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= -0.0154 X(o=-0.015,f=-0.34) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -0.0972 USER MOD Single : A 12 SER OG : rot 180:sc= 0.184 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= -0.05 K(o=-0.05,f=-0.73) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.0895 X(o=-0.089,f=-0.15) USER MOD Single : B 9 SER OG : rot 180:sc= -0.321 USER MOD Single : B 26 TYR OH : rot 180:sc= -0.571 USER MOD ----------------------------------------------------------------- ATOM 29 N GLY A 3 0.184 6.284 4.664 1.00 0.00 N ATOM 30 CA GLY A 3 1.182 6.859 3.722 1.00 0.00 C ATOM 31 C GLY A 3 2.369 5.907 3.639 1.00 0.00 C ATOM 32 O GLY A 3 2.230 4.718 3.835 1.00 0.00 O ATOM 0 HA2 GLY A 3 0.737 6.998 2.737 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.507 7.841 4.066 1.00 0.00 H new ATOM 36 N GLU A 4 3.538 6.407 3.367 1.00 0.00 N ATOM 37 CA GLU A 4 4.716 5.502 3.292 1.00 0.00 C ATOM 38 C GLU A 4 5.255 5.252 4.705 1.00 0.00 C ATOM 39 O GLU A 4 6.349 4.754 4.879 1.00 0.00 O ATOM 40 CB GLU A 4 5.804 6.140 2.429 1.00 0.00 C ATOM 41 CG GLU A 4 5.218 6.513 1.067 1.00 0.00 C ATOM 42 CD GLU A 4 5.210 8.036 0.916 1.00 0.00 C ATOM 43 OE1 GLU A 4 6.178 8.656 1.321 1.00 0.00 O ATOM 44 OE2 GLU A 4 4.234 8.554 0.397 1.00 0.00 O ATOM 0 H GLU A 4 3.730 7.394 3.195 1.00 0.00 H new ATOM 0 HA GLU A 4 4.418 4.554 2.844 1.00 0.00 H new ATOM 0 HB2 GLU A 4 6.201 7.028 2.922 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.636 5.447 2.302 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.807 6.061 0.269 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.205 6.122 0.976 1.00 0.00 H new ATOM 51 N GLN A 5 4.492 5.591 5.714 1.00 0.00 N ATOM 52 CA GLN A 5 4.955 5.367 7.111 1.00 0.00 C ATOM 53 C GLN A 5 5.605 3.990 7.209 1.00 0.00 C ATOM 54 O GLN A 5 6.651 3.831 7.805 1.00 0.00 O ATOM 55 CB GLN A 5 3.760 5.438 8.064 1.00 0.00 C ATOM 56 CG GLN A 5 4.021 6.503 9.131 1.00 0.00 C ATOM 57 CD GLN A 5 4.916 5.920 10.225 1.00 0.00 C ATOM 58 OE1 GLN A 5 4.636 4.864 10.758 1.00 0.00 O ATOM 59 NE2 GLN A 5 5.990 6.568 10.585 1.00 0.00 N ATOM 0 H GLN A 5 3.568 6.014 5.627 1.00 0.00 H new ATOM 0 HA GLN A 5 5.679 6.134 7.384 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.853 5.678 7.510 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.599 4.468 8.535 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.498 7.374 8.682 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.078 6.842 9.560 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.225 7.454 10.138 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.595 6.188 11.314 1.00 0.00 H new ATOM 68 N CYS A 6 4.999 2.995 6.621 1.00 0.00 N ATOM 69 CA CYS A 6 5.594 1.630 6.672 1.00 0.00 C ATOM 70 C CYS A 6 6.875 1.613 5.831 1.00 0.00 C ATOM 71 O CYS A 6 6.862 1.246 4.675 1.00 0.00 O ATOM 72 CB CYS A 6 4.595 0.617 6.104 1.00 0.00 C ATOM 73 SG CYS A 6 3.199 0.439 7.240 1.00 0.00 S ATOM 0 H CYS A 6 4.120 3.068 6.109 1.00 0.00 H new ATOM 0 HA CYS A 6 5.827 1.366 7.704 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.242 0.948 5.127 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.083 -0.347 5.957 1.00 0.00 H new ATOM 78 N CYS A 7 7.981 2.017 6.398 1.00 0.00 N ATOM 79 CA CYS A 7 9.255 2.029 5.621 1.00 0.00 C ATOM 80 C CYS A 7 10.341 1.268 6.386 1.00 0.00 C ATOM 81 O CYS A 7 11.380 0.943 5.845 1.00 0.00 O ATOM 82 CB CYS A 7 9.706 3.475 5.399 1.00 0.00 C ATOM 83 SG CYS A 7 10.973 3.521 4.107 1.00 0.00 S ATOM 0 H CYS A 7 8.057 2.338 7.363 1.00 0.00 H new ATOM 0 HA CYS A 7 9.090 1.546 4.658 1.00 0.00 H new ATOM 0 HB2 CYS A 7 8.855 4.092 5.111 1.00 0.00 H new ATOM 0 HB3 CYS A 7 10.102 3.890 6.326 1.00 0.00 H new ATOM 88 N THR A 8 10.114 0.977 7.639 1.00 0.00 N ATOM 89 CA THR A 8 11.137 0.233 8.426 1.00 0.00 C ATOM 90 C THR A 8 11.003 -1.264 8.141 1.00 0.00 C ATOM 91 O THR A 8 11.659 -2.085 8.751 1.00 0.00 O ATOM 92 CB THR A 8 10.917 0.486 9.919 1.00 0.00 C ATOM 93 OG1 THR A 8 9.708 -0.137 10.330 1.00 0.00 O ATOM 94 CG2 THR A 8 10.832 1.991 10.177 1.00 0.00 C ATOM 0 H THR A 8 9.266 1.222 8.150 1.00 0.00 H new ATOM 0 HA THR A 8 12.133 0.573 8.143 1.00 0.00 H new ATOM 0 HB THR A 8 11.751 0.070 10.485 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.566 0.023 11.286 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.675 2.170 11.241 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.761 2.467 9.862 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.999 2.411 9.612 1.00 0.00 H new ATOM 102 N SER A 9 10.153 -1.624 7.218 1.00 0.00 N ATOM 103 CA SER A 9 9.968 -3.064 6.892 1.00 0.00 C ATOM 104 C SER A 9 8.950 -3.188 5.751 1.00 0.00 C ATOM 105 O SER A 9 9.018 -2.472 4.773 1.00 0.00 O ATOM 106 CB SER A 9 9.468 -3.803 8.135 1.00 0.00 C ATOM 107 OG SER A 9 8.201 -3.280 8.519 1.00 0.00 O ATOM 0 H SER A 9 9.578 -0.980 6.675 1.00 0.00 H new ATOM 0 HA SER A 9 10.914 -3.505 6.578 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.386 -4.870 7.928 1.00 0.00 H new ATOM 0 HB3 SER A 9 10.182 -3.690 8.950 1.00 0.00 H new ATOM 0 HG SER A 9 7.879 -3.754 9.314 1.00 0.00 H new ATOM 113 N ILE A 10 8.002 -4.082 5.862 1.00 0.00 N ATOM 114 CA ILE A 10 6.993 -4.225 4.776 1.00 0.00 C ATOM 115 C ILE A 10 5.584 -4.092 5.359 1.00 0.00 C ATOM 116 O ILE A 10 4.604 -4.084 4.642 1.00 0.00 O ATOM 117 CB ILE A 10 7.146 -5.596 4.114 1.00 0.00 C ATOM 118 CG1 ILE A 10 8.632 -5.890 3.892 1.00 0.00 C ATOM 119 CG2 ILE A 10 6.420 -5.596 2.767 1.00 0.00 C ATOM 120 CD1 ILE A 10 8.784 -7.180 3.083 1.00 0.00 C ATOM 0 H ILE A 10 7.885 -4.715 6.653 1.00 0.00 H new ATOM 0 HA ILE A 10 7.150 -3.443 4.033 1.00 0.00 H new ATOM 0 HB ILE A 10 6.715 -6.362 4.759 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.103 -5.060 3.364 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.141 -5.988 4.851 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.529 -6.572 2.295 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.362 -5.385 2.924 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.851 -4.831 2.121 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.842 -7.388 2.926 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.329 -8.007 3.628 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.290 -7.065 2.118 1.00 0.00 H new ATOM 132 N CYS A 11 5.479 -3.978 6.657 1.00 0.00 N ATOM 133 CA CYS A 11 4.145 -3.839 7.301 1.00 0.00 C ATOM 134 C CYS A 11 3.265 -5.040 6.941 1.00 0.00 C ATOM 135 O CYS A 11 3.098 -5.384 5.788 1.00 0.00 O ATOM 136 CB CYS A 11 3.487 -2.548 6.824 1.00 0.00 C ATOM 137 SG CYS A 11 3.528 -1.328 8.163 1.00 0.00 S ATOM 0 H CYS A 11 6.269 -3.976 7.302 1.00 0.00 H new ATOM 0 HA CYS A 11 4.266 -3.805 8.384 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.009 -2.162 5.948 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.457 -2.740 6.523 1.00 0.00 H new ATOM 142 N SER A 12 2.704 -5.686 7.925 1.00 0.00 N ATOM 143 CA SER A 12 1.841 -6.867 7.646 1.00 0.00 C ATOM 144 C SER A 12 0.748 -6.485 6.647 1.00 0.00 C ATOM 145 O SER A 12 -0.070 -5.625 6.906 1.00 0.00 O ATOM 146 CB SER A 12 1.191 -7.343 8.946 1.00 0.00 C ATOM 147 OG SER A 12 1.901 -6.804 10.054 1.00 0.00 O ATOM 0 H SER A 12 2.806 -5.447 8.911 1.00 0.00 H new ATOM 0 HA SER A 12 2.453 -7.666 7.227 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.148 -7.028 8.980 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.197 -8.432 8.991 1.00 0.00 H new ATOM 0 HG SER A 12 1.485 -7.107 10.888 1.00 0.00 H new ATOM 153 N LEU A 13 0.720 -7.124 5.510 1.00 0.00 N ATOM 154 CA LEU A 13 -0.328 -6.800 4.504 1.00 0.00 C ATOM 155 C LEU A 13 -1.701 -7.047 5.124 1.00 0.00 C ATOM 156 O LEU A 13 -2.632 -6.294 4.921 1.00 0.00 O ATOM 157 CB LEU A 13 -0.157 -7.697 3.280 1.00 0.00 C ATOM 158 CG LEU A 13 0.795 -7.029 2.289 1.00 0.00 C ATOM 159 CD1 LEU A 13 0.103 -5.824 1.651 1.00 0.00 C ATOM 160 CD2 LEU A 13 2.051 -6.564 3.027 1.00 0.00 C ATOM 0 H LEU A 13 1.376 -7.855 5.235 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.238 -5.757 4.201 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.236 -8.669 3.580 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.123 -7.876 2.809 1.00 0.00 H new ATOM 0 HG LEU A 13 1.072 -7.742 1.512 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.782 -5.347 0.944 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.794 -6.155 1.127 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.173 -5.110 2.427 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.732 -6.087 2.322 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.774 -5.850 3.803 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.544 -7.423 3.483 1.00 0.00 H new ATOM 172 N TYR A 14 -1.829 -8.098 5.886 1.00 0.00 N ATOM 173 CA TYR A 14 -3.137 -8.396 6.531 1.00 0.00 C ATOM 174 C TYR A 14 -3.565 -7.184 7.359 1.00 0.00 C ATOM 175 O TYR A 14 -4.731 -6.859 7.447 1.00 0.00 O ATOM 176 CB TYR A 14 -2.991 -9.615 7.443 1.00 0.00 C ATOM 177 CG TYR A 14 -4.316 -9.911 8.100 1.00 0.00 C ATOM 178 CD1 TYR A 14 -5.250 -10.730 7.455 1.00 0.00 C ATOM 179 CD2 TYR A 14 -4.612 -9.366 9.354 1.00 0.00 C ATOM 180 CE1 TYR A 14 -6.478 -11.003 8.063 1.00 0.00 C ATOM 181 CE2 TYR A 14 -5.840 -9.639 9.963 1.00 0.00 C ATOM 182 CZ TYR A 14 -6.774 -10.457 9.319 1.00 0.00 C ATOM 183 OH TYR A 14 -7.987 -10.726 9.919 1.00 0.00 O ATOM 0 H TYR A 14 -1.083 -8.763 6.090 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.887 -8.608 5.769 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.658 -10.477 6.865 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.231 -9.427 8.201 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -5.021 -11.151 6.487 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -3.891 -8.734 9.852 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -7.199 -11.635 7.565 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -6.068 -9.218 10.931 1.00 0.00 H new ATOM 0 HH TYR A 14 -8.031 -10.271 10.786 1.00 0.00 H new ATOM 193 N GLN A 15 -2.626 -6.511 7.966 1.00 0.00 N ATOM 194 CA GLN A 15 -2.963 -5.320 8.780 1.00 0.00 C ATOM 195 C GLN A 15 -3.570 -4.241 7.882 1.00 0.00 C ATOM 196 O GLN A 15 -4.423 -3.479 8.292 1.00 0.00 O ATOM 197 CB GLN A 15 -1.677 -4.797 9.412 1.00 0.00 C ATOM 198 CG GLN A 15 -1.607 -5.258 10.865 1.00 0.00 C ATOM 199 CD GLN A 15 -1.214 -4.079 11.758 1.00 0.00 C ATOM 200 OE1 GLN A 15 -2.007 -3.614 12.553 1.00 0.00 O ATOM 201 NE2 GLN A 15 -0.017 -3.571 11.656 1.00 0.00 N ATOM 0 H GLN A 15 -1.633 -6.741 7.930 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.685 -5.582 9.554 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.811 -5.163 8.860 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.650 -3.708 9.362 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.572 -5.658 11.177 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.880 -6.063 10.967 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.648 -3.962 10.988 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.254 -2.783 12.244 1.00 0.00 H new ATOM 210 N LEU A 16 -3.127 -4.170 6.658 1.00 0.00 N ATOM 211 CA LEU A 16 -3.662 -3.142 5.722 1.00 0.00 C ATOM 212 C LEU A 16 -5.003 -3.605 5.145 1.00 0.00 C ATOM 213 O LEU A 16 -5.683 -2.864 4.465 1.00 0.00 O ATOM 214 CB LEU A 16 -2.665 -2.946 4.576 1.00 0.00 C ATOM 215 CG LEU A 16 -1.705 -1.799 4.902 1.00 0.00 C ATOM 216 CD1 LEU A 16 -1.250 -1.898 6.362 1.00 0.00 C ATOM 217 CD2 LEU A 16 -0.483 -1.893 3.986 1.00 0.00 C ATOM 0 H LEU A 16 -2.414 -4.783 6.264 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.808 -2.205 6.260 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.103 -3.865 4.412 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.200 -2.730 3.651 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.214 -0.848 4.749 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.567 -1.079 6.587 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.118 -1.837 7.019 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.741 -2.849 6.521 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.205 -1.079 4.213 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.019 -2.847 4.146 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.801 -1.820 2.946 1.00 0.00 H new ATOM 229 N GLU A 17 -5.382 -4.829 5.394 1.00 0.00 N ATOM 230 CA GLU A 17 -6.672 -5.342 4.841 1.00 0.00 C ATOM 231 C GLU A 17 -7.848 -4.525 5.379 1.00 0.00 C ATOM 232 O GLU A 17 -8.876 -4.408 4.741 1.00 0.00 O ATOM 233 CB GLU A 17 -6.850 -6.804 5.239 1.00 0.00 C ATOM 234 CG GLU A 17 -6.185 -7.698 4.194 1.00 0.00 C ATOM 235 CD GLU A 17 -7.010 -8.973 4.017 1.00 0.00 C ATOM 236 OE1 GLU A 17 -7.574 -9.432 4.996 1.00 0.00 O ATOM 237 OE2 GLU A 17 -7.066 -9.470 2.904 1.00 0.00 O ATOM 0 H GLU A 17 -4.855 -5.497 5.956 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.647 -5.253 3.755 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.409 -6.982 6.220 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.910 -7.045 5.318 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.105 -7.169 3.244 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.171 -7.948 4.506 1.00 0.00 H new ATOM 244 N ASN A 18 -7.716 -3.970 6.548 1.00 0.00 N ATOM 245 CA ASN A 18 -8.836 -3.173 7.122 1.00 0.00 C ATOM 246 C ASN A 18 -9.074 -1.923 6.271 1.00 0.00 C ATOM 247 O ASN A 18 -10.138 -1.336 6.298 1.00 0.00 O ATOM 248 CB ASN A 18 -8.481 -2.758 8.547 1.00 0.00 C ATOM 249 CG ASN A 18 -9.763 -2.486 9.338 1.00 0.00 C ATOM 250 OD1 ASN A 18 -10.697 -3.262 9.288 1.00 0.00 O ATOM 251 ND2 ASN A 18 -9.847 -1.412 10.072 1.00 0.00 N ATOM 0 H ASN A 18 -6.882 -4.032 7.132 1.00 0.00 H new ATOM 0 HA ASN A 18 -9.742 -3.778 7.130 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -7.903 -3.544 9.032 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -7.855 -1.866 8.531 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -10.696 -1.223 10.604 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -9.063 -0.761 10.114 1.00 0.00 H new ATOM 258 N TYR A 19 -8.089 -1.504 5.527 1.00 0.00 N ATOM 259 CA TYR A 19 -8.252 -0.283 4.687 1.00 0.00 C ATOM 260 C TYR A 19 -9.021 -0.612 3.399 1.00 0.00 C ATOM 261 O TYR A 19 -9.489 0.272 2.710 1.00 0.00 O ATOM 262 CB TYR A 19 -6.871 0.272 4.328 1.00 0.00 C ATOM 263 CG TYR A 19 -6.155 0.701 5.588 1.00 0.00 C ATOM 264 CD1 TYR A 19 -6.663 1.751 6.362 1.00 0.00 C ATOM 265 CD2 TYR A 19 -4.980 0.049 5.982 1.00 0.00 C ATOM 266 CE1 TYR A 19 -5.998 2.148 7.527 1.00 0.00 C ATOM 267 CE2 TYR A 19 -4.316 0.445 7.147 1.00 0.00 C ATOM 268 CZ TYR A 19 -4.825 1.495 7.921 1.00 0.00 C ATOM 269 OH TYR A 19 -4.169 1.887 9.070 1.00 0.00 O ATOM 0 H TYR A 19 -7.176 -1.955 5.464 1.00 0.00 H new ATOM 0 HA TYR A 19 -8.817 0.459 5.251 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -6.287 -0.486 3.806 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -6.973 1.119 3.649 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -7.569 2.255 6.060 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.586 -0.761 5.385 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.390 2.959 8.123 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.410 -0.059 7.450 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.373 1.330 9.199 1.00 0.00 H new ATOM 279 N CYS A 20 -9.160 -1.868 3.064 1.00 0.00 N ATOM 280 CA CYS A 20 -9.904 -2.222 1.816 1.00 0.00 C ATOM 281 C CYS A 20 -11.194 -1.400 1.753 1.00 0.00 C ATOM 282 O CYS A 20 -11.630 -0.825 2.730 1.00 0.00 O ATOM 283 CB CYS A 20 -10.201 -3.739 1.808 1.00 0.00 C ATOM 284 SG CYS A 20 -11.780 -4.119 0.989 1.00 0.00 S ATOM 0 H CYS A 20 -8.795 -2.659 3.594 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.304 -1.990 0.936 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.393 -4.264 1.299 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.226 -4.109 2.833 1.00 0.00 H new ATOM 289 N ASN A 21 -11.804 -1.349 0.603 1.00 0.00 N ATOM 290 CA ASN A 21 -13.068 -0.572 0.455 1.00 0.00 C ATOM 291 C ASN A 21 -14.171 -1.235 1.283 1.00 0.00 C ATOM 292 O ASN A 21 -14.305 -0.886 2.444 1.00 0.00 O ATOM 293 CB ASN A 21 -13.482 -0.546 -1.018 1.00 0.00 C ATOM 294 CG ASN A 21 -13.914 0.868 -1.406 1.00 0.00 C ATOM 295 OD1 ASN A 21 -14.821 1.424 -0.819 1.00 0.00 O ATOM 296 ND2 ASN A 21 -13.297 1.476 -2.381 1.00 0.00 N ATOM 0 H ASN A 21 -11.481 -1.814 -0.246 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.912 0.448 0.806 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -12.651 -0.868 -1.645 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -14.300 -1.246 -1.189 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -13.576 2.419 -2.651 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -12.536 1.008 -2.873 1.00 0.00 H new ATOM 368 N HIS B 5 9.950 -2.766 0.104 1.00 0.00 N ATOM 369 CA HIS B 5 9.589 -1.807 1.185 1.00 0.00 C ATOM 370 C HIS B 5 8.418 -0.931 0.734 1.00 0.00 C ATOM 371 O HIS B 5 7.777 -1.196 -0.263 1.00 0.00 O ATOM 372 CB HIS B 5 10.794 -0.922 1.502 1.00 0.00 C ATOM 373 CG HIS B 5 11.569 -1.523 2.642 1.00 0.00 C ATOM 374 ND1 HIS B 5 12.270 -0.747 3.551 1.00 0.00 N ATOM 375 CD2 HIS B 5 11.760 -2.825 3.035 1.00 0.00 C ATOM 376 CE1 HIS B 5 12.844 -1.580 4.439 1.00 0.00 C ATOM 377 NE2 HIS B 5 12.565 -2.858 4.169 1.00 0.00 N ATOM 0 HA HIS B 5 9.298 -2.363 2.076 1.00 0.00 H new ATOM 0 HB2 HIS B 5 11.432 -0.829 0.623 1.00 0.00 H new ATOM 0 HB3 HIS B 5 10.462 0.083 1.763 1.00 0.00 H new ATOM 0 HD2 HIS B 5 11.348 -3.691 2.539 1.00 0.00 H new ATOM 0 HE1 HIS B 5 13.455 -1.255 5.268 1.00 0.00 H new ATOM 0 HE2 HIS B 5 12.876 -3.682 4.684 1.00 0.00 H new ATOM 385 N LEU B 6 8.133 0.108 1.470 1.00 0.00 N ATOM 386 CA LEU B 6 7.002 1.004 1.100 1.00 0.00 C ATOM 387 C LEU B 6 7.392 2.454 1.397 1.00 0.00 C ATOM 388 O LEU B 6 6.842 3.091 2.273 1.00 0.00 O ATOM 389 CB LEU B 6 5.765 0.615 1.917 1.00 0.00 C ATOM 390 CG LEU B 6 5.738 -0.905 2.103 1.00 0.00 C ATOM 391 CD1 LEU B 6 6.716 -1.305 3.209 1.00 0.00 C ATOM 392 CD2 LEU B 6 4.326 -1.348 2.491 1.00 0.00 C ATOM 0 H LEU B 6 8.637 0.376 2.315 1.00 0.00 H new ATOM 0 HA LEU B 6 6.777 0.904 0.038 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.785 1.111 2.887 1.00 0.00 H new ATOM 0 HB3 LEU B 6 4.860 0.947 1.408 1.00 0.00 H new ATOM 0 HG LEU B 6 6.028 -1.387 1.169 1.00 0.00 H new ATOM 0 HD11 LEU B 6 6.695 -2.387 3.339 1.00 0.00 H new ATOM 0 HD12 LEU B 6 7.723 -0.992 2.935 1.00 0.00 H new ATOM 0 HD13 LEU B 6 6.427 -0.821 4.142 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.308 -2.430 2.623 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.036 -0.863 3.423 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.627 -1.067 1.703 1.00 0.00 H new ATOM 404 N CYS B 7 8.348 2.974 0.673 1.00 0.00 N ATOM 405 CA CYS B 7 8.787 4.377 0.909 1.00 0.00 C ATOM 406 C CYS B 7 8.588 5.201 -0.367 1.00 0.00 C ATOM 407 O CYS B 7 8.954 4.785 -1.449 1.00 0.00 O ATOM 408 CB CYS B 7 10.267 4.382 1.296 1.00 0.00 C ATOM 409 SG CYS B 7 10.455 5.096 2.950 1.00 0.00 S ATOM 0 H CYS B 7 8.843 2.485 -0.073 1.00 0.00 H new ATOM 0 HA CYS B 7 8.196 4.814 1.714 1.00 0.00 H new ATOM 0 HB2 CYS B 7 10.662 3.366 1.280 1.00 0.00 H new ATOM 0 HB3 CYS B 7 10.842 4.959 0.571 1.00 0.00 H new ATOM 414 N GLY B 8 8.012 6.365 -0.250 1.00 0.00 N ATOM 415 CA GLY B 8 7.791 7.214 -1.457 1.00 0.00 C ATOM 416 C GLY B 8 6.352 7.045 -1.948 1.00 0.00 C ATOM 417 O GLY B 8 5.478 7.825 -1.626 1.00 0.00 O ATOM 0 H GLY B 8 7.684 6.766 0.629 1.00 0.00 H new ATOM 0 HA2 GLY B 8 7.984 8.260 -1.218 1.00 0.00 H new ATOM 0 HA3 GLY B 8 8.490 6.933 -2.245 1.00 0.00 H new ATOM 421 N SER B 9 6.099 6.030 -2.727 1.00 0.00 N ATOM 422 CA SER B 9 4.717 5.809 -3.238 1.00 0.00 C ATOM 423 C SER B 9 4.546 4.336 -3.608 1.00 0.00 C ATOM 424 O SER B 9 3.679 3.973 -4.376 1.00 0.00 O ATOM 425 CB SER B 9 4.485 6.678 -4.474 1.00 0.00 C ATOM 426 OG SER B 9 5.553 7.607 -4.603 1.00 0.00 O ATOM 0 H SER B 9 6.790 5.344 -3.032 1.00 0.00 H new ATOM 0 HA SER B 9 3.994 6.078 -2.468 1.00 0.00 H new ATOM 0 HB2 SER B 9 4.422 6.053 -5.365 1.00 0.00 H new ATOM 0 HB3 SER B 9 3.536 7.207 -4.388 1.00 0.00 H new ATOM 0 HG SER B 9 5.408 8.165 -5.396 1.00 0.00 H new ATOM 432 N GLU B 10 5.374 3.483 -3.066 1.00 0.00 N ATOM 433 CA GLU B 10 5.267 2.032 -3.386 1.00 0.00 C ATOM 434 C GLU B 10 4.317 1.353 -2.396 1.00 0.00 C ATOM 435 O GLU B 10 4.072 0.167 -2.476 1.00 0.00 O ATOM 436 CB GLU B 10 6.652 1.388 -3.287 1.00 0.00 C ATOM 437 CG GLU B 10 7.387 1.555 -4.618 1.00 0.00 C ATOM 438 CD GLU B 10 6.734 0.666 -5.679 1.00 0.00 C ATOM 439 OE1 GLU B 10 5.671 0.134 -5.404 1.00 0.00 O ATOM 440 OE2 GLU B 10 7.308 0.531 -6.746 1.00 0.00 O ATOM 0 H GLU B 10 6.120 3.730 -2.415 1.00 0.00 H new ATOM 0 HA GLU B 10 4.878 1.912 -4.397 1.00 0.00 H new ATOM 0 HB2 GLU B 10 7.224 1.851 -2.483 1.00 0.00 H new ATOM 0 HB3 GLU B 10 6.557 0.330 -3.042 1.00 0.00 H new ATOM 0 HG2 GLU B 10 7.356 2.598 -4.934 1.00 0.00 H new ATOM 0 HG3 GLU B 10 8.437 1.288 -4.501 1.00 0.00 H new ATOM 447 N LEU B 11 3.780 2.092 -1.460 1.00 0.00 N ATOM 448 CA LEU B 11 2.852 1.473 -0.471 1.00 0.00 C ATOM 449 C LEU B 11 1.552 1.066 -1.161 1.00 0.00 C ATOM 450 O LEU B 11 0.927 0.093 -0.794 1.00 0.00 O ATOM 451 CB LEU B 11 2.525 2.474 0.638 1.00 0.00 C ATOM 452 CG LEU B 11 1.434 1.884 1.534 1.00 0.00 C ATOM 453 CD1 LEU B 11 2.000 0.699 2.314 1.00 0.00 C ATOM 454 CD2 LEU B 11 0.940 2.950 2.513 1.00 0.00 C ATOM 0 H LEU B 11 3.943 3.092 -1.339 1.00 0.00 H new ATOM 0 HA LEU B 11 3.336 0.595 -0.044 1.00 0.00 H new ATOM 0 HB2 LEU B 11 3.418 2.691 1.225 1.00 0.00 H new ATOM 0 HB3 LEU B 11 2.189 3.417 0.207 1.00 0.00 H new ATOM 0 HG LEU B 11 0.602 1.548 0.915 1.00 0.00 H new ATOM 0 HD11 LEU B 11 1.223 0.279 2.952 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.348 -0.063 1.616 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.834 1.034 2.931 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.163 2.527 3.150 1.00 0.00 H new ATOM 0 HD22 LEU B 11 1.771 3.289 3.131 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.533 3.794 1.957 1.00 0.00 H new ATOM 466 N VAL B 12 1.133 1.798 -2.155 1.00 0.00 N ATOM 467 CA VAL B 12 -0.128 1.438 -2.851 1.00 0.00 C ATOM 468 C VAL B 12 -0.067 -0.046 -3.212 1.00 0.00 C ATOM 469 O VAL B 12 -1.063 -0.744 -3.218 1.00 0.00 O ATOM 470 CB VAL B 12 -0.276 2.325 -4.102 1.00 0.00 C ATOM 471 CG1 VAL B 12 -0.131 1.509 -5.390 1.00 0.00 C ATOM 472 CG2 VAL B 12 -1.653 2.995 -4.085 1.00 0.00 C ATOM 0 H VAL B 12 1.609 2.626 -2.513 1.00 0.00 H new ATOM 0 HA VAL B 12 -0.998 1.605 -2.216 1.00 0.00 H new ATOM 0 HB VAL B 12 0.515 3.074 -4.082 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -0.241 2.167 -6.252 1.00 0.00 H new ATOM 0 HG12 VAL B 12 0.853 1.040 -5.415 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -0.901 0.738 -5.421 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -1.763 3.624 -4.968 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.430 2.230 -4.085 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.748 3.608 -3.189 1.00 0.00 H new ATOM 482 N GLU B 13 1.106 -0.529 -3.503 1.00 0.00 N ATOM 483 CA GLU B 13 1.259 -1.968 -3.856 1.00 0.00 C ATOM 484 C GLU B 13 0.856 -2.822 -2.654 1.00 0.00 C ATOM 485 O GLU B 13 0.129 -3.785 -2.779 1.00 0.00 O ATOM 486 CB GLU B 13 2.716 -2.256 -4.218 1.00 0.00 C ATOM 487 CG GLU B 13 2.807 -3.604 -4.935 1.00 0.00 C ATOM 488 CD GLU B 13 2.896 -3.375 -6.445 1.00 0.00 C ATOM 489 OE1 GLU B 13 2.739 -2.240 -6.862 1.00 0.00 O ATOM 490 OE2 GLU B 13 3.121 -4.340 -7.158 1.00 0.00 O ATOM 0 H GLU B 13 1.970 0.012 -3.512 1.00 0.00 H new ATOM 0 HA GLU B 13 0.623 -2.205 -4.709 1.00 0.00 H new ATOM 0 HB2 GLU B 13 3.106 -1.465 -4.858 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.330 -2.269 -3.317 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.682 -4.154 -4.588 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.934 -4.213 -4.700 1.00 0.00 H new ATOM 497 N ALA B 14 1.313 -2.470 -1.486 1.00 0.00 N ATOM 498 CA ALA B 14 0.939 -3.260 -0.282 1.00 0.00 C ATOM 499 C ALA B 14 -0.580 -3.210 -0.126 1.00 0.00 C ATOM 500 O ALA B 14 -1.237 -4.219 0.045 1.00 0.00 O ATOM 501 CB ALA B 14 1.602 -2.652 0.957 1.00 0.00 C ATOM 0 H ALA B 14 1.926 -1.673 -1.313 1.00 0.00 H new ATOM 0 HA ALA B 14 1.272 -4.292 -0.392 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.327 -3.232 1.838 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.685 -2.668 0.835 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.266 -1.622 1.081 1.00 0.00 H new ATOM 507 N LEU B 15 -1.140 -2.035 -0.192 1.00 0.00 N ATOM 508 CA LEU B 15 -2.612 -1.891 -0.057 1.00 0.00 C ATOM 509 C LEU B 15 -3.321 -2.625 -1.200 1.00 0.00 C ATOM 510 O LEU B 15 -4.491 -2.938 -1.111 1.00 0.00 O ATOM 511 CB LEU B 15 -2.971 -0.405 -0.085 1.00 0.00 C ATOM 512 CG LEU B 15 -2.875 0.148 1.332 1.00 0.00 C ATOM 513 CD1 LEU B 15 -2.549 1.640 1.275 1.00 0.00 C ATOM 514 CD2 LEU B 15 -4.213 -0.058 2.050 1.00 0.00 C ATOM 0 H LEU B 15 -0.634 -1.161 -0.335 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.936 -2.328 0.887 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.295 0.135 -0.748 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -3.979 -0.267 -0.477 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.087 -0.374 1.875 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.480 2.036 2.288 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.598 1.785 0.763 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.336 2.164 0.733 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -4.146 0.337 3.064 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -5.001 0.465 1.508 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -4.445 -1.122 2.090 1.00 0.00 H new ATOM 526 N GLU B 16 -2.630 -2.915 -2.272 1.00 0.00 N ATOM 527 CA GLU B 16 -3.293 -3.640 -3.395 1.00 0.00 C ATOM 528 C GLU B 16 -3.684 -5.036 -2.914 1.00 0.00 C ATOM 529 O GLU B 16 -4.718 -5.563 -3.275 1.00 0.00 O ATOM 530 CB GLU B 16 -2.339 -3.756 -4.584 1.00 0.00 C ATOM 531 CG GLU B 16 -2.325 -2.437 -5.359 1.00 0.00 C ATOM 532 CD GLU B 16 -2.807 -2.684 -6.790 1.00 0.00 C ATOM 533 OE1 GLU B 16 -2.183 -3.477 -7.475 1.00 0.00 O ATOM 534 OE2 GLU B 16 -3.792 -2.076 -7.176 1.00 0.00 O ATOM 0 H GLU B 16 -1.647 -2.684 -2.417 1.00 0.00 H new ATOM 0 HA GLU B 16 -4.179 -3.090 -3.711 1.00 0.00 H new ATOM 0 HB2 GLU B 16 -1.334 -3.996 -4.236 1.00 0.00 H new ATOM 0 HB3 GLU B 16 -2.653 -4.570 -5.237 1.00 0.00 H new ATOM 0 HG2 GLU B 16 -2.968 -1.707 -4.868 1.00 0.00 H new ATOM 0 HG3 GLU B 16 -1.318 -2.019 -5.369 1.00 0.00 H new ATOM 541 N LEU B 17 -2.867 -5.632 -2.090 1.00 0.00 N ATOM 542 CA LEU B 17 -3.189 -6.989 -1.568 1.00 0.00 C ATOM 543 C LEU B 17 -4.402 -6.890 -0.643 1.00 0.00 C ATOM 544 O LEU B 17 -5.145 -7.835 -0.469 1.00 0.00 O ATOM 545 CB LEU B 17 -1.991 -7.524 -0.781 1.00 0.00 C ATOM 546 CG LEU B 17 -2.365 -8.849 -0.118 1.00 0.00 C ATOM 547 CD1 LEU B 17 -2.422 -9.951 -1.177 1.00 0.00 C ATOM 548 CD2 LEU B 17 -1.309 -9.206 0.929 1.00 0.00 C ATOM 0 H LEU B 17 -1.988 -5.236 -1.755 1.00 0.00 H new ATOM 0 HA LEU B 17 -3.410 -7.663 -2.396 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -1.140 -7.666 -1.447 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -1.687 -6.800 -0.025 1.00 0.00 H new ATOM 0 HG LEU B 17 -3.339 -8.755 0.361 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -2.689 -10.896 -0.704 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -3.171 -9.696 -1.927 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -1.447 -10.047 -1.655 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -1.573 -10.151 1.404 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -0.336 -9.301 0.447 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -1.265 -8.421 1.683 1.00 0.00 H new ATOM 560 N VAL B 18 -4.607 -5.744 -0.050 1.00 0.00 N ATOM 561 CA VAL B 18 -5.771 -5.573 0.864 1.00 0.00 C ATOM 562 C VAL B 18 -7.045 -6.022 0.148 1.00 0.00 C ATOM 563 O VAL B 18 -7.587 -7.073 0.428 1.00 0.00 O ATOM 564 CB VAL B 18 -5.892 -4.100 1.259 1.00 0.00 C ATOM 565 CG1 VAL B 18 -7.211 -3.871 1.997 1.00 0.00 C ATOM 566 CG2 VAL B 18 -4.724 -3.727 2.172 1.00 0.00 C ATOM 0 H VAL B 18 -4.017 -4.919 -0.160 1.00 0.00 H new ATOM 0 HA VAL B 18 -5.628 -6.176 1.760 1.00 0.00 H new ATOM 0 HB VAL B 18 -5.871 -3.480 0.363 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -7.294 -2.821 2.277 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -8.043 -4.140 1.347 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -7.238 -4.489 2.895 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -4.805 -2.678 2.457 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -4.749 -4.349 3.067 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -3.784 -3.888 1.644 1.00 0.00 H new ATOM 576 N CYS B 19 -7.522 -5.243 -0.781 1.00 0.00 N ATOM 577 CA CYS B 19 -8.750 -5.633 -1.522 1.00 0.00 C ATOM 578 C CYS B 19 -8.406 -5.742 -3.008 1.00 0.00 C ATOM 579 O CYS B 19 -8.803 -6.672 -3.680 1.00 0.00 O ATOM 580 CB CYS B 19 -9.837 -4.576 -1.304 1.00 0.00 C ATOM 581 SG CYS B 19 -11.278 -5.355 -0.530 1.00 0.00 S ATOM 0 H CYS B 19 -7.113 -4.351 -1.059 1.00 0.00 H new ATOM 0 HA CYS B 19 -9.122 -6.592 -1.162 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -9.459 -3.773 -0.671 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -10.119 -4.126 -2.256 1.00 0.00 H new ATOM 586 N GLY B 20 -7.646 -4.808 -3.518 1.00 0.00 N ATOM 587 CA GLY B 20 -7.244 -4.857 -4.954 1.00 0.00 C ATOM 588 C GLY B 20 -8.452 -4.618 -5.862 1.00 0.00 C ATOM 589 O GLY B 20 -8.676 -3.522 -6.337 1.00 0.00 O ATOM 0 H GLY B 20 -7.285 -4.009 -2.997 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -6.481 -4.103 -5.149 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -6.799 -5.826 -5.179 1.00 0.00 H new ATOM 593 N GLU B 21 -9.223 -5.636 -6.119 1.00 0.00 N ATOM 594 CA GLU B 21 -10.405 -5.473 -7.011 1.00 0.00 C ATOM 595 C GLU B 21 -11.344 -4.411 -6.433 1.00 0.00 C ATOM 596 O GLU B 21 -11.570 -3.378 -7.032 1.00 0.00 O ATOM 597 CB GLU B 21 -11.145 -6.810 -7.116 1.00 0.00 C ATOM 598 CG GLU B 21 -12.410 -6.636 -7.958 1.00 0.00 C ATOM 599 CD GLU B 21 -13.086 -7.996 -8.145 1.00 0.00 C ATOM 600 OE1 GLU B 21 -12.374 -8.973 -8.305 1.00 0.00 O ATOM 601 OE2 GLU B 21 -14.306 -8.037 -8.125 1.00 0.00 O ATOM 0 H GLU B 21 -9.086 -6.577 -5.749 1.00 0.00 H new ATOM 0 HA GLU B 21 -10.075 -5.158 -8.001 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -10.497 -7.561 -7.568 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -11.406 -7.171 -6.121 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -13.093 -5.942 -7.469 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -12.159 -6.206 -8.928 1.00 0.00 H new ATOM 608 N ARG B 22 -11.891 -4.651 -5.274 1.00 0.00 N ATOM 609 CA ARG B 22 -12.811 -3.649 -4.666 1.00 0.00 C ATOM 610 C ARG B 22 -12.065 -2.329 -4.464 1.00 0.00 C ATOM 611 O ARG B 22 -12.662 -1.274 -4.382 1.00 0.00 O ATOM 612 CB ARG B 22 -13.308 -4.165 -3.316 1.00 0.00 C ATOM 613 CG ARG B 22 -14.499 -5.099 -3.535 1.00 0.00 C ATOM 614 CD ARG B 22 -15.675 -4.643 -2.670 1.00 0.00 C ATOM 615 NE ARG B 22 -15.561 -5.259 -1.317 1.00 0.00 N ATOM 616 CZ ARG B 22 -16.286 -4.811 -0.328 1.00 0.00 C ATOM 617 NH1 ARG B 22 -17.133 -3.836 -0.522 1.00 0.00 N ATOM 618 NH2 ARG B 22 -16.171 -5.344 0.857 1.00 0.00 N ATOM 0 H ARG B 22 -11.741 -5.496 -4.722 1.00 0.00 H new ATOM 0 HA ARG B 22 -13.662 -3.489 -5.328 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -12.507 -4.694 -2.800 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -13.600 -3.329 -2.680 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -14.786 -5.098 -4.586 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -14.223 -6.122 -3.281 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -15.681 -3.556 -2.588 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -16.617 -4.932 -3.135 1.00 0.00 H new ATOM 0 HE ARG B 22 -14.915 -6.033 -1.164 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -17.230 -3.422 -1.449 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -17.698 -3.489 0.253 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -15.515 -6.110 1.010 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -16.737 -4.995 1.630 1.00 0.00 H new ATOM 632 N GLY B 23 -10.765 -2.380 -4.383 1.00 0.00 N ATOM 633 CA GLY B 23 -9.983 -1.126 -4.184 1.00 0.00 C ATOM 634 C GLY B 23 -9.890 -0.814 -2.692 1.00 0.00 C ATOM 635 O GLY B 23 -10.214 -1.631 -1.855 1.00 0.00 O ATOM 0 H GLY B 23 -10.210 -3.234 -4.446 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -8.984 -1.237 -4.606 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -10.461 -0.300 -4.710 1.00 0.00 H new ATOM 639 N PHE B 24 -9.448 0.364 -2.356 1.00 0.00 N ATOM 640 CA PHE B 24 -9.333 0.737 -0.916 1.00 0.00 C ATOM 641 C PHE B 24 -9.465 2.250 -0.774 1.00 0.00 C ATOM 642 O PHE B 24 -9.524 2.975 -1.748 1.00 0.00 O ATOM 643 CB PHE B 24 -7.963 0.316 -0.373 1.00 0.00 C ATOM 644 CG PHE B 24 -6.940 0.378 -1.483 1.00 0.00 C ATOM 645 CD1 PHE B 24 -6.873 1.509 -2.305 1.00 0.00 C ATOM 646 CD2 PHE B 24 -6.059 -0.691 -1.690 1.00 0.00 C ATOM 647 CE1 PHE B 24 -5.929 1.571 -3.334 1.00 0.00 C ATOM 648 CE2 PHE B 24 -5.114 -0.627 -2.720 1.00 0.00 C ATOM 649 CZ PHE B 24 -5.048 0.504 -3.542 1.00 0.00 C ATOM 0 H PHE B 24 -9.160 1.087 -3.015 1.00 0.00 H new ATOM 0 HA PHE B 24 -10.121 0.233 -0.357 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -7.667 0.972 0.446 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -8.015 -0.695 0.032 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -7.551 2.334 -2.144 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.109 -1.564 -1.055 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -5.880 2.443 -3.969 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -4.435 -1.451 -2.881 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.318 0.553 -4.336 1.00 0.00 H new ATOM 659 N PHE B 25 -9.487 2.732 0.434 1.00 0.00 N ATOM 660 CA PHE B 25 -9.583 4.200 0.647 1.00 0.00 C ATOM 661 C PHE B 25 -8.164 4.763 0.686 1.00 0.00 C ATOM 662 O PHE B 25 -7.745 5.349 1.663 1.00 0.00 O ATOM 663 CB PHE B 25 -10.282 4.489 1.979 1.00 0.00 C ATOM 664 CG PHE B 25 -11.754 4.171 1.865 1.00 0.00 C ATOM 665 CD1 PHE B 25 -12.630 5.100 1.291 1.00 0.00 C ATOM 666 CD2 PHE B 25 -12.243 2.946 2.337 1.00 0.00 C ATOM 667 CE1 PHE B 25 -13.995 4.804 1.190 1.00 0.00 C ATOM 668 CE2 PHE B 25 -13.607 2.652 2.235 1.00 0.00 C ATOM 669 CZ PHE B 25 -14.483 3.580 1.663 1.00 0.00 C ATOM 0 H PHE B 25 -9.443 2.172 1.285 1.00 0.00 H new ATOM 0 HA PHE B 25 -10.158 4.660 -0.157 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.832 3.893 2.773 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -10.147 5.536 2.251 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -12.253 6.044 0.926 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -11.567 2.229 2.779 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -14.671 5.520 0.747 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -13.984 1.707 2.598 1.00 0.00 H new ATOM 0 HZ PHE B 25 -15.536 3.352 1.586 1.00 0.00 H new ATOM 679 N TYR B 26 -7.408 4.561 -0.363 1.00 0.00 N ATOM 680 CA TYR B 26 -6.006 5.059 -0.369 1.00 0.00 C ATOM 681 C TYR B 26 -5.986 6.585 -0.400 1.00 0.00 C ATOM 682 O TYR B 26 -5.883 7.202 -1.441 1.00 0.00 O ATOM 683 CB TYR B 26 -5.253 4.506 -1.585 1.00 0.00 C ATOM 684 CG TYR B 26 -3.771 4.522 -1.305 1.00 0.00 C ATOM 685 CD1 TYR B 26 -3.288 4.167 -0.040 1.00 0.00 C ATOM 686 CD2 TYR B 26 -2.877 4.900 -2.312 1.00 0.00 C ATOM 687 CE1 TYR B 26 -1.915 4.190 0.217 1.00 0.00 C ATOM 688 CE2 TYR B 26 -1.503 4.926 -2.054 1.00 0.00 C ATOM 689 CZ TYR B 26 -1.021 4.570 -0.788 1.00 0.00 C ATOM 690 OH TYR B 26 0.335 4.597 -0.531 1.00 0.00 O ATOM 0 H TYR B 26 -7.702 4.075 -1.210 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.513 4.717 0.541 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.583 3.490 -1.800 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.474 5.106 -2.468 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -3.978 3.875 0.738 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -3.248 5.172 -3.289 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -1.544 3.914 1.193 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -0.813 5.221 -2.831 1.00 0.00 H new ATOM 0 HH TYR B 26 0.815 4.882 -1.337 1.00 0.00 H new