USER MOD reduce.3.24.130724 H: found=0, std=0, add=280, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 280 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 GLN :FLIP amide:sc= -0.558 F(o=-3.9,f=-3.2) USER MOD Set 1.2: A 12 SER OG : rot 180:sc= -0.45 USER MOD Set 1.3: A 15 GLN :FLIP amide:sc= -2.15 F(o=-3.9!,f=-3.2) USER MOD Single : A 8 THR OG1 : rot -170:sc= -0.377 USER MOD Single : A 9 SER OG : rot 83:sc= 0.828 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN :FLIP amide:sc= -1.04 F(o=-2.3,f=-1) USER MOD Single : A 19 TYR OH : rot -174:sc= -0.102 USER MOD Single : B 4 GLN :FLIP amide:sc= -0.0377 F(o=-1.2,f=-0.038) USER MOD Single : B 5 HIS : no HE2:sc= -0.901 K(o=-0.9,f=-3.7) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc=-0.00749 X(o=-0.0075,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 2.827 -8.547 -0.724 1.00 0.00 N ATOM 11 CA ILE A 2 2.849 -7.569 -1.874 1.00 0.00 C ATOM 12 C ILE A 2 3.592 -6.302 -1.404 1.00 0.00 C ATOM 13 O ILE A 2 3.090 -5.197 -1.461 1.00 0.00 O ATOM 14 CB ILE A 2 1.366 -7.225 -2.286 1.00 0.00 C ATOM 15 CG1 ILE A 2 0.480 -8.507 -2.351 1.00 0.00 C ATOM 16 CG2 ILE A 2 1.447 -6.644 -3.727 1.00 0.00 C ATOM 17 CD1 ILE A 2 -1.016 -8.129 -2.514 1.00 0.00 C ATOM 0 HA ILE A 2 3.358 -7.991 -2.741 1.00 0.00 H new ATOM 0 HB ILE A 2 0.930 -6.540 -1.559 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.796 -9.132 -3.186 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.615 -9.096 -1.444 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.446 -6.385 -4.072 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.073 -5.751 -3.725 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.879 -7.388 -4.396 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.618 -9.037 -2.557 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.333 -7.524 -1.665 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.149 -7.561 -3.435 1.00 0.00 H new ATOM 29 N VAL A 3 4.794 -6.551 -0.962 1.00 0.00 N ATOM 30 CA VAL A 3 5.701 -5.485 -0.453 1.00 0.00 C ATOM 31 C VAL A 3 6.797 -5.212 -1.516 1.00 0.00 C ATOM 32 O VAL A 3 7.447 -4.187 -1.511 1.00 0.00 O ATOM 33 CB VAL A 3 6.239 -6.030 0.911 1.00 0.00 C ATOM 34 CG1 VAL A 3 7.304 -7.156 0.735 1.00 0.00 C ATOM 35 CG2 VAL A 3 6.750 -4.904 1.822 1.00 0.00 C ATOM 0 H VAL A 3 5.199 -7.487 -0.932 1.00 0.00 H new ATOM 0 HA VAL A 3 5.222 -4.521 -0.285 1.00 0.00 H new ATOM 0 HB VAL A 3 5.384 -6.488 1.409 1.00 0.00 H new ATOM 0 HG11 VAL A 3 7.641 -7.495 1.715 1.00 0.00 H new ATOM 0 HG12 VAL A 3 6.863 -7.993 0.194 1.00 0.00 H new ATOM 0 HG13 VAL A 3 8.154 -6.768 0.173 1.00 0.00 H new ATOM 0 HG21 VAL A 3 7.114 -5.329 2.757 1.00 0.00 H new ATOM 0 HG22 VAL A 3 7.562 -4.374 1.325 1.00 0.00 H new ATOM 0 HG23 VAL A 3 5.937 -4.208 2.032 1.00 0.00 H new ATOM 45 N GLU A 4 6.959 -6.150 -2.418 1.00 0.00 N ATOM 46 CA GLU A 4 7.974 -6.063 -3.522 1.00 0.00 C ATOM 47 C GLU A 4 7.556 -5.067 -4.612 1.00 0.00 C ATOM 48 O GLU A 4 8.280 -4.853 -5.565 1.00 0.00 O ATOM 49 CB GLU A 4 8.126 -7.456 -4.152 1.00 0.00 C ATOM 50 CG GLU A 4 6.774 -7.795 -4.882 1.00 0.00 C ATOM 51 CD GLU A 4 6.614 -9.286 -5.245 1.00 0.00 C ATOM 52 OE1 GLU A 4 7.459 -10.085 -4.877 1.00 0.00 O ATOM 53 OE2 GLU A 4 5.613 -9.547 -5.893 1.00 0.00 O ATOM 0 H GLU A 4 6.407 -7.008 -2.436 1.00 0.00 H new ATOM 0 HA GLU A 4 8.914 -5.714 -3.095 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.957 -7.469 -4.858 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.346 -8.201 -3.387 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.943 -7.496 -4.243 1.00 0.00 H new ATOM 0 HG3 GLU A 4 6.706 -7.200 -5.793 1.00 0.00 H new ATOM 60 N GLN A 5 6.396 -4.505 -4.420 1.00 0.00 N ATOM 61 CA GLN A 5 5.833 -3.524 -5.381 1.00 0.00 C ATOM 62 C GLN A 5 5.952 -2.097 -4.787 1.00 0.00 C ATOM 63 O GLN A 5 6.166 -1.137 -5.504 1.00 0.00 O ATOM 64 CB GLN A 5 4.383 -4.050 -5.619 1.00 0.00 C ATOM 65 CG GLN A 5 3.644 -3.273 -6.735 1.00 0.00 C ATOM 66 CD GLN A 5 4.421 -3.445 -8.055 1.00 0.00 C ATOM 67 OE1 GLN A 5 4.560 -2.416 -8.840 1.00 0.00 O flip ATOM 68 NE2 GLN A 5 4.903 -4.512 -8.387 1.00 0.00 N flip ATOM 0 H GLN A 5 5.800 -4.692 -3.613 1.00 0.00 H new ATOM 0 HA GLN A 5 6.348 -3.440 -6.338 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.422 -5.107 -5.882 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.816 -3.974 -4.691 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.626 -3.646 -6.845 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.570 -2.217 -6.475 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.802 -5.327 -7.782 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.408 -4.591 -9.270 1.00 0.00 H new ATOM 77 N CYS A 6 5.807 -2.036 -3.485 1.00 0.00 N ATOM 78 CA CYS A 6 5.883 -0.762 -2.683 1.00 0.00 C ATOM 79 C CYS A 6 7.156 -0.435 -1.879 1.00 0.00 C ATOM 80 O CYS A 6 7.352 0.732 -1.609 1.00 0.00 O ATOM 81 CB CYS A 6 4.742 -0.727 -1.679 1.00 0.00 C ATOM 82 SG CYS A 6 3.059 -0.939 -2.294 1.00 0.00 S ATOM 0 H CYS A 6 5.629 -2.861 -2.912 1.00 0.00 H new ATOM 0 HA CYS A 6 5.852 -0.017 -3.478 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.926 -1.505 -0.938 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.788 0.228 -1.156 1.00 0.00 H new ATOM 87 N CYS A 7 7.990 -1.372 -1.506 1.00 0.00 N ATOM 88 CA CYS A 7 9.221 -1.047 -0.715 1.00 0.00 C ATOM 89 C CYS A 7 10.389 -1.309 -1.617 1.00 0.00 C ATOM 90 O CYS A 7 11.442 -0.707 -1.511 1.00 0.00 O ATOM 91 CB CYS A 7 9.274 -1.937 0.530 1.00 0.00 C ATOM 92 SG CYS A 7 10.884 -2.387 1.222 1.00 0.00 S ATOM 0 H CYS A 7 7.871 -2.363 -1.718 1.00 0.00 H new ATOM 0 HA CYS A 7 9.229 -0.011 -0.378 1.00 0.00 H new ATOM 0 HB2 CYS A 7 8.707 -1.437 1.315 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.747 -2.862 0.295 1.00 0.00 H new ATOM 97 N THR A 8 10.125 -2.239 -2.495 1.00 0.00 N ATOM 98 CA THR A 8 11.136 -2.646 -3.484 1.00 0.00 C ATOM 99 C THR A 8 10.777 -1.857 -4.755 1.00 0.00 C ATOM 100 O THR A 8 10.564 -2.421 -5.812 1.00 0.00 O ATOM 101 CB THR A 8 11.024 -4.157 -3.709 1.00 0.00 C ATOM 102 OG1 THR A 8 10.957 -4.741 -2.412 1.00 0.00 O ATOM 103 CG2 THR A 8 12.335 -4.692 -4.269 1.00 0.00 C ATOM 0 H THR A 8 9.236 -2.735 -2.561 1.00 0.00 H new ATOM 0 HA THR A 8 12.161 -2.443 -3.173 1.00 0.00 H new ATOM 0 HB THR A 8 10.180 -4.371 -4.365 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.043 -5.714 -2.487 1.00 0.00 H new ATOM 0 HG21 THR A 8 12.251 -5.767 -4.428 1.00 0.00 H new ATOM 0 HG22 THR A 8 12.553 -4.201 -5.218 1.00 0.00 H new ATOM 0 HG23 THR A 8 13.141 -4.491 -3.563 1.00 0.00 H new ATOM 111 N SER A 9 10.738 -0.560 -4.534 1.00 0.00 N ATOM 112 CA SER A 9 10.417 0.524 -5.533 1.00 0.00 C ATOM 113 C SER A 9 9.261 1.323 -4.932 1.00 0.00 C ATOM 114 O SER A 9 8.989 1.183 -3.753 1.00 0.00 O ATOM 115 CB SER A 9 9.959 -0.028 -6.934 1.00 0.00 C ATOM 116 OG SER A 9 11.158 -0.511 -7.523 1.00 0.00 O ATOM 0 H SER A 9 10.936 -0.177 -3.610 1.00 0.00 H new ATOM 0 HA SER A 9 11.317 1.113 -5.711 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.219 -0.821 -6.828 1.00 0.00 H new ATOM 0 HB3 SER A 9 9.503 0.754 -7.541 1.00 0.00 H new ATOM 0 HG SER A 9 11.341 -1.417 -7.197 1.00 0.00 H new ATOM 122 N ILE A 10 8.610 2.138 -5.724 1.00 0.00 N ATOM 123 CA ILE A 10 7.473 2.954 -5.192 1.00 0.00 C ATOM 124 C ILE A 10 6.172 2.549 -5.894 1.00 0.00 C ATOM 125 O ILE A 10 6.078 2.570 -7.106 1.00 0.00 O ATOM 126 CB ILE A 10 7.785 4.468 -5.445 1.00 0.00 C ATOM 127 CG1 ILE A 10 9.287 4.825 -5.177 1.00 0.00 C ATOM 128 CG2 ILE A 10 6.886 5.355 -4.560 1.00 0.00 C ATOM 129 CD1 ILE A 10 9.687 4.615 -3.706 1.00 0.00 C ATOM 0 H ILE A 10 8.815 2.274 -6.714 1.00 0.00 H new ATOM 0 HA ILE A 10 7.353 2.781 -4.123 1.00 0.00 H new ATOM 0 HB ILE A 10 7.580 4.658 -6.499 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.923 4.211 -5.815 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.466 5.864 -5.454 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.114 6.404 -4.746 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.839 5.163 -4.797 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.068 5.125 -3.510 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.737 4.876 -3.574 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.072 5.249 -3.068 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.536 3.570 -3.433 1.00 0.00 H new ATOM 141 N CYS A 11 5.206 2.192 -5.091 1.00 0.00 N ATOM 142 CA CYS A 11 3.877 1.778 -5.634 1.00 0.00 C ATOM 143 C CYS A 11 3.040 3.073 -5.491 1.00 0.00 C ATOM 144 O CYS A 11 3.417 3.944 -4.730 1.00 0.00 O ATOM 145 CB CYS A 11 3.378 0.583 -4.761 1.00 0.00 C ATOM 146 SG CYS A 11 2.659 0.855 -3.127 1.00 0.00 S ATOM 0 H CYS A 11 5.280 2.169 -4.074 1.00 0.00 H new ATOM 0 HA CYS A 11 3.847 1.424 -6.665 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.635 0.047 -5.351 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.225 -0.090 -4.628 1.00 0.00 H new ATOM 151 N SER A 12 1.942 3.188 -6.200 1.00 0.00 N ATOM 152 CA SER A 12 1.107 4.438 -6.097 1.00 0.00 C ATOM 153 C SER A 12 -0.233 4.209 -5.388 1.00 0.00 C ATOM 154 O SER A 12 -0.543 3.113 -4.971 1.00 0.00 O ATOM 155 CB SER A 12 0.844 4.985 -7.514 1.00 0.00 C ATOM 156 OG SER A 12 0.069 3.998 -8.175 1.00 0.00 O ATOM 0 H SER A 12 1.586 2.479 -6.842 1.00 0.00 H new ATOM 0 HA SER A 12 1.669 5.153 -5.496 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.313 5.936 -7.473 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.780 5.165 -8.043 1.00 0.00 H new ATOM 0 HG SER A 12 -0.131 4.296 -9.087 1.00 0.00 H new ATOM 162 N LEU A 13 -1.004 5.261 -5.281 1.00 0.00 N ATOM 163 CA LEU A 13 -2.341 5.166 -4.602 1.00 0.00 C ATOM 164 C LEU A 13 -3.374 4.366 -5.392 1.00 0.00 C ATOM 165 O LEU A 13 -4.489 4.172 -4.945 1.00 0.00 O ATOM 166 CB LEU A 13 -2.864 6.599 -4.355 1.00 0.00 C ATOM 167 CG LEU A 13 -1.863 7.368 -3.465 1.00 0.00 C ATOM 168 CD1 LEU A 13 -2.283 8.856 -3.375 1.00 0.00 C ATOM 169 CD2 LEU A 13 -1.853 6.814 -2.022 1.00 0.00 C ATOM 0 H LEU A 13 -0.768 6.188 -5.635 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.196 4.627 -3.666 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.996 7.118 -5.304 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.841 6.563 -3.874 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.876 7.255 -3.914 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.575 9.396 -2.746 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.289 9.293 -4.373 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.281 8.927 -2.942 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.138 7.377 -1.421 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.848 6.911 -1.588 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.565 5.763 -2.038 1.00 0.00 H new ATOM 181 N TYR A 14 -2.938 3.933 -6.539 1.00 0.00 N ATOM 182 CA TYR A 14 -3.777 3.118 -7.466 1.00 0.00 C ATOM 183 C TYR A 14 -3.287 1.691 -7.211 1.00 0.00 C ATOM 184 O TYR A 14 -4.029 0.774 -6.906 1.00 0.00 O ATOM 185 CB TYR A 14 -3.481 3.517 -8.899 1.00 0.00 C ATOM 186 CG TYR A 14 -4.264 2.611 -9.863 1.00 0.00 C ATOM 187 CD1 TYR A 14 -5.642 2.522 -9.795 1.00 0.00 C ATOM 188 CD2 TYR A 14 -3.590 1.866 -10.813 1.00 0.00 C ATOM 189 CE1 TYR A 14 -6.329 1.703 -10.660 1.00 0.00 C ATOM 190 CE2 TYR A 14 -4.282 1.047 -11.677 1.00 0.00 C ATOM 191 CZ TYR A 14 -5.656 0.960 -11.609 1.00 0.00 C ATOM 192 OH TYR A 14 -6.355 0.146 -12.473 1.00 0.00 O ATOM 0 H TYR A 14 -1.997 4.117 -6.887 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.849 3.241 -7.310 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -3.756 4.559 -9.060 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.412 3.435 -9.096 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -6.182 3.099 -9.059 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -2.514 1.927 -10.878 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -7.405 1.640 -10.596 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -3.744 0.468 -12.413 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.728 -0.305 -13.077 1.00 0.00 H new ATOM 202 N GLN A 15 -1.997 1.568 -7.361 1.00 0.00 N ATOM 203 CA GLN A 15 -1.343 0.243 -7.144 1.00 0.00 C ATOM 204 C GLN A 15 -1.691 -0.367 -5.797 1.00 0.00 C ATOM 205 O GLN A 15 -1.955 -1.546 -5.698 1.00 0.00 O ATOM 206 CB GLN A 15 0.178 0.368 -7.209 1.00 0.00 C ATOM 207 CG GLN A 15 0.629 0.816 -8.596 1.00 0.00 C ATOM 208 CD GLN A 15 2.157 0.931 -8.551 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.695 2.119 -8.577 1.00 0.00 O flip ATOM 210 NE2 GLN A 15 2.868 -0.052 -8.483 1.00 0.00 N flip ATOM 0 H GLN A 15 -1.367 2.326 -7.624 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.717 -0.402 -7.939 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.520 1.084 -6.462 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.636 -0.590 -6.965 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.318 0.097 -9.354 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.177 1.772 -8.859 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.451 -0.983 -8.462 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.882 0.053 -8.446 1.00 0.00 H new ATOM 219 N LEU A 16 -1.687 0.454 -4.788 1.00 0.00 N ATOM 220 CA LEU A 16 -2.008 -0.044 -3.420 1.00 0.00 C ATOM 221 C LEU A 16 -3.512 -0.320 -3.270 1.00 0.00 C ATOM 222 O LEU A 16 -3.909 -1.111 -2.436 1.00 0.00 O ATOM 223 CB LEU A 16 -1.455 1.048 -2.465 1.00 0.00 C ATOM 224 CG LEU A 16 -1.102 0.538 -1.041 1.00 0.00 C ATOM 225 CD1 LEU A 16 -0.125 -0.661 -1.105 1.00 0.00 C ATOM 226 CD2 LEU A 16 -0.342 1.670 -0.329 1.00 0.00 C ATOM 0 H LEU A 16 -1.475 1.450 -4.849 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.551 -1.006 -3.190 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.563 1.486 -2.912 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.193 1.846 -2.379 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.021 0.242 -0.534 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.105 -0.997 -0.094 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.586 -1.476 -1.663 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.795 -0.355 -1.603 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.075 1.351 0.678 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.564 1.907 -0.887 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.976 2.555 -0.273 1.00 0.00 H new ATOM 238 N GLU A 17 -4.294 0.344 -4.086 1.00 0.00 N ATOM 239 CA GLU A 17 -5.791 0.194 -4.085 1.00 0.00 C ATOM 240 C GLU A 17 -6.187 -1.292 -4.118 1.00 0.00 C ATOM 241 O GLU A 17 -6.925 -1.762 -3.275 1.00 0.00 O ATOM 242 CB GLU A 17 -6.362 0.882 -5.340 1.00 0.00 C ATOM 243 CG GLU A 17 -7.886 1.072 -5.352 1.00 0.00 C ATOM 244 CD GLU A 17 -8.708 -0.169 -4.932 1.00 0.00 C ATOM 245 OE1 GLU A 17 -8.846 -1.053 -5.767 1.00 0.00 O ATOM 246 OE2 GLU A 17 -9.146 -0.160 -3.792 1.00 0.00 O ATOM 0 H GLU A 17 -3.947 1.008 -4.778 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.189 0.649 -3.178 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.890 1.859 -5.444 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.079 0.297 -6.215 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -8.138 1.897 -4.686 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -8.191 1.367 -6.356 1.00 0.00 H new ATOM 253 N ASN A 18 -5.652 -1.960 -5.111 1.00 0.00 N ATOM 254 CA ASN A 18 -5.932 -3.418 -5.324 1.00 0.00 C ATOM 255 C ASN A 18 -5.243 -4.428 -4.396 1.00 0.00 C ATOM 256 O ASN A 18 -4.587 -5.376 -4.785 1.00 0.00 O ATOM 257 CB ASN A 18 -5.595 -3.739 -6.804 1.00 0.00 C ATOM 258 CG ASN A 18 -4.108 -3.548 -7.082 1.00 0.00 C ATOM 259 OD1 ASN A 18 -3.676 -2.359 -7.392 1.00 0.00 O flip ATOM 260 ND2 ASN A 18 -3.328 -4.477 -7.018 1.00 0.00 N flip ATOM 0 H ASN A 18 -5.020 -1.549 -5.798 1.00 0.00 H new ATOM 0 HA ASN A 18 -6.983 -3.550 -5.068 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -5.882 -4.766 -7.031 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -6.177 -3.093 -7.461 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -3.664 -5.409 -6.775 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.337 -4.325 -7.207 1.00 0.00 H new ATOM 267 N TYR A 19 -5.454 -4.145 -3.147 1.00 0.00 N ATOM 268 CA TYR A 19 -4.917 -4.973 -2.011 1.00 0.00 C ATOM 269 C TYR A 19 -6.149 -5.428 -1.225 1.00 0.00 C ATOM 270 O TYR A 19 -6.243 -6.568 -0.816 1.00 0.00 O ATOM 271 CB TYR A 19 -4.009 -4.136 -1.096 1.00 0.00 C ATOM 272 CG TYR A 19 -2.587 -4.030 -1.680 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.330 -3.524 -2.947 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.507 -4.442 -0.914 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.040 -3.431 -3.421 1.00 0.00 C ATOM 276 CE2 TYR A 19 -0.220 -4.345 -1.395 1.00 0.00 C ATOM 277 CZ TYR A 19 0.023 -3.836 -2.655 1.00 0.00 C ATOM 278 OH TYR A 19 1.300 -3.702 -3.154 1.00 0.00 O ATOM 0 H TYR A 19 -6.000 -3.339 -2.843 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.320 -5.807 -2.381 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.431 -3.139 -0.972 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.967 -4.589 -0.106 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.151 -3.199 -3.569 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.677 -4.845 0.074 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.863 -3.034 -4.410 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.607 -4.670 -0.781 1.00 0.00 H new ATOM 0 HH TYR A 19 1.938 -4.118 -2.537 1.00 0.00 H new ATOM 288 N CYS A 20 -7.033 -4.474 -1.058 1.00 0.00 N ATOM 289 CA CYS A 20 -8.326 -4.629 -0.337 1.00 0.00 C ATOM 290 C CYS A 20 -8.912 -6.058 -0.395 1.00 0.00 C ATOM 291 O CYS A 20 -9.546 -6.447 -1.358 1.00 0.00 O ATOM 292 CB CYS A 20 -9.292 -3.599 -0.944 1.00 0.00 C ATOM 293 SG CYS A 20 -8.802 -1.851 -0.923 1.00 0.00 S ATOM 0 H CYS A 20 -6.892 -3.531 -1.421 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.165 -4.455 0.727 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.473 -3.882 -1.981 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.244 -3.685 -0.420 1.00 0.00 H new ATOM 365 N GLN B 4 7.722 7.091 -1.493 1.00 0.00 N ATOM 366 CA GLN B 4 8.597 6.379 -0.520 1.00 0.00 C ATOM 367 C GLN B 4 8.257 4.885 -0.455 1.00 0.00 C ATOM 368 O GLN B 4 7.216 4.433 -0.892 1.00 0.00 O ATOM 369 CB GLN B 4 8.415 7.126 0.823 1.00 0.00 C ATOM 370 CG GLN B 4 9.324 6.527 1.919 1.00 0.00 C ATOM 371 CD GLN B 4 9.439 7.462 3.140 1.00 0.00 C ATOM 372 OE1 GLN B 4 9.139 8.732 3.052 1.00 0.00 O flip ATOM 373 NE2 GLN B 4 9.823 7.032 4.208 1.00 0.00 N flip ATOM 0 HA GLN B 4 9.647 6.394 -0.811 1.00 0.00 H new ATOM 0 HB2 GLN B 4 8.648 8.182 0.690 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.373 7.067 1.138 1.00 0.00 H new ATOM 0 HG2 GLN B 4 8.925 5.563 2.235 1.00 0.00 H new ATOM 0 HG3 GLN B 4 10.316 6.342 1.508 1.00 0.00 H new ATOM 0 HE21 GLN B 4 10.064 6.045 4.304 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.905 7.657 5.010 1.00 0.00 H new ATOM 382 N HIS B 5 9.184 4.180 0.128 1.00 0.00 N ATOM 383 CA HIS B 5 9.069 2.704 0.292 1.00 0.00 C ATOM 384 C HIS B 5 8.211 2.263 1.496 1.00 0.00 C ATOM 385 O HIS B 5 8.276 2.834 2.569 1.00 0.00 O ATOM 386 CB HIS B 5 10.510 2.169 0.395 1.00 0.00 C ATOM 387 CG HIS B 5 11.291 2.497 -0.878 1.00 0.00 C ATOM 388 ND1 HIS B 5 11.069 1.973 -2.038 1.00 0.00 N ATOM 389 CD2 HIS B 5 12.348 3.364 -1.095 1.00 0.00 C ATOM 390 CE1 HIS B 5 11.902 2.454 -2.902 1.00 0.00 C ATOM 391 NE2 HIS B 5 12.714 3.324 -2.359 1.00 0.00 N ATOM 0 H HIS B 5 10.043 4.578 0.509 1.00 0.00 H new ATOM 0 HA HIS B 5 8.539 2.288 -0.565 1.00 0.00 H new ATOM 0 HB2 HIS B 5 11.008 2.610 1.259 1.00 0.00 H new ATOM 0 HB3 HIS B 5 10.494 1.091 0.552 1.00 0.00 H new ATOM 0 HD1 HIS B 5 10.345 1.284 -2.242 1.00 0.00 H new ATOM 0 HD2 HIS B 5 12.806 3.983 -0.338 1.00 0.00 H new ATOM 0 HE1 HIS B 5 11.925 2.172 -3.944 1.00 0.00 H new ATOM 399 N LEU B 6 7.432 1.236 1.246 1.00 0.00 N ATOM 400 CA LEU B 6 6.506 0.636 2.267 1.00 0.00 C ATOM 401 C LEU B 6 6.968 -0.792 2.637 1.00 0.00 C ATOM 402 O LEU B 6 6.413 -1.775 2.176 1.00 0.00 O ATOM 403 CB LEU B 6 5.077 0.564 1.694 1.00 0.00 C ATOM 404 CG LEU B 6 4.487 1.940 1.304 1.00 0.00 C ATOM 405 CD1 LEU B 6 3.103 1.716 0.664 1.00 0.00 C ATOM 406 CD2 LEU B 6 4.266 2.794 2.575 1.00 0.00 C ATOM 0 H LEU B 6 7.398 0.770 0.339 1.00 0.00 H new ATOM 0 HA LEU B 6 6.520 1.263 3.158 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.081 -0.081 0.815 1.00 0.00 H new ATOM 0 HB3 LEU B 6 4.424 0.095 2.430 1.00 0.00 H new ATOM 0 HG LEU B 6 5.172 2.441 0.620 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.672 2.677 0.383 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.209 1.092 -0.224 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.447 1.220 1.380 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.850 3.762 2.295 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.573 2.281 3.242 1.00 0.00 H new ATOM 0 HD23 LEU B 6 5.218 2.942 3.084 1.00 0.00 H new ATOM 418 N CYS B 7 7.973 -0.881 3.462 1.00 0.00 N ATOM 419 CA CYS B 7 8.505 -2.214 3.887 1.00 0.00 C ATOM 420 C CYS B 7 7.834 -2.827 5.144 1.00 0.00 C ATOM 421 O CYS B 7 8.425 -2.914 6.206 1.00 0.00 O ATOM 422 CB CYS B 7 10.020 -2.049 4.118 1.00 0.00 C ATOM 423 SG CYS B 7 10.994 -1.199 2.850 1.00 0.00 S ATOM 0 H CYS B 7 8.457 -0.080 3.867 1.00 0.00 H new ATOM 0 HA CYS B 7 8.276 -2.923 3.091 1.00 0.00 H new ATOM 0 HB2 CYS B 7 10.157 -1.513 5.057 1.00 0.00 H new ATOM 0 HB3 CYS B 7 10.446 -3.043 4.254 1.00 0.00 H new ATOM 428 N GLY B 8 6.595 -3.229 4.970 1.00 0.00 N ATOM 429 CA GLY B 8 5.793 -3.862 6.071 1.00 0.00 C ATOM 430 C GLY B 8 4.811 -2.991 6.846 1.00 0.00 C ATOM 431 O GLY B 8 3.720 -2.698 6.399 1.00 0.00 O ATOM 0 H GLY B 8 6.093 -3.142 4.087 1.00 0.00 H new ATOM 0 HA2 GLY B 8 5.232 -4.691 5.639 1.00 0.00 H new ATOM 0 HA3 GLY B 8 6.494 -4.291 6.788 1.00 0.00 H new ATOM 435 N SER B 9 5.228 -2.594 8.016 1.00 0.00 N ATOM 436 CA SER B 9 4.359 -1.736 8.878 1.00 0.00 C ATOM 437 C SER B 9 3.959 -0.451 8.187 1.00 0.00 C ATOM 438 O SER B 9 2.931 0.117 8.500 1.00 0.00 O ATOM 439 CB SER B 9 5.123 -1.431 10.171 1.00 0.00 C ATOM 440 OG SER B 9 5.246 -2.690 10.827 1.00 0.00 O ATOM 0 H SER B 9 6.137 -2.827 8.416 1.00 0.00 H new ATOM 0 HA SER B 9 3.435 -2.273 9.093 1.00 0.00 H new ATOM 0 HB2 SER B 9 6.101 -0.998 9.960 1.00 0.00 H new ATOM 0 HB3 SER B 9 4.583 -0.714 10.789 1.00 0.00 H new ATOM 0 HG SER B 9 5.731 -2.573 11.671 1.00 0.00 H new ATOM 446 N HIS B 10 4.783 -0.036 7.265 1.00 0.00 N ATOM 447 CA HIS B 10 4.456 1.214 6.541 1.00 0.00 C ATOM 448 C HIS B 10 3.395 0.821 5.529 1.00 0.00 C ATOM 449 O HIS B 10 2.474 1.578 5.319 1.00 0.00 O ATOM 450 CB HIS B 10 5.619 1.752 5.798 1.00 0.00 C ATOM 451 CG HIS B 10 6.683 2.274 6.772 1.00 0.00 C ATOM 452 ND1 HIS B 10 6.975 3.520 6.963 1.00 0.00 N ATOM 453 CD2 HIS B 10 7.540 1.598 7.630 1.00 0.00 C ATOM 454 CE1 HIS B 10 7.915 3.623 7.847 1.00 0.00 C ATOM 455 NE2 HIS B 10 8.298 2.453 8.288 1.00 0.00 N ATOM 0 H HIS B 10 5.649 -0.499 6.989 1.00 0.00 H new ATOM 0 HA HIS B 10 4.137 1.982 7.246 1.00 0.00 H new ATOM 0 HB2 HIS B 10 6.046 0.973 5.166 1.00 0.00 H new ATOM 0 HB3 HIS B 10 5.296 2.557 5.138 1.00 0.00 H new ATOM 0 HD2 HIS B 10 7.580 0.525 7.742 1.00 0.00 H new ATOM 0 HE1 HIS B 10 8.332 4.562 8.180 1.00 0.00 H new ATOM 0 HE2 HIS B 10 9.018 2.249 8.981 1.00 0.00 H new ATOM 463 N LEU B 11 3.556 -0.332 4.917 1.00 0.00 N ATOM 464 CA LEU B 11 2.543 -0.810 3.915 1.00 0.00 C ATOM 465 C LEU B 11 1.177 -0.682 4.526 1.00 0.00 C ATOM 466 O LEU B 11 0.311 -0.045 3.986 1.00 0.00 O ATOM 467 CB LEU B 11 2.695 -2.299 3.559 1.00 0.00 C ATOM 468 CG LEU B 11 3.195 -2.570 2.174 1.00 0.00 C ATOM 469 CD1 LEU B 11 3.174 -4.114 1.981 1.00 0.00 C ATOM 470 CD2 LEU B 11 2.238 -1.929 1.138 1.00 0.00 C ATOM 0 H LEU B 11 4.344 -0.962 5.067 1.00 0.00 H new ATOM 0 HA LEU B 11 2.689 -0.208 3.018 1.00 0.00 H new ATOM 0 HB2 LEU B 11 3.378 -2.760 4.272 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.728 -2.787 3.682 1.00 0.00 H new ATOM 0 HG LEU B 11 4.195 -2.158 2.037 1.00 0.00 H new ATOM 0 HD11 LEU B 11 3.532 -4.361 0.981 1.00 0.00 H new ATOM 0 HD12 LEU B 11 3.820 -4.582 2.723 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.155 -4.482 2.103 1.00 0.00 H new ATOM 0 HD21 LEU B 11 2.605 -2.128 0.131 1.00 0.00 H new ATOM 0 HD22 LEU B 11 1.241 -2.355 1.251 1.00 0.00 H new ATOM 0 HD23 LEU B 11 2.193 -0.852 1.301 1.00 0.00 H new ATOM 482 N VAL B 12 1.101 -1.324 5.655 1.00 0.00 N ATOM 483 CA VAL B 12 -0.123 -1.396 6.506 1.00 0.00 C ATOM 484 C VAL B 12 -0.577 -0.021 7.010 1.00 0.00 C ATOM 485 O VAL B 12 -1.647 0.066 7.576 1.00 0.00 O ATOM 486 CB VAL B 12 0.213 -2.375 7.676 1.00 0.00 C ATOM 487 CG1 VAL B 12 -0.823 -2.329 8.839 1.00 0.00 C ATOM 488 CG2 VAL B 12 0.245 -3.821 7.129 1.00 0.00 C ATOM 0 H VAL B 12 1.891 -1.836 6.048 1.00 0.00 H new ATOM 0 HA VAL B 12 -0.970 -1.761 5.925 1.00 0.00 H new ATOM 0 HB VAL B 12 1.177 -2.062 8.076 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -0.528 -3.033 9.617 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -0.858 -1.322 9.255 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -1.808 -2.599 8.459 1.00 0.00 H new ATOM 0 HG21 VAL B 12 0.479 -4.511 7.939 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -0.728 -4.072 6.708 1.00 0.00 H new ATOM 0 HG23 VAL B 12 1.007 -3.900 6.354 1.00 0.00 H new ATOM 498 N GLU B 13 0.193 1.026 6.811 1.00 0.00 N ATOM 499 CA GLU B 13 -0.245 2.363 7.304 1.00 0.00 C ATOM 500 C GLU B 13 -0.634 3.102 6.029 1.00 0.00 C ATOM 501 O GLU B 13 -1.382 4.059 6.063 1.00 0.00 O ATOM 502 CB GLU B 13 0.939 3.036 8.041 1.00 0.00 C ATOM 503 CG GLU B 13 0.409 4.095 9.046 1.00 0.00 C ATOM 504 CD GLU B 13 -0.619 3.473 10.017 1.00 0.00 C ATOM 505 OE1 GLU B 13 -0.304 2.429 10.567 1.00 0.00 O ATOM 506 OE2 GLU B 13 -1.666 4.085 10.155 1.00 0.00 O ATOM 0 H GLU B 13 1.094 1.009 6.334 1.00 0.00 H new ATOM 0 HA GLU B 13 -1.071 2.340 8.015 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.524 2.283 8.569 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.605 3.509 7.319 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.242 4.513 9.612 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.052 4.919 8.502 1.00 0.00 H new ATOM 513 N ALA B 14 -0.095 2.604 4.942 1.00 0.00 N ATOM 514 CA ALA B 14 -0.355 3.169 3.604 1.00 0.00 C ATOM 515 C ALA B 14 -1.516 2.360 2.991 1.00 0.00 C ATOM 516 O ALA B 14 -2.132 2.762 2.024 1.00 0.00 O ATOM 517 CB ALA B 14 0.931 3.028 2.772 1.00 0.00 C ATOM 0 H ALA B 14 0.534 1.801 4.940 1.00 0.00 H new ATOM 0 HA ALA B 14 -0.629 4.224 3.637 1.00 0.00 H new ATOM 0 HB1 ALA B 14 0.767 3.439 1.776 1.00 0.00 H new ATOM 0 HB2 ALA B 14 1.741 3.571 3.259 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.198 1.974 2.691 1.00 0.00 H new ATOM 523 N LEU B 15 -1.770 1.230 3.609 1.00 0.00 N ATOM 524 CA LEU B 15 -2.848 0.283 3.190 1.00 0.00 C ATOM 525 C LEU B 15 -4.069 0.499 4.126 1.00 0.00 C ATOM 526 O LEU B 15 -5.163 0.035 3.875 1.00 0.00 O ATOM 527 CB LEU B 15 -2.163 -1.089 3.279 1.00 0.00 C ATOM 528 CG LEU B 15 -3.027 -2.300 3.009 1.00 0.00 C ATOM 529 CD1 LEU B 15 -3.776 -2.162 1.662 1.00 0.00 C ATOM 530 CD2 LEU B 15 -2.087 -3.532 2.937 1.00 0.00 C ATOM 0 H LEU B 15 -1.246 0.914 4.425 1.00 0.00 H new ATOM 0 HA LEU B 15 -3.254 0.412 2.187 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.332 -1.100 2.574 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.736 -1.192 4.277 1.00 0.00 H new ATOM 0 HG LEU B 15 -3.770 -2.403 3.800 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -4.389 -3.047 1.494 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -4.414 -1.279 1.689 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.053 -2.063 0.852 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.676 -4.428 2.743 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -1.364 -3.392 2.133 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.559 -3.643 3.884 1.00 0.00 H new ATOM 542 N TYR B 16 -3.799 1.223 5.179 1.00 0.00 N ATOM 543 CA TYR B 16 -4.772 1.612 6.245 1.00 0.00 C ATOM 544 C TYR B 16 -5.414 2.898 5.685 1.00 0.00 C ATOM 545 O TYR B 16 -6.513 3.277 6.028 1.00 0.00 O ATOM 546 CB TYR B 16 -3.982 1.902 7.538 1.00 0.00 C ATOM 547 CG TYR B 16 -4.572 3.055 8.374 1.00 0.00 C ATOM 548 CD1 TYR B 16 -4.182 4.360 8.107 1.00 0.00 C ATOM 549 CD2 TYR B 16 -5.482 2.823 9.385 1.00 0.00 C ATOM 550 CE1 TYR B 16 -4.694 5.404 8.837 1.00 0.00 C ATOM 551 CE2 TYR B 16 -5.994 3.876 10.116 1.00 0.00 C ATOM 552 CZ TYR B 16 -5.603 5.175 9.846 1.00 0.00 C ATOM 553 OH TYR B 16 -6.104 6.235 10.573 1.00 0.00 O ATOM 0 H TYR B 16 -2.863 1.589 5.354 1.00 0.00 H new ATOM 0 HA TYR B 16 -5.517 0.853 6.482 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -3.954 0.999 8.148 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.951 2.143 7.278 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -3.470 4.556 7.319 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -5.795 1.813 9.605 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -4.381 6.414 8.618 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -6.706 3.684 10.905 1.00 0.00 H new ATOM 0 HH TYR B 16 -6.734 5.902 11.246 1.00 0.00 H new ATOM 563 N LEU B 17 -4.660 3.525 4.823 1.00 0.00 N ATOM 564 CA LEU B 17 -5.064 4.786 4.150 1.00 0.00 C ATOM 565 C LEU B 17 -5.842 4.474 2.859 1.00 0.00 C ATOM 566 O LEU B 17 -6.759 5.191 2.504 1.00 0.00 O ATOM 567 CB LEU B 17 -3.796 5.554 3.826 1.00 0.00 C ATOM 568 CG LEU B 17 -4.059 6.870 3.041 1.00 0.00 C ATOM 569 CD1 LEU B 17 -4.681 7.979 3.923 1.00 0.00 C ATOM 570 CD2 LEU B 17 -2.713 7.355 2.461 1.00 0.00 C ATOM 0 H LEU B 17 -3.735 3.194 4.548 1.00 0.00 H new ATOM 0 HA LEU B 17 -5.714 5.375 4.797 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -3.275 5.790 4.754 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -3.133 4.917 3.242 1.00 0.00 H new ATOM 0 HG LEU B 17 -4.781 6.662 2.251 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -4.842 8.874 3.322 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -5.634 7.634 4.323 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -4.005 8.211 4.746 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -2.869 8.279 1.904 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -2.010 7.536 3.274 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -2.308 6.593 1.794 1.00 0.00 H new ATOM 582 N VAL B 18 -5.447 3.405 2.205 1.00 0.00 N ATOM 583 CA VAL B 18 -6.119 3.009 0.928 1.00 0.00 C ATOM 584 C VAL B 18 -7.246 1.963 1.057 1.00 0.00 C ATOM 585 O VAL B 18 -8.285 2.101 0.438 1.00 0.00 O ATOM 586 CB VAL B 18 -4.995 2.504 -0.062 1.00 0.00 C ATOM 587 CG1 VAL B 18 -5.009 0.980 -0.273 1.00 0.00 C ATOM 588 CG2 VAL B 18 -5.176 3.190 -1.430 1.00 0.00 C ATOM 0 H VAL B 18 -4.688 2.791 2.502 1.00 0.00 H new ATOM 0 HA VAL B 18 -6.637 3.892 0.554 1.00 0.00 H new ATOM 0 HB VAL B 18 -4.039 2.762 0.393 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -4.213 0.701 -0.963 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -4.854 0.479 0.682 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -5.971 0.679 -0.688 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -4.402 2.844 -2.116 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -6.157 2.941 -1.835 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -5.097 4.270 -1.309 1.00 0.00 H new ATOM 598 N CYS B 19 -7.002 0.958 1.855 1.00 0.00 N ATOM 599 CA CYS B 19 -8.008 -0.137 2.073 1.00 0.00 C ATOM 600 C CYS B 19 -8.468 -0.120 3.528 1.00 0.00 C ATOM 601 O CYS B 19 -9.019 -1.074 4.040 1.00 0.00 O ATOM 602 CB CYS B 19 -7.362 -1.483 1.716 1.00 0.00 C ATOM 603 SG CYS B 19 -6.988 -1.728 -0.037 1.00 0.00 S ATOM 0 H CYS B 19 -6.133 0.843 2.377 1.00 0.00 H new ATOM 0 HA CYS B 19 -8.880 0.015 1.437 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -6.437 -1.584 2.284 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -8.026 -2.283 2.043 1.00 0.00 H new ATOM 608 N GLY B 20 -8.203 1.017 4.111 1.00 0.00 N ATOM 609 CA GLY B 20 -8.522 1.361 5.517 1.00 0.00 C ATOM 610 C GLY B 20 -9.591 0.548 6.228 1.00 0.00 C ATOM 611 O GLY B 20 -9.291 -0.230 7.111 1.00 0.00 O ATOM 0 H GLY B 20 -7.738 1.780 3.618 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -7.602 1.282 6.097 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -8.826 2.407 5.543 1.00 0.00 H new ATOM 615 N GLU B 21 -10.807 0.764 5.808 1.00 0.00 N ATOM 616 CA GLU B 21 -11.970 0.039 6.418 1.00 0.00 C ATOM 617 C GLU B 21 -12.637 -0.907 5.409 1.00 0.00 C ATOM 618 O GLU B 21 -13.841 -1.069 5.370 1.00 0.00 O ATOM 619 CB GLU B 21 -12.989 1.092 6.943 1.00 0.00 C ATOM 620 CG GLU B 21 -13.646 1.935 5.810 1.00 0.00 C ATOM 621 CD GLU B 21 -12.634 2.762 4.991 1.00 0.00 C ATOM 622 OE1 GLU B 21 -11.950 3.563 5.605 1.00 0.00 O ATOM 623 OE2 GLU B 21 -12.598 2.550 3.787 1.00 0.00 O ATOM 0 H GLU B 21 -11.052 1.416 5.063 1.00 0.00 H new ATOM 0 HA GLU B 21 -11.614 -0.578 7.243 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -13.771 0.581 7.506 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -12.482 1.762 7.637 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -14.186 1.268 5.138 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -14.382 2.608 6.249 1.00 0.00 H new ATOM 630 N ARG B 22 -11.789 -1.511 4.623 1.00 0.00 N ATOM 631 CA ARG B 22 -12.220 -2.480 3.572 1.00 0.00 C ATOM 632 C ARG B 22 -11.695 -3.805 4.099 1.00 0.00 C ATOM 633 O ARG B 22 -12.393 -4.794 4.205 1.00 0.00 O ATOM 634 CB ARG B 22 -11.542 -2.179 2.205 1.00 0.00 C ATOM 635 CG ARG B 22 -11.751 -0.710 1.774 1.00 0.00 C ATOM 636 CD ARG B 22 -13.246 -0.346 1.767 1.00 0.00 C ATOM 637 NE ARG B 22 -13.343 1.054 1.250 1.00 0.00 N ATOM 638 CZ ARG B 22 -13.814 1.327 0.060 1.00 0.00 C ATOM 639 NH1 ARG B 22 -14.059 0.371 -0.796 1.00 0.00 N ATOM 640 NH2 ARG B 22 -14.018 2.577 -0.249 1.00 0.00 N ATOM 0 H ARG B 22 -10.780 -1.368 4.667 1.00 0.00 H new ATOM 0 HA ARG B 22 -13.296 -2.450 3.399 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -10.475 -2.390 2.274 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -11.949 -2.843 1.443 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -11.215 -0.048 2.454 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -11.330 -0.555 0.780 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -13.809 -1.032 1.134 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -13.667 -0.419 2.770 1.00 0.00 H new ATOM 0 HE ARG B 22 -13.032 1.822 1.845 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -13.883 -0.600 -0.540 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -14.426 0.596 -1.721 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -13.811 3.310 0.429 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -14.384 2.822 -1.169 1.00 0.00 H new