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 27 THR OG1 : rot 119:sc= 1.27 USER MOD Set 1.2: A 30 TYR OH : rot -54:sc= 1.44 USER MOD Single : A 1 GLN :FLIP amide:sc= 1.16 F(o=-0.19,f=1.2) USER MOD Single : A 1 GLN N :NH3+ -176:sc= 0 (180deg=-0.0102) USER MOD Single : A 2 ASN : amide:sc= -2.69! C(o=-2.7!,f=-4.1!) USER MOD Single : A 6 GLN : amide:sc= -0.105 X(o=-0.11,f=0) USER MOD Single : A 9 ASN : amide:sc= -1.75 K(o=-1.8,f=-3) 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 150:sc= -0.173 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 62:sc= 0.0797 USER MOD Single : A 32 SER OG : rot 180:sc= -0.131 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=-0.069) USER MOD Single : A 38 GLN : amide:sc= 0.964 K(o=0.96,f=-6!) USER MOD Single : A 39 SER OG : rot -65:sc= -0.6! USER MOD Single : A 40 ASN :FLIP amide:sc= -0.591 F(o=-2.1!,f=-0.59) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -3.835 -1.024 10.328 1.00 0.00 N ATOM 2 CA GLN A 1 -4.386 -0.611 9.010 1.00 0.00 C ATOM 3 C GLN A 1 -4.713 0.877 9.000 1.00 0.00 C ATOM 4 O GLN A 1 -5.263 1.406 9.971 1.00 0.00 O ATOM 5 CB GLN A 1 -5.646 -1.420 8.679 1.00 0.00 C ATOM 6 CG GLN A 1 -5.369 -2.871 8.314 1.00 0.00 C ATOM 7 CD GLN A 1 -6.637 -3.654 8.034 1.00 0.00 C ATOM 8 OE1 GLN A 1 -7.197 -4.261 9.073 1.00 0.00 O flip ATOM 9 NE2 GLN A 1 -7.106 -3.712 6.898 1.00 0.00 N flip ATOM 0 H1 GLN A 1 -3.557 -2.025 10.290 1.00 0.00 H new ATOM 0 H2 GLN A 1 -3.003 -0.442 10.554 1.00 0.00 H new ATOM 0 H3 GLN A 1 -4.559 -0.894 11.063 1.00 0.00 H new ATOM 0 HA GLN A 1 -3.627 -0.806 8.253 1.00 0.00 H new ATOM 0 HB2 GLN A 1 -6.319 -1.393 9.536 1.00 0.00 H new ATOM 0 HB3 GLN A 1 -6.167 -0.940 7.850 1.00 0.00 H new ATOM 0 HG2 GLN A 1 -4.724 -2.904 7.436 1.00 0.00 H new ATOM 0 HG3 GLN A 1 -4.824 -3.349 9.128 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -6.641 -3.229 6.129 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -7.960 -4.243 6.725 1.00 0.00 H new ATOM 20 N ASN A 2 -4.369 1.543 7.893 1.00 0.00 N ATOM 21 CA ASN A 2 -4.618 2.978 7.733 1.00 0.00 C ATOM 22 C ASN A 2 -5.350 3.289 6.433 1.00 0.00 C ATOM 23 O ASN A 2 -6.003 4.331 6.323 1.00 0.00 O ATOM 24 CB ASN A 2 -3.299 3.765 7.763 1.00 0.00 C ATOM 25 CG ASN A 2 -3.091 4.490 9.078 1.00 0.00 C ATOM 26 OD1 ASN A 2 -2.564 3.924 10.036 1.00 0.00 O ATOM 27 ND2 ASN A 2 -3.503 5.751 9.130 1.00 0.00 N ATOM 0 H ASN A 2 -3.915 1.107 7.090 1.00 0.00 H new ATOM 0 HA ASN A 2 -5.250 3.281 8.568 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.467 3.082 7.592 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -3.291 4.488 6.947 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -3.388 6.290 9.988 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -3.935 6.181 8.312 1.00 0.00 H new ATOM 34 N CYS A 3 -5.241 2.379 5.451 1.00 0.00 N ATOM 35 CA CYS A 3 -5.851 2.572 4.129 1.00 0.00 C ATOM 36 C CYS A 3 -5.775 1.285 3.291 1.00 0.00 C ATOM 37 O CYS A 3 -5.212 0.278 3.733 1.00 0.00 O ATOM 38 CB CYS A 3 -5.121 3.741 3.430 1.00 0.00 C ATOM 39 SG CYS A 3 -5.125 3.728 1.609 1.00 0.00 S ATOM 0 H CYS A 3 -4.734 1.500 5.551 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.909 2.811 4.239 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.572 4.675 3.766 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.085 3.748 3.769 1.00 0.00 H new ATOM 44 N GLY A 4 -6.350 1.340 2.078 1.00 0.00 N ATOM 45 CA GLY A 4 -6.334 0.207 1.173 1.00 0.00 C ATOM 46 C GLY A 4 -7.627 0.056 0.396 1.00 0.00 C ATOM 47 O GLY A 4 -7.938 0.887 -0.462 1.00 0.00 O ATOM 0 H GLY A 4 -6.829 2.163 1.713 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.506 0.319 0.473 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.149 -0.704 1.742 1.00 0.00 H new ATOM 51 N ARG A 5 -8.374 -1.008 0.700 1.00 0.00 N ATOM 52 CA ARG A 5 -9.651 -1.292 0.028 1.00 0.00 C ATOM 53 C ARG A 5 -10.748 -1.592 1.046 1.00 0.00 C ATOM 54 O ARG A 5 -11.939 -1.524 0.730 1.00 0.00 O ATOM 55 CB ARG A 5 -9.514 -2.490 -0.924 1.00 0.00 C ATOM 56 CG ARG A 5 -8.333 -2.393 -1.879 1.00 0.00 C ATOM 57 CD ARG A 5 -8.396 -3.451 -2.974 1.00 0.00 C ATOM 58 NE ARG A 5 -8.106 -4.799 -2.468 1.00 0.00 N ATOM 59 CZ ARG A 5 -8.096 -5.911 -3.218 1.00 0.00 C ATOM 60 NH1 ARG A 5 -8.360 -5.864 -4.523 1.00 0.00 N ATOM 61 NH2 ARG A 5 -7.821 -7.078 -2.654 1.00 0.00 N ATOM 0 H ARG A 5 -8.117 -1.693 1.411 1.00 0.00 H new ATOM 0 HA ARG A 5 -9.922 -0.404 -0.544 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -9.416 -3.401 -0.333 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -10.431 -2.585 -1.506 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -8.314 -1.402 -2.333 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.404 -2.505 -1.320 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -9.387 -3.442 -3.428 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -7.683 -3.200 -3.760 1.00 0.00 H new ATOM 0 HE ARG A 5 -7.897 -4.897 -1.474 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -8.574 -4.972 -4.968 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -8.348 -6.720 -5.077 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -7.619 -7.127 -1.655 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -7.812 -7.928 -3.218 1.00 0.00 H new ATOM 75 N GLN A 6 -10.323 -1.923 2.267 1.00 0.00 N ATOM 76 CA GLN A 6 -11.240 -2.263 3.368 1.00 0.00 C ATOM 77 C GLN A 6 -11.670 -1.032 4.168 1.00 0.00 C ATOM 78 O GLN A 6 -12.756 -1.017 4.755 1.00 0.00 O ATOM 79 CB GLN A 6 -10.592 -3.287 4.306 1.00 0.00 C ATOM 80 CG GLN A 6 -10.491 -4.688 3.719 1.00 0.00 C ATOM 81 CD GLN A 6 -9.852 -5.677 4.674 1.00 0.00 C ATOM 82 OE1 GLN A 6 -10.536 -6.323 5.466 1.00 0.00 O ATOM 83 NE2 GLN A 6 -8.531 -5.799 4.603 1.00 0.00 N ATOM 0 H GLN A 6 -9.337 -1.964 2.525 1.00 0.00 H new ATOM 0 HA GLN A 6 -12.134 -2.692 2.915 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -9.592 -2.942 4.569 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -11.167 -3.332 5.231 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -11.488 -5.039 3.452 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -9.909 -4.651 2.798 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -8.003 -5.243 3.930 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -8.045 -6.449 5.221 1.00 0.00 H new ATOM 92 N ALA A 7 -10.811 -0.010 4.183 1.00 0.00 N ATOM 93 CA ALA A 7 -11.082 1.238 4.908 1.00 0.00 C ATOM 94 C ALA A 7 -11.861 2.241 4.040 1.00 0.00 C ATOM 95 O ALA A 7 -12.009 3.415 4.407 1.00 0.00 O ATOM 96 CB ALA A 7 -9.767 1.848 5.382 1.00 0.00 C ATOM 0 H ALA A 7 -9.914 -0.021 3.698 1.00 0.00 H new ATOM 0 HA ALA A 7 -11.706 1.005 5.771 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.969 2.774 5.920 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -9.259 1.147 6.044 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -9.133 2.059 4.521 1.00 0.00 H new ATOM 102 N GLY A 8 -12.376 1.758 2.901 1.00 0.00 N ATOM 103 CA GLY A 8 -13.121 2.605 1.977 1.00 0.00 C ATOM 104 C GLY A 8 -12.220 3.231 0.923 1.00 0.00 C ATOM 105 O GLY A 8 -12.579 4.240 0.310 1.00 0.00 O ATOM 0 H GLY A 8 -12.287 0.786 2.603 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -13.895 2.014 1.487 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -13.627 3.393 2.535 1.00 0.00 H new ATOM 109 N ASN A 9 -11.037 2.614 0.720 1.00 0.00 N ATOM 110 CA ASN A 9 -10.016 3.067 -0.248 1.00 0.00 C ATOM 111 C ASN A 9 -9.599 4.529 0.005 1.00 0.00 C ATOM 112 O ASN A 9 -9.985 5.448 -0.731 1.00 0.00 O ATOM 113 CB ASN A 9 -10.485 2.868 -1.705 1.00 0.00 C ATOM 114 CG ASN A 9 -10.599 1.404 -2.085 1.00 0.00 C ATOM 115 OD1 ASN A 9 -9.641 0.800 -2.568 1.00 0.00 O ATOM 116 ND2 ASN A 9 -11.775 0.825 -1.869 1.00 0.00 N ATOM 0 H ASN A 9 -10.760 1.776 1.231 1.00 0.00 H new ATOM 0 HA ASN A 9 -9.135 2.443 -0.096 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -11.452 3.351 -1.841 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.785 3.361 -2.379 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -11.911 -0.158 -2.106 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -12.542 1.363 -1.467 1.00 0.00 H new ATOM 123 N ARG A 10 -8.825 4.720 1.075 1.00 0.00 N ATOM 124 CA ARG A 10 -8.327 6.041 1.466 1.00 0.00 C ATOM 125 C ARG A 10 -6.883 6.230 0.968 1.00 0.00 C ATOM 126 O ARG A 10 -6.487 5.604 -0.021 1.00 0.00 O ATOM 127 CB ARG A 10 -8.416 6.187 2.997 1.00 0.00 C ATOM 128 CG ARG A 10 -9.833 6.410 3.513 1.00 0.00 C ATOM 129 CD ARG A 10 -9.864 6.593 5.024 1.00 0.00 C ATOM 130 NE ARG A 10 -9.354 7.908 5.438 1.00 0.00 N ATOM 131 CZ ARG A 10 -9.381 8.375 6.694 1.00 0.00 C ATOM 132 NH1 ARG A 10 -9.892 7.652 7.689 1.00 0.00 N ATOM 133 NH2 ARG A 10 -8.892 9.580 6.953 1.00 0.00 N ATOM 0 H ARG A 10 -8.526 3.966 1.694 1.00 0.00 H new ATOM 0 HA ARG A 10 -8.940 6.817 1.008 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.007 5.290 3.462 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -7.790 7.023 3.310 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -10.260 7.290 3.032 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -10.458 5.561 3.237 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -10.887 6.474 5.381 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.269 5.810 5.495 1.00 0.00 H new ATOM 0 HE ARG A 10 -8.951 8.508 4.718 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -10.272 6.724 7.502 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -9.903 8.026 8.638 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.499 10.144 6.199 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.909 9.943 7.906 1.00 0.00 H new ATOM 147 N ALA A 11 -6.111 7.109 1.631 1.00 0.00 N ATOM 148 CA ALA A 11 -4.710 7.358 1.271 1.00 0.00 C ATOM 149 C ALA A 11 -3.881 7.648 2.519 1.00 0.00 C ATOM 150 O ALA A 11 -4.347 8.349 3.423 1.00 0.00 O ATOM 151 CB ALA A 11 -4.598 8.513 0.285 1.00 0.00 C ATOM 0 H ALA A 11 -6.440 7.660 2.424 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.321 6.460 0.792 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.550 8.677 0.034 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.155 8.273 -0.621 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.009 9.417 0.735 1.00 0.00 H new ATOM 157 N CYS A 12 -2.654 7.109 2.565 1.00 0.00 N ATOM 158 CA CYS A 12 -1.768 7.315 3.713 1.00 0.00 C ATOM 159 C CYS A 12 -0.731 8.397 3.419 1.00 0.00 C ATOM 160 O CYS A 12 0.092 8.253 2.507 1.00 0.00 O ATOM 161 CB CYS A 12 -1.083 6.002 4.102 1.00 0.00 C ATOM 162 SG CYS A 12 -2.233 4.723 4.706 1.00 0.00 S ATOM 0 H CYS A 12 -2.257 6.531 1.824 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.375 7.652 4.553 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.544 5.614 3.237 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.342 6.205 4.875 1.00 0.00 H new ATOM 167 N ALA A 13 -0.790 9.486 4.198 1.00 0.00 N ATOM 168 CA ALA A 13 0.130 10.620 4.041 1.00 0.00 C ATOM 169 C ALA A 13 0.639 11.144 5.396 1.00 0.00 C ATOM 170 O ALA A 13 1.135 12.275 5.487 1.00 0.00 O ATOM 171 CB ALA A 13 -0.554 11.735 3.254 1.00 0.00 C ATOM 0 H ALA A 13 -1.471 9.605 4.948 1.00 0.00 H new ATOM 0 HA ALA A 13 1.002 10.270 3.488 1.00 0.00 H new ATOM 0 HB1 ALA A 13 0.133 12.574 3.140 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.839 11.363 2.270 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.444 12.065 3.789 1.00 0.00 H new ATOM 177 N ASN A 14 0.537 10.308 6.441 1.00 0.00 N ATOM 178 CA ASN A 14 0.977 10.689 7.788 1.00 0.00 C ATOM 179 C ASN A 14 2.425 10.260 8.051 1.00 0.00 C ATOM 180 O ASN A 14 3.325 11.103 8.104 1.00 0.00 O ATOM 181 CB ASN A 14 0.029 10.106 8.849 1.00 0.00 C ATOM 182 CG ASN A 14 -1.337 10.769 8.839 1.00 0.00 C ATOM 183 OD1 ASN A 14 -1.564 11.760 9.533 1.00 0.00 O ATOM 184 ND2 ASN A 14 -2.253 10.223 8.049 1.00 0.00 N ATOM 0 H ASN A 14 0.154 9.365 6.377 1.00 0.00 H new ATOM 0 HA ASN A 14 0.944 11.776 7.855 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.089 9.036 8.677 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.478 10.222 9.835 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.189 10.625 8.000 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.021 9.401 7.491 1.00 0.00 H new ATOM 191 N GLN A 15 2.632 8.952 8.213 1.00 0.00 N ATOM 192 CA GLN A 15 3.963 8.381 8.472 1.00 0.00 C ATOM 193 C GLN A 15 4.139 7.040 7.766 1.00 0.00 C ATOM 194 O GLN A 15 5.221 6.732 7.258 1.00 0.00 O ATOM 195 CB GLN A 15 4.202 8.207 9.980 1.00 0.00 C ATOM 196 CG GLN A 15 4.443 9.514 10.721 1.00 0.00 C ATOM 197 CD GLN A 15 4.676 9.308 12.205 1.00 0.00 C ATOM 198 OE1 GLN A 15 5.810 9.129 12.649 1.00 0.00 O ATOM 199 NE2 GLN A 15 3.599 9.332 12.982 1.00 0.00 N ATOM 0 H GLN A 15 1.887 8.257 8.169 1.00 0.00 H new ATOM 0 HA GLN A 15 4.698 9.081 8.075 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.340 7.705 10.419 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.061 7.553 10.129 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.306 10.019 10.288 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.585 10.171 10.579 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.677 9.483 12.572 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.693 9.199 13.989 1.00 0.00 H new ATOM 208 N LEU A 16 3.061 6.255 7.743 1.00 0.00 N ATOM 209 CA LEU A 16 3.054 4.934 7.107 1.00 0.00 C ATOM 210 C LEU A 16 2.559 5.038 5.652 1.00 0.00 C ATOM 211 O LEU A 16 2.206 6.132 5.199 1.00 0.00 O ATOM 212 CB LEU A 16 2.212 3.931 7.950 1.00 0.00 C ATOM 213 CG LEU A 16 0.713 4.242 8.149 1.00 0.00 C ATOM 214 CD1 LEU A 16 -0.005 3.002 8.656 1.00 0.00 C ATOM 215 CD2 LEU A 16 0.487 5.394 9.127 1.00 0.00 C ATOM 0 H LEU A 16 2.169 6.515 8.164 1.00 0.00 H new ATOM 0 HA LEU A 16 4.073 4.548 7.071 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.292 2.950 7.482 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.672 3.852 8.935 1.00 0.00 H new ATOM 0 HG LEU A 16 0.311 4.544 7.182 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.063 3.225 8.795 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.103 2.196 7.930 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.429 2.694 9.607 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.582 5.576 9.234 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.910 5.136 10.098 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.971 6.294 8.748 1.00 0.00 H new ATOM 227 N CYS A 17 2.532 3.907 4.924 1.00 0.00 N ATOM 228 CA CYS A 17 2.120 3.919 3.517 1.00 0.00 C ATOM 229 C CYS A 17 1.115 2.830 3.160 1.00 0.00 C ATOM 230 O CYS A 17 1.191 1.692 3.630 1.00 0.00 O ATOM 231 CB CYS A 17 3.348 3.819 2.612 1.00 0.00 C ATOM 232 SG CYS A 17 2.984 3.912 0.828 1.00 0.00 S ATOM 0 H CYS A 17 2.787 2.988 5.284 1.00 0.00 H new ATOM 0 HA CYS A 17 1.608 4.868 3.356 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.040 4.620 2.871 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.859 2.878 2.817 1.00 0.00 H new ATOM 237 N CYS A 18 0.179 3.240 2.306 1.00 0.00 N ATOM 238 CA CYS A 18 -0.915 2.406 1.809 1.00 0.00 C ATOM 239 C CYS A 18 -0.641 1.736 0.461 1.00 0.00 C ATOM 240 O CYS A 18 0.228 2.155 -0.303 1.00 0.00 O ATOM 241 CB CYS A 18 -2.135 3.295 1.624 1.00 0.00 C ATOM 242 SG CYS A 18 -3.658 2.406 1.167 1.00 0.00 S ATOM 0 H CYS A 18 0.160 4.188 1.930 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.053 1.612 2.543 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.313 3.842 2.550 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.916 4.034 0.853 1.00 0.00 H new ATOM 247 N SER A 19 -1.433 0.685 0.211 1.00 0.00 N ATOM 248 CA SER A 19 -1.430 -0.069 -1.046 1.00 0.00 C ATOM 249 C SER A 19 -2.851 -0.520 -1.381 1.00 0.00 C ATOM 250 O SER A 19 -3.673 -0.716 -0.480 1.00 0.00 O ATOM 251 CB SER A 19 -0.504 -1.289 -0.987 1.00 0.00 C ATOM 252 OG SER A 19 -0.685 -2.014 0.216 1.00 0.00 O ATOM 0 H SER A 19 -2.106 0.330 0.890 1.00 0.00 H new ATOM 0 HA SER A 19 -1.053 0.594 -1.824 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.701 -1.939 -1.839 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.534 -0.965 -1.066 1.00 0.00 H new ATOM 0 HG SER A 19 -0.495 -2.962 0.058 1.00 0.00 H new ATOM 258 N GLN A 20 -3.134 -0.686 -2.684 1.00 0.00 N ATOM 259 CA GLN A 20 -4.462 -1.115 -3.155 1.00 0.00 C ATOM 260 C GLN A 20 -4.698 -2.601 -2.840 1.00 0.00 C ATOM 261 O GLN A 20 -4.521 -3.481 -3.691 1.00 0.00 O ATOM 262 CB GLN A 20 -4.615 -0.843 -4.661 1.00 0.00 C ATOM 263 CG GLN A 20 -4.767 0.631 -5.008 1.00 0.00 C ATOM 264 CD GLN A 20 -4.917 0.867 -6.498 1.00 0.00 C ATOM 265 OE1 GLN A 20 -6.028 0.877 -7.028 1.00 0.00 O ATOM 266 NE2 GLN A 20 -3.794 1.055 -7.183 1.00 0.00 N ATOM 0 H GLN A 20 -2.459 -0.529 -3.432 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.217 -0.534 -2.626 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.745 -1.241 -5.183 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.485 -1.385 -5.032 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -5.638 1.034 -4.491 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.898 1.178 -4.643 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.895 1.039 -6.702 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.831 1.216 -8.190 1.00 0.00 H new ATOM 275 N TYR A 21 -5.078 -2.856 -1.579 1.00 0.00 N ATOM 276 CA TYR A 21 -5.333 -4.213 -1.073 1.00 0.00 C ATOM 277 C TYR A 21 -6.151 -4.150 0.218 1.00 0.00 C ATOM 278 O TYR A 21 -7.193 -4.801 0.343 1.00 0.00 O ATOM 279 CB TYR A 21 -3.985 -4.959 -0.847 1.00 0.00 C ATOM 280 CG TYR A 21 -4.035 -6.127 0.126 1.00 0.00 C ATOM 281 CD1 TYR A 21 -4.467 -7.379 -0.282 1.00 0.00 C ATOM 282 CD2 TYR A 21 -3.646 -5.965 1.451 1.00 0.00 C ATOM 283 CE1 TYR A 21 -4.512 -8.442 0.599 1.00 0.00 C ATOM 284 CE2 TYR A 21 -3.689 -7.024 2.339 1.00 0.00 C ATOM 285 CZ TYR A 21 -4.122 -8.259 1.909 1.00 0.00 C ATOM 286 OH TYR A 21 -4.164 -9.315 2.790 1.00 0.00 O ATOM 0 H TYR A 21 -5.217 -2.126 -0.880 1.00 0.00 H new ATOM 0 HA TYR A 21 -5.911 -4.768 -1.812 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -3.628 -5.326 -1.809 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -3.249 -4.241 -0.487 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -4.774 -7.526 -1.307 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -3.305 -4.998 1.791 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.851 -9.411 0.264 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.384 -6.883 3.366 1.00 0.00 H new ATOM 0 HH TYR A 21 -3.855 -9.018 3.671 1.00 0.00 H new ATOM 296 N GLY A 22 -5.651 -3.356 1.158 1.00 0.00 N ATOM 297 CA GLY A 22 -6.283 -3.201 2.458 1.00 0.00 C ATOM 298 C GLY A 22 -5.262 -3.101 3.573 1.00 0.00 C ATOM 299 O GLY A 22 -5.602 -3.294 4.744 1.00 0.00 O ATOM 0 H GLY A 22 -4.801 -2.805 1.039 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.906 -2.307 2.455 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.943 -4.048 2.645 1.00 0.00 H new ATOM 303 N PHE A 23 -4.005 -2.797 3.207 1.00 0.00 N ATOM 304 CA PHE A 23 -2.931 -2.688 4.185 1.00 0.00 C ATOM 305 C PHE A 23 -2.095 -1.417 4.004 1.00 0.00 C ATOM 306 O PHE A 23 -1.668 -1.082 2.889 1.00 0.00 O ATOM 307 CB PHE A 23 -1.998 -3.912 4.117 1.00 0.00 C ATOM 308 CG PHE A 23 -1.377 -4.328 5.440 1.00 0.00 C ATOM 309 CD1 PHE A 23 -1.258 -5.674 5.754 1.00 0.00 C ATOM 310 CD2 PHE A 23 -0.918 -3.391 6.365 1.00 0.00 C ATOM 311 CE1 PHE A 23 -0.702 -6.077 6.953 1.00 0.00 C ATOM 312 CE2 PHE A 23 -0.360 -3.791 7.562 1.00 0.00 C ATOM 313 CZ PHE A 23 -0.253 -5.134 7.858 1.00 0.00 C ATOM 0 H PHE A 23 -3.718 -2.625 2.244 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.415 -2.642 5.160 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.561 -4.756 3.717 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.197 -3.699 3.409 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.605 -6.417 5.051 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -1.000 -2.338 6.142 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -0.618 -7.129 7.183 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -0.007 -3.053 8.267 1.00 0.00 H new ATOM 0 HZ PHE A 23 0.181 -5.448 8.796 1.00 0.00 H new ATOM 323 N CYS A 24 -1.911 -0.709 5.121 1.00 0.00 N ATOM 324 CA CYS A 24 -1.081 0.486 5.189 1.00 0.00 C ATOM 325 C CYS A 24 -0.177 0.383 6.420 1.00 0.00 C ATOM 326 O CYS A 24 -0.671 0.248 7.545 1.00 0.00 O ATOM 327 CB CYS A 24 -1.951 1.748 5.249 1.00 0.00 C ATOM 328 SG CYS A 24 -1.015 3.297 5.480 1.00 0.00 S ATOM 0 H CYS A 24 -2.341 -0.956 6.012 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.466 0.559 4.292 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.529 1.821 4.328 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.665 1.644 6.066 1.00 0.00 H new ATOM 333 N GLY A 25 1.143 0.427 6.198 1.00 0.00 N ATOM 334 CA GLY A 25 2.098 0.312 7.294 1.00 0.00 C ATOM 335 C GLY A 25 3.486 0.813 6.933 1.00 0.00 C ATOM 336 O GLY A 25 3.625 1.823 6.243 1.00 0.00 O ATOM 0 H GLY A 25 1.565 0.540 5.277 1.00 0.00 H new ATOM 0 HA2 GLY A 25 1.727 0.874 8.151 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.164 -0.732 7.602 1.00 0.00 H new ATOM 340 N SER A 26 4.511 0.092 7.403 1.00 0.00 N ATOM 341 CA SER A 26 5.910 0.461 7.152 1.00 0.00 C ATOM 342 C SER A 26 6.695 -0.659 6.468 1.00 0.00 C ATOM 343 O SER A 26 7.744 -0.409 5.868 1.00 0.00 O ATOM 344 CB SER A 26 6.594 0.812 8.470 1.00 0.00 C ATOM 345 OG SER A 26 6.056 1.999 9.027 1.00 0.00 O ATOM 0 H SER A 26 4.397 -0.754 7.962 1.00 0.00 H new ATOM 0 HA SER A 26 5.900 1.321 6.482 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.474 -0.010 9.175 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.664 0.937 8.305 1.00 0.00 H new ATOM 0 HG SER A 26 6.511 2.200 9.871 1.00 0.00 H new ATOM 351 N THR A 27 6.176 -1.890 6.562 1.00 0.00 N ATOM 352 CA THR A 27 6.815 -3.077 5.975 1.00 0.00 C ATOM 353 C THR A 27 6.874 -3.000 4.440 1.00 0.00 C ATOM 354 O THR A 27 6.108 -2.260 3.815 1.00 0.00 O ATOM 355 CB THR A 27 6.079 -4.368 6.417 1.00 0.00 C ATOM 356 OG1 THR A 27 5.641 -4.242 7.776 1.00 0.00 O ATOM 357 CG2 THR A 27 6.972 -5.602 6.301 1.00 0.00 C ATOM 0 H THR A 27 5.302 -2.092 7.047 1.00 0.00 H new ATOM 0 HA THR A 27 7.840 -3.106 6.344 1.00 0.00 H new ATOM 0 HB THR A 27 5.225 -4.496 5.752 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.664 -4.305 7.812 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.417 -6.484 6.621 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.287 -5.727 5.265 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.850 -5.477 6.935 1.00 0.00 H new ATOM 365 N SER A 28 7.796 -3.780 3.855 1.00 0.00 N ATOM 366 CA SER A 28 7.998 -3.815 2.404 1.00 0.00 C ATOM 367 C SER A 28 7.067 -4.839 1.738 1.00 0.00 C ATOM 368 O SER A 28 7.503 -5.840 1.156 1.00 0.00 O ATOM 369 CB SER A 28 9.471 -4.115 2.086 1.00 0.00 C ATOM 370 OG SER A 28 9.898 -5.311 2.716 1.00 0.00 O ATOM 0 H SER A 28 8.418 -4.400 4.374 1.00 0.00 H new ATOM 0 HA SER A 28 7.747 -2.836 1.996 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.603 -4.202 1.007 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.094 -3.284 2.417 1.00 0.00 H new ATOM 0 HG SER A 28 9.366 -6.064 2.383 1.00 0.00 H new ATOM 376 N GLU A 29 5.772 -4.558 1.855 1.00 0.00 N ATOM 377 CA GLU A 29 4.710 -5.374 1.294 1.00 0.00 C ATOM 378 C GLU A 29 3.619 -4.431 0.795 1.00 0.00 C ATOM 379 O GLU A 29 3.042 -4.625 -0.279 1.00 0.00 O ATOM 380 CB GLU A 29 4.172 -6.340 2.367 1.00 0.00 C ATOM 381 CG GLU A 29 3.123 -7.314 1.865 1.00 0.00 C ATOM 382 CD GLU A 29 3.720 -8.563 1.243 1.00 0.00 C ATOM 383 OE1 GLU A 29 3.964 -8.557 0.018 1.00 0.00 O ATOM 384 OE2 GLU A 29 3.946 -9.544 1.981 1.00 0.00 O ATOM 0 H GLU A 29 5.429 -3.737 2.354 1.00 0.00 H new ATOM 0 HA GLU A 29 5.075 -5.980 0.465 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.007 -6.906 2.781 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.747 -5.756 3.184 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.476 -7.602 2.694 1.00 0.00 H new ATOM 0 HG3 GLU A 29 2.494 -6.814 1.129 1.00 0.00 H new ATOM 391 N TYR A 30 3.362 -3.408 1.613 1.00 0.00 N ATOM 392 CA TYR A 30 2.386 -2.361 1.319 1.00 0.00 C ATOM 393 C TYR A 30 3.021 -1.301 0.423 1.00 0.00 C ATOM 394 O TYR A 30 2.412 -0.831 -0.540 1.00 0.00 O ATOM 395 CB TYR A 30 1.862 -1.712 2.618 1.00 0.00 C ATOM 396 CG TYR A 30 2.164 -2.493 3.898 1.00 0.00 C ATOM 397 CD1 TYR A 30 1.683 -3.789 4.084 1.00 0.00 C ATOM 398 CD2 TYR A 30 2.930 -1.931 4.913 1.00 0.00 C ATOM 399 CE1 TYR A 30 1.955 -4.495 5.239 1.00 0.00 C ATOM 400 CE2 TYR A 30 3.203 -2.636 6.071 1.00 0.00 C ATOM 401 CZ TYR A 30 2.715 -3.914 6.228 1.00 0.00 C ATOM 402 OH TYR A 30 2.986 -4.616 7.380 1.00 0.00 O ATOM 0 H TYR A 30 3.833 -3.284 2.509 1.00 0.00 H new ATOM 0 HA TYR A 30 1.540 -2.814 0.801 1.00 0.00 H new ATOM 0 HB2 TYR A 30 2.294 -0.715 2.708 1.00 0.00 H new ATOM 0 HB3 TYR A 30 0.783 -1.586 2.533 1.00 0.00 H new ATOM 0 HD1 TYR A 30 1.087 -4.249 3.310 1.00 0.00 H new ATOM 0 HD2 TYR A 30 3.317 -0.930 4.795 1.00 0.00 H new ATOM 0 HE1 TYR A 30 1.573 -5.497 5.365 1.00 0.00 H new ATOM 0 HE2 TYR A 30 3.798 -2.185 6.851 1.00 0.00 H new ATOM 0 HH TYR A 30 2.146 -4.923 7.781 1.00 0.00 H new ATOM 412 N CYS A 31 4.262 -0.942 0.763 1.00 0.00 N ATOM 413 CA CYS A 31 5.040 0.039 0.010 1.00 0.00 C ATOM 414 C CYS A 31 6.531 -0.237 0.149 1.00 0.00 C ATOM 415 O CYS A 31 7.128 -0.004 1.208 1.00 0.00 O ATOM 416 CB CYS A 31 4.737 1.471 0.463 1.00 0.00 C ATOM 417 SG CYS A 31 3.002 1.971 0.239 1.00 0.00 S ATOM 0 H CYS A 31 4.754 -1.325 1.570 1.00 0.00 H new ATOM 0 HA CYS A 31 4.751 -0.056 -1.037 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.999 1.570 1.516 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.376 2.159 -0.091 1.00 0.00 H new ATOM 422 N SER A 32 7.115 -0.754 -0.926 1.00 0.00 N ATOM 423 CA SER A 32 8.542 -1.056 -0.960 1.00 0.00 C ATOM 424 C SER A 32 9.233 -0.204 -2.018 1.00 0.00 C ATOM 425 O SER A 32 8.644 0.103 -3.060 1.00 0.00 O ATOM 426 CB SER A 32 8.773 -2.542 -1.242 1.00 0.00 C ATOM 427 OG SER A 32 10.123 -2.907 -1.007 1.00 0.00 O ATOM 0 H SER A 32 6.620 -0.974 -1.790 1.00 0.00 H new ATOM 0 HA SER A 32 8.968 -0.822 0.016 1.00 0.00 H new ATOM 0 HB2 SER A 32 8.117 -3.141 -0.610 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.509 -2.764 -2.276 1.00 0.00 H new ATOM 0 HG SER A 32 10.241 -3.862 -1.194 1.00 0.00 H new ATOM 433 N ARG A 33 10.487 0.171 -1.741 1.00 0.00 N ATOM 434 CA ARG A 33 11.285 0.996 -2.661 1.00 0.00 C ATOM 435 C ARG A 33 11.877 0.158 -3.809 1.00 0.00 C ATOM 436 O ARG A 33 12.532 0.698 -4.708 1.00 0.00 O ATOM 437 CB ARG A 33 12.410 1.713 -1.892 1.00 0.00 C ATOM 438 CG ARG A 33 11.930 2.809 -0.935 1.00 0.00 C ATOM 439 CD ARG A 33 11.703 4.140 -1.647 1.00 0.00 C ATOM 440 NE ARG A 33 12.964 4.795 -2.021 1.00 0.00 N ATOM 441 CZ ARG A 33 13.054 5.957 -2.683 1.00 0.00 C ATOM 442 NH1 ARG A 33 11.963 6.622 -3.062 1.00 0.00 N ATOM 443 NH2 ARG A 33 14.249 6.457 -2.969 1.00 0.00 N ATOM 0 H ARG A 33 10.975 -0.085 -0.883 1.00 0.00 H new ATOM 0 HA ARG A 33 10.620 1.739 -3.101 1.00 0.00 H new ATOM 0 HB2 ARG A 33 12.972 0.973 -1.323 1.00 0.00 H new ATOM 0 HB3 ARG A 33 13.100 2.154 -2.611 1.00 0.00 H new ATOM 0 HG2 ARG A 33 11.003 2.492 -0.458 1.00 0.00 H new ATOM 0 HG3 ARG A 33 12.666 2.944 -0.142 1.00 0.00 H new ATOM 0 HD2 ARG A 33 11.104 3.973 -2.542 1.00 0.00 H new ATOM 0 HD3 ARG A 33 11.130 4.803 -0.999 1.00 0.00 H new ATOM 0 HE ARG A 33 13.834 4.332 -1.758 1.00 0.00 H new ATOM 0 HH11 ARG A 33 11.038 6.248 -2.849 1.00 0.00 H new ATOM 0 HH12 ARG A 33 12.053 7.505 -3.565 1.00 0.00 H new ATOM 0 HH21 ARG A 33 15.092 5.958 -2.685 1.00 0.00 H new ATOM 0 HH22 ARG A 33 14.325 7.341 -3.473 1.00 0.00 H new ATOM 457 N ALA A 34 11.627 -1.157 -3.766 1.00 0.00 N ATOM 458 CA ALA A 34 12.114 -2.082 -4.790 1.00 0.00 C ATOM 459 C ALA A 34 10.974 -2.603 -5.667 1.00 0.00 C ATOM 460 O ALA A 34 11.208 -3.038 -6.799 1.00 0.00 O ATOM 461 CB ALA A 34 12.854 -3.242 -4.141 1.00 0.00 C ATOM 0 H ALA A 34 11.086 -1.604 -3.026 1.00 0.00 H new ATOM 0 HA ALA A 34 12.802 -1.534 -5.433 1.00 0.00 H new ATOM 0 HB1 ALA A 34 13.211 -3.923 -4.913 1.00 0.00 H new ATOM 0 HB2 ALA A 34 13.702 -2.860 -3.573 1.00 0.00 H new ATOM 0 HB3 ALA A 34 12.179 -3.775 -3.471 1.00 0.00 H new ATOM 467 N ASN A 35 9.746 -2.554 -5.136 1.00 0.00 N ATOM 468 CA ASN A 35 8.560 -3.020 -5.864 1.00 0.00 C ATOM 469 C ASN A 35 7.702 -1.851 -6.341 1.00 0.00 C ATOM 470 O ASN A 35 7.190 -1.870 -7.465 1.00 0.00 O ATOM 471 CB ASN A 35 7.719 -3.970 -5.000 1.00 0.00 C ATOM 472 CG ASN A 35 8.445 -5.262 -4.668 1.00 0.00 C ATOM 473 OD1 ASN A 35 9.145 -5.354 -3.659 1.00 0.00 O ATOM 474 ND2 ASN A 35 8.281 -6.268 -5.520 1.00 0.00 N ATOM 0 H ASN A 35 9.548 -2.195 -4.202 1.00 0.00 H new ATOM 0 HA ASN A 35 8.914 -3.565 -6.739 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.445 -3.465 -4.074 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.791 -4.204 -5.523 1.00 0.00 H new ATOM 0 HD21 ASN A 35 8.744 -7.161 -5.350 1.00 0.00 H new ATOM 0 HD22 ASN A 35 7.692 -6.148 -6.344 1.00 0.00 H new ATOM 481 N GLY A 36 7.554 -0.843 -5.480 1.00 0.00 N ATOM 482 CA GLY A 36 6.763 0.328 -5.814 1.00 0.00 C ATOM 483 C GLY A 36 5.761 0.683 -4.734 1.00 0.00 C ATOM 484 O GLY A 36 4.967 -0.163 -4.313 1.00 0.00 O ATOM 0 H GLY A 36 7.973 -0.820 -4.550 1.00 0.00 H new ATOM 0 HA2 GLY A 36 7.428 1.176 -5.980 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.234 0.150 -6.750 1.00 0.00 H new ATOM 488 N CYS A 37 5.808 1.943 -4.292 1.00 0.00 N ATOM 489 CA CYS A 37 4.905 2.454 -3.257 1.00 0.00 C ATOM 490 C CYS A 37 3.617 2.989 -3.880 1.00 0.00 C ATOM 491 O CYS A 37 3.600 3.340 -5.064 1.00 0.00 O ATOM 492 CB CYS A 37 5.589 3.577 -2.483 1.00 0.00 C ATOM 493 SG CYS A 37 7.046 3.071 -1.521 1.00 0.00 S ATOM 0 H CYS A 37 6.471 2.636 -4.640 1.00 0.00 H new ATOM 0 HA CYS A 37 4.659 1.634 -2.582 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.889 4.353 -3.187 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.863 4.025 -1.805 1.00 0.00 H new ATOM 498 N GLN A 38 2.540 3.053 -3.085 1.00 0.00 N ATOM 499 CA GLN A 38 1.264 3.557 -3.577 1.00 0.00 C ATOM 500 C GLN A 38 0.982 4.898 -2.917 1.00 0.00 C ATOM 501 O GLN A 38 0.798 5.909 -3.603 1.00 0.00 O ATOM 502 CB GLN A 38 0.153 2.536 -3.309 1.00 0.00 C ATOM 503 CG GLN A 38 0.547 1.118 -3.710 1.00 0.00 C ATOM 504 CD GLN A 38 -0.292 0.572 -4.849 1.00 0.00 C ATOM 505 OE1 GLN A 38 -1.328 -0.052 -4.629 1.00 0.00 O ATOM 506 NE2 GLN A 38 0.157 0.804 -6.077 1.00 0.00 N ATOM 0 H GLN A 38 2.533 2.763 -2.107 1.00 0.00 H new ATOM 0 HA GLN A 38 1.304 3.706 -4.656 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -0.101 2.552 -2.249 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -0.743 2.828 -3.856 1.00 0.00 H new ATOM 0 HG2 GLN A 38 1.597 1.107 -4.001 1.00 0.00 H new ATOM 0 HG3 GLN A 38 0.449 0.461 -2.846 1.00 0.00 H new ATOM 0 HE21 GLN A 38 1.022 1.327 -6.213 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -0.363 0.459 -6.884 1.00 0.00 H new ATOM 515 N SER A 39 0.949 4.897 -1.578 1.00 0.00 N ATOM 516 CA SER A 39 0.760 6.113 -0.802 1.00 0.00 C ATOM 517 C SER A 39 2.109 6.780 -0.492 1.00 0.00 C ATOM 518 O SER A 39 3.131 6.425 -1.089 1.00 0.00 O ATOM 519 CB SER A 39 0.000 5.767 0.469 1.00 0.00 C ATOM 520 OG SER A 39 -1.385 6.021 0.322 1.00 0.00 O ATOM 0 H SER A 39 1.053 4.055 -1.012 1.00 0.00 H new ATOM 0 HA SER A 39 0.179 6.833 -1.379 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.156 4.717 0.715 1.00 0.00 H new ATOM 0 HB3 SER A 39 0.393 6.351 1.301 1.00 0.00 H new ATOM 0 HG SER A 39 -1.530 6.983 0.205 1.00 0.00 H new ATOM 526 N ASN A 40 2.107 7.744 0.441 1.00 0.00 N ATOM 527 CA ASN A 40 3.316 8.484 0.818 1.00 0.00 C ATOM 528 C ASN A 40 4.279 7.638 1.671 1.00 0.00 C ATOM 529 O ASN A 40 4.210 7.640 2.908 1.00 0.00 O ATOM 530 CB ASN A 40 2.923 9.760 1.564 1.00 0.00 C ATOM 531 CG ASN A 40 3.871 10.914 1.289 1.00 0.00 C ATOM 532 OD1 ASN A 40 4.910 11.034 2.107 1.00 0.00 O flip ATOM 533 ND2 ASN A 40 3.671 11.688 0.352 1.00 0.00 N flip ATOM 0 H ASN A 40 1.271 8.030 0.951 1.00 0.00 H new ATOM 0 HA ASN A 40 3.848 8.740 -0.098 1.00 0.00 H new ATOM 0 HB2 ASN A 40 1.912 10.048 1.275 1.00 0.00 H new ATOM 0 HB3 ASN A 40 2.903 9.559 2.635 1.00 0.00 H new ATOM 0 HD21 ASN A 40 2.859 11.559 -0.252 1.00 0.00 H new ATOM 0 HD22 ASN A 40 4.317 12.458 0.180 1.00 0.00 H new ATOM 540 N CYS A 41 5.157 6.895 0.988 1.00 0.00 N ATOM 541 CA CYS A 41 6.163 6.063 1.664 1.00 0.00 C ATOM 542 C CYS A 41 7.496 6.808 1.773 1.00 0.00 C ATOM 543 O CYS A 41 7.941 7.440 0.810 1.00 0.00 O ATOM 544 CB CYS A 41 6.354 4.716 0.932 1.00 0.00 C ATOM 545 SG CYS A 41 7.506 4.755 -0.486 1.00 0.00 S ATOM 0 H CYS A 41 5.193 6.852 -0.030 1.00 0.00 H new ATOM 0 HA CYS A 41 5.801 5.852 2.670 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.713 3.979 1.650 1.00 0.00 H new ATOM 0 HB3 CYS A 41 5.382 4.371 0.580 1.00 0.00 H new ATOM 550 N ARG A 42 8.123 6.726 2.966 1.00 0.00 N ATOM 551 CA ARG A 42 9.425 7.381 3.267 1.00 0.00 C ATOM 552 C ARG A 42 9.341 8.923 3.227 1.00 0.00 C ATOM 553 O ARG A 42 10.368 9.610 3.288 1.00 0.00 O ATOM 554 CB ARG A 42 10.541 6.882 2.317 1.00 0.00 C ATOM 555 CG ARG A 42 11.195 5.562 2.739 1.00 0.00 C ATOM 556 CD ARG A 42 10.407 4.338 2.275 1.00 0.00 C ATOM 557 NE ARG A 42 9.216 4.097 3.098 1.00 0.00 N ATOM 558 CZ ARG A 42 8.484 2.974 3.072 1.00 0.00 C ATOM 559 NH1 ARG A 42 8.802 1.963 2.265 1.00 0.00 N ATOM 560 NH2 ARG A 42 7.424 2.866 3.861 1.00 0.00 N ATOM 0 H ARG A 42 7.743 6.202 3.754 1.00 0.00 H new ATOM 0 HA ARG A 42 9.678 7.095 4.288 1.00 0.00 H new ATOM 0 HB2 ARG A 42 10.123 6.762 1.318 1.00 0.00 H new ATOM 0 HB3 ARG A 42 11.312 7.649 2.249 1.00 0.00 H new ATOM 0 HG2 ARG A 42 12.205 5.515 2.331 1.00 0.00 H new ATOM 0 HG3 ARG A 42 11.289 5.539 3.825 1.00 0.00 H new ATOM 0 HD2 ARG A 42 10.106 4.475 1.236 1.00 0.00 H new ATOM 0 HD3 ARG A 42 11.052 3.460 2.307 1.00 0.00 H new ATOM 0 HE ARG A 42 8.924 4.837 3.736 1.00 0.00 H new ATOM 0 HH11 ARG A 42 9.615 2.035 1.653 1.00 0.00 H new ATOM 0 HH12 ARG A 42 8.233 1.117 2.259 1.00 0.00 H new ATOM 0 HH21 ARG A 42 7.170 3.634 4.482 1.00 0.00 H new ATOM 0 HH22 ARG A 42 6.862 2.015 3.847 1.00 0.00 H new ATOM 574 N GLY A 43 8.112 9.452 3.147 1.00 0.00 N ATOM 575 CA GLY A 43 7.908 10.893 3.102 1.00 0.00 C ATOM 576 C GLY A 43 7.375 11.444 4.411 1.00 0.00 C ATOM 577 O GLY A 43 8.196 11.816 5.275 1.00 0.00 O ATOM 578 OXT GLY A 43 6.138 11.505 4.570 1.00 0.00 O ATOM 0 H GLY A 43 7.254 8.902 3.113 1.00 0.00 H new ATOM 0 HA2 GLY A 43 8.852 11.383 2.862 1.00 0.00 H new ATOM 0 HA3 GLY A 43 7.211 11.133 2.299 1.00 0.00 H new TER 582 GLY A 43