USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 270 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 20 GLN : amide:sc= -0.34 K(o=-2.4,f=-11!) USER MOD Set 1.2: A 38 GLN : amide:sc= -2.02 K(o=-2.4,f=-4.4!) USER MOD Set 2.1: A 27 THR OG1 : rot 126:sc= 1.2 USER MOD Set 2.2: A 30 TYR OH : rot 129:sc= 2.1 USER MOD Single : A 1 GLN : amide:sc= -0.0709 K(o=-0.071,f=-3.4!) USER MOD Single : A 1 GLN N :NH3+ -169:sc= 0.265 (180deg=-0.00035) USER MOD Single : A 2 ASN : amide:sc= -2.7! C(o=-2.7!,f=-4.6!) USER MOD Single : A 6 GLN : amide:sc= -0.0191 X(o=-0.019,f=0) USER MOD Single : A 9 ASN :FLIP amide:sc= -2.21! C(o=-3.9!,f=-2.2!) 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 180:sc= 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 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 SER OG : rot 52:sc= -1.1! USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -4.595 -0.897 10.538 1.00 0.00 N ATOM 2 CA GLN A 1 -4.617 -0.423 9.126 1.00 0.00 C ATOM 3 C GLN A 1 -4.942 1.071 9.055 1.00 0.00 C ATOM 4 O GLN A 1 -5.611 1.612 9.942 1.00 0.00 O ATOM 5 CB GLN A 1 -5.629 -1.244 8.276 1.00 0.00 C ATOM 6 CG GLN A 1 -7.049 -1.337 8.848 1.00 0.00 C ATOM 7 CD GLN A 1 -7.195 -2.431 9.891 1.00 0.00 C ATOM 8 OE1 GLN A 1 -6.998 -2.199 11.084 1.00 0.00 O ATOM 9 NE2 GLN A 1 -7.542 -3.633 9.445 1.00 0.00 N ATOM 0 H1 GLN A 1 -4.194 -1.856 10.576 1.00 0.00 H new ATOM 0 H2 GLN A 1 -4.011 -0.255 11.111 1.00 0.00 H new ATOM 0 H3 GLN A 1 -5.564 -0.912 10.914 1.00 0.00 H new ATOM 0 HA GLN A 1 -3.622 -0.576 8.709 1.00 0.00 H new ATOM 0 HB2 GLN A 1 -5.685 -0.801 7.282 1.00 0.00 H new ATOM 0 HB3 GLN A 1 -5.238 -2.254 8.154 1.00 0.00 H new ATOM 0 HG2 GLN A 1 -7.320 -0.379 9.293 1.00 0.00 H new ATOM 0 HG3 GLN A 1 -7.752 -1.521 8.035 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -7.696 -3.782 8.448 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -7.655 -4.407 10.100 1.00 0.00 H new ATOM 20 N ASN A 2 -4.463 1.723 7.991 1.00 0.00 N ATOM 21 CA ASN A 2 -4.692 3.156 7.783 1.00 0.00 C ATOM 22 C ASN A 2 -5.414 3.432 6.470 1.00 0.00 C ATOM 23 O ASN A 2 -6.072 4.467 6.331 1.00 0.00 O ATOM 24 CB ASN A 2 -3.364 3.930 7.799 1.00 0.00 C ATOM 25 CG ASN A 2 -3.050 4.505 9.167 1.00 0.00 C ATOM 26 OD1 ASN A 2 -2.460 3.835 10.015 1.00 0.00 O ATOM 27 ND2 ASN A 2 -3.444 5.754 9.388 1.00 0.00 N ATOM 0 H ASN A 2 -3.912 1.278 7.257 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.324 3.495 8.604 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.556 3.267 7.492 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -3.408 4.738 7.069 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -3.260 6.195 10.289 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -3.930 6.272 8.656 1.00 0.00 H new ATOM 34 N CYS A 3 -5.292 2.501 5.507 1.00 0.00 N ATOM 35 CA CYS A 3 -5.897 2.664 4.175 1.00 0.00 C ATOM 36 C CYS A 3 -5.795 1.371 3.350 1.00 0.00 C ATOM 37 O CYS A 3 -5.230 0.372 3.808 1.00 0.00 O ATOM 38 CB CYS A 3 -5.182 3.829 3.462 1.00 0.00 C ATOM 39 SG CYS A 3 -5.271 3.838 1.641 1.00 0.00 S ATOM 0 H CYS A 3 -4.779 1.628 5.628 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.959 2.885 4.281 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.603 4.765 3.830 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.132 3.815 3.753 1.00 0.00 H new ATOM 44 N GLY A 4 -6.353 1.416 2.131 1.00 0.00 N ATOM 45 CA GLY A 4 -6.320 0.283 1.226 1.00 0.00 C ATOM 46 C GLY A 4 -7.585 0.163 0.401 1.00 0.00 C ATOM 47 O GLY A 4 -7.886 1.044 -0.409 1.00 0.00 O ATOM 0 H GLY A 4 -6.833 2.235 1.758 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.463 0.379 0.559 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.176 -0.632 1.800 1.00 0.00 H new ATOM 51 N ARG A 5 -8.319 -0.930 0.610 1.00 0.00 N ATOM 52 CA ARG A 5 -9.570 -1.185 -0.115 1.00 0.00 C ATOM 53 C ARG A 5 -10.699 -1.520 0.853 1.00 0.00 C ATOM 54 O ARG A 5 -11.880 -1.424 0.509 1.00 0.00 O ATOM 55 CB ARG A 5 -9.398 -2.341 -1.107 1.00 0.00 C ATOM 56 CG ARG A 5 -8.241 -2.152 -2.071 1.00 0.00 C ATOM 57 CD ARG A 5 -8.269 -3.168 -3.204 1.00 0.00 C ATOM 58 NE ARG A 5 -9.324 -2.882 -4.186 1.00 0.00 N ATOM 59 CZ ARG A 5 -9.648 -3.680 -5.213 1.00 0.00 C ATOM 60 NH1 ARG A 5 -9.010 -4.830 -5.421 1.00 0.00 N ATOM 61 NH2 ARG A 5 -10.621 -3.320 -6.040 1.00 0.00 N ATOM 0 H ARG A 5 -8.069 -1.658 1.279 1.00 0.00 H new ATOM 0 HA ARG A 5 -9.824 -0.277 -0.662 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -9.248 -3.266 -0.550 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -10.319 -2.458 -1.678 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -8.277 -1.145 -2.487 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.300 -2.240 -1.529 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -7.301 -3.175 -3.706 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.421 -4.165 -2.791 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.848 -2.013 -4.078 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -8.260 -5.118 -4.793 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -9.272 -5.423 -6.208 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -11.117 -2.441 -5.892 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -10.873 -3.922 -6.824 1.00 0.00 H new ATOM 75 N GLN A 6 -10.307 -1.912 2.065 1.00 0.00 N ATOM 76 CA GLN A 6 -11.252 -2.292 3.127 1.00 0.00 C ATOM 77 C GLN A 6 -11.646 -1.100 4.003 1.00 0.00 C ATOM 78 O GLN A 6 -12.720 -1.100 4.613 1.00 0.00 O ATOM 79 CB GLN A 6 -10.655 -3.398 4.006 1.00 0.00 C ATOM 80 CG GLN A 6 -10.583 -4.756 3.323 1.00 0.00 C ATOM 81 CD GLN A 6 -10.009 -5.831 4.226 1.00 0.00 C ATOM 82 OE1 GLN A 6 -10.742 -6.507 4.948 1.00 0.00 O ATOM 83 NE2 GLN A 6 -8.692 -5.995 4.189 1.00 0.00 N ATOM 0 H GLN A 6 -9.328 -1.977 2.343 1.00 0.00 H new ATOM 0 HA GLN A 6 -12.152 -2.659 2.634 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -9.652 -3.103 4.313 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -11.252 -3.490 4.913 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -11.582 -5.051 3.002 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -9.971 -4.675 2.425 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -8.123 -5.412 3.575 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -8.250 -6.704 4.774 1.00 0.00 H new ATOM 92 N ALA A 7 -10.771 -0.092 4.058 1.00 0.00 N ATOM 93 CA ALA A 7 -11.006 1.119 4.854 1.00 0.00 C ATOM 94 C ALA A 7 -11.791 2.178 4.063 1.00 0.00 C ATOM 95 O ALA A 7 -11.901 3.336 4.489 1.00 0.00 O ATOM 96 CB ALA A 7 -9.673 1.685 5.329 1.00 0.00 C ATOM 0 H ALA A 7 -9.884 -0.091 3.555 1.00 0.00 H new ATOM 0 HA ALA A 7 -11.613 0.846 5.717 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.849 2.584 5.920 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -9.160 0.943 5.941 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -9.055 1.933 4.466 1.00 0.00 H new ATOM 102 N GLY A 8 -12.352 1.762 2.919 1.00 0.00 N ATOM 103 CA GLY A 8 -13.105 2.669 2.060 1.00 0.00 C ATOM 104 C GLY A 8 -12.229 3.309 0.996 1.00 0.00 C ATOM 105 O GLY A 8 -12.605 4.318 0.396 1.00 0.00 O ATOM 0 H GLY A 8 -12.295 0.804 2.573 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -13.917 2.122 1.580 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -13.562 3.449 2.669 1.00 0.00 H new ATOM 109 N ASN A 9 -11.044 2.702 0.769 1.00 0.00 N ATOM 110 CA ASN A 9 -10.044 3.169 -0.216 1.00 0.00 C ATOM 111 C ASN A 9 -9.626 4.631 0.040 1.00 0.00 C ATOM 112 O ASN A 9 -9.992 5.548 -0.708 1.00 0.00 O ATOM 113 CB ASN A 9 -10.543 2.980 -1.665 1.00 0.00 C ATOM 114 CG ASN A 9 -10.660 1.519 -2.056 1.00 0.00 C ATOM 115 OD1 ASN A 9 -9.586 0.967 -2.609 1.00 0.00 O flip ATOM 116 ND2 ASN A 9 -11.703 0.895 -1.864 1.00 0.00 N flip ATOM 0 H ASN A 9 -10.751 1.864 1.271 1.00 0.00 H new ATOM 0 HA ASN A 9 -9.158 2.548 -0.086 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -11.515 3.461 -1.776 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.859 3.482 -2.349 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -12.504 1.360 -1.436 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -11.767 -0.087 -2.133 1.00 0.00 H new ATOM 123 N ARG A 10 -8.873 4.827 1.127 1.00 0.00 N ATOM 124 CA ARG A 10 -8.377 6.151 1.521 1.00 0.00 C ATOM 125 C ARG A 10 -6.941 6.350 1.004 1.00 0.00 C ATOM 126 O ARG A 10 -6.572 5.766 -0.021 1.00 0.00 O ATOM 127 CB ARG A 10 -8.451 6.294 3.052 1.00 0.00 C ATOM 128 CG ARG A 10 -9.863 6.485 3.586 1.00 0.00 C ATOM 129 CD ARG A 10 -9.871 6.648 5.097 1.00 0.00 C ATOM 130 NE ARG A 10 -11.226 6.846 5.622 1.00 0.00 N ATOM 131 CZ ARG A 10 -11.517 7.125 6.901 1.00 0.00 C ATOM 132 NH1 ARG A 10 -10.556 7.246 7.816 1.00 0.00 N ATOM 133 NH2 ARG A 10 -12.783 7.284 7.265 1.00 0.00 N ATOM 0 H ARG A 10 -8.591 4.076 1.757 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.001 6.926 1.076 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.016 5.406 3.511 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -7.840 7.143 3.358 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -10.313 7.363 3.122 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -10.477 5.628 3.308 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -9.429 5.765 5.559 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.248 7.498 5.373 1.00 0.00 H new ATOM 0 HE ARG A 10 -12.004 6.766 4.967 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -9.579 7.126 7.548 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -10.797 7.459 8.784 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -13.528 7.194 6.574 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -13.012 7.496 8.236 1.00 0.00 H new ATOM 147 N ALA A 11 -6.139 7.184 1.693 1.00 0.00 N ATOM 148 CA ALA A 11 -4.744 7.432 1.309 1.00 0.00 C ATOM 149 C ALA A 11 -3.873 7.666 2.541 1.00 0.00 C ATOM 150 O ALA A 11 -4.283 8.373 3.467 1.00 0.00 O ATOM 151 CB ALA A 11 -4.644 8.622 0.363 1.00 0.00 C ATOM 0 H ALA A 11 -6.439 7.698 2.522 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.380 6.545 0.790 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.601 8.786 0.093 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.225 8.421 -0.537 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.035 9.512 0.856 1.00 0.00 H new ATOM 157 N CYS A 12 -2.672 7.069 2.546 1.00 0.00 N ATOM 158 CA CYS A 12 -1.739 7.215 3.668 1.00 0.00 C ATOM 159 C CYS A 12 -0.645 8.229 3.337 1.00 0.00 C ATOM 160 O CYS A 12 0.134 8.034 2.396 1.00 0.00 O ATOM 161 CB CYS A 12 -1.116 5.864 4.030 1.00 0.00 C ATOM 162 SG CYS A 12 -2.293 4.654 4.718 1.00 0.00 S ATOM 0 H CYS A 12 -2.326 6.482 1.787 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.300 7.582 4.527 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.656 5.439 3.138 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.317 6.028 4.753 1.00 0.00 H new ATOM 167 N ALA A 13 -0.603 9.323 4.116 1.00 0.00 N ATOM 168 CA ALA A 13 0.388 10.392 3.923 1.00 0.00 C ATOM 169 C ALA A 13 0.830 11.018 5.259 1.00 0.00 C ATOM 170 O ALA A 13 1.396 12.119 5.282 1.00 0.00 O ATOM 171 CB ALA A 13 -0.173 11.463 2.990 1.00 0.00 C ATOM 0 H ALA A 13 -1.248 9.489 4.889 1.00 0.00 H new ATOM 0 HA ALA A 13 1.272 9.946 3.468 1.00 0.00 H new ATOM 0 HB1 ALA A 13 0.568 12.251 2.853 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.411 11.016 2.025 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.077 11.888 3.426 1.00 0.00 H new ATOM 177 N ASN A 14 0.594 10.301 6.368 1.00 0.00 N ATOM 178 CA ASN A 14 0.956 10.790 7.704 1.00 0.00 C ATOM 179 C ASN A 14 2.361 10.336 8.111 1.00 0.00 C ATOM 180 O ASN A 14 3.260 11.163 8.283 1.00 0.00 O ATOM 181 CB ASN A 14 -0.084 10.342 8.744 1.00 0.00 C ATOM 182 CG ASN A 14 -1.419 11.044 8.575 1.00 0.00 C ATOM 183 OD1 ASN A 14 -2.294 10.571 7.850 1.00 0.00 O ATOM 184 ND2 ASN A 14 -1.580 12.178 9.246 1.00 0.00 N ATOM 0 H ASN A 14 0.154 9.381 6.364 1.00 0.00 H new ATOM 0 HA ASN A 14 0.963 11.879 7.666 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.231 9.265 8.664 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.301 10.538 9.745 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.457 12.694 9.172 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.827 12.533 9.836 1.00 0.00 H new ATOM 191 N GLN A 15 2.530 9.022 8.260 1.00 0.00 N ATOM 192 CA GLN A 15 3.819 8.423 8.647 1.00 0.00 C ATOM 193 C GLN A 15 4.056 7.105 7.915 1.00 0.00 C ATOM 194 O GLN A 15 5.175 6.820 7.479 1.00 0.00 O ATOM 195 CB GLN A 15 3.885 8.196 10.165 1.00 0.00 C ATOM 196 CG GLN A 15 4.044 9.476 10.974 1.00 0.00 C ATOM 197 CD GLN A 15 4.107 9.219 12.467 1.00 0.00 C ATOM 198 OE1 GLN A 15 3.084 9.202 13.150 1.00 0.00 O ATOM 199 NE2 GLN A 15 5.315 9.017 12.981 1.00 0.00 N ATOM 0 H GLN A 15 1.784 8.341 8.118 1.00 0.00 H new ATOM 0 HA GLN A 15 4.604 9.124 8.362 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.977 7.685 10.486 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.720 7.531 10.387 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.952 9.990 10.659 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.209 10.143 10.759 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.137 9.040 12.377 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.421 8.839 13.980 1.00 0.00 H new ATOM 208 N LEU A 16 2.991 6.316 7.793 1.00 0.00 N ATOM 209 CA LEU A 16 3.039 5.018 7.118 1.00 0.00 C ATOM 210 C LEU A 16 2.505 5.146 5.680 1.00 0.00 C ATOM 211 O LEU A 16 2.123 6.244 5.260 1.00 0.00 O ATOM 212 CB LEU A 16 2.268 3.943 7.942 1.00 0.00 C ATOM 213 CG LEU A 16 0.768 4.192 8.221 1.00 0.00 C ATOM 214 CD1 LEU A 16 0.097 2.895 8.640 1.00 0.00 C ATOM 215 CD2 LEU A 16 0.555 5.248 9.305 1.00 0.00 C ATOM 0 H LEU A 16 2.070 6.557 8.159 1.00 0.00 H new ATOM 0 HA LEU A 16 4.075 4.686 7.052 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.358 2.991 7.419 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.773 3.829 8.901 1.00 0.00 H new ATOM 0 HG LEU A 16 0.322 4.563 7.298 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.960 3.078 8.835 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.196 2.159 7.842 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.572 2.515 9.544 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.513 5.391 9.469 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.023 4.917 10.232 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.003 6.190 8.988 1.00 0.00 H new ATOM 227 N CYS A 17 2.479 4.032 4.930 1.00 0.00 N ATOM 228 CA CYS A 17 2.025 4.066 3.538 1.00 0.00 C ATOM 229 C CYS A 17 0.964 3.017 3.234 1.00 0.00 C ATOM 230 O CYS A 17 0.997 1.901 3.755 1.00 0.00 O ATOM 231 CB CYS A 17 3.222 3.910 2.585 1.00 0.00 C ATOM 232 SG CYS A 17 3.722 2.186 2.264 1.00 0.00 S ATOM 0 H CYS A 17 2.764 3.111 5.262 1.00 0.00 H new ATOM 0 HA CYS A 17 1.557 5.038 3.381 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.977 4.386 1.635 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.073 4.449 3.001 1.00 0.00 H new ATOM 237 N CYS A 18 0.036 3.415 2.361 1.00 0.00 N ATOM 238 CA CYS A 18 -1.085 2.581 1.931 1.00 0.00 C ATOM 239 C CYS A 18 -0.757 1.721 0.712 1.00 0.00 C ATOM 240 O CYS A 18 0.140 2.035 -0.075 1.00 0.00 O ATOM 241 CB CYS A 18 -2.274 3.475 1.586 1.00 0.00 C ATOM 242 SG CYS A 18 -3.782 2.575 1.105 1.00 0.00 S ATOM 0 H CYS A 18 0.043 4.338 1.928 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.315 1.909 2.758 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.501 4.104 2.447 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.988 4.140 0.771 1.00 0.00 H new ATOM 247 N SER A 19 -1.517 0.631 0.592 1.00 0.00 N ATOM 248 CA SER A 19 -1.413 -0.301 -0.522 1.00 0.00 C ATOM 249 C SER A 19 -2.784 -0.468 -1.189 1.00 0.00 C ATOM 250 O SER A 19 -3.811 -0.127 -0.593 1.00 0.00 O ATOM 251 CB SER A 19 -0.916 -1.652 -0.024 1.00 0.00 C ATOM 252 OG SER A 19 -0.618 -2.526 -1.100 1.00 0.00 O ATOM 0 H SER A 19 -2.228 0.372 1.275 1.00 0.00 H new ATOM 0 HA SER A 19 -0.705 0.093 -1.250 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.025 -1.510 0.588 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.673 -2.106 0.616 1.00 0.00 H new ATOM 0 HG SER A 19 -0.300 -3.383 -0.747 1.00 0.00 H new ATOM 258 N GLN A 20 -2.797 -0.995 -2.422 1.00 0.00 N ATOM 259 CA GLN A 20 -4.049 -1.224 -3.156 1.00 0.00 C ATOM 260 C GLN A 20 -4.571 -2.642 -2.874 1.00 0.00 C ATOM 261 O GLN A 20 -4.513 -3.534 -3.730 1.00 0.00 O ATOM 262 CB GLN A 20 -3.845 -0.997 -4.663 1.00 0.00 C ATOM 263 CG GLN A 20 -3.692 0.467 -5.050 1.00 0.00 C ATOM 264 CD GLN A 20 -3.534 0.661 -6.545 1.00 0.00 C ATOM 265 OE1 GLN A 20 -2.420 0.658 -7.069 1.00 0.00 O ATOM 266 NE2 GLN A 20 -4.652 0.832 -7.241 1.00 0.00 N ATOM 0 H GLN A 20 -1.957 -1.270 -2.930 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.795 -0.508 -2.812 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -2.959 -1.543 -4.986 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.693 -1.419 -5.202 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -4.564 1.023 -4.705 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -2.825 0.885 -4.539 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -5.554 0.827 -6.766 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -4.608 0.968 -8.251 1.00 0.00 H new ATOM 275 N TYR A 21 -5.068 -2.834 -1.639 1.00 0.00 N ATOM 276 CA TYR A 21 -5.593 -4.131 -1.175 1.00 0.00 C ATOM 277 C TYR A 21 -6.343 -3.956 0.149 1.00 0.00 C ATOM 278 O TYR A 21 -7.508 -4.343 0.274 1.00 0.00 O ATOM 279 CB TYR A 21 -4.435 -5.166 -1.032 1.00 0.00 C ATOM 280 CG TYR A 21 -4.598 -6.188 0.084 1.00 0.00 C ATOM 281 CD1 TYR A 21 -5.395 -7.312 -0.084 1.00 0.00 C ATOM 282 CD2 TYR A 21 -3.951 -6.019 1.302 1.00 0.00 C ATOM 283 CE1 TYR A 21 -5.545 -8.240 0.928 1.00 0.00 C ATOM 284 CE2 TYR A 21 -4.095 -6.943 2.321 1.00 0.00 C ATOM 285 CZ TYR A 21 -4.893 -8.052 2.128 1.00 0.00 C ATOM 286 OH TYR A 21 -5.039 -8.974 3.139 1.00 0.00 O ATOM 0 H TYR A 21 -5.117 -2.097 -0.936 1.00 0.00 H new ATOM 0 HA TYR A 21 -6.296 -4.513 -1.915 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.331 -5.700 -1.976 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -3.504 -4.622 -0.869 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -5.907 -7.464 -1.023 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -3.326 -5.152 1.455 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -6.170 -9.108 0.780 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.586 -6.797 3.262 1.00 0.00 H new ATOM 0 HH TYR A 21 -4.513 -8.693 3.916 1.00 0.00 H new ATOM 296 N GLY A 22 -5.645 -3.372 1.117 1.00 0.00 N ATOM 297 CA GLY A 22 -6.195 -3.152 2.446 1.00 0.00 C ATOM 298 C GLY A 22 -5.121 -3.172 3.516 1.00 0.00 C ATOM 299 O GLY A 22 -5.401 -3.529 4.665 1.00 0.00 O ATOM 0 H GLY A 22 -4.687 -3.040 1.002 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.713 -2.193 2.470 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.937 -3.920 2.663 1.00 0.00 H new ATOM 303 N PHE A 23 -3.889 -2.787 3.141 1.00 0.00 N ATOM 304 CA PHE A 23 -2.770 -2.781 4.081 1.00 0.00 C ATOM 305 C PHE A 23 -1.943 -1.492 4.004 1.00 0.00 C ATOM 306 O PHE A 23 -1.360 -1.173 2.960 1.00 0.00 O ATOM 307 CB PHE A 23 -1.843 -3.991 3.834 1.00 0.00 C ATOM 308 CG PHE A 23 -1.154 -4.545 5.069 1.00 0.00 C ATOM 309 CD1 PHE A 23 -0.814 -3.735 6.152 1.00 0.00 C ATOM 310 CD2 PHE A 23 -0.851 -5.896 5.138 1.00 0.00 C ATOM 311 CE1 PHE A 23 -0.196 -4.265 7.268 1.00 0.00 C ATOM 312 CE2 PHE A 23 -0.230 -6.429 6.252 1.00 0.00 C ATOM 313 CZ PHE A 23 0.097 -5.613 7.318 1.00 0.00 C ATOM 0 H PHE A 23 -3.650 -2.479 2.198 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.207 -2.843 5.078 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.428 -4.789 3.376 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.080 -3.701 3.112 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.037 -2.679 6.118 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -1.104 -6.541 4.310 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.058 -3.625 8.100 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -0.000 -7.484 6.289 1.00 0.00 H new ATOM 0 HZ PHE A 23 0.581 -6.029 8.189 1.00 0.00 H new ATOM 323 N CYS A 24 -1.934 -0.746 5.112 1.00 0.00 N ATOM 324 CA CYS A 24 -1.131 0.465 5.237 1.00 0.00 C ATOM 325 C CYS A 24 -0.174 0.311 6.424 1.00 0.00 C ATOM 326 O CYS A 24 -0.614 0.046 7.549 1.00 0.00 O ATOM 327 CB CYS A 24 -2.024 1.696 5.417 1.00 0.00 C ATOM 328 SG CYS A 24 -1.104 3.263 5.595 1.00 0.00 S ATOM 0 H CYS A 24 -2.483 -0.967 5.943 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.554 0.609 4.323 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.693 1.775 4.560 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.650 1.552 6.298 1.00 0.00 H new ATOM 333 N GLY A 25 1.131 0.475 6.165 1.00 0.00 N ATOM 334 CA GLY A 25 2.136 0.328 7.212 1.00 0.00 C ATOM 335 C GLY A 25 3.503 0.850 6.803 1.00 0.00 C ATOM 336 O GLY A 25 3.604 1.882 6.138 1.00 0.00 O ATOM 0 H GLY A 25 1.507 0.707 5.246 1.00 0.00 H new ATOM 0 HA2 GLY A 25 1.803 0.859 8.104 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.221 -0.725 7.480 1.00 0.00 H new ATOM 340 N SER A 26 4.555 0.121 7.199 1.00 0.00 N ATOM 341 CA SER A 26 5.939 0.511 6.896 1.00 0.00 C ATOM 342 C SER A 26 6.748 -0.632 6.280 1.00 0.00 C ATOM 343 O SER A 26 7.763 -0.391 5.622 1.00 0.00 O ATOM 344 CB SER A 26 6.635 0.978 8.168 1.00 0.00 C ATOM 345 OG SER A 26 6.079 2.191 8.644 1.00 0.00 O ATOM 0 H SER A 26 4.473 -0.745 7.732 1.00 0.00 H new ATOM 0 HA SER A 26 5.889 1.319 6.166 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.547 0.209 8.936 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.699 1.115 7.974 1.00 0.00 H new ATOM 0 HG SER A 26 6.544 2.465 9.462 1.00 0.00 H new ATOM 351 N THR A 27 6.289 -1.870 6.502 1.00 0.00 N ATOM 352 CA THR A 27 6.956 -3.083 5.997 1.00 0.00 C ATOM 353 C THR A 27 7.111 -3.064 4.462 1.00 0.00 C ATOM 354 O THR A 27 6.420 -2.312 3.769 1.00 0.00 O ATOM 355 CB THR A 27 6.189 -4.353 6.447 1.00 0.00 C ATOM 356 OG1 THR A 27 5.682 -4.172 7.777 1.00 0.00 O ATOM 357 CG2 THR A 27 7.077 -5.596 6.426 1.00 0.00 C ATOM 0 H THR A 27 5.443 -2.062 7.038 1.00 0.00 H new ATOM 0 HA THR A 27 7.958 -3.102 6.425 1.00 0.00 H new ATOM 0 HB THR A 27 5.371 -4.502 5.742 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.717 -4.340 7.785 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.499 -6.462 6.748 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.446 -5.763 5.414 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.921 -5.452 7.101 1.00 0.00 H new ATOM 365 N SER A 28 8.026 -3.908 3.958 1.00 0.00 N ATOM 366 CA SER A 28 8.323 -4.001 2.525 1.00 0.00 C ATOM 367 C SER A 28 7.314 -4.890 1.783 1.00 0.00 C ATOM 368 O SER A 28 7.635 -5.981 1.294 1.00 0.00 O ATOM 369 CB SER A 28 9.753 -4.508 2.332 1.00 0.00 C ATOM 370 OG SER A 28 10.155 -4.422 0.974 1.00 0.00 O ATOM 0 H SER A 28 8.578 -4.543 4.534 1.00 0.00 H new ATOM 0 HA SER A 28 8.234 -3.005 2.092 1.00 0.00 H new ATOM 0 HB2 SER A 28 10.434 -3.925 2.952 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.822 -5.542 2.668 1.00 0.00 H new ATOM 0 HG SER A 28 11.073 -4.752 0.883 1.00 0.00 H new ATOM 376 N GLU A 29 6.081 -4.392 1.733 1.00 0.00 N ATOM 377 CA GLU A 29 4.958 -5.047 1.052 1.00 0.00 C ATOM 378 C GLU A 29 3.995 -3.962 0.610 1.00 0.00 C ATOM 379 O GLU A 29 3.478 -3.976 -0.510 1.00 0.00 O ATOM 380 CB GLU A 29 4.241 -6.063 1.968 1.00 0.00 C ATOM 381 CG GLU A 29 5.019 -7.356 2.204 1.00 0.00 C ATOM 382 CD GLU A 29 4.928 -8.326 1.038 1.00 0.00 C ATOM 383 OE1 GLU A 29 4.001 -9.163 1.034 1.00 0.00 O ATOM 384 OE2 GLU A 29 5.781 -8.245 0.130 1.00 0.00 O ATOM 0 H GLU A 29 5.826 -3.507 2.171 1.00 0.00 H new ATOM 0 HA GLU A 29 5.331 -5.610 0.197 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.044 -5.591 2.930 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.274 -6.310 1.530 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.066 -7.115 2.388 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.641 -7.842 3.104 1.00 0.00 H new ATOM 391 N TYR A 30 3.773 -3.024 1.532 1.00 0.00 N ATOM 392 CA TYR A 30 2.927 -1.858 1.303 1.00 0.00 C ATOM 393 C TYR A 30 3.782 -0.689 0.827 1.00 0.00 C ATOM 394 O TYR A 30 3.359 0.098 -0.025 1.00 0.00 O ATOM 395 CB TYR A 30 2.157 -1.464 2.583 1.00 0.00 C ATOM 396 CG TYR A 30 2.414 -2.354 3.795 1.00 0.00 C ATOM 397 CD1 TYR A 30 3.106 -1.873 4.899 1.00 0.00 C ATOM 398 CD2 TYR A 30 1.959 -3.671 3.833 1.00 0.00 C ATOM 399 CE1 TYR A 30 3.332 -2.672 6.002 1.00 0.00 C ATOM 400 CE2 TYR A 30 2.188 -4.474 4.931 1.00 0.00 C ATOM 401 CZ TYR A 30 2.872 -3.971 6.013 1.00 0.00 C ATOM 402 OH TYR A 30 3.097 -4.767 7.112 1.00 0.00 O ATOM 0 H TYR A 30 4.180 -3.055 2.467 1.00 0.00 H new ATOM 0 HA TYR A 30 2.195 -2.111 0.536 1.00 0.00 H new ATOM 0 HB2 TYR A 30 2.418 -0.438 2.844 1.00 0.00 H new ATOM 0 HB3 TYR A 30 1.089 -1.475 2.364 1.00 0.00 H new ATOM 0 HD1 TYR A 30 3.473 -0.857 4.895 1.00 0.00 H new ATOM 0 HD2 TYR A 30 1.418 -4.070 2.988 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.868 -2.280 6.854 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.832 -5.493 4.941 1.00 0.00 H new ATOM 0 HH TYR A 30 2.254 -5.178 7.396 1.00 0.00 H new ATOM 412 N CYS A 31 4.988 -0.598 1.393 1.00 0.00 N ATOM 413 CA CYS A 31 5.949 0.437 1.031 1.00 0.00 C ATOM 414 C CYS A 31 7.021 -0.177 0.132 1.00 0.00 C ATOM 415 O CYS A 31 8.193 -0.303 0.515 1.00 0.00 O ATOM 416 CB CYS A 31 6.573 1.073 2.285 1.00 0.00 C ATOM 417 SG CYS A 31 5.395 1.934 3.386 1.00 0.00 S ATOM 0 H CYS A 31 5.321 -1.239 2.113 1.00 0.00 H new ATOM 0 HA CYS A 31 5.438 1.233 0.489 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.077 0.293 2.856 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.338 1.783 1.971 1.00 0.00 H new ATOM 422 N SER A 32 6.595 -0.573 -1.074 1.00 0.00 N ATOM 423 CA SER A 32 7.491 -1.211 -2.044 1.00 0.00 C ATOM 424 C SER A 32 8.382 -0.204 -2.772 1.00 0.00 C ATOM 425 O SER A 32 7.898 0.792 -3.318 1.00 0.00 O ATOM 426 CB SER A 32 6.679 -2.010 -3.058 1.00 0.00 C ATOM 427 OG SER A 32 6.179 -3.206 -2.487 1.00 0.00 O ATOM 0 H SER A 32 5.635 -0.462 -1.401 1.00 0.00 H new ATOM 0 HA SER A 32 8.147 -1.877 -1.483 1.00 0.00 H new ATOM 0 HB2 SER A 32 5.850 -1.404 -3.422 1.00 0.00 H new ATOM 0 HB3 SER A 32 7.302 -2.248 -3.920 1.00 0.00 H new ATOM 0 HG SER A 32 5.661 -3.697 -3.158 1.00 0.00 H new ATOM 433 N ARG A 33 9.688 -0.486 -2.760 1.00 0.00 N ATOM 434 CA ARG A 33 10.686 0.359 -3.425 1.00 0.00 C ATOM 435 C ARG A 33 11.116 -0.253 -4.762 1.00 0.00 C ATOM 436 O ARG A 33 11.449 0.467 -5.708 1.00 0.00 O ATOM 437 CB ARG A 33 11.911 0.602 -2.513 1.00 0.00 C ATOM 438 CG ARG A 33 12.544 -0.657 -1.916 1.00 0.00 C ATOM 439 CD ARG A 33 13.772 -0.324 -1.084 1.00 0.00 C ATOM 440 NE ARG A 33 14.397 -1.526 -0.521 1.00 0.00 N ATOM 441 CZ ARG A 33 15.601 -1.556 0.069 1.00 0.00 C ATOM 442 NH1 ARG A 33 16.338 -0.453 0.189 1.00 0.00 N ATOM 443 NH2 ARG A 33 16.069 -2.703 0.543 1.00 0.00 N ATOM 0 H ARG A 33 10.082 -1.302 -2.292 1.00 0.00 H new ATOM 0 HA ARG A 33 10.223 1.325 -3.626 1.00 0.00 H new ATOM 0 HB2 ARG A 33 12.670 1.133 -3.087 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.611 1.259 -1.697 1.00 0.00 H new ATOM 0 HG2 ARG A 33 11.812 -1.174 -1.295 1.00 0.00 H new ATOM 0 HG3 ARG A 33 12.821 -1.341 -2.718 1.00 0.00 H new ATOM 0 HD2 ARG A 33 14.497 0.205 -1.703 1.00 0.00 H new ATOM 0 HD3 ARG A 33 13.490 0.351 -0.276 1.00 0.00 H new ATOM 0 HE ARG A 33 13.878 -2.402 -0.583 1.00 0.00 H new ATOM 0 HH11 ARG A 33 15.989 0.435 -0.171 1.00 0.00 H new ATOM 0 HH12 ARG A 33 17.251 -0.497 0.641 1.00 0.00 H new ATOM 0 HH21 ARG A 33 15.514 -3.555 0.458 1.00 0.00 H new ATOM 0 HH22 ARG A 33 16.984 -2.734 0.993 1.00 0.00 H new ATOM 457 N ALA A 34 11.101 -1.588 -4.815 1.00 0.00 N ATOM 458 CA ALA A 34 11.471 -2.338 -6.019 1.00 0.00 C ATOM 459 C ALA A 34 10.237 -2.704 -6.840 1.00 0.00 C ATOM 460 O ALA A 34 10.286 -2.730 -8.072 1.00 0.00 O ATOM 461 CB ALA A 34 12.252 -3.589 -5.643 1.00 0.00 C ATOM 0 H ALA A 34 10.833 -2.178 -4.027 1.00 0.00 H new ATOM 0 HA ALA A 34 12.106 -1.700 -6.634 1.00 0.00 H new ATOM 0 HB1 ALA A 34 12.520 -4.136 -6.547 1.00 0.00 H new ATOM 0 HB2 ALA A 34 13.158 -3.305 -5.108 1.00 0.00 H new ATOM 0 HB3 ALA A 34 11.638 -4.223 -5.004 1.00 0.00 H new ATOM 467 N ASN A 35 9.139 -2.984 -6.134 1.00 0.00 N ATOM 468 CA ASN A 35 7.864 -3.339 -6.766 1.00 0.00 C ATOM 469 C ASN A 35 6.960 -2.110 -6.909 1.00 0.00 C ATOM 470 O ASN A 35 6.019 -2.116 -7.709 1.00 0.00 O ATOM 471 CB ASN A 35 7.153 -4.439 -5.966 1.00 0.00 C ATOM 472 CG ASN A 35 7.792 -5.801 -6.162 1.00 0.00 C ATOM 473 OD1 ASN A 35 8.698 -6.187 -5.424 1.00 0.00 O ATOM 474 ND2 ASN A 35 7.322 -6.536 -7.164 1.00 0.00 N ATOM 0 H ASN A 35 9.107 -2.972 -5.115 1.00 0.00 H new ATOM 0 HA ASN A 35 8.078 -3.720 -7.765 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.169 -4.182 -4.907 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.106 -4.485 -6.267 1.00 0.00 H new ATOM 0 HD21 ASN A 35 7.714 -7.460 -7.346 1.00 0.00 H new ATOM 0 HD22 ASN A 35 6.569 -6.176 -7.751 1.00 0.00 H new ATOM 481 N GLY A 36 7.258 -1.061 -6.125 1.00 0.00 N ATOM 482 CA GLY A 36 6.491 0.179 -6.173 1.00 0.00 C ATOM 483 C GLY A 36 5.336 0.211 -5.188 1.00 0.00 C ATOM 484 O GLY A 36 4.465 -0.663 -5.221 1.00 0.00 O ATOM 0 H GLY A 36 8.025 -1.054 -5.453 1.00 0.00 H new ATOM 0 HA2 GLY A 36 7.157 1.018 -5.969 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.103 0.319 -7.182 1.00 0.00 H new ATOM 488 N CYS A 37 5.333 1.227 -4.309 1.00 0.00 N ATOM 489 CA CYS A 37 4.272 1.396 -3.307 1.00 0.00 C ATOM 490 C CYS A 37 3.075 2.138 -3.926 1.00 0.00 C ATOM 491 O CYS A 37 3.081 2.416 -5.132 1.00 0.00 O ATOM 492 CB CYS A 37 4.819 2.139 -2.067 1.00 0.00 C ATOM 493 SG CYS A 37 5.135 3.918 -2.317 1.00 0.00 S ATOM 0 H CYS A 37 6.057 1.945 -4.274 1.00 0.00 H new ATOM 0 HA CYS A 37 3.927 0.415 -2.981 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.109 2.022 -1.249 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.747 1.660 -1.754 1.00 0.00 H new ATOM 498 N GLN A 38 2.057 2.458 -3.116 1.00 0.00 N ATOM 499 CA GLN A 38 0.873 3.142 -3.627 1.00 0.00 C ATOM 500 C GLN A 38 0.784 4.549 -3.054 1.00 0.00 C ATOM 501 O GLN A 38 0.760 5.528 -3.805 1.00 0.00 O ATOM 502 CB GLN A 38 -0.393 2.326 -3.315 1.00 0.00 C ATOM 503 CG GLN A 38 -0.237 0.824 -3.563 1.00 0.00 C ATOM 504 CD GLN A 38 -0.212 0.438 -5.040 1.00 0.00 C ATOM 505 OE1 GLN A 38 0.264 1.191 -5.895 1.00 0.00 O ATOM 506 NE2 GLN A 38 -0.726 -0.747 -5.347 1.00 0.00 N ATOM 0 H GLN A 38 2.033 2.255 -2.117 1.00 0.00 H new ATOM 0 HA GLN A 38 0.955 3.229 -4.710 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -0.669 2.486 -2.273 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -1.215 2.702 -3.924 1.00 0.00 H new ATOM 0 HG2 GLN A 38 0.685 0.482 -3.093 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -1.057 0.298 -3.074 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -1.110 -1.342 -4.613 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -0.737 -1.063 -6.317 1.00 0.00 H new ATOM 515 N SER A 39 0.733 4.643 -1.720 1.00 0.00 N ATOM 516 CA SER A 39 0.676 5.932 -1.037 1.00 0.00 C ATOM 517 C SER A 39 2.081 6.493 -0.778 1.00 0.00 C ATOM 518 O SER A 39 3.081 5.897 -1.192 1.00 0.00 O ATOM 519 CB SER A 39 -0.093 5.771 0.266 1.00 0.00 C ATOM 520 OG SER A 39 -1.470 6.056 0.085 1.00 0.00 O ATOM 0 H SER A 39 0.730 3.837 -1.095 1.00 0.00 H new ATOM 0 HA SER A 39 0.160 6.648 -1.677 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.025 4.753 0.638 1.00 0.00 H new ATOM 0 HB3 SER A 39 0.323 6.437 1.022 1.00 0.00 H new ATOM 0 HG SER A 39 -1.816 5.532 -0.667 1.00 0.00 H new ATOM 526 N ASN A 40 2.140 7.649 -0.093 1.00 0.00 N ATOM 527 CA ASN A 40 3.402 8.326 0.230 1.00 0.00 C ATOM 528 C ASN A 40 4.293 7.462 1.138 1.00 0.00 C ATOM 529 O ASN A 40 4.216 7.534 2.372 1.00 0.00 O ATOM 530 CB ASN A 40 3.100 9.676 0.892 1.00 0.00 C ATOM 531 CG ASN A 40 4.189 10.707 0.650 1.00 0.00 C ATOM 532 OD1 ASN A 40 4.146 11.455 -0.326 1.00 0.00 O ATOM 533 ND2 ASN A 40 5.171 10.750 1.543 1.00 0.00 N ATOM 0 H ASN A 40 1.313 8.137 0.251 1.00 0.00 H new ATOM 0 HA ASN A 40 3.953 8.491 -0.696 1.00 0.00 H new ATOM 0 HB2 ASN A 40 2.153 10.058 0.511 1.00 0.00 H new ATOM 0 HB3 ASN A 40 2.976 9.530 1.965 1.00 0.00 H new ATOM 0 HD21 ASN A 40 5.930 11.423 1.434 1.00 0.00 H new ATOM 0 HD22 ASN A 40 5.166 10.110 2.338 1.00 0.00 H new ATOM 540 N CYS A 41 5.117 6.627 0.501 1.00 0.00 N ATOM 541 CA CYS A 41 6.033 5.740 1.221 1.00 0.00 C ATOM 542 C CYS A 41 7.442 6.336 1.298 1.00 0.00 C ATOM 543 O CYS A 41 7.944 6.619 2.390 1.00 0.00 O ATOM 544 CB CYS A 41 6.050 4.340 0.567 1.00 0.00 C ATOM 545 SG CYS A 41 6.736 4.295 -1.126 1.00 0.00 S ATOM 0 H CYS A 41 5.168 6.547 -0.515 1.00 0.00 H new ATOM 0 HA CYS A 41 5.672 5.635 2.244 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.631 3.667 1.197 1.00 0.00 H new ATOM 0 HB3 CYS A 41 5.031 3.954 0.542 1.00 0.00 H new ATOM 550 N ARG A 42 8.058 6.517 0.137 1.00 0.00 N ATOM 551 CA ARG A 42 9.410 7.084 0.034 1.00 0.00 C ATOM 552 C ARG A 42 9.389 8.504 -0.557 1.00 0.00 C ATOM 553 O ARG A 42 10.392 9.221 -0.485 1.00 0.00 O ATOM 554 CB ARG A 42 10.335 6.161 -0.803 1.00 0.00 C ATOM 555 CG ARG A 42 9.753 5.696 -2.141 1.00 0.00 C ATOM 556 CD ARG A 42 10.697 4.744 -2.859 1.00 0.00 C ATOM 557 NE ARG A 42 10.136 4.265 -4.128 1.00 0.00 N ATOM 558 CZ ARG A 42 10.801 3.522 -5.024 1.00 0.00 C ATOM 559 NH1 ARG A 42 12.065 3.156 -4.814 1.00 0.00 N ATOM 560 NH2 ARG A 42 10.194 3.144 -6.140 1.00 0.00 N ATOM 0 H ARG A 42 7.641 6.278 -0.763 1.00 0.00 H new ATOM 0 HA ARG A 42 9.810 7.152 1.046 1.00 0.00 H new ATOM 0 HB2 ARG A 42 11.270 6.688 -0.995 1.00 0.00 H new ATOM 0 HB3 ARG A 42 10.581 5.282 -0.207 1.00 0.00 H new ATOM 0 HG2 ARG A 42 8.796 5.202 -1.971 1.00 0.00 H new ATOM 0 HG3 ARG A 42 9.557 6.561 -2.774 1.00 0.00 H new ATOM 0 HD2 ARG A 42 11.645 5.248 -3.049 1.00 0.00 H new ATOM 0 HD3 ARG A 42 10.913 3.892 -2.214 1.00 0.00 H new ATOM 0 HE ARG A 42 9.171 4.515 -4.344 1.00 0.00 H new ATOM 0 HH11 ARG A 42 12.543 3.441 -3.959 1.00 0.00 H new ATOM 0 HH12 ARG A 42 12.554 2.590 -5.508 1.00 0.00 H new ATOM 0 HH21 ARG A 42 9.227 3.419 -6.313 1.00 0.00 H new ATOM 0 HH22 ARG A 42 10.694 2.579 -6.826 1.00 0.00 H new ATOM 574 N GLY A 43 8.244 8.896 -1.133 1.00 0.00 N ATOM 575 CA GLY A 43 8.106 10.218 -1.726 1.00 0.00 C ATOM 576 C GLY A 43 8.246 10.194 -3.235 1.00 0.00 C ATOM 577 O GLY A 43 7.218 10.027 -3.924 1.00 0.00 O ATOM 578 OXT GLY A 43 9.383 10.343 -3.729 1.00 0.00 O ATOM 0 H GLY A 43 7.409 8.314 -1.197 1.00 0.00 H new ATOM 0 HA2 GLY A 43 7.133 10.632 -1.461 1.00 0.00 H new ATOM 0 HA3 GLY A 43 8.860 10.882 -1.305 1.00 0.00 H new TER 582 GLY A 43