USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 206 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 16 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 CYS N :NH3+ 149:sc= 0.244 (180deg=0.0533) USER MOD Single : A 3 ASN : amide:sc= -0.334 X(o=-0.33,f=-0.79) USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0034 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= -0.0379 K(o=-0.038,f=-1.7!) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.944 -2.171 -1.250 1.00 0.00 N ATOM 2 CA CYS A 1 5.959 -3.107 -1.828 1.00 0.00 C ATOM 3 C CYS A 1 5.700 -3.306 -3.293 1.00 0.00 C ATOM 4 O CYS A 1 4.667 -3.844 -3.686 1.00 0.00 O ATOM 5 CB CYS A 1 5.878 -4.481 -1.138 1.00 0.00 C ATOM 6 SG CYS A 1 6.119 -4.341 0.661 1.00 0.00 S ATOM 0 H1 CYS A 1 4.770 -2.419 -0.255 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.299 -1.195 -1.307 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.056 -2.248 -1.786 1.00 0.00 H new ATOM 0 HA CYS A 1 6.946 -2.670 -1.673 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.908 -4.935 -1.342 1.00 0.00 H new ATOM 0 HB3 CYS A 1 6.635 -5.145 -1.557 1.00 0.00 H new ATOM 13 N GLU A 2 6.655 -2.871 -4.138 1.00 0.00 N ATOM 14 CA GLU A 2 6.486 -3.022 -5.560 1.00 0.00 C ATOM 15 C GLU A 2 7.318 -4.186 -5.982 1.00 0.00 C ATOM 16 O GLU A 2 8.128 -4.703 -5.213 1.00 0.00 O ATOM 17 CB GLU A 2 6.944 -1.795 -6.365 1.00 0.00 C ATOM 18 CG GLU A 2 5.962 -0.629 -6.255 1.00 0.00 C ATOM 19 CD GLU A 2 6.604 0.604 -6.878 1.00 0.00 C ATOM 20 OE1 GLU A 2 7.849 0.589 -7.076 1.00 0.00 O ATOM 21 OE2 GLU A 2 5.858 1.576 -7.162 1.00 0.00 O ATOM 0 H GLU A 2 7.526 -2.425 -3.850 1.00 0.00 H new ATOM 0 HA GLU A 2 5.423 -3.156 -5.758 1.00 0.00 H new ATOM 0 HB2 GLU A 2 7.924 -1.476 -6.011 1.00 0.00 H new ATOM 0 HB3 GLU A 2 7.059 -2.073 -7.413 1.00 0.00 H new ATOM 0 HG2 GLU A 2 5.030 -0.870 -6.766 1.00 0.00 H new ATOM 0 HG3 GLU A 2 5.714 -0.440 -5.211 1.00 0.00 H new ATOM 28 N ASN A 3 7.127 -4.628 -7.237 1.00 0.00 N ATOM 29 CA ASN A 3 7.888 -5.746 -7.734 1.00 0.00 C ATOM 30 C ASN A 3 9.245 -5.210 -8.123 1.00 0.00 C ATOM 31 O ASN A 3 9.412 -4.012 -8.345 1.00 0.00 O ATOM 32 CB ASN A 3 7.254 -6.425 -8.975 1.00 0.00 C ATOM 33 CG ASN A 3 6.438 -5.445 -9.818 1.00 0.00 C ATOM 34 OD1 ASN A 3 6.896 -4.356 -10.142 1.00 0.00 O ATOM 35 ND2 ASN A 3 5.188 -5.849 -10.179 1.00 0.00 N ATOM 0 H ASN A 3 6.463 -4.227 -7.900 1.00 0.00 H new ATOM 0 HA ASN A 3 7.930 -6.505 -6.953 1.00 0.00 H new ATOM 0 HB2 ASN A 3 8.041 -6.862 -9.590 1.00 0.00 H new ATOM 0 HB3 ASN A 3 6.612 -7.244 -8.650 1.00 0.00 H new ATOM 0 HD21 ASN A 3 4.596 -5.236 -10.740 1.00 0.00 H new ATOM 0 HD22 ASN A 3 4.844 -6.764 -9.888 1.00 0.00 H new ATOM 42 N THR A 4 10.253 -6.110 -8.212 1.00 0.00 N ATOM 43 CA THR A 4 11.589 -5.669 -8.567 1.00 0.00 C ATOM 44 C THR A 4 11.812 -5.987 -10.025 1.00 0.00 C ATOM 45 O THR A 4 12.864 -5.677 -10.582 1.00 0.00 O ATOM 46 CB THR A 4 12.676 -6.355 -7.769 1.00 0.00 C ATOM 47 OG1 THR A 4 12.587 -7.771 -7.932 1.00 0.00 O ATOM 48 CG2 THR A 4 12.512 -5.981 -6.291 1.00 0.00 C ATOM 0 H THR A 4 10.156 -7.112 -8.046 1.00 0.00 H new ATOM 0 HA THR A 4 11.649 -4.602 -8.353 1.00 0.00 H new ATOM 0 HB THR A 4 13.654 -6.031 -8.124 1.00 0.00 H new ATOM 0 HG1 THR A 4 13.296 -8.205 -7.413 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.290 -6.469 -5.704 1.00 0.00 H new ATOM 0 HG22 THR A 4 12.596 -4.900 -6.178 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.533 -6.307 -5.940 1.00 0.00 H new ATOM 56 N ILE A 5 10.812 -6.619 -10.676 1.00 0.00 N ATOM 57 CA ILE A 5 10.963 -6.955 -12.074 1.00 0.00 C ATOM 58 C ILE A 5 9.690 -6.574 -12.768 1.00 0.00 C ATOM 59 O ILE A 5 8.662 -6.348 -12.131 1.00 0.00 O ATOM 60 CB ILE A 5 11.211 -8.420 -12.318 1.00 0.00 C ATOM 61 CG1 ILE A 5 10.139 -9.272 -11.617 1.00 0.00 C ATOM 62 CG2 ILE A 5 12.628 -8.745 -11.827 1.00 0.00 C ATOM 63 CD1 ILE A 5 10.206 -10.743 -12.021 1.00 0.00 C ATOM 0 H ILE A 5 9.924 -6.893 -10.256 1.00 0.00 H new ATOM 0 HA ILE A 5 11.833 -6.418 -12.451 1.00 0.00 H new ATOM 0 HB ILE A 5 11.141 -8.655 -13.380 1.00 0.00 H new ATOM 0 HG12 ILE A 5 10.262 -9.189 -10.537 1.00 0.00 H new ATOM 0 HG13 ILE A 5 9.152 -8.877 -11.856 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.836 -9.802 -11.991 1.00 0.00 H new ATOM 0 HG22 ILE A 5 13.351 -8.143 -12.377 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.705 -8.521 -10.763 1.00 0.00 H new ATOM 0 HD11 ILE A 5 9.428 -11.300 -11.498 1.00 0.00 H new ATOM 0 HD12 ILE A 5 10.055 -10.832 -13.097 1.00 0.00 H new ATOM 0 HD13 ILE A 5 11.183 -11.149 -11.757 1.00 0.00 H new ATOM 75 N SER A 6 9.743 -6.497 -14.118 1.00 0.00 N ATOM 76 CA SER A 6 8.569 -6.135 -14.877 1.00 0.00 C ATOM 77 C SER A 6 8.111 -7.373 -15.597 1.00 0.00 C ATOM 78 O SER A 6 8.787 -8.401 -15.580 1.00 0.00 O ATOM 79 CB SER A 6 8.837 -5.046 -15.927 1.00 0.00 C ATOM 80 OG SER A 6 9.110 -3.808 -15.285 1.00 0.00 O ATOM 0 H SER A 6 10.577 -6.680 -14.676 1.00 0.00 H new ATOM 0 HA SER A 6 7.827 -5.738 -14.185 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.681 -5.334 -16.554 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.973 -4.942 -16.583 1.00 0.00 H new ATOM 0 HG SER A 6 9.281 -3.120 -15.961 1.00 0.00 H new ATOM 86 N GLY A 7 6.929 -7.288 -16.260 1.00 0.00 N ATOM 87 CA GLY A 7 6.415 -8.437 -16.977 1.00 0.00 C ATOM 88 C GLY A 7 5.902 -9.395 -15.954 1.00 0.00 C ATOM 89 O GLY A 7 6.033 -10.608 -16.098 1.00 0.00 O ATOM 0 H GLY A 7 6.344 -6.453 -16.302 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.620 -8.141 -17.661 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.198 -8.898 -17.579 1.00 0.00 H new ATOM 93 N CYS A 8 5.296 -8.855 -14.879 1.00 0.00 N ATOM 94 CA CYS A 8 4.779 -9.702 -13.835 1.00 0.00 C ATOM 95 C CYS A 8 3.436 -10.198 -14.276 1.00 0.00 C ATOM 96 O CYS A 8 2.713 -9.521 -15.001 1.00 0.00 O ATOM 97 CB CYS A 8 4.594 -8.973 -12.496 1.00 0.00 C ATOM 98 SG CYS A 8 6.187 -8.643 -11.705 1.00 0.00 S ATOM 0 H CYS A 8 5.163 -7.855 -14.729 1.00 0.00 H new ATOM 0 HA CYS A 8 5.500 -10.504 -13.674 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.065 -8.034 -12.660 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.974 -9.576 -11.833 1.00 0.00 H new ATOM 103 N SER A 9 3.081 -11.418 -13.829 1.00 0.00 N ATOM 104 CA SER A 9 1.808 -11.988 -14.191 1.00 0.00 C ATOM 105 C SER A 9 1.256 -12.623 -12.948 1.00 0.00 C ATOM 106 O SER A 9 1.993 -12.931 -12.018 1.00 0.00 O ATOM 107 CB SER A 9 1.905 -13.071 -15.282 1.00 0.00 C ATOM 108 OG SER A 9 2.419 -12.511 -16.482 1.00 0.00 O ATOM 0 H SER A 9 3.660 -12.005 -13.228 1.00 0.00 H new ATOM 0 HA SER A 9 1.179 -11.194 -14.594 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.551 -13.882 -14.944 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.921 -13.503 -15.465 1.00 0.00 H new ATOM 0 HG SER A 9 2.478 -13.208 -17.169 1.00 0.00 H new ATOM 114 N ARG A 10 -0.074 -12.838 -12.915 1.00 0.00 N ATOM 115 CA ARG A 10 -0.685 -13.446 -11.746 1.00 0.00 C ATOM 116 C ARG A 10 -0.251 -14.893 -11.706 1.00 0.00 C ATOM 117 O ARG A 10 -0.340 -15.551 -10.670 1.00 0.00 O ATOM 118 CB ARG A 10 -2.225 -13.409 -11.773 1.00 0.00 C ATOM 119 CG ARG A 10 -2.821 -14.339 -12.836 1.00 0.00 C ATOM 120 CD ARG A 10 -4.304 -14.056 -13.097 1.00 0.00 C ATOM 121 NE ARG A 10 -4.416 -12.736 -13.781 1.00 0.00 N ATOM 122 CZ ARG A 10 -5.637 -12.138 -13.918 1.00 0.00 C ATOM 123 NH1 ARG A 10 -6.756 -12.748 -13.430 1.00 0.00 N ATOM 124 NH2 ARG A 10 -5.737 -10.930 -14.544 1.00 0.00 N ATOM 0 H ARG A 10 -0.720 -12.603 -13.669 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.364 -12.880 -10.871 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.608 -13.692 -10.793 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.556 -12.388 -11.962 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.264 -14.227 -13.766 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.703 -15.374 -12.516 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.737 -14.842 -13.716 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.859 -14.046 -12.159 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.581 -12.279 -14.147 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.682 -13.651 -12.962 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.667 -12.301 -13.533 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.901 -10.474 -14.909 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.648 -10.483 -14.647 1.00 0.00 H new ATOM 138 N ALA A 11 0.237 -15.411 -12.852 1.00 0.00 N ATOM 139 CA ALA A 11 0.669 -16.791 -12.902 1.00 0.00 C ATOM 140 C ALA A 11 2.048 -16.860 -12.290 1.00 0.00 C ATOM 141 O ALA A 11 2.568 -17.941 -12.026 1.00 0.00 O ATOM 142 CB ALA A 11 0.757 -17.351 -14.331 1.00 0.00 C ATOM 0 H ALA A 11 0.334 -14.896 -13.727 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.068 -17.388 -12.365 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.087 -18.389 -14.295 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.224 -17.298 -14.804 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.471 -16.764 -14.909 1.00 0.00 H new ATOM 148 N ASP A 12 2.667 -15.683 -12.049 1.00 0.00 N ATOM 149 CA ASP A 12 3.991 -15.666 -11.467 1.00 0.00 C ATOM 150 C ASP A 12 3.821 -15.829 -9.972 1.00 0.00 C ATOM 151 O ASP A 12 4.784 -16.061 -9.249 1.00 0.00 O ATOM 152 CB ASP A 12 4.754 -14.345 -11.723 1.00 0.00 C ATOM 153 CG ASP A 12 6.024 -14.563 -12.538 1.00 0.00 C ATOM 154 OD1 ASP A 12 6.399 -15.744 -12.744 1.00 0.00 O ATOM 155 OD2 ASP A 12 6.631 -13.547 -12.965 1.00 0.00 O ATOM 0 H ASP A 12 2.269 -14.765 -12.248 1.00 0.00 H new ATOM 0 HA ASP A 12 4.573 -16.466 -11.924 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.102 -13.647 -12.248 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.011 -13.885 -10.769 1.00 0.00 H new ATOM 160 N CYS A 13 2.564 -15.707 -9.490 1.00 0.00 N ATOM 161 CA CYS A 13 2.304 -15.851 -8.067 1.00 0.00 C ATOM 162 C CYS A 13 2.239 -17.325 -7.778 1.00 0.00 C ATOM 163 O CYS A 13 2.295 -17.747 -6.627 1.00 0.00 O ATOM 164 CB CYS A 13 0.960 -15.220 -7.630 1.00 0.00 C ATOM 165 SG CYS A 13 0.867 -14.985 -5.813 1.00 0.00 S ATOM 0 H CYS A 13 1.741 -15.514 -10.061 1.00 0.00 H new ATOM 0 HA CYS A 13 3.097 -15.339 -7.522 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.833 -14.258 -8.127 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.138 -15.857 -7.955 1.00 0.00 H new ATOM 170 N LEU A 14 2.117 -18.138 -8.843 1.00 0.00 N ATOM 171 CA LEU A 14 2.038 -19.565 -8.662 1.00 0.00 C ATOM 172 C LEU A 14 3.451 -20.097 -8.620 1.00 0.00 C ATOM 173 O LEU A 14 3.673 -21.280 -8.365 1.00 0.00 O ATOM 174 CB LEU A 14 1.290 -20.271 -9.801 1.00 0.00 C ATOM 175 CG LEU A 14 -0.194 -19.880 -9.852 1.00 0.00 C ATOM 176 CD1 LEU A 14 -0.808 -20.190 -11.221 1.00 0.00 C ATOM 177 CD2 LEU A 14 -0.989 -20.551 -8.720 1.00 0.00 C ATOM 0 H LEU A 14 2.073 -17.822 -9.812 1.00 0.00 H new ATOM 0 HA LEU A 14 1.487 -19.760 -7.742 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.762 -20.023 -10.752 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.375 -21.350 -9.675 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.253 -18.802 -9.702 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.859 -19.901 -11.222 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.277 -19.632 -11.993 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.725 -21.258 -11.424 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.036 -20.254 -8.785 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.913 -21.634 -8.815 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.583 -20.242 -7.757 1.00 0.00 H new ATOM 189 N LEU A 15 4.441 -19.212 -8.875 1.00 0.00 N ATOM 190 CA LEU A 15 5.819 -19.641 -8.850 1.00 0.00 C ATOM 191 C LEU A 15 6.429 -19.065 -7.603 1.00 0.00 C ATOM 192 O LEU A 15 6.181 -17.916 -7.252 1.00 0.00 O ATOM 193 CB LEU A 15 6.636 -19.148 -10.057 1.00 0.00 C ATOM 194 CG LEU A 15 6.073 -19.651 -11.395 1.00 0.00 C ATOM 195 CD1 LEU A 15 6.886 -19.113 -12.584 1.00 0.00 C ATOM 196 CD2 LEU A 15 5.990 -21.188 -11.426 1.00 0.00 C ATOM 0 H LEU A 15 4.298 -18.226 -9.093 1.00 0.00 H new ATOM 0 HA LEU A 15 5.838 -20.730 -8.880 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.652 -18.058 -10.060 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.669 -19.481 -9.953 1.00 0.00 H new ATOM 0 HG LEU A 15 5.058 -19.264 -11.488 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.461 -19.488 -13.515 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.854 -18.023 -12.583 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.920 -19.446 -12.498 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.588 -21.511 -12.386 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.986 -21.609 -11.290 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.337 -21.533 -10.624 1.00 0.00 H new ATOM 208 N THR A 16 7.258 -19.872 -6.907 1.00 0.00 N ATOM 209 CA THR A 16 7.875 -19.402 -5.693 1.00 0.00 C ATOM 210 C THR A 16 9.269 -18.946 -6.033 1.00 0.00 C ATOM 211 O THR A 16 9.984 -18.421 -5.183 1.00 0.00 O ATOM 212 CB THR A 16 7.983 -20.469 -4.634 1.00 0.00 C ATOM 213 OG1 THR A 16 8.761 -21.565 -5.119 1.00 0.00 O ATOM 214 CG2 THR A 16 6.572 -20.944 -4.271 1.00 0.00 C ATOM 0 H THR A 16 7.499 -20.827 -7.174 1.00 0.00 H new ATOM 0 HA THR A 16 7.252 -18.602 -5.293 1.00 0.00 H new ATOM 0 HB THR A 16 8.475 -20.064 -3.750 1.00 0.00 H new ATOM 0 HG1 THR A 16 8.827 -22.252 -4.424 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.634 -21.717 -3.505 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.991 -20.103 -3.892 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.085 -21.350 -5.158 1.00 0.00 H new ATOM 222 N HIS A 17 9.680 -19.137 -7.300 1.00 0.00 N ATOM 223 CA HIS A 17 11.010 -18.732 -7.698 1.00 0.00 C ATOM 224 C HIS A 17 10.881 -17.455 -8.485 1.00 0.00 C ATOM 225 O HIS A 17 11.864 -16.937 -9.007 1.00 0.00 O ATOM 226 CB HIS A 17 11.719 -19.768 -8.585 1.00 0.00 C ATOM 227 CG HIS A 17 11.994 -21.066 -7.880 1.00 0.00 C ATOM 228 ND1 HIS A 17 13.277 -21.352 -7.420 1.00 0.00 N ATOM 229 CD2 HIS A 17 11.147 -22.094 -7.585 1.00 0.00 C ATOM 230 CE1 HIS A 17 13.163 -22.545 -6.860 1.00 0.00 C ATOM 231 NE2 HIS A 17 11.906 -23.031 -6.934 1.00 0.00 N ATOM 0 H HIS A 17 9.116 -19.559 -8.037 1.00 0.00 H new ATOM 0 HA HIS A 17 11.607 -18.616 -6.793 1.00 0.00 H new ATOM 0 HB2 HIS A 17 11.106 -19.963 -9.465 1.00 0.00 H new ATOM 0 HB3 HIS A 17 12.661 -19.349 -8.940 1.00 0.00 H new ATOM 0 HD2 HIS A 17 10.094 -22.157 -7.817 1.00 0.00 H new ATOM 0 HE1 HIS A 17 13.984 -23.071 -6.396 1.00 0.00 H new ATOM 0 HE2 HIS A 17 11.582 -23.928 -6.573 1.00 0.00 H new ATOM 239 N ARG A 18 9.643 -16.920 -8.584 1.00 0.00 N ATOM 240 CA ARG A 18 9.446 -15.699 -9.329 1.00 0.00 C ATOM 241 C ARG A 18 8.619 -14.764 -8.475 1.00 0.00 C ATOM 242 O ARG A 18 8.467 -13.586 -8.796 1.00 0.00 O ATOM 243 CB ARG A 18 8.698 -15.913 -10.649 1.00 0.00 C ATOM 244 CG ARG A 18 9.584 -16.535 -11.732 1.00 0.00 C ATOM 245 CD ARG A 18 10.474 -15.500 -12.433 1.00 0.00 C ATOM 246 NE ARG A 18 9.608 -14.637 -13.288 1.00 0.00 N ATOM 247 CZ ARG A 18 10.164 -13.637 -14.036 1.00 0.00 C ATOM 248 NH1 ARG A 18 11.512 -13.428 -14.004 1.00 0.00 N ATOM 249 NH2 ARG A 18 9.369 -12.849 -14.816 1.00 0.00 N ATOM 0 H ARG A 18 8.801 -17.315 -8.164 1.00 0.00 H new ATOM 0 HA ARG A 18 10.430 -15.297 -9.569 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.837 -16.558 -10.474 1.00 0.00 H new ATOM 0 HB3 ARG A 18 8.313 -14.957 -11.004 1.00 0.00 H new ATOM 0 HG2 ARG A 18 10.212 -17.305 -11.284 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.954 -17.028 -12.472 1.00 0.00 H new ATOM 0 HD2 ARG A 18 11.004 -14.895 -11.697 1.00 0.00 H new ATOM 0 HD3 ARG A 18 11.230 -15.999 -13.040 1.00 0.00 H new ATOM 0 HE ARG A 18 8.600 -14.793 -13.314 1.00 0.00 H new ATOM 0 HH11 ARG A 18 12.106 -14.018 -13.422 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.926 -12.682 -14.563 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.362 -13.007 -14.840 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.782 -12.102 -15.375 1.00 0.00 H new ATOM 263 N LYS A 19 8.063 -15.283 -7.352 1.00 0.00 N ATOM 264 CA LYS A 19 7.256 -14.449 -6.492 1.00 0.00 C ATOM 265 C LYS A 19 8.178 -13.478 -5.798 1.00 0.00 C ATOM 266 O LYS A 19 7.752 -12.426 -5.333 1.00 0.00 O ATOM 267 CB LYS A 19 6.498 -15.240 -5.416 1.00 0.00 C ATOM 268 CG LYS A 19 7.433 -15.904 -4.406 1.00 0.00 C ATOM 269 CD LYS A 19 6.676 -16.740 -3.380 1.00 0.00 C ATOM 270 CE LYS A 19 7.602 -17.374 -2.342 1.00 0.00 C ATOM 271 NZ LYS A 19 6.818 -18.173 -1.373 1.00 0.00 N ATOM 0 H LYS A 19 8.167 -16.250 -7.045 1.00 0.00 H new ATOM 0 HA LYS A 19 6.511 -13.955 -7.115 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.818 -14.570 -4.890 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.886 -16.004 -5.896 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.144 -16.538 -4.935 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.012 -15.137 -3.891 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.944 -16.111 -2.873 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.121 -17.525 -3.894 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.335 -18.010 -2.839 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.158 -16.597 -1.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.460 -18.598 -0.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.135 -17.557 -0.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.307 -18.926 -1.877 1.00 0.00 H new ATOM 285 N GLN A 20 9.477 -13.829 -5.713 1.00 0.00 N ATOM 286 CA GLN A 20 10.423 -12.953 -5.060 1.00 0.00 C ATOM 287 C GLN A 20 10.567 -11.718 -5.919 1.00 0.00 C ATOM 288 O GLN A 20 10.637 -10.600 -5.410 1.00 0.00 O ATOM 289 CB GLN A 20 11.821 -13.580 -4.888 1.00 0.00 C ATOM 290 CG GLN A 20 11.831 -14.718 -3.855 1.00 0.00 C ATOM 291 CD GLN A 20 13.194 -15.392 -3.902 1.00 0.00 C ATOM 292 OE1 GLN A 20 13.853 -15.420 -4.936 1.00 0.00 O ATOM 293 NE2 GLN A 20 13.631 -15.954 -2.747 1.00 0.00 N ATOM 0 H GLN A 20 9.871 -14.694 -6.083 1.00 0.00 H new ATOM 0 HA GLN A 20 10.041 -12.738 -4.062 1.00 0.00 H new ATOM 0 HB2 GLN A 20 12.165 -13.963 -5.849 1.00 0.00 H new ATOM 0 HB3 GLN A 20 12.527 -12.808 -4.581 1.00 0.00 H new ATOM 0 HG2 GLN A 20 11.635 -14.327 -2.857 1.00 0.00 H new ATOM 0 HG3 GLN A 20 11.043 -15.438 -4.076 1.00 0.00 H new ATOM 0 HE21 GLN A 20 13.053 -15.910 -1.908 1.00 0.00 H new ATOM 0 HE22 GLN A 20 14.537 -16.421 -2.718 1.00 0.00 H new ATOM 302 N GLY A 21 10.615 -11.911 -7.258 1.00 0.00 N ATOM 303 CA GLY A 21 10.756 -10.778 -8.150 1.00 0.00 C ATOM 304 C GLY A 21 9.418 -10.102 -8.244 1.00 0.00 C ATOM 305 O GLY A 21 9.318 -8.879 -8.139 1.00 0.00 O ATOM 0 H GLY A 21 10.559 -12.820 -7.717 1.00 0.00 H new ATOM 0 HA2 GLY A 21 11.509 -10.086 -7.773 1.00 0.00 H new ATOM 0 HA3 GLY A 21 11.089 -11.106 -9.135 1.00 0.00 H new ATOM 309 N CYS A 22 8.349 -10.902 -8.447 1.00 0.00 N ATOM 310 CA CYS A 22 7.024 -10.329 -8.559 1.00 0.00 C ATOM 311 C CYS A 22 6.303 -10.634 -7.291 1.00 0.00 C ATOM 312 O CYS A 22 5.598 -11.632 -7.190 1.00 0.00 O ATOM 313 CB CYS A 22 6.206 -10.914 -9.717 1.00 0.00 C ATOM 314 SG CYS A 22 6.928 -10.478 -11.317 1.00 0.00 S ATOM 0 H CYS A 22 8.391 -11.918 -8.532 1.00 0.00 H new ATOM 0 HA CYS A 22 7.135 -9.261 -8.747 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.159 -11.999 -9.620 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.182 -10.544 -9.665 1.00 0.00 H new ATOM 319 N GLN A 23 6.463 -9.758 -6.286 1.00 0.00 N ATOM 320 CA GLN A 23 5.807 -9.978 -5.021 1.00 0.00 C ATOM 321 C GLN A 23 4.569 -9.113 -4.994 1.00 0.00 C ATOM 322 O GLN A 23 3.599 -9.423 -4.308 1.00 0.00 O ATOM 323 CB GLN A 23 6.688 -9.597 -3.814 1.00 0.00 C ATOM 324 CG GLN A 23 6.572 -8.113 -3.433 1.00 0.00 C ATOM 325 CD GLN A 23 7.785 -7.737 -2.600 1.00 0.00 C ATOM 326 OE1 GLN A 23 7.741 -7.759 -1.375 1.00 0.00 O ATOM 327 NE2 GLN A 23 8.901 -7.383 -3.284 1.00 0.00 N ATOM 0 H GLN A 23 7.032 -8.913 -6.337 1.00 0.00 H new ATOM 0 HA GLN A 23 5.581 -11.041 -4.937 1.00 0.00 H new ATOM 0 HB2 GLN A 23 6.407 -10.210 -2.958 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.728 -9.828 -4.043 1.00 0.00 H new ATOM 0 HG2 GLN A 23 6.520 -7.494 -4.329 1.00 0.00 H new ATOM 0 HG3 GLN A 23 5.655 -7.936 -2.870 1.00 0.00 H new ATOM 0 HE21 GLN A 23 8.894 -7.378 -4.304 1.00 0.00 H new ATOM 0 HE22 GLN A 23 9.747 -7.121 -2.779 1.00 0.00 H new ATOM 336 N LYS A 24 4.591 -8.002 -5.755 1.00 0.00 N ATOM 337 CA LYS A 24 3.449 -7.108 -5.782 1.00 0.00 C ATOM 338 C LYS A 24 2.339 -7.791 -6.544 1.00 0.00 C ATOM 339 O LYS A 24 1.168 -7.675 -6.192 1.00 0.00 O ATOM 340 CB LYS A 24 3.743 -5.767 -6.483 1.00 0.00 C ATOM 341 CG LYS A 24 2.536 -4.825 -6.478 1.00 0.00 C ATOM 342 CD LYS A 24 2.826 -3.498 -7.182 1.00 0.00 C ATOM 343 CE LYS A 24 1.618 -2.561 -7.184 1.00 0.00 C ATOM 344 NZ LYS A 24 1.950 -1.293 -7.874 1.00 0.00 N ATOM 0 H LYS A 24 5.375 -7.718 -6.342 1.00 0.00 H new ATOM 0 HA LYS A 24 3.182 -6.890 -4.748 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.583 -5.279 -5.988 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.046 -5.958 -7.512 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.694 -5.316 -6.967 1.00 0.00 H new ATOM 0 HG3 LYS A 24 2.237 -4.629 -5.448 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.664 -3.005 -6.690 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.131 -3.695 -8.210 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.776 -3.043 -7.681 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.308 -2.355 -6.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.120 -0.667 -7.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.739 -0.827 -7.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.224 -1.494 -8.857 1.00 0.00 H new ATOM 358 N THR A 25 2.701 -8.528 -7.612 1.00 0.00 N ATOM 359 CA THR A 25 1.686 -9.196 -8.411 1.00 0.00 C ATOM 360 C THR A 25 1.265 -10.443 -7.679 1.00 0.00 C ATOM 361 O THR A 25 0.174 -10.964 -7.898 1.00 0.00 O ATOM 362 CB THR A 25 2.178 -9.597 -9.795 1.00 0.00 C ATOM 363 OG1 THR A 25 1.107 -9.526 -10.733 1.00 0.00 O ATOM 364 CG2 THR A 25 2.735 -11.034 -9.738 1.00 0.00 C ATOM 0 H THR A 25 3.662 -8.667 -7.925 1.00 0.00 H new ATOM 0 HA THR A 25 0.863 -8.495 -8.551 1.00 0.00 H new ATOM 0 HB THR A 25 2.966 -8.914 -10.113 1.00 0.00 H new ATOM 0 HG1 THR A 25 1.432 -9.784 -11.621 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.089 -11.327 -10.727 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.562 -11.076 -9.029 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.948 -11.717 -9.418 1.00 0.00 H new ATOM 372 N CYS A 26 2.136 -10.945 -6.787 1.00 0.00 N ATOM 373 CA CYS A 26 1.806 -12.142 -6.053 1.00 0.00 C ATOM 374 C CYS A 26 0.887 -11.735 -4.922 1.00 0.00 C ATOM 375 O CYS A 26 -0.035 -12.462 -4.565 1.00 0.00 O ATOM 376 CB CYS A 26 3.041 -12.843 -5.451 1.00 0.00 C ATOM 377 SG CYS A 26 2.779 -14.646 -5.227 1.00 0.00 S ATOM 0 H CYS A 26 3.047 -10.541 -6.572 1.00 0.00 H new ATOM 0 HA CYS A 26 1.343 -12.848 -6.742 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.901 -12.681 -6.101 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.280 -12.390 -4.489 1.00 0.00 H new ATOM 382 N GLY A 27 1.136 -10.541 -4.336 1.00 0.00 N ATOM 383 CA GLY A 27 0.298 -10.077 -3.251 1.00 0.00 C ATOM 384 C GLY A 27 0.981 -10.445 -1.966 1.00 0.00 C ATOM 385 O GLY A 27 0.350 -10.514 -0.915 1.00 0.00 O ATOM 0 H GLY A 27 1.893 -9.910 -4.600 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.152 -8.999 -3.313 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.689 -10.536 -3.306 1.00 0.00 H new ATOM 389 N LEU A 28 2.309 -10.692 -2.033 1.00 0.00 N ATOM 390 CA LEU A 28 3.043 -11.052 -0.837 1.00 0.00 C ATOM 391 C LEU A 28 3.030 -9.856 0.071 1.00 0.00 C ATOM 392 O LEU A 28 2.909 -9.984 1.287 1.00 0.00 O ATOM 393 CB LEU A 28 4.514 -11.425 -1.107 1.00 0.00 C ATOM 394 CG LEU A 28 4.657 -12.763 -1.844 1.00 0.00 C ATOM 395 CD1 LEU A 28 6.104 -12.993 -2.305 1.00 0.00 C ATOM 396 CD2 LEU A 28 4.152 -13.933 -0.982 1.00 0.00 C ATOM 0 H LEU A 28 2.866 -10.646 -2.886 1.00 0.00 H new ATOM 0 HA LEU A 28 2.563 -11.930 -0.404 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.982 -10.637 -1.697 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.052 -11.476 -0.160 1.00 0.00 H new ATOM 0 HG LEU A 28 4.031 -12.717 -2.735 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.173 -13.949 -2.824 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.402 -12.191 -2.980 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.765 -13.002 -1.438 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.267 -14.867 -1.533 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.731 -13.982 -0.060 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.100 -13.780 -0.742 1.00 0.00 H new ATOM 408 N CYS A 29 3.162 -8.653 -0.519 1.00 0.00 N ATOM 409 CA CYS A 29 3.163 -7.453 0.278 1.00 0.00 C ATOM 410 C CYS A 29 2.482 -6.363 -0.552 1.00 0.00 C ATOM 411 O CYS A 29 1.544 -5.712 -0.020 1.00 0.00 O ATOM 412 CB CYS A 29 4.584 -6.962 0.642 1.00 0.00 C ATOM 413 SG CYS A 29 4.542 -5.332 1.453 1.00 0.00 S ATOM 414 OXT CYS A 29 2.894 -6.172 -1.728 1.00 0.00 O ATOM 0 H CYS A 29 3.266 -8.506 -1.523 1.00 0.00 H new ATOM 0 HA CYS A 29 2.648 -7.667 1.215 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.062 -7.686 1.303 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.192 -6.904 -0.261 1.00 0.00 H new TER 419 CYS A 29