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= -0.382 X(o=-0.38,f=-0.6) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0.0185 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 X(o=0,f=-0.028) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= -0.0547 K(o=-0.055,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+ -169:sc=-0.00491 (180deg=-0.171) 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 6.684 -3.256 -3.936 1.00 0.00 N ATOM 14 CA GLU A 2 6.495 -3.290 -5.361 1.00 0.00 C ATOM 15 C GLU A 2 7.338 -4.410 -5.883 1.00 0.00 C ATOM 16 O GLU A 2 8.183 -4.952 -5.171 1.00 0.00 O ATOM 17 CB GLU A 2 6.929 -1.989 -6.072 1.00 0.00 C ATOM 18 CG GLU A 2 8.445 -1.742 -5.980 1.00 0.00 C ATOM 19 CD GLU A 2 8.751 -0.388 -6.607 1.00 0.00 C ATOM 20 OE1 GLU A 2 7.793 0.270 -7.092 1.00 0.00 O ATOM 21 OE2 GLU A 2 9.948 0.005 -6.608 1.00 0.00 O ATOM 0 HA GLU A 2 5.431 -3.418 -5.559 1.00 0.00 H new ATOM 0 HB2 GLU A 2 6.635 -2.037 -7.121 1.00 0.00 H new ATOM 0 HB3 GLU A 2 6.400 -1.144 -5.631 1.00 0.00 H new ATOM 0 HG2 GLU A 2 8.770 -1.760 -4.940 1.00 0.00 H new ATOM 0 HG3 GLU A 2 8.990 -2.531 -6.498 1.00 0.00 H new ATOM 28 N ASN A 3 7.118 -4.786 -7.159 1.00 0.00 N ATOM 29 CA ASN A 3 7.891 -5.856 -7.738 1.00 0.00 C ATOM 30 C ASN A 3 9.224 -5.269 -8.136 1.00 0.00 C ATOM 31 O ASN A 3 9.343 -4.068 -8.370 1.00 0.00 O ATOM 32 CB ASN A 3 7.236 -6.485 -8.994 1.00 0.00 C ATOM 33 CG ASN A 3 6.410 -5.473 -9.786 1.00 0.00 C ATOM 34 OD1 ASN A 3 6.868 -4.374 -10.079 1.00 0.00 O ATOM 35 ND2 ASN A 3 5.152 -5.859 -10.142 1.00 0.00 N ATOM 0 H ASN A 3 6.426 -4.365 -7.779 1.00 0.00 H new ATOM 0 HA ASN A 3 7.975 -6.653 -6.999 1.00 0.00 H new ATOM 0 HB2 ASN A 3 8.013 -6.899 -9.637 1.00 0.00 H new ATOM 0 HB3 ASN A 3 6.597 -7.314 -8.691 1.00 0.00 H new ATOM 0 HD21 ASN A 3 4.555 -5.224 -10.672 1.00 0.00 H new ATOM 0 HD22 ASN A 3 4.808 -6.782 -9.879 1.00 0.00 H new ATOM 42 N THR A 4 10.265 -6.129 -8.217 1.00 0.00 N ATOM 43 CA THR A 4 11.584 -5.642 -8.580 1.00 0.00 C ATOM 44 C THR A 4 11.807 -5.951 -10.040 1.00 0.00 C ATOM 45 O THR A 4 12.840 -5.595 -10.607 1.00 0.00 O ATOM 46 CB THR A 4 12.700 -6.292 -7.791 1.00 0.00 C ATOM 47 OG1 THR A 4 12.653 -7.711 -7.951 1.00 0.00 O ATOM 48 CG2 THR A 4 12.538 -5.919 -6.312 1.00 0.00 C ATOM 0 H THR A 4 10.207 -7.132 -8.039 1.00 0.00 H new ATOM 0 HA THR A 4 11.609 -4.574 -8.364 1.00 0.00 H new ATOM 0 HB THR A 4 13.665 -5.939 -8.155 1.00 0.00 H new ATOM 0 HG1 THR A 4 13.380 -8.122 -7.438 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.336 -6.381 -5.731 1.00 0.00 H new ATOM 0 HG22 THR A 4 12.589 -4.836 -6.202 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.573 -6.275 -5.951 1.00 0.00 H new ATOM 56 N ILE A 5 10.830 -6.625 -10.679 1.00 0.00 N ATOM 57 CA ILE A 5 10.980 -6.957 -12.078 1.00 0.00 C ATOM 58 C ILE A 5 9.689 -6.612 -12.759 1.00 0.00 C ATOM 59 O ILE A 5 8.660 -6.425 -12.112 1.00 0.00 O ATOM 60 CB ILE A 5 11.267 -8.418 -12.321 1.00 0.00 C ATOM 61 CG1 ILE A 5 10.168 -9.295 -11.690 1.00 0.00 C ATOM 62 CG2 ILE A 5 12.658 -8.727 -11.748 1.00 0.00 C ATOM 63 CD1 ILE A 5 10.313 -10.768 -12.061 1.00 0.00 C ATOM 0 H ILE A 5 9.959 -6.935 -10.249 1.00 0.00 H new ATOM 0 HA ILE A 5 11.831 -6.398 -12.466 1.00 0.00 H new ATOM 0 HB ILE A 5 11.264 -8.642 -13.388 1.00 0.00 H new ATOM 0 HG12 ILE A 5 10.203 -9.191 -10.605 1.00 0.00 H new ATOM 0 HG13 ILE A 5 9.191 -8.936 -12.013 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.893 -9.779 -11.910 1.00 0.00 H new ATOM 0 HG22 ILE A 5 13.403 -8.108 -12.248 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.667 -8.514 -10.679 1.00 0.00 H new ATOM 0 HD11 ILE A 5 9.514 -11.342 -11.591 1.00 0.00 H new ATOM 0 HD12 ILE A 5 10.250 -10.878 -13.144 1.00 0.00 H new ATOM 0 HD13 ILE A 5 11.278 -11.137 -11.714 1.00 0.00 H new ATOM 75 N SER A 6 9.727 -6.519 -14.111 1.00 0.00 N ATOM 76 CA SER A 6 8.531 -6.189 -14.853 1.00 0.00 C ATOM 77 C SER A 6 8.088 -7.446 -15.553 1.00 0.00 C ATOM 78 O SER A 6 8.737 -8.488 -15.453 1.00 0.00 O ATOM 79 CB SER A 6 8.754 -5.099 -15.920 1.00 0.00 C ATOM 80 OG SER A 6 7.508 -4.522 -16.301 1.00 0.00 O ATOM 0 H SER A 6 10.561 -6.667 -14.679 1.00 0.00 H new ATOM 0 HA SER A 6 7.793 -5.801 -14.151 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.416 -4.327 -15.529 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.246 -5.529 -16.792 1.00 0.00 H new ATOM 0 HG SER A 6 7.661 -3.830 -16.978 1.00 0.00 H new ATOM 86 N GLY A 7 6.951 -7.363 -16.291 1.00 0.00 N ATOM 87 CA GLY A 7 6.453 -8.530 -16.992 1.00 0.00 C ATOM 88 C GLY A 7 5.911 -9.464 -15.957 1.00 0.00 C ATOM 89 O GLY A 7 5.985 -10.682 -16.100 1.00 0.00 O ATOM 0 H GLY A 7 6.390 -6.518 -16.402 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.676 -8.250 -17.703 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.250 -9.007 -17.562 1.00 0.00 H new ATOM 93 N CYS A 8 5.344 -8.894 -14.876 1.00 0.00 N ATOM 94 CA CYS A 8 4.802 -9.715 -13.821 1.00 0.00 C ATOM 95 C CYS A 8 3.460 -10.205 -14.268 1.00 0.00 C ATOM 96 O CYS A 8 2.749 -9.529 -15.007 1.00 0.00 O ATOM 97 CB CYS A 8 4.614 -8.961 -12.496 1.00 0.00 C ATOM 98 SG CYS A 8 6.202 -8.652 -11.687 1.00 0.00 S ATOM 0 H CYS A 8 5.259 -7.888 -14.728 1.00 0.00 H new ATOM 0 HA CYS A 8 5.511 -10.522 -13.637 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.108 -8.014 -12.682 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.972 -9.541 -11.833 1.00 0.00 H new ATOM 103 N SER A 9 3.089 -11.418 -13.811 1.00 0.00 N ATOM 104 CA SER A 9 1.814 -11.980 -14.178 1.00 0.00 C ATOM 105 C SER A 9 1.247 -12.603 -12.936 1.00 0.00 C ATOM 106 O SER A 9 1.971 -12.901 -11.992 1.00 0.00 O ATOM 107 CB SER A 9 1.913 -13.073 -15.260 1.00 0.00 C ATOM 108 OG SER A 9 2.448 -12.527 -16.457 1.00 0.00 O ATOM 0 H SER A 9 3.657 -12.003 -13.199 1.00 0.00 H new ATOM 0 HA SER A 9 1.194 -11.184 -14.590 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.546 -13.888 -14.908 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.927 -13.495 -15.453 1.00 0.00 H new ATOM 0 HG SER A 9 2.509 -13.229 -17.138 1.00 0.00 H new ATOM 114 N ARG A 10 -0.083 -12.817 -12.918 1.00 0.00 N ATOM 115 CA ARG A 10 -0.710 -13.412 -11.752 1.00 0.00 C ATOM 116 C ARG A 10 -0.278 -14.859 -11.691 1.00 0.00 C ATOM 117 O ARG A 10 -0.369 -15.504 -10.646 1.00 0.00 O ATOM 118 CB ARG A 10 -2.249 -13.377 -11.801 1.00 0.00 C ATOM 119 CG ARG A 10 -2.827 -14.292 -12.885 1.00 0.00 C ATOM 120 CD ARG A 10 -4.304 -13.997 -13.173 1.00 0.00 C ATOM 121 NE ARG A 10 -4.395 -12.671 -13.849 1.00 0.00 N ATOM 122 CZ ARG A 10 -5.605 -12.051 -13.982 1.00 0.00 C ATOM 123 NH1 ARG A 10 -6.734 -12.645 -13.495 1.00 0.00 N ATOM 124 NH2 ARG A 10 -5.687 -10.839 -14.600 1.00 0.00 N ATOM 0 H ARG A 10 -0.719 -12.589 -13.683 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.401 -12.836 -10.880 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.646 -13.675 -10.831 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.580 -12.354 -11.981 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.250 -14.173 -13.802 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.721 -15.331 -12.574 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.730 -14.776 -13.806 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.877 -13.990 -12.246 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.552 -12.226 -14.213 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.674 -13.552 -13.032 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.637 -12.182 -13.594 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.844 -10.394 -14.964 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.591 -10.377 -14.699 1.00 0.00 H new ATOM 138 N ALA A 11 0.213 -15.392 -12.828 1.00 0.00 N ATOM 139 CA ALA A 11 0.644 -16.773 -12.859 1.00 0.00 C ATOM 140 C ALA A 11 2.028 -16.832 -12.254 1.00 0.00 C ATOM 141 O ALA A 11 2.555 -17.910 -11.992 1.00 0.00 O ATOM 142 CB ALA A 11 0.721 -17.355 -14.280 1.00 0.00 C ATOM 0 H ALA A 11 0.313 -14.888 -13.709 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.089 -17.362 -12.308 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.050 -18.393 -14.231 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.263 -17.308 -14.746 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.431 -16.777 -14.872 1.00 0.00 H new ATOM 148 N ASP A 12 2.642 -15.651 -12.019 1.00 0.00 N ATOM 149 CA ASP A 12 3.970 -15.626 -11.445 1.00 0.00 C ATOM 150 C ASP A 12 3.811 -15.810 -9.951 1.00 0.00 C ATOM 151 O ASP A 12 4.776 -16.070 -9.240 1.00 0.00 O ATOM 152 CB ASP A 12 4.719 -14.294 -11.690 1.00 0.00 C ATOM 153 CG ASP A 12 5.989 -14.489 -12.510 1.00 0.00 C ATOM 154 OD1 ASP A 12 6.410 -15.660 -12.679 1.00 0.00 O ATOM 155 OD2 ASP A 12 6.550 -13.465 -12.979 1.00 0.00 O ATOM 0 H ASP A 12 2.238 -14.736 -12.218 1.00 0.00 H new ATOM 0 HA ASP A 12 4.558 -16.414 -11.916 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.059 -13.598 -12.207 1.00 0.00 H new ATOM 0 HB3 ASP A 12 4.973 -13.841 -10.732 1.00 0.00 H new ATOM 160 N CYS A 13 2.561 -15.671 -9.457 1.00 0.00 N ATOM 161 CA CYS A 13 2.311 -15.830 -8.033 1.00 0.00 C ATOM 162 C CYS A 13 2.267 -17.307 -7.754 1.00 0.00 C ATOM 163 O CYS A 13 2.351 -17.737 -6.607 1.00 0.00 O ATOM 164 CB CYS A 13 0.960 -15.220 -7.584 1.00 0.00 C ATOM 165 SG CYS A 13 0.873 -15.002 -5.766 1.00 0.00 S ATOM 0 H CYS A 13 1.737 -15.454 -10.018 1.00 0.00 H new ATOM 0 HA CYS A 13 3.100 -15.312 -7.488 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.818 -14.256 -8.072 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.145 -15.865 -7.911 1.00 0.00 H new ATOM 170 N LEU A 14 2.132 -18.115 -8.822 1.00 0.00 N ATOM 171 CA LEU A 14 2.070 -19.545 -8.650 1.00 0.00 C ATOM 172 C LEU A 14 3.487 -20.068 -8.672 1.00 0.00 C ATOM 173 O LEU A 14 3.724 -21.259 -8.472 1.00 0.00 O ATOM 174 CB LEU A 14 1.279 -20.248 -9.761 1.00 0.00 C ATOM 175 CG LEU A 14 -0.209 -19.869 -9.742 1.00 0.00 C ATOM 176 CD1 LEU A 14 -0.881 -20.168 -11.086 1.00 0.00 C ATOM 177 CD2 LEU A 14 -0.947 -20.560 -8.584 1.00 0.00 C ATOM 0 H LEU A 14 2.066 -17.793 -9.788 1.00 0.00 H new ATOM 0 HA LEU A 14 1.560 -19.751 -7.709 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.706 -19.988 -10.729 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.379 -21.328 -9.648 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.270 -18.793 -9.578 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.933 -19.888 -11.037 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.390 -19.597 -11.874 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.799 -21.233 -11.305 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.998 -20.271 -8.598 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.866 -21.641 -8.695 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.501 -20.258 -7.636 1.00 0.00 H new ATOM 189 N LEU A 15 4.466 -19.167 -8.920 1.00 0.00 N ATOM 190 CA LEU A 15 5.845 -19.588 -8.952 1.00 0.00 C ATOM 191 C LEU A 15 6.485 -19.070 -7.696 1.00 0.00 C ATOM 192 O LEU A 15 6.259 -17.933 -7.294 1.00 0.00 O ATOM 193 CB LEU A 15 6.627 -19.037 -10.157 1.00 0.00 C ATOM 194 CG LEU A 15 6.127 -19.612 -11.493 1.00 0.00 C ATOM 195 CD1 LEU A 15 6.801 -18.921 -12.688 1.00 0.00 C ATOM 196 CD2 LEU A 15 6.315 -21.137 -11.551 1.00 0.00 C ATOM 0 H LEU A 15 4.312 -18.174 -9.094 1.00 0.00 H new ATOM 0 HA LEU A 15 5.869 -20.675 -9.034 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.540 -17.951 -10.177 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.685 -19.270 -10.037 1.00 0.00 H new ATOM 0 HG LEU A 15 5.058 -19.409 -11.557 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.425 -19.351 -13.616 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.577 -17.855 -12.665 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.880 -19.066 -12.631 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.952 -21.512 -12.508 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.373 -21.377 -11.445 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.754 -21.604 -10.742 1.00 0.00 H new ATOM 208 N THR A 16 7.313 -19.915 -7.049 1.00 0.00 N ATOM 209 CA THR A 16 7.959 -19.505 -5.816 1.00 0.00 C ATOM 210 C THR A 16 9.328 -18.970 -6.164 1.00 0.00 C ATOM 211 O THR A 16 9.980 -18.332 -5.341 1.00 0.00 O ATOM 212 CB THR A 16 8.144 -20.644 -4.834 1.00 0.00 C ATOM 213 OG1 THR A 16 6.909 -21.333 -4.651 1.00 0.00 O ATOM 214 CG2 THR A 16 8.633 -20.072 -3.500 1.00 0.00 C ATOM 0 H THR A 16 7.537 -20.860 -7.361 1.00 0.00 H new ATOM 0 HA THR A 16 7.320 -18.760 -5.343 1.00 0.00 H new ATOM 0 HB THR A 16 8.879 -21.350 -5.220 1.00 0.00 H new ATOM 0 HG1 THR A 16 7.036 -22.069 -4.017 1.00 0.00 H new ATOM 0 HG21 THR A 16 8.770 -20.883 -2.785 1.00 0.00 H new ATOM 0 HG22 THR A 16 9.582 -19.557 -3.651 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.896 -19.368 -3.114 1.00 0.00 H new ATOM 222 N HIS A 17 9.785 -19.217 -7.406 1.00 0.00 N ATOM 223 CA HIS A 17 11.100 -18.745 -7.796 1.00 0.00 C ATOM 224 C HIS A 17 10.927 -17.449 -8.548 1.00 0.00 C ATOM 225 O HIS A 17 11.890 -16.899 -9.078 1.00 0.00 O ATOM 226 CB HIS A 17 11.849 -19.726 -8.715 1.00 0.00 C ATOM 227 CG HIS A 17 12.091 -21.067 -8.081 1.00 0.00 C ATOM 228 ND1 HIS A 17 11.591 -22.222 -8.679 1.00 0.00 N ATOM 229 CD2 HIS A 17 12.764 -21.381 -6.937 1.00 0.00 C ATOM 230 CE1 HIS A 17 11.979 -23.198 -7.874 1.00 0.00 C ATOM 231 NE2 HIS A 17 12.685 -22.743 -6.816 1.00 0.00 N ATOM 0 H HIS A 17 9.272 -19.725 -8.127 1.00 0.00 H new ATOM 0 HA HIS A 17 11.688 -18.631 -6.886 1.00 0.00 H new ATOM 0 HB2 HIS A 17 11.276 -19.863 -9.632 1.00 0.00 H new ATOM 0 HB3 HIS A 17 12.806 -19.288 -8.999 1.00 0.00 H new ATOM 0 HD2 HIS A 17 13.258 -20.696 -6.264 1.00 0.00 H new ATOM 0 HE1 HIS A 17 11.756 -24.241 -8.044 1.00 0.00 H new ATOM 0 HE2 HIS A 17 13.085 -23.308 -6.067 1.00 0.00 H new ATOM 239 N ARG A 18 9.680 -16.929 -8.608 1.00 0.00 N ATOM 240 CA ARG A 18 9.454 -15.689 -9.321 1.00 0.00 C ATOM 241 C ARG A 18 8.607 -14.794 -8.444 1.00 0.00 C ATOM 242 O ARG A 18 8.380 -13.631 -8.770 1.00 0.00 O ATOM 243 CB ARG A 18 8.714 -15.883 -10.647 1.00 0.00 C ATOM 244 CG ARG A 18 9.606 -16.485 -11.737 1.00 0.00 C ATOM 245 CD ARG A 18 10.479 -15.433 -12.433 1.00 0.00 C ATOM 246 NE ARG A 18 9.599 -14.586 -13.289 1.00 0.00 N ATOM 247 CZ ARG A 18 10.139 -13.596 -14.060 1.00 0.00 C ATOM 248 NH1 ARG A 18 11.487 -13.383 -14.050 1.00 0.00 N ATOM 249 NH2 ARG A 18 9.331 -12.822 -14.840 1.00 0.00 N ATOM 0 H ARG A 18 8.852 -17.345 -8.181 1.00 0.00 H new ATOM 0 HA ARG A 18 10.430 -15.259 -9.548 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.854 -16.533 -10.487 1.00 0.00 H new ATOM 0 HB3 ARG A 18 8.329 -14.922 -10.988 1.00 0.00 H new ATOM 0 HG2 ARG A 18 10.246 -17.249 -11.296 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.981 -16.982 -12.479 1.00 0.00 H new ATOM 0 HD2 ARG A 18 10.995 -14.819 -11.695 1.00 0.00 H new ATOM 0 HD3 ARG A 18 11.246 -15.916 -13.038 1.00 0.00 H new ATOM 0 HE ARG A 18 8.592 -14.746 -13.299 1.00 0.00 H new ATOM 0 HH11 ARG A 18 12.091 -13.963 -13.467 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.891 -12.644 -14.625 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.324 -12.982 -14.848 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.734 -12.083 -15.416 1.00 0.00 H new ATOM 263 N LYS A 19 8.119 -15.329 -7.300 1.00 0.00 N ATOM 264 CA LYS A 19 7.295 -14.527 -6.422 1.00 0.00 C ATOM 265 C LYS A 19 8.191 -13.506 -5.761 1.00 0.00 C ATOM 266 O LYS A 19 7.731 -12.463 -5.309 1.00 0.00 O ATOM 267 CB LYS A 19 6.607 -15.342 -5.313 1.00 0.00 C ATOM 268 CG LYS A 19 7.579 -15.800 -4.225 1.00 0.00 C ATOM 269 CD LYS A 19 6.897 -16.645 -3.159 1.00 0.00 C ATOM 270 CE LYS A 19 7.788 -16.885 -1.938 1.00 0.00 C ATOM 271 NZ LYS A 19 7.075 -17.701 -0.930 1.00 0.00 N ATOM 0 H LYS A 19 8.285 -16.285 -6.987 1.00 0.00 H new ATOM 0 HA LYS A 19 6.508 -14.078 -7.028 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.820 -14.739 -4.860 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.126 -16.215 -5.755 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.385 -16.375 -4.680 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.034 -14.927 -3.757 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.978 -16.151 -2.842 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.611 -17.605 -3.590 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.704 -17.391 -2.243 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.081 -15.931 -1.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.693 -17.855 -0.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.213 -17.204 -0.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.817 -18.619 -1.346 1.00 0.00 H new ATOM 285 N GLN A 20 9.505 -13.804 -5.691 1.00 0.00 N ATOM 286 CA GLN A 20 10.426 -12.879 -5.068 1.00 0.00 C ATOM 287 C GLN A 20 10.547 -11.675 -5.972 1.00 0.00 C ATOM 288 O GLN A 20 10.570 -10.537 -5.508 1.00 0.00 O ATOM 289 CB GLN A 20 11.836 -13.465 -4.865 1.00 0.00 C ATOM 290 CG GLN A 20 11.867 -14.560 -3.789 1.00 0.00 C ATOM 291 CD GLN A 20 13.245 -15.205 -3.802 1.00 0.00 C ATOM 292 OE1 GLN A 20 13.917 -15.241 -4.827 1.00 0.00 O ATOM 293 NE2 GLN A 20 13.680 -15.729 -2.629 1.00 0.00 N ATOM 0 H GLN A 20 9.927 -14.659 -6.053 1.00 0.00 H new ATOM 0 HA GLN A 20 10.032 -12.634 -4.082 1.00 0.00 H new ATOM 0 HB2 GLN A 20 12.194 -13.877 -5.808 1.00 0.00 H new ATOM 0 HB3 GLN A 20 12.522 -12.665 -4.585 1.00 0.00 H new ATOM 0 HG2 GLN A 20 11.657 -14.134 -2.808 1.00 0.00 H new ATOM 0 HG3 GLN A 20 11.097 -15.306 -3.984 1.00 0.00 H new ATOM 0 HE21 GLN A 20 13.090 -15.679 -1.798 1.00 0.00 H new ATOM 0 HE22 GLN A 20 14.597 -16.173 -2.578 1.00 0.00 H new ATOM 302 N GLY A 21 10.628 -11.917 -7.301 1.00 0.00 N ATOM 303 CA GLY A 21 10.753 -10.816 -8.233 1.00 0.00 C ATOM 304 C GLY A 21 9.415 -10.139 -8.321 1.00 0.00 C ATOM 305 O GLY A 21 9.323 -8.912 -8.269 1.00 0.00 O ATOM 0 H GLY A 21 10.608 -12.844 -7.725 1.00 0.00 H new ATOM 0 HA2 GLY A 21 11.516 -10.114 -7.896 1.00 0.00 H new ATOM 0 HA3 GLY A 21 11.064 -11.178 -9.213 1.00 0.00 H new ATOM 309 N CYS A 22 8.339 -10.942 -8.456 1.00 0.00 N ATOM 310 CA CYS A 22 7.015 -10.371 -8.557 1.00 0.00 C ATOM 311 C CYS A 22 6.299 -10.692 -7.292 1.00 0.00 C ATOM 312 O CYS A 22 5.616 -11.706 -7.192 1.00 0.00 O ATOM 313 CB CYS A 22 6.196 -10.942 -9.721 1.00 0.00 C ATOM 314 SG CYS A 22 6.925 -10.497 -11.315 1.00 0.00 S ATOM 0 H CYS A 22 8.375 -11.961 -8.495 1.00 0.00 H new ATOM 0 HA CYS A 22 7.123 -9.301 -8.732 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.142 -12.027 -9.633 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.174 -10.567 -9.668 1.00 0.00 H new ATOM 319 N GLN A 23 6.437 -9.811 -6.288 1.00 0.00 N ATOM 320 CA GLN A 23 5.785 -10.044 -5.023 1.00 0.00 C ATOM 321 C GLN A 23 4.550 -9.176 -4.981 1.00 0.00 C ATOM 322 O GLN A 23 3.576 -9.495 -4.303 1.00 0.00 O ATOM 323 CB GLN A 23 6.671 -9.680 -3.815 1.00 0.00 C ATOM 324 CG GLN A 23 6.597 -8.190 -3.449 1.00 0.00 C ATOM 325 CD GLN A 23 7.813 -7.843 -2.609 1.00 0.00 C ATOM 326 OE1 GLN A 23 7.764 -7.869 -1.385 1.00 0.00 O ATOM 327 NE2 GLN A 23 8.939 -7.509 -3.286 1.00 0.00 N ATOM 0 H GLN A 23 6.986 -8.953 -6.340 1.00 0.00 H new ATOM 0 HA GLN A 23 5.556 -11.107 -4.951 1.00 0.00 H new ATOM 0 HB2 GLN A 23 6.367 -10.276 -2.955 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.705 -9.944 -4.036 1.00 0.00 H new ATOM 0 HG2 GLN A 23 6.572 -7.579 -4.351 1.00 0.00 H new ATOM 0 HG3 GLN A 23 5.681 -7.980 -2.896 1.00 0.00 H new ATOM 0 HE21 GLN A 23 8.937 -7.500 -4.306 1.00 0.00 H new ATOM 0 HE22 GLN A 23 9.788 -7.267 -2.775 1.00 0.00 H new ATOM 336 N LYS A 24 4.579 -8.050 -5.721 1.00 0.00 N ATOM 337 CA LYS A 24 3.441 -7.150 -5.734 1.00 0.00 C ATOM 338 C LYS A 24 2.327 -7.821 -6.499 1.00 0.00 C ATOM 339 O LYS A 24 1.157 -7.704 -6.142 1.00 0.00 O ATOM 340 CB LYS A 24 3.739 -5.805 -6.419 1.00 0.00 C ATOM 341 CG LYS A 24 2.546 -4.848 -6.382 1.00 0.00 C ATOM 342 CD LYS A 24 2.847 -3.509 -7.060 1.00 0.00 C ATOM 343 CE LYS A 24 1.665 -2.538 -6.995 1.00 0.00 C ATOM 344 NZ LYS A 24 0.508 -3.080 -7.741 1.00 0.00 N ATOM 0 H LYS A 24 5.366 -7.758 -6.301 1.00 0.00 H new ATOM 0 HA LYS A 24 3.178 -6.940 -4.697 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.593 -5.334 -5.931 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.024 -5.985 -7.456 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.693 -5.317 -6.873 1.00 0.00 H new ATOM 0 HG3 LYS A 24 2.259 -4.670 -5.346 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.715 -3.052 -6.584 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.111 -3.685 -8.103 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.386 -2.364 -5.956 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.955 -1.574 -7.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.215 -2.340 -7.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.819 -3.397 -8.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.105 -3.885 -7.220 1.00 0.00 H new ATOM 358 N THR A 25 2.682 -8.546 -7.578 1.00 0.00 N ATOM 359 CA THR A 25 1.663 -9.201 -8.381 1.00 0.00 C ATOM 360 C THR A 25 1.243 -10.454 -7.658 1.00 0.00 C ATOM 361 O THR A 25 0.162 -10.988 -7.898 1.00 0.00 O ATOM 362 CB THR A 25 2.150 -9.594 -9.770 1.00 0.00 C ATOM 363 OG1 THR A 25 1.070 -9.543 -10.697 1.00 0.00 O ATOM 364 CG2 THR A 25 2.736 -11.018 -9.717 1.00 0.00 C ATOM 0 H THR A 25 3.641 -8.684 -7.897 1.00 0.00 H new ATOM 0 HA THR A 25 0.843 -8.495 -8.514 1.00 0.00 H new ATOM 0 HB THR A 25 2.922 -8.897 -10.097 1.00 0.00 H new ATOM 0 HG1 THR A 25 1.391 -9.795 -11.588 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.086 -11.304 -10.709 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.571 -11.042 -9.016 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.966 -11.716 -9.388 1.00 0.00 H new ATOM 372 N CYS A 26 2.103 -10.946 -6.751 1.00 0.00 N ATOM 373 CA CYS A 26 1.777 -12.146 -6.022 1.00 0.00 C ATOM 374 C CYS A 26 0.830 -11.749 -4.910 1.00 0.00 C ATOM 375 O CYS A 26 -0.085 -12.489 -4.565 1.00 0.00 O ATOM 376 CB CYS A 26 3.012 -12.825 -5.395 1.00 0.00 C ATOM 377 SG CYS A 26 2.781 -14.636 -5.189 1.00 0.00 S ATOM 0 H CYS A 26 3.005 -10.530 -6.520 1.00 0.00 H new ATOM 0 HA CYS A 26 1.338 -12.862 -6.717 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.883 -12.641 -6.023 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.218 -12.374 -4.424 1.00 0.00 H new ATOM 382 N GLY A 27 1.047 -10.546 -4.326 1.00 0.00 N ATOM 383 CA GLY A 27 0.180 -10.091 -3.257 1.00 0.00 C ATOM 384 C GLY A 27 0.880 -10.369 -1.961 1.00 0.00 C ATOM 385 O GLY A 27 0.271 -10.331 -0.895 1.00 0.00 O ATOM 0 H GLY A 27 1.797 -9.903 -4.580 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -0.029 -9.026 -3.359 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.779 -10.609 -3.294 1.00 0.00 H new ATOM 389 N LEU A 28 2.198 -10.662 -2.033 1.00 0.00 N ATOM 390 CA LEU A 28 2.949 -10.943 -0.827 1.00 0.00 C ATOM 391 C LEU A 28 2.972 -9.681 -0.012 1.00 0.00 C ATOM 392 O LEU A 28 2.868 -9.715 1.213 1.00 0.00 O ATOM 393 CB LEU A 28 4.408 -11.358 -1.098 1.00 0.00 C ATOM 394 CG LEU A 28 4.516 -12.746 -1.742 1.00 0.00 C ATOM 395 CD1 LEU A 28 5.945 -13.023 -2.235 1.00 0.00 C ATOM 396 CD2 LEU A 28 4.034 -13.849 -0.784 1.00 0.00 C ATOM 0 H LEU A 28 2.737 -10.705 -2.898 1.00 0.00 H new ATOM 0 HA LEU A 28 2.465 -11.777 -0.319 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.876 -10.621 -1.751 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.964 -11.352 -0.160 1.00 0.00 H new ATOM 0 HG LEU A 28 3.858 -12.755 -2.611 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.988 -14.014 -2.686 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.226 -12.274 -2.976 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.636 -12.977 -1.393 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.124 -14.820 -1.272 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.644 -13.839 0.119 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.992 -13.671 -0.519 1.00 0.00 H new ATOM 408 N CYS A 29 3.115 -8.528 -0.691 1.00 0.00 N ATOM 409 CA CYS A 29 3.149 -7.272 0.015 1.00 0.00 C ATOM 410 C CYS A 29 2.611 -6.206 -0.942 1.00 0.00 C ATOM 411 O CYS A 29 1.632 -5.510 -0.562 1.00 0.00 O ATOM 412 CB CYS A 29 4.570 -6.852 0.450 1.00 0.00 C ATOM 413 SG CYS A 29 4.563 -5.238 1.287 1.00 0.00 S ATOM 414 OXT CYS A 29 3.175 -6.079 -2.063 1.00 0.00 O ATOM 0 H CYS A 29 3.206 -8.458 -1.705 1.00 0.00 H new ATOM 0 HA CYS A 29 2.555 -7.378 0.923 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.985 -7.607 1.118 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.220 -6.807 -0.424 1.00 0.00 H new ATOM 0 HG CYS A 29 5.775 -4.925 1.637 1.00 0.00 H new