USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 294 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 USER MOD Single : A 9 SER OG : rot -18:sc= 0.653 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 X(o=0,f=0) 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= -4.55 K(o=-4.5,f=-5.1!) USER MOD Single : B 5 HIS : no HD1:sc= -6.35! C(o=-6.4!,f=-11!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 69:sc= -2.52! USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -4.248 3.101 -4.860 1.00 0.00 N ATOM 30 CA VAL A 3 -4.299 3.906 -6.109 1.00 0.00 C ATOM 31 C VAL A 3 -4.275 5.399 -5.768 1.00 0.00 C ATOM 32 O VAL A 3 -3.550 6.166 -6.364 1.00 0.00 O ATOM 33 CB VAL A 3 -5.587 3.578 -6.867 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.501 4.137 -8.287 1.00 0.00 C ATOM 35 CG2 VAL A 3 -5.769 2.059 -6.929 1.00 0.00 C ATOM 0 HA VAL A 3 -3.435 3.667 -6.728 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.436 4.027 -6.351 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.419 3.903 -8.826 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.370 5.218 -8.245 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.652 3.689 -8.804 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.686 1.824 -7.469 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.920 1.612 -7.445 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.831 1.658 -5.917 1.00 0.00 H new ATOM 45 N GLU A 4 -5.069 5.819 -4.821 1.00 0.00 N ATOM 46 CA GLU A 4 -5.096 7.267 -4.460 1.00 0.00 C ATOM 47 C GLU A 4 -3.784 7.673 -3.783 1.00 0.00 C ATOM 48 O GLU A 4 -3.530 8.841 -3.568 1.00 0.00 O ATOM 49 CB GLU A 4 -6.258 7.533 -3.501 1.00 0.00 C ATOM 50 CG GLU A 4 -7.569 7.086 -4.150 1.00 0.00 C ATOM 51 CD GLU A 4 -8.717 7.267 -3.155 1.00 0.00 C ATOM 52 OE1 GLU A 4 -8.611 8.142 -2.312 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.681 6.526 -3.252 1.00 0.00 O ATOM 0 H GLU A 4 -5.699 5.225 -4.282 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.223 7.852 -5.371 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.101 6.996 -2.566 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.305 8.594 -3.255 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.759 7.669 -5.051 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.499 6.042 -4.455 1.00 0.00 H new ATOM 60 N GLN A 5 -2.949 6.731 -3.435 1.00 0.00 N ATOM 61 CA GLN A 5 -1.671 7.097 -2.767 1.00 0.00 C ATOM 62 C GLN A 5 -0.526 7.116 -3.786 1.00 0.00 C ATOM 63 O GLN A 5 0.231 8.063 -3.854 1.00 0.00 O ATOM 64 CB GLN A 5 -1.365 6.089 -1.659 1.00 0.00 C ATOM 65 CG GLN A 5 -0.438 6.737 -0.632 1.00 0.00 C ATOM 66 CD GLN A 5 -0.748 6.183 0.760 1.00 0.00 C ATOM 67 OE1 GLN A 5 -0.274 5.126 1.125 1.00 0.00 O ATOM 68 NE2 GLN A 5 -1.530 6.858 1.556 1.00 0.00 N ATOM 0 H GLN A 5 -3.096 5.733 -3.583 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.769 8.092 -2.333 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.289 5.766 -1.180 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.896 5.199 -2.080 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.602 6.539 -0.890 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.568 7.819 -0.641 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.927 7.746 1.248 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.744 6.498 2.486 1.00 0.00 H new ATOM 77 N CYS A 6 -0.385 6.089 -4.580 1.00 0.00 N ATOM 78 CA CYS A 6 0.720 6.086 -5.580 1.00 0.00 C ATOM 79 C CYS A 6 0.283 6.877 -6.812 1.00 0.00 C ATOM 80 O CYS A 6 1.091 7.256 -7.637 1.00 0.00 O ATOM 81 CB CYS A 6 1.065 4.651 -5.980 1.00 0.00 C ATOM 82 SG CYS A 6 1.559 3.717 -4.510 1.00 0.00 S ATOM 0 H CYS A 6 -0.980 5.261 -4.580 1.00 0.00 H new ATOM 0 HA CYS A 6 1.605 6.548 -5.142 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.205 4.177 -6.453 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.872 4.650 -6.713 1.00 0.00 H new ATOM 87 N CYS A 7 -0.989 7.144 -6.940 1.00 0.00 N ATOM 88 CA CYS A 7 -1.466 7.927 -8.114 1.00 0.00 C ATOM 89 C CYS A 7 -1.536 9.403 -7.724 1.00 0.00 C ATOM 90 O CYS A 7 -1.643 10.274 -8.563 1.00 0.00 O ATOM 91 CB CYS A 7 -2.845 7.427 -8.555 1.00 0.00 C ATOM 92 SG CYS A 7 -3.318 8.224 -10.109 1.00 0.00 S ATOM 0 H CYS A 7 -1.715 6.855 -6.285 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.775 7.801 -8.948 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.826 6.345 -8.682 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.584 7.645 -7.784 1.00 0.00 H new ATOM 97 N THR A 8 -1.450 9.690 -6.453 1.00 0.00 N ATOM 98 CA THR A 8 -1.478 11.109 -6.005 1.00 0.00 C ATOM 99 C THR A 8 -0.035 11.606 -5.935 1.00 0.00 C ATOM 100 O THR A 8 0.245 12.782 -6.059 1.00 0.00 O ATOM 101 CB THR A 8 -2.126 11.204 -4.621 1.00 0.00 C ATOM 102 OG1 THR A 8 -2.303 12.570 -4.277 1.00 0.00 O ATOM 103 CG2 THR A 8 -1.228 10.529 -3.583 1.00 0.00 C ATOM 0 H THR A 8 -1.362 9.001 -5.706 1.00 0.00 H new ATOM 0 HA THR A 8 -2.057 11.716 -6.701 1.00 0.00 H new ATOM 0 HB THR A 8 -3.094 10.703 -4.640 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.719 12.633 -3.392 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.693 10.599 -2.599 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.092 9.480 -3.847 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.258 11.026 -3.562 1.00 0.00 H new ATOM 111 N SER A 9 0.883 10.697 -5.749 1.00 0.00 N ATOM 112 CA SER A 9 2.322 11.066 -5.679 1.00 0.00 C ATOM 113 C SER A 9 3.149 9.822 -6.006 1.00 0.00 C ATOM 114 O SER A 9 2.628 8.837 -6.490 1.00 0.00 O ATOM 115 CB SER A 9 2.662 11.556 -4.271 1.00 0.00 C ATOM 116 OG SER A 9 1.802 12.635 -3.929 1.00 0.00 O ATOM 0 H SER A 9 0.692 9.701 -5.641 1.00 0.00 H new ATOM 0 HA SER A 9 2.542 11.863 -6.389 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.548 10.744 -3.553 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.703 11.877 -4.227 1.00 0.00 H new ATOM 0 HG SER A 9 1.394 12.999 -4.742 1.00 0.00 H new ATOM 122 N ILE A 10 4.425 9.845 -5.747 1.00 0.00 N ATOM 123 CA ILE A 10 5.255 8.646 -6.052 1.00 0.00 C ATOM 124 C ILE A 10 5.495 7.849 -4.769 1.00 0.00 C ATOM 125 O ILE A 10 6.122 8.321 -3.841 1.00 0.00 O ATOM 126 CB ILE A 10 6.596 9.077 -6.647 1.00 0.00 C ATOM 127 CG1 ILE A 10 6.348 9.802 -7.981 1.00 0.00 C ATOM 128 CG2 ILE A 10 7.463 7.834 -6.872 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.581 9.689 -8.888 1.00 0.00 C ATOM 0 H ILE A 10 4.927 10.634 -5.341 1.00 0.00 H new ATOM 0 HA ILE A 10 4.729 8.022 -6.774 1.00 0.00 H new ATOM 0 HB ILE A 10 7.111 9.755 -5.966 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.480 9.371 -8.481 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.120 10.852 -7.795 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.422 8.131 -7.296 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.628 7.329 -5.921 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.956 7.157 -7.559 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.390 10.207 -9.828 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.440 10.142 -8.392 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.790 8.638 -9.089 1.00 0.00 H new ATOM 141 N CYS A 11 5.003 6.641 -4.709 1.00 0.00 N ATOM 142 CA CYS A 11 5.207 5.814 -3.487 1.00 0.00 C ATOM 143 C CYS A 11 6.353 4.829 -3.731 1.00 0.00 C ATOM 144 O CYS A 11 7.278 5.111 -4.468 1.00 0.00 O ATOM 145 CB CYS A 11 3.922 5.044 -3.166 1.00 0.00 C ATOM 146 SG CYS A 11 3.575 3.858 -4.490 1.00 0.00 S ATOM 0 H CYS A 11 4.469 6.192 -5.453 1.00 0.00 H new ATOM 0 HA CYS A 11 5.455 6.460 -2.645 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.027 4.522 -2.215 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.088 5.738 -3.058 1.00 0.00 H new ATOM 151 N SER A 12 6.308 3.678 -3.117 1.00 0.00 N ATOM 152 CA SER A 12 7.404 2.687 -3.317 1.00 0.00 C ATOM 153 C SER A 12 6.808 1.307 -3.602 1.00 0.00 C ATOM 154 O SER A 12 5.802 0.922 -3.037 1.00 0.00 O ATOM 155 CB SER A 12 8.266 2.619 -2.057 1.00 0.00 C ATOM 156 OG SER A 12 7.510 3.082 -0.945 1.00 0.00 O ATOM 0 H SER A 12 5.562 3.381 -2.487 1.00 0.00 H new ATOM 0 HA SER A 12 8.018 2.996 -4.163 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.598 1.595 -1.885 1.00 0.00 H new ATOM 0 HB3 SER A 12 9.161 3.228 -2.182 1.00 0.00 H new ATOM 0 HG SER A 12 8.060 3.038 -0.135 1.00 0.00 H new ATOM 162 N LEU A 13 7.426 0.555 -4.470 1.00 0.00 N ATOM 163 CA LEU A 13 6.899 -0.801 -4.788 1.00 0.00 C ATOM 164 C LEU A 13 6.905 -1.654 -3.517 1.00 0.00 C ATOM 165 O LEU A 13 6.286 -2.697 -3.457 1.00 0.00 O ATOM 166 CB LEU A 13 7.776 -1.457 -5.854 1.00 0.00 C ATOM 167 CG LEU A 13 9.242 -1.142 -5.571 1.00 0.00 C ATOM 168 CD1 LEU A 13 10.029 -2.447 -5.490 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.805 -0.276 -6.700 1.00 0.00 C ATOM 0 H LEU A 13 8.273 0.821 -4.973 1.00 0.00 H new ATOM 0 HA LEU A 13 5.880 -0.718 -5.167 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.619 -2.536 -5.856 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.499 -1.092 -6.843 1.00 0.00 H new ATOM 0 HG LEU A 13 9.326 -0.604 -4.627 1.00 0.00 H new ATOM 0 HD11 LEU A 13 11.077 -2.228 -5.288 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.626 -3.065 -4.688 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.946 -2.981 -6.436 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.852 -0.051 -6.498 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.725 -0.813 -7.645 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.239 0.654 -6.762 1.00 0.00 H new ATOM 181 N TYR A 14 7.589 -1.211 -2.493 1.00 0.00 N ATOM 182 CA TYR A 14 7.615 -1.991 -1.227 1.00 0.00 C ATOM 183 C TYR A 14 6.210 -2.001 -0.650 1.00 0.00 C ATOM 184 O TYR A 14 5.702 -3.017 -0.220 1.00 0.00 O ATOM 185 CB TYR A 14 8.577 -1.333 -0.234 1.00 0.00 C ATOM 186 CG TYR A 14 9.934 -1.998 -0.325 1.00 0.00 C ATOM 187 CD1 TYR A 14 10.140 -3.262 0.246 1.00 0.00 C ATOM 188 CD2 TYR A 14 10.992 -1.349 -0.981 1.00 0.00 C ATOM 189 CE1 TYR A 14 11.397 -3.874 0.164 1.00 0.00 C ATOM 190 CE2 TYR A 14 12.249 -1.962 -1.063 1.00 0.00 C ATOM 191 CZ TYR A 14 12.452 -3.224 -0.492 1.00 0.00 C ATOM 192 OH TYR A 14 13.691 -3.826 -0.572 1.00 0.00 O ATOM 0 H TYR A 14 8.128 -0.345 -2.482 1.00 0.00 H new ATOM 0 HA TYR A 14 7.953 -3.010 -1.417 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.667 -0.269 -0.450 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.185 -1.420 0.779 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.328 -3.765 0.750 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.837 -0.376 -1.423 1.00 0.00 H new ATOM 0 HE1 TYR A 14 11.554 -4.847 0.606 1.00 0.00 H new ATOM 0 HE2 TYR A 14 13.062 -1.461 -1.567 1.00 0.00 H new ATOM 0 HH TYR A 14 14.308 -3.241 -1.060 1.00 0.00 H new ATOM 202 N GLN A 15 5.570 -0.871 -0.668 1.00 0.00 N ATOM 203 CA GLN A 15 4.180 -0.799 -0.155 1.00 0.00 C ATOM 204 C GLN A 15 3.265 -1.469 -1.178 1.00 0.00 C ATOM 205 O GLN A 15 2.153 -1.859 -0.881 1.00 0.00 O ATOM 206 CB GLN A 15 3.771 0.666 0.030 1.00 0.00 C ATOM 207 CG GLN A 15 4.662 1.316 1.090 1.00 0.00 C ATOM 208 CD GLN A 15 4.060 2.660 1.507 1.00 0.00 C ATOM 209 OE1 GLN A 15 3.201 2.713 2.364 1.00 0.00 O ATOM 210 NE2 GLN A 15 4.479 3.754 0.933 1.00 0.00 N ATOM 0 H GLN A 15 5.951 0.009 -1.017 1.00 0.00 H new ATOM 0 HA GLN A 15 4.104 -1.304 0.808 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.862 1.202 -0.915 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.725 0.727 0.332 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.752 0.661 1.957 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.668 1.462 0.695 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.200 3.708 0.213 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.085 4.655 1.204 1.00 0.00 H new ATOM 219 N LEU A 16 3.743 -1.614 -2.387 1.00 0.00 N ATOM 220 CA LEU A 16 2.937 -2.267 -3.450 1.00 0.00 C ATOM 221 C LEU A 16 2.844 -3.764 -3.153 1.00 0.00 C ATOM 222 O LEU A 16 1.982 -4.458 -3.653 1.00 0.00 O ATOM 223 CB LEU A 16 3.641 -2.063 -4.791 1.00 0.00 C ATOM 224 CG LEU A 16 3.091 -0.818 -5.488 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.799 -0.633 -6.832 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.589 -0.986 -5.721 1.00 0.00 C ATOM 0 H LEU A 16 4.669 -1.303 -2.682 1.00 0.00 H new ATOM 0 HA LEU A 16 1.936 -1.836 -3.484 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.715 -1.958 -4.635 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.495 -2.938 -5.424 1.00 0.00 H new ATOM 0 HG LEU A 16 3.265 0.057 -4.862 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.408 0.254 -7.330 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.870 -0.514 -6.666 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.624 -1.508 -7.459 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.196 -0.099 -6.218 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.414 -1.860 -6.348 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.085 -1.119 -4.764 1.00 0.00 H new ATOM 238 N GLU A 17 3.737 -4.260 -2.344 1.00 0.00 N ATOM 239 CA GLU A 17 3.725 -5.711 -2.006 1.00 0.00 C ATOM 240 C GLU A 17 2.596 -5.998 -1.018 1.00 0.00 C ATOM 241 O GLU A 17 2.113 -7.109 -0.912 1.00 0.00 O ATOM 242 CB GLU A 17 5.068 -6.088 -1.375 1.00 0.00 C ATOM 243 CG GLU A 17 6.207 -5.539 -2.234 1.00 0.00 C ATOM 244 CD GLU A 17 7.117 -6.687 -2.673 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.879 -7.162 -1.847 1.00 0.00 O ATOM 246 OE2 GLU A 17 7.035 -7.073 -3.827 1.00 0.00 O ATOM 0 H GLU A 17 4.479 -3.720 -1.899 1.00 0.00 H new ATOM 0 HA GLU A 17 3.566 -6.298 -2.911 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.133 -5.684 -0.365 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.151 -7.172 -1.291 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.803 -5.027 -3.108 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.780 -4.803 -1.670 1.00 0.00 H new ATOM 253 N ASN A 18 2.164 -5.001 -0.300 1.00 0.00 N ATOM 254 CA ASN A 18 1.063 -5.209 0.679 1.00 0.00 C ATOM 255 C ASN A 18 -0.270 -5.325 -0.067 1.00 0.00 C ATOM 256 O ASN A 18 -1.316 -5.473 0.534 1.00 0.00 O ATOM 257 CB ASN A 18 1.012 -4.021 1.642 1.00 0.00 C ATOM 258 CG ASN A 18 1.696 -4.400 2.956 1.00 0.00 C ATOM 259 OD1 ASN A 18 1.040 -4.748 3.919 1.00 0.00 O ATOM 260 ND2 ASN A 18 2.998 -4.349 3.040 1.00 0.00 N ATOM 0 H ASN A 18 2.527 -4.049 -0.349 1.00 0.00 H new ATOM 0 HA ASN A 18 1.241 -6.126 1.241 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.507 -3.158 1.198 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.023 -3.734 1.828 1.00 0.00 H new ATOM 0 HD21 ASN A 18 3.463 -4.601 3.912 1.00 0.00 H new ATOM 0 HD22 ASN A 18 3.550 -4.057 2.233 1.00 0.00 H new ATOM 267 N TYR A 19 -0.243 -5.262 -1.372 1.00 0.00 N ATOM 268 CA TYR A 19 -1.501 -5.372 -2.154 1.00 0.00 C ATOM 269 C TYR A 19 -1.440 -6.633 -3.014 1.00 0.00 C ATOM 270 O TYR A 19 -2.019 -6.702 -4.081 1.00 0.00 O ATOM 271 CB TYR A 19 -1.644 -4.143 -3.051 1.00 0.00 C ATOM 272 CG TYR A 19 -1.584 -2.897 -2.201 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.388 -2.789 -1.059 1.00 0.00 C ATOM 274 CD2 TYR A 19 -0.722 -1.849 -2.553 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.332 -1.634 -0.268 1.00 0.00 C ATOM 276 CE2 TYR A 19 -0.665 -0.693 -1.761 1.00 0.00 C ATOM 277 CZ TYR A 19 -1.471 -0.586 -0.620 1.00 0.00 C ATOM 278 OH TYR A 19 -1.417 0.553 0.158 1.00 0.00 O ATOM 0 H TYR A 19 0.602 -5.138 -1.929 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.357 -5.429 -1.481 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.849 -4.128 -3.796 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.589 -4.182 -3.594 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.052 -3.597 -0.788 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.102 -1.932 -3.434 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.952 -1.551 0.612 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.000 0.114 -2.030 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.769 1.180 -0.225 1.00 0.00 H new ATOM 288 N CYS A 20 -0.734 -7.631 -2.557 1.00 0.00 N ATOM 289 CA CYS A 20 -0.623 -8.889 -3.344 1.00 0.00 C ATOM 290 C CYS A 20 -1.781 -9.826 -2.986 1.00 0.00 C ATOM 291 O CYS A 20 -2.888 -9.666 -3.463 1.00 0.00 O ATOM 292 CB CYS A 20 0.713 -9.561 -3.027 1.00 0.00 C ATOM 293 SG CYS A 20 2.056 -8.590 -3.751 1.00 0.00 S ATOM 0 H CYS A 20 -0.229 -7.628 -1.671 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.671 -8.663 -4.409 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.847 -9.640 -1.948 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.727 -10.576 -3.425 1.00 0.00 H new ATOM 298 N ASN A 21 -1.542 -10.803 -2.156 1.00 0.00 N ATOM 299 CA ASN A 21 -2.634 -11.743 -1.778 1.00 0.00 C ATOM 300 C ASN A 21 -2.510 -12.100 -0.295 1.00 0.00 C ATOM 301 O ASN A 21 -1.391 -12.250 0.166 1.00 0.00 O ATOM 302 CB ASN A 21 -2.524 -13.016 -2.621 1.00 0.00 C ATOM 303 CG ASN A 21 -3.397 -12.880 -3.869 1.00 0.00 C ATOM 304 OD1 ASN A 21 -3.731 -11.783 -4.275 1.00 0.00 O ATOM 305 ND2 ASN A 21 -3.785 -13.954 -4.500 1.00 0.00 N ATOM 306 OXT ASN A 21 -3.537 -12.219 0.353 1.00 0.00 O ATOM 0 H ASN A 21 -0.638 -10.991 -1.723 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.600 -11.270 -1.957 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.486 -13.186 -2.907 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.839 -13.880 -2.036 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.368 -13.873 -5.333 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.505 -14.874 -4.160 1.00 0.00 H new ATOM 383 N HIS B 5 5.747 8.121 -11.540 1.00 0.00 N ATOM 384 CA HIS B 5 4.399 8.193 -10.911 1.00 0.00 C ATOM 385 C HIS B 5 3.606 6.922 -11.233 1.00 0.00 C ATOM 386 O HIS B 5 3.609 6.440 -12.348 1.00 0.00 O ATOM 387 CB HIS B 5 3.660 9.416 -11.454 1.00 0.00 C ATOM 388 CG HIS B 5 2.415 9.652 -10.646 1.00 0.00 C ATOM 389 ND1 HIS B 5 2.373 9.382 -9.295 1.00 0.00 N ATOM 390 CD2 HIS B 5 1.187 10.131 -11.008 1.00 0.00 C ATOM 391 CE1 HIS B 5 1.138 9.699 -8.880 1.00 0.00 C ATOM 392 NE2 HIS B 5 0.378 10.162 -9.894 1.00 0.00 N ATOM 0 HA HIS B 5 4.504 8.278 -9.829 1.00 0.00 H new ATOM 0 HB2 HIS B 5 4.306 10.293 -11.410 1.00 0.00 H new ATOM 0 HB3 HIS B 5 3.402 9.262 -12.502 1.00 0.00 H new ATOM 0 HD2 HIS B 5 0.899 10.435 -12.003 1.00 0.00 H new ATOM 0 HE1 HIS B 5 0.795 9.596 -7.861 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -0.593 10.471 -9.846 1.00 0.00 H new ATOM 400 N LEU B 6 2.921 6.380 -10.260 1.00 0.00 N ATOM 401 CA LEU B 6 2.122 5.143 -10.504 1.00 0.00 C ATOM 402 C LEU B 6 0.634 5.490 -10.455 1.00 0.00 C ATOM 403 O LEU B 6 0.154 6.051 -9.492 1.00 0.00 O ATOM 404 CB LEU B 6 2.433 4.106 -9.421 1.00 0.00 C ATOM 405 CG LEU B 6 3.790 3.461 -9.697 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.706 2.617 -10.970 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.844 4.552 -9.879 1.00 0.00 C ATOM 0 H LEU B 6 2.880 6.741 -9.307 1.00 0.00 H new ATOM 0 HA LEU B 6 2.376 4.733 -11.481 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.439 4.581 -8.440 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.655 3.343 -9.401 1.00 0.00 H new ATOM 0 HG LEU B 6 4.066 2.824 -8.857 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.675 2.157 -11.166 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.954 1.838 -10.841 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.429 3.253 -11.811 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.813 4.093 -10.076 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.567 5.189 -10.719 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.905 5.154 -8.972 1.00 0.00 H new ATOM 419 N CYS B 7 -0.104 5.166 -11.483 1.00 0.00 N ATOM 420 CA CYS B 7 -1.558 5.495 -11.479 1.00 0.00 C ATOM 421 C CYS B 7 -2.358 4.335 -12.104 1.00 0.00 C ATOM 422 O CYS B 7 -2.575 3.319 -11.477 1.00 0.00 O ATOM 423 CB CYS B 7 -1.777 6.786 -12.281 1.00 0.00 C ATOM 424 SG CYS B 7 -1.621 8.226 -11.198 1.00 0.00 S ATOM 0 H CYS B 7 0.235 4.691 -12.320 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.903 5.641 -10.455 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.049 6.849 -13.089 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.765 6.774 -12.742 1.00 0.00 H new ATOM 429 N GLY B 8 -2.807 4.471 -13.326 1.00 0.00 N ATOM 430 CA GLY B 8 -3.590 3.370 -13.956 1.00 0.00 C ATOM 431 C GLY B 8 -2.656 2.220 -14.334 1.00 0.00 C ATOM 432 O GLY B 8 -2.092 1.558 -13.485 1.00 0.00 O ATOM 0 H GLY B 8 -2.665 5.294 -13.911 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.357 3.016 -13.267 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.105 3.739 -14.843 1.00 0.00 H new ATOM 436 N SER B 9 -2.492 1.972 -15.605 1.00 0.00 N ATOM 437 CA SER B 9 -1.600 0.860 -16.042 1.00 0.00 C ATOM 438 C SER B 9 -0.253 0.967 -15.328 1.00 0.00 C ATOM 439 O SER B 9 0.433 -0.014 -15.127 1.00 0.00 O ATOM 440 CB SER B 9 -1.385 0.943 -17.554 1.00 0.00 C ATOM 441 OG SER B 9 -2.584 0.570 -18.220 1.00 0.00 O ATOM 0 H SER B 9 -2.938 2.492 -16.361 1.00 0.00 H new ATOM 0 HA SER B 9 -2.064 -0.094 -15.792 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.098 1.956 -17.837 1.00 0.00 H new ATOM 0 HB3 SER B 9 -0.569 0.285 -17.854 1.00 0.00 H new ATOM 0 HG SER B 9 -2.450 0.624 -19.189 1.00 0.00 H new ATOM 447 N ASP B 10 0.133 2.151 -14.940 1.00 0.00 N ATOM 448 CA ASP B 10 1.436 2.312 -14.237 1.00 0.00 C ATOM 449 C ASP B 10 1.368 1.619 -12.874 1.00 0.00 C ATOM 450 O ASP B 10 2.149 0.735 -12.579 1.00 0.00 O ATOM 451 CB ASP B 10 1.735 3.801 -14.047 1.00 0.00 C ATOM 452 CG ASP B 10 2.567 4.311 -15.225 1.00 0.00 C ATOM 453 OD1 ASP B 10 3.367 3.545 -15.737 1.00 0.00 O ATOM 454 OD2 ASP B 10 2.391 5.460 -15.594 1.00 0.00 O ATOM 0 H ASP B 10 -0.396 3.012 -15.079 1.00 0.00 H new ATOM 0 HA ASP B 10 2.230 1.860 -14.832 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.804 4.363 -13.976 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.274 3.958 -13.113 1.00 0.00 H new ATOM 459 N LEU B 11 0.442 2.007 -12.036 1.00 0.00 N ATOM 460 CA LEU B 11 0.336 1.358 -10.697 1.00 0.00 C ATOM 461 C LEU B 11 -0.033 -0.118 -10.882 1.00 0.00 C ATOM 462 O LEU B 11 0.345 -0.968 -10.100 1.00 0.00 O ATOM 463 CB LEU B 11 -0.751 2.059 -9.866 1.00 0.00 C ATOM 464 CG LEU B 11 -0.307 2.236 -8.402 1.00 0.00 C ATOM 465 CD1 LEU B 11 -1.539 2.208 -7.494 1.00 0.00 C ATOM 466 CD2 LEU B 11 0.636 1.108 -7.979 1.00 0.00 C ATOM 0 H LEU B 11 -0.242 2.741 -12.220 1.00 0.00 H new ATOM 0 HA LEU B 11 1.291 1.436 -10.177 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.973 3.033 -10.301 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.672 1.476 -9.901 1.00 0.00 H new ATOM 0 HG LEU B 11 0.215 3.189 -8.313 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.229 2.333 -6.456 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.214 3.018 -7.771 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.053 1.253 -7.607 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.936 1.255 -6.941 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.125 0.150 -8.077 1.00 0.00 H new ATOM 0 HD23 LEU B 11 1.520 1.114 -8.617 1.00 0.00 H new ATOM 478 N VAL B 12 -0.765 -0.431 -11.917 1.00 0.00 N ATOM 479 CA VAL B 12 -1.151 -1.850 -12.150 1.00 0.00 C ATOM 480 C VAL B 12 0.074 -2.633 -12.624 1.00 0.00 C ATOM 481 O VAL B 12 0.525 -3.549 -11.967 1.00 0.00 O ATOM 482 CB VAL B 12 -2.247 -1.908 -13.217 1.00 0.00 C ATOM 483 CG1 VAL B 12 -2.350 -3.328 -13.782 1.00 0.00 C ATOM 484 CG2 VAL B 12 -3.587 -1.517 -12.593 1.00 0.00 C ATOM 0 H VAL B 12 -1.111 0.234 -12.609 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.525 -2.288 -11.225 1.00 0.00 H new ATOM 0 HB VAL B 12 -1.998 -1.216 -14.022 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.132 -3.362 -14.541 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.397 -3.611 -14.230 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.594 -4.023 -12.978 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.368 -1.558 -13.352 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.829 -2.209 -11.786 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.521 -0.505 -12.195 1.00 0.00 H new ATOM 494 N GLU B 13 0.616 -2.279 -13.760 1.00 0.00 N ATOM 495 CA GLU B 13 1.811 -3.005 -14.269 1.00 0.00 C ATOM 496 C GLU B 13 2.786 -3.224 -13.111 1.00 0.00 C ATOM 497 O GLU B 13 3.548 -4.168 -13.096 1.00 0.00 O ATOM 498 CB GLU B 13 2.488 -2.177 -15.364 1.00 0.00 C ATOM 499 CG GLU B 13 1.656 -2.248 -16.646 1.00 0.00 C ATOM 500 CD GLU B 13 2.588 -2.283 -17.859 1.00 0.00 C ATOM 501 OE1 GLU B 13 3.707 -1.814 -17.736 1.00 0.00 O ATOM 502 OE2 GLU B 13 2.165 -2.776 -18.892 1.00 0.00 O ATOM 0 H GLU B 13 0.282 -1.520 -14.354 1.00 0.00 H new ATOM 0 HA GLU B 13 1.511 -3.966 -14.686 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.590 -1.141 -15.041 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.494 -2.553 -15.550 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.025 -3.136 -16.634 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.992 -1.386 -16.709 1.00 0.00 H new ATOM 509 N ALA B 14 2.754 -2.358 -12.134 1.00 0.00 N ATOM 510 CA ALA B 14 3.666 -2.515 -10.968 1.00 0.00 C ATOM 511 C ALA B 14 3.261 -3.765 -10.184 1.00 0.00 C ATOM 512 O ALA B 14 4.006 -4.721 -10.094 1.00 0.00 O ATOM 513 CB ALA B 14 3.553 -1.286 -10.065 1.00 0.00 C ATOM 0 H ALA B 14 2.135 -1.549 -12.094 1.00 0.00 H new ATOM 0 HA ALA B 14 4.695 -2.615 -11.314 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.220 -1.400 -9.211 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.832 -0.395 -10.627 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.526 -1.187 -9.713 1.00 0.00 H new ATOM 519 N LEU B 15 2.081 -3.771 -9.624 1.00 0.00 N ATOM 520 CA LEU B 15 1.632 -4.967 -8.859 1.00 0.00 C ATOM 521 C LEU B 15 1.935 -6.225 -9.675 1.00 0.00 C ATOM 522 O LEU B 15 2.467 -7.196 -9.172 1.00 0.00 O ATOM 523 CB LEU B 15 0.126 -4.873 -8.610 1.00 0.00 C ATOM 524 CG LEU B 15 -0.158 -3.758 -7.604 1.00 0.00 C ATOM 525 CD1 LEU B 15 -1.551 -3.181 -7.862 1.00 0.00 C ATOM 526 CD2 LEU B 15 -0.098 -4.325 -6.185 1.00 0.00 C ATOM 0 H LEU B 15 1.412 -3.002 -9.664 1.00 0.00 H new ATOM 0 HA LEU B 15 2.156 -5.013 -7.904 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.396 -4.674 -9.546 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.250 -5.823 -8.231 1.00 0.00 H new ATOM 0 HG LEU B 15 0.588 -2.971 -7.714 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.754 -2.386 -7.145 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.596 -2.778 -8.874 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.297 -3.968 -7.752 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.300 -3.530 -5.467 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.844 -5.112 -6.076 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.894 -4.738 -6.000 1.00 0.00 H new ATOM 538 N TYR B 16 1.596 -6.210 -10.934 1.00 0.00 N ATOM 539 CA TYR B 16 1.854 -7.394 -11.800 1.00 0.00 C ATOM 540 C TYR B 16 3.306 -7.853 -11.636 1.00 0.00 C ATOM 541 O TYR B 16 3.577 -9.015 -11.407 1.00 0.00 O ATOM 542 CB TYR B 16 1.610 -7.009 -13.262 1.00 0.00 C ATOM 543 CG TYR B 16 0.312 -7.626 -13.737 1.00 0.00 C ATOM 544 CD1 TYR B 16 0.196 -9.019 -13.855 1.00 0.00 C ATOM 545 CD2 TYR B 16 -0.777 -6.805 -14.063 1.00 0.00 C ATOM 546 CE1 TYR B 16 -1.005 -9.589 -14.298 1.00 0.00 C ATOM 547 CE2 TYR B 16 -1.979 -7.376 -14.505 1.00 0.00 C ATOM 548 CZ TYR B 16 -2.092 -8.767 -14.622 1.00 0.00 C ATOM 549 OH TYR B 16 -3.274 -9.329 -15.058 1.00 0.00 O ATOM 0 H TYR B 16 1.148 -5.423 -11.403 1.00 0.00 H new ATOM 0 HA TYR B 16 1.186 -8.205 -11.511 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.567 -5.924 -13.361 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.437 -7.353 -13.883 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.034 -9.653 -13.604 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.690 -5.732 -13.974 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -1.093 -10.662 -14.390 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.818 -6.743 -14.755 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.926 -8.620 -15.239 1.00 0.00 H new ATOM 559 N LEU B 17 4.243 -6.952 -11.758 1.00 0.00 N ATOM 560 CA LEU B 17 5.676 -7.340 -11.619 1.00 0.00 C ATOM 561 C LEU B 17 6.077 -7.335 -10.142 1.00 0.00 C ATOM 562 O LEU B 17 7.215 -7.588 -9.799 1.00 0.00 O ATOM 563 CB LEU B 17 6.549 -6.345 -12.385 1.00 0.00 C ATOM 564 CG LEU B 17 7.525 -7.106 -13.283 1.00 0.00 C ATOM 565 CD1 LEU B 17 8.355 -8.069 -12.433 1.00 0.00 C ATOM 566 CD2 LEU B 17 6.739 -7.900 -14.328 1.00 0.00 C ATOM 0 H LEU B 17 4.078 -5.964 -11.948 1.00 0.00 H new ATOM 0 HA LEU B 17 5.816 -8.342 -12.025 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.924 -5.685 -12.987 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.098 -5.714 -11.686 1.00 0.00 H new ATOM 0 HG LEU B 17 8.187 -6.399 -13.783 1.00 0.00 H new ATOM 0 HD11 LEU B 17 9.051 -8.612 -13.073 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.913 -7.506 -11.685 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.693 -8.777 -11.934 1.00 0.00 H new ATOM 0 HD21 LEU B 17 7.433 -8.443 -14.970 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.079 -8.607 -13.826 1.00 0.00 H new ATOM 0 HD23 LEU B 17 6.145 -7.216 -14.934 1.00 0.00 H new ATOM 578 N VAL B 18 5.156 -7.051 -9.264 1.00 0.00 N ATOM 579 CA VAL B 18 5.492 -7.032 -7.814 1.00 0.00 C ATOM 580 C VAL B 18 5.127 -8.379 -7.190 1.00 0.00 C ATOM 581 O VAL B 18 5.960 -9.060 -6.622 1.00 0.00 O ATOM 582 CB VAL B 18 4.698 -5.925 -7.123 1.00 0.00 C ATOM 583 CG1 VAL B 18 4.941 -5.988 -5.617 1.00 0.00 C ATOM 584 CG2 VAL B 18 5.149 -4.566 -7.658 1.00 0.00 C ATOM 0 H VAL B 18 4.185 -6.831 -9.488 1.00 0.00 H new ATOM 0 HA VAL B 18 6.559 -6.849 -7.691 1.00 0.00 H new ATOM 0 HB VAL B 18 3.635 -6.059 -7.324 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.375 -5.198 -5.124 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.619 -6.957 -5.237 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.003 -5.854 -5.414 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.583 -3.775 -7.166 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.212 -4.431 -7.457 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.974 -4.522 -8.733 1.00 0.00 H new ATOM 594 N CYS B 19 3.886 -8.765 -7.286 1.00 0.00 N ATOM 595 CA CYS B 19 3.459 -10.064 -6.694 1.00 0.00 C ATOM 596 C CYS B 19 3.768 -11.204 -7.668 1.00 0.00 C ATOM 597 O CYS B 19 4.606 -12.045 -7.406 1.00 0.00 O ATOM 598 CB CYS B 19 1.957 -10.020 -6.409 1.00 0.00 C ATOM 599 SG CYS B 19 1.534 -8.413 -5.693 1.00 0.00 S ATOM 0 H CYS B 19 3.147 -8.236 -7.750 1.00 0.00 H new ATOM 0 HA CYS B 19 4.001 -10.235 -5.764 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.395 -10.181 -7.329 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.681 -10.821 -5.723 1.00 0.00 H new ATOM 604 N GLY B 20 3.101 -11.244 -8.788 1.00 0.00 N ATOM 605 CA GLY B 20 3.364 -12.335 -9.771 1.00 0.00 C ATOM 606 C GLY B 20 2.943 -13.677 -9.169 1.00 0.00 C ATOM 607 O GLY B 20 1.975 -14.280 -9.588 1.00 0.00 O ATOM 0 H GLY B 20 2.387 -10.571 -9.066 1.00 0.00 H new ATOM 0 HA2 GLY B 20 2.813 -12.149 -10.693 1.00 0.00 H new ATOM 0 HA3 GLY B 20 4.422 -12.357 -10.031 1.00 0.00 H new ATOM 611 N GLU B 21 3.664 -14.152 -8.190 1.00 0.00 N ATOM 612 CA GLU B 21 3.304 -15.455 -7.563 1.00 0.00 C ATOM 613 C GLU B 21 2.014 -15.294 -6.758 1.00 0.00 C ATOM 614 O GLU B 21 0.953 -15.713 -7.177 1.00 0.00 O ATOM 615 CB GLU B 21 4.433 -15.905 -6.632 1.00 0.00 C ATOM 616 CG GLU B 21 5.100 -17.156 -7.205 1.00 0.00 C ATOM 617 CD GLU B 21 6.561 -17.207 -6.756 1.00 0.00 C ATOM 618 OE1 GLU B 21 7.375 -16.545 -7.379 1.00 0.00 O ATOM 619 OE2 GLU B 21 6.841 -17.907 -5.797 1.00 0.00 O ATOM 0 H GLU B 21 4.487 -13.694 -7.798 1.00 0.00 H new ATOM 0 HA GLU B 21 3.156 -16.203 -8.342 1.00 0.00 H new ATOM 0 HB2 GLU B 21 5.167 -15.107 -6.522 1.00 0.00 H new ATOM 0 HB3 GLU B 21 4.037 -16.114 -5.638 1.00 0.00 H new ATOM 0 HG2 GLU B 21 4.573 -18.049 -6.867 1.00 0.00 H new ATOM 0 HG3 GLU B 21 5.043 -17.145 -8.293 1.00 0.00 H new ATOM 626 N ARG B 22 2.097 -14.689 -5.606 1.00 0.00 N ATOM 627 CA ARG B 22 0.875 -14.500 -4.774 1.00 0.00 C ATOM 628 C ARG B 22 -0.229 -13.876 -5.628 1.00 0.00 C ATOM 629 O ARG B 22 -1.403 -14.053 -5.370 1.00 0.00 O ATOM 630 CB ARG B 22 1.197 -13.571 -3.602 1.00 0.00 C ATOM 631 CG ARG B 22 0.975 -14.313 -2.283 1.00 0.00 C ATOM 632 CD ARG B 22 2.209 -14.149 -1.393 1.00 0.00 C ATOM 633 NE ARG B 22 1.987 -14.854 -0.100 1.00 0.00 N ATOM 634 CZ ARG B 22 2.445 -14.341 1.010 1.00 0.00 C ATOM 635 NH1 ARG B 22 3.396 -13.448 0.972 1.00 0.00 N ATOM 636 NH2 ARG B 22 1.950 -14.718 2.158 1.00 0.00 N ATOM 0 H ARG B 22 2.958 -14.317 -5.204 1.00 0.00 H new ATOM 0 HA ARG B 22 0.540 -15.465 -4.393 1.00 0.00 H new ATOM 0 HB2 ARG B 22 2.230 -13.229 -3.669 1.00 0.00 H new ATOM 0 HB3 ARG B 22 0.564 -12.684 -3.643 1.00 0.00 H new ATOM 0 HG2 ARG B 22 0.093 -13.921 -1.776 1.00 0.00 H new ATOM 0 HG3 ARG B 22 0.789 -15.370 -2.474 1.00 0.00 H new ATOM 0 HD2 ARG B 22 3.088 -14.554 -1.894 1.00 0.00 H new ATOM 0 HD3 ARG B 22 2.403 -13.092 -1.214 1.00 0.00 H new ATOM 0 HE ARG B 22 1.477 -15.737 -0.082 1.00 0.00 H new ATOM 0 HH11 ARG B 22 3.781 -13.151 0.075 1.00 0.00 H new ATOM 0 HH12 ARG B 22 3.754 -13.047 1.839 1.00 0.00 H new ATOM 0 HH21 ARG B 22 1.205 -15.414 2.188 1.00 0.00 H new ATOM 0 HH22 ARG B 22 2.309 -14.317 3.024 1.00 0.00 H new ATOM 650 N GLY B 23 0.137 -13.144 -6.644 1.00 0.00 N ATOM 651 CA GLY B 23 -0.890 -12.507 -7.513 1.00 0.00 C ATOM 652 C GLY B 23 -1.323 -11.178 -6.893 1.00 0.00 C ATOM 653 O GLY B 23 -0.665 -10.645 -6.023 1.00 0.00 O ATOM 0 H GLY B 23 1.104 -12.960 -6.910 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -0.486 -12.341 -8.512 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -1.750 -13.167 -7.623 1.00 0.00 H new ATOM 657 N PHE B 24 -2.431 -10.645 -7.328 1.00 0.00 N ATOM 658 CA PHE B 24 -2.912 -9.350 -6.759 1.00 0.00 C ATOM 659 C PHE B 24 -4.175 -8.902 -7.506 1.00 0.00 C ATOM 660 O PHE B 24 -4.464 -9.366 -8.590 1.00 0.00 O ATOM 661 CB PHE B 24 -1.799 -8.283 -6.875 1.00 0.00 C ATOM 662 CG PHE B 24 -1.996 -7.413 -8.113 1.00 0.00 C ATOM 663 CD1 PHE B 24 -1.563 -7.864 -9.369 1.00 0.00 C ATOM 664 CD2 PHE B 24 -2.617 -6.153 -8.004 1.00 0.00 C ATOM 665 CE1 PHE B 24 -1.746 -7.067 -10.506 1.00 0.00 C ATOM 666 CE2 PHE B 24 -2.798 -5.360 -9.144 1.00 0.00 C ATOM 667 CZ PHE B 24 -2.363 -5.816 -10.394 1.00 0.00 C ATOM 0 H PHE B 24 -3.025 -11.048 -8.052 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.156 -9.479 -5.705 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.798 -7.656 -5.983 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.826 -8.772 -6.922 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -1.087 -8.829 -9.459 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -2.954 -5.799 -7.041 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -1.410 -7.418 -11.471 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.274 -4.394 -9.059 1.00 0.00 H new ATOM 0 HZ PHE B 24 -2.504 -5.203 -11.272 1.00 0.00 H new ATOM 677 N PHE B 25 -4.921 -7.999 -6.934 1.00 0.00 N ATOM 678 CA PHE B 25 -6.157 -7.518 -7.612 1.00 0.00 C ATOM 679 C PHE B 25 -6.364 -6.037 -7.294 1.00 0.00 C ATOM 680 O PHE B 25 -6.480 -5.649 -6.149 1.00 0.00 O ATOM 681 CB PHE B 25 -7.362 -8.322 -7.117 1.00 0.00 C ATOM 682 CG PHE B 25 -7.164 -8.691 -5.666 1.00 0.00 C ATOM 683 CD1 PHE B 25 -6.412 -9.824 -5.327 1.00 0.00 C ATOM 684 CD2 PHE B 25 -7.734 -7.901 -4.658 1.00 0.00 C ATOM 685 CE1 PHE B 25 -6.231 -10.166 -3.980 1.00 0.00 C ATOM 686 CE2 PHE B 25 -7.551 -8.243 -3.313 1.00 0.00 C ATOM 687 CZ PHE B 25 -6.800 -9.376 -2.973 1.00 0.00 C ATOM 0 H PHE B 25 -4.729 -7.573 -6.027 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.056 -7.650 -8.689 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.274 -7.737 -7.233 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.483 -9.223 -7.719 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -5.972 -10.433 -6.103 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.314 -7.028 -4.919 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -5.652 -11.039 -3.718 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -7.989 -7.633 -2.537 1.00 0.00 H new ATOM 0 HZ PHE B 25 -6.660 -9.640 -1.935 1.00 0.00 H new ATOM 697 N TYR B 26 -6.409 -5.207 -8.300 1.00 0.00 N ATOM 698 CA TYR B 26 -6.607 -3.750 -8.054 1.00 0.00 C ATOM 699 C TYR B 26 -7.704 -3.559 -7.006 1.00 0.00 C ATOM 700 O TYR B 26 -8.673 -4.292 -6.967 1.00 0.00 O ATOM 701 CB TYR B 26 -7.017 -3.061 -9.357 1.00 0.00 C ATOM 702 CG TYR B 26 -6.316 -1.729 -9.462 1.00 0.00 C ATOM 703 CD1 TYR B 26 -4.928 -1.651 -9.281 1.00 0.00 C ATOM 704 CD2 TYR B 26 -7.052 -0.570 -9.737 1.00 0.00 C ATOM 705 CE1 TYR B 26 -4.278 -0.414 -9.376 1.00 0.00 C ATOM 706 CE2 TYR B 26 -6.402 0.668 -9.833 1.00 0.00 C ATOM 707 CZ TYR B 26 -5.014 0.746 -9.652 1.00 0.00 C ATOM 708 OH TYR B 26 -4.373 1.964 -9.744 1.00 0.00 O ATOM 0 H TYR B 26 -6.317 -5.474 -9.280 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.677 -3.311 -7.693 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.759 -3.689 -10.210 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -8.097 -2.919 -9.382 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.360 -2.545 -9.068 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -8.121 -0.630 -9.875 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -3.209 -0.354 -9.236 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -6.970 1.561 -10.046 1.00 0.00 H new ATOM 0 HH TYR B 26 -3.811 1.978 -10.546 1.00 0.00 H new