USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 227 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 1 ALA N :NH3+ 139:sc= 0.00304 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl -175:sc= 0 (180deg=-0.0556) USER MOD Single : A 10 GLN : amide:sc= -1.57 K(o=-1.6,f=-2.8) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.125 X(o=-0.13,f=-0.62) USER MOD Single : A 18 LYS NZ :NH3+ -132:sc= -0.0037 (180deg=-0.1) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc=-0.00317 X(o=-0.0032,f=-0.2) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.329 0.000 0.000 1.00 0.00 N ATOM 2 CA ALA A 1 2.093 -0.001 -1.241 1.00 0.00 C ATOM 3 C ALA A 1 3.352 -0.851 -1.110 1.00 0.00 C ATOM 4 O ALA A 1 4.076 -0.757 -0.118 1.00 0.00 O ATOM 5 CB ALA A 1 2.453 1.422 -1.641 1.00 0.00 C ATOM 0 H1 ALA A 1 0.969 0.958 0.185 1.00 0.00 H new ATOM 0 H2 ALA A 1 0.530 -0.660 -0.084 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.942 -0.297 0.785 1.00 0.00 H new ATOM 0 HA ALA A 1 1.471 -0.439 -2.021 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.023 1.406 -2.570 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.541 2.001 -1.786 1.00 0.00 H new ATOM 0 HB3 ALA A 1 3.053 1.880 -0.855 1.00 0.00 H new ATOM 11 N ASP A 2 3.608 -1.680 -2.116 1.00 0.00 N ATOM 12 CA ASP A 2 4.781 -2.547 -2.113 1.00 0.00 C ATOM 13 C ASP A 2 6.060 -1.730 -2.265 1.00 0.00 C ATOM 14 O ASP A 2 7.090 -2.055 -1.672 1.00 0.00 O ATOM 15 CB ASP A 2 4.683 -3.578 -3.239 1.00 0.00 C ATOM 16 CG ASP A 2 3.653 -4.652 -2.951 1.00 0.00 C ATOM 17 OD1 ASP A 2 2.472 -4.452 -3.305 1.00 0.00 O ATOM 18 OD2 ASP A 2 4.028 -5.694 -2.374 1.00 0.00 O ATOM 0 H ASP A 2 3.019 -1.770 -2.944 1.00 0.00 H new ATOM 0 HA ASP A 2 4.815 -3.068 -1.156 1.00 0.00 H new ATOM 0 HB2 ASP A 2 4.426 -3.072 -4.170 1.00 0.00 H new ATOM 0 HB3 ASP A 2 5.657 -4.043 -3.388 1.00 0.00 H new ATOM 23 N ASP A 3 5.988 -0.670 -3.062 1.00 0.00 N ATOM 24 CA ASP A 3 7.141 0.194 -3.292 1.00 0.00 C ATOM 25 C ASP A 3 7.432 1.050 -2.063 1.00 0.00 C ATOM 26 O ASP A 3 8.590 1.318 -1.741 1.00 0.00 O ATOM 27 CB ASP A 3 6.899 1.089 -4.508 1.00 0.00 C ATOM 28 CG ASP A 3 8.153 1.820 -4.947 1.00 0.00 C ATOM 29 OD1 ASP A 3 9.156 1.143 -5.259 1.00 0.00 O ATOM 30 OD2 ASP A 3 8.132 3.068 -4.979 1.00 0.00 O ATOM 0 H ASP A 3 5.144 -0.388 -3.560 1.00 0.00 H new ATOM 0 HA ASP A 3 8.007 -0.439 -3.484 1.00 0.00 H new ATOM 0 HB2 ASP A 3 6.527 0.482 -5.334 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.122 1.816 -4.272 1.00 0.00 H new ATOM 35 N ARG A 4 6.374 1.477 -1.382 1.00 0.00 N ATOM 36 CA ARG A 4 6.516 2.305 -0.191 1.00 0.00 C ATOM 37 C ARG A 4 7.328 1.582 0.880 1.00 0.00 C ATOM 38 O ARG A 4 8.359 2.079 1.333 1.00 0.00 O ATOM 39 CB ARG A 4 5.140 2.679 0.363 1.00 0.00 C ATOM 40 CG ARG A 4 5.189 3.733 1.458 1.00 0.00 C ATOM 41 CD ARG A 4 3.794 4.152 1.891 1.00 0.00 C ATOM 42 NE ARG A 4 3.806 4.852 3.173 1.00 0.00 N ATOM 43 CZ ARG A 4 4.174 6.120 3.314 1.00 0.00 C ATOM 44 NH1 ARG A 4 4.557 6.824 2.259 1.00 0.00 N ATOM 45 NH2 ARG A 4 4.158 6.687 4.514 1.00 0.00 N ATOM 0 H ARG A 4 5.409 1.263 -1.635 1.00 0.00 H new ATOM 0 HA ARG A 4 7.046 3.215 -0.473 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.516 3.044 -0.453 1.00 0.00 H new ATOM 0 HB3 ARG A 4 4.660 1.782 0.755 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.735 3.342 2.316 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.737 4.605 1.101 1.00 0.00 H new ATOM 0 HD2 ARG A 4 3.357 4.798 1.129 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.157 3.270 1.965 1.00 0.00 H new ATOM 0 HE ARG A 4 3.516 4.339 4.005 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.570 6.392 1.335 1.00 0.00 H new ATOM 0 HH12 ARG A 4 4.839 7.798 2.371 1.00 0.00 H new ATOM 0 HH21 ARG A 4 3.863 6.149 5.329 1.00 0.00 H new ATOM 0 HH22 ARG A 4 4.441 7.661 4.622 1.00 0.00 H new ATOM 59 N CYS A 5 6.855 0.407 1.281 1.00 0.00 N ATOM 60 CA CYS A 5 7.536 -0.385 2.298 1.00 0.00 C ATOM 61 C CYS A 5 8.902 -0.849 1.803 1.00 0.00 C ATOM 62 O CYS A 5 9.861 -0.923 2.572 1.00 0.00 O ATOM 63 CB CYS A 5 6.684 -1.595 2.687 1.00 0.00 C ATOM 64 SG CYS A 5 6.206 -2.650 1.281 1.00 0.00 S ATOM 0 H CYS A 5 6.002 -0.018 0.917 1.00 0.00 H new ATOM 0 HA CYS A 5 7.683 0.245 3.175 1.00 0.00 H new ATOM 0 HB2 CYS A 5 7.236 -2.198 3.409 1.00 0.00 H new ATOM 0 HB3 CYS A 5 5.782 -1.245 3.188 1.00 0.00 H new ATOM 69 N TYR A 6 8.983 -1.160 0.514 1.00 0.00 N ATOM 70 CA TYR A 6 10.231 -1.619 -0.084 1.00 0.00 C ATOM 71 C TYR A 6 11.288 -0.519 -0.050 1.00 0.00 C ATOM 72 O TYR A 6 12.476 -0.790 0.130 1.00 0.00 O ATOM 73 CB TYR A 6 9.994 -2.069 -1.527 1.00 0.00 C ATOM 74 CG TYR A 6 11.269 -2.322 -2.299 1.00 0.00 C ATOM 75 CD1 TYR A 6 12.215 -3.229 -1.839 1.00 0.00 C ATOM 76 CD2 TYR A 6 11.528 -1.652 -3.489 1.00 0.00 C ATOM 77 CE1 TYR A 6 13.382 -3.463 -2.541 1.00 0.00 C ATOM 78 CE2 TYR A 6 12.691 -1.881 -4.198 1.00 0.00 C ATOM 79 CZ TYR A 6 13.615 -2.787 -3.721 1.00 0.00 C ATOM 80 OH TYR A 6 14.775 -3.016 -4.424 1.00 0.00 O ATOM 0 H TYR A 6 8.199 -1.103 -0.137 1.00 0.00 H new ATOM 0 HA TYR A 6 10.594 -2.465 0.499 1.00 0.00 H new ATOM 0 HB2 TYR A 6 9.396 -2.980 -1.521 1.00 0.00 H new ATOM 0 HB3 TYR A 6 9.410 -1.308 -2.045 1.00 0.00 H new ATOM 0 HD1 TYR A 6 12.035 -3.761 -0.916 1.00 0.00 H new ATOM 0 HD2 TYR A 6 10.808 -0.941 -3.865 1.00 0.00 H new ATOM 0 HE1 TYR A 6 14.107 -4.171 -2.168 1.00 0.00 H new ATOM 0 HE2 TYR A 6 12.876 -1.353 -5.122 1.00 0.00 H new ATOM 0 HH TYR A 6 14.783 -2.461 -5.232 1.00 0.00 H new ATOM 90 N ARG A 7 10.847 0.722 -0.224 1.00 0.00 N ATOM 91 CA ARG A 7 11.754 1.864 -0.214 1.00 0.00 C ATOM 92 C ARG A 7 12.579 1.891 1.069 1.00 0.00 C ATOM 93 O ARG A 7 13.746 2.283 1.060 1.00 0.00 O ATOM 94 CB ARG A 7 10.968 3.168 -0.356 1.00 0.00 C ATOM 95 CG ARG A 7 10.952 3.718 -1.773 1.00 0.00 C ATOM 96 CD ARG A 7 9.891 4.795 -1.940 1.00 0.00 C ATOM 97 NE ARG A 7 10.422 6.131 -1.680 1.00 0.00 N ATOM 98 CZ ARG A 7 11.174 6.804 -2.544 1.00 0.00 C ATOM 99 NH1 ARG A 7 11.481 6.270 -3.718 1.00 0.00 N ATOM 100 NH2 ARG A 7 11.619 8.015 -2.235 1.00 0.00 N ATOM 0 H ARG A 7 9.867 0.963 -0.374 1.00 0.00 H new ATOM 0 HA ARG A 7 12.434 1.764 -1.060 1.00 0.00 H new ATOM 0 HB2 ARG A 7 9.942 3.001 -0.028 1.00 0.00 H new ATOM 0 HB3 ARG A 7 11.398 3.916 0.310 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.932 4.130 -2.016 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.763 2.908 -2.477 1.00 0.00 H new ATOM 0 HD2 ARG A 7 9.490 4.755 -2.953 1.00 0.00 H new ATOM 0 HD3 ARG A 7 9.062 4.596 -1.261 1.00 0.00 H new ATOM 0 HE ARG A 7 10.203 6.571 -0.786 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.140 5.340 -3.960 1.00 0.00 H new ATOM 0 HH12 ARG A 7 12.059 6.789 -4.379 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.384 8.430 -1.333 1.00 0.00 H new ATOM 0 HH22 ARG A 7 12.196 8.531 -2.899 1.00 0.00 H new ATOM 114 N MET A 8 11.964 1.474 2.171 1.00 0.00 N ATOM 115 CA MET A 8 12.642 1.451 3.462 1.00 0.00 C ATOM 116 C MET A 8 13.764 0.418 3.468 1.00 0.00 C ATOM 117 O MET A 8 14.788 0.602 4.127 1.00 0.00 O ATOM 118 CB MET A 8 11.644 1.145 4.580 1.00 0.00 C ATOM 119 CG MET A 8 12.203 1.378 5.974 1.00 0.00 C ATOM 120 SD MET A 8 11.203 0.608 7.262 1.00 0.00 S ATOM 121 CE MET A 8 9.688 1.554 7.125 1.00 0.00 C ATOM 0 H MET A 8 10.998 1.148 2.196 1.00 0.00 H new ATOM 0 HA MET A 8 13.078 2.435 3.634 1.00 0.00 H new ATOM 0 HB2 MET A 8 10.758 1.765 4.445 1.00 0.00 H new ATOM 0 HB3 MET A 8 11.323 0.107 4.495 1.00 0.00 H new ATOM 0 HG2 MET A 8 13.218 0.985 6.024 1.00 0.00 H new ATOM 0 HG3 MET A 8 12.267 2.450 6.161 1.00 0.00 H new ATOM 0 HE1 MET A 8 9.000 1.256 7.916 1.00 0.00 H new ATOM 0 HE2 MET A 8 9.913 2.616 7.220 1.00 0.00 H new ATOM 0 HE3 MET A 8 9.228 1.366 6.155 1.00 0.00 H new ATOM 131 N CYS A 9 13.564 -0.670 2.732 1.00 0.00 N ATOM 132 CA CYS A 9 14.559 -1.734 2.653 1.00 0.00 C ATOM 133 C CYS A 9 15.837 -1.235 1.986 1.00 0.00 C ATOM 134 O CYS A 9 16.939 -1.646 2.349 1.00 0.00 O ATOM 135 CB CYS A 9 13.998 -2.928 1.878 1.00 0.00 C ATOM 136 SG CYS A 9 12.341 -3.455 2.420 1.00 0.00 S ATOM 0 H CYS A 9 12.722 -0.839 2.182 1.00 0.00 H new ATOM 0 HA CYS A 9 14.800 -2.049 3.668 1.00 0.00 H new ATOM 0 HB2 CYS A 9 13.958 -2.674 0.819 1.00 0.00 H new ATOM 0 HB3 CYS A 9 14.685 -3.768 1.978 1.00 0.00 H new ATOM 141 N GLN A 10 15.681 -0.346 1.010 1.00 0.00 N ATOM 142 CA GLN A 10 16.823 0.208 0.292 1.00 0.00 C ATOM 143 C GLN A 10 17.821 0.836 1.260 1.00 0.00 C ATOM 144 O GLN A 10 19.011 0.936 0.960 1.00 0.00 O ATOM 145 CB GLN A 10 16.355 1.251 -0.725 1.00 0.00 C ATOM 146 CG GLN A 10 16.135 0.685 -2.118 1.00 0.00 C ATOM 147 CD GLN A 10 14.725 0.164 -2.320 1.00 0.00 C ATOM 148 OE1 GLN A 10 14.323 -0.825 -1.707 1.00 0.00 O ATOM 149 NE2 GLN A 10 13.967 0.828 -3.184 1.00 0.00 N ATOM 0 H GLN A 10 14.776 0.006 0.699 1.00 0.00 H new ATOM 0 HA GLN A 10 17.319 -0.606 -0.236 1.00 0.00 H new ATOM 0 HB2 GLN A 10 15.426 1.699 -0.373 1.00 0.00 H new ATOM 0 HB3 GLN A 10 17.094 2.051 -0.779 1.00 0.00 H new ATOM 0 HG2 GLN A 10 16.342 1.459 -2.857 1.00 0.00 H new ATOM 0 HG3 GLN A 10 16.846 -0.123 -2.294 1.00 0.00 H new ATOM 0 HE21 GLN A 10 14.342 1.643 -3.670 1.00 0.00 H new ATOM 0 HE22 GLN A 10 13.010 0.523 -3.362 1.00 0.00 H new ATOM 158 N ARG A 11 17.328 1.257 2.420 1.00 0.00 N ATOM 159 CA ARG A 11 18.177 1.877 3.430 1.00 0.00 C ATOM 160 C ARG A 11 19.223 0.890 3.941 1.00 0.00 C ATOM 161 O ARG A 11 20.284 1.288 4.423 1.00 0.00 O ATOM 162 CB ARG A 11 17.329 2.387 4.597 1.00 0.00 C ATOM 163 CG ARG A 11 18.150 2.896 5.770 1.00 0.00 C ATOM 164 CD ARG A 11 17.317 3.769 6.696 1.00 0.00 C ATOM 165 NE ARG A 11 18.149 4.630 7.531 1.00 0.00 N ATOM 166 CZ ARG A 11 17.659 5.506 8.401 1.00 0.00 C ATOM 167 NH1 ARG A 11 16.348 5.636 8.549 1.00 0.00 N ATOM 168 NH2 ARG A 11 18.481 6.255 9.126 1.00 0.00 N ATOM 0 H ARG A 11 16.346 1.180 2.684 1.00 0.00 H new ATOM 0 HA ARG A 11 18.692 2.720 2.968 1.00 0.00 H new ATOM 0 HB2 ARG A 11 16.682 3.189 4.242 1.00 0.00 H new ATOM 0 HB3 ARG A 11 16.679 1.583 4.941 1.00 0.00 H new ATOM 0 HG2 ARG A 11 18.551 2.051 6.329 1.00 0.00 H new ATOM 0 HG3 ARG A 11 19.002 3.466 5.399 1.00 0.00 H new ATOM 0 HD2 ARG A 11 16.640 4.384 6.103 1.00 0.00 H new ATOM 0 HD3 ARG A 11 16.698 3.136 7.332 1.00 0.00 H new ATOM 0 HE ARG A 11 19.162 4.555 7.441 1.00 0.00 H new ATOM 0 HH11 ARG A 11 15.713 5.063 7.994 1.00 0.00 H new ATOM 0 HH12 ARG A 11 15.975 6.309 9.218 1.00 0.00 H new ATOM 0 HH21 ARG A 11 19.490 6.158 9.015 1.00 0.00 H new ATOM 0 HH22 ARG A 11 18.103 6.927 9.794 1.00 0.00 H new ATOM 182 N TYR A 12 18.916 -0.397 3.833 1.00 0.00 N ATOM 183 CA TYR A 12 19.827 -1.441 4.287 1.00 0.00 C ATOM 184 C TYR A 12 20.867 -1.759 3.217 1.00 0.00 C ATOM 185 O TYR A 12 20.527 -2.045 2.069 1.00 0.00 O ATOM 186 CB TYR A 12 19.048 -2.707 4.648 1.00 0.00 C ATOM 187 CG TYR A 12 17.831 -2.444 5.506 1.00 0.00 C ATOM 188 CD1 TYR A 12 16.648 -3.145 5.302 1.00 0.00 C ATOM 189 CD2 TYR A 12 17.863 -1.494 6.520 1.00 0.00 C ATOM 190 CE1 TYR A 12 15.534 -2.908 6.083 1.00 0.00 C ATOM 191 CE2 TYR A 12 16.753 -1.252 7.307 1.00 0.00 C ATOM 192 CZ TYR A 12 15.591 -1.961 7.084 1.00 0.00 C ATOM 193 OH TYR A 12 14.484 -1.721 7.865 1.00 0.00 O ATOM 0 H TYR A 12 18.043 -0.743 3.435 1.00 0.00 H new ATOM 0 HA TYR A 12 20.344 -1.075 5.174 1.00 0.00 H new ATOM 0 HB2 TYR A 12 18.735 -3.205 3.730 1.00 0.00 H new ATOM 0 HB3 TYR A 12 19.711 -3.394 5.173 1.00 0.00 H new ATOM 0 HD1 TYR A 12 16.599 -3.888 4.519 1.00 0.00 H new ATOM 0 HD2 TYR A 12 18.771 -0.936 6.696 1.00 0.00 H new ATOM 0 HE1 TYR A 12 14.623 -3.461 5.911 1.00 0.00 H new ATOM 0 HE2 TYR A 12 16.795 -0.512 8.092 1.00 0.00 H new ATOM 0 HH TYR A 12 14.693 -1.026 8.523 1.00 0.00 H new ATOM 203 N HIS A 13 22.138 -1.708 3.603 1.00 0.00 N ATOM 204 CA HIS A 13 23.230 -1.992 2.678 1.00 0.00 C ATOM 205 C HIS A 13 23.343 -3.490 2.414 1.00 0.00 C ATOM 206 O HIS A 13 23.799 -3.910 1.350 1.00 0.00 O ATOM 207 CB HIS A 13 24.550 -1.459 3.236 1.00 0.00 C ATOM 208 CG HIS A 13 24.609 0.035 3.313 1.00 0.00 C ATOM 209 ND1 HIS A 13 23.728 0.786 4.062 1.00 0.00 N ATOM 210 CD2 HIS A 13 25.452 0.919 2.729 1.00 0.00 C ATOM 211 CE1 HIS A 13 24.025 2.067 3.935 1.00 0.00 C ATOM 212 NE2 HIS A 13 25.068 2.175 3.132 1.00 0.00 N ATOM 0 H HIS A 13 22.437 -1.473 4.549 1.00 0.00 H new ATOM 0 HA HIS A 13 23.014 -1.491 1.735 1.00 0.00 H new ATOM 0 HB2 HIS A 13 24.707 -1.872 4.232 1.00 0.00 H new ATOM 0 HB3 HIS A 13 25.369 -1.815 2.611 1.00 0.00 H new ATOM 0 HD2 HIS A 13 26.273 0.681 2.069 1.00 0.00 H new ATOM 0 HE1 HIS A 13 23.504 2.886 4.407 1.00 0.00 H new ATOM 0 HE2 HIS A 13 25.516 3.049 2.856 1.00 0.00 H new ATOM 220 N ASP A 14 22.925 -4.290 3.388 1.00 0.00 N ATOM 221 CA ASP A 14 22.979 -5.742 3.261 1.00 0.00 C ATOM 222 C ASP A 14 21.896 -6.245 2.312 1.00 0.00 C ATOM 223 O ASP A 14 20.710 -6.228 2.642 1.00 0.00 O ATOM 224 CB ASP A 14 22.820 -6.402 4.632 1.00 0.00 C ATOM 225 CG ASP A 14 24.064 -7.154 5.061 1.00 0.00 C ATOM 226 OD1 ASP A 14 24.241 -8.310 4.622 1.00 0.00 O ATOM 227 OD2 ASP A 14 24.863 -6.585 5.835 1.00 0.00 O ATOM 0 H ASP A 14 22.545 -3.958 4.274 1.00 0.00 H new ATOM 0 HA ASP A 14 23.952 -6.010 2.848 1.00 0.00 H new ATOM 0 HB2 ASP A 14 22.586 -5.639 5.374 1.00 0.00 H new ATOM 0 HB3 ASP A 14 21.975 -7.090 4.605 1.00 0.00 H new ATOM 232 N ARG A 15 22.312 -6.691 1.131 1.00 0.00 N ATOM 233 CA ARG A 15 21.377 -7.197 0.133 1.00 0.00 C ATOM 234 C ARG A 15 20.458 -8.255 0.736 1.00 0.00 C ATOM 235 O ARG A 15 19.281 -8.340 0.386 1.00 0.00 O ATOM 236 CB ARG A 15 22.138 -7.785 -1.057 1.00 0.00 C ATOM 237 CG ARG A 15 21.292 -7.921 -2.313 1.00 0.00 C ATOM 238 CD ARG A 15 22.157 -8.095 -3.551 1.00 0.00 C ATOM 239 NE ARG A 15 22.725 -6.828 -4.005 1.00 0.00 N ATOM 240 CZ ARG A 15 23.731 -6.740 -4.868 1.00 0.00 C ATOM 241 NH1 ARG A 15 24.277 -7.839 -5.369 1.00 0.00 N ATOM 242 NH2 ARG A 15 24.192 -5.550 -5.232 1.00 0.00 N ATOM 0 H ARG A 15 23.290 -6.712 0.842 1.00 0.00 H new ATOM 0 HA ARG A 15 20.765 -6.363 -0.211 1.00 0.00 H new ATOM 0 HB2 ARG A 15 22.999 -7.153 -1.275 1.00 0.00 H new ATOM 0 HB3 ARG A 15 22.525 -8.766 -0.781 1.00 0.00 H new ATOM 0 HG2 ARG A 15 20.623 -8.776 -2.212 1.00 0.00 H new ATOM 0 HG3 ARG A 15 20.664 -7.037 -2.428 1.00 0.00 H new ATOM 0 HD2 ARG A 15 22.963 -8.796 -3.334 1.00 0.00 H new ATOM 0 HD3 ARG A 15 21.560 -8.532 -4.352 1.00 0.00 H new ATOM 0 HE ARG A 15 22.327 -5.963 -3.639 1.00 0.00 H new ATOM 0 HH11 ARG A 15 23.925 -8.755 -5.092 1.00 0.00 H new ATOM 0 HH12 ARG A 15 25.049 -7.768 -6.031 1.00 0.00 H new ATOM 0 HH21 ARG A 15 23.774 -4.702 -4.849 1.00 0.00 H new ATOM 0 HH22 ARG A 15 24.965 -5.483 -5.895 1.00 0.00 H new ATOM 256 N ARG A 16 21.004 -9.058 1.642 1.00 0.00 N ATOM 257 CA ARG A 16 20.233 -10.112 2.292 1.00 0.00 C ATOM 258 C ARG A 16 19.117 -9.520 3.148 1.00 0.00 C ATOM 259 O ARG A 16 18.023 -10.078 3.230 1.00 0.00 O ATOM 260 CB ARG A 16 21.147 -10.981 3.158 1.00 0.00 C ATOM 261 CG ARG A 16 20.506 -12.287 3.599 1.00 0.00 C ATOM 262 CD ARG A 16 20.351 -13.253 2.435 1.00 0.00 C ATOM 263 NE ARG A 16 21.631 -13.826 2.026 1.00 0.00 N ATOM 264 CZ ARG A 16 21.758 -14.718 1.050 1.00 0.00 C ATOM 265 NH1 ARG A 16 20.689 -15.136 0.386 1.00 0.00 N ATOM 266 NH2 ARG A 16 22.956 -15.193 0.735 1.00 0.00 N ATOM 0 H ARG A 16 21.977 -9.000 1.943 1.00 0.00 H new ATOM 0 HA ARG A 16 19.783 -10.730 1.515 1.00 0.00 H new ATOM 0 HB2 ARG A 16 22.058 -11.203 2.602 1.00 0.00 H new ATOM 0 HB3 ARG A 16 21.443 -10.415 4.041 1.00 0.00 H new ATOM 0 HG2 ARG A 16 21.115 -12.748 4.377 1.00 0.00 H new ATOM 0 HG3 ARG A 16 19.529 -12.084 4.037 1.00 0.00 H new ATOM 0 HD2 ARG A 16 19.669 -14.055 2.717 1.00 0.00 H new ATOM 0 HD3 ARG A 16 19.900 -12.733 1.590 1.00 0.00 H new ATOM 0 HE ARG A 16 22.473 -13.525 2.517 1.00 0.00 H new ATOM 0 HH11 ARG A 16 19.766 -14.772 0.624 1.00 0.00 H new ATOM 0 HH12 ARG A 16 20.789 -15.821 -0.363 1.00 0.00 H new ATOM 0 HH21 ARG A 16 23.781 -14.873 1.243 1.00 0.00 H new ATOM 0 HH22 ARG A 16 23.052 -15.878 -0.015 1.00 0.00 H new ATOM 280 N GLU A 17 19.401 -8.387 3.782 1.00 0.00 N ATOM 281 CA GLU A 17 18.421 -7.721 4.632 1.00 0.00 C ATOM 282 C GLU A 17 17.307 -7.099 3.794 1.00 0.00 C ATOM 283 O GLU A 17 16.150 -7.057 4.211 1.00 0.00 O ATOM 284 CB GLU A 17 19.098 -6.642 5.480 1.00 0.00 C ATOM 285 CG GLU A 17 19.943 -7.200 6.613 1.00 0.00 C ATOM 286 CD GLU A 17 19.105 -7.767 7.742 1.00 0.00 C ATOM 287 OE1 GLU A 17 18.579 -8.889 7.585 1.00 0.00 O ATOM 288 OE2 GLU A 17 18.975 -7.090 8.783 1.00 0.00 O ATOM 0 H GLU A 17 20.301 -7.911 3.723 1.00 0.00 H new ATOM 0 HA GLU A 17 17.982 -8.470 5.291 1.00 0.00 H new ATOM 0 HB2 GLU A 17 19.728 -6.028 4.836 1.00 0.00 H new ATOM 0 HB3 GLU A 17 18.333 -5.986 5.897 1.00 0.00 H new ATOM 0 HG2 GLU A 17 20.596 -7.981 6.223 1.00 0.00 H new ATOM 0 HG3 GLU A 17 20.586 -6.412 7.004 1.00 0.00 H new ATOM 295 N LYS A 18 17.665 -6.618 2.608 1.00 0.00 N ATOM 296 CA LYS A 18 16.698 -5.999 1.709 1.00 0.00 C ATOM 297 C LYS A 18 15.668 -7.018 1.233 1.00 0.00 C ATOM 298 O LYS A 18 14.483 -6.709 1.114 1.00 0.00 O ATOM 299 CB LYS A 18 17.413 -5.380 0.506 1.00 0.00 C ATOM 300 CG LYS A 18 18.224 -4.143 0.851 1.00 0.00 C ATOM 301 CD LYS A 18 18.102 -3.078 -0.227 1.00 0.00 C ATOM 302 CE LYS A 18 18.768 -3.517 -1.522 1.00 0.00 C ATOM 303 NZ LYS A 18 20.251 -3.561 -1.397 1.00 0.00 N ATOM 0 H LYS A 18 18.619 -6.645 2.247 1.00 0.00 H new ATOM 0 HA LYS A 18 16.179 -5.214 2.259 1.00 0.00 H new ATOM 0 HB2 LYS A 18 18.074 -6.126 0.063 1.00 0.00 H new ATOM 0 HB3 LYS A 18 16.673 -5.120 -0.251 1.00 0.00 H new ATOM 0 HG2 LYS A 18 17.884 -3.738 1.804 1.00 0.00 H new ATOM 0 HG3 LYS A 18 19.272 -4.417 0.976 1.00 0.00 H new ATOM 0 HD2 LYS A 18 17.049 -2.865 -0.412 1.00 0.00 H new ATOM 0 HD3 LYS A 18 18.558 -2.152 0.122 1.00 0.00 H new ATOM 0 HE2 LYS A 18 18.398 -4.503 -1.804 1.00 0.00 H new ATOM 0 HE3 LYS A 18 18.491 -2.831 -2.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 20.682 -3.073 -2.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 20.539 -3.090 -0.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 20.569 -4.551 -1.380 1.00 0.00 H new ATOM 317 N LYS A 19 16.128 -8.235 0.963 1.00 0.00 N ATOM 318 CA LYS A 19 15.247 -9.302 0.502 1.00 0.00 C ATOM 319 C LYS A 19 14.170 -9.604 1.539 1.00 0.00 C ATOM 320 O LYS A 19 12.977 -9.519 1.250 1.00 0.00 O ATOM 321 CB LYS A 19 16.056 -10.568 0.207 1.00 0.00 C ATOM 322 CG LYS A 19 15.244 -11.667 -0.455 1.00 0.00 C ATOM 323 CD LYS A 19 14.543 -12.540 0.572 1.00 0.00 C ATOM 324 CE LYS A 19 14.181 -13.899 -0.005 1.00 0.00 C ATOM 325 NZ LYS A 19 13.627 -14.813 1.032 1.00 0.00 N ATOM 0 H LYS A 19 17.107 -8.507 1.056 1.00 0.00 H new ATOM 0 HA LYS A 19 14.761 -8.967 -0.414 1.00 0.00 H new ATOM 0 HB2 LYS A 19 16.896 -10.310 -0.437 1.00 0.00 H new ATOM 0 HB3 LYS A 19 16.474 -10.948 1.139 1.00 0.00 H new ATOM 0 HG2 LYS A 19 14.505 -11.223 -1.121 1.00 0.00 H new ATOM 0 HG3 LYS A 19 15.899 -12.283 -1.071 1.00 0.00 H new ATOM 0 HD2 LYS A 19 15.189 -12.673 1.440 1.00 0.00 H new ATOM 0 HD3 LYS A 19 13.640 -12.039 0.921 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.451 -13.771 -0.804 1.00 0.00 H new ATOM 0 HE3 LYS A 19 15.066 -14.351 -0.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 13.393 -15.729 0.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 14.333 -14.956 1.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 12.768 -14.394 1.441 1.00 0.00 H new ATOM 339 N GLN A 20 14.600 -9.955 2.747 1.00 0.00 N ATOM 340 CA GLN A 20 13.671 -10.268 3.826 1.00 0.00 C ATOM 341 C GLN A 20 12.691 -9.121 4.052 1.00 0.00 C ATOM 342 O GLN A 20 11.491 -9.340 4.217 1.00 0.00 O ATOM 343 CB GLN A 20 14.437 -10.562 5.117 1.00 0.00 C ATOM 344 CG GLN A 20 13.540 -10.709 6.336 1.00 0.00 C ATOM 345 CD GLN A 20 14.225 -11.431 7.480 1.00 0.00 C ATOM 346 OE1 GLN A 20 14.789 -12.510 7.300 1.00 0.00 O ATOM 347 NE2 GLN A 20 14.178 -10.837 8.667 1.00 0.00 N ATOM 0 H GLN A 20 15.585 -10.030 3.003 1.00 0.00 H new ATOM 0 HA GLN A 20 13.104 -11.153 3.538 1.00 0.00 H new ATOM 0 HB2 GLN A 20 15.013 -11.478 4.987 1.00 0.00 H new ATOM 0 HB3 GLN A 20 15.152 -9.759 5.297 1.00 0.00 H new ATOM 0 HG2 GLN A 20 13.224 -9.721 6.672 1.00 0.00 H new ATOM 0 HG3 GLN A 20 12.638 -11.253 6.056 1.00 0.00 H new ATOM 0 HE21 GLN A 20 13.699 -9.942 8.771 1.00 0.00 H new ATOM 0 HE22 GLN A 20 14.621 -11.276 9.475 1.00 0.00 H new ATOM 356 N CYS A 21 13.211 -7.899 4.057 1.00 0.00 N ATOM 357 CA CYS A 21 12.383 -6.716 4.263 1.00 0.00 C ATOM 358 C CYS A 21 11.395 -6.537 3.114 1.00 0.00 C ATOM 359 O CYS A 21 10.240 -6.168 3.325 1.00 0.00 O ATOM 360 CB CYS A 21 13.261 -5.470 4.394 1.00 0.00 C ATOM 361 SG CYS A 21 12.335 -3.901 4.360 1.00 0.00 S ATOM 0 H CYS A 21 14.202 -7.701 3.921 1.00 0.00 H new ATOM 0 HA CYS A 21 11.819 -6.854 5.186 1.00 0.00 H new ATOM 0 HB2 CYS A 21 13.820 -5.529 5.328 1.00 0.00 H new ATOM 0 HB3 CYS A 21 13.991 -5.466 3.585 1.00 0.00 H new ATOM 366 N LYS A 22 11.858 -6.802 1.896 1.00 0.00 N ATOM 367 CA LYS A 22 11.017 -6.672 0.713 1.00 0.00 C ATOM 368 C LYS A 22 9.874 -7.683 0.744 1.00 0.00 C ATOM 369 O LYS A 22 8.713 -7.315 0.916 1.00 0.00 O ATOM 370 CB LYS A 22 11.851 -6.868 -0.555 1.00 0.00 C ATOM 371 CG LYS A 22 11.016 -7.073 -1.807 1.00 0.00 C ATOM 372 CD LYS A 22 10.114 -5.881 -2.077 1.00 0.00 C ATOM 373 CE LYS A 22 10.200 -5.434 -3.529 1.00 0.00 C ATOM 374 NZ LYS A 22 8.864 -5.071 -4.077 1.00 0.00 N ATOM 0 H LYS A 22 12.812 -7.108 1.703 1.00 0.00 H new ATOM 0 HA LYS A 22 10.591 -5.669 0.709 1.00 0.00 H new ATOM 0 HB2 LYS A 22 12.493 -5.999 -0.695 1.00 0.00 H new ATOM 0 HB3 LYS A 22 12.505 -7.729 -0.420 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.673 -7.234 -2.661 1.00 0.00 H new ATOM 0 HG3 LYS A 22 10.409 -7.972 -1.698 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.083 -6.141 -1.836 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.395 -5.055 -1.424 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.869 -4.577 -3.606 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.634 -6.233 -4.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.965 -4.772 -5.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.232 -5.896 -4.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.460 -4.291 -3.520 1.00 0.00 H new ATOM 388 N GLU A 23 10.213 -8.958 0.577 1.00 0.00 N ATOM 389 CA GLU A 23 9.215 -10.020 0.587 1.00 0.00 C ATOM 390 C GLU A 23 8.392 -9.982 1.872 1.00 0.00 C ATOM 391 O GLU A 23 7.180 -10.190 1.852 1.00 0.00 O ATOM 392 CB GLU A 23 9.889 -11.386 0.442 1.00 0.00 C ATOM 393 CG GLU A 23 8.914 -12.522 0.185 1.00 0.00 C ATOM 394 CD GLU A 23 9.606 -13.795 -0.262 1.00 0.00 C ATOM 395 OE1 GLU A 23 9.323 -14.861 0.324 1.00 0.00 O ATOM 396 OE2 GLU A 23 10.431 -13.726 -1.197 1.00 0.00 O ATOM 0 H GLU A 23 11.170 -9.280 0.433 1.00 0.00 H new ATOM 0 HA GLU A 23 8.546 -9.861 -0.258 1.00 0.00 H new ATOM 0 HB2 GLU A 23 10.607 -11.342 -0.377 1.00 0.00 H new ATOM 0 HB3 GLU A 23 10.453 -11.601 1.349 1.00 0.00 H new ATOM 0 HG2 GLU A 23 8.347 -12.721 1.094 1.00 0.00 H new ATOM 0 HG3 GLU A 23 8.198 -12.215 -0.577 1.00 0.00 H new ATOM 403 N GLY A 24 9.061 -9.714 2.989 1.00 0.00 N ATOM 404 CA GLY A 24 8.377 -9.653 4.267 1.00 0.00 C ATOM 405 C GLY A 24 7.198 -8.702 4.249 1.00 0.00 C ATOM 406 O GLY A 24 6.200 -8.925 4.935 1.00 0.00 O ATOM 0 H GLY A 24 10.065 -9.538 3.032 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.031 -10.650 4.538 1.00 0.00 H new ATOM 0 HA3 GLY A 24 9.081 -9.339 5.038 1.00 0.00 H new ATOM 410 N CYS A 25 7.311 -7.636 3.464 1.00 0.00 N ATOM 411 CA CYS A 25 6.247 -6.645 3.361 1.00 0.00 C ATOM 412 C CYS A 25 4.994 -7.255 2.738 1.00 0.00 C ATOM 413 O CYS A 25 3.887 -7.078 3.247 1.00 0.00 O ATOM 414 CB CYS A 25 6.714 -5.450 2.527 1.00 0.00 C ATOM 415 SG CYS A 25 5.399 -4.246 2.151 1.00 0.00 S ATOM 0 H CYS A 25 8.130 -7.436 2.889 1.00 0.00 H new ATOM 0 HA CYS A 25 6.003 -6.305 4.367 1.00 0.00 H new ATOM 0 HB2 CYS A 25 7.517 -4.940 3.060 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.135 -5.816 1.591 1.00 0.00 H new ATOM 420 N ARG A 26 5.178 -7.973 1.635 1.00 0.00 N ATOM 421 CA ARG A 26 4.064 -8.608 0.943 1.00 0.00 C ATOM 422 C ARG A 26 3.587 -9.844 1.700 1.00 0.00 C ATOM 423 O ARG A 26 4.387 -10.574 2.284 1.00 0.00 O ATOM 424 CB ARG A 26 4.473 -8.995 -0.480 1.00 0.00 C ATOM 425 CG ARG A 26 5.541 -10.076 -0.533 1.00 0.00 C ATOM 426 CD ARG A 26 5.645 -10.688 -1.921 1.00 0.00 C ATOM 427 NE ARG A 26 4.554 -11.621 -2.191 1.00 0.00 N ATOM 428 CZ ARG A 26 4.505 -12.855 -1.704 1.00 0.00 C ATOM 429 NH1 ARG A 26 5.480 -13.304 -0.926 1.00 0.00 N ATOM 430 NH2 ARG A 26 3.478 -13.645 -1.994 1.00 0.00 N ATOM 0 H ARG A 26 6.088 -8.129 1.202 1.00 0.00 H new ATOM 0 HA ARG A 26 3.243 -7.892 0.896 1.00 0.00 H new ATOM 0 HB2 ARG A 26 3.592 -9.339 -1.021 1.00 0.00 H new ATOM 0 HB3 ARG A 26 4.839 -8.108 -0.998 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.504 -9.652 -0.248 1.00 0.00 H new ATOM 0 HG3 ARG A 26 5.308 -10.855 0.193 1.00 0.00 H new ATOM 0 HD2 ARG A 26 5.637 -9.895 -2.668 1.00 0.00 H new ATOM 0 HD3 ARG A 26 6.598 -11.207 -2.018 1.00 0.00 H new ATOM 0 HE ARG A 26 3.788 -11.307 -2.786 1.00 0.00 H new ATOM 0 HH11 ARG A 26 6.271 -12.701 -0.700 1.00 0.00 H new ATOM 0 HH12 ARG A 26 5.439 -14.253 -0.553 1.00 0.00 H new ATOM 0 HH21 ARG A 26 2.725 -13.304 -2.592 1.00 0.00 H new ATOM 0 HH22 ARG A 26 3.442 -14.593 -1.619 1.00 0.00 H new ATOM 444 N TYR A 27 2.278 -10.071 1.686 1.00 0.00 N ATOM 445 CA TYR A 27 1.694 -11.217 2.374 1.00 0.00 C ATOM 446 C TYR A 27 2.088 -11.226 3.847 1.00 0.00 C ATOM 447 O TYR A 27 2.445 -12.266 4.399 1.00 0.00 O ATOM 448 CB TYR A 27 2.138 -12.520 1.707 1.00 0.00 C ATOM 449 CG TYR A 27 1.352 -12.860 0.460 1.00 0.00 C ATOM 450 CD1 TYR A 27 1.267 -11.963 -0.597 1.00 0.00 C ATOM 451 CD2 TYR A 27 0.694 -14.078 0.341 1.00 0.00 C ATOM 452 CE1 TYR A 27 0.550 -12.269 -1.738 1.00 0.00 C ATOM 453 CE2 TYR A 27 -0.024 -14.393 -0.796 1.00 0.00 C ATOM 454 CZ TYR A 27 -0.093 -13.486 -1.833 1.00 0.00 C ATOM 455 OH TYR A 27 -0.809 -13.796 -2.967 1.00 0.00 O ATOM 0 H TYR A 27 1.602 -9.477 1.206 1.00 0.00 H new ATOM 0 HA TYR A 27 0.609 -11.135 2.307 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.195 -12.446 1.451 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.040 -13.337 2.422 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.770 -11.010 -0.526 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.745 -14.790 1.151 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.493 -11.560 -2.551 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.529 -15.345 -0.873 1.00 0.00 H new ATOM 0 HH TYR A 27 -1.199 -14.690 -2.873 1.00 0.00 H new ATOM 465 N GLY A 28 2.020 -10.058 4.479 1.00 0.00 N ATOM 466 CA GLY A 28 2.372 -9.953 5.883 1.00 0.00 C ATOM 467 C GLY A 28 1.154 -9.879 6.782 1.00 0.00 C ATOM 468 O GLY A 28 1.279 -9.844 8.006 1.00 0.00 O ATOM 0 H GLY A 28 1.728 -9.183 4.044 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.978 -10.813 6.168 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.986 -9.066 6.035 1.00 0.00 H new TER 472 GLY A 28