USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 291 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= -0.0421 X(o=-0.042,f=-0.042) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -145:sc= 0.0593 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.654 K(o=0.65,f=-3.4!) USER MOD Single : A 18 ASN : amide:sc= 0.889 K(o=0.89,f=0) 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 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= 0.334 X(o=0.33,f=-0.15) USER MOD Single : B 4 GLN : amide:sc= 0.897 K(o=0.9,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.462 X(o=-0.46,f=-0.18) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.0051 X(o=-0.0051,f=-0.0051) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -1.109 -1.107 -3.184 1.00 0.00 N ATOM 11 CA ILE A 2 -0.529 -0.102 -4.100 1.00 0.00 C ATOM 12 C ILE A 2 -1.113 1.308 -3.916 1.00 0.00 C ATOM 13 O ILE A 2 -0.365 2.285 -3.875 1.00 0.00 O ATOM 14 CB ILE A 2 -0.665 -0.648 -5.543 1.00 0.00 C ATOM 15 CG1 ILE A 2 0.221 0.038 -6.598 1.00 0.00 C ATOM 16 CG2 ILE A 2 -2.114 -0.784 -6.040 1.00 0.00 C ATOM 17 CD1 ILE A 2 -0.157 1.401 -7.155 1.00 0.00 C ATOM 0 HA ILE A 2 0.526 0.039 -3.864 1.00 0.00 H new ATOM 0 HB ILE A 2 -0.269 -1.657 -5.434 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.219 0.131 -6.169 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.301 -0.644 -7.444 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.114 -1.173 -7.058 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.659 -1.469 -5.390 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.597 0.193 -6.024 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.590 1.716 -7.884 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.132 1.339 -7.638 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.200 2.127 -6.343 1.00 0.00 H new ATOM 29 N VAL A 3 -2.431 1.415 -3.713 1.00 0.00 N ATOM 30 CA VAL A 3 -3.132 2.692 -3.488 1.00 0.00 C ATOM 31 C VAL A 3 -2.655 3.411 -2.224 1.00 0.00 C ATOM 32 O VAL A 3 -2.421 4.616 -2.250 1.00 0.00 O ATOM 33 CB VAL A 3 -4.661 2.492 -3.511 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.179 1.483 -2.478 1.00 0.00 C ATOM 35 CG2 VAL A 3 -5.393 3.815 -3.284 1.00 0.00 C ATOM 0 H VAL A 3 -3.053 0.607 -3.700 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.875 3.353 -4.316 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.869 2.092 -4.503 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.263 1.401 -2.561 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.727 0.509 -2.663 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.916 1.821 -1.476 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.469 3.644 -3.305 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.110 4.226 -2.315 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.122 4.520 -4.070 1.00 0.00 H new ATOM 45 N GLU A 4 -2.442 2.677 -1.134 1.00 0.00 N ATOM 46 CA GLU A 4 -1.882 3.205 0.109 1.00 0.00 C ATOM 47 C GLU A 4 -0.415 3.575 -0.105 1.00 0.00 C ATOM 48 O GLU A 4 -0.049 4.728 0.103 1.00 0.00 O ATOM 49 CB GLU A 4 -2.014 2.177 1.244 1.00 0.00 C ATOM 50 CG GLU A 4 -3.471 1.829 1.565 1.00 0.00 C ATOM 51 CD GLU A 4 -3.544 0.615 2.508 1.00 0.00 C ATOM 52 OE1 GLU A 4 -3.264 -0.518 2.045 1.00 0.00 O ATOM 53 OE2 GLU A 4 -3.878 0.782 3.707 1.00 0.00 O1- ATOM 0 H GLU A 4 -2.657 1.681 -1.089 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.439 4.098 0.394 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.481 1.267 0.968 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.533 2.569 2.140 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.961 2.685 2.028 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.010 1.613 0.643 1.00 0.00 H new ATOM 60 N GLN A 5 0.403 2.634 -0.596 1.00 0.00 N ATOM 61 CA GLN A 5 1.849 2.805 -0.776 1.00 0.00 C ATOM 62 C GLN A 5 2.193 4.043 -1.617 1.00 0.00 C ATOM 63 O GLN A 5 3.052 4.828 -1.216 1.00 0.00 O ATOM 64 CB GLN A 5 2.446 1.547 -1.434 1.00 0.00 C ATOM 65 CG GLN A 5 2.493 0.324 -0.502 1.00 0.00 C ATOM 66 CD GLN A 5 3.503 0.489 0.633 1.00 0.00 C ATOM 67 OE1 GLN A 5 3.164 0.815 1.763 1.00 0.00 O ATOM 68 NE2 GLN A 5 4.779 0.281 0.382 1.00 0.00 N ATOM 0 H GLN A 5 0.070 1.714 -0.885 1.00 0.00 H new ATOM 0 HA GLN A 5 2.283 2.953 0.213 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.859 1.297 -2.318 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.456 1.771 -1.776 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.502 0.155 -0.080 1.00 0.00 H new ATOM 0 HG3 GLN A 5 2.747 -0.562 -1.084 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.077 0.009 -0.555 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.470 0.392 1.124 1.00 0.00 H new ATOM 77 N CYS A 6 1.500 4.250 -2.740 1.00 0.00 N ATOM 78 CA CYS A 6 1.770 5.362 -3.650 1.00 0.00 C ATOM 79 C CYS A 6 1.032 6.669 -3.314 1.00 0.00 C ATOM 80 O CYS A 6 1.416 7.715 -3.841 1.00 0.00 O ATOM 81 CB CYS A 6 1.516 4.904 -5.088 1.00 0.00 C ATOM 82 SG CYS A 6 2.615 3.575 -5.659 1.00 0.00 S ATOM 0 H CYS A 6 0.734 3.648 -3.043 1.00 0.00 H new ATOM 0 HA CYS A 6 2.820 5.628 -3.525 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.483 4.565 -5.171 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.625 5.760 -5.754 1.00 0.00 H new ATOM 87 N CYS A 7 0.021 6.651 -2.432 1.00 0.00 N ATOM 88 CA CYS A 7 -0.653 7.875 -1.973 1.00 0.00 C ATOM 89 C CYS A 7 -0.133 8.376 -0.604 1.00 0.00 C ATOM 90 O CYS A 7 -0.270 9.560 -0.288 1.00 0.00 O ATOM 91 CB CYS A 7 -2.169 7.645 -2.025 1.00 0.00 C ATOM 92 SG CYS A 7 -3.188 9.142 -1.989 1.00 0.00 S ATOM 0 H CYS A 7 -0.350 5.795 -2.020 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.411 8.698 -2.646 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.403 7.089 -2.933 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.452 7.014 -1.183 1.00 0.00 H new ATOM 97 N THR A 8 0.511 7.506 0.189 1.00 0.00 N ATOM 98 CA THR A 8 1.175 7.844 1.466 1.00 0.00 C ATOM 99 C THR A 8 2.678 8.143 1.312 1.00 0.00 C ATOM 100 O THR A 8 3.237 8.934 2.079 1.00 0.00 O ATOM 101 CB THR A 8 0.897 6.748 2.512 1.00 0.00 C ATOM 102 OG1 THR A 8 1.007 7.281 3.815 1.00 0.00 O ATOM 103 CG2 THR A 8 1.829 5.538 2.422 1.00 0.00 C ATOM 0 H THR A 8 0.589 6.516 -0.044 1.00 0.00 H new ATOM 0 HA THR A 8 0.741 8.778 1.822 1.00 0.00 H new ATOM 0 HB THR A 8 -0.114 6.401 2.297 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.827 6.577 4.473 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.563 4.816 3.194 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.729 5.074 1.441 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.860 5.861 2.567 1.00 0.00 H new ATOM 111 N SER A 9 3.318 7.566 0.287 1.00 0.00 N ATOM 112 CA SER A 9 4.726 7.771 -0.094 1.00 0.00 C ATOM 113 C SER A 9 4.864 7.946 -1.614 1.00 0.00 C ATOM 114 O SER A 9 3.968 7.587 -2.378 1.00 0.00 O ATOM 115 CB SER A 9 5.593 6.590 0.370 1.00 0.00 C ATOM 116 OG SER A 9 5.609 6.489 1.787 1.00 0.00 O ATOM 0 H SER A 9 2.845 6.909 -0.333 1.00 0.00 H new ATOM 0 HA SER A 9 5.072 8.680 0.397 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.210 5.664 -0.059 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.611 6.715 0.000 1.00 0.00 H new ATOM 0 HG SER A 9 6.166 5.729 2.054 1.00 0.00 H new ATOM 122 N ILE A 10 5.995 8.486 -2.076 1.00 0.00 N ATOM 123 CA ILE A 10 6.253 8.725 -3.507 1.00 0.00 C ATOM 124 C ILE A 10 6.394 7.403 -4.283 1.00 0.00 C ATOM 125 O ILE A 10 7.061 6.468 -3.827 1.00 0.00 O ATOM 126 CB ILE A 10 7.481 9.655 -3.677 1.00 0.00 C ATOM 127 CG1 ILE A 10 7.101 11.057 -3.144 1.00 0.00 C ATOM 128 CG2 ILE A 10 7.981 9.732 -5.132 1.00 0.00 C ATOM 129 CD1 ILE A 10 8.179 12.138 -3.256 1.00 0.00 C ATOM 0 H ILE A 10 6.763 8.772 -1.469 1.00 0.00 H new ATOM 0 HA ILE A 10 5.393 9.236 -3.940 1.00 0.00 H new ATOM 0 HB ILE A 10 8.312 9.240 -3.106 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.216 11.399 -3.680 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.821 10.960 -2.095 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.842 10.398 -5.186 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.270 8.737 -5.470 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.185 10.115 -5.770 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.798 13.075 -2.851 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.061 11.832 -2.694 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.447 12.277 -4.303 1.00 0.00 H new ATOM 141 N CYS A 11 5.818 7.364 -5.490 1.00 0.00 N ATOM 142 CA CYS A 11 6.042 6.310 -6.482 1.00 0.00 C ATOM 143 C CYS A 11 6.496 6.906 -7.822 1.00 0.00 C ATOM 144 O CYS A 11 5.718 7.551 -8.527 1.00 0.00 O ATOM 145 CB CYS A 11 4.786 5.449 -6.644 1.00 0.00 C ATOM 146 SG CYS A 11 4.481 4.300 -5.279 1.00 0.00 S ATOM 0 H CYS A 11 5.168 8.082 -5.810 1.00 0.00 H new ATOM 0 HA CYS A 11 6.844 5.664 -6.125 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.922 6.105 -6.749 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.868 4.880 -7.570 1.00 0.00 H new ATOM 151 N SER A 12 7.755 6.652 -8.184 1.00 0.00 N ATOM 152 CA SER A 12 8.279 6.896 -9.533 1.00 0.00 C ATOM 153 C SER A 12 7.742 5.871 -10.531 1.00 0.00 C ATOM 154 O SER A 12 7.228 4.818 -10.141 1.00 0.00 O ATOM 155 CB SER A 12 9.808 6.843 -9.544 1.00 0.00 C ATOM 156 OG SER A 12 10.285 7.555 -10.669 1.00 0.00 O ATOM 0 H SER A 12 8.449 6.267 -7.543 1.00 0.00 H new ATOM 0 HA SER A 12 7.947 7.891 -9.829 1.00 0.00 H new ATOM 0 HB2 SER A 12 10.206 7.277 -8.627 1.00 0.00 H new ATOM 0 HB3 SER A 12 10.149 5.808 -9.581 1.00 0.00 H new ATOM 0 HG SER A 12 11.087 7.114 -11.019 1.00 0.00 H new ATOM 162 N LEU A 13 7.973 6.096 -11.824 1.00 0.00 N ATOM 163 CA LEU A 13 7.688 5.103 -12.862 1.00 0.00 C ATOM 164 C LEU A 13 8.439 3.779 -12.615 1.00 0.00 C ATOM 165 O LEU A 13 7.905 2.703 -12.880 1.00 0.00 O ATOM 166 CB LEU A 13 7.945 5.713 -14.252 1.00 0.00 C ATOM 167 CG LEU A 13 9.398 5.792 -14.759 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.389 6.218 -16.227 1.00 0.00 C ATOM 169 CD2 LEU A 13 10.250 6.792 -13.983 1.00 0.00 C ATOM 0 H LEU A 13 8.362 6.969 -12.182 1.00 0.00 H new ATOM 0 HA LEU A 13 6.632 4.835 -12.820 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.370 5.138 -14.978 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.538 6.724 -14.252 1.00 0.00 H new ATOM 0 HG LEU A 13 9.835 4.803 -14.621 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.413 6.277 -16.595 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.834 5.487 -16.815 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.914 7.194 -16.320 1.00 0.00 H new ATOM 0 HD21 LEU A 13 11.262 6.800 -14.389 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.815 7.787 -14.073 1.00 0.00 H new ATOM 0 HD23 LEU A 13 10.283 6.504 -12.932 1.00 0.00 H new ATOM 181 N TYR A 14 9.626 3.853 -12.000 1.00 0.00 N ATOM 182 CA TYR A 14 10.452 2.687 -11.650 1.00 0.00 C ATOM 183 C TYR A 14 9.840 1.811 -10.542 1.00 0.00 C ATOM 184 O TYR A 14 10.192 0.639 -10.405 1.00 0.00 O ATOM 185 CB TYR A 14 11.837 3.172 -11.202 1.00 0.00 C ATOM 186 CG TYR A 14 12.519 4.145 -12.145 1.00 0.00 C ATOM 187 CD1 TYR A 14 12.759 3.787 -13.486 1.00 0.00 C ATOM 188 CD2 TYR A 14 12.910 5.414 -11.675 1.00 0.00 C ATOM 189 CE1 TYR A 14 13.402 4.692 -14.354 1.00 0.00 C ATOM 190 CE2 TYR A 14 13.556 6.321 -12.538 1.00 0.00 C ATOM 191 CZ TYR A 14 13.807 5.960 -13.881 1.00 0.00 C ATOM 192 OH TYR A 14 14.430 6.827 -14.726 1.00 0.00 O ATOM 0 H TYR A 14 10.048 4.740 -11.726 1.00 0.00 H new ATOM 0 HA TYR A 14 10.517 2.065 -12.543 1.00 0.00 H new ATOM 0 HB2 TYR A 14 11.739 3.646 -10.225 1.00 0.00 H new ATOM 0 HB3 TYR A 14 12.483 2.304 -11.072 1.00 0.00 H new ATOM 0 HD1 TYR A 14 12.450 2.818 -13.849 1.00 0.00 H new ATOM 0 HD2 TYR A 14 12.714 5.692 -10.650 1.00 0.00 H new ATOM 0 HE1 TYR A 14 13.585 4.416 -15.382 1.00 0.00 H new ATOM 0 HE2 TYR A 14 13.859 7.291 -12.173 1.00 0.00 H new ATOM 0 HH TYR A 14 14.643 7.655 -14.247 1.00 0.00 H new ATOM 202 N GLN A 15 8.926 2.384 -9.754 1.00 0.00 N ATOM 203 CA GLN A 15 8.142 1.707 -8.714 1.00 0.00 C ATOM 204 C GLN A 15 6.794 1.227 -9.264 1.00 0.00 C ATOM 205 O GLN A 15 6.459 0.053 -9.109 1.00 0.00 O ATOM 206 CB GLN A 15 7.957 2.660 -7.519 1.00 0.00 C ATOM 207 CG GLN A 15 9.278 3.016 -6.821 1.00 0.00 C ATOM 208 CD GLN A 15 9.051 4.177 -5.865 1.00 0.00 C ATOM 209 OE1 GLN A 15 9.376 5.320 -6.159 1.00 0.00 O ATOM 210 NE2 GLN A 15 8.390 3.960 -4.750 1.00 0.00 N ATOM 0 H GLN A 15 8.701 3.376 -9.826 1.00 0.00 H new ATOM 0 HA GLN A 15 8.680 0.821 -8.378 1.00 0.00 H new ATOM 0 HB2 GLN A 15 7.477 3.576 -7.864 1.00 0.00 H new ATOM 0 HB3 GLN A 15 7.284 2.200 -6.796 1.00 0.00 H new ATOM 0 HG2 GLN A 15 9.658 2.152 -6.276 1.00 0.00 H new ATOM 0 HG3 GLN A 15 10.032 3.283 -7.561 1.00 0.00 H new ATOM 0 HE21 GLN A 15 8.115 3.011 -4.497 1.00 0.00 H new ATOM 0 HE22 GLN A 15 8.152 4.741 -4.138 1.00 0.00 H new ATOM 219 N LEU A 16 6.063 2.097 -9.968 1.00 0.00 N ATOM 220 CA LEU A 16 4.740 1.810 -10.541 1.00 0.00 C ATOM 221 C LEU A 16 4.738 0.627 -11.523 1.00 0.00 C ATOM 222 O LEU A 16 3.777 -0.140 -11.554 1.00 0.00 O ATOM 223 CB LEU A 16 4.230 3.057 -11.262 1.00 0.00 C ATOM 224 CG LEU A 16 3.894 4.257 -10.363 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.536 5.444 -11.251 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.723 3.991 -9.418 1.00 0.00 C ATOM 0 H LEU A 16 6.382 3.046 -10.161 1.00 0.00 H new ATOM 0 HA LEU A 16 4.090 1.532 -9.712 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.983 3.369 -11.986 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.337 2.788 -11.826 1.00 0.00 H new ATOM 0 HG LEU A 16 4.771 4.455 -9.747 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.295 6.305 -10.628 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.383 5.687 -11.893 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.674 5.190 -11.868 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.537 4.877 -8.811 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.832 3.756 -10.000 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.964 3.150 -8.768 1.00 0.00 H new ATOM 238 N GLU A 17 5.810 0.446 -12.301 1.00 0.00 N ATOM 239 CA GLU A 17 5.921 -0.642 -13.285 1.00 0.00 C ATOM 240 C GLU A 17 5.834 -2.047 -12.667 1.00 0.00 C ATOM 241 O GLU A 17 5.242 -2.952 -13.261 1.00 0.00 O ATOM 242 CB GLU A 17 7.200 -0.460 -14.110 1.00 0.00 C ATOM 243 CG GLU A 17 8.533 -0.556 -13.351 1.00 0.00 C ATOM 244 CD GLU A 17 9.308 -1.849 -13.680 1.00 0.00 C ATOM 245 OE1 GLU A 17 8.848 -2.956 -13.311 1.00 0.00 O1- ATOM 246 OE2 GLU A 17 10.385 -1.768 -14.320 1.00 0.00 O ATOM 0 H GLU A 17 6.630 1.051 -12.268 1.00 0.00 H new ATOM 0 HA GLU A 17 5.054 -0.573 -13.942 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.204 -1.211 -14.900 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.155 0.515 -14.596 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.151 0.307 -13.598 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.341 -0.514 -12.279 1.00 0.00 H new ATOM 253 N ASN A 18 6.338 -2.204 -11.438 1.00 0.00 N ATOM 254 CA ASN A 18 6.298 -3.479 -10.704 1.00 0.00 C ATOM 255 C ASN A 18 4.856 -3.948 -10.443 1.00 0.00 C ATOM 256 O ASN A 18 4.566 -5.144 -10.505 1.00 0.00 O ATOM 257 CB ASN A 18 7.046 -3.360 -9.363 1.00 0.00 C ATOM 258 CG ASN A 18 8.497 -2.949 -9.525 1.00 0.00 C ATOM 259 OD1 ASN A 18 9.389 -3.755 -9.753 1.00 0.00 O ATOM 260 ND2 ASN A 18 8.755 -1.670 -9.412 1.00 0.00 N ATOM 0 H ASN A 18 6.787 -1.449 -10.920 1.00 0.00 H new ATOM 0 HA ASN A 18 6.791 -4.221 -11.333 1.00 0.00 H new ATOM 0 HB2 ASN A 18 6.536 -2.631 -8.733 1.00 0.00 H new ATOM 0 HB3 ASN A 18 7.002 -4.317 -8.843 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.712 -1.332 -9.514 1.00 0.00 H new ATOM 0 HD22 ASN A 18 7.999 -1.012 -9.222 1.00 0.00 H new ATOM 267 N TYR A 19 3.943 -3.007 -10.186 1.00 0.00 N ATOM 268 CA TYR A 19 2.545 -3.287 -9.855 1.00 0.00 C ATOM 269 C TYR A 19 1.677 -3.716 -11.052 1.00 0.00 C ATOM 270 O TYR A 19 0.563 -4.205 -10.853 1.00 0.00 O ATOM 271 CB TYR A 19 1.972 -2.048 -9.169 1.00 0.00 C ATOM 272 CG TYR A 19 2.641 -1.713 -7.850 1.00 0.00 C ATOM 273 CD1 TYR A 19 2.279 -2.423 -6.687 1.00 0.00 C ATOM 274 CD2 TYR A 19 3.546 -0.638 -7.765 1.00 0.00 C ATOM 275 CE1 TYR A 19 2.775 -2.022 -5.431 1.00 0.00 C ATOM 276 CE2 TYR A 19 4.063 -0.248 -6.514 1.00 0.00 C ATOM 277 CZ TYR A 19 3.672 -0.934 -5.341 1.00 0.00 C ATOM 278 OH TYR A 19 4.130 -0.537 -4.121 1.00 0.00 O ATOM 0 H TYR A 19 4.160 -2.011 -10.203 1.00 0.00 H new ATOM 0 HA TYR A 19 2.526 -4.152 -9.192 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.068 -1.195 -9.841 1.00 0.00 H new ATOM 0 HB3 TYR A 19 0.906 -2.200 -8.997 1.00 0.00 H new ATOM 0 HD1 TYR A 19 1.620 -3.276 -6.759 1.00 0.00 H new ATOM 0 HD2 TYR A 19 3.844 -0.112 -8.660 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.470 -2.546 -4.537 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.759 0.576 -6.451 1.00 0.00 H new ATOM 0 HH TYR A 19 4.739 0.223 -4.232 1.00 0.00 H new ATOM 288 N CYS A 20 2.172 -3.580 -12.288 1.00 0.00 N ATOM 289 CA CYS A 20 1.481 -4.073 -13.486 1.00 0.00 C ATOM 290 C CYS A 20 1.545 -5.612 -13.621 1.00 0.00 C ATOM 291 O CYS A 20 0.671 -6.226 -14.239 1.00 0.00 O ATOM 292 CB CYS A 20 2.087 -3.385 -14.713 1.00 0.00 C ATOM 293 SG CYS A 20 1.077 -3.518 -16.213 1.00 0.00 S ATOM 0 H CYS A 20 3.063 -3.125 -12.486 1.00 0.00 H new ATOM 0 HA CYS A 20 0.422 -3.828 -13.402 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.242 -2.330 -14.485 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.069 -3.816 -14.910 1.00 0.00 H new ATOM 298 N ASN A 21 2.562 -6.250 -13.029 1.00 0.00 N ATOM 299 CA ASN A 21 2.764 -7.703 -13.056 1.00 0.00 C ATOM 300 C ASN A 21 1.705 -8.456 -12.224 1.00 0.00 C ATOM 301 O ASN A 21 1.513 -8.186 -11.029 1.00 0.00 O ATOM 302 CB ASN A 21 4.204 -8.007 -12.601 1.00 0.00 C ATOM 303 CG ASN A 21 4.540 -9.485 -12.721 1.00 0.00 C ATOM 304 OD1 ASN A 21 4.420 -10.255 -11.778 1.00 0.00 O ATOM 305 ND2 ASN A 21 4.935 -9.940 -13.889 1.00 0.00 N ATOM 0 H ASN A 21 3.285 -5.757 -12.505 1.00 0.00 H new ATOM 0 HA ASN A 21 2.632 -8.067 -14.075 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.904 -7.426 -13.202 1.00 0.00 H new ATOM 0 HB3 ASN A 21 4.332 -7.689 -11.566 1.00 0.00 H new ATOM 0 HD21 ASN A 21 5.140 -10.932 -14.007 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.036 -9.301 -14.678 1.00 0.00 H new ATOM 313 N PHE B 1 8.695 11.688 -16.684 1.00 0.00 N ATOM 314 CA PHE B 1 8.145 11.562 -15.332 1.00 0.00 C ATOM 315 C PHE B 1 8.825 12.529 -14.342 1.00 0.00 C ATOM 316 O PHE B 1 9.962 12.961 -14.557 1.00 0.00 O ATOM 317 CB PHE B 1 8.289 10.103 -14.861 1.00 0.00 C ATOM 318 CG PHE B 1 7.255 9.647 -13.843 1.00 0.00 C ATOM 319 CD1 PHE B 1 7.486 9.807 -12.462 1.00 0.00 C ATOM 320 CD2 PHE B 1 6.062 9.036 -14.280 1.00 0.00 C ATOM 321 CE1 PHE B 1 6.514 9.397 -11.532 1.00 0.00 C ATOM 322 CE2 PHE B 1 5.112 8.585 -13.346 1.00 0.00 C ATOM 323 CZ PHE B 1 5.336 8.772 -11.971 1.00 0.00 C ATOM 0 H1 PHE B 1 8.211 11.021 -17.319 1.00 0.00 H new ATOM 0 H2 PHE B 1 8.552 12.659 -17.028 1.00 0.00 H new ATOM 0 H3 PHE B 1 9.712 11.473 -16.666 1.00 0.00 H new ATOM 0 HA PHE B 1 7.090 11.834 -15.361 1.00 0.00 H new ATOM 0 HB2 PHE B 1 8.231 9.449 -15.731 1.00 0.00 H new ATOM 0 HB3 PHE B 1 9.282 9.973 -14.430 1.00 0.00 H new ATOM 0 HD1 PHE B 1 8.411 10.245 -12.117 1.00 0.00 H new ATOM 0 HD2 PHE B 1 5.877 8.914 -15.337 1.00 0.00 H new ATOM 0 HE1 PHE B 1 6.674 9.563 -10.477 1.00 0.00 H new ATOM 0 HE2 PHE B 1 4.211 8.095 -13.685 1.00 0.00 H new ATOM 0 HZ PHE B 1 4.603 8.435 -11.253 1.00 0.00 H new ATOM 333 N VAL B 2 8.151 12.836 -13.229 1.00 0.00 N ATOM 334 CA VAL B 2 8.718 13.554 -12.072 1.00 0.00 C ATOM 335 C VAL B 2 8.117 13.057 -10.774 1.00 0.00 C ATOM 336 O VAL B 2 6.941 12.683 -10.729 1.00 0.00 O ATOM 337 CB VAL B 2 8.550 15.073 -12.201 1.00 0.00 C ATOM 338 CG1 VAL B 2 7.097 15.551 -12.327 1.00 0.00 C ATOM 339 CG2 VAL B 2 9.242 15.873 -11.089 1.00 0.00 C ATOM 0 H VAL B 2 7.170 12.588 -13.100 1.00 0.00 H new ATOM 0 HA VAL B 2 9.787 13.343 -12.058 1.00 0.00 H new ATOM 0 HB VAL B 2 9.053 15.278 -13.146 1.00 0.00 H new ATOM 0 HG11 VAL B 2 7.078 16.637 -12.413 1.00 0.00 H new ATOM 0 HG12 VAL B 2 6.644 15.109 -13.214 1.00 0.00 H new ATOM 0 HG13 VAL B 2 6.536 15.247 -11.443 1.00 0.00 H new ATOM 0 HG21 VAL B 2 9.077 16.938 -11.251 1.00 0.00 H new ATOM 0 HG22 VAL B 2 8.829 15.584 -10.122 1.00 0.00 H new ATOM 0 HG23 VAL B 2 10.312 15.665 -11.103 1.00 0.00 H new ATOM 349 N ASN B 3 8.928 13.044 -9.717 1.00 0.00 N ATOM 350 CA ASN B 3 8.512 12.443 -8.464 1.00 0.00 C ATOM 351 C ASN B 3 7.300 13.127 -7.816 1.00 0.00 C ATOM 352 O ASN B 3 7.284 14.345 -7.620 1.00 0.00 O ATOM 353 CB ASN B 3 9.661 12.313 -7.450 1.00 0.00 C ATOM 354 CG ASN B 3 10.576 13.527 -7.341 1.00 0.00 C ATOM 355 OD1 ASN B 3 11.772 13.452 -7.584 1.00 0.00 O ATOM 356 ND2 ASN B 3 10.061 14.680 -6.979 1.00 0.00 N ATOM 0 H ASN B 3 9.868 13.441 -9.709 1.00 0.00 H new ATOM 0 HA ASN B 3 8.195 11.439 -8.746 1.00 0.00 H new ATOM 0 HB2 ASN B 3 9.235 12.111 -6.467 1.00 0.00 H new ATOM 0 HB3 ASN B 3 10.265 11.447 -7.720 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.658 15.504 -6.903 1.00 0.00 H new ATOM 0 HD22 ASN B 3 9.064 14.752 -6.774 1.00 0.00 H new ATOM 363 N GLN B 4 6.315 12.315 -7.435 1.00 0.00 N ATOM 364 CA GLN B 4 5.072 12.745 -6.810 1.00 0.00 C ATOM 365 C GLN B 4 4.363 11.567 -6.124 1.00 0.00 C ATOM 366 O GLN B 4 4.494 10.404 -6.516 1.00 0.00 O ATOM 367 CB GLN B 4 4.170 13.414 -7.868 1.00 0.00 C ATOM 368 CG GLN B 4 3.735 12.488 -9.017 1.00 0.00 C ATOM 369 CD GLN B 4 3.304 13.277 -10.250 1.00 0.00 C ATOM 370 OE1 GLN B 4 2.159 13.682 -10.402 1.00 0.00 O ATOM 371 NE2 GLN B 4 4.208 13.541 -11.169 1.00 0.00 N ATOM 0 H GLN B 4 6.366 11.304 -7.559 1.00 0.00 H new ATOM 0 HA GLN B 4 5.296 13.476 -6.033 1.00 0.00 H new ATOM 0 HB2 GLN B 4 3.279 13.801 -7.374 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.699 14.269 -8.289 1.00 0.00 H new ATOM 0 HG2 GLN B 4 4.558 11.824 -9.280 1.00 0.00 H new ATOM 0 HG3 GLN B 4 2.911 11.857 -8.683 1.00 0.00 H new ATOM 0 HE21 GLN B 4 5.165 13.209 -11.053 1.00 0.00 H new ATOM 0 HE22 GLN B 4 3.951 14.078 -11.997 1.00 0.00 H new ATOM 380 N HIS B 5 3.581 11.895 -5.103 1.00 0.00 N ATOM 381 CA HIS B 5 2.524 11.036 -4.551 1.00 0.00 C ATOM 382 C HIS B 5 1.340 10.960 -5.534 1.00 0.00 C ATOM 383 O HIS B 5 1.031 11.941 -6.216 1.00 0.00 O ATOM 384 CB HIS B 5 2.069 11.578 -3.188 1.00 0.00 C ATOM 385 CG HIS B 5 3.168 11.740 -2.160 1.00 0.00 C ATOM 386 ND1 HIS B 5 3.340 10.950 -1.019 1.00 0.00 N ATOM 387 CD2 HIS B 5 4.119 12.722 -2.157 1.00 0.00 C ATOM 388 CE1 HIS B 5 4.384 11.477 -0.356 1.00 0.00 C ATOM 389 NE2 HIS B 5 4.868 12.543 -1.015 1.00 0.00 N ATOM 0 H HIS B 5 3.661 12.789 -4.618 1.00 0.00 H new ATOM 0 HA HIS B 5 2.916 10.029 -4.408 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.591 12.546 -3.341 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.311 10.908 -2.783 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.256 13.489 -2.905 1.00 0.00 H new ATOM 0 HE1 HIS B 5 4.778 11.097 0.575 1.00 0.00 H new ATOM 0 HE2 HIS B 5 5.655 13.121 -0.720 1.00 0.00 H new ATOM 397 N LEU B 6 0.674 9.806 -5.617 1.00 0.00 N ATOM 398 CA LEU B 6 -0.378 9.492 -6.595 1.00 0.00 C ATOM 399 C LEU B 6 -1.528 8.706 -5.948 1.00 0.00 C ATOM 400 O LEU B 6 -1.297 7.778 -5.177 1.00 0.00 O ATOM 401 CB LEU B 6 0.235 8.670 -7.744 1.00 0.00 C ATOM 402 CG LEU B 6 1.130 9.464 -8.705 1.00 0.00 C ATOM 403 CD1 LEU B 6 1.896 8.498 -9.602 1.00 0.00 C ATOM 404 CD2 LEU B 6 0.322 10.407 -9.598 1.00 0.00 C ATOM 0 H LEU B 6 0.858 9.031 -4.980 1.00 0.00 H new ATOM 0 HA LEU B 6 -0.788 10.427 -6.977 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.820 7.856 -7.316 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.573 8.215 -8.317 1.00 0.00 H new ATOM 0 HG LEU B 6 1.809 10.060 -8.096 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.532 9.062 -10.285 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.514 7.843 -8.988 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.190 7.897 -10.176 1.00 0.00 H new ATOM 0 HD21 LEU B 6 0.997 10.948 -10.261 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -0.385 9.828 -10.193 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -0.223 11.118 -8.977 1.00 0.00 H new ATOM 416 N CYS B 7 -2.768 9.040 -6.310 1.00 0.00 N ATOM 417 CA CYS B 7 -3.986 8.421 -5.767 1.00 0.00 C ATOM 418 C CYS B 7 -5.007 8.112 -6.881 1.00 0.00 C ATOM 419 O CYS B 7 -5.018 8.782 -7.916 1.00 0.00 O ATOM 420 CB CYS B 7 -4.592 9.357 -4.702 1.00 0.00 C ATOM 421 SG CYS B 7 -4.864 8.649 -3.050 1.00 0.00 S ATOM 0 H CYS B 7 -2.961 9.763 -7.003 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.725 7.468 -5.306 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.937 10.222 -4.597 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -5.548 9.724 -5.076 1.00 0.00 H new ATOM 426 N GLY B 8 -5.881 7.122 -6.668 1.00 0.00 N ATOM 427 CA GLY B 8 -7.066 6.858 -7.504 1.00 0.00 C ATOM 428 C GLY B 8 -6.805 6.803 -9.018 1.00 0.00 C ATOM 429 O GLY B 8 -5.971 6.032 -9.497 1.00 0.00 O ATOM 0 H GLY B 8 -5.785 6.465 -5.893 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -7.505 5.910 -7.193 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -7.808 7.632 -7.308 1.00 0.00 H new ATOM 433 N SER B 9 -7.521 7.635 -9.777 1.00 0.00 N ATOM 434 CA SER B 9 -7.407 7.748 -11.239 1.00 0.00 C ATOM 435 C SER B 9 -6.024 8.222 -11.712 1.00 0.00 C ATOM 436 O SER B 9 -5.492 7.686 -12.686 1.00 0.00 O ATOM 437 CB SER B 9 -8.498 8.682 -11.778 1.00 0.00 C ATOM 438 OG SER B 9 -8.481 9.932 -11.101 1.00 0.00 O ATOM 0 H SER B 9 -8.217 8.268 -9.384 1.00 0.00 H new ATOM 0 HA SER B 9 -7.540 6.743 -11.639 1.00 0.00 H new ATOM 0 HB2 SER B 9 -8.350 8.841 -12.846 1.00 0.00 H new ATOM 0 HB3 SER B 9 -9.475 8.213 -11.658 1.00 0.00 H new ATOM 0 HG SER B 9 -9.184 10.510 -11.464 1.00 0.00 H new ATOM 444 N HIS B 10 -5.388 9.158 -10.997 1.00 0.00 N ATOM 445 CA HIS B 10 -4.019 9.611 -11.289 1.00 0.00 C ATOM 446 C HIS B 10 -3.010 8.463 -11.165 1.00 0.00 C ATOM 447 O HIS B 10 -2.124 8.319 -12.007 1.00 0.00 O ATOM 448 CB HIS B 10 -3.637 10.763 -10.344 1.00 0.00 C ATOM 449 CG HIS B 10 -4.558 11.960 -10.411 1.00 0.00 C ATOM 450 ND1 HIS B 10 -5.122 12.610 -9.308 1.00 0.00 N ATOM 451 CD2 HIS B 10 -4.978 12.584 -11.550 1.00 0.00 C ATOM 452 CE1 HIS B 10 -5.873 13.607 -9.810 1.00 0.00 C ATOM 453 NE2 HIS B 10 -5.803 13.614 -11.153 1.00 0.00 N ATOM 0 H HIS B 10 -5.810 9.626 -10.195 1.00 0.00 H new ATOM 0 HA HIS B 10 -3.991 9.966 -12.319 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -3.624 10.388 -9.321 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -2.623 11.087 -10.578 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -4.715 12.322 -12.564 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -6.450 14.303 -9.219 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -6.279 14.270 -11.772 1.00 0.00 H new ATOM 461 N LEU B 11 -3.181 7.610 -10.151 1.00 0.00 N ATOM 462 CA LEU B 11 -2.338 6.440 -9.905 1.00 0.00 C ATOM 463 C LEU B 11 -2.545 5.333 -10.947 1.00 0.00 C ATOM 464 O LEU B 11 -1.566 4.805 -11.478 1.00 0.00 O ATOM 465 CB LEU B 11 -2.631 5.946 -8.479 1.00 0.00 C ATOM 466 CG LEU B 11 -1.826 4.721 -8.020 1.00 0.00 C ATOM 467 CD1 LEU B 11 -0.326 4.990 -8.028 1.00 0.00 C ATOM 468 CD2 LEU B 11 -2.268 4.393 -6.597 1.00 0.00 C ATOM 0 H LEU B 11 -3.927 7.718 -9.464 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.289 6.723 -9.998 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.440 6.764 -7.784 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.692 5.708 -8.408 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.012 3.894 -8.705 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.205 4.098 -7.697 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.008 5.248 -9.038 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.101 5.817 -7.355 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.716 3.525 -6.236 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.068 5.246 -5.948 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.336 4.173 -6.589 1.00 0.00 H new ATOM 480 N VAL B 12 -3.801 4.991 -11.263 1.00 0.00 N ATOM 481 CA VAL B 12 -4.103 3.888 -12.192 1.00 0.00 C ATOM 482 C VAL B 12 -3.664 4.208 -13.625 1.00 0.00 C ATOM 483 O VAL B 12 -3.128 3.343 -14.315 1.00 0.00 O ATOM 484 CB VAL B 12 -5.578 3.446 -12.095 1.00 0.00 C ATOM 485 CG1 VAL B 12 -6.554 4.283 -12.926 1.00 0.00 C ATOM 486 CG2 VAL B 12 -5.717 1.988 -12.540 1.00 0.00 C ATOM 0 H VAL B 12 -4.626 5.461 -10.890 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.508 3.029 -11.883 1.00 0.00 H new ATOM 0 HB VAL B 12 -5.844 3.585 -11.047 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -7.566 3.899 -12.795 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -6.515 5.321 -12.597 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -6.277 4.226 -13.979 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -6.761 1.684 -12.469 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.380 1.889 -13.572 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -5.109 1.352 -11.897 1.00 0.00 H new ATOM 496 N GLU B 13 -3.795 5.467 -14.054 1.00 0.00 N ATOM 497 CA GLU B 13 -3.268 5.938 -15.340 1.00 0.00 C ATOM 498 C GLU B 13 -1.732 5.965 -15.361 1.00 0.00 C ATOM 499 O GLU B 13 -1.132 5.530 -16.343 1.00 0.00 O ATOM 500 CB GLU B 13 -3.840 7.322 -15.686 1.00 0.00 C ATOM 501 CG GLU B 13 -5.321 7.250 -16.087 1.00 0.00 C ATOM 502 CD GLU B 13 -5.862 8.634 -16.497 1.00 0.00 C ATOM 503 OE1 GLU B 13 -5.501 9.130 -17.593 1.00 0.00 O ATOM 504 OE2 GLU B 13 -6.672 9.232 -15.746 1.00 0.00 O1- ATOM 0 H GLU B 13 -4.271 6.192 -13.517 1.00 0.00 H new ATOM 0 HA GLU B 13 -3.588 5.226 -16.100 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -3.729 7.985 -14.828 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -3.264 7.758 -16.502 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -5.442 6.551 -16.915 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -5.906 6.861 -15.254 1.00 0.00 H new ATOM 511 N ALA B 14 -1.070 6.401 -14.283 1.00 0.00 N ATOM 512 CA ALA B 14 0.393 6.472 -14.229 1.00 0.00 C ATOM 513 C ALA B 14 1.073 5.090 -14.351 1.00 0.00 C ATOM 514 O ALA B 14 2.095 4.969 -15.031 1.00 0.00 O ATOM 515 CB ALA B 14 0.801 7.197 -12.942 1.00 0.00 C ATOM 0 H ALA B 14 -1.531 6.713 -13.428 1.00 0.00 H new ATOM 0 HA ALA B 14 0.742 7.034 -15.095 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.888 7.258 -12.888 1.00 0.00 H new ATOM 0 HB2 ALA B 14 0.381 8.203 -12.942 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.425 6.647 -12.080 1.00 0.00 H new ATOM 521 N LEU B 15 0.491 4.034 -13.762 1.00 0.00 N ATOM 522 CA LEU B 15 1.019 2.664 -13.872 1.00 0.00 C ATOM 523 C LEU B 15 0.643 1.989 -15.201 1.00 0.00 C ATOM 524 O LEU B 15 1.421 1.198 -15.731 1.00 0.00 O ATOM 525 CB LEU B 15 0.678 1.842 -12.615 1.00 0.00 C ATOM 526 CG LEU B 15 -0.804 1.501 -12.358 1.00 0.00 C ATOM 527 CD1 LEU B 15 -1.273 0.251 -13.108 1.00 0.00 C ATOM 528 CD2 LEU B 15 -1.022 1.241 -10.865 1.00 0.00 C ATOM 0 H LEU B 15 -0.356 4.104 -13.198 1.00 0.00 H new ATOM 0 HA LEU B 15 2.107 2.720 -13.907 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.233 0.905 -12.667 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.052 2.386 -11.748 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.377 2.357 -12.715 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.324 0.066 -12.885 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.151 0.403 -14.180 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.678 -0.607 -12.793 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.070 1.000 -10.687 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.399 0.406 -10.546 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.753 2.132 -10.297 1.00 0.00 H new ATOM 540 N TYR B 16 -0.490 2.365 -15.798 1.00 0.00 N ATOM 541 CA TYR B 16 -0.854 1.977 -17.164 1.00 0.00 C ATOM 542 C TYR B 16 0.105 2.589 -18.203 1.00 0.00 C ATOM 543 O TYR B 16 0.495 1.909 -19.154 1.00 0.00 O ATOM 544 CB TYR B 16 -2.318 2.383 -17.409 1.00 0.00 C ATOM 545 CG TYR B 16 -2.666 2.707 -18.847 1.00 0.00 C ATOM 546 CD1 TYR B 16 -2.914 1.676 -19.771 1.00 0.00 C ATOM 547 CD2 TYR B 16 -2.696 4.052 -19.260 1.00 0.00 C ATOM 548 CE1 TYR B 16 -3.198 1.987 -21.115 1.00 0.00 C ATOM 549 CE2 TYR B 16 -2.975 4.369 -20.603 1.00 0.00 C ATOM 550 CZ TYR B 16 -3.227 3.337 -21.535 1.00 0.00 C ATOM 551 OH TYR B 16 -3.493 3.651 -22.833 1.00 0.00 O ATOM 0 H TYR B 16 -1.188 2.953 -15.343 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.760 0.897 -17.279 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -2.964 1.574 -17.069 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.545 3.253 -16.792 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -2.887 0.645 -19.450 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.505 4.841 -18.547 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.393 1.196 -21.824 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.996 5.401 -20.921 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.474 4.624 -22.945 1.00 0.00 H new ATOM 561 N LEU B 17 0.543 3.838 -18.005 1.00 0.00 N ATOM 562 CA LEU B 17 1.376 4.576 -18.961 1.00 0.00 C ATOM 563 C LEU B 17 2.810 4.037 -19.020 1.00 0.00 C ATOM 564 O LEU B 17 3.370 3.892 -20.108 1.00 0.00 O ATOM 565 CB LEU B 17 1.387 6.065 -18.577 1.00 0.00 C ATOM 566 CG LEU B 17 0.154 6.859 -19.049 1.00 0.00 C ATOM 567 CD1 LEU B 17 0.136 8.235 -18.383 1.00 0.00 C ATOM 568 CD2 LEU B 17 0.146 7.069 -20.566 1.00 0.00 C ATOM 0 H LEU B 17 0.325 4.372 -17.164 1.00 0.00 H new ATOM 0 HA LEU B 17 0.945 4.445 -19.954 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.462 6.146 -17.493 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.282 6.527 -18.994 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.723 6.275 -18.771 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -0.738 8.791 -18.721 1.00 0.00 H new ATOM 0 HD12 LEU B 17 0.093 8.115 -17.300 1.00 0.00 H new ATOM 0 HD13 LEU B 17 1.040 8.781 -18.652 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.742 7.633 -20.851 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.038 7.622 -20.861 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.137 6.101 -21.067 1.00 0.00 H new ATOM 580 N VAL B 18 3.392 3.704 -17.863 1.00 0.00 N ATOM 581 CA VAL B 18 4.723 3.078 -17.788 1.00 0.00 C ATOM 582 C VAL B 18 4.697 1.624 -18.273 1.00 0.00 C ATOM 583 O VAL B 18 5.648 1.168 -18.910 1.00 0.00 O ATOM 584 CB VAL B 18 5.298 3.215 -16.367 1.00 0.00 C ATOM 585 CG1 VAL B 18 4.542 2.417 -15.309 1.00 0.00 C ATOM 586 CG2 VAL B 18 6.763 2.783 -16.303 1.00 0.00 C ATOM 0 H VAL B 18 2.958 3.859 -16.953 1.00 0.00 H new ATOM 0 HA VAL B 18 5.391 3.608 -18.467 1.00 0.00 H new ATOM 0 HB VAL B 18 5.192 4.277 -16.144 1.00 0.00 H new ATOM 0 HG11 VAL B 18 5.010 2.567 -14.336 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.506 2.755 -15.269 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.568 1.358 -15.564 1.00 0.00 H new ATOM 0 HG21 VAL B 18 7.131 2.895 -15.283 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.848 1.740 -16.607 1.00 0.00 H new ATOM 0 HG23 VAL B 18 7.356 3.406 -16.973 1.00 0.00 H new ATOM 596 N CYS B 19 3.597 0.903 -18.023 1.00 0.00 N ATOM 597 CA CYS B 19 3.465 -0.500 -18.433 1.00 0.00 C ATOM 598 C CYS B 19 3.158 -0.673 -19.933 1.00 0.00 C ATOM 599 O CYS B 19 3.621 -1.627 -20.563 1.00 0.00 O ATOM 600 CB CYS B 19 2.390 -1.160 -17.570 1.00 0.00 C ATOM 601 SG CYS B 19 2.355 -2.965 -17.691 1.00 0.00 S ATOM 0 H CYS B 19 2.780 1.272 -17.535 1.00 0.00 H new ATOM 0 HA CYS B 19 4.428 -0.988 -18.280 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.551 -0.879 -16.529 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.415 -0.768 -17.859 1.00 0.00 H new ATOM 606 N GLY B 20 2.381 0.249 -20.511 1.00 0.00 N ATOM 607 CA GLY B 20 1.904 0.183 -21.897 1.00 0.00 C ATOM 608 C GLY B 20 0.799 -0.860 -22.134 1.00 0.00 C ATOM 609 O GLY B 20 0.564 -1.257 -23.276 1.00 0.00 O ATOM 0 H GLY B 20 2.059 1.081 -20.017 1.00 0.00 H new ATOM 0 HA2 GLY B 20 1.530 1.165 -22.188 1.00 0.00 H new ATOM 0 HA3 GLY B 20 2.747 -0.043 -22.549 1.00 0.00 H new