USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=11 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 X(o=0,f=0) USER MOD Set 1.2: A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 GLN :FLIP amide:sc= 1.19 F(o=-0.23,f=1.2) USER MOD Single : A 1 GLN N :NH3+ -171:sc= 0 (180deg=-0.0524) USER MOD Single : A 2 ASN :FLIP amide:sc= -1.35 F(o=-2.7!,f=-1.3) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=-0.32) 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= -0.892! 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 27 THR OG1 : rot 92:sc= 0.151 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : 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 50:sc= 0.601 USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -4.084 -0.693 10.596 1.00 0.00 N ATOM 2 CA GLN A 1 -4.510 -0.382 9.206 1.00 0.00 C ATOM 3 C GLN A 1 -5.036 1.046 9.106 1.00 0.00 C ATOM 4 O GLN A 1 -5.863 1.468 9.919 1.00 0.00 O ATOM 5 CB GLN A 1 -5.593 -1.364 8.744 1.00 0.00 C ATOM 6 CG GLN A 1 -5.070 -2.761 8.451 1.00 0.00 C ATOM 7 CD GLN A 1 -6.182 -3.768 8.231 1.00 0.00 C ATOM 8 OE1 GLN A 1 -6.622 -4.409 9.308 1.00 0.00 O flip ATOM 9 NE2 GLN A 1 -6.643 -3.967 7.107 1.00 0.00 N flip ATOM 0 H1 GLN A 1 -3.591 -1.609 10.611 1.00 0.00 H new ATOM 0 H2 GLN A 1 -3.442 0.051 10.937 1.00 0.00 H new ATOM 0 H3 GLN A 1 -4.920 -0.739 11.213 1.00 0.00 H new ATOM 0 HA GLN A 1 -3.639 -0.481 8.559 1.00 0.00 H new ATOM 0 HB2 GLN A 1 -6.364 -1.428 9.512 1.00 0.00 H new ATOM 0 HB3 GLN A 1 -6.070 -0.969 7.847 1.00 0.00 H new ATOM 0 HG2 GLN A 1 -4.435 -2.728 7.566 1.00 0.00 H new ATOM 0 HG3 GLN A 1 -4.445 -3.092 9.280 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -6.276 -3.452 6.307 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -7.392 -4.646 6.976 1.00 0.00 H new ATOM 20 N ASN A 2 -4.544 1.779 8.103 1.00 0.00 N ATOM 21 CA ASN A 2 -4.957 3.166 7.874 1.00 0.00 C ATOM 22 C ASN A 2 -5.692 3.309 6.552 1.00 0.00 C ATOM 23 O ASN A 2 -6.688 4.034 6.463 1.00 0.00 O ATOM 24 CB ASN A 2 -3.746 4.114 7.897 1.00 0.00 C ATOM 25 CG ASN A 2 -3.213 4.343 9.298 1.00 0.00 C ATOM 26 OD1 ASN A 2 -2.272 3.504 9.717 1.00 0.00 O flip ATOM 27 ND2 ASN A 2 -3.640 5.263 9.995 1.00 0.00 N flip ATOM 0 H ASN A 2 -3.856 1.433 7.434 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.635 3.439 8.683 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.953 3.700 7.273 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -4.030 5.071 7.459 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -4.364 5.884 9.633 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -3.270 5.405 10.935 1.00 0.00 H new ATOM 34 N CYS A 3 -5.192 2.610 5.525 1.00 0.00 N ATOM 35 CA CYS A 3 -5.771 2.665 4.180 1.00 0.00 C ATOM 36 C CYS A 3 -5.392 1.449 3.322 1.00 0.00 C ATOM 37 O CYS A 3 -4.744 0.512 3.795 1.00 0.00 O ATOM 38 CB CYS A 3 -5.312 3.947 3.470 1.00 0.00 C ATOM 39 SG CYS A 3 -3.687 4.566 3.991 1.00 0.00 S ATOM 0 H CYS A 3 -4.381 1.996 5.603 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.854 2.659 4.299 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.287 3.762 2.396 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.054 4.726 3.642 1.00 0.00 H new ATOM 44 N GLY A 4 -5.816 1.502 2.048 1.00 0.00 N ATOM 45 CA GLY A 4 -5.552 0.447 1.082 1.00 0.00 C ATOM 46 C GLY A 4 -6.758 0.198 0.197 1.00 0.00 C ATOM 47 O GLY A 4 -7.173 1.094 -0.545 1.00 0.00 O ATOM 0 H GLY A 4 -6.351 2.283 1.668 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.696 0.721 0.466 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.287 -0.471 1.606 1.00 0.00 H new ATOM 51 N ARG A 5 -7.320 -1.012 0.269 1.00 0.00 N ATOM 52 CA ARG A 5 -8.510 -1.360 -0.519 1.00 0.00 C ATOM 53 C ARG A 5 -9.609 -1.975 0.374 1.00 0.00 C ATOM 54 O ARG A 5 -10.588 -2.544 -0.126 1.00 0.00 O ATOM 55 CB ARG A 5 -8.144 -2.303 -1.701 1.00 0.00 C ATOM 56 CG ARG A 5 -7.575 -3.665 -1.301 1.00 0.00 C ATOM 57 CD ARG A 5 -7.418 -4.588 -2.503 1.00 0.00 C ATOM 58 NE ARG A 5 -8.709 -5.092 -2.992 1.00 0.00 N ATOM 59 CZ ARG A 5 -8.855 -6.009 -3.959 1.00 0.00 C ATOM 60 NH1 ARG A 5 -7.797 -6.545 -4.565 1.00 0.00 N ATOM 61 NH2 ARG A 5 -10.071 -6.391 -4.322 1.00 0.00 N ATOM 0 H ARG A 5 -6.973 -1.766 0.862 1.00 0.00 H new ATOM 0 HA ARG A 5 -8.910 -0.440 -0.945 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -9.037 -2.464 -2.305 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.417 -1.797 -2.336 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.607 -3.527 -0.820 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -8.232 -4.132 -0.567 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -6.912 -4.052 -3.306 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -6.781 -5.430 -2.231 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.556 -4.717 -2.564 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -6.856 -6.259 -4.295 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -7.928 -7.241 -5.299 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.890 -5.988 -3.866 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -10.188 -7.088 -5.057 1.00 0.00 H new ATOM 75 N GLN A 6 -9.441 -1.831 1.695 1.00 0.00 N ATOM 76 CA GLN A 6 -10.392 -2.370 2.675 1.00 0.00 C ATOM 77 C GLN A 6 -11.016 -1.267 3.534 1.00 0.00 C ATOM 78 O GLN A 6 -12.071 -1.472 4.140 1.00 0.00 O ATOM 79 CB GLN A 6 -9.705 -3.395 3.586 1.00 0.00 C ATOM 80 CG GLN A 6 -9.328 -4.693 2.888 1.00 0.00 C ATOM 81 CD GLN A 6 -8.677 -5.692 3.825 1.00 0.00 C ATOM 82 OE1 GLN A 6 -7.457 -5.706 3.985 1.00 0.00 O ATOM 83 NE2 GLN A 6 -9.491 -6.534 4.450 1.00 0.00 N ATOM 0 H GLN A 6 -8.649 -1.342 2.112 1.00 0.00 H new ATOM 0 HA GLN A 6 -11.188 -2.855 2.111 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -8.805 -2.946 4.006 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -10.367 -3.623 4.422 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -10.222 -5.139 2.451 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -8.647 -4.474 2.066 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -10.497 -6.487 4.287 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -9.111 -7.228 5.093 1.00 0.00 H new ATOM 92 N ALA A 7 -10.358 -0.102 3.579 1.00 0.00 N ATOM 93 CA ALA A 7 -10.833 1.039 4.370 1.00 0.00 C ATOM 94 C ALA A 7 -11.714 1.981 3.545 1.00 0.00 C ATOM 95 O ALA A 7 -12.419 2.827 4.106 1.00 0.00 O ATOM 96 CB ALA A 7 -9.650 1.799 4.950 1.00 0.00 C ATOM 0 H ALA A 7 -9.490 0.075 3.073 1.00 0.00 H new ATOM 0 HA ALA A 7 -11.446 0.646 5.181 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -10.012 2.644 5.535 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -9.070 1.135 5.591 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -9.019 2.163 4.139 1.00 0.00 H new ATOM 102 N GLY A 8 -11.666 1.825 2.218 1.00 0.00 N ATOM 103 CA GLY A 8 -12.451 2.662 1.321 1.00 0.00 C ATOM 104 C GLY A 8 -11.590 3.373 0.293 1.00 0.00 C ATOM 105 O GLY A 8 -11.880 4.511 -0.085 1.00 0.00 O ATOM 0 H GLY A 8 -11.091 1.126 1.747 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -13.191 2.047 0.809 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -13.000 3.401 1.905 1.00 0.00 H new ATOM 109 N ASN A 9 -10.520 2.685 -0.161 1.00 0.00 N ATOM 110 CA ASN A 9 -9.561 3.212 -1.162 1.00 0.00 C ATOM 111 C ASN A 9 -8.952 4.566 -0.736 1.00 0.00 C ATOM 112 O ASN A 9 -8.681 5.438 -1.571 1.00 0.00 O ATOM 113 CB ASN A 9 -10.220 3.320 -2.554 1.00 0.00 C ATOM 114 CG ASN A 9 -10.526 1.964 -3.163 1.00 0.00 C ATOM 115 OD1 ASN A 9 -11.608 1.412 -2.965 1.00 0.00 O ATOM 116 ND2 ASN A 9 -9.570 1.422 -3.908 1.00 0.00 N ATOM 0 H ASN A 9 -10.294 1.743 0.157 1.00 0.00 H new ATOM 0 HA ASN A 9 -8.740 2.497 -1.221 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -11.143 3.893 -2.471 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.560 3.873 -3.222 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -9.717 0.511 -4.344 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -8.688 1.916 -4.045 1.00 0.00 H new ATOM 123 N ARG A 10 -8.720 4.713 0.578 1.00 0.00 N ATOM 124 CA ARG A 10 -8.143 5.940 1.147 1.00 0.00 C ATOM 125 C ARG A 10 -6.609 5.927 1.049 1.00 0.00 C ATOM 126 O ARG A 10 -6.017 4.908 0.677 1.00 0.00 O ATOM 127 CB ARG A 10 -8.592 6.103 2.611 1.00 0.00 C ATOM 128 CG ARG A 10 -10.041 6.543 2.761 1.00 0.00 C ATOM 129 CD ARG A 10 -10.421 6.720 4.222 1.00 0.00 C ATOM 130 NE ARG A 10 -11.815 7.151 4.379 1.00 0.00 N ATOM 131 CZ ARG A 10 -12.382 7.493 5.545 1.00 0.00 C ATOM 132 NH1 ARG A 10 -11.691 7.463 6.683 1.00 0.00 N ATOM 133 NH2 ARG A 10 -13.653 7.869 5.568 1.00 0.00 N ATOM 0 H ARG A 10 -8.925 3.992 1.270 1.00 0.00 H new ATOM 0 HA ARG A 10 -8.505 6.791 0.570 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.453 5.156 3.132 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -7.947 6.833 3.100 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -10.194 7.481 2.228 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -10.696 5.804 2.300 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -10.270 5.780 4.752 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.760 7.455 4.682 1.00 0.00 H new ATOM 0 HE ARG A 10 -12.394 7.193 3.541 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -10.712 7.176 6.678 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -12.141 7.727 7.560 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -14.192 7.897 4.703 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -14.092 8.131 6.451 1.00 0.00 H new ATOM 147 N ALA A 11 -5.976 7.064 1.373 1.00 0.00 N ATOM 148 CA ALA A 11 -4.519 7.187 1.320 1.00 0.00 C ATOM 149 C ALA A 11 -3.941 7.611 2.671 1.00 0.00 C ATOM 150 O ALA A 11 -4.622 8.263 3.468 1.00 0.00 O ATOM 151 CB ALA A 11 -4.118 8.179 0.240 1.00 0.00 C ATOM 0 H ALA A 11 -6.456 7.912 1.675 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.109 6.207 1.078 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.032 8.263 0.209 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.483 7.832 -0.727 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.551 9.154 0.463 1.00 0.00 H new ATOM 157 N CYS A 12 -2.677 7.231 2.913 1.00 0.00 N ATOM 158 CA CYS A 12 -1.977 7.565 4.159 1.00 0.00 C ATOM 159 C CYS A 12 -1.224 8.888 4.026 1.00 0.00 C ATOM 160 O CYS A 12 -0.480 9.093 3.064 1.00 0.00 O ATOM 161 CB CYS A 12 -0.998 6.449 4.539 1.00 0.00 C ATOM 162 SG CYS A 12 -1.514 5.458 5.979 1.00 0.00 S ATOM 0 H CYS A 12 -2.117 6.688 2.256 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.725 7.668 4.945 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.871 5.786 3.683 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.024 6.891 4.747 1.00 0.00 H new ATOM 167 N ALA A 13 -1.431 9.781 5.003 1.00 0.00 N ATOM 168 CA ALA A 13 -0.783 11.097 5.010 1.00 0.00 C ATOM 169 C ALA A 13 -0.147 11.417 6.374 1.00 0.00 C ATOM 170 O ALA A 13 0.174 12.577 6.663 1.00 0.00 O ATOM 171 CB ALA A 13 -1.793 12.171 4.621 1.00 0.00 C ATOM 0 H ALA A 13 -2.044 9.614 5.801 1.00 0.00 H new ATOM 0 HA ALA A 13 0.024 11.079 4.278 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -1.307 13.147 4.628 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -2.178 11.964 3.622 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -2.617 12.171 5.335 1.00 0.00 H new ATOM 177 N ASN A 14 0.056 10.378 7.199 1.00 0.00 N ATOM 178 CA ASN A 14 0.648 10.545 8.530 1.00 0.00 C ATOM 179 C ASN A 14 2.171 10.365 8.495 1.00 0.00 C ATOM 180 O ASN A 14 2.911 11.350 8.426 1.00 0.00 O ATOM 181 CB ASN A 14 -0.005 9.578 9.534 1.00 0.00 C ATOM 182 CG ASN A 14 -1.442 9.948 9.852 1.00 0.00 C ATOM 183 OD1 ASN A 14 -1.709 10.709 10.781 1.00 0.00 O ATOM 184 ND2 ASN A 14 -2.378 9.407 9.079 1.00 0.00 N ATOM 0 H ASN A 14 -0.182 9.414 6.965 1.00 0.00 H new ATOM 0 HA ASN A 14 0.452 11.565 8.860 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.025 8.566 9.130 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.577 9.570 10.456 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.362 9.618 9.246 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.112 8.781 8.319 1.00 0.00 H new ATOM 191 N GLN A 15 2.624 9.108 8.542 1.00 0.00 N ATOM 192 CA GLN A 15 4.059 8.779 8.518 1.00 0.00 C ATOM 193 C GLN A 15 4.329 7.483 7.751 1.00 0.00 C ATOM 194 O GLN A 15 5.423 7.292 7.213 1.00 0.00 O ATOM 195 CB GLN A 15 4.616 8.650 9.944 1.00 0.00 C ATOM 196 CG GLN A 15 4.787 9.982 10.661 1.00 0.00 C ATOM 197 CD GLN A 15 5.344 9.822 12.062 1.00 0.00 C ATOM 198 OE1 GLN A 15 6.558 9.833 12.266 1.00 0.00 O ATOM 199 NE2 GLN A 15 4.456 9.671 13.038 1.00 0.00 N ATOM 0 H GLN A 15 2.014 8.293 8.597 1.00 0.00 H new ATOM 0 HA GLN A 15 4.563 9.598 8.005 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.949 8.017 10.529 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.581 8.144 9.903 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.453 10.620 10.080 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.824 10.489 10.713 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.459 9.668 12.824 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.771 9.558 14.001 1.00 0.00 H new ATOM 208 N LEU A 16 3.325 6.605 7.709 1.00 0.00 N ATOM 209 CA LEU A 16 3.435 5.316 7.020 1.00 0.00 C ATOM 210 C LEU A 16 2.779 5.382 5.631 1.00 0.00 C ATOM 211 O LEU A 16 2.478 6.477 5.145 1.00 0.00 O ATOM 212 CB LEU A 16 2.850 4.162 7.885 1.00 0.00 C ATOM 213 CG LEU A 16 1.498 4.414 8.578 1.00 0.00 C ATOM 214 CD1 LEU A 16 0.822 3.094 8.916 1.00 0.00 C ATOM 215 CD2 LEU A 16 1.662 5.237 9.853 1.00 0.00 C ATOM 0 H LEU A 16 2.418 6.765 8.148 1.00 0.00 H new ATOM 0 HA LEU A 16 4.493 5.098 6.872 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.744 3.284 7.248 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.582 3.912 8.653 1.00 0.00 H new ATOM 0 HG LEU A 16 0.878 4.978 7.882 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.132 3.289 9.405 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.651 2.528 8.000 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.462 2.518 9.585 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.686 5.394 10.313 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.310 4.704 10.549 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.107 6.202 9.609 1.00 0.00 H new ATOM 227 N CYS A 17 2.559 4.214 4.989 1.00 0.00 N ATOM 228 CA CYS A 17 1.987 4.175 3.631 1.00 0.00 C ATOM 229 C CYS A 17 1.203 2.905 3.326 1.00 0.00 C ATOM 230 O CYS A 17 1.581 1.802 3.721 1.00 0.00 O ATOM 231 CB CYS A 17 3.100 4.353 2.581 1.00 0.00 C ATOM 232 SG CYS A 17 4.706 3.643 3.079 1.00 0.00 S ATOM 0 H CYS A 17 2.767 3.298 5.386 1.00 0.00 H new ATOM 0 HA CYS A 17 1.276 5.000 3.584 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.783 3.889 1.647 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.230 5.416 2.381 1.00 0.00 H new ATOM 237 N CYS A 18 0.105 3.103 2.592 1.00 0.00 N ATOM 238 CA CYS A 18 -0.797 2.019 2.188 1.00 0.00 C ATOM 239 C CYS A 18 -0.614 1.599 0.737 1.00 0.00 C ATOM 240 O CYS A 18 -0.157 2.377 -0.107 1.00 0.00 O ATOM 241 CB CYS A 18 -2.257 2.437 2.398 1.00 0.00 C ATOM 242 SG CYS A 18 -2.537 4.237 2.360 1.00 0.00 S ATOM 0 H CYS A 18 -0.185 4.023 2.260 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.545 1.165 2.816 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.870 1.970 1.628 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.599 2.048 3.357 1.00 0.00 H new ATOM 247 N SER A 19 -0.988 0.343 0.480 1.00 0.00 N ATOM 248 CA SER A 19 -0.927 -0.262 -0.850 1.00 0.00 C ATOM 249 C SER A 19 -2.319 -0.780 -1.248 1.00 0.00 C ATOM 250 O SER A 19 -3.275 -0.637 -0.483 1.00 0.00 O ATOM 251 CB SER A 19 0.088 -1.415 -0.846 1.00 0.00 C ATOM 252 OG SER A 19 -0.247 -2.371 0.144 1.00 0.00 O ATOM 0 H SER A 19 -1.345 -0.288 1.198 1.00 0.00 H new ATOM 0 HA SER A 19 -0.609 0.487 -1.576 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.110 -1.891 -1.826 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.089 -1.025 -0.659 1.00 0.00 H new ATOM 0 HG SER A 19 0.249 -3.200 -0.020 1.00 0.00 H new ATOM 258 N GLN A 20 -2.429 -1.384 -2.445 1.00 0.00 N ATOM 259 CA GLN A 20 -3.701 -1.937 -2.925 1.00 0.00 C ATOM 260 C GLN A 20 -3.950 -3.315 -2.279 1.00 0.00 C ATOM 261 O GLN A 20 -3.895 -4.360 -2.941 1.00 0.00 O ATOM 262 CB GLN A 20 -3.689 -2.027 -4.461 1.00 0.00 C ATOM 263 CG GLN A 20 -5.067 -1.910 -5.100 1.00 0.00 C ATOM 264 CD GLN A 20 -5.015 -1.974 -6.614 1.00 0.00 C ATOM 265 OE1 GLN A 20 -5.100 -3.050 -7.205 1.00 0.00 O ATOM 266 NE2 GLN A 20 -4.872 -0.817 -7.250 1.00 0.00 N ATOM 0 H GLN A 20 -1.651 -1.500 -3.095 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.519 -1.277 -2.636 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.049 -1.238 -4.856 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -3.243 -2.977 -4.755 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -5.705 -2.711 -4.728 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -5.526 -0.969 -4.795 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -4.806 0.052 -6.720 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -4.829 -0.797 -8.269 1.00 0.00 H new ATOM 275 N TYR A 21 -4.208 -3.286 -0.960 1.00 0.00 N ATOM 276 CA TYR A 21 -4.441 -4.502 -0.162 1.00 0.00 C ATOM 277 C TYR A 21 -5.280 -4.195 1.086 1.00 0.00 C ATOM 278 O TYR A 21 -5.945 -5.088 1.623 1.00 0.00 O ATOM 279 CB TYR A 21 -3.084 -5.145 0.236 1.00 0.00 C ATOM 280 CG TYR A 21 -3.126 -6.124 1.405 1.00 0.00 C ATOM 281 CD1 TYR A 21 -2.530 -5.803 2.619 1.00 0.00 C ATOM 282 CD2 TYR A 21 -3.756 -7.358 1.291 1.00 0.00 C ATOM 283 CE1 TYR A 21 -2.559 -6.683 3.684 1.00 0.00 C ATOM 284 CE2 TYR A 21 -3.791 -8.243 2.353 1.00 0.00 C ATOM 285 CZ TYR A 21 -3.191 -7.901 3.546 1.00 0.00 C ATOM 286 OH TYR A 21 -3.222 -8.780 4.604 1.00 0.00 O ATOM 0 H TYR A 21 -4.261 -2.423 -0.419 1.00 0.00 H new ATOM 0 HA TYR A 21 -5.002 -5.210 -0.772 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -2.682 -5.665 -0.634 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -2.384 -4.346 0.482 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.036 -4.849 2.732 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -4.226 -7.630 0.357 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -2.089 -6.418 4.620 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -4.286 -9.197 2.248 1.00 0.00 H new ATOM 0 HH TYR A 21 -3.706 -9.591 4.342 1.00 0.00 H new ATOM 296 N GLY A 22 -5.243 -2.939 1.533 1.00 0.00 N ATOM 297 CA GLY A 22 -5.986 -2.539 2.721 1.00 0.00 C ATOM 298 C GLY A 22 -5.095 -2.449 3.946 1.00 0.00 C ATOM 299 O GLY A 22 -5.562 -2.674 5.067 1.00 0.00 O ATOM 0 H GLY A 22 -4.710 -2.189 1.092 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.458 -1.573 2.545 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.786 -3.256 2.907 1.00 0.00 H new ATOM 303 N PHE A 23 -3.807 -2.118 3.734 1.00 0.00 N ATOM 304 CA PHE A 23 -2.844 -2.024 4.833 1.00 0.00 C ATOM 305 C PHE A 23 -1.814 -0.907 4.630 1.00 0.00 C ATOM 306 O PHE A 23 -1.122 -0.861 3.603 1.00 0.00 O ATOM 307 CB PHE A 23 -2.094 -3.364 5.000 1.00 0.00 C ATOM 308 CG PHE A 23 -1.556 -3.635 6.392 1.00 0.00 C ATOM 309 CD1 PHE A 23 -2.077 -4.669 7.150 1.00 0.00 C ATOM 310 CD2 PHE A 23 -0.533 -2.863 6.938 1.00 0.00 C ATOM 311 CE1 PHE A 23 -1.600 -4.930 8.421 1.00 0.00 C ATOM 312 CE2 PHE A 23 -0.053 -3.121 8.208 1.00 0.00 C ATOM 313 CZ PHE A 23 -0.588 -4.154 8.950 1.00 0.00 C ATOM 0 H PHE A 23 -3.417 -1.913 2.814 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.421 -1.790 5.728 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.767 -4.175 4.724 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.262 -3.386 4.296 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.868 -5.281 6.743 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -0.110 -2.053 6.362 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.019 -5.740 9.000 1.00 0.00 H new ATOM 0 HE2 PHE A 23 0.740 -2.515 8.619 1.00 0.00 H new ATOM 0 HZ PHE A 23 -0.216 -4.355 9.944 1.00 0.00 H new ATOM 323 N CYS A 24 -1.768 0.017 5.599 1.00 0.00 N ATOM 324 CA CYS A 24 -0.766 1.085 5.628 1.00 0.00 C ATOM 325 C CYS A 24 0.369 0.688 6.577 1.00 0.00 C ATOM 326 O CYS A 24 0.132 -0.005 7.572 1.00 0.00 O ATOM 327 CB CYS A 24 -1.386 2.399 6.094 1.00 0.00 C ATOM 328 SG CYS A 24 -0.285 3.843 5.928 1.00 0.00 S ATOM 0 H CYS A 24 -2.423 0.043 6.381 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.377 1.227 4.620 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.296 2.582 5.522 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.681 2.299 7.139 1.00 0.00 H new ATOM 333 N GLY A 25 1.592 1.129 6.268 1.00 0.00 N ATOM 334 CA GLY A 25 2.748 0.799 7.093 1.00 0.00 C ATOM 335 C GLY A 25 4.062 1.189 6.440 1.00 0.00 C ATOM 336 O GLY A 25 4.202 2.306 5.940 1.00 0.00 O ATOM 0 H GLY A 25 1.802 1.711 5.457 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.660 1.305 8.054 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.751 -0.272 7.296 1.00 0.00 H new ATOM 340 N SER A 26 5.029 0.264 6.451 1.00 0.00 N ATOM 341 CA SER A 26 6.355 0.503 5.860 1.00 0.00 C ATOM 342 C SER A 26 6.919 -0.752 5.195 1.00 0.00 C ATOM 343 O SER A 26 7.853 -0.669 4.392 1.00 0.00 O ATOM 344 CB SER A 26 7.332 0.980 6.931 1.00 0.00 C ATOM 345 OG SER A 26 6.944 2.236 7.459 1.00 0.00 O ATOM 0 H SER A 26 4.919 -0.662 6.864 1.00 0.00 H new ATOM 0 HA SER A 26 6.232 1.270 5.096 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.382 0.245 7.734 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.333 1.055 6.506 1.00 0.00 H new ATOM 0 HG SER A 26 7.587 2.516 8.144 1.00 0.00 H new ATOM 351 N THR A 27 6.342 -1.912 5.536 1.00 0.00 N ATOM 352 CA THR A 27 6.767 -3.215 5.002 1.00 0.00 C ATOM 353 C THR A 27 6.646 -3.267 3.463 1.00 0.00 C ATOM 354 O THR A 27 5.981 -2.424 2.853 1.00 0.00 O ATOM 355 CB THR A 27 5.933 -4.345 5.657 1.00 0.00 C ATOM 356 OG1 THR A 27 5.805 -4.096 7.064 1.00 0.00 O ATOM 357 CG2 THR A 27 6.562 -5.723 5.464 1.00 0.00 C ATOM 0 H THR A 27 5.564 -1.974 6.193 1.00 0.00 H new ATOM 0 HA THR A 27 7.819 -3.358 5.247 1.00 0.00 H new ATOM 0 HB THR A 27 4.959 -4.345 5.168 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.982 -3.591 7.233 1.00 0.00 H new ATOM 0 HG21 THR A 27 5.938 -6.478 5.942 1.00 0.00 H new ATOM 0 HG22 THR A 27 6.643 -5.940 4.399 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.555 -5.736 5.913 1.00 0.00 H new ATOM 365 N SER A 28 7.299 -4.271 2.859 1.00 0.00 N ATOM 366 CA SER A 28 7.318 -4.463 1.402 1.00 0.00 C ATOM 367 C SER A 28 6.040 -5.140 0.873 1.00 0.00 C ATOM 368 O SER A 28 6.091 -6.063 0.049 1.00 0.00 O ATOM 369 CB SER A 28 8.539 -5.292 1.031 1.00 0.00 C ATOM 370 OG SER A 28 9.733 -4.541 1.162 1.00 0.00 O ATOM 0 H SER A 28 7.831 -4.975 3.370 1.00 0.00 H new ATOM 0 HA SER A 28 7.365 -3.479 0.936 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.590 -6.174 1.670 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.441 -5.647 0.005 1.00 0.00 H new ATOM 0 HG SER A 28 10.500 -5.101 0.919 1.00 0.00 H new ATOM 376 N GLU A 29 4.901 -4.651 1.348 1.00 0.00 N ATOM 377 CA GLU A 29 3.584 -5.150 0.946 1.00 0.00 C ATOM 378 C GLU A 29 2.619 -3.983 0.959 1.00 0.00 C ATOM 379 O GLU A 29 1.844 -3.786 0.022 1.00 0.00 O ATOM 380 CB GLU A 29 3.087 -6.274 1.881 1.00 0.00 C ATOM 381 CG GLU A 29 3.825 -7.600 1.714 1.00 0.00 C ATOM 382 CD GLU A 29 3.356 -8.393 0.506 1.00 0.00 C ATOM 383 OE1 GLU A 29 3.934 -8.207 -0.585 1.00 0.00 O ATOM 384 OE2 GLU A 29 2.414 -9.198 0.653 1.00 0.00 O ATOM 0 H GLU A 29 4.861 -3.892 2.028 1.00 0.00 H new ATOM 0 HA GLU A 29 3.651 -5.581 -0.053 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.188 -5.943 2.914 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.024 -6.437 1.701 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.893 -7.406 1.621 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.687 -8.202 2.612 1.00 0.00 H new ATOM 391 N TYR A 30 2.703 -3.215 2.048 1.00 0.00 N ATOM 392 CA TYR A 30 1.908 -2.009 2.259 1.00 0.00 C ATOM 393 C TYR A 30 2.562 -0.827 1.551 1.00 0.00 C ATOM 394 O TYR A 30 1.890 0.107 1.112 1.00 0.00 O ATOM 395 CB TYR A 30 1.784 -1.705 3.758 1.00 0.00 C ATOM 396 CG TYR A 30 1.911 -2.920 4.686 1.00 0.00 C ATOM 397 CD1 TYR A 30 2.709 -2.860 5.821 1.00 0.00 C ATOM 398 CD2 TYR A 30 1.221 -4.112 4.440 1.00 0.00 C ATOM 399 CE1 TYR A 30 2.813 -3.938 6.683 1.00 0.00 C ATOM 400 CE2 TYR A 30 1.328 -5.193 5.294 1.00 0.00 C ATOM 401 CZ TYR A 30 2.121 -5.099 6.415 1.00 0.00 C ATOM 402 OH TYR A 30 2.224 -6.169 7.272 1.00 0.00 O ATOM 0 H TYR A 30 3.338 -3.420 2.820 1.00 0.00 H new ATOM 0 HA TYR A 30 0.912 -2.173 1.848 1.00 0.00 H new ATOM 0 HB2 TYR A 30 2.551 -0.979 4.029 1.00 0.00 H new ATOM 0 HB3 TYR A 30 0.819 -1.231 3.937 1.00 0.00 H new ATOM 0 HD1 TYR A 30 3.259 -1.955 6.035 1.00 0.00 H new ATOM 0 HD2 TYR A 30 0.592 -4.189 3.565 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.435 -3.869 7.563 1.00 0.00 H new ATOM 0 HE2 TYR A 30 0.792 -6.107 5.083 1.00 0.00 H new ATOM 0 HH TYR A 30 1.673 -6.908 6.940 1.00 0.00 H new ATOM 412 N CYS A 31 3.891 -0.897 1.456 1.00 0.00 N ATOM 413 CA CYS A 31 4.690 0.122 0.796 1.00 0.00 C ATOM 414 C CYS A 31 5.671 -0.540 -0.169 1.00 0.00 C ATOM 415 O CYS A 31 6.806 -0.874 0.198 1.00 0.00 O ATOM 416 CB CYS A 31 5.430 0.983 1.826 1.00 0.00 C ATOM 417 SG CYS A 31 4.363 1.643 3.142 1.00 0.00 S ATOM 0 H CYS A 31 4.440 -1.667 1.838 1.00 0.00 H new ATOM 0 HA CYS A 31 4.030 0.779 0.229 1.00 0.00 H new ATOM 0 HB2 CYS A 31 6.223 0.388 2.279 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.911 1.815 1.311 1.00 0.00 H new ATOM 422 N SER A 32 5.208 -0.751 -1.405 1.00 0.00 N ATOM 423 CA SER A 32 6.023 -1.390 -2.441 1.00 0.00 C ATOM 424 C SER A 32 6.932 -0.393 -3.158 1.00 0.00 C ATOM 425 O SER A 32 6.484 0.672 -3.592 1.00 0.00 O ATOM 426 CB SER A 32 5.124 -2.086 -3.459 1.00 0.00 C ATOM 427 OG SER A 32 4.596 -3.292 -2.936 1.00 0.00 O ATOM 0 H SER A 32 4.272 -0.488 -1.712 1.00 0.00 H new ATOM 0 HA SER A 32 6.660 -2.122 -1.945 1.00 0.00 H new ATOM 0 HB2 SER A 32 4.308 -1.421 -3.742 1.00 0.00 H new ATOM 0 HB3 SER A 32 5.692 -2.297 -4.365 1.00 0.00 H new ATOM 0 HG SER A 32 4.023 -3.717 -3.608 1.00 0.00 H new ATOM 433 N ARG A 33 8.211 -0.762 -3.269 1.00 0.00 N ATOM 434 CA ARG A 33 9.216 0.068 -3.943 1.00 0.00 C ATOM 435 C ARG A 33 9.549 -0.498 -5.327 1.00 0.00 C ATOM 436 O ARG A 33 9.845 0.253 -6.261 1.00 0.00 O ATOM 437 CB ARG A 33 10.495 0.208 -3.084 1.00 0.00 C ATOM 438 CG ARG A 33 11.092 -1.109 -2.580 1.00 0.00 C ATOM 439 CD ARG A 33 12.370 -0.874 -1.791 1.00 0.00 C ATOM 440 NE ARG A 33 12.963 -2.131 -1.317 1.00 0.00 N ATOM 441 CZ ARG A 33 14.167 -2.237 -0.737 1.00 0.00 C ATOM 442 NH1 ARG A 33 14.936 -1.166 -0.544 1.00 0.00 N ATOM 443 NH2 ARG A 33 14.603 -3.426 -0.347 1.00 0.00 N ATOM 0 H ARG A 33 8.578 -1.638 -2.897 1.00 0.00 H new ATOM 0 HA ARG A 33 8.792 1.064 -4.074 1.00 0.00 H new ATOM 0 HB2 ARG A 33 11.251 0.730 -3.670 1.00 0.00 H new ATOM 0 HB3 ARG A 33 10.268 0.838 -2.224 1.00 0.00 H new ATOM 0 HG2 ARG A 33 10.364 -1.623 -1.952 1.00 0.00 H new ATOM 0 HG3 ARG A 33 11.301 -1.763 -3.427 1.00 0.00 H new ATOM 0 HD2 ARG A 33 13.090 -0.347 -2.416 1.00 0.00 H new ATOM 0 HD3 ARG A 33 12.156 -0.230 -0.938 1.00 0.00 H new ATOM 0 HE ARG A 33 12.419 -2.986 -1.438 1.00 0.00 H new ATOM 0 HH11 ARG A 33 14.611 -0.245 -0.839 1.00 0.00 H new ATOM 0 HH12 ARG A 33 15.849 -1.267 -0.101 1.00 0.00 H new ATOM 0 HH21 ARG A 33 14.024 -4.253 -0.489 1.00 0.00 H new ATOM 0 HH22 ARG A 33 15.518 -3.514 0.095 1.00 0.00 H new ATOM 457 N ALA A 34 9.494 -1.827 -5.434 1.00 0.00 N ATOM 458 CA ALA A 34 9.772 -2.533 -6.686 1.00 0.00 C ATOM 459 C ALA A 34 8.481 -2.912 -7.408 1.00 0.00 C ATOM 460 O ALA A 34 8.443 -2.964 -8.641 1.00 0.00 O ATOM 461 CB ALA A 34 10.614 -3.771 -6.418 1.00 0.00 C ATOM 0 H ALA A 34 9.256 -2.443 -4.657 1.00 0.00 H new ATOM 0 HA ALA A 34 10.332 -1.859 -7.335 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.813 -4.286 -7.358 1.00 0.00 H new ATOM 0 HB2 ALA A 34 11.558 -3.477 -5.959 1.00 0.00 H new ATOM 0 HB3 ALA A 34 10.076 -4.439 -5.745 1.00 0.00 H new ATOM 467 N ASN A 35 7.433 -3.173 -6.623 1.00 0.00 N ATOM 468 CA ASN A 35 6.118 -3.543 -7.158 1.00 0.00 C ATOM 469 C ASN A 35 5.208 -2.317 -7.306 1.00 0.00 C ATOM 470 O ASN A 35 4.189 -2.378 -8.002 1.00 0.00 O ATOM 471 CB ASN A 35 5.452 -4.597 -6.263 1.00 0.00 C ATOM 472 CG ASN A 35 6.054 -5.977 -6.450 1.00 0.00 C ATOM 473 OD1 ASN A 35 5.603 -6.754 -7.291 1.00 0.00 O ATOM 474 ND2 ASN A 35 7.078 -6.286 -5.664 1.00 0.00 N ATOM 0 H ASN A 35 7.470 -3.135 -5.604 1.00 0.00 H new ATOM 0 HA ASN A 35 6.270 -3.968 -8.150 1.00 0.00 H new ATOM 0 HB2 ASN A 35 5.551 -4.299 -5.219 1.00 0.00 H new ATOM 0 HB3 ASN A 35 4.385 -4.636 -6.484 1.00 0.00 H new ATOM 0 HD21 ASN A 35 7.524 -7.200 -5.744 1.00 0.00 H new ATOM 0 HD22 ASN A 35 7.419 -5.610 -4.981 1.00 0.00 H new ATOM 481 N GLY A 36 5.587 -1.210 -6.646 1.00 0.00 N ATOM 482 CA GLY A 36 4.815 0.026 -6.717 1.00 0.00 C ATOM 483 C GLY A 36 3.819 0.172 -5.582 1.00 0.00 C ATOM 484 O GLY A 36 2.894 -0.636 -5.458 1.00 0.00 O ATOM 0 H GLY A 36 6.421 -1.153 -6.061 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.498 0.875 -6.704 1.00 0.00 H new ATOM 0 HA3 GLY A 36 4.282 0.060 -7.667 1.00 0.00 H new ATOM 488 N CYS A 37 4.013 1.210 -4.753 1.00 0.00 N ATOM 489 CA CYS A 37 3.125 1.481 -3.616 1.00 0.00 C ATOM 490 C CYS A 37 1.952 2.372 -4.053 1.00 0.00 C ATOM 491 O CYS A 37 1.892 2.795 -5.213 1.00 0.00 O ATOM 492 CB CYS A 37 3.914 2.133 -2.460 1.00 0.00 C ATOM 493 SG CYS A 37 4.272 3.910 -2.680 1.00 0.00 S ATOM 0 H CYS A 37 4.780 1.876 -4.851 1.00 0.00 H new ATOM 0 HA CYS A 37 2.717 0.536 -3.257 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.351 2.002 -1.536 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.857 1.600 -2.337 1.00 0.00 H new ATOM 498 N GLN A 38 1.028 2.655 -3.127 1.00 0.00 N ATOM 499 CA GLN A 38 -0.139 3.479 -3.439 1.00 0.00 C ATOM 500 C GLN A 38 -0.080 4.825 -2.718 1.00 0.00 C ATOM 501 O GLN A 38 -0.364 5.866 -3.318 1.00 0.00 O ATOM 502 CB GLN A 38 -1.423 2.729 -3.075 1.00 0.00 C ATOM 503 CG GLN A 38 -1.565 1.382 -3.782 1.00 0.00 C ATOM 504 CD GLN A 38 -2.188 1.502 -5.161 1.00 0.00 C ATOM 505 OE1 GLN A 38 -3.409 1.433 -5.312 1.00 0.00 O ATOM 506 NE2 GLN A 38 -1.350 1.682 -6.176 1.00 0.00 N ATOM 0 H GLN A 38 1.068 2.326 -2.162 1.00 0.00 H new ATOM 0 HA GLN A 38 -0.137 3.679 -4.510 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -1.447 2.569 -1.997 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -2.281 3.353 -3.324 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -0.582 0.919 -3.872 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -2.175 0.718 -3.170 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -0.346 1.733 -6.005 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -1.711 1.769 -7.126 1.00 0.00 H new ATOM 515 N SER A 39 0.287 4.793 -1.432 1.00 0.00 N ATOM 516 CA SER A 39 0.385 6.003 -0.620 1.00 0.00 C ATOM 517 C SER A 39 1.817 6.548 -0.584 1.00 0.00 C ATOM 518 O SER A 39 2.686 6.100 -1.338 1.00 0.00 O ATOM 519 CB SER A 39 -0.100 5.703 0.799 1.00 0.00 C ATOM 520 OG SER A 39 -0.354 6.898 1.515 1.00 0.00 O ATOM 0 H SER A 39 0.521 3.935 -0.932 1.00 0.00 H new ATOM 0 HA SER A 39 -0.245 6.769 -1.073 1.00 0.00 H new ATOM 0 HB2 SER A 39 -1.008 5.101 0.757 1.00 0.00 H new ATOM 0 HB3 SER A 39 0.650 5.112 1.326 1.00 0.00 H new ATOM 0 HG SER A 39 -0.920 7.489 0.976 1.00 0.00 H new ATOM 526 N ASN A 40 2.039 7.525 0.310 1.00 0.00 N ATOM 527 CA ASN A 40 3.336 8.169 0.498 1.00 0.00 C ATOM 528 C ASN A 40 4.351 7.198 1.121 1.00 0.00 C ATOM 529 O ASN A 40 4.531 7.156 2.346 1.00 0.00 O ATOM 530 CB ASN A 40 3.146 9.397 1.390 1.00 0.00 C ATOM 531 CG ASN A 40 4.182 10.479 1.140 1.00 0.00 C ATOM 532 OD1 ASN A 40 5.242 10.497 1.766 1.00 0.00 O ATOM 533 ND2 ASN A 40 3.878 11.389 0.222 1.00 0.00 N ATOM 0 H ASN A 40 1.312 7.889 0.926 1.00 0.00 H new ATOM 0 HA ASN A 40 3.732 8.473 -0.471 1.00 0.00 H new ATOM 0 HB2 ASN A 40 2.151 9.809 1.224 1.00 0.00 H new ATOM 0 HB3 ASN A 40 3.194 9.091 2.435 1.00 0.00 H new ATOM 0 HD21 ASN A 40 4.535 12.141 0.012 1.00 0.00 H new ATOM 0 HD22 ASN A 40 2.988 11.336 -0.273 1.00 0.00 H new ATOM 540 N CYS A 41 4.987 6.402 0.262 1.00 0.00 N ATOM 541 CA CYS A 41 5.975 5.424 0.708 1.00 0.00 C ATOM 542 C CYS A 41 7.401 5.945 0.523 1.00 0.00 C ATOM 543 O CYS A 41 8.169 6.038 1.486 1.00 0.00 O ATOM 544 CB CYS A 41 5.783 4.084 -0.031 1.00 0.00 C ATOM 545 SG CYS A 41 6.098 4.149 -1.830 1.00 0.00 S ATOM 0 H CYS A 41 4.835 6.416 -0.746 1.00 0.00 H new ATOM 0 HA CYS A 41 5.821 5.257 1.774 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.446 3.342 0.413 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.762 3.738 0.133 1.00 0.00 H new ATOM 550 N ARG A 42 7.730 6.277 -0.718 1.00 0.00 N ATOM 551 CA ARG A 42 9.055 6.792 -1.083 1.00 0.00 C ATOM 552 C ARG A 42 9.068 8.319 -1.149 1.00 0.00 C ATOM 553 O ARG A 42 10.100 8.948 -0.899 1.00 0.00 O ATOM 554 CB ARG A 42 9.503 6.209 -2.429 1.00 0.00 C ATOM 555 CG ARG A 42 9.793 4.711 -2.390 1.00 0.00 C ATOM 556 CD ARG A 42 9.967 4.129 -3.787 1.00 0.00 C ATOM 557 NE ARG A 42 8.694 4.046 -4.519 1.00 0.00 N ATOM 558 CZ ARG A 42 8.575 3.689 -5.806 1.00 0.00 C ATOM 559 NH1 ARG A 42 9.644 3.374 -6.536 1.00 0.00 N ATOM 560 NH2 ARG A 42 7.373 3.649 -6.365 1.00 0.00 N ATOM 0 H ARG A 42 7.088 6.199 -1.507 1.00 0.00 H new ATOM 0 HA ARG A 42 9.752 6.482 -0.305 1.00 0.00 H new ATOM 0 HB2 ARG A 42 8.729 6.400 -3.172 1.00 0.00 H new ATOM 0 HB3 ARG A 42 10.399 6.734 -2.761 1.00 0.00 H new ATOM 0 HG2 ARG A 42 10.696 4.531 -1.807 1.00 0.00 H new ATOM 0 HG3 ARG A 42 8.978 4.197 -1.881 1.00 0.00 H new ATOM 0 HD2 ARG A 42 10.668 4.745 -4.350 1.00 0.00 H new ATOM 0 HD3 ARG A 42 10.406 3.134 -3.712 1.00 0.00 H new ATOM 0 HE ARG A 42 7.840 4.277 -4.011 1.00 0.00 H new ATOM 0 HH11 ARG A 42 10.574 3.402 -6.117 1.00 0.00 H new ATOM 0 HH12 ARG A 42 9.533 3.105 -7.514 1.00 0.00 H new ATOM 0 HH21 ARG A 42 6.547 3.889 -5.816 1.00 0.00 H new ATOM 0 HH22 ARG A 42 7.274 3.378 -7.343 1.00 0.00 H new ATOM 574 N GLY A 43 7.914 8.897 -1.486 1.00 0.00 N ATOM 575 CA GLY A 43 7.785 10.344 -1.589 1.00 0.00 C ATOM 576 C GLY A 43 6.772 10.767 -2.635 1.00 0.00 C ATOM 577 O GLY A 43 5.795 10.019 -2.855 1.00 0.00 O ATOM 578 OXT GLY A 43 6.954 11.848 -3.235 1.00 0.00 O ATOM 0 H GLY A 43 7.058 8.382 -1.691 1.00 0.00 H new ATOM 0 HA2 GLY A 43 7.492 10.749 -0.620 1.00 0.00 H new ATOM 0 HA3 GLY A 43 8.756 10.775 -1.834 1.00 0.00 H new TER 582 GLY A 43