USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 287 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 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0122 USER MOD Single : A 9 SER OG : rot 180:sc= -0.0117 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -7.08! C(o=-7.1!,f=-9.7!) USER MOD Single : B 5 HIS : no HD1:sc= -0.103 X(o=-0.1,f=0.0089) USER MOD Single : B 9 SER OG : rot 25:sc= 0.0644 USER MOD Single : B 26 TYR OH : rot 94:sc= 0.565 USER MOD ----------------------------------------------------------------- ATOM 29 N GLY A 3 -0.405 5.876 4.185 1.00 0.00 N ATOM 30 CA GLY A 3 0.382 6.865 3.394 1.00 0.00 C ATOM 31 C GLY A 3 1.694 6.222 2.942 1.00 0.00 C ATOM 32 O GLY A 3 1.700 5.258 2.207 1.00 0.00 O ATOM 0 HA2 GLY A 3 -0.192 7.195 2.528 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.586 7.750 3.997 1.00 0.00 H new ATOM 36 N GLU A 4 2.808 6.743 3.380 1.00 0.00 N ATOM 37 CA GLU A 4 4.114 6.150 2.975 1.00 0.00 C ATOM 38 C GLU A 4 5.017 6.025 4.202 1.00 0.00 C ATOM 39 O GLU A 4 6.189 5.727 4.095 1.00 0.00 O ATOM 40 CB GLU A 4 4.788 7.048 1.937 1.00 0.00 C ATOM 41 CG GLU A 4 3.839 7.268 0.758 1.00 0.00 C ATOM 42 CD GLU A 4 3.824 8.750 0.382 1.00 0.00 C ATOM 43 OE1 GLU A 4 4.896 9.325 0.276 1.00 0.00 O ATOM 44 OE2 GLU A 4 2.742 9.286 0.207 1.00 0.00 O ATOM 0 H GLU A 4 2.870 7.551 3.999 1.00 0.00 H new ATOM 0 HA GLU A 4 3.944 5.164 2.543 1.00 0.00 H new ATOM 0 HB2 GLU A 4 5.054 8.005 2.386 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.714 6.590 1.591 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.158 6.669 -0.095 1.00 0.00 H new ATOM 0 HG3 GLU A 4 2.834 6.939 1.021 1.00 0.00 H new ATOM 51 N GLN A 5 4.480 6.248 5.371 1.00 0.00 N ATOM 52 CA GLN A 5 5.308 6.140 6.604 1.00 0.00 C ATOM 53 C GLN A 5 6.073 4.815 6.586 1.00 0.00 C ATOM 54 O GLN A 5 7.186 4.723 7.062 1.00 0.00 O ATOM 55 CB GLN A 5 4.395 6.188 7.831 1.00 0.00 C ATOM 56 CG GLN A 5 4.483 7.571 8.480 1.00 0.00 C ATOM 57 CD GLN A 5 3.108 7.969 9.022 1.00 0.00 C ATOM 58 OE1 GLN A 5 2.605 7.357 9.943 1.00 0.00 O ATOM 59 NE2 GLN A 5 2.476 8.978 8.486 1.00 0.00 N ATOM 0 H GLN A 5 3.504 6.500 5.524 1.00 0.00 H new ATOM 0 HA GLN A 5 6.017 6.967 6.645 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.366 5.976 7.540 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.689 5.420 8.546 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.215 7.559 9.288 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.825 8.306 7.751 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.898 9.492 7.713 1.00 0.00 H new ATOM 0 HE22 GLN A 5 1.560 9.252 8.841 1.00 0.00 H new ATOM 68 N CYS A 6 5.480 3.788 6.041 1.00 0.00 N ATOM 69 CA CYS A 6 6.167 2.467 5.991 1.00 0.00 C ATOM 70 C CYS A 6 7.358 2.541 5.027 1.00 0.00 C ATOM 71 O CYS A 6 7.206 2.425 3.829 1.00 0.00 O ATOM 72 CB CYS A 6 5.170 1.404 5.510 1.00 0.00 C ATOM 73 SG CYS A 6 3.827 1.255 6.715 1.00 0.00 S ATOM 0 H CYS A 6 4.548 3.807 5.628 1.00 0.00 H new ATOM 0 HA CYS A 6 6.532 2.202 6.983 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.770 1.679 4.534 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.674 0.445 5.389 1.00 0.00 H new ATOM 78 N CYS A 7 8.545 2.738 5.536 1.00 0.00 N ATOM 79 CA CYS A 7 9.734 2.821 4.636 1.00 0.00 C ATOM 80 C CYS A 7 10.886 2.006 5.225 1.00 0.00 C ATOM 81 O CYS A 7 11.594 1.317 4.517 1.00 0.00 O ATOM 82 CB CYS A 7 10.169 4.281 4.496 1.00 0.00 C ATOM 83 SG CYS A 7 8.855 5.229 3.691 1.00 0.00 S ATOM 0 H CYS A 7 8.743 2.845 6.531 1.00 0.00 H new ATOM 0 HA CYS A 7 9.470 2.421 3.657 1.00 0.00 H new ATOM 0 HB2 CYS A 7 10.387 4.702 5.477 1.00 0.00 H new ATOM 0 HB3 CYS A 7 11.087 4.343 3.912 1.00 0.00 H new ATOM 88 N THR A 8 11.081 2.080 6.514 1.00 0.00 N ATOM 89 CA THR A 8 12.189 1.310 7.147 1.00 0.00 C ATOM 90 C THR A 8 12.237 -0.097 6.551 1.00 0.00 C ATOM 91 O THR A 8 13.286 -0.697 6.429 1.00 0.00 O ATOM 92 CB THR A 8 11.945 1.213 8.655 1.00 0.00 C ATOM 93 OG1 THR A 8 10.550 1.280 8.911 1.00 0.00 O ATOM 94 CG2 THR A 8 12.653 2.370 9.361 1.00 0.00 C ATOM 0 H THR A 8 10.521 2.641 7.156 1.00 0.00 H new ATOM 0 HA THR A 8 13.136 1.817 6.962 1.00 0.00 H new ATOM 0 HB THR A 8 12.338 0.268 9.029 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.391 1.216 9.876 1.00 0.00 H new ATOM 0 HG21 THR A 8 12.480 2.302 10.435 1.00 0.00 H new ATOM 0 HG22 THR A 8 13.723 2.317 9.162 1.00 0.00 H new ATOM 0 HG23 THR A 8 12.261 3.317 8.990 1.00 0.00 H new ATOM 102 N SER A 9 11.105 -0.626 6.178 1.00 0.00 N ATOM 103 CA SER A 9 11.077 -1.992 5.590 1.00 0.00 C ATOM 104 C SER A 9 9.725 -2.209 4.897 1.00 0.00 C ATOM 105 O SER A 9 9.382 -1.506 3.967 1.00 0.00 O ATOM 106 CB SER A 9 11.281 -3.022 6.703 1.00 0.00 C ATOM 107 OG SER A 9 10.386 -2.739 7.772 1.00 0.00 O ATOM 0 H SER A 9 10.196 -0.169 6.256 1.00 0.00 H new ATOM 0 HA SER A 9 11.874 -2.106 4.856 1.00 0.00 H new ATOM 0 HB2 SER A 9 11.104 -4.028 6.321 1.00 0.00 H new ATOM 0 HB3 SER A 9 12.311 -2.992 7.058 1.00 0.00 H new ATOM 0 HG SER A 9 10.512 -3.397 8.487 1.00 0.00 H new ATOM 113 N ILE A 10 8.949 -3.162 5.337 1.00 0.00 N ATOM 114 CA ILE A 10 7.627 -3.395 4.695 1.00 0.00 C ATOM 115 C ILE A 10 6.553 -3.483 5.780 1.00 0.00 C ATOM 116 O ILE A 10 6.784 -4.003 6.853 1.00 0.00 O ATOM 117 CB ILE A 10 7.664 -4.699 3.899 1.00 0.00 C ATOM 118 CG1 ILE A 10 6.341 -4.877 3.152 1.00 0.00 C ATOM 119 CG2 ILE A 10 7.874 -5.873 4.855 1.00 0.00 C ATOM 120 CD1 ILE A 10 6.498 -5.957 2.079 1.00 0.00 C ATOM 0 H ILE A 10 9.174 -3.787 6.111 1.00 0.00 H new ATOM 0 HA ILE A 10 7.397 -2.572 4.018 1.00 0.00 H new ATOM 0 HB ILE A 10 8.484 -4.665 3.181 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.552 -5.156 3.851 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.041 -3.935 2.693 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.901 -6.804 4.288 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.817 -5.745 5.387 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.055 -5.909 5.573 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.554 -6.082 1.548 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.274 -5.659 1.374 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.777 -6.900 2.550 1.00 0.00 H new ATOM 132 N CYS A 11 5.383 -2.974 5.513 1.00 0.00 N ATOM 133 CA CYS A 11 4.301 -3.024 6.534 1.00 0.00 C ATOM 134 C CYS A 11 3.401 -4.232 6.269 1.00 0.00 C ATOM 135 O CYS A 11 2.847 -4.382 5.198 1.00 0.00 O ATOM 136 CB CYS A 11 3.475 -1.740 6.461 1.00 0.00 C ATOM 137 SG CYS A 11 4.159 -0.523 7.614 1.00 0.00 S ATOM 0 H CYS A 11 5.130 -2.526 4.632 1.00 0.00 H new ATOM 0 HA CYS A 11 4.741 -3.116 7.527 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.487 -1.343 5.446 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.434 -1.949 6.709 1.00 0.00 H new ATOM 142 N SER A 12 3.257 -5.094 7.238 1.00 0.00 N ATOM 143 CA SER A 12 2.397 -6.297 7.048 1.00 0.00 C ATOM 144 C SER A 12 1.109 -5.899 6.325 1.00 0.00 C ATOM 145 O SER A 12 0.284 -5.179 6.853 1.00 0.00 O ATOM 146 CB SER A 12 2.054 -6.895 8.413 1.00 0.00 C ATOM 147 OG SER A 12 3.062 -7.826 8.784 1.00 0.00 O ATOM 0 H SER A 12 3.698 -5.017 8.154 1.00 0.00 H new ATOM 0 HA SER A 12 2.932 -7.035 6.450 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.979 -6.105 9.161 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.083 -7.389 8.373 1.00 0.00 H new ATOM 0 HG SER A 12 2.846 -8.210 9.659 1.00 0.00 H new ATOM 153 N LEU A 13 0.932 -6.363 5.119 1.00 0.00 N ATOM 154 CA LEU A 13 -0.301 -6.015 4.358 1.00 0.00 C ATOM 155 C LEU A 13 -1.532 -6.329 5.209 1.00 0.00 C ATOM 156 O LEU A 13 -2.502 -5.597 5.207 1.00 0.00 O ATOM 157 CB LEU A 13 -0.349 -6.838 3.070 1.00 0.00 C ATOM 158 CG LEU A 13 0.364 -6.078 1.951 1.00 0.00 C ATOM 159 CD1 LEU A 13 -0.467 -4.858 1.549 1.00 0.00 C ATOM 160 CD2 LEU A 13 1.736 -5.621 2.446 1.00 0.00 C ATOM 0 H LEU A 13 1.589 -6.969 4.627 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.291 -4.953 4.113 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.127 -7.806 3.227 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.384 -7.033 2.789 1.00 0.00 H new ATOM 0 HG LEU A 13 0.486 -6.731 1.087 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.043 -4.317 0.751 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.446 -5.184 1.198 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.590 -4.202 2.411 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.248 -5.079 1.651 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.612 -4.967 3.309 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.328 -6.491 2.731 1.00 0.00 H new ATOM 172 N TYR A 14 -1.498 -7.416 5.932 1.00 0.00 N ATOM 173 CA TYR A 14 -2.661 -7.795 6.788 1.00 0.00 C ATOM 174 C TYR A 14 -3.246 -6.544 7.455 1.00 0.00 C ATOM 175 O TYR A 14 -4.446 -6.362 7.502 1.00 0.00 O ATOM 176 CB TYR A 14 -2.196 -8.783 7.863 1.00 0.00 C ATOM 177 CG TYR A 14 -3.255 -8.915 8.930 1.00 0.00 C ATOM 178 CD1 TYR A 14 -4.496 -9.485 8.622 1.00 0.00 C ATOM 179 CD2 TYR A 14 -2.998 -8.462 10.229 1.00 0.00 C ATOM 180 CE1 TYR A 14 -5.476 -9.604 9.612 1.00 0.00 C ATOM 181 CE2 TYR A 14 -3.978 -8.581 11.219 1.00 0.00 C ATOM 182 CZ TYR A 14 -5.219 -9.152 10.911 1.00 0.00 C ATOM 183 OH TYR A 14 -6.187 -9.269 11.888 1.00 0.00 O ATOM 0 H TYR A 14 -0.710 -8.062 5.967 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.429 -8.261 6.171 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.997 -9.756 7.414 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.261 -8.439 8.306 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.696 -9.833 7.619 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -2.042 -8.020 10.467 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -6.433 -10.045 9.374 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -3.778 -8.232 12.221 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.845 -8.908 12.732 1.00 0.00 H new ATOM 193 N GLN A 15 -2.411 -5.685 7.974 1.00 0.00 N ATOM 194 CA GLN A 15 -2.921 -4.458 8.634 1.00 0.00 C ATOM 195 C GLN A 15 -3.537 -3.530 7.585 1.00 0.00 C ATOM 196 O GLN A 15 -4.579 -2.943 7.796 1.00 0.00 O ATOM 197 CB GLN A 15 -1.755 -3.753 9.321 1.00 0.00 C ATOM 198 CG GLN A 15 -1.748 -4.113 10.805 1.00 0.00 C ATOM 199 CD GLN A 15 -0.584 -3.403 11.498 1.00 0.00 C ATOM 200 OE1 GLN A 15 0.094 -2.594 10.896 1.00 0.00 O ATOM 201 NE2 GLN A 15 -0.323 -3.672 12.747 1.00 0.00 N ATOM 0 H GLN A 15 -1.396 -5.784 7.967 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.683 -4.719 9.369 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.813 -4.050 8.859 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.845 -2.674 9.198 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.692 -3.821 11.265 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.654 -5.192 10.928 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.892 -4.351 13.252 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.450 -3.203 13.219 1.00 0.00 H new ATOM 210 N LEU A 16 -2.899 -3.393 6.455 1.00 0.00 N ATOM 211 CA LEU A 16 -3.444 -2.503 5.391 1.00 0.00 C ATOM 212 C LEU A 16 -4.747 -3.099 4.847 1.00 0.00 C ATOM 213 O LEU A 16 -5.488 -2.449 4.139 1.00 0.00 O ATOM 214 CB LEU A 16 -2.422 -2.388 4.251 1.00 0.00 C ATOM 215 CG LEU A 16 -1.554 -1.135 4.434 1.00 0.00 C ATOM 216 CD1 LEU A 16 -1.160 -0.978 5.905 1.00 0.00 C ATOM 217 CD2 LEU A 16 -0.284 -1.273 3.584 1.00 0.00 C ATOM 0 H LEU A 16 -2.022 -3.860 6.222 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.640 -1.515 5.807 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.790 -3.276 4.230 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.940 -2.342 3.293 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.121 -0.258 4.120 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.545 -0.086 6.024 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.059 -0.882 6.514 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.596 -1.854 6.226 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.336 -0.386 3.710 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.273 -2.154 3.903 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.558 -1.378 2.534 1.00 0.00 H new ATOM 229 N GLU A 17 -5.025 -4.338 5.163 1.00 0.00 N ATOM 230 CA GLU A 17 -6.274 -4.982 4.656 1.00 0.00 C ATOM 231 C GLU A 17 -7.503 -4.258 5.206 1.00 0.00 C ATOM 232 O GLU A 17 -8.579 -4.328 4.647 1.00 0.00 O ATOM 233 CB GLU A 17 -6.313 -6.444 5.102 1.00 0.00 C ATOM 234 CG GLU A 17 -5.342 -7.267 4.255 1.00 0.00 C ATOM 235 CD GLU A 17 -5.843 -8.709 4.162 1.00 0.00 C ATOM 236 OE1 GLU A 17 -6.857 -8.923 3.517 1.00 0.00 O ATOM 237 OE2 GLU A 17 -5.205 -9.575 4.737 1.00 0.00 O ATOM 0 H GLU A 17 -4.440 -4.932 5.751 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.281 -4.925 3.567 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.046 -6.520 6.156 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.324 -6.839 5.000 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.257 -6.835 3.258 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.347 -7.244 4.698 1.00 0.00 H new ATOM 244 N ASN A 18 -7.357 -3.570 6.303 1.00 0.00 N ATOM 245 CA ASN A 18 -8.520 -2.850 6.896 1.00 0.00 C ATOM 246 C ASN A 18 -8.961 -1.717 5.966 1.00 0.00 C ATOM 247 O ASN A 18 -10.071 -1.230 6.048 1.00 0.00 O ATOM 248 CB ASN A 18 -8.111 -2.263 8.247 1.00 0.00 C ATOM 249 CG ASN A 18 -9.345 -1.708 8.959 1.00 0.00 C ATOM 250 OD1 ASN A 18 -10.068 -2.441 9.606 1.00 0.00 O ATOM 251 ND2 ASN A 18 -9.620 -0.436 8.867 1.00 0.00 N ATOM 0 H ASN A 18 -6.481 -3.474 6.816 1.00 0.00 H new ATOM 0 HA ASN A 18 -9.347 -3.548 7.028 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -7.639 -3.030 8.861 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -7.375 -1.472 8.104 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -10.441 -0.056 9.338 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -9.014 0.179 8.324 1.00 0.00 H new ATOM 258 N TYR A 19 -8.097 -1.285 5.092 1.00 0.00 N ATOM 259 CA TYR A 19 -8.461 -0.172 4.168 1.00 0.00 C ATOM 260 C TYR A 19 -9.052 -0.728 2.866 1.00 0.00 C ATOM 261 O TYR A 19 -9.419 0.018 1.981 1.00 0.00 O ATOM 262 CB TYR A 19 -7.209 0.647 3.846 1.00 0.00 C ATOM 263 CG TYR A 19 -6.651 1.233 5.121 1.00 0.00 C ATOM 264 CD1 TYR A 19 -7.439 2.086 5.904 1.00 0.00 C ATOM 265 CD2 TYR A 19 -5.344 0.926 5.521 1.00 0.00 C ATOM 266 CE1 TYR A 19 -6.922 2.629 7.085 1.00 0.00 C ATOM 267 CE2 TYR A 19 -4.826 1.468 6.701 1.00 0.00 C ATOM 268 CZ TYR A 19 -5.616 2.321 7.485 1.00 0.00 C ATOM 269 OH TYR A 19 -5.107 2.858 8.650 1.00 0.00 O ATOM 0 H TYR A 19 -7.153 -1.654 4.976 1.00 0.00 H new ATOM 0 HA TYR A 19 -9.206 0.459 4.652 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -6.462 0.016 3.365 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.453 1.443 3.143 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -8.446 2.325 5.596 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.735 0.269 4.917 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -7.531 3.286 7.689 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.818 1.230 7.008 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.189 2.543 8.782 1.00 0.00 H new ATOM 279 N CYS A 20 -9.150 -2.021 2.733 1.00 0.00 N ATOM 280 CA CYS A 20 -9.720 -2.587 1.475 1.00 0.00 C ATOM 281 C CYS A 20 -11.047 -1.884 1.166 1.00 0.00 C ATOM 282 O CYS A 20 -11.616 -1.205 1.998 1.00 0.00 O ATOM 283 CB CYS A 20 -9.909 -4.112 1.635 1.00 0.00 C ATOM 284 SG CYS A 20 -11.337 -4.726 0.693 1.00 0.00 S ATOM 0 H CYS A 20 -8.864 -2.706 3.432 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.040 -2.419 0.640 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.007 -4.626 1.302 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.041 -4.352 2.690 1.00 0.00 H new ATOM 289 N ASN A 21 -11.534 -2.048 -0.030 1.00 0.00 N ATOM 290 CA ASN A 21 -12.819 -1.398 -0.419 1.00 0.00 C ATOM 291 C ASN A 21 -13.968 -2.394 -0.249 1.00 0.00 C ATOM 292 O ASN A 21 -13.913 -3.180 0.683 1.00 0.00 O ATOM 293 CB ASN A 21 -12.747 -0.953 -1.882 1.00 0.00 C ATOM 294 CG ASN A 21 -13.420 0.411 -2.038 1.00 0.00 C ATOM 295 OD1 ASN A 21 -14.578 0.572 -1.708 1.00 0.00 O ATOM 296 ND2 ASN A 21 -12.736 1.404 -2.531 1.00 0.00 N ATOM 0 H ASN A 21 -11.096 -2.608 -0.761 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.991 -0.530 0.218 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -11.707 -0.896 -2.204 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -13.238 -1.687 -2.520 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -13.173 2.319 -2.641 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -11.764 1.266 -2.807 1.00 0.00 H new ATOM 368 N HIS B 5 9.076 -1.804 -0.606 1.00 0.00 N ATOM 369 CA HIS B 5 8.996 -0.782 0.476 1.00 0.00 C ATOM 370 C HIS B 5 7.856 0.191 0.176 1.00 0.00 C ATOM 371 O HIS B 5 7.344 0.244 -0.925 1.00 0.00 O ATOM 372 CB HIS B 5 10.315 -0.011 0.550 1.00 0.00 C ATOM 373 CG HIS B 5 11.450 -0.976 0.739 1.00 0.00 C ATOM 374 ND1 HIS B 5 12.392 -1.210 -0.249 1.00 0.00 N ATOM 375 CD2 HIS B 5 11.808 -1.777 1.795 1.00 0.00 C ATOM 376 CE1 HIS B 5 13.264 -2.116 0.227 1.00 0.00 C ATOM 377 NE2 HIS B 5 12.953 -2.497 1.469 1.00 0.00 N ATOM 0 HA HIS B 5 8.810 -1.278 1.429 1.00 0.00 H new ATOM 0 HB2 HIS B 5 10.463 0.566 -0.363 1.00 0.00 H new ATOM 0 HB3 HIS B 5 10.287 0.700 1.376 1.00 0.00 H new ATOM 0 HD2 HIS B 5 11.281 -1.839 2.736 1.00 0.00 H new ATOM 0 HE1 HIS B 5 14.112 -2.490 -0.327 1.00 0.00 H new ATOM 0 HE2 HIS B 5 13.448 -3.171 2.053 1.00 0.00 H new ATOM 385 N LEU B 6 7.453 0.964 1.147 1.00 0.00 N ATOM 386 CA LEU B 6 6.346 1.933 0.918 1.00 0.00 C ATOM 387 C LEU B 6 6.865 3.358 1.133 1.00 0.00 C ATOM 388 O LEU B 6 6.649 3.957 2.167 1.00 0.00 O ATOM 389 CB LEU B 6 5.202 1.652 1.896 1.00 0.00 C ATOM 390 CG LEU B 6 5.031 0.141 2.093 1.00 0.00 C ATOM 391 CD1 LEU B 6 5.110 -0.576 0.743 1.00 0.00 C ATOM 392 CD2 LEU B 6 6.136 -0.387 3.013 1.00 0.00 C ATOM 0 H LEU B 6 7.843 0.966 2.089 1.00 0.00 H new ATOM 0 HA LEU B 6 5.979 1.828 -0.103 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.408 2.130 2.854 1.00 0.00 H new ATOM 0 HB3 LEU B 6 4.276 2.084 1.517 1.00 0.00 H new ATOM 0 HG LEU B 6 4.057 -0.049 2.544 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.988 -1.649 0.893 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.319 -0.208 0.089 1.00 0.00 H new ATOM 0 HD13 LEU B 6 6.080 -0.382 0.284 1.00 0.00 H new ATOM 0 HD21 LEU B 6 6.012 -1.461 3.151 1.00 0.00 H new ATOM 0 HD22 LEU B 6 7.109 -0.189 2.564 1.00 0.00 H new ATOM 0 HD23 LEU B 6 6.074 0.113 3.980 1.00 0.00 H new ATOM 404 N CYS B 7 7.551 3.904 0.166 1.00 0.00 N ATOM 405 CA CYS B 7 8.083 5.285 0.324 1.00 0.00 C ATOM 406 C CYS B 7 7.979 6.030 -1.009 1.00 0.00 C ATOM 407 O CYS B 7 8.024 5.435 -2.067 1.00 0.00 O ATOM 408 CB CYS B 7 9.549 5.212 0.751 1.00 0.00 C ATOM 409 SG CYS B 7 9.801 6.238 2.220 1.00 0.00 S ATOM 0 H CYS B 7 7.765 3.454 -0.724 1.00 0.00 H new ATOM 0 HA CYS B 7 7.504 5.815 1.081 1.00 0.00 H new ATOM 0 HB2 CYS B 7 9.826 4.179 0.964 1.00 0.00 H new ATOM 0 HB3 CYS B 7 10.192 5.554 -0.060 1.00 0.00 H new ATOM 414 N GLY B 8 7.844 7.327 -0.966 1.00 0.00 N ATOM 415 CA GLY B 8 7.740 8.108 -2.231 1.00 0.00 C ATOM 416 C GLY B 8 6.362 7.892 -2.858 1.00 0.00 C ATOM 417 O GLY B 8 6.217 7.855 -4.064 1.00 0.00 O ATOM 0 H GLY B 8 7.801 7.880 -0.110 1.00 0.00 H new ATOM 0 HA2 GLY B 8 7.896 9.168 -2.029 1.00 0.00 H new ATOM 0 HA3 GLY B 8 8.520 7.797 -2.927 1.00 0.00 H new ATOM 421 N SER B 9 5.349 7.752 -2.049 1.00 0.00 N ATOM 422 CA SER B 9 3.980 7.539 -2.598 1.00 0.00 C ATOM 423 C SER B 9 3.919 6.186 -3.307 1.00 0.00 C ATOM 424 O SER B 9 3.154 5.993 -4.231 1.00 0.00 O ATOM 425 CB SER B 9 3.651 8.653 -3.593 1.00 0.00 C ATOM 426 OG SER B 9 2.748 9.572 -2.990 1.00 0.00 O ATOM 0 H SER B 9 5.410 7.776 -1.031 1.00 0.00 H new ATOM 0 HA SER B 9 3.256 7.554 -1.784 1.00 0.00 H new ATOM 0 HB2 SER B 9 4.563 9.167 -3.895 1.00 0.00 H new ATOM 0 HB3 SER B 9 3.209 8.231 -4.496 1.00 0.00 H new ATOM 0 HG SER B 9 2.849 9.538 -2.016 1.00 0.00 H new ATOM 432 N GLU B 10 4.719 5.247 -2.880 1.00 0.00 N ATOM 433 CA GLU B 10 4.710 3.906 -3.525 1.00 0.00 C ATOM 434 C GLU B 10 3.871 2.940 -2.671 1.00 0.00 C ATOM 435 O GLU B 10 3.678 1.793 -3.021 1.00 0.00 O ATOM 436 CB GLU B 10 6.167 3.420 -3.678 1.00 0.00 C ATOM 437 CG GLU B 10 6.449 2.245 -2.745 1.00 0.00 C ATOM 438 CD GLU B 10 7.855 1.703 -3.007 1.00 0.00 C ATOM 439 OE1 GLU B 10 8.806 2.389 -2.670 1.00 0.00 O ATOM 440 OE2 GLU B 10 7.957 0.610 -3.539 1.00 0.00 O ATOM 0 H GLU B 10 5.380 5.353 -2.110 1.00 0.00 H new ATOM 0 HA GLU B 10 4.259 3.952 -4.516 1.00 0.00 H new ATOM 0 HB2 GLU B 10 6.349 3.122 -4.711 1.00 0.00 H new ATOM 0 HB3 GLU B 10 6.853 4.238 -3.457 1.00 0.00 H new ATOM 0 HG2 GLU B 10 6.360 2.564 -1.706 1.00 0.00 H new ATOM 0 HG3 GLU B 10 5.711 1.459 -2.902 1.00 0.00 H new ATOM 447 N LEU B 11 3.370 3.399 -1.556 1.00 0.00 N ATOM 448 CA LEU B 11 2.549 2.511 -0.685 1.00 0.00 C ATOM 449 C LEU B 11 1.228 2.182 -1.383 1.00 0.00 C ATOM 450 O LEU B 11 0.541 1.250 -1.017 1.00 0.00 O ATOM 451 CB LEU B 11 2.274 3.224 0.645 1.00 0.00 C ATOM 452 CG LEU B 11 1.492 2.314 1.601 1.00 0.00 C ATOM 453 CD1 LEU B 11 1.955 0.859 1.468 1.00 0.00 C ATOM 454 CD2 LEU B 11 1.734 2.793 3.031 1.00 0.00 C ATOM 0 H LEU B 11 3.494 4.351 -1.211 1.00 0.00 H new ATOM 0 HA LEU B 11 3.089 1.583 -0.495 1.00 0.00 H new ATOM 0 HB2 LEU B 11 3.217 3.519 1.106 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.709 4.138 0.462 1.00 0.00 H new ATOM 0 HG LEU B 11 0.431 2.361 1.354 1.00 0.00 H new ATOM 0 HD11 LEU B 11 1.387 0.232 2.155 1.00 0.00 H new ATOM 0 HD12 LEU B 11 1.792 0.517 0.446 1.00 0.00 H new ATOM 0 HD13 LEU B 11 3.016 0.791 1.708 1.00 0.00 H new ATOM 0 HD21 LEU B 11 1.185 2.157 3.726 1.00 0.00 H new ATOM 0 HD22 LEU B 11 2.799 2.742 3.256 1.00 0.00 H new ATOM 0 HD23 LEU B 11 1.391 3.822 3.133 1.00 0.00 H new ATOM 466 N VAL B 12 0.869 2.931 -2.390 1.00 0.00 N ATOM 467 CA VAL B 12 -0.404 2.644 -3.108 1.00 0.00 C ATOM 468 C VAL B 12 -0.334 1.222 -3.677 1.00 0.00 C ATOM 469 O VAL B 12 -1.288 0.471 -3.624 1.00 0.00 O ATOM 470 CB VAL B 12 -0.602 3.691 -4.225 1.00 0.00 C ATOM 471 CG1 VAL B 12 -0.425 3.070 -5.616 1.00 0.00 C ATOM 472 CG2 VAL B 12 -2.010 4.278 -4.116 1.00 0.00 C ATOM 0 H VAL B 12 1.400 3.726 -2.745 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.256 2.706 -2.432 1.00 0.00 H new ATOM 0 HB VAL B 12 0.151 4.469 -4.100 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -0.571 3.836 -6.378 1.00 0.00 H new ATOM 0 HG12 VAL B 12 0.580 2.657 -5.705 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -1.157 2.275 -5.755 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.157 5.019 -4.902 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.746 3.481 -4.226 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.132 4.753 -3.143 1.00 0.00 H new ATOM 482 N GLU B 13 0.795 0.850 -4.212 1.00 0.00 N ATOM 483 CA GLU B 13 0.942 -0.520 -4.776 1.00 0.00 C ATOM 484 C GLU B 13 0.718 -1.542 -3.662 1.00 0.00 C ATOM 485 O GLU B 13 0.019 -2.520 -3.831 1.00 0.00 O ATOM 486 CB GLU B 13 2.352 -0.689 -5.341 1.00 0.00 C ATOM 487 CG GLU B 13 2.492 -2.081 -5.957 1.00 0.00 C ATOM 488 CD GLU B 13 2.835 -1.952 -7.443 1.00 0.00 C ATOM 489 OE1 GLU B 13 3.375 -0.924 -7.819 1.00 0.00 O ATOM 490 OE2 GLU B 13 2.551 -2.882 -8.179 1.00 0.00 O ATOM 0 H GLU B 13 1.625 1.438 -4.283 1.00 0.00 H new ATOM 0 HA GLU B 13 0.212 -0.672 -5.571 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.547 0.075 -6.094 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.090 -0.554 -4.551 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.271 -2.642 -5.441 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.564 -2.639 -5.835 1.00 0.00 H new ATOM 497 N ALA B 14 1.304 -1.318 -2.519 1.00 0.00 N ATOM 498 CA ALA B 14 1.122 -2.272 -1.391 1.00 0.00 C ATOM 499 C ALA B 14 -0.369 -2.400 -1.086 1.00 0.00 C ATOM 500 O ALA B 14 -0.875 -3.477 -0.842 1.00 0.00 O ATOM 501 CB ALA B 14 1.848 -1.750 -0.150 1.00 0.00 C ATOM 0 H ALA B 14 1.901 -0.516 -2.318 1.00 0.00 H new ATOM 0 HA ALA B 14 1.532 -3.244 -1.665 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.712 -2.452 0.673 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.911 -1.647 -0.367 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.439 -0.779 0.129 1.00 0.00 H new ATOM 507 N LEU B 15 -1.076 -1.305 -1.101 1.00 0.00 N ATOM 508 CA LEU B 15 -2.535 -1.358 -0.815 1.00 0.00 C ATOM 509 C LEU B 15 -3.225 -2.222 -1.872 1.00 0.00 C ATOM 510 O LEU B 15 -4.197 -2.895 -1.596 1.00 0.00 O ATOM 511 CB LEU B 15 -3.115 0.058 -0.847 1.00 0.00 C ATOM 512 CG LEU B 15 -2.853 0.745 0.493 1.00 0.00 C ATOM 513 CD1 LEU B 15 -2.694 2.251 0.270 1.00 0.00 C ATOM 514 CD2 LEU B 15 -4.036 0.488 1.431 1.00 0.00 C ATOM 0 H LEU B 15 -0.706 -0.375 -1.299 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.699 -1.790 0.172 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.661 0.630 -1.656 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.186 0.020 -1.045 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.941 0.347 0.938 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.507 2.742 1.225 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.855 2.433 -0.402 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.606 2.652 -0.172 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -3.854 0.976 2.388 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -4.947 0.889 0.986 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -4.151 -0.585 1.587 1.00 0.00 H new ATOM 526 N GLU B 16 -2.727 -2.220 -3.079 1.00 0.00 N ATOM 527 CA GLU B 16 -3.360 -3.056 -4.136 1.00 0.00 C ATOM 528 C GLU B 16 -3.442 -4.499 -3.637 1.00 0.00 C ATOM 529 O GLU B 16 -4.340 -5.239 -3.984 1.00 0.00 O ATOM 530 CB GLU B 16 -2.523 -2.998 -5.415 1.00 0.00 C ATOM 531 CG GLU B 16 -2.763 -1.664 -6.124 1.00 0.00 C ATOM 532 CD GLU B 16 -3.426 -1.918 -7.480 1.00 0.00 C ATOM 533 OE1 GLU B 16 -2.849 -2.644 -8.273 1.00 0.00 O ATOM 534 OE2 GLU B 16 -4.499 -1.381 -7.703 1.00 0.00 O ATOM 0 H GLU B 16 -1.915 -1.679 -3.376 1.00 0.00 H new ATOM 0 HA GLU B 16 -4.360 -2.681 -4.354 1.00 0.00 H new ATOM 0 HB2 GLU B 16 -1.466 -3.109 -5.175 1.00 0.00 H new ATOM 0 HB3 GLU B 16 -2.789 -3.825 -6.074 1.00 0.00 H new ATOM 0 HG2 GLU B 16 -3.398 -1.024 -5.511 1.00 0.00 H new ATOM 0 HG3 GLU B 16 -1.818 -1.138 -6.262 1.00 0.00 H new ATOM 541 N LEU B 17 -2.511 -4.897 -2.812 1.00 0.00 N ATOM 542 CA LEU B 17 -2.534 -6.286 -2.272 1.00 0.00 C ATOM 543 C LEU B 17 -3.701 -6.415 -1.292 1.00 0.00 C ATOM 544 O LEU B 17 -4.374 -7.425 -1.243 1.00 0.00 O ATOM 545 CB LEU B 17 -1.219 -6.574 -1.543 1.00 0.00 C ATOM 546 CG LEU B 17 -1.162 -8.051 -1.147 1.00 0.00 C ATOM 547 CD1 LEU B 17 0.269 -8.569 -1.301 1.00 0.00 C ATOM 548 CD2 LEU B 17 -1.601 -8.204 0.313 1.00 0.00 C ATOM 0 H LEU B 17 -1.735 -4.319 -2.489 1.00 0.00 H new ATOM 0 HA LEU B 17 -2.654 -6.999 -3.088 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -0.374 -6.327 -2.186 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -1.139 -5.946 -0.656 1.00 0.00 H new ATOM 0 HG LEU B 17 -1.828 -8.624 -1.793 1.00 0.00 H new ATOM 0 HD11 LEU B 17 0.308 -9.621 -1.018 1.00 0.00 H new ATOM 0 HD12 LEU B 17 0.586 -8.460 -2.338 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.935 -7.996 -0.656 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -1.561 -9.256 0.597 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -0.934 -7.629 0.956 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -2.621 -7.836 0.427 1.00 0.00 H new ATOM 560 N VAL B 18 -3.946 -5.392 -0.517 1.00 0.00 N ATOM 561 CA VAL B 18 -5.072 -5.441 0.456 1.00 0.00 C ATOM 562 C VAL B 18 -6.293 -6.061 -0.228 1.00 0.00 C ATOM 563 O VAL B 18 -6.665 -7.184 0.045 1.00 0.00 O ATOM 564 CB VAL B 18 -5.388 -4.016 0.930 1.00 0.00 C ATOM 565 CG1 VAL B 18 -6.794 -3.961 1.533 1.00 0.00 C ATOM 566 CG2 VAL B 18 -4.364 -3.608 1.990 1.00 0.00 C ATOM 0 H VAL B 18 -3.412 -4.523 -0.517 1.00 0.00 H new ATOM 0 HA VAL B 18 -4.802 -6.048 1.320 1.00 0.00 H new ATOM 0 HB VAL B 18 -5.341 -3.334 0.081 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -7.008 -2.945 1.866 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -7.525 -4.257 0.780 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -6.852 -4.641 2.383 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -4.580 -2.596 2.334 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -4.419 -4.297 2.833 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -3.363 -3.639 1.560 1.00 0.00 H new ATOM 576 N CYS B 19 -6.910 -5.346 -1.127 1.00 0.00 N ATOM 577 CA CYS B 19 -8.089 -5.904 -1.838 1.00 0.00 C ATOM 578 C CYS B 19 -7.787 -5.936 -3.339 1.00 0.00 C ATOM 579 O CYS B 19 -8.266 -6.786 -4.061 1.00 0.00 O ATOM 580 CB CYS B 19 -9.316 -5.035 -1.561 1.00 0.00 C ATOM 581 SG CYS B 19 -10.545 -6.011 -0.654 1.00 0.00 S ATOM 0 H CYS B 19 -6.647 -4.399 -1.399 1.00 0.00 H new ATOM 0 HA CYS B 19 -8.295 -6.915 -1.487 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -9.031 -4.157 -0.981 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -9.740 -4.674 -2.498 1.00 0.00 H new ATOM 586 N GLY B 20 -6.970 -5.026 -3.804 1.00 0.00 N ATOM 587 CA GLY B 20 -6.594 -4.997 -5.249 1.00 0.00 C ATOM 588 C GLY B 20 -7.836 -5.050 -6.144 1.00 0.00 C ATOM 589 O GLY B 20 -8.332 -4.036 -6.592 1.00 0.00 O ATOM 0 H GLY B 20 -6.543 -4.294 -3.237 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -6.027 -4.091 -5.462 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -5.943 -5.841 -5.475 1.00 0.00 H new ATOM 593 N GLU B 21 -8.325 -6.226 -6.428 1.00 0.00 N ATOM 594 CA GLU B 21 -9.516 -6.347 -7.318 1.00 0.00 C ATOM 595 C GLU B 21 -10.694 -5.572 -6.726 1.00 0.00 C ATOM 596 O GLU B 21 -11.609 -5.189 -7.427 1.00 0.00 O ATOM 597 CB GLU B 21 -9.894 -7.821 -7.464 1.00 0.00 C ATOM 598 CG GLU B 21 -9.264 -8.383 -8.740 1.00 0.00 C ATOM 599 CD GLU B 21 -9.783 -7.605 -9.952 1.00 0.00 C ATOM 600 OE1 GLU B 21 -10.651 -6.768 -9.767 1.00 0.00 O ATOM 601 OE2 GLU B 21 -9.304 -7.860 -11.045 1.00 0.00 O ATOM 0 H GLU B 21 -7.951 -7.110 -6.082 1.00 0.00 H new ATOM 0 HA GLU B 21 -9.275 -5.932 -8.297 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -9.549 -8.384 -6.597 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -10.978 -7.928 -7.503 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -8.178 -8.309 -8.685 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -9.507 -9.441 -8.843 1.00 0.00 H new ATOM 608 N ARG B 22 -10.680 -5.328 -5.446 1.00 0.00 N ATOM 609 CA ARG B 22 -11.800 -4.566 -4.831 1.00 0.00 C ATOM 610 C ARG B 22 -11.363 -3.115 -4.640 1.00 0.00 C ATOM 611 O ARG B 22 -12.172 -2.209 -4.607 1.00 0.00 O ATOM 612 CB ARG B 22 -12.173 -5.177 -3.477 1.00 0.00 C ATOM 613 CG ARG B 22 -11.927 -6.681 -3.503 1.00 0.00 C ATOM 614 CD ARG B 22 -13.063 -7.338 -4.274 1.00 0.00 C ATOM 615 NE ARG B 22 -14.071 -7.856 -3.308 1.00 0.00 N ATOM 616 CZ ARG B 22 -15.248 -8.241 -3.726 1.00 0.00 C ATOM 617 NH1 ARG B 22 -15.543 -8.188 -4.997 1.00 0.00 N ATOM 618 NH2 ARG B 22 -16.128 -8.682 -2.870 1.00 0.00 N ATOM 0 H ARG B 22 -9.945 -5.622 -4.802 1.00 0.00 H new ATOM 0 HA ARG B 22 -12.672 -4.609 -5.484 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -11.582 -4.716 -2.685 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -13.220 -4.975 -3.253 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -10.970 -6.901 -3.976 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -11.879 -7.075 -2.488 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -13.525 -6.618 -4.950 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -12.679 -8.152 -4.889 1.00 0.00 H new ATOM 0 HE ARG B 22 -13.842 -7.911 -2.316 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -14.854 -7.845 -5.667 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -16.462 -8.489 -5.320 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -15.897 -8.726 -1.878 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -17.047 -8.983 -3.193 1.00 0.00 H new ATOM 632 N GLY B 23 -10.082 -2.887 -4.522 1.00 0.00 N ATOM 633 CA GLY B 23 -9.584 -1.495 -4.344 1.00 0.00 C ATOM 634 C GLY B 23 -9.491 -1.168 -2.856 1.00 0.00 C ATOM 635 O GLY B 23 -9.579 -2.035 -2.012 1.00 0.00 O ATOM 0 H GLY B 23 -9.359 -3.607 -4.541 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -8.606 -1.386 -4.812 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -10.254 -0.793 -4.839 1.00 0.00 H new ATOM 639 N PHE B 24 -9.315 0.082 -2.532 1.00 0.00 N ATOM 640 CA PHE B 24 -9.222 0.476 -1.099 1.00 0.00 C ATOM 641 C PHE B 24 -9.592 1.954 -0.958 1.00 0.00 C ATOM 642 O PHE B 24 -9.814 2.645 -1.932 1.00 0.00 O ATOM 643 CB PHE B 24 -7.795 0.262 -0.583 1.00 0.00 C ATOM 644 CG PHE B 24 -6.805 0.428 -1.714 1.00 0.00 C ATOM 645 CD1 PHE B 24 -6.628 -0.597 -2.652 1.00 0.00 C ATOM 646 CD2 PHE B 24 -6.063 1.609 -1.824 1.00 0.00 C ATOM 647 CE1 PHE B 24 -5.713 -0.438 -3.698 1.00 0.00 C ATOM 648 CE2 PHE B 24 -5.149 1.768 -2.870 1.00 0.00 C ATOM 649 CZ PHE B 24 -4.973 0.744 -3.808 1.00 0.00 C ATOM 0 H PHE B 24 -9.231 0.849 -3.199 1.00 0.00 H new ATOM 0 HA PHE B 24 -9.908 -0.138 -0.516 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -7.576 0.976 0.211 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -7.702 -0.734 -0.150 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -7.198 -1.510 -2.568 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.196 2.399 -1.100 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -5.578 -1.229 -4.421 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -4.579 2.681 -2.954 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.267 0.866 -4.616 1.00 0.00 H new ATOM 659 N PHE B 25 -9.649 2.443 0.248 1.00 0.00 N ATOM 660 CA PHE B 25 -9.991 3.879 0.455 1.00 0.00 C ATOM 661 C PHE B 25 -8.725 4.635 0.851 1.00 0.00 C ATOM 662 O PHE B 25 -8.644 5.213 1.917 1.00 0.00 O ATOM 663 CB PHE B 25 -11.029 4.005 1.573 1.00 0.00 C ATOM 664 CG PHE B 25 -12.173 3.057 1.311 1.00 0.00 C ATOM 665 CD1 PHE B 25 -13.054 3.302 0.251 1.00 0.00 C ATOM 666 CD2 PHE B 25 -12.352 1.934 2.125 1.00 0.00 C ATOM 667 CE1 PHE B 25 -14.115 2.423 0.006 1.00 0.00 C ATOM 668 CE2 PHE B 25 -13.413 1.054 1.881 1.00 0.00 C ATOM 669 CZ PHE B 25 -14.295 1.299 0.821 1.00 0.00 C ATOM 0 H PHE B 25 -9.474 1.911 1.101 1.00 0.00 H new ATOM 0 HA PHE B 25 -10.402 4.296 -0.464 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -10.570 3.780 2.536 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -11.397 5.029 1.627 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -12.915 4.169 -0.378 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -11.671 1.746 2.942 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -14.795 2.612 -0.812 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -13.551 0.187 2.510 1.00 0.00 H new ATOM 0 HZ PHE B 25 -15.114 0.621 0.632 1.00 0.00 H new ATOM 679 N TYR B 26 -7.730 4.625 0.003 1.00 0.00 N ATOM 680 CA TYR B 26 -6.460 5.333 0.330 1.00 0.00 C ATOM 681 C TYR B 26 -6.770 6.675 0.994 1.00 0.00 C ATOM 682 O TYR B 26 -7.457 7.512 0.443 1.00 0.00 O ATOM 683 CB TYR B 26 -5.654 5.562 -0.949 1.00 0.00 C ATOM 684 CG TYR B 26 -4.192 5.646 -0.597 1.00 0.00 C ATOM 685 CD1 TYR B 26 -3.730 6.682 0.222 1.00 0.00 C ATOM 686 CD2 TYR B 26 -3.297 4.686 -1.080 1.00 0.00 C ATOM 687 CE1 TYR B 26 -2.377 6.760 0.557 1.00 0.00 C ATOM 688 CE2 TYR B 26 -1.942 4.762 -0.747 1.00 0.00 C ATOM 689 CZ TYR B 26 -1.481 5.799 0.073 1.00 0.00 C ATOM 690 OH TYR B 26 -0.144 5.874 0.403 1.00 0.00 O ATOM 0 H TYR B 26 -7.743 4.156 -0.903 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.876 4.722 1.018 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.826 4.748 -1.653 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.977 6.481 -1.439 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.421 7.423 0.596 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -3.653 3.885 -1.711 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -2.022 7.561 1.189 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -1.251 4.021 -1.122 1.00 0.00 H new ATOM 0 HH TYR B 26 0.030 5.320 1.193 1.00 0.00 H new