USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 200 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 Single : A 3 ASN : amide:sc= -0.33 X(o=-0.33,f=-0.6) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0.0206 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.0156 X(o=-0.016,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.125) USER MOD Single : A 20 GLN : amide:sc= -0.0582 K(o=-0.058,f=-1.8!) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) 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 Single : A 29 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 13 N GLU A 2 6.607 -3.191 -3.973 1.00 0.00 N ATOM 14 CA GLU A 2 6.447 -3.234 -5.402 1.00 0.00 C ATOM 15 C GLU A 2 7.293 -4.364 -5.902 1.00 0.00 C ATOM 16 O GLU A 2 8.115 -4.913 -5.167 1.00 0.00 O ATOM 17 CB GLU A 2 6.902 -1.941 -6.112 1.00 0.00 C ATOM 18 CG GLU A 2 8.415 -1.694 -5.978 1.00 0.00 C ATOM 19 CD GLU A 2 8.735 -0.330 -6.575 1.00 0.00 C ATOM 20 OE1 GLU A 2 7.788 0.334 -7.077 1.00 0.00 O ATOM 21 OE2 GLU A 2 9.929 0.066 -6.536 1.00 0.00 O ATOM 0 HA GLU A 2 5.386 -3.357 -5.620 1.00 0.00 H new ATOM 0 HB2 GLU A 2 6.639 -1.999 -7.168 1.00 0.00 H new ATOM 0 HB3 GLU A 2 6.361 -1.092 -5.695 1.00 0.00 H new ATOM 0 HG2 GLU A 2 8.713 -1.729 -4.930 1.00 0.00 H new ATOM 0 HG3 GLU A 2 8.974 -2.474 -6.495 1.00 0.00 H new ATOM 28 N ASN A 3 7.102 -4.741 -7.184 1.00 0.00 N ATOM 29 CA ASN A 3 7.878 -5.820 -7.743 1.00 0.00 C ATOM 30 C ASN A 3 9.216 -5.240 -8.133 1.00 0.00 C ATOM 31 O ASN A 3 9.345 -4.036 -8.355 1.00 0.00 O ATOM 32 CB ASN A 3 7.235 -6.461 -8.998 1.00 0.00 C ATOM 33 CG ASN A 3 6.416 -5.456 -9.807 1.00 0.00 C ATOM 34 OD1 ASN A 3 6.887 -4.373 -10.134 1.00 0.00 O ATOM 35 ND2 ASN A 3 5.148 -5.831 -10.137 1.00 0.00 N ATOM 0 H ASN A 3 6.430 -4.314 -7.822 1.00 0.00 H new ATOM 0 HA ASN A 3 7.952 -6.610 -6.995 1.00 0.00 H new ATOM 0 HB2 ASN A 3 8.017 -6.881 -9.630 1.00 0.00 H new ATOM 0 HB3 ASN A 3 6.593 -7.288 -8.693 1.00 0.00 H new ATOM 0 HD21 ASN A 3 4.554 -5.201 -10.676 1.00 0.00 H new ATOM 0 HD22 ASN A 3 4.793 -6.742 -9.845 1.00 0.00 H new ATOM 42 N THR A 4 10.251 -6.107 -8.222 1.00 0.00 N ATOM 43 CA THR A 4 11.573 -5.627 -8.580 1.00 0.00 C ATOM 44 C THR A 4 11.806 -5.945 -10.038 1.00 0.00 C ATOM 45 O THR A 4 12.838 -5.585 -10.602 1.00 0.00 O ATOM 46 CB THR A 4 12.682 -6.275 -7.780 1.00 0.00 C ATOM 47 OG1 THR A 4 12.631 -7.694 -7.930 1.00 0.00 O ATOM 48 CG2 THR A 4 12.509 -5.893 -6.303 1.00 0.00 C ATOM 0 H THR A 4 10.185 -7.111 -8.053 1.00 0.00 H new ATOM 0 HA THR A 4 11.599 -4.558 -8.370 1.00 0.00 H new ATOM 0 HB THR A 4 13.650 -5.927 -8.141 1.00 0.00 H new ATOM 0 HG1 THR A 4 13.353 -8.104 -7.410 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.302 -6.353 -5.713 1.00 0.00 H new ATOM 0 HG22 THR A 4 12.561 -4.809 -6.199 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.541 -6.245 -5.947 1.00 0.00 H new ATOM 56 N ILE A 5 10.837 -6.634 -10.678 1.00 0.00 N ATOM 57 CA ILE A 5 10.997 -6.974 -12.076 1.00 0.00 C ATOM 58 C ILE A 5 9.715 -6.627 -12.769 1.00 0.00 C ATOM 59 O ILE A 5 8.685 -6.419 -12.130 1.00 0.00 O ATOM 60 CB ILE A 5 11.281 -8.439 -12.314 1.00 0.00 C ATOM 61 CG1 ILE A 5 10.158 -9.309 -11.718 1.00 0.00 C ATOM 62 CG2 ILE A 5 12.652 -8.758 -11.700 1.00 0.00 C ATOM 63 CD1 ILE A 5 10.313 -10.786 -12.078 1.00 0.00 C ATOM 0 H ILE A 5 9.967 -6.950 -10.250 1.00 0.00 H new ATOM 0 HA ILE A 5 11.855 -6.420 -12.457 1.00 0.00 H new ATOM 0 HB ILE A 5 11.308 -8.662 -13.381 1.00 0.00 H new ATOM 0 HG12 ILE A 5 10.155 -9.200 -10.633 1.00 0.00 H new ATOM 0 HG13 ILE A 5 9.194 -8.949 -12.077 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.885 -9.811 -11.857 1.00 0.00 H new ATOM 0 HG22 ILE A 5 13.416 -8.143 -12.176 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.630 -8.546 -10.631 1.00 0.00 H new ATOM 0 HD11 ILE A 5 9.497 -11.356 -11.634 1.00 0.00 H new ATOM 0 HD12 ILE A 5 10.289 -10.901 -13.162 1.00 0.00 H new ATOM 0 HD13 ILE A 5 11.264 -11.156 -11.695 1.00 0.00 H new ATOM 75 N SER A 6 9.760 -6.557 -14.121 1.00 0.00 N ATOM 76 CA SER A 6 8.571 -6.225 -14.874 1.00 0.00 C ATOM 77 C SER A 6 8.116 -7.486 -15.553 1.00 0.00 C ATOM 78 O SER A 6 8.744 -8.537 -15.425 1.00 0.00 O ATOM 79 CB SER A 6 8.812 -5.157 -15.959 1.00 0.00 C ATOM 80 OG SER A 6 7.573 -4.583 -16.364 1.00 0.00 O ATOM 0 H SER A 6 10.595 -6.725 -14.683 1.00 0.00 H new ATOM 0 HA SER A 6 7.835 -5.816 -14.182 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.473 -4.380 -15.575 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.312 -5.606 -16.817 1.00 0.00 H new ATOM 0 HG SER A 6 7.736 -3.905 -17.052 1.00 0.00 H new ATOM 86 N GLY A 7 6.990 -7.398 -16.308 1.00 0.00 N ATOM 87 CA GLY A 7 6.481 -8.567 -16.992 1.00 0.00 C ATOM 88 C GLY A 7 5.927 -9.480 -15.946 1.00 0.00 C ATOM 89 O GLY A 7 6.002 -10.701 -16.065 1.00 0.00 O ATOM 0 H GLY A 7 6.446 -6.546 -16.443 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.709 -8.288 -17.709 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.274 -9.061 -17.554 1.00 0.00 H new ATOM 93 N CYS A 8 5.350 -8.889 -14.880 1.00 0.00 N ATOM 94 CA CYS A 8 4.798 -9.690 -13.817 1.00 0.00 C ATOM 95 C CYS A 8 3.443 -10.153 -14.252 1.00 0.00 C ATOM 96 O CYS A 8 2.743 -9.466 -14.994 1.00 0.00 O ATOM 97 CB CYS A 8 4.635 -8.922 -12.497 1.00 0.00 C ATOM 98 SG CYS A 8 6.234 -8.633 -11.704 1.00 0.00 S ATOM 0 H CYS A 8 5.264 -7.881 -14.751 1.00 0.00 H new ATOM 0 HA CYS A 8 5.490 -10.512 -13.631 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.143 -7.968 -12.687 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.989 -9.485 -11.823 1.00 0.00 H new ATOM 103 N SER A 9 3.047 -11.351 -13.782 1.00 0.00 N ATOM 104 CA SER A 9 1.759 -11.885 -14.137 1.00 0.00 C ATOM 105 C SER A 9 1.215 -12.547 -12.904 1.00 0.00 C ATOM 106 O SER A 9 1.958 -12.873 -11.984 1.00 0.00 O ATOM 107 CB SER A 9 1.816 -12.938 -15.261 1.00 0.00 C ATOM 108 OG SER A 9 2.315 -12.351 -16.455 1.00 0.00 O ATOM 0 H SER A 9 3.604 -11.944 -13.167 1.00 0.00 H new ATOM 0 HA SER A 9 1.140 -11.067 -14.505 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.455 -13.768 -14.960 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.822 -13.348 -15.436 1.00 0.00 H new ATOM 0 HG SER A 9 2.349 -13.028 -17.163 1.00 0.00 H new ATOM 114 N ARG A 10 -0.113 -12.764 -12.868 1.00 0.00 N ATOM 115 CA ARG A 10 -0.718 -13.396 -11.709 1.00 0.00 C ATOM 116 C ARG A 10 -0.279 -14.843 -11.697 1.00 0.00 C ATOM 117 O ARG A 10 -0.352 -15.517 -10.669 1.00 0.00 O ATOM 118 CB ARG A 10 -2.257 -13.364 -11.733 1.00 0.00 C ATOM 119 CG ARG A 10 -2.848 -14.248 -12.837 1.00 0.00 C ATOM 120 CD ARG A 10 -4.328 -13.945 -13.098 1.00 0.00 C ATOM 121 NE ARG A 10 -4.429 -12.602 -13.736 1.00 0.00 N ATOM 122 CZ ARG A 10 -5.648 -12.001 -13.880 1.00 0.00 C ATOM 123 NH1 ARG A 10 -6.776 -12.632 -13.442 1.00 0.00 N ATOM 124 NH2 ARG A 10 -5.737 -10.771 -14.462 1.00 0.00 N ATOM 0 H ARG A 10 -0.763 -12.514 -13.613 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.397 -12.846 -10.824 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.639 -13.693 -10.766 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.593 -12.337 -11.876 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.282 -14.102 -13.757 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.738 -15.296 -12.558 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.762 -14.706 -13.746 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.889 -13.964 -12.164 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.587 -12.130 -14.066 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.709 -13.552 -13.007 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.686 -12.183 -13.549 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.894 -10.300 -14.790 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.647 -10.322 -14.570 1.00 0.00 H new ATOM 138 N ALA A 11 0.193 -15.343 -12.856 1.00 0.00 N ATOM 139 CA ALA A 11 0.628 -16.723 -12.933 1.00 0.00 C ATOM 140 C ALA A 11 2.022 -16.795 -12.352 1.00 0.00 C ATOM 141 O ALA A 11 2.560 -17.878 -12.139 1.00 0.00 O ATOM 142 CB ALA A 11 0.684 -17.263 -14.370 1.00 0.00 C ATOM 0 H ALA A 11 0.276 -14.815 -13.725 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.094 -17.330 -12.387 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.017 -18.301 -14.356 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.308 -17.206 -14.819 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.382 -16.666 -14.956 1.00 0.00 H new ATOM 148 N ASP A 12 2.631 -15.621 -12.083 1.00 0.00 N ATOM 149 CA ASP A 12 3.967 -15.607 -11.528 1.00 0.00 C ATOM 150 C ASP A 12 3.830 -15.795 -10.031 1.00 0.00 C ATOM 151 O ASP A 12 4.809 -16.045 -9.334 1.00 0.00 O ATOM 152 CB ASP A 12 4.718 -14.278 -11.780 1.00 0.00 C ATOM 153 CG ASP A 12 5.971 -14.475 -12.626 1.00 0.00 C ATOM 154 OD1 ASP A 12 6.399 -15.644 -12.785 1.00 0.00 O ATOM 155 OD2 ASP A 12 6.511 -13.453 -13.125 1.00 0.00 O ATOM 0 H ASP A 12 2.218 -14.702 -12.242 1.00 0.00 H new ATOM 0 HA ASP A 12 4.543 -16.397 -12.009 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.051 -13.575 -12.280 1.00 0.00 H new ATOM 0 HB3 ASP A 12 4.993 -13.832 -10.824 1.00 0.00 H new ATOM 160 N CYS A 13 2.585 -15.677 -9.520 1.00 0.00 N ATOM 161 CA CYS A 13 2.355 -15.841 -8.092 1.00 0.00 C ATOM 162 C CYS A 13 2.294 -17.318 -7.819 1.00 0.00 C ATOM 163 O CYS A 13 2.359 -17.753 -6.673 1.00 0.00 O ATOM 164 CB CYS A 13 1.024 -15.213 -7.617 1.00 0.00 C ATOM 165 SG CYS A 13 0.961 -15.033 -5.794 1.00 0.00 S ATOM 0 H CYS A 13 1.751 -15.474 -10.070 1.00 0.00 H new ATOM 0 HA CYS A 13 3.161 -15.338 -7.558 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.898 -14.235 -8.082 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.192 -15.834 -7.949 1.00 0.00 H new ATOM 170 N LEU A 14 2.164 -18.121 -8.890 1.00 0.00 N ATOM 171 CA LEU A 14 2.086 -19.549 -8.721 1.00 0.00 C ATOM 172 C LEU A 14 3.496 -20.089 -8.730 1.00 0.00 C ATOM 173 O LEU A 14 3.714 -21.289 -8.556 1.00 0.00 O ATOM 174 CB LEU A 14 1.297 -20.242 -9.842 1.00 0.00 C ATOM 175 CG LEU A 14 -0.189 -19.852 -9.833 1.00 0.00 C ATOM 176 CD1 LEU A 14 -0.853 -20.152 -11.181 1.00 0.00 C ATOM 177 CD2 LEU A 14 -0.940 -20.533 -8.678 1.00 0.00 C ATOM 0 H LEU A 14 2.113 -17.797 -9.856 1.00 0.00 H new ATOM 0 HA LEU A 14 1.565 -19.750 -7.785 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.733 -19.981 -10.806 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.388 -21.323 -9.733 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.244 -18.775 -9.671 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.904 -19.865 -11.141 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.352 -19.587 -11.967 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.776 -21.218 -11.395 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.988 -20.236 -8.700 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.867 -21.615 -8.785 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.498 -20.231 -7.729 1.00 0.00 H new ATOM 189 N LEU A 15 4.491 -19.196 -8.934 1.00 0.00 N ATOM 190 CA LEU A 15 5.866 -19.635 -8.950 1.00 0.00 C ATOM 191 C LEU A 15 6.498 -19.140 -7.679 1.00 0.00 C ATOM 192 O LEU A 15 6.274 -18.009 -7.259 1.00 0.00 O ATOM 193 CB LEU A 15 6.670 -19.084 -10.140 1.00 0.00 C ATOM 194 CG LEU A 15 6.232 -19.700 -11.479 1.00 0.00 C ATOM 195 CD1 LEU A 15 6.904 -18.994 -12.666 1.00 0.00 C ATOM 196 CD2 LEU A 15 6.494 -21.216 -11.509 1.00 0.00 C ATOM 0 H LEU A 15 4.353 -18.197 -9.084 1.00 0.00 H new ATOM 0 HA LEU A 15 5.876 -20.721 -9.041 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.551 -18.001 -10.185 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.730 -19.282 -9.982 1.00 0.00 H new ATOM 0 HG LEU A 15 5.157 -19.550 -11.574 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.573 -19.453 -13.597 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.630 -17.939 -12.664 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.987 -19.088 -12.580 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.174 -21.622 -12.469 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.559 -21.404 -11.373 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.935 -21.698 -10.707 1.00 0.00 H new ATOM 208 N THR A 16 7.318 -20.002 -7.041 1.00 0.00 N ATOM 209 CA THR A 16 7.958 -19.618 -5.797 1.00 0.00 C ATOM 210 C THR A 16 9.318 -19.045 -6.128 1.00 0.00 C ATOM 211 O THR A 16 9.951 -18.408 -5.291 1.00 0.00 O ATOM 212 CB THR A 16 8.167 -20.786 -4.854 1.00 0.00 C ATOM 213 OG1 THR A 16 6.989 -21.586 -4.800 1.00 0.00 O ATOM 214 CG2 THR A 16 8.501 -20.245 -3.458 1.00 0.00 C ATOM 0 H THR A 16 7.539 -20.942 -7.368 1.00 0.00 H new ATOM 0 HA THR A 16 7.306 -18.900 -5.300 1.00 0.00 H new ATOM 0 HB THR A 16 8.989 -21.405 -5.213 1.00 0.00 H new ATOM 0 HG1 THR A 16 7.133 -22.339 -4.190 1.00 0.00 H new ATOM 0 HG21 THR A 16 8.653 -21.078 -2.772 1.00 0.00 H new ATOM 0 HG22 THR A 16 9.410 -19.645 -3.508 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.678 -19.627 -3.101 1.00 0.00 H new ATOM 222 N HIS A 17 9.788 -19.261 -7.373 1.00 0.00 N ATOM 223 CA HIS A 17 11.097 -18.752 -7.749 1.00 0.00 C ATOM 224 C HIS A 17 10.899 -17.463 -8.511 1.00 0.00 C ATOM 225 O HIS A 17 11.851 -16.902 -9.051 1.00 0.00 O ATOM 226 CB HIS A 17 11.888 -19.716 -8.652 1.00 0.00 C ATOM 227 CG HIS A 17 12.309 -20.979 -7.954 1.00 0.00 C ATOM 228 ND1 HIS A 17 12.813 -22.048 -8.691 1.00 0.00 N ATOM 229 CD2 HIS A 17 12.285 -21.291 -6.625 1.00 0.00 C ATOM 230 CE1 HIS A 17 13.080 -22.971 -7.782 1.00 0.00 C ATOM 231 NE2 HIS A 17 12.779 -22.564 -6.530 1.00 0.00 N ATOM 0 H HIS A 17 9.291 -19.769 -8.105 1.00 0.00 H new ATOM 0 HA HIS A 17 11.668 -18.616 -6.831 1.00 0.00 H new ATOM 0 HB2 HIS A 17 11.278 -19.974 -9.517 1.00 0.00 H new ATOM 0 HB3 HIS A 17 12.774 -19.205 -9.028 1.00 0.00 H new ATOM 0 HD2 HIS A 17 11.946 -20.662 -5.815 1.00 0.00 H new ATOM 0 HE1 HIS A 17 13.493 -23.942 -8.015 1.00 0.00 H new ATOM 0 HE2 HIS A 17 12.898 -23.105 -5.673 1.00 0.00 H new ATOM 239 N ARG A 18 9.645 -16.962 -8.570 1.00 0.00 N ATOM 240 CA ARG A 18 9.396 -15.729 -9.291 1.00 0.00 C ATOM 241 C ARG A 18 8.559 -14.832 -8.408 1.00 0.00 C ATOM 242 O ARG A 18 8.331 -13.668 -8.735 1.00 0.00 O ATOM 243 CB ARG A 18 8.632 -15.940 -10.602 1.00 0.00 C ATOM 244 CG ARG A 18 9.495 -16.590 -11.688 1.00 0.00 C ATOM 245 CD ARG A 18 10.397 -15.580 -12.407 1.00 0.00 C ATOM 246 NE ARG A 18 9.538 -14.702 -13.253 1.00 0.00 N ATOM 247 CZ ARG A 18 10.102 -13.720 -14.015 1.00 0.00 C ATOM 248 NH1 ARG A 18 11.455 -13.542 -14.008 1.00 0.00 N ATOM 249 NH2 ARG A 18 9.311 -12.916 -14.786 1.00 0.00 N ATOM 0 H ARG A 18 8.825 -17.387 -8.137 1.00 0.00 H new ATOM 0 HA ARG A 18 10.365 -15.295 -9.539 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.760 -16.566 -10.413 1.00 0.00 H new ATOM 0 HB3 ARG A 18 8.263 -14.980 -10.962 1.00 0.00 H new ATOM 0 HG2 ARG A 18 10.113 -17.368 -11.239 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.848 -17.078 -12.417 1.00 0.00 H new ATOM 0 HD2 ARG A 18 10.952 -14.984 -11.683 1.00 0.00 H new ATOM 0 HD3 ARG A 18 11.132 -16.099 -13.023 1.00 0.00 H new ATOM 0 HE ARG A 18 8.527 -14.836 -13.262 1.00 0.00 H new ATOM 0 HH11 ARG A 18 12.045 -14.143 -13.433 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.876 -12.808 -14.578 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.300 -13.050 -14.792 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.732 -12.182 -15.356 1.00 0.00 H new ATOM 263 N LYS A 19 8.082 -15.365 -7.260 1.00 0.00 N ATOM 264 CA LYS A 19 7.267 -14.562 -6.376 1.00 0.00 C ATOM 265 C LYS A 19 8.164 -13.528 -5.736 1.00 0.00 C ATOM 266 O LYS A 19 7.704 -12.476 -5.304 1.00 0.00 O ATOM 267 CB LYS A 19 6.604 -15.376 -5.251 1.00 0.00 C ATOM 268 CG LYS A 19 7.607 -15.862 -4.206 1.00 0.00 C ATOM 269 CD LYS A 19 6.954 -16.716 -3.129 1.00 0.00 C ATOM 270 CE LYS A 19 7.922 -17.085 -2.004 1.00 0.00 C ATOM 271 NZ LYS A 19 7.237 -17.910 -0.983 1.00 0.00 N ATOM 0 H LYS A 19 8.251 -16.321 -6.947 1.00 0.00 H new ATOM 0 HA LYS A 19 6.468 -14.122 -6.973 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.845 -14.764 -4.763 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.091 -16.235 -5.683 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.390 -16.439 -4.698 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.089 -15.002 -3.741 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.104 -16.178 -2.710 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.563 -17.628 -3.581 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.772 -17.632 -2.412 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.317 -16.179 -1.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.945 -18.361 -0.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.615 -17.306 -0.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.669 -18.643 -1.453 1.00 0.00 H new ATOM 285 N GLN A 20 9.478 -13.824 -5.663 1.00 0.00 N ATOM 286 CA GLN A 20 10.400 -12.887 -5.057 1.00 0.00 C ATOM 287 C GLN A 20 10.528 -11.700 -5.988 1.00 0.00 C ATOM 288 O GLN A 20 10.557 -10.553 -5.545 1.00 0.00 O ATOM 289 CB GLN A 20 11.808 -13.472 -4.838 1.00 0.00 C ATOM 290 CG GLN A 20 11.832 -14.547 -3.741 1.00 0.00 C ATOM 291 CD GLN A 20 13.205 -15.204 -3.749 1.00 0.00 C ATOM 292 OE1 GLN A 20 13.858 -15.292 -4.783 1.00 0.00 O ATOM 293 NE2 GLN A 20 13.655 -15.679 -2.561 1.00 0.00 N ATOM 0 H GLN A 20 9.900 -14.685 -6.011 1.00 0.00 H new ATOM 0 HA GLN A 20 10.003 -12.620 -4.078 1.00 0.00 H new ATOM 0 HB2 GLN A 20 12.169 -13.902 -5.772 1.00 0.00 H new ATOM 0 HB3 GLN A 20 12.495 -12.669 -4.571 1.00 0.00 H new ATOM 0 HG2 GLN A 20 11.630 -14.101 -2.767 1.00 0.00 H new ATOM 0 HG3 GLN A 20 11.054 -15.290 -3.919 1.00 0.00 H new ATOM 0 HE21 GLN A 20 13.080 -15.586 -1.724 1.00 0.00 H new ATOM 0 HE22 GLN A 20 14.568 -16.130 -2.505 1.00 0.00 H new ATOM 302 N GLY A 21 10.609 -11.969 -7.313 1.00 0.00 N ATOM 303 CA GLY A 21 10.743 -10.885 -8.268 1.00 0.00 C ATOM 304 C GLY A 21 9.421 -10.174 -8.344 1.00 0.00 C ATOM 305 O GLY A 21 9.361 -8.944 -8.310 1.00 0.00 O ATOM 0 H GLY A 21 10.583 -12.904 -7.719 1.00 0.00 H new ATOM 0 HA2 GLY A 21 11.529 -10.197 -7.957 1.00 0.00 H new ATOM 0 HA3 GLY A 21 11.026 -11.271 -9.247 1.00 0.00 H new ATOM 309 N CYS A 22 8.322 -10.949 -8.448 1.00 0.00 N ATOM 310 CA CYS A 22 7.013 -10.344 -8.535 1.00 0.00 C ATOM 311 C CYS A 22 6.302 -10.653 -7.266 1.00 0.00 C ATOM 312 O CYS A 22 5.610 -11.658 -7.158 1.00 0.00 O ATOM 313 CB CYS A 22 6.169 -10.886 -9.695 1.00 0.00 C ATOM 314 SG CYS A 22 6.915 -10.486 -11.294 1.00 0.00 S ATOM 0 H CYS A 22 8.330 -11.969 -8.472 1.00 0.00 H new ATOM 0 HA CYS A 22 7.146 -9.276 -8.706 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.067 -11.967 -9.599 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.165 -10.465 -9.644 1.00 0.00 H new ATOM 319 N GLN A 23 6.454 -9.769 -6.267 1.00 0.00 N ATOM 320 CA GLN A 23 5.809 -9.991 -4.998 1.00 0.00 C ATOM 321 C GLN A 23 4.563 -9.136 -4.963 1.00 0.00 C ATOM 322 O GLN A 23 3.592 -9.460 -4.283 1.00 0.00 O ATOM 323 CB GLN A 23 6.694 -9.601 -3.799 1.00 0.00 C ATOM 324 CG GLN A 23 6.586 -8.110 -3.439 1.00 0.00 C ATOM 325 CD GLN A 23 7.791 -7.736 -2.592 1.00 0.00 C ATOM 326 OE1 GLN A 23 7.746 -7.797 -1.368 1.00 0.00 O ATOM 327 NE2 GLN A 23 8.900 -7.335 -3.263 1.00 0.00 N ATOM 0 H GLN A 23 7.010 -8.916 -6.326 1.00 0.00 H new ATOM 0 HA GLN A 23 5.592 -11.056 -4.911 1.00 0.00 H new ATOM 0 HB2 GLN A 23 6.411 -10.200 -2.934 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.733 -9.841 -4.027 1.00 0.00 H new ATOM 0 HG2 GLN A 23 6.554 -7.502 -4.343 1.00 0.00 H new ATOM 0 HG3 GLN A 23 5.663 -7.917 -2.892 1.00 0.00 H new ATOM 0 HE21 GLN A 23 8.894 -7.299 -4.282 1.00 0.00 H new ATOM 0 HE22 GLN A 23 9.740 -7.070 -2.748 1.00 0.00 H new ATOM 336 N LYS A 24 4.581 -8.015 -5.710 1.00 0.00 N ATOM 337 CA LYS A 24 3.434 -7.127 -5.729 1.00 0.00 C ATOM 338 C LYS A 24 2.324 -7.813 -6.489 1.00 0.00 C ATOM 339 O LYS A 24 1.154 -7.700 -6.133 1.00 0.00 O ATOM 340 CB LYS A 24 3.718 -5.785 -6.423 1.00 0.00 C ATOM 341 CG LYS A 24 2.508 -4.848 -6.409 1.00 0.00 C ATOM 342 CD LYS A 24 2.792 -3.515 -7.101 1.00 0.00 C ATOM 343 CE LYS A 24 1.579 -2.584 -7.102 1.00 0.00 C ATOM 344 NZ LYS A 24 1.905 -1.310 -7.781 1.00 0.00 N ATOM 0 H LYS A 24 5.365 -7.719 -6.292 1.00 0.00 H new ATOM 0 HA LYS A 24 3.170 -6.914 -4.693 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.558 -5.296 -5.930 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.018 -5.970 -7.454 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.668 -5.338 -6.901 1.00 0.00 H new ATOM 0 HG3 LYS A 24 2.209 -4.662 -5.378 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.625 -3.020 -6.601 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.103 -3.702 -8.129 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.742 -3.068 -7.606 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.264 -2.387 -6.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.071 -0.689 -7.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.689 -0.842 -7.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.184 -1.502 -8.764 1.00 0.00 H new ATOM 358 N THR A 25 2.684 -8.546 -7.558 1.00 0.00 N ATOM 359 CA THR A 25 1.670 -9.213 -8.356 1.00 0.00 C ATOM 360 C THR A 25 1.270 -10.475 -7.636 1.00 0.00 C ATOM 361 O THR A 25 0.197 -11.026 -7.877 1.00 0.00 O ATOM 362 CB THR A 25 2.152 -9.592 -9.749 1.00 0.00 C ATOM 363 OG1 THR A 25 1.071 -9.526 -10.675 1.00 0.00 O ATOM 364 CG2 THR A 25 2.731 -11.020 -9.713 1.00 0.00 C ATOM 0 H THR A 25 3.644 -8.683 -7.874 1.00 0.00 H new ATOM 0 HA THR A 25 0.840 -8.518 -8.480 1.00 0.00 H new ATOM 0 HB THR A 25 2.926 -8.894 -10.068 1.00 0.00 H new ATOM 0 HG1 THR A 25 1.391 -9.770 -11.569 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.078 -11.297 -10.708 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.567 -11.056 -9.014 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.958 -11.718 -9.391 1.00 0.00 H new ATOM 372 N CYS A 26 2.137 -10.957 -6.730 1.00 0.00 N ATOM 373 CA CYS A 26 1.827 -12.165 -6.007 1.00 0.00 C ATOM 374 C CYS A 26 0.882 -11.787 -4.887 1.00 0.00 C ATOM 375 O CYS A 26 -0.034 -12.533 -4.556 1.00 0.00 O ATOM 376 CB CYS A 26 3.071 -12.838 -5.392 1.00 0.00 C ATOM 377 SG CYS A 26 2.872 -14.657 -5.238 1.00 0.00 S ATOM 0 H CYS A 26 3.033 -10.529 -6.496 1.00 0.00 H new ATOM 0 HA CYS A 26 1.391 -12.879 -6.706 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.942 -12.621 -6.010 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.264 -12.411 -4.408 1.00 0.00 H new ATOM 382 N GLY A 27 1.102 -10.597 -4.281 1.00 0.00 N ATOM 383 CA GLY A 27 0.236 -10.161 -3.202 1.00 0.00 C ATOM 384 C GLY A 27 0.956 -10.422 -1.913 1.00 0.00 C ATOM 385 O GLY A 27 0.356 -10.400 -0.842 1.00 0.00 O ATOM 0 H GLY A 27 1.853 -9.950 -4.523 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.002 -9.101 -3.303 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.711 -10.700 -3.228 1.00 0.00 H new ATOM 389 N LEU A 28 2.281 -10.679 -1.997 1.00 0.00 N ATOM 390 CA LEU A 28 3.049 -10.940 -0.796 1.00 0.00 C ATOM 391 C LEU A 28 3.045 -9.676 0.018 1.00 0.00 C ATOM 392 O LEU A 28 2.948 -9.710 1.242 1.00 0.00 O ATOM 393 CB LEU A 28 4.517 -11.317 -1.076 1.00 0.00 C ATOM 394 CG LEU A 28 4.657 -12.704 -1.718 1.00 0.00 C ATOM 395 CD1 LEU A 28 6.094 -12.950 -2.207 1.00 0.00 C ATOM 396 CD2 LEU A 28 4.196 -13.816 -0.759 1.00 0.00 C ATOM 0 H LEU A 28 2.814 -10.707 -2.866 1.00 0.00 H new ATOM 0 HA LEU A 28 2.591 -11.787 -0.285 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.961 -10.570 -1.733 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.079 -11.294 -0.142 1.00 0.00 H new ATOM 0 HG LEU A 28 4.002 -12.730 -2.589 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.161 -13.941 -2.657 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.360 -12.196 -2.948 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.781 -12.888 -1.363 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.308 -14.785 -1.245 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.803 -13.791 0.146 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.149 -13.660 -0.498 1.00 0.00 H new ATOM 408 N CYS A 29 3.154 -8.520 -0.666 1.00 0.00 N ATOM 409 CA CYS A 29 3.159 -7.261 0.038 1.00 0.00 C ATOM 410 C CYS A 29 2.576 -6.215 -0.914 1.00 0.00 C ATOM 411 O CYS A 29 3.131 -6.060 -2.036 1.00 0.00 O ATOM 412 CB CYS A 29 4.572 -6.797 0.452 1.00 0.00 C ATOM 413 SG CYS A 29 4.528 -5.171 1.265 1.00 0.00 S ATOM 414 OXT CYS A 29 1.570 -5.561 -0.531 1.00 0.00 O ATOM 0 H CYS A 29 3.237 -8.450 -1.680 1.00 0.00 H new ATOM 0 HA CYS A 29 2.581 -7.382 0.954 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.014 -7.530 1.127 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.212 -6.747 -0.429 1.00 0.00 H new ATOM 0 HG CYS A 29 5.734 -4.820 1.598 1.00 0.00 H new