USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 254 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 27 THR OG1 : rot 113:sc= 1.26 USER MOD Set 1.2: A 30 TYR OH : rot 30:sc= 0.0636 USER MOD Single : A 1 GLN :FLIP amide:sc= 1.18 F(o=-0.22,f=1.2) USER MOD Single : A 1 GLN N :NH3+ -178:sc= 0 (180deg=-0.00659) USER MOD Single : A 2 ASN : amide:sc= -0.0503 K(o=-0.05,f=-0.7) USER MOD Single : A 6 GLN : amide:sc= -0.476 K(o=-0.48,f=-4.2!) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 165:sc= -0.761! USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot -61:sc= 0.108 USER MOD Single : A 32 SER OG : rot 179:sc= -1.65! USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 SER OG : rot 50:sc= 0.189 USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -4.641 -0.778 10.541 1.00 0.00 N ATOM 2 CA GLN A 1 -5.024 -0.379 9.160 1.00 0.00 C ATOM 3 C GLN A 1 -5.366 1.105 9.098 1.00 0.00 C ATOM 4 O GLN A 1 -6.099 1.615 9.950 1.00 0.00 O ATOM 5 CB GLN A 1 -6.221 -1.206 8.676 1.00 0.00 C ATOM 6 CG GLN A 1 -5.872 -2.646 8.331 1.00 0.00 C ATOM 7 CD GLN A 1 -7.088 -3.461 7.933 1.00 0.00 C ATOM 8 OE1 GLN A 1 -7.723 -4.092 8.914 1.00 0.00 O flip ATOM 9 NE2 GLN A 1 -7.452 -3.521 6.759 1.00 0.00 N flip ATOM 0 H1 GLN A 1 -4.380 -1.785 10.552 1.00 0.00 H new ATOM 0 H2 GLN A 1 -3.831 -0.207 10.855 1.00 0.00 H new ATOM 0 H3 GLN A 1 -5.444 -0.622 11.183 1.00 0.00 H new ATOM 0 HA GLN A 1 -4.171 -0.568 8.508 1.00 0.00 H new ATOM 0 HB2 GLN A 1 -6.989 -1.203 9.449 1.00 0.00 H new ATOM 0 HB3 GLN A 1 -6.651 -0.726 7.797 1.00 0.00 H new ATOM 0 HG2 GLN A 1 -5.150 -2.655 7.515 1.00 0.00 H new ATOM 0 HG3 GLN A 1 -5.390 -3.115 9.189 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -6.933 -3.020 6.038 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -8.272 -4.072 6.507 1.00 0.00 H new ATOM 20 N ASN A 2 -4.827 1.785 8.083 1.00 0.00 N ATOM 21 CA ASN A 2 -5.063 3.220 7.888 1.00 0.00 C ATOM 22 C ASN A 2 -5.714 3.502 6.543 1.00 0.00 C ATOM 23 O ASN A 2 -6.561 4.392 6.428 1.00 0.00 O ATOM 24 CB ASN A 2 -3.748 4.012 7.973 1.00 0.00 C ATOM 25 CG ASN A 2 -3.156 4.021 9.371 1.00 0.00 C ATOM 26 OD1 ASN A 2 -2.371 3.144 9.731 1.00 0.00 O ATOM 27 ND2 ASN A 2 -3.532 5.016 10.166 1.00 0.00 N ATOM 0 H ASN A 2 -4.221 1.363 7.379 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.736 3.537 8.685 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -3.025 3.582 7.280 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -3.926 5.038 7.652 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -3.168 5.075 11.117 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -4.185 5.722 9.826 1.00 0.00 H new ATOM 34 N CYS A 3 -5.308 2.730 5.529 1.00 0.00 N ATOM 35 CA CYS A 3 -5.793 2.907 4.158 1.00 0.00 C ATOM 36 C CYS A 3 -5.626 1.617 3.332 1.00 0.00 C ATOM 37 O CYS A 3 -5.147 0.600 3.843 1.00 0.00 O ATOM 38 CB CYS A 3 -5.016 4.088 3.537 1.00 0.00 C ATOM 39 SG CYS A 3 -4.949 4.145 1.715 1.00 0.00 S ATOM 0 H CYS A 3 -4.637 1.969 5.636 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.861 3.126 4.161 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.464 5.016 3.892 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.994 4.062 3.916 1.00 0.00 H new ATOM 44 N GLY A 4 -6.029 1.686 2.053 1.00 0.00 N ATOM 45 CA GLY A 4 -5.928 0.549 1.150 1.00 0.00 C ATOM 46 C GLY A 4 -7.191 0.351 0.337 1.00 0.00 C ATOM 47 O GLY A 4 -7.830 1.329 -0.057 1.00 0.00 O ATOM 0 H GLY A 4 -6.428 2.524 1.629 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.084 0.696 0.477 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.723 -0.353 1.726 1.00 0.00 H new ATOM 51 N ARG A 5 -7.550 -0.911 0.082 1.00 0.00 N ATOM 52 CA ARG A 5 -8.758 -1.230 -0.693 1.00 0.00 C ATOM 53 C ARG A 5 -9.856 -1.848 0.199 1.00 0.00 C ATOM 54 O ARG A 5 -10.866 -2.355 -0.305 1.00 0.00 O ATOM 55 CB ARG A 5 -8.418 -2.160 -1.894 1.00 0.00 C ATOM 56 CG ARG A 5 -7.789 -3.502 -1.524 1.00 0.00 C ATOM 57 CD ARG A 5 -7.683 -4.421 -2.730 1.00 0.00 C ATOM 58 NE ARG A 5 -7.073 -5.710 -2.388 1.00 0.00 N ATOM 59 CZ ARG A 5 -6.911 -6.730 -3.244 1.00 0.00 C ATOM 60 NH1 ARG A 5 -7.308 -6.635 -4.512 1.00 0.00 N ATOM 61 NH2 ARG A 5 -6.345 -7.853 -2.824 1.00 0.00 N ATOM 0 H ARG A 5 -7.025 -1.727 0.398 1.00 0.00 H new ATOM 0 HA ARG A 5 -9.152 -0.295 -1.092 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -9.333 -2.349 -2.456 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.738 -1.630 -2.561 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.797 -3.336 -1.104 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -8.387 -3.984 -0.750 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.676 -4.589 -3.146 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -7.091 -3.934 -3.505 1.00 0.00 H new ATOM 0 HE ARG A 5 -6.748 -5.840 -1.430 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -7.744 -5.776 -4.847 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -7.176 -7.422 -5.148 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -6.036 -7.937 -1.856 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -6.219 -8.633 -3.469 1.00 0.00 H new ATOM 75 N GLN A 6 -9.655 -1.778 1.521 1.00 0.00 N ATOM 76 CA GLN A 6 -10.609 -2.332 2.491 1.00 0.00 C ATOM 77 C GLN A 6 -11.292 -1.236 3.308 1.00 0.00 C ATOM 78 O GLN A 6 -12.416 -1.420 3.784 1.00 0.00 O ATOM 79 CB GLN A 6 -9.907 -3.317 3.433 1.00 0.00 C ATOM 80 CG GLN A 6 -9.538 -4.640 2.778 1.00 0.00 C ATOM 81 CD GLN A 6 -8.858 -5.596 3.740 1.00 0.00 C ATOM 82 OE1 GLN A 6 -7.634 -5.598 3.869 1.00 0.00 O ATOM 83 NE2 GLN A 6 -9.651 -6.416 4.420 1.00 0.00 N ATOM 0 H GLN A 6 -8.837 -1.341 1.945 1.00 0.00 H new ATOM 0 HA GLN A 6 -11.377 -2.857 1.923 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -9.002 -2.850 3.822 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -10.556 -3.514 4.286 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -10.439 -5.109 2.381 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -8.878 -4.451 1.932 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -10.661 -6.380 4.282 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -9.250 -7.082 5.081 1.00 0.00 H new ATOM 92 N ALA A 7 -10.603 -0.103 3.461 1.00 0.00 N ATOM 93 CA ALA A 7 -11.122 1.042 4.221 1.00 0.00 C ATOM 94 C ALA A 7 -11.936 1.997 3.335 1.00 0.00 C ATOM 95 O ALA A 7 -12.439 3.022 3.811 1.00 0.00 O ATOM 96 CB ALA A 7 -9.966 1.787 4.879 1.00 0.00 C ATOM 0 H ALA A 7 -9.675 0.049 3.065 1.00 0.00 H new ATOM 0 HA ALA A 7 -11.795 0.659 4.988 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -10.354 2.636 5.442 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -9.437 1.115 5.554 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -9.279 2.144 4.111 1.00 0.00 H new ATOM 102 N GLY A 8 -12.073 1.639 2.052 1.00 0.00 N ATOM 103 CA GLY A 8 -12.809 2.463 1.102 1.00 0.00 C ATOM 104 C GLY A 8 -11.893 3.370 0.298 1.00 0.00 C ATOM 105 O GLY A 8 -12.306 4.445 -0.145 1.00 0.00 O ATOM 0 H GLY A 8 -11.682 0.785 1.654 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -13.368 1.820 0.422 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -13.538 3.070 1.639 1.00 0.00 H new ATOM 109 N ASN A 9 -10.633 2.918 0.109 1.00 0.00 N ATOM 110 CA ASN A 9 -9.590 3.655 -0.637 1.00 0.00 C ATOM 111 C ASN A 9 -9.368 5.071 -0.080 1.00 0.00 C ATOM 112 O ASN A 9 -9.802 6.072 -0.662 1.00 0.00 O ATOM 113 CB ASN A 9 -9.897 3.696 -2.149 1.00 0.00 C ATOM 114 CG ASN A 9 -9.794 2.330 -2.803 1.00 0.00 C ATOM 115 OD1 ASN A 9 -8.730 1.935 -3.278 1.00 0.00 O ATOM 116 ND2 ASN A 9 -10.904 1.601 -2.829 1.00 0.00 N ATOM 0 H ASN A 9 -10.309 2.022 0.474 1.00 0.00 H new ATOM 0 HA ASN A 9 -8.659 3.105 -0.499 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -10.901 4.093 -2.302 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.205 4.382 -2.638 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -10.896 0.674 -3.255 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -11.765 1.968 -2.423 1.00 0.00 H new ATOM 123 N ARG A 10 -8.702 5.122 1.075 1.00 0.00 N ATOM 124 CA ARG A 10 -8.379 6.383 1.743 1.00 0.00 C ATOM 125 C ARG A 10 -6.903 6.730 1.495 1.00 0.00 C ATOM 126 O ARG A 10 -6.328 6.292 0.493 1.00 0.00 O ATOM 127 CB ARG A 10 -8.689 6.269 3.248 1.00 0.00 C ATOM 128 CG ARG A 10 -10.176 6.266 3.573 1.00 0.00 C ATOM 129 CD ARG A 10 -10.418 6.160 5.070 1.00 0.00 C ATOM 130 NE ARG A 10 -11.849 6.162 5.397 1.00 0.00 N ATOM 131 CZ ARG A 10 -12.348 6.116 6.641 1.00 0.00 C ATOM 132 NH1 ARG A 10 -11.547 6.063 7.704 1.00 0.00 N ATOM 133 NH2 ARG A 10 -13.662 6.122 6.818 1.00 0.00 N ATOM 0 H ARG A 10 -8.373 4.294 1.571 1.00 0.00 H new ATOM 0 HA ARG A 10 -8.990 7.189 1.336 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.241 5.353 3.633 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.215 7.100 3.771 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -10.635 7.179 3.193 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -10.659 5.431 3.065 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -9.961 5.245 5.447 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.929 6.992 5.576 1.00 0.00 H new ATOM 0 HE ARG A 10 -12.511 6.201 4.622 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -10.535 6.057 7.580 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -11.946 6.029 8.642 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -14.285 6.161 6.011 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -14.050 6.087 7.761 1.00 0.00 H new ATOM 147 N ALA A 11 -6.297 7.534 2.384 1.00 0.00 N ATOM 148 CA ALA A 11 -4.890 7.911 2.257 1.00 0.00 C ATOM 149 C ALA A 11 -4.188 7.858 3.608 1.00 0.00 C ATOM 150 O ALA A 11 -4.775 8.226 4.630 1.00 0.00 O ATOM 151 CB ALA A 11 -4.754 9.297 1.644 1.00 0.00 C ATOM 0 H ALA A 11 -6.765 7.933 3.198 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.411 7.192 1.593 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.698 9.556 1.560 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.209 9.303 0.654 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.257 10.027 2.279 1.00 0.00 H new ATOM 157 N CYS A 12 -2.930 7.396 3.604 1.00 0.00 N ATOM 158 CA CYS A 12 -2.133 7.283 4.834 1.00 0.00 C ATOM 159 C CYS A 12 -1.427 8.597 5.193 1.00 0.00 C ATOM 160 O CYS A 12 -1.546 9.595 4.475 1.00 0.00 O ATOM 161 CB CYS A 12 -1.104 6.168 4.674 1.00 0.00 C ATOM 162 SG CYS A 12 -1.829 4.502 4.615 1.00 0.00 S ATOM 0 H CYS A 12 -2.441 7.094 2.761 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.816 7.049 5.650 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.536 6.339 3.760 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.397 6.217 5.502 1.00 0.00 H new ATOM 167 N ALA A 13 -0.690 8.573 6.318 1.00 0.00 N ATOM 168 CA ALA A 13 0.051 9.735 6.808 1.00 0.00 C ATOM 169 C ALA A 13 1.417 9.868 6.106 1.00 0.00 C ATOM 170 O ALA A 13 1.621 9.302 5.027 1.00 0.00 O ATOM 171 CB ALA A 13 0.203 9.640 8.321 1.00 0.00 C ATOM 0 H ALA A 13 -0.595 7.746 6.908 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.511 10.638 6.570 1.00 0.00 H new ATOM 0 HB1 ALA A 13 0.755 10.506 8.686 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.783 9.616 8.785 1.00 0.00 H new ATOM 0 HB3 ALA A 13 0.746 8.730 8.576 1.00 0.00 H new ATOM 177 N ASN A 14 2.339 10.615 6.725 1.00 0.00 N ATOM 178 CA ASN A 14 3.672 10.855 6.165 1.00 0.00 C ATOM 179 C ASN A 14 4.730 9.878 6.699 1.00 0.00 C ATOM 180 O ASN A 14 5.834 9.802 6.148 1.00 0.00 O ATOM 181 CB ASN A 14 4.092 12.284 6.496 1.00 0.00 C ATOM 182 CG ASN A 14 4.991 12.897 5.437 1.00 0.00 C ATOM 183 OD1 ASN A 14 6.215 12.787 5.506 1.00 0.00 O ATOM 184 ND2 ASN A 14 4.385 13.547 4.449 1.00 0.00 N ATOM 0 H ASN A 14 2.182 11.068 7.625 1.00 0.00 H new ATOM 0 HA ASN A 14 3.610 10.699 5.088 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.201 12.902 6.611 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.611 12.292 7.455 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.938 13.979 3.708 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.367 13.614 4.431 1.00 0.00 H new ATOM 191 N GLN A 15 4.393 9.135 7.758 1.00 0.00 N ATOM 192 CA GLN A 15 5.334 8.186 8.371 1.00 0.00 C ATOM 193 C GLN A 15 5.087 6.754 7.898 1.00 0.00 C ATOM 194 O GLN A 15 5.942 5.881 8.073 1.00 0.00 O ATOM 195 CB GLN A 15 5.235 8.249 9.899 1.00 0.00 C ATOM 196 CG GLN A 15 5.853 9.501 10.505 1.00 0.00 C ATOM 197 CD GLN A 15 5.742 9.533 12.017 1.00 0.00 C ATOM 198 OE1 GLN A 15 6.625 9.049 12.726 1.00 0.00 O ATOM 199 NE2 GLN A 15 4.653 10.102 12.518 1.00 0.00 N ATOM 0 H GLN A 15 3.479 9.171 8.209 1.00 0.00 H new ATOM 0 HA GLN A 15 6.337 8.476 8.058 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.185 8.197 10.188 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.726 7.372 10.322 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.904 9.557 10.220 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.363 10.381 10.090 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.947 10.490 11.893 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.522 10.151 13.528 1.00 0.00 H new ATOM 208 N LEU A 16 3.915 6.528 7.299 1.00 0.00 N ATOM 209 CA LEU A 16 3.521 5.208 6.802 1.00 0.00 C ATOM 210 C LEU A 16 2.836 5.333 5.436 1.00 0.00 C ATOM 211 O LEU A 16 2.763 6.433 4.877 1.00 0.00 O ATOM 212 CB LEU A 16 2.601 4.491 7.831 1.00 0.00 C ATOM 213 CG LEU A 16 1.362 5.274 8.319 1.00 0.00 C ATOM 214 CD1 LEU A 16 0.371 4.333 8.978 1.00 0.00 C ATOM 215 CD2 LEU A 16 1.741 6.387 9.297 1.00 0.00 C ATOM 0 H LEU A 16 3.214 7.253 7.145 1.00 0.00 H new ATOM 0 HA LEU A 16 4.417 4.600 6.674 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.259 3.556 7.388 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.203 4.230 8.701 1.00 0.00 H new ATOM 0 HG LEU A 16 0.904 5.735 7.444 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.497 4.898 9.317 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.054 3.577 8.260 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.843 3.847 9.832 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.841 6.913 9.616 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.236 5.954 10.167 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.416 7.088 8.807 1.00 0.00 H new ATOM 227 N CYS A 17 2.335 4.203 4.894 1.00 0.00 N ATOM 228 CA CYS A 17 1.683 4.203 3.578 1.00 0.00 C ATOM 229 C CYS A 17 0.860 2.943 3.325 1.00 0.00 C ATOM 230 O CYS A 17 1.161 1.872 3.856 1.00 0.00 O ATOM 231 CB CYS A 17 2.736 4.344 2.462 1.00 0.00 C ATOM 232 SG CYS A 17 3.198 2.773 1.660 1.00 0.00 S ATOM 0 H CYS A 17 2.371 3.290 5.346 1.00 0.00 H new ATOM 0 HA CYS A 17 1.002 5.054 3.571 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.354 5.027 1.703 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.632 4.802 2.881 1.00 0.00 H new ATOM 237 N CYS A 18 -0.176 3.103 2.498 1.00 0.00 N ATOM 238 CA CYS A 18 -1.043 1.986 2.106 1.00 0.00 C ATOM 239 C CYS A 18 -0.790 1.535 0.672 1.00 0.00 C ATOM 240 O CYS A 18 -0.253 2.284 -0.148 1.00 0.00 O ATOM 241 CB CYS A 18 -2.516 2.370 2.239 1.00 0.00 C ATOM 242 SG CYS A 18 -2.984 3.857 1.291 1.00 0.00 S ATOM 0 H CYS A 18 -0.437 3.998 2.085 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.805 1.163 2.780 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.130 1.533 1.908 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.744 2.536 3.292 1.00 0.00 H new ATOM 247 N SER A 19 -1.187 0.288 0.402 1.00 0.00 N ATOM 248 CA SER A 19 -1.070 -0.319 -0.924 1.00 0.00 C ATOM 249 C SER A 19 -2.416 -0.935 -1.336 1.00 0.00 C ATOM 250 O SER A 19 -3.362 -0.950 -0.541 1.00 0.00 O ATOM 251 CB SER A 19 0.027 -1.394 -0.921 1.00 0.00 C ATOM 252 OG SER A 19 -0.236 -2.374 0.067 1.00 0.00 O ATOM 0 H SER A 19 -1.600 -0.330 1.101 1.00 0.00 H new ATOM 0 HA SER A 19 -0.798 0.453 -1.644 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.084 -1.866 -1.902 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.996 -0.932 -0.733 1.00 0.00 H new ATOM 0 HG SER A 19 0.323 -3.162 -0.097 1.00 0.00 H new ATOM 258 N GLN A 20 -2.498 -1.441 -2.581 1.00 0.00 N ATOM 259 CA GLN A 20 -3.723 -2.074 -3.092 1.00 0.00 C ATOM 260 C GLN A 20 -3.903 -3.460 -2.445 1.00 0.00 C ATOM 261 O GLN A 20 -3.607 -4.501 -3.049 1.00 0.00 O ATOM 262 CB GLN A 20 -3.665 -2.169 -4.626 1.00 0.00 C ATOM 263 CG GLN A 20 -5.030 -2.156 -5.302 1.00 0.00 C ATOM 264 CD GLN A 20 -4.933 -2.172 -6.815 1.00 0.00 C ATOM 265 OE1 GLN A 20 -4.876 -1.123 -7.457 1.00 0.00 O ATOM 266 NE2 GLN A 20 -4.913 -3.367 -7.394 1.00 0.00 N ATOM 0 H GLN A 20 -1.728 -1.422 -3.250 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.588 -1.465 -2.828 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.074 -1.337 -5.009 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -3.143 -3.085 -4.903 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -5.604 -3.021 -4.970 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -5.579 -1.269 -4.986 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -4.962 -4.211 -6.823 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -4.848 -3.441 -8.409 1.00 0.00 H new ATOM 275 N TYR A 21 -4.374 -3.442 -1.188 1.00 0.00 N ATOM 276 CA TYR A 21 -4.580 -4.661 -0.386 1.00 0.00 C ATOM 277 C TYR A 21 -5.525 -4.370 0.781 1.00 0.00 C ATOM 278 O TYR A 21 -6.525 -5.067 0.979 1.00 0.00 O ATOM 279 CB TYR A 21 -3.216 -5.186 0.146 1.00 0.00 C ATOM 280 CG TYR A 21 -3.289 -6.418 1.037 1.00 0.00 C ATOM 281 CD1 TYR A 21 -3.530 -6.305 2.405 1.00 0.00 C ATOM 282 CD2 TYR A 21 -3.109 -7.685 0.508 1.00 0.00 C ATOM 283 CE1 TYR A 21 -3.588 -7.425 3.213 1.00 0.00 C ATOM 284 CE2 TYR A 21 -3.168 -8.811 1.310 1.00 0.00 C ATOM 285 CZ TYR A 21 -3.408 -8.675 2.660 1.00 0.00 C ATOM 286 OH TYR A 21 -3.467 -9.793 3.460 1.00 0.00 O ATOM 0 H TYR A 21 -4.623 -2.583 -0.698 1.00 0.00 H new ATOM 0 HA TYR A 21 -5.029 -5.427 -1.018 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -2.577 -5.414 -0.707 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -2.731 -4.385 0.703 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.674 -5.327 2.841 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -2.919 -7.796 -0.549 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -3.773 -7.321 4.272 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.027 -9.792 0.880 1.00 0.00 H new ATOM 0 HH TYR A 21 -3.320 -10.594 2.914 1.00 0.00 H new ATOM 296 N GLY A 22 -5.178 -3.334 1.531 1.00 0.00 N ATOM 297 CA GLY A 22 -5.940 -2.939 2.703 1.00 0.00 C ATOM 298 C GLY A 22 -5.049 -2.801 3.921 1.00 0.00 C ATOM 299 O GLY A 22 -5.531 -2.852 5.056 1.00 0.00 O ATOM 0 H GLY A 22 -4.365 -2.747 1.344 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.443 -1.992 2.509 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.716 -3.678 2.900 1.00 0.00 H new ATOM 303 N PHE A 23 -3.740 -2.625 3.676 1.00 0.00 N ATOM 304 CA PHE A 23 -2.764 -2.498 4.750 1.00 0.00 C ATOM 305 C PHE A 23 -1.870 -1.267 4.580 1.00 0.00 C ATOM 306 O PHE A 23 -1.318 -1.027 3.496 1.00 0.00 O ATOM 307 CB PHE A 23 -1.875 -3.753 4.821 1.00 0.00 C ATOM 308 CG PHE A 23 -1.338 -4.084 6.202 1.00 0.00 C ATOM 309 CD1 PHE A 23 -1.610 -5.316 6.779 1.00 0.00 C ATOM 310 CD2 PHE A 23 -0.564 -3.174 6.921 1.00 0.00 C ATOM 311 CE1 PHE A 23 -1.130 -5.634 8.035 1.00 0.00 C ATOM 312 CE2 PHE A 23 -0.081 -3.491 8.177 1.00 0.00 C ATOM 313 CZ PHE A 23 -0.366 -4.721 8.735 1.00 0.00 C ATOM 0 H PHE A 23 -3.341 -2.568 2.739 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.330 -2.385 5.674 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.447 -4.606 4.457 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.032 -3.621 4.142 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.206 -6.037 6.239 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -0.339 -2.209 6.491 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -1.352 -6.597 8.470 1.00 0.00 H new ATOM 0 HE2 PHE A 23 0.519 -2.777 8.721 1.00 0.00 H new ATOM 0 HZ PHE A 23 0.008 -4.969 9.717 1.00 0.00 H new ATOM 323 N CYS A 24 -1.789 -0.474 5.653 1.00 0.00 N ATOM 324 CA CYS A 24 -0.918 0.693 5.720 1.00 0.00 C ATOM 325 C CYS A 24 0.220 0.431 6.711 1.00 0.00 C ATOM 326 O CYS A 24 0.030 -0.292 7.694 1.00 0.00 O ATOM 327 CB CYS A 24 -1.717 1.909 6.163 1.00 0.00 C ATOM 328 SG CYS A 24 -0.813 3.482 6.041 1.00 0.00 S ATOM 0 H CYS A 24 -2.332 -0.629 6.503 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.498 0.883 4.732 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.621 1.975 5.558 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.034 1.765 7.196 1.00 0.00 H new ATOM 333 N GLY A 25 1.392 1.023 6.452 1.00 0.00 N ATOM 334 CA GLY A 25 2.541 0.834 7.333 1.00 0.00 C ATOM 335 C GLY A 25 3.856 1.252 6.694 1.00 0.00 C ATOM 336 O GLY A 25 3.943 2.334 6.110 1.00 0.00 O ATOM 0 H GLY A 25 1.565 1.628 5.650 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.389 1.408 8.247 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.601 -0.215 7.622 1.00 0.00 H new ATOM 340 N SER A 26 4.879 0.387 6.794 1.00 0.00 N ATOM 341 CA SER A 26 6.209 0.691 6.243 1.00 0.00 C ATOM 342 C SER A 26 6.820 -0.479 5.467 1.00 0.00 C ATOM 343 O SER A 26 7.651 -0.268 4.579 1.00 0.00 O ATOM 344 CB SER A 26 7.156 1.080 7.375 1.00 0.00 C ATOM 345 OG SER A 26 8.300 1.757 6.882 1.00 0.00 O ATOM 0 H SER A 26 4.811 -0.523 7.249 1.00 0.00 H new ATOM 0 HA SER A 26 6.076 1.515 5.542 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.632 1.718 8.087 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.465 0.186 7.916 1.00 0.00 H new ATOM 0 HG SER A 26 8.887 1.995 7.630 1.00 0.00 H new ATOM 351 N THR A 27 6.406 -1.704 5.812 1.00 0.00 N ATOM 352 CA THR A 27 6.914 -2.939 5.182 1.00 0.00 C ATOM 353 C THR A 27 6.701 -2.940 3.651 1.00 0.00 C ATOM 354 O THR A 27 5.900 -2.161 3.126 1.00 0.00 O ATOM 355 CB THR A 27 6.236 -4.181 5.823 1.00 0.00 C ATOM 356 OG1 THR A 27 6.152 -4.010 7.245 1.00 0.00 O ATOM 357 CG2 THR A 27 6.989 -5.478 5.533 1.00 0.00 C ATOM 0 H THR A 27 5.708 -1.872 6.537 1.00 0.00 H new ATOM 0 HA THR A 27 7.989 -2.981 5.359 1.00 0.00 H new ATOM 0 HB THR A 27 5.243 -4.260 5.380 1.00 0.00 H new ATOM 0 HG1 THR A 27 5.212 -3.924 7.509 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.471 -6.313 6.005 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.033 -5.640 4.456 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.001 -5.408 5.931 1.00 0.00 H new ATOM 365 N SER A 28 7.434 -3.829 2.959 1.00 0.00 N ATOM 366 CA SER A 28 7.375 -3.954 1.495 1.00 0.00 C ATOM 367 C SER A 28 6.187 -4.822 1.043 1.00 0.00 C ATOM 368 O SER A 28 6.336 -5.795 0.291 1.00 0.00 O ATOM 369 CB SER A 28 8.700 -4.524 0.982 1.00 0.00 C ATOM 370 OG SER A 28 8.780 -4.456 -0.432 1.00 0.00 O ATOM 0 H SER A 28 8.083 -4.480 3.400 1.00 0.00 H new ATOM 0 HA SER A 28 7.219 -2.963 1.068 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.530 -3.971 1.422 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.801 -5.560 1.304 1.00 0.00 H new ATOM 0 HG SER A 28 8.058 -4.989 -0.826 1.00 0.00 H new ATOM 376 N GLU A 29 5.009 -4.435 1.520 1.00 0.00 N ATOM 377 CA GLU A 29 3.742 -5.097 1.200 1.00 0.00 C ATOM 378 C GLU A 29 2.664 -4.030 1.154 1.00 0.00 C ATOM 379 O GLU A 29 1.765 -4.062 0.311 1.00 0.00 O ATOM 380 CB GLU A 29 3.386 -6.179 2.238 1.00 0.00 C ATOM 381 CG GLU A 29 4.265 -7.425 2.173 1.00 0.00 C ATOM 382 CD GLU A 29 3.868 -8.373 1.056 1.00 0.00 C ATOM 383 OE1 GLU A 29 3.029 -9.265 1.304 1.00 0.00 O ATOM 384 OE2 GLU A 29 4.396 -8.224 -0.066 1.00 0.00 O ATOM 0 H GLU A 29 4.902 -3.640 2.150 1.00 0.00 H new ATOM 0 HA GLU A 29 3.827 -5.603 0.238 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.461 -5.747 3.236 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.346 -6.474 2.096 1.00 0.00 H new ATOM 0 HG2 GLU A 29 5.303 -7.124 2.035 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.210 -7.952 3.126 1.00 0.00 H new ATOM 391 N TYR A 30 2.792 -3.087 2.090 1.00 0.00 N ATOM 392 CA TYR A 30 1.909 -1.931 2.198 1.00 0.00 C ATOM 393 C TYR A 30 2.541 -0.759 1.449 1.00 0.00 C ATOM 394 O TYR A 30 1.847 0.141 0.970 1.00 0.00 O ATOM 395 CB TYR A 30 1.658 -1.533 3.665 1.00 0.00 C ATOM 396 CG TYR A 30 2.129 -2.525 4.731 1.00 0.00 C ATOM 397 CD1 TYR A 30 1.734 -3.865 4.720 1.00 0.00 C ATOM 398 CD2 TYR A 30 2.947 -2.100 5.766 1.00 0.00 C ATOM 399 CE1 TYR A 30 2.144 -4.739 5.708 1.00 0.00 C ATOM 400 CE2 TYR A 30 3.363 -2.969 6.755 1.00 0.00 C ATOM 401 CZ TYR A 30 2.957 -4.286 6.724 1.00 0.00 C ATOM 402 OH TYR A 30 3.369 -5.153 7.710 1.00 0.00 O ATOM 0 H TYR A 30 3.522 -3.108 2.802 1.00 0.00 H new ATOM 0 HA TYR A 30 0.945 -2.193 1.761 1.00 0.00 H new ATOM 0 HB2 TYR A 30 2.148 -0.577 3.848 1.00 0.00 H new ATOM 0 HB3 TYR A 30 0.588 -1.373 3.797 1.00 0.00 H new ATOM 0 HD1 TYR A 30 1.097 -4.224 3.925 1.00 0.00 H new ATOM 0 HD2 TYR A 30 3.265 -1.069 5.800 1.00 0.00 H new ATOM 0 HE1 TYR A 30 1.829 -5.772 5.684 1.00 0.00 H new ATOM 0 HE2 TYR A 30 4.004 -2.618 7.550 1.00 0.00 H new ATOM 0 HH TYR A 30 3.432 -6.060 7.343 1.00 0.00 H new ATOM 412 N CYS A 31 3.876 -0.797 1.375 1.00 0.00 N ATOM 413 CA CYS A 31 4.662 0.206 0.670 1.00 0.00 C ATOM 414 C CYS A 31 5.424 -0.459 -0.471 1.00 0.00 C ATOM 415 O CYS A 31 6.621 -0.759 -0.364 1.00 0.00 O ATOM 416 CB CYS A 31 5.614 0.938 1.627 1.00 0.00 C ATOM 417 SG CYS A 31 4.786 2.119 2.743 1.00 0.00 S ATOM 0 H CYS A 31 4.439 -1.530 1.806 1.00 0.00 H new ATOM 0 HA CYS A 31 3.990 0.957 0.254 1.00 0.00 H new ATOM 0 HB2 CYS A 31 6.147 0.200 2.227 1.00 0.00 H new ATOM 0 HB3 CYS A 31 6.362 1.472 1.041 1.00 0.00 H new ATOM 422 N SER A 32 4.695 -0.706 -1.562 1.00 0.00 N ATOM 423 CA SER A 32 5.246 -1.353 -2.752 1.00 0.00 C ATOM 424 C SER A 32 6.141 -0.413 -3.568 1.00 0.00 C ATOM 425 O SER A 32 5.656 0.504 -4.242 1.00 0.00 O ATOM 426 CB SER A 32 4.102 -1.883 -3.616 1.00 0.00 C ATOM 427 OG SER A 32 3.770 -3.216 -3.268 1.00 0.00 O ATOM 0 H SER A 32 3.708 -0.463 -1.644 1.00 0.00 H new ATOM 0 HA SER A 32 5.877 -2.178 -2.422 1.00 0.00 H new ATOM 0 HB2 SER A 32 3.227 -1.245 -3.496 1.00 0.00 H new ATOM 0 HB3 SER A 32 4.387 -1.839 -4.667 1.00 0.00 H new ATOM 0 HG SER A 32 3.024 -3.523 -3.824 1.00 0.00 H new ATOM 433 N ARG A 33 7.454 -0.658 -3.492 1.00 0.00 N ATOM 434 CA ARG A 33 8.451 0.139 -4.219 1.00 0.00 C ATOM 435 C ARG A 33 8.689 -0.461 -5.611 1.00 0.00 C ATOM 436 O ARG A 33 9.046 0.255 -6.552 1.00 0.00 O ATOM 437 CB ARG A 33 9.775 0.188 -3.407 1.00 0.00 C ATOM 438 CG ARG A 33 10.698 1.397 -3.659 1.00 0.00 C ATOM 439 CD ARG A 33 11.466 1.282 -4.972 1.00 0.00 C ATOM 440 NE ARG A 33 12.362 2.424 -5.188 1.00 0.00 N ATOM 441 CZ ARG A 33 13.302 2.488 -6.142 1.00 0.00 C ATOM 442 NH1 ARG A 33 13.493 1.478 -6.990 1.00 0.00 N ATOM 443 NH2 ARG A 33 14.057 3.573 -6.246 1.00 0.00 N ATOM 0 H ARG A 33 7.854 -1.409 -2.929 1.00 0.00 H new ATOM 0 HA ARG A 33 8.081 1.157 -4.343 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.525 0.166 -2.346 1.00 0.00 H new ATOM 0 HB3 ARG A 33 10.338 -0.720 -3.620 1.00 0.00 H new ATOM 0 HG2 ARG A 33 10.102 2.309 -3.669 1.00 0.00 H new ATOM 0 HG3 ARG A 33 11.405 1.488 -2.835 1.00 0.00 H new ATOM 0 HD2 ARG A 33 12.048 0.360 -4.972 1.00 0.00 H new ATOM 0 HD3 ARG A 33 10.760 1.214 -5.800 1.00 0.00 H new ATOM 0 HE ARG A 33 12.262 3.227 -4.567 1.00 0.00 H new ATOM 0 HH11 ARG A 33 12.919 0.638 -6.920 1.00 0.00 H new ATOM 0 HH12 ARG A 33 14.213 1.545 -7.709 1.00 0.00 H new ATOM 0 HH21 ARG A 33 13.921 4.353 -5.602 1.00 0.00 H new ATOM 0 HH22 ARG A 33 14.774 3.628 -6.970 1.00 0.00 H new ATOM 457 N ALA A 34 8.483 -1.774 -5.716 1.00 0.00 N ATOM 458 CA ALA A 34 8.653 -2.503 -6.972 1.00 0.00 C ATOM 459 C ALA A 34 7.306 -2.933 -7.552 1.00 0.00 C ATOM 460 O ALA A 34 7.202 -3.207 -8.752 1.00 0.00 O ATOM 461 CB ALA A 34 9.550 -3.712 -6.762 1.00 0.00 C ATOM 0 H ALA A 34 8.194 -2.361 -4.934 1.00 0.00 H new ATOM 0 HA ALA A 34 9.126 -1.832 -7.689 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.668 -4.246 -7.705 1.00 0.00 H new ATOM 0 HB2 ALA A 34 10.526 -3.383 -6.406 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.100 -4.375 -6.024 1.00 0.00 H new ATOM 467 N ASN A 35 6.281 -2.989 -6.693 1.00 0.00 N ATOM 468 CA ASN A 35 4.932 -3.384 -7.106 1.00 0.00 C ATOM 469 C ASN A 35 4.013 -2.168 -7.291 1.00 0.00 C ATOM 470 O ASN A 35 2.993 -2.262 -7.979 1.00 0.00 O ATOM 471 CB ASN A 35 4.328 -4.380 -6.106 1.00 0.00 C ATOM 472 CG ASN A 35 4.940 -5.763 -6.228 1.00 0.00 C ATOM 473 OD1 ASN A 35 4.458 -6.602 -6.988 1.00 0.00 O ATOM 474 ND2 ASN A 35 6.008 -6.006 -5.478 1.00 0.00 N ATOM 0 H ASN A 35 6.363 -2.764 -5.702 1.00 0.00 H new ATOM 0 HA ASN A 35 5.017 -3.876 -8.075 1.00 0.00 H new ATOM 0 HB2 ASN A 35 4.476 -4.008 -5.092 1.00 0.00 H new ATOM 0 HB3 ASN A 35 3.252 -4.446 -6.267 1.00 0.00 H new ATOM 0 HD21 ASN A 35 6.463 -6.918 -5.518 1.00 0.00 H new ATOM 0 HD22 ASN A 35 6.374 -5.280 -4.862 1.00 0.00 H new ATOM 481 N GLY A 36 4.381 -1.032 -6.675 1.00 0.00 N ATOM 482 CA GLY A 36 3.596 0.192 -6.805 1.00 0.00 C ATOM 483 C GLY A 36 2.911 0.620 -5.520 1.00 0.00 C ATOM 484 O GLY A 36 2.032 -0.084 -5.015 1.00 0.00 O ATOM 0 H GLY A 36 5.211 -0.943 -6.089 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.249 0.997 -7.143 1.00 0.00 H new ATOM 0 HA3 GLY A 36 2.841 0.048 -7.578 1.00 0.00 H new ATOM 488 N CYS A 37 3.324 1.785 -4.992 1.00 0.00 N ATOM 489 CA CYS A 37 2.753 2.354 -3.766 1.00 0.00 C ATOM 490 C CYS A 37 1.433 3.066 -4.048 1.00 0.00 C ATOM 491 O CYS A 37 1.224 3.576 -5.154 1.00 0.00 O ATOM 492 CB CYS A 37 3.716 3.377 -3.167 1.00 0.00 C ATOM 493 SG CYS A 37 5.247 2.699 -2.466 1.00 0.00 S ATOM 0 H CYS A 37 4.062 2.355 -5.405 1.00 0.00 H new ATOM 0 HA CYS A 37 2.583 1.529 -3.074 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.980 4.097 -3.941 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.193 3.927 -2.385 1.00 0.00 H new ATOM 498 N GLN A 38 0.547 3.098 -3.047 1.00 0.00 N ATOM 499 CA GLN A 38 -0.735 3.787 -3.183 1.00 0.00 C ATOM 500 C GLN A 38 -0.680 5.129 -2.458 1.00 0.00 C ATOM 501 O GLN A 38 -0.989 6.169 -3.047 1.00 0.00 O ATOM 502 CB GLN A 38 -1.886 2.921 -2.656 1.00 0.00 C ATOM 503 CG GLN A 38 -2.118 1.655 -3.471 1.00 0.00 C ATOM 504 CD GLN A 38 -2.951 1.893 -4.718 1.00 0.00 C ATOM 505 OE1 GLN A 38 -4.178 1.798 -4.686 1.00 0.00 O ATOM 506 NE2 GLN A 38 -2.286 2.203 -5.825 1.00 0.00 N ATOM 0 H GLN A 38 0.695 2.657 -2.139 1.00 0.00 H new ATOM 0 HA GLN A 38 -0.924 3.969 -4.241 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -1.678 2.645 -1.622 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -2.802 3.512 -2.650 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -1.155 1.234 -3.760 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -2.615 0.913 -2.846 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -1.268 2.271 -5.806 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -2.793 2.373 -6.694 1.00 0.00 H new ATOM 515 N SER A 39 -0.283 5.095 -1.177 1.00 0.00 N ATOM 516 CA SER A 39 -0.153 6.302 -0.371 1.00 0.00 C ATOM 517 C SER A 39 1.289 6.822 -0.369 1.00 0.00 C ATOM 518 O SER A 39 2.101 6.444 -1.219 1.00 0.00 O ATOM 519 CB SER A 39 -0.619 6.014 1.053 1.00 0.00 C ATOM 520 OG SER A 39 -0.895 7.215 1.752 1.00 0.00 O ATOM 0 H SER A 39 -0.047 4.235 -0.681 1.00 0.00 H new ATOM 0 HA SER A 39 -0.779 7.079 -0.809 1.00 0.00 H new ATOM 0 HB2 SER A 39 -1.513 5.391 1.027 1.00 0.00 H new ATOM 0 HB3 SER A 39 0.148 5.449 1.583 1.00 0.00 H new ATOM 0 HG SER A 39 -1.478 7.784 1.207 1.00 0.00 H new ATOM 526 N ASN A 40 1.581 7.695 0.602 1.00 0.00 N ATOM 527 CA ASN A 40 2.891 8.316 0.767 1.00 0.00 C ATOM 528 C ASN A 40 3.918 7.338 1.357 1.00 0.00 C ATOM 529 O ASN A 40 4.113 7.279 2.579 1.00 0.00 O ATOM 530 CB ASN A 40 2.727 9.529 1.678 1.00 0.00 C ATOM 531 CG ASN A 40 3.744 10.622 1.402 1.00 0.00 C ATOM 532 OD1 ASN A 40 4.828 10.641 1.987 1.00 0.00 O ATOM 533 ND2 ASN A 40 3.399 11.541 0.506 1.00 0.00 N ATOM 0 H ASN A 40 0.901 7.991 1.303 1.00 0.00 H new ATOM 0 HA ASN A 40 3.270 8.617 -0.210 1.00 0.00 H new ATOM 0 HB2 ASN A 40 1.723 9.935 1.555 1.00 0.00 H new ATOM 0 HB3 ASN A 40 2.817 9.211 2.717 1.00 0.00 H new ATOM 0 HD21 ASN A 40 4.042 12.300 0.280 1.00 0.00 H new ATOM 0 HD22 ASN A 40 2.491 11.488 0.045 1.00 0.00 H new ATOM 540 N CYS A 41 4.550 6.551 0.481 1.00 0.00 N ATOM 541 CA CYS A 41 5.565 5.588 0.917 1.00 0.00 C ATOM 542 C CYS A 41 6.974 6.188 0.858 1.00 0.00 C ATOM 543 O CYS A 41 7.609 6.397 1.895 1.00 0.00 O ATOM 544 CB CYS A 41 5.469 4.267 0.112 1.00 0.00 C ATOM 545 SG CYS A 41 6.089 4.329 -1.601 1.00 0.00 S ATOM 0 H CYS A 41 4.379 6.561 -0.525 1.00 0.00 H new ATOM 0 HA CYS A 41 5.364 5.348 1.961 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.021 3.496 0.650 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.425 3.954 0.089 1.00 0.00 H new