USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 231 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 24 THR OG1 : rot -36:sc= 1.23 USER MOD Set 1.2: A 26 GLN : amide:sc= 0.339 K(o=1.6,f=-3.4!) USER MOD Single : A 1 THR N :NH3+ -146:sc= 0.138 (180deg=-0.138) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0713 USER MOD Single : A 2 GLN : amide:sc= -0.021 X(o=-0.021,f=-0.021) USER MOD Single : A 3 SER OG : rot 180:sc= -0.235 USER MOD Single : A 4 HIS : no HD1:sc= -0.855 K(o=-0.86,f=-1.9) USER MOD Single : A 7 GLN : amide:sc= 0.112 K(o=0.11,f=-4.3!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -20:sc= 0.518 USER MOD Single : A 17 THR OG1 : rot -115:sc= 0.667 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.198 USER MOD Single : A 29 ASN : amide:sc= -0.262 K(o=-0.26,f=-3.5!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 61:sc= 0.784 USER MOD Single : A 34 GLN : amide:sc= -0.262 K(o=-0.26,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.759 -7.947 -8.171 1.00 0.00 N ATOM 2 CA THR A 1 -7.694 -6.959 -7.813 1.00 0.00 C ATOM 3 C THR A 1 -7.960 -5.540 -8.363 1.00 0.00 C ATOM 4 O THR A 1 -8.880 -5.371 -9.156 1.00 0.00 O ATOM 5 CB THR A 1 -6.324 -7.462 -8.322 1.00 0.00 C ATOM 6 OG1 THR A 1 -6.487 -7.896 -9.659 1.00 0.00 O ATOM 7 CG2 THR A 1 -5.851 -8.666 -7.507 1.00 0.00 C ATOM 0 H1 THR A 1 -8.874 -8.630 -7.395 1.00 0.00 H new ATOM 0 H2 THR A 1 -9.657 -7.447 -8.328 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.487 -8.451 -9.039 1.00 0.00 H new ATOM 0 HA THR A 1 -7.697 -6.880 -6.726 1.00 0.00 H new ATOM 0 HB THR A 1 -5.597 -6.655 -8.235 1.00 0.00 H new ATOM 0 HG1 THR A 1 -5.629 -8.219 -10.005 1.00 0.00 H new ATOM 0 HG21 THR A 1 -4.885 -9.003 -7.883 1.00 0.00 H new ATOM 0 HG22 THR A 1 -5.753 -8.381 -6.460 1.00 0.00 H new ATOM 0 HG23 THR A 1 -6.577 -9.474 -7.597 1.00 0.00 H new ATOM 17 N GLN A 2 -7.187 -4.541 -7.919 1.00 0.00 N ATOM 18 CA GLN A 2 -7.150 -3.166 -8.451 1.00 0.00 C ATOM 19 C GLN A 2 -5.848 -2.863 -9.239 1.00 0.00 C ATOM 20 O GLN A 2 -5.879 -2.161 -10.243 1.00 0.00 O ATOM 21 CB GLN A 2 -7.355 -2.185 -7.279 1.00 0.00 C ATOM 22 CG GLN A 2 -7.362 -0.697 -7.699 1.00 0.00 C ATOM 23 CD GLN A 2 -8.446 -0.327 -8.710 1.00 0.00 C ATOM 24 OE1 GLN A 2 -8.185 0.238 -9.756 1.00 0.00 O ATOM 25 NE2 GLN A 2 -9.698 -0.620 -8.422 1.00 0.00 N ATOM 0 H GLN A 2 -6.539 -4.672 -7.143 1.00 0.00 H new ATOM 0 HA GLN A 2 -7.955 -3.047 -9.176 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -8.299 -2.417 -6.785 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -6.564 -2.341 -6.545 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -7.489 -0.082 -6.808 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -6.389 -0.448 -8.122 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -9.923 -1.093 -7.547 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -10.442 -0.373 -9.074 1.00 0.00 H new ATOM 34 N SER A 3 -4.694 -3.378 -8.790 1.00 0.00 N ATOM 35 CA SER A 3 -3.390 -3.245 -9.479 1.00 0.00 C ATOM 36 C SER A 3 -2.957 -1.790 -9.804 1.00 0.00 C ATOM 37 O SER A 3 -2.392 -1.508 -10.855 1.00 0.00 O ATOM 38 CB SER A 3 -3.303 -4.199 -10.692 1.00 0.00 C ATOM 39 OG SER A 3 -4.455 -4.137 -11.512 1.00 0.00 O ATOM 0 H SER A 3 -4.634 -3.910 -7.922 1.00 0.00 H new ATOM 0 HA SER A 3 -2.641 -3.561 -8.753 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.424 -3.948 -11.286 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.167 -5.221 -10.338 1.00 0.00 H new ATOM 0 HG SER A 3 -4.354 -4.755 -12.266 1.00 0.00 H new ATOM 45 N HIS A 4 -3.149 -0.883 -8.839 1.00 0.00 N ATOM 46 CA HIS A 4 -2.555 0.459 -8.809 1.00 0.00 C ATOM 47 C HIS A 4 -1.005 0.401 -8.886 1.00 0.00 C ATOM 48 O HIS A 4 -0.373 -0.365 -8.155 1.00 0.00 O ATOM 49 CB HIS A 4 -3.069 1.154 -7.532 1.00 0.00 C ATOM 50 CG HIS A 4 -2.674 2.600 -7.353 1.00 0.00 C ATOM 51 ND1 HIS A 4 -1.978 3.311 -8.327 1.00 0.00 N ATOM 52 CD2 HIS A 4 -2.906 3.424 -6.288 1.00 0.00 C ATOM 53 CE1 HIS A 4 -1.765 4.515 -7.790 1.00 0.00 C ATOM 54 NE2 HIS A 4 -2.284 4.626 -6.558 1.00 0.00 N ATOM 0 H HIS A 4 -3.742 -1.069 -8.030 1.00 0.00 H new ATOM 0 HA HIS A 4 -2.855 1.037 -9.683 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -4.157 1.093 -7.524 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.711 0.592 -6.669 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -3.471 3.180 -5.400 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -1.234 5.311 -8.292 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -2.230 5.438 -5.943 1.00 0.00 H new ATOM 62 N ALA A 5 -0.388 1.170 -9.792 1.00 0.00 N ATOM 63 CA ALA A 5 1.044 1.104 -10.126 1.00 0.00 C ATOM 64 C ALA A 5 1.995 1.623 -9.013 1.00 0.00 C ATOM 65 O ALA A 5 2.674 2.637 -9.161 1.00 0.00 O ATOM 66 CB ALA A 5 1.267 1.795 -11.482 1.00 0.00 C ATOM 0 H ALA A 5 -0.886 1.878 -10.331 1.00 0.00 H new ATOM 0 HA ALA A 5 1.318 0.052 -10.205 1.00 0.00 H new ATOM 0 HB1 ALA A 5 2.325 1.753 -11.742 1.00 0.00 H new ATOM 0 HB2 ALA A 5 0.684 1.286 -12.250 1.00 0.00 H new ATOM 0 HB3 ALA A 5 0.950 2.836 -11.416 1.00 0.00 H new ATOM 72 N GLY A 6 2.078 0.886 -7.902 1.00 0.00 N ATOM 73 CA GLY A 6 3.071 1.046 -6.831 1.00 0.00 C ATOM 74 C GLY A 6 2.517 1.625 -5.517 1.00 0.00 C ATOM 75 O GLY A 6 2.431 0.917 -4.516 1.00 0.00 O ATOM 0 H GLY A 6 1.425 0.125 -7.714 1.00 0.00 H new ATOM 0 HA2 GLY A 6 3.519 0.075 -6.623 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.870 1.696 -7.189 1.00 0.00 H new ATOM 79 N GLN A 7 2.167 2.915 -5.480 1.00 0.00 N ATOM 80 CA GLN A 7 1.633 3.581 -4.277 1.00 0.00 C ATOM 81 C GLN A 7 0.289 2.960 -3.812 1.00 0.00 C ATOM 82 O GLN A 7 -0.684 2.999 -4.552 1.00 0.00 O ATOM 83 CB GLN A 7 1.518 5.099 -4.542 1.00 0.00 C ATOM 84 CG GLN A 7 1.610 5.959 -3.265 1.00 0.00 C ATOM 85 CD GLN A 7 0.450 5.785 -2.288 1.00 0.00 C ATOM 86 OE1 GLN A 7 -0.669 6.199 -2.528 1.00 0.00 O ATOM 87 NE2 GLN A 7 0.667 5.155 -1.152 1.00 0.00 N ATOM 0 H GLN A 7 2.245 3.534 -6.287 1.00 0.00 H new ATOM 0 HA GLN A 7 2.328 3.424 -3.452 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.308 5.400 -5.230 1.00 0.00 H new ATOM 0 HB3 GLN A 7 0.569 5.302 -5.038 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.540 5.719 -2.749 1.00 0.00 H new ATOM 0 HG3 GLN A 7 1.668 7.008 -3.554 1.00 0.00 H new ATOM 0 HE21 GLN A 7 1.599 4.801 -0.935 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -0.097 5.021 -0.489 1.00 0.00 H new ATOM 96 N CYS A 8 0.205 2.376 -2.609 1.00 0.00 N ATOM 97 CA CYS A 8 -1.001 1.646 -2.150 1.00 0.00 C ATOM 98 C CYS A 8 -2.343 2.438 -2.197 1.00 0.00 C ATOM 99 O CYS A 8 -3.393 1.860 -2.471 1.00 0.00 O ATOM 100 CB CYS A 8 -0.752 1.065 -0.748 1.00 0.00 C ATOM 101 SG CYS A 8 -2.104 0.047 -0.088 1.00 0.00 S ATOM 0 H CYS A 8 0.962 2.392 -1.925 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.147 0.851 -2.881 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.156 0.462 -0.777 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.567 1.888 -0.058 1.00 0.00 H new ATOM 106 N GLY A 9 -2.317 3.744 -1.905 1.00 0.00 N ATOM 107 CA GLY A 9 -3.507 4.611 -1.866 1.00 0.00 C ATOM 108 C GLY A 9 -3.356 5.893 -1.018 1.00 0.00 C ATOM 109 O GLY A 9 -3.768 6.969 -1.437 1.00 0.00 O ATOM 0 H GLY A 9 -1.453 4.240 -1.685 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.763 4.897 -2.886 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.346 4.033 -1.477 1.00 0.00 H new ATOM 113 N GLY A 10 -2.786 5.773 0.189 1.00 0.00 N ATOM 114 CA GLY A 10 -2.633 6.869 1.169 1.00 0.00 C ATOM 115 C GLY A 10 -2.757 6.407 2.636 1.00 0.00 C ATOM 116 O GLY A 10 -3.846 6.037 3.068 1.00 0.00 O ATOM 0 H GLY A 10 -2.406 4.888 0.525 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.660 7.340 1.026 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.388 7.630 0.971 1.00 0.00 H new ATOM 120 N ILE A 11 -1.654 6.371 3.400 1.00 0.00 N ATOM 121 CA ILE A 11 -1.585 5.782 4.760 1.00 0.00 C ATOM 122 C ILE A 11 -2.766 6.145 5.703 1.00 0.00 C ATOM 123 O ILE A 11 -3.220 7.285 5.748 1.00 0.00 O ATOM 124 CB ILE A 11 -0.168 5.987 5.361 1.00 0.00 C ATOM 125 CG1 ILE A 11 0.732 4.876 4.774 1.00 0.00 C ATOM 126 CG2 ILE A 11 -0.131 6.017 6.901 1.00 0.00 C ATOM 127 CD1 ILE A 11 2.223 4.908 5.132 1.00 0.00 C ATOM 0 H ILE A 11 -0.763 6.757 3.089 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.735 4.708 4.651 1.00 0.00 H new ATOM 0 HB ILE A 11 0.196 6.976 5.084 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.330 3.914 5.093 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.646 4.913 3.688 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.895 6.164 7.237 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.753 6.836 7.264 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.510 5.073 7.293 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.731 4.071 4.652 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.660 5.845 4.786 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.339 4.831 6.213 1.00 0.00 H new ATOM 139 N GLY A 12 -3.319 5.129 6.379 1.00 0.00 N ATOM 140 CA GLY A 12 -4.772 4.888 6.457 1.00 0.00 C ATOM 141 C GLY A 12 -5.122 3.648 5.614 1.00 0.00 C ATOM 142 O GLY A 12 -5.462 2.590 6.145 1.00 0.00 O ATOM 0 H GLY A 12 -2.767 4.442 6.893 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.073 4.735 7.493 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.318 5.758 6.091 1.00 0.00 H new ATOM 146 N TYR A 13 -4.841 3.718 4.306 1.00 0.00 N ATOM 147 CA TYR A 13 -4.336 2.571 3.528 1.00 0.00 C ATOM 148 C TYR A 13 -2.999 2.067 4.129 1.00 0.00 C ATOM 149 O TYR A 13 -1.909 2.370 3.646 1.00 0.00 O ATOM 150 CB TYR A 13 -4.220 2.912 2.028 1.00 0.00 C ATOM 151 CG TYR A 13 -5.531 2.976 1.255 1.00 0.00 C ATOM 152 CD1 TYR A 13 -6.508 3.943 1.586 1.00 0.00 C ATOM 153 CD2 TYR A 13 -5.780 2.071 0.194 1.00 0.00 C ATOM 154 CE1 TYR A 13 -7.741 3.967 0.900 1.00 0.00 C ATOM 155 CE2 TYR A 13 -7.012 2.105 -0.492 1.00 0.00 C ATOM 156 CZ TYR A 13 -7.990 3.047 -0.133 1.00 0.00 C ATOM 157 OH TYR A 13 -9.184 3.056 -0.779 1.00 0.00 O ATOM 0 H TYR A 13 -4.956 4.569 3.755 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.056 1.756 3.597 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.717 3.874 1.932 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.578 2.169 1.555 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.310 4.664 2.365 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.025 1.353 -0.090 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.494 4.693 1.169 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.203 1.407 -1.293 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.190 2.357 -1.465 1.00 0.00 H new ATOM 167 N SER A 14 -3.132 1.337 5.238 1.00 0.00 N ATOM 168 CA SER A 14 -2.075 0.706 6.048 1.00 0.00 C ATOM 169 C SER A 14 -2.445 -0.741 6.457 1.00 0.00 C ATOM 170 O SER A 14 -1.577 -1.585 6.646 1.00 0.00 O ATOM 171 CB SER A 14 -1.814 1.548 7.313 1.00 0.00 C ATOM 172 OG SER A 14 -1.617 2.924 7.017 1.00 0.00 O ATOM 0 H SER A 14 -4.056 1.154 5.629 1.00 0.00 H new ATOM 0 HA SER A 14 -1.174 0.660 5.436 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.657 1.443 7.996 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.935 1.161 7.829 1.00 0.00 H new ATOM 0 HG SER A 14 -1.369 3.024 6.074 1.00 0.00 H new ATOM 178 N GLY A 15 -3.746 -1.013 6.641 1.00 0.00 N ATOM 179 CA GLY A 15 -4.314 -2.343 6.897 1.00 0.00 C ATOM 180 C GLY A 15 -4.673 -3.132 5.613 1.00 0.00 C ATOM 181 O GLY A 15 -4.121 -2.864 4.543 1.00 0.00 O ATOM 0 H GLY A 15 -4.458 -0.283 6.614 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.601 -2.925 7.481 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -5.211 -2.233 7.506 1.00 0.00 H new ATOM 185 N PRO A 16 -5.614 -4.095 5.687 1.00 0.00 N ATOM 186 CA PRO A 16 -5.954 -4.985 4.573 1.00 0.00 C ATOM 187 C PRO A 16 -6.821 -4.289 3.498 1.00 0.00 C ATOM 188 O PRO A 16 -7.972 -4.647 3.270 1.00 0.00 O ATOM 189 CB PRO A 16 -6.628 -6.194 5.243 1.00 0.00 C ATOM 190 CG PRO A 16 -7.341 -5.557 6.438 1.00 0.00 C ATOM 191 CD PRO A 16 -6.353 -4.478 6.886 1.00 0.00 C ATOM 0 HA PRO A 16 -5.079 -5.294 4.002 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.328 -6.692 4.572 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.900 -6.942 5.557 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -8.304 -5.132 6.155 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.533 -6.283 7.228 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.875 -3.622 7.314 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.681 -4.858 7.655 1.00 0.00 H new ATOM 199 N THR A 17 -6.240 -3.306 2.801 1.00 0.00 N ATOM 200 CA THR A 17 -6.784 -2.649 1.591 1.00 0.00 C ATOM 201 C THR A 17 -5.716 -2.564 0.474 1.00 0.00 C ATOM 202 O THR A 17 -5.369 -1.510 -0.053 1.00 0.00 O ATOM 203 CB THR A 17 -7.448 -1.306 1.952 1.00 0.00 C ATOM 204 OG1 THR A 17 -8.017 -0.707 0.808 1.00 0.00 O ATOM 205 CG2 THR A 17 -6.503 -0.303 2.625 1.00 0.00 C ATOM 0 H THR A 17 -5.334 -2.923 3.072 1.00 0.00 H new ATOM 0 HA THR A 17 -7.581 -3.263 1.171 1.00 0.00 H new ATOM 0 HB THR A 17 -8.221 -1.554 2.679 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.548 0.131 0.610 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.046 0.616 2.847 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.119 -0.730 3.551 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.672 -0.081 1.956 1.00 0.00 H new ATOM 213 N VAL A 18 -5.145 -3.727 0.135 1.00 0.00 N ATOM 214 CA VAL A 18 -4.055 -3.917 -0.840 1.00 0.00 C ATOM 215 C VAL A 18 -4.558 -4.102 -2.293 1.00 0.00 C ATOM 216 O VAL A 18 -5.591 -4.722 -2.544 1.00 0.00 O ATOM 217 CB VAL A 18 -3.179 -5.105 -0.382 1.00 0.00 C ATOM 218 CG1 VAL A 18 -3.918 -6.447 -0.535 1.00 0.00 C ATOM 219 CG2 VAL A 18 -1.831 -5.152 -1.127 1.00 0.00 C ATOM 0 H VAL A 18 -5.444 -4.608 0.553 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.458 -3.005 -0.863 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.972 -4.944 0.676 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.271 -7.259 -0.203 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.824 -6.435 0.071 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.183 -6.599 -1.581 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.249 -6.003 -0.773 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.010 -5.255 -2.197 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.279 -4.231 -0.939 1.00 0.00 H new ATOM 229 N CYS A 19 -3.828 -3.573 -3.282 1.00 0.00 N ATOM 230 CA CYS A 19 -4.275 -3.513 -4.684 1.00 0.00 C ATOM 231 C CYS A 19 -4.076 -4.807 -5.524 1.00 0.00 C ATOM 232 O CYS A 19 -4.842 -5.047 -6.463 1.00 0.00 O ATOM 233 CB CYS A 19 -3.669 -2.267 -5.362 1.00 0.00 C ATOM 234 SG CYS A 19 -2.033 -2.456 -6.112 1.00 0.00 S ATOM 0 H CYS A 19 -2.903 -3.171 -3.133 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.361 -3.428 -4.648 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.360 -1.932 -6.136 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.612 -1.471 -4.620 1.00 0.00 H new ATOM 239 N ALA A 20 -3.024 -5.594 -5.255 1.00 0.00 N ATOM 240 CA ALA A 20 -2.474 -6.626 -6.154 1.00 0.00 C ATOM 241 C ALA A 20 -2.520 -8.061 -5.571 1.00 0.00 C ATOM 242 O ALA A 20 -3.594 -8.658 -5.539 1.00 0.00 O ATOM 243 CB ALA A 20 -1.076 -6.180 -6.621 1.00 0.00 C ATOM 0 H ALA A 20 -2.513 -5.529 -4.375 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.121 -6.707 -7.028 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.657 -6.934 -7.287 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.155 -5.231 -7.152 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -0.425 -6.058 -5.755 1.00 0.00 H new ATOM 249 N SER A 21 -1.385 -8.645 -5.167 1.00 0.00 N ATOM 250 CA SER A 21 -1.274 -10.037 -4.686 1.00 0.00 C ATOM 251 C SER A 21 0.146 -10.339 -4.157 1.00 0.00 C ATOM 252 O SER A 21 1.104 -10.337 -4.924 1.00 0.00 O ATOM 253 CB SER A 21 -1.651 -11.034 -5.798 1.00 0.00 C ATOM 254 OG SER A 21 -1.720 -12.356 -5.286 1.00 0.00 O ATOM 0 H SER A 21 -0.492 -8.153 -5.164 1.00 0.00 H new ATOM 0 HA SER A 21 -1.976 -10.154 -3.860 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.612 -10.756 -6.232 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.914 -10.987 -6.600 1.00 0.00 H new ATOM 0 HG SER A 21 -1.962 -12.974 -6.007 1.00 0.00 H new ATOM 260 N GLY A 22 0.271 -10.574 -2.854 1.00 0.00 N ATOM 261 CA GLY A 22 1.514 -10.427 -2.074 1.00 0.00 C ATOM 262 C GLY A 22 1.140 -10.103 -0.620 1.00 0.00 C ATOM 263 O GLY A 22 1.433 -10.863 0.304 1.00 0.00 O ATOM 0 H GLY A 22 -0.515 -10.884 -2.283 1.00 0.00 H new ATOM 0 HA2 GLY A 22 2.100 -11.345 -2.119 1.00 0.00 H new ATOM 0 HA3 GLY A 22 2.132 -9.633 -2.492 1.00 0.00 H new ATOM 267 N THR A 23 0.317 -9.061 -0.484 1.00 0.00 N ATOM 268 CA THR A 23 -0.715 -8.866 0.551 1.00 0.00 C ATOM 269 C THR A 23 -0.304 -7.873 1.667 1.00 0.00 C ATOM 270 O THR A 23 -1.049 -7.661 2.626 1.00 0.00 O ATOM 271 CB THR A 23 -1.300 -10.221 1.045 1.00 0.00 C ATOM 272 OG1 THR A 23 -1.566 -11.071 -0.063 1.00 0.00 O ATOM 273 CG2 THR A 23 -2.649 -10.139 1.767 1.00 0.00 C ATOM 0 H THR A 23 0.352 -8.276 -1.134 1.00 0.00 H new ATOM 0 HA THR A 23 -1.551 -8.353 0.075 1.00 0.00 H new ATOM 0 HB THR A 23 -0.537 -10.581 1.735 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.932 -11.922 0.258 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.962 -11.139 2.067 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.551 -9.509 2.651 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.395 -9.711 1.097 1.00 0.00 H new ATOM 281 N THR A 24 0.844 -7.197 1.522 1.00 0.00 N ATOM 282 CA THR A 24 1.348 -6.096 2.360 1.00 0.00 C ATOM 283 C THR A 24 1.155 -4.704 1.710 1.00 0.00 C ATOM 284 O THR A 24 1.882 -4.281 0.813 1.00 0.00 O ATOM 285 CB THR A 24 2.822 -6.332 2.766 1.00 0.00 C ATOM 286 OG1 THR A 24 3.732 -6.171 1.706 1.00 0.00 O ATOM 287 CG2 THR A 24 3.035 -7.731 3.356 1.00 0.00 C ATOM 0 H THR A 24 1.490 -7.419 0.765 1.00 0.00 H new ATOM 0 HA THR A 24 0.742 -6.094 3.266 1.00 0.00 H new ATOM 0 HB THR A 24 3.020 -5.566 3.516 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.326 -6.494 0.874 1.00 0.00 H new ATOM 0 HG21 THR A 24 4.083 -7.856 3.628 1.00 0.00 H new ATOM 0 HG22 THR A 24 2.413 -7.850 4.243 1.00 0.00 H new ATOM 0 HG23 THR A 24 2.760 -8.483 2.617 1.00 0.00 H new ATOM 295 N CYS A 25 0.181 -3.925 2.201 1.00 0.00 N ATOM 296 CA CYS A 25 0.095 -2.479 1.938 1.00 0.00 C ATOM 297 C CYS A 25 1.205 -1.745 2.733 1.00 0.00 C ATOM 298 O CYS A 25 0.980 -1.178 3.800 1.00 0.00 O ATOM 299 CB CYS A 25 -1.335 -2.017 2.246 1.00 0.00 C ATOM 300 SG CYS A 25 -1.689 -0.261 2.008 1.00 0.00 S ATOM 0 H CYS A 25 -0.571 -4.279 2.793 1.00 0.00 H new ATOM 0 HA CYS A 25 0.280 -2.236 0.892 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.020 -2.590 1.621 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.559 -2.272 3.282 1.00 0.00 H new ATOM 305 N GLN A 26 2.434 -1.868 2.230 1.00 0.00 N ATOM 306 CA GLN A 26 3.711 -1.629 2.912 1.00 0.00 C ATOM 307 C GLN A 26 3.932 -0.166 3.367 1.00 0.00 C ATOM 308 O GLN A 26 3.155 0.705 2.997 1.00 0.00 O ATOM 309 CB GLN A 26 4.811 -2.137 1.946 1.00 0.00 C ATOM 310 CG GLN A 26 6.205 -2.311 2.571 1.00 0.00 C ATOM 311 CD GLN A 26 6.141 -3.034 3.907 1.00 0.00 C ATOM 312 OE1 GLN A 26 6.123 -2.411 4.958 1.00 0.00 O ATOM 313 NE2 GLN A 26 6.021 -4.346 3.902 1.00 0.00 N ATOM 0 H GLN A 26 2.576 -2.159 1.263 1.00 0.00 H new ATOM 0 HA GLN A 26 3.732 -2.170 3.858 1.00 0.00 H new ATOM 0 HB2 GLN A 26 4.494 -3.094 1.532 1.00 0.00 H new ATOM 0 HB3 GLN A 26 4.889 -1.440 1.112 1.00 0.00 H new ATOM 0 HG2 GLN A 26 6.843 -2.870 1.886 1.00 0.00 H new ATOM 0 HG3 GLN A 26 6.666 -1.333 2.709 1.00 0.00 H new ATOM 0 HE21 GLN A 26 6.037 -4.856 3.019 1.00 0.00 H new ATOM 0 HE22 GLN A 26 5.912 -4.851 4.781 1.00 0.00 H new ATOM 322 N VAL A 27 4.992 0.134 4.133 1.00 0.00 N ATOM 323 CA VAL A 27 5.398 1.495 4.552 1.00 0.00 C ATOM 324 C VAL A 27 6.909 1.772 4.318 1.00 0.00 C ATOM 325 O VAL A 27 7.751 1.418 5.135 1.00 0.00 O ATOM 326 CB VAL A 27 4.920 1.758 6.001 1.00 0.00 C ATOM 327 CG1 VAL A 27 5.351 0.695 7.027 1.00 0.00 C ATOM 328 CG2 VAL A 27 5.339 3.153 6.503 1.00 0.00 C ATOM 0 H VAL A 27 5.616 -0.587 4.494 1.00 0.00 H new ATOM 0 HA VAL A 27 4.901 2.223 3.911 1.00 0.00 H new ATOM 0 HB VAL A 27 3.834 1.701 5.930 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.970 0.965 8.012 1.00 0.00 H new ATOM 0 HG12 VAL A 27 4.949 -0.276 6.736 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.439 0.642 7.061 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.983 3.295 7.523 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.426 3.236 6.483 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.905 3.917 5.858 1.00 0.00 H new ATOM 338 N LEU A 28 7.266 2.433 3.208 1.00 0.00 N ATOM 339 CA LEU A 28 8.651 2.878 2.922 1.00 0.00 C ATOM 340 C LEU A 28 9.076 4.062 3.821 1.00 0.00 C ATOM 341 O LEU A 28 10.177 4.112 4.365 1.00 0.00 O ATOM 342 CB LEU A 28 8.763 3.280 1.436 1.00 0.00 C ATOM 343 CG LEU A 28 9.045 2.096 0.494 1.00 0.00 C ATOM 344 CD1 LEU A 28 8.049 0.940 0.664 1.00 0.00 C ATOM 345 CD2 LEU A 28 9.032 2.601 -0.956 1.00 0.00 C ATOM 0 H LEU A 28 6.602 2.679 2.474 1.00 0.00 H new ATOM 0 HA LEU A 28 9.323 2.047 3.138 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.836 3.764 1.129 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.559 4.017 1.327 1.00 0.00 H new ATOM 0 HG LEU A 28 10.025 1.694 0.752 1.00 0.00 H new ATOM 0 HD11 LEU A 28 8.302 0.137 -0.028 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.097 0.566 1.687 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.040 1.295 0.454 1.00 0.00 H new ATOM 0 HD21 LEU A 28 9.231 1.770 -1.633 1.00 0.00 H new ATOM 0 HD22 LEU A 28 8.056 3.029 -1.184 1.00 0.00 H new ATOM 0 HD23 LEU A 28 9.800 3.364 -1.083 1.00 0.00 H new ATOM 357 N ASN A 29 8.177 5.036 3.949 1.00 0.00 N ATOM 358 CA ASN A 29 8.226 6.154 4.894 1.00 0.00 C ATOM 359 C ASN A 29 6.786 6.506 5.345 1.00 0.00 C ATOM 360 O ASN A 29 5.833 6.197 4.623 1.00 0.00 O ATOM 361 CB ASN A 29 8.983 7.336 4.251 1.00 0.00 C ATOM 362 CG ASN A 29 8.393 7.760 2.912 1.00 0.00 C ATOM 363 OD1 ASN A 29 7.326 8.345 2.847 1.00 0.00 O ATOM 364 ND2 ASN A 29 9.061 7.473 1.810 1.00 0.00 N ATOM 0 H ASN A 29 7.344 5.069 3.361 1.00 0.00 H new ATOM 0 HA ASN A 29 8.778 5.886 5.795 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.968 8.185 4.934 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.028 7.058 4.110 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.684 7.741 0.901 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.954 6.983 1.868 1.00 0.00 H new ATOM 371 N PRO A 30 6.579 7.129 6.520 1.00 0.00 N ATOM 372 CA PRO A 30 5.251 7.596 6.919 1.00 0.00 C ATOM 373 C PRO A 30 4.640 8.503 5.825 1.00 0.00 C ATOM 374 O PRO A 30 5.275 9.457 5.388 1.00 0.00 O ATOM 375 CB PRO A 30 5.447 8.289 8.277 1.00 0.00 C ATOM 376 CG PRO A 30 6.930 8.665 8.286 1.00 0.00 C ATOM 377 CD PRO A 30 7.580 7.524 7.501 1.00 0.00 C ATOM 0 HA PRO A 30 4.529 6.786 7.028 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.811 9.169 8.372 1.00 0.00 H new ATOM 0 HB3 PRO A 30 5.198 7.625 9.104 1.00 0.00 H new ATOM 0 HG2 PRO A 30 7.104 9.631 7.812 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.323 8.732 9.300 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.500 7.851 7.017 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.842 6.693 8.156 1.00 0.00 H new ATOM 385 N TYR A 31 3.453 8.124 5.337 1.00 0.00 N ATOM 386 CA TYR A 31 2.741 8.613 4.140 1.00 0.00 C ATOM 387 C TYR A 31 3.000 7.820 2.827 1.00 0.00 C ATOM 388 O TYR A 31 2.034 7.391 2.186 1.00 0.00 O ATOM 389 CB TYR A 31 2.717 10.153 4.020 1.00 0.00 C ATOM 390 CG TYR A 31 1.956 10.805 5.170 1.00 0.00 C ATOM 391 CD1 TYR A 31 0.543 10.713 5.190 1.00 0.00 C ATOM 392 CD2 TYR A 31 2.641 11.190 6.347 1.00 0.00 C ATOM 393 CE1 TYR A 31 -0.167 10.917 6.392 1.00 0.00 C ATOM 394 CE2 TYR A 31 1.927 11.392 7.548 1.00 0.00 C ATOM 395 CZ TYR A 31 0.533 11.216 7.575 1.00 0.00 C ATOM 396 OH TYR A 31 -0.142 11.310 8.749 1.00 0.00 O ATOM 0 H TYR A 31 2.913 7.400 5.811 1.00 0.00 H new ATOM 0 HA TYR A 31 1.698 8.356 4.323 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.739 10.531 4.002 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.256 10.436 3.074 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.006 10.486 4.281 1.00 0.00 H new ATOM 0 HD2 TYR A 31 3.712 11.330 6.326 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.244 10.844 6.404 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.452 11.682 8.446 1.00 0.00 H new ATOM 0 HH TYR A 31 0.486 11.521 9.471 1.00 0.00 H new ATOM 406 N TYR A 32 4.250 7.517 2.444 1.00 0.00 N ATOM 407 CA TYR A 32 4.516 6.574 1.336 1.00 0.00 C ATOM 408 C TYR A 32 4.249 5.100 1.733 1.00 0.00 C ATOM 409 O TYR A 32 5.161 4.373 2.145 1.00 0.00 O ATOM 410 CB TYR A 32 5.923 6.760 0.728 1.00 0.00 C ATOM 411 CG TYR A 32 6.082 6.250 -0.705 1.00 0.00 C ATOM 412 CD1 TYR A 32 5.850 4.891 -1.031 1.00 0.00 C ATOM 413 CD2 TYR A 32 6.424 7.154 -1.738 1.00 0.00 C ATOM 414 CE1 TYR A 32 5.851 4.469 -2.378 1.00 0.00 C ATOM 415 CE2 TYR A 32 6.475 6.717 -3.079 1.00 0.00 C ATOM 416 CZ TYR A 32 6.155 5.386 -3.400 1.00 0.00 C ATOM 417 OH TYR A 32 6.139 4.983 -4.698 1.00 0.00 O ATOM 0 H TYR A 32 5.088 7.905 2.878 1.00 0.00 H new ATOM 0 HA TYR A 32 3.800 6.821 0.553 1.00 0.00 H new ATOM 0 HB2 TYR A 32 6.174 7.820 0.750 1.00 0.00 H new ATOM 0 HB3 TYR A 32 6.647 6.248 1.362 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.671 4.173 -0.244 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.647 8.183 -1.499 1.00 0.00 H new ATOM 0 HE1 TYR A 32 5.619 3.443 -2.623 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.760 7.406 -3.860 1.00 0.00 H new ATOM 0 HH TYR A 32 6.371 5.738 -5.278 1.00 0.00 H new ATOM 427 N SER A 33 3.011 4.625 1.518 1.00 0.00 N ATOM 428 CA SER A 33 2.711 3.185 1.425 1.00 0.00 C ATOM 429 C SER A 33 2.870 2.589 0.007 1.00 0.00 C ATOM 430 O SER A 33 2.718 3.294 -0.992 1.00 0.00 O ATOM 431 CB SER A 33 1.330 2.855 2.021 1.00 0.00 C ATOM 432 OG SER A 33 0.954 1.525 1.726 1.00 0.00 O ATOM 0 H SER A 33 2.193 5.224 1.404 1.00 0.00 H new ATOM 0 HA SER A 33 3.475 2.697 2.029 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.353 2.999 3.101 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.585 3.544 1.623 1.00 0.00 H new ATOM 0 HG SER A 33 1.605 0.906 2.118 1.00 0.00 H new ATOM 438 N GLN A 34 3.177 1.291 -0.091 1.00 0.00 N ATOM 439 CA GLN A 34 3.399 0.558 -1.349 1.00 0.00 C ATOM 440 C GLN A 34 2.623 -0.788 -1.418 1.00 0.00 C ATOM 441 O GLN A 34 2.571 -1.537 -0.450 1.00 0.00 O ATOM 442 CB GLN A 34 4.913 0.366 -1.533 1.00 0.00 C ATOM 443 CG GLN A 34 5.318 0.050 -2.985 1.00 0.00 C ATOM 444 CD GLN A 34 6.832 -0.070 -3.146 1.00 0.00 C ATOM 445 OE1 GLN A 34 7.418 -1.132 -3.062 1.00 0.00 O ATOM 446 NE2 GLN A 34 7.525 1.026 -3.380 1.00 0.00 N ATOM 0 H GLN A 34 3.282 0.697 0.732 1.00 0.00 H new ATOM 0 HA GLN A 34 2.998 1.147 -2.174 1.00 0.00 H new ATOM 0 HB2 GLN A 34 5.428 1.270 -1.209 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.250 -0.443 -0.885 1.00 0.00 H new ATOM 0 HG2 GLN A 34 4.846 -0.881 -3.298 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.945 0.834 -3.644 1.00 0.00 H new ATOM 0 HE21 GLN A 34 7.048 1.925 -3.453 1.00 0.00 H new ATOM 0 HE22 GLN A 34 8.538 0.976 -3.488 1.00 0.00 H new ATOM 455 N CYS A 35 1.999 -1.093 -2.557 1.00 0.00 N ATOM 456 CA CYS A 35 1.178 -2.294 -2.793 1.00 0.00 C ATOM 457 C CYS A 35 2.004 -3.581 -3.082 1.00 0.00 C ATOM 458 O CYS A 35 2.208 -3.929 -4.244 1.00 0.00 O ATOM 459 CB CYS A 35 0.208 -1.941 -3.941 1.00 0.00 C ATOM 460 SG CYS A 35 -0.804 -3.296 -4.567 1.00 0.00 S ATOM 0 H CYS A 35 2.050 -0.489 -3.377 1.00 0.00 H new ATOM 0 HA CYS A 35 0.635 -2.550 -1.883 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.455 -1.147 -3.598 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.789 -1.535 -4.769 1.00 0.00 H new ATOM 465 N LEU A 36 2.448 -4.290 -2.039 1.00 0.00 N ATOM 466 CA LEU A 36 3.133 -5.594 -2.115 1.00 0.00 C ATOM 467 C LEU A 36 2.241 -6.722 -1.519 1.00 0.00 C ATOM 468 O LEU A 36 2.632 -7.331 -0.506 1.00 0.00 O ATOM 469 CB LEU A 36 4.516 -5.467 -1.418 1.00 0.00 C ATOM 470 CG LEU A 36 5.689 -4.970 -2.288 1.00 0.00 C ATOM 471 CD1 LEU A 36 5.344 -3.722 -3.104 1.00 0.00 C ATOM 472 CD2 LEU A 36 6.879 -4.684 -1.357 1.00 0.00 C ATOM 473 OXT LEU A 36 1.134 -6.978 -2.074 1.00 0.00 O ATOM 0 H LEU A 36 2.338 -3.962 -1.079 1.00 0.00 H new ATOM 0 HA LEU A 36 3.306 -5.878 -3.153 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.409 -4.788 -0.572 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.783 -6.443 -1.012 1.00 0.00 H new ATOM 0 HG LEU A 36 5.931 -5.746 -3.015 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.210 -3.422 -3.694 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.509 -3.942 -3.770 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.067 -2.912 -2.430 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.725 -4.330 -1.946 1.00 0.00 H new ATOM 0 HD22 LEU A 36 6.598 -3.921 -0.631 1.00 0.00 H new ATOM 0 HD23 LEU A 36 7.159 -5.598 -0.833 1.00 0.00 H new TER 485 LEU A 36