VAL B 12 3.864 -3.609 -15.919 1.00 0.00 C ATOM 0 H VAL B 12 5.611 -2.598 -14.198 1.00 0.00 H new ATOM 0 HA VAL B 12 4.110 -4.339 -12.521 1.00 0.00 H new ATOM 0 HB VAL B 12 2.766 -4.772 -14.523 1.00 0.00 H new ATOM 0 HG11 VAL B 12 1.853 -2.409 -14.656 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.222 -2.895 -12.984 1.00 0.00 H new ATOM 0 HG13 VAL B 12 3.338 -1.827 -13.867 1.00 0.00 H new ATOM 0 HG21 VAL B 12 3.000 -3.345 -16.528 1.00 0.00 H new ATOM 0 HG22 VAL B 12 4.574 -2.782 -15.919 1.00 0.00 H new ATOM 0 HG23 VAL B 12 4.342 -4.497 -16.333 1.00 0.00 H new ATOM 499 N GLU B 13 6.140 -5.755 -14.689 1.00 0.00 N ATOM 500 CA GLU B 13 6.772 -7.041 -15.023 1.00 0.00 C ATOM 501 C GLU B 13 7.447 -7.668 -13.791 1.00 0.00 C ATOM 502 O GLU B 13 7.238 -8.847 -13.503 1.00 0.00 O ATOM 503 CB GLU B 13 7.754 -6.846 -16.186 1.00 0.00 C ATOM 504 CG GLU B 13 8.356 -8.169 -16.672 1.00 0.00 C ATOM 505 CD GLU B 13 9.229 -7.949 -17.919 1.00 0.00 C ATOM 506 OE1 GLU B 13 10.443 -7.664 -17.775 1.00 0.00 O ATOM 507 OE2 GLU B 13 8.711 -8.077 -19.055 1.00 0.00 O ATOM 0 H GLU B 13 6.572 -4.951 -15.144 1.00 0.00 H new ATOM 0 HA GLU B 13 6.003 -7.744 -15.343 1.00 0.00 H new ATOM 0 HB2 GLU B 13 7.240 -6.358 -17.014 1.00 0.00 H new ATOM 0 HB3 GLU B 13 8.557 -6.179 -15.872 1.00 0.00 H new ATOM 0 HG2 GLU B 13 8.955 -8.614 -15.878 1.00 0.00 H new ATOM 0 HG3 GLU B 13 7.557 -8.874 -16.902 1.00 0.00 H new ATOM 514 N ALA B 14 8.188 -6.872 -13.015 1.00 0.00 N ATOM 515 CA ALA B 14 8.817 -7.317 -11.774 1.00 0.00 C ATOM 516 C ALA B 14 7.789 -7.692 -10.696 1.00 0.00 C ATOM 517 O ALA B 14 7.922 -8.731 -10.047 1.00 0.00 O ATOM 518 CB ALA B 14 9.741 -6.201 -11.294 1.00 0.00 C ATOM 0 H ALA B 14 8.368 -5.892 -13.235 1.00 0.00 H new ATOM 0 HA ALA B 14 9.385 -8.227 -11.966 1.00 0.00 H new ATOM 0 HB1 ALA B 14 10.227 -6.504 -10.366 1.00 0.00 H new ATOM 0 HB2 ALA B 14 10.499 -6.004 -12.053 1.00 0.00 H new ATOM 0 HB3 ALA B 14 9.159 -5.296 -11.120 1.00 0.00 H new ATOM 524 N LEU B 15 6.730 -6.894 -10.530 1.00 0.00 N ATOM 525 CA LEU B 15 5.668 -7.158 -9.562 1.00 0.00 C ATOM 526 C LEU B 15 4.837 -8.397 -9.948 1.00 0.00 C ATOM 527 O LEU B 15 4.498 -9.199 -9.083 1.00 0.00 O ATOM 528 CB LEU B 15 4.856 -5.860 -9.417 1.00 0.00 C ATOM 529 CG LEU B 15 3.615 -5.963 -8.532 1.00 0.00 C ATOM 530 CD1 LEU B 15 3.896 -6.511 -7.133 1.00 0.00 C ATOM 531 CD2 LEU B 15 2.993 -4.578 -8.369 1.00 0.00 C ATOM 0 H LEU B 15 6.587 -6.040 -11.069 1.00 0.00 H new ATOM 0 HA LEU B 15 6.074 -7.421 -8.585 1.00 0.00 H new ATOM 0 HB2 LEU B 15 5.508 -5.086 -9.012 1.00 0.00 H new ATOM 0 HB3 LEU B 15 4.548 -5.530 -10.409 1.00 0.00 H new ATOM 0 HG LEU B 15 2.947 -6.662 -9.035 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.966 -6.554 -6.566 1.00 0.00 H new ATOM 0 HD12 LEU B 15 4.319 -7.512 -7.213 1.00 0.00 H new ATOM 0 HD13 LEU B 15 4.603 -5.858 -6.622 1.00 0.00 H new ATOM 0 HD21 LEU B 15 2.107 -4.649 -7.738 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.716 -3.907 -7.906 1.00 0.00 H new ATOM 0 HD23 LEU B 15 2.711 -4.188 -9.347 1.00 0.00 H new ATOM 543 N TYR B 16 4.573 -8.625 -11.236 1.00 0.00 N ATOM 544 CA TYR B 16 3.911 -9.839 -11.738 1.00 0.00 C ATOM 545 C TYR B 16 4.786 -11.091 -11.559 1.00 0.00 C ATOM 546 O TYR B 16 4.286 -12.141 -11.153 1.00 0.00 O ATOM 547 CB TYR B 16 3.539 -9.624 -13.207 1.00 0.00 C ATOM 548 CG TYR B 16 2.710 -10.740 -13.810 1.00 0.00 C ATOM 549 CD1 TYR B 16 1.310 -10.738 -13.643 1.00 0.00 C ATOM 550 CD2 TYR B 16 3.331 -11.774 -14.535 1.00 0.00 C ATOM 551 CE1 TYR B 16 0.531 -11.765 -14.210 1.00 0.00 C ATOM 552 CE2 TYR B 16 2.554 -12.799 -15.109 1.00 0.00 C ATOM 553 CZ TYR B 16 1.149 -12.793 -14.954 1.00 0.00 C ATOM 554 OH TYR B 16 0.383 -13.773 -15.503 1.00 0.00 O ATOM 0 H TYR B 16 4.815 -7.964 -11.974 1.00 0.00 H new ATOM 0 HA TYR B 16 3.008 -10.015 -11.154 1.00 0.00 H new ATOM 0 HB2 TYR B 16 2.987 -8.688 -13.297 1.00 0.00 H new ATOM 0 HB3 TYR B 16 4.454 -9.512 -13.789 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.835 -9.948 -13.080 1.00 0.00 H new ATOM 0 HD2 TYR B 16 4.405 -11.782 -14.651 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -0.541 -11.766 -14.075 1.00 0.00 H new ATOM 0 HE2 TYR B 16 3.032 -13.590 -15.668 1.00 0.00 H new ATOM 0 HH TYR B 16 0.931 -14.571 -15.654 1.00 0.00 H new ATOM 564 N LEU B 17 6.102 -10.979 -11.786 1.00 0.00 N ATOM 565 CA LEU B 17 7.075 -12.050 -11.550 1.00 0.00 C ATOM 566 C LEU B 17 7.173 -12.420 -10.058 1.00 0.00 C ATOM 567 O LEU B 17 7.262 -13.601 -9.720 1.00 0.00 O ATOM 568 CB LEU B 17 8.434 -11.598 -12.126 1.00 0.00 C ATOM 569 CG LEU B 17 9.587 -12.603 -11.968 1.00 0.00 C ATOM 570 CD1 LEU B 17 9.313 -13.913 -12.710 1.00 0.00 C ATOM 571 CD2 LEU B 17 10.876 -11.995 -12.515 1.00 0.00 C ATOM 0 H LEU B 17 6.526 -10.124 -12.146 1.00 0.00 H new ATOM 0 HA LEU B 17 6.749 -12.960 -12.055 1.00 0.00 H new ATOM 0 HB2 LEU B 17 8.306 -11.383 -13.187 1.00 0.00 H new ATOM 0 HB3 LEU B 17 8.721 -10.664 -11.643 1.00 0.00 H new ATOM 0 HG LEU B 17 9.682 -12.823 -10.905 1.00 0.00 H new ATOM 0 HD11 LEU B 17 10.154 -14.593 -12.571 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.406 -14.372 -12.316 1.00 0.00 H new ATOM 0 HD13 LEU B 17 9.184 -13.709 -13.773 1.00 0.00 H new ATOM 0 HD21 LEU B 17 11.692 -12.709 -12.402 1.00 0.00 H new ATOM 0 HD22 LEU B 17 10.746 -11.756 -13.571 1.00 0.00 H new ATOM 0 HD23 LEU B 17 11.112 -11.085 -11.964 1.00 0.00 H new ATOM 583 N VAL B 18 7.104 -11.432 -9.161 1.00 0.00 N ATOM 584 CA VAL B 18 7.125 -11.635 -7.703 1.00 0.00 C ATOM 585 C VAL B 18 5.787 -12.189 -7.195 1.00 0.00 C ATOM 586 O VAL B 18 5.769 -13.095 -6.357 1.00 0.00 O ATOM 587 CB VAL B 18 7.545 -10.333 -6.992 1.00 0.00 C ATOM 588 CG1 VAL B 18 7.230 -10.351 -5.496 1.00 0.00 C ATOM 589 CG2 VAL B 18 9.050 -10.115 -7.171 1.00 0.00 C ATOM 0 H VAL B 18 7.031 -10.450 -9.429 1.00 0.00 H new ATOM 0 HA VAL B 18 7.872 -12.391 -7.462 1.00 0.00 H new ATOM 0 HB VAL B 18 6.973 -9.524 -7.446 1.00 0.00 H new ATOM 0 HG11 VAL B 18 7.547 -9.410 -5.046 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.157 -10.479 -5.352 1.00 0.00 H new ATOM 0 HG13 VAL B 18 7.761 -11.177 -5.022 1.00 0.00 H new ATOM 0 HG21 VAL B 18 9.347 -9.194 -6.668 1.00 0.00 H new ATOM 0 HG22 VAL B 18 9.593 -10.956 -6.739 1.00 0.00 H new ATOM 0 HG23 VAL B 18 9.283 -10.040 -8.233 1.00 0.00 H new ATOM 599 N CYS B 19 4.664 -11.697 -7.725 1.00 0.00 N ATOM 600 CA CYS B 19 3.331 -12.185 -7.380 1.00 0.00 C ATOM 601 C CYS B 19 3.046 -13.591 -7.947 1.00 0.00 C ATOM 602 O CYS B 19 2.218 -14.327 -7.410 1.00 0.00 O ATOM 603 CB CYS B 19 2.295 -11.144 -7.842 1.00 0.00 C ATOM 604 SG CYS B 19 0.621 -11.316 -7.165 1.00 0.00 S ATOM 0 H CYS B 19 4.657 -10.942 -8.411 1.00 0.00 H new ATOM 0 HA CYS B 19 3.265 -12.303 -6.298 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.668 -10.153 -7.583 1.00 0.00 H new ATOM 0 HB3 CYS B 19 2.230 -11.186 -8.929 1.00 0.00 H new ATOM 609 N GLY B 20 3.747 -13.976 -9.018 1.00 0.00 N ATOM 610 CA GLY B 20 3.728 -15.314 -9.609 1.00 0.00 C ATOM 611 C GLY B 20 2.390 -15.672 -10.254 1.00 0.00 C ATOM 612 O GLY B 20 1.795 -16.704 -9.941 1.00 0.00 O ATOM 0 H GLY B 20 4.367 -13.337 -9.515 1.00 0.00 H new ATOM 0 HA2 GLY B 20 4.515 -15.383 -10.360 1.00 0.00 H new ATOM 0 HA3 GLY B 20 3.959 -16.048 -8.837 1.00 0.00 H new ATOM 616 N GLU B 21 1.911 -14.802 -11.145 1.00 0.00 N ATOM 617 CA GLU B 21 0.652 -14.967 -11.891 1.00 0.00 C ATOM 618 C GLU B 21 -0.610 -15.037 -11.003 1.00 0.00 C ATOM 619 O GLU B 21 -1.588 -15.703 -11.354 1.00 0.00 O ATOM 620 CB GLU B 21 0.737 -16.130 -12.912 1.00 0.00 C ATOM 621 CG GLU B 21 2.071 -16.210 -13.669 1.00 0.00 C ATOM 622 CD GLU B 21 1.935 -17.036 -14.960 1.00 0.00 C ATOM 623 OE1 GLU B 21 1.970 -18.289 -14.892 1.00 0.00 O ATOM 624 OE2 GLU B 21 1.799 -16.435 -16.055 1.00 0.00 O ATOM 0 H GLU B 21 2.399 -13.937 -11.378 1.00 0.00 H new ATOM 0 HA GLU B 21 0.527 -14.046 -12.460 1.00 0.00 H new ATOM 0 HB2 GLU B 21 0.573 -17.071 -12.387 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -0.072 -16.023 -13.635 1.00 0.00 H new ATOM 0 HG2 GLU B 21 2.414 -15.204 -13.913 1.00 0.00 H new ATOM 0 HG3 GLU B 21 2.829 -16.658 -13.027 1.00 0.00 H new ATOM 631 N ARG B 22 -0.602 -14.389 -9.824 1.00 0.00 N ATOM 632 CA ARG B 22 -1.761 -14.313 -8.898 1.00 0.00 C ATOM 633 C ARG B 22 -2.554 -12.997 -8.969 1.00 0.00 C ATOM 634 O ARG B 22 -3.674 -12.940 -8.464 1.00 0.00 O ATOM 635 CB ARG B 22 -1.322 -14.650 -7.453 1.00 0.00 C ATOM 636 CG ARG B 22 -0.675 -16.033 -7.239 1.00 0.00 C ATOM 637 CD ARG B 22 -1.572 -17.249 -7.512 1.00 0.00 C ATOM 638 NE ARG B 22 -1.808 -17.448 -8.953 1.00 0.00 N ATOM 639 CZ ARG B 22 -2.499 -18.399 -9.542 1.00 0.00 C ATOM 640 NH1 ARG B 22 -3.020 -19.401 -8.892 1.00 0.00 N ATOM 641 NH2 ARG B 22 -2.685 -18.334 -10.829 1.00 0.00 N ATOM 0 H ARG B 22 0.219 -13.894 -9.477 1.00 0.00 H new ATOM 0 HA ARG B 22 -2.468 -15.069 -9.239 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -0.616 -13.888 -7.124 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -2.195 -14.577 -6.805 1.00 0.00 H new ATOM 0 HG2 ARG B 22 0.203 -16.104 -7.881 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -0.323 -16.091 -6.209 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -1.109 -18.143 -7.094 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -2.527 -17.117 -7.003 1.00 0.00 H new ATOM 0 HE ARG B 22 -1.381 -16.760 -9.573 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -2.899 -19.471 -7.882 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -3.548 -20.115 -9.394 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -2.297 -17.555 -11.362 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -3.218 -19.062 -11.305 1.00 0.00 H new ATOM 655 N GLY B 23 -2.020 -11.970 -9.636 1.00 0.00 N ATOM 656 CA GLY B 23 -2.725 -10.719 -9.956 1.00 0.00 C ATOM 657 C GLY B 23 -2.587 -9.649 -8.872 1.00 0.00 C ATOM 658 O GLY B 23 -3.374 -9.573 -7.926 1.00 0.00 O ATOM 0 H GLY B 23 -1.059 -11.983 -9.979 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -2.340 -10.324 -10.896 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -3.782 -10.936 -10.110 1.00 0.00 H new ATOM 662 N PHE B 24 -1.567 -8.814 -9.046 1.00 0.00 N ATOM 663 CA PHE B 24 -1.179 -7.702 -8.178 1.00 0.00 C ATOM 664 C PHE B 24 -2.118 -6.483 -8.241 1.00 0.00 C ATOM 665 O PHE B 24 -2.973 -6.363 -9.125 1.00 0.00 O ATOM 666 CB PHE B 24 0.248 -7.301 -8.587 1.00 0.00 C ATOM 667 CG PHE B 24 0.362 -6.729 -9.993 1.00 0.00 C ATOM 668 CD1 PHE B 24 0.526 -7.580 -11.107 1.00 0.00 C ATOM 669 CD2 PHE B 24 0.290 -5.336 -10.196 1.00 0.00 C ATOM 670 CE1 PHE B 24 0.613 -7.036 -12.403 1.00 0.00 C ATOM 671 CE2 PHE B 24 0.387 -4.793 -11.489 1.00 0.00 C ATOM 672 CZ PHE B 24 0.547 -5.647 -12.591 1.00 0.00 C ATOM 0 H PHE B 24 -0.946 -8.900 -9.851 1.00 0.00 H new ATOM 0 HA PHE B 24 -1.240 -8.038 -7.143 1.00 0.00 H new ATOM 0 HB2 PHE B 24 0.623 -6.564 -7.877 1.00 0.00 H new ATOM 0 HB3 PHE B 24 0.894 -8.175 -8.510 1.00 0.00 H new ATOM 0 HD1 PHE B 24 0.585 -8.649 -10.965 1.00 0.00 H new ATOM 0 HD2 PHE B 24 0.159 -4.679 -9.349 1.00 0.00 H new ATOM 0 HE1 PHE B 24 0.731 -7.690 -13.255 1.00 0.00 H new ATOM 0 HE2 PHE B 24 0.339 -3.724 -11.634 1.00 0.00 H new ATOM 0 HZ PHE B 24 0.620 -5.234 -13.586 1.00 0.00 H new