USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 177 hydrogens (6 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 NoAdj-H: A 1 SIN HO4 : A 1 SIN O4 : A 1 SIN C4 :(short bond) USER MOD Set 1.1: A 4 GLN :FLIP amide:sc= -1.35 F(o=-2.4,f=-1.8) USER MOD Set 1.2: A 8 ASN : amide:sc= -0.429 K(o=-1.8,f=-5.2!) USER MOD Single : A 2 THR OG1 : rot 152:sc= 0.271 USER MOD Single : A 17 GLN :FLIP amide:sc= -3.08! F(o=-4.2,f=-3.1!) USER MOD ----------------------------------------------------------------- HETATM 1 C1 SIN A 1 11.709 10.754 -1.570 1.00 0.00 C HETATM 2 O1 SIN A 1 12.464 9.838 -1.828 1.00 0.00 O HETATM 3 C2 SIN A 1 10.286 10.791 -2.147 1.00 0.00 C HETATM 4 C3 SIN A 1 10.209 11.766 -3.349 1.00 0.00 C HETATM 5 C4 SIN A 1 10.838 13.132 -2.991 1.00 0.00 C HETATM 6 O3 SIN A 1 11.877 13.416 -3.562 1.00 0.00 O HETATM 7 O4 SIN A 1 10.248 13.810 -2.165 1.00 0.00 O HETATM 0 H32 SIN A 1 10.728 11.335 -4.206 1.00 0.00 H new HETATM 0 H31 SIN A 1 9.169 11.906 -3.643 1.00 0.00 H new HETATM 0 H22 SIN A 1 9.990 9.791 -2.464 1.00 0.00 H new HETATM 0 H21 SIN A 1 9.583 11.102 -1.374 1.00 0.00 H new ATOM 12 N THR A 2 12.022 11.769 -0.803 1.00 0.00 N ATOM 13 CA THR A 2 13.370 11.880 -0.166 1.00 0.00 C ATOM 14 C THR A 2 13.352 11.124 1.165 1.00 0.00 C ATOM 15 O THR A 2 14.309 10.460 1.516 1.00 0.00 O ATOM 16 CB THR A 2 13.708 13.373 0.087 1.00 0.00 C ATOM 17 OG1 THR A 2 13.184 14.089 -1.025 1.00 0.00 O ATOM 18 CG2 THR A 2 15.224 13.629 0.012 1.00 0.00 C ATOM 0 HA THR A 2 14.126 11.452 -0.825 1.00 0.00 H new ATOM 0 HB THR A 2 13.316 13.660 1.063 1.00 0.00 H new ATOM 0 HG1 THR A 2 12.957 15.002 -0.749 1.00 0.00 H new ATOM 0 HG21 THR A 2 15.424 14.685 0.194 1.00 0.00 H new ATOM 0 HG22 THR A 2 15.732 13.028 0.766 1.00 0.00 H new ATOM 0 HG23 THR A 2 15.591 13.356 -0.977 1.00 0.00 H new ATOM 26 N ARG A 3 12.252 11.252 1.862 1.00 0.00 N ATOM 27 CA ARG A 3 12.094 10.567 3.182 1.00 0.00 C ATOM 28 C ARG A 3 12.074 9.050 2.970 1.00 0.00 C ATOM 29 O ARG A 3 12.803 8.323 3.618 1.00 0.00 O ATOM 30 CB ARG A 3 10.774 11.015 3.841 1.00 0.00 C ATOM 31 CG ARG A 3 10.719 12.563 3.950 1.00 0.00 C ATOM 32 CD ARG A 3 9.525 13.112 3.140 1.00 0.00 C ATOM 33 NE ARG A 3 9.828 14.528 2.757 1.00 0.00 N ATOM 34 CZ ARG A 3 10.454 14.825 1.644 1.00 0.00 C ATOM 35 NH1 ARG A 3 10.845 13.901 0.807 1.00 0.00 N ATOM 36 NH2 ARG A 3 10.692 16.075 1.364 1.00 0.00 N ATOM 0 H ARG A 3 11.448 11.808 1.570 1.00 0.00 H new ATOM 0 HA ARG A 3 12.929 10.831 3.831 1.00 0.00 H new ATOM 0 HB2 ARG A 3 9.928 10.655 3.255 1.00 0.00 H new ATOM 0 HB3 ARG A 3 10.687 10.571 4.833 1.00 0.00 H new ATOM 0 HG2 ARG A 3 10.625 12.858 4.995 1.00 0.00 H new ATOM 0 HG3 ARG A 3 11.649 12.994 3.579 1.00 0.00 H new ATOM 0 HD2 ARG A 3 9.359 12.505 2.250 1.00 0.00 H new ATOM 0 HD3 ARG A 3 8.611 13.066 3.732 1.00 0.00 H new ATOM 0 HE ARG A 3 9.539 15.282 3.380 1.00 0.00 H new ATOM 0 HH11 ARG A 3 10.665 12.918 1.012 1.00 0.00 H new ATOM 0 HH12 ARG A 3 11.330 14.163 -0.051 1.00 0.00 H new ATOM 0 HH21 ARG A 3 10.392 16.808 2.007 1.00 0.00 H new ATOM 0 HH22 ARG A 3 11.178 16.321 0.502 1.00 0.00 H new ATOM 50 N GLN A 4 11.236 8.621 2.059 1.00 0.00 N ATOM 51 CA GLN A 4 11.123 7.160 1.763 1.00 0.00 C ATOM 52 C GLN A 4 12.420 6.595 1.161 1.00 0.00 C ATOM 53 O GLN A 4 12.607 5.394 1.155 1.00 0.00 O ATOM 54 CB GLN A 4 9.939 6.941 0.788 1.00 0.00 C ATOM 55 CG GLN A 4 10.213 7.577 -0.596 1.00 0.00 C ATOM 56 CD GLN A 4 10.934 6.575 -1.511 1.00 0.00 C ATOM 57 OE1 GLN A 4 12.127 6.864 -1.952 1.00 0.00 O flip ATOM 58 NE2 GLN A 4 10.421 5.522 -1.832 1.00 0.00 N flip ATOM 0 H GLN A 4 10.624 9.221 1.506 1.00 0.00 H new ATOM 0 HA GLN A 4 10.947 6.628 2.698 1.00 0.00 H new ATOM 0 HB2 GLN A 4 9.759 5.873 0.668 1.00 0.00 H new ATOM 0 HB3 GLN A 4 9.033 7.372 1.214 1.00 0.00 H new ATOM 0 HG2 GLN A 4 9.273 7.887 -1.054 1.00 0.00 H new ATOM 0 HG3 GLN A 4 10.821 8.474 -0.478 1.00 0.00 H new ATOM 0 HE21 GLN A 4 9.489 5.285 -1.493 1.00 0.00 H new ATOM 0 HE22 GLN A 4 10.923 4.875 -2.440 1.00 0.00 H new ATOM 67 N ALA A 5 13.267 7.473 0.675 1.00 0.00 N ATOM 68 CA ALA A 5 14.565 7.037 0.065 1.00 0.00 C ATOM 69 C ALA A 5 15.402 6.197 1.043 1.00 0.00 C ATOM 70 O ALA A 5 16.287 5.477 0.627 1.00 0.00 O ATOM 71 CB ALA A 5 15.361 8.279 -0.352 1.00 0.00 C ATOM 0 H ALA A 5 13.113 8.481 0.675 1.00 0.00 H new ATOM 0 HA ALA A 5 14.343 6.414 -0.801 1.00 0.00 H new ATOM 0 HB1 ALA A 5 16.307 7.972 -0.797 1.00 0.00 H new ATOM 0 HB2 ALA A 5 14.787 8.852 -1.080 1.00 0.00 H new ATOM 0 HB3 ALA A 5 15.556 8.897 0.524 1.00 0.00 H new ATOM 77 N ARG A 6 15.094 6.316 2.313 1.00 0.00 N ATOM 78 CA ARG A 6 15.831 5.550 3.366 1.00 0.00 C ATOM 79 C ARG A 6 15.637 4.042 3.155 1.00 0.00 C ATOM 80 O ARG A 6 16.548 3.264 3.359 1.00 0.00 O ATOM 81 CB ARG A 6 15.295 5.951 4.751 1.00 0.00 C ATOM 82 CG ARG A 6 15.682 7.418 5.058 1.00 0.00 C ATOM 83 CD ARG A 6 15.043 7.861 6.391 1.00 0.00 C ATOM 84 NE ARG A 6 13.559 7.908 6.209 1.00 0.00 N ATOM 85 CZ ARG A 6 12.789 8.639 6.976 1.00 0.00 C ATOM 86 NH1 ARG A 6 13.278 9.361 7.949 1.00 0.00 N ATOM 87 NH2 ARG A 6 11.503 8.641 6.762 1.00 0.00 N ATOM 0 H ARG A 6 14.353 6.920 2.668 1.00 0.00 H new ATOM 0 HA ARG A 6 16.894 5.781 3.301 1.00 0.00 H new ATOM 0 HB2 ARG A 6 14.211 5.838 4.778 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.704 5.290 5.515 1.00 0.00 H new ATOM 0 HG2 ARG A 6 16.766 7.513 5.115 1.00 0.00 H new ATOM 0 HG3 ARG A 6 15.347 8.068 4.250 1.00 0.00 H new ATOM 0 HD2 ARG A 6 15.306 7.165 7.188 1.00 0.00 H new ATOM 0 HD3 ARG A 6 15.420 8.840 6.686 1.00 0.00 H new ATOM 0 HE ARG A 6 13.134 7.354 5.465 1.00 0.00 H new ATOM 0 HH11 ARG A 6 14.282 9.364 8.126 1.00 0.00 H new ATOM 0 HH12 ARG A 6 12.655 9.921 8.531 1.00 0.00 H new ATOM 0 HH21 ARG A 6 11.111 8.079 6.007 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.889 9.205 7.350 1.00 0.00 H new ATOM 101 N ARG A 7 14.443 3.684 2.745 1.00 0.00 N ATOM 102 CA ARG A 7 14.107 2.252 2.497 1.00 0.00 C ATOM 103 C ARG A 7 14.742 1.832 1.172 1.00 0.00 C ATOM 104 O ARG A 7 15.145 0.697 1.019 1.00 0.00 O ATOM 105 CB ARG A 7 12.569 2.098 2.429 1.00 0.00 C ATOM 106 CG ARG A 7 12.153 0.635 2.078 1.00 0.00 C ATOM 107 CD ARG A 7 12.677 -0.364 3.137 1.00 0.00 C ATOM 108 NE ARG A 7 12.204 0.071 4.490 1.00 0.00 N ATOM 109 CZ ARG A 7 10.998 -0.213 4.919 1.00 0.00 C ATOM 110 NH1 ARG A 7 10.153 -0.892 4.189 1.00 0.00 N ATOM 111 NH2 ARG A 7 10.636 0.193 6.103 1.00 0.00 N ATOM 0 H ARG A 7 13.678 4.336 2.570 1.00 0.00 H new ATOM 0 HA ARG A 7 14.488 1.621 3.300 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.132 2.381 3.386 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.167 2.781 1.680 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.067 0.568 2.016 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.545 0.368 1.097 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.318 -1.369 2.917 1.00 0.00 H new ATOM 0 HD3 ARG A 7 13.766 -0.402 3.113 1.00 0.00 H new ATOM 0 HE ARG A 7 12.835 0.601 5.092 1.00 0.00 H new ATOM 0 HH11 ARG A 7 10.426 -1.215 3.261 1.00 0.00 H new ATOM 0 HH12 ARG A 7 9.221 -1.099 4.548 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.287 0.724 6.681 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.701 -0.020 6.451 1.00 0.00 H new ATOM 125 N ASN A 8 14.801 2.773 0.260 1.00 0.00 N ATOM 126 CA ASN A 8 15.399 2.500 -1.080 1.00 0.00 C ATOM 127 C ASN A 8 16.901 2.253 -0.915 1.00 0.00 C ATOM 128 O ASN A 8 17.491 1.465 -1.628 1.00 0.00 O ATOM 129 CB ASN A 8 15.164 3.708 -1.999 1.00 0.00 C ATOM 130 CG ASN A 8 13.655 3.931 -2.177 1.00 0.00 C ATOM 131 OD1 ASN A 8 12.934 4.192 -1.236 1.00 0.00 O ATOM 132 ND2 ASN A 8 13.138 3.836 -3.371 1.00 0.00 N ATOM 0 H ASN A 8 14.457 3.724 0.390 1.00 0.00 H new ATOM 0 HA ASN A 8 14.934 1.620 -1.524 1.00 0.00 H new ATOM 0 HB2 ASN A 8 15.626 4.598 -1.572 1.00 0.00 H new ATOM 0 HB3 ASN A 8 15.634 3.538 -2.968 1.00 0.00 H new ATOM 0 HD21 ASN A 8 12.137 3.981 -3.506 1.00 0.00 H new ATOM 0 HD22 ASN A 8 13.734 3.617 -4.169 1.00 0.00 H new ATOM 139 N ARG A 9 17.461 2.953 0.041 1.00 0.00 N ATOM 140 CA ARG A 9 18.915 2.836 0.346 1.00 0.00 C ATOM 141 C ARG A 9 19.115 1.473 1.002 1.00 0.00 C ATOM 142 O ARG A 9 20.047 0.754 0.699 1.00 0.00 O ATOM 143 CB ARG A 9 19.315 3.972 1.306 1.00 0.00 C ATOM 144 CG ARG A 9 20.824 4.251 1.172 1.00 0.00 C ATOM 145 CD ARG A 9 21.322 5.015 2.412 1.00 0.00 C ATOM 146 NE ARG A 9 22.809 4.859 2.483 1.00 0.00 N ATOM 147 CZ ARG A 9 23.532 5.586 3.299 1.00 0.00 C ATOM 148 NH1 ARG A 9 22.985 6.475 4.085 1.00 0.00 N ATOM 149 NH2 ARG A 9 24.825 5.415 3.327 1.00 0.00 N ATOM 0 H ARG A 9 16.958 3.614 0.633 1.00 0.00 H new ATOM 0 HA ARG A 9 19.532 2.917 -0.549 1.00 0.00 H new ATOM 0 HB2 ARG A 9 18.746 4.873 1.077 1.00 0.00 H new ATOM 0 HB3 ARG A 9 19.075 3.696 2.333 1.00 0.00 H new ATOM 0 HG2 ARG A 9 21.369 3.313 1.068 1.00 0.00 H new ATOM 0 HG3 ARG A 9 21.017 4.834 0.272 1.00 0.00 H new ATOM 0 HD2 ARG A 9 21.052 6.069 2.345 1.00 0.00 H new ATOM 0 HD3 ARG A 9 20.854 4.623 3.315 1.00 0.00 H new ATOM 0 HE ARG A 9 23.269 4.173 1.884 1.00 0.00 H new ATOM 0 HH11 ARG A 9 21.975 6.615 4.072 1.00 0.00 H new ATOM 0 HH12 ARG A 9 23.568 7.029 4.712 1.00 0.00 H new ATOM 0 HH21 ARG A 9 25.261 4.722 2.719 1.00 0.00 H new ATOM 0 HH22 ARG A 9 25.400 5.974 3.957 1.00 0.00 H new ATOM 163 N ALA A 10 18.204 1.172 1.891 1.00 0.00 N ATOM 164 CA ALA A 10 18.249 -0.122 2.623 1.00 0.00 C ATOM 165 C ALA A 10 18.030 -1.278 1.643 1.00 0.00 C ATOM 166 O ALA A 10 18.533 -2.367 1.841 1.00 0.00 O ATOM 167 CB ALA A 10 17.159 -0.103 3.699 1.00 0.00 C ATOM 0 H ALA A 10 17.422 1.778 2.142 1.00 0.00 H new ATOM 0 HA ALA A 10 19.221 -0.262 3.095 1.00 0.00 H new ATOM 0 HB1 ALA A 10 17.174 -1.044 4.249 1.00 0.00 H new ATOM 0 HB2 ALA A 10 17.341 0.722 4.387 1.00 0.00 H new ATOM 0 HB3 ALA A 10 16.185 0.026 3.228 1.00 0.00 H new ATOM 173 N ARG A 11 17.280 -0.988 0.609 1.00 0.00 N ATOM 174 CA ARG A 11 16.974 -2.003 -0.440 1.00 0.00 C ATOM 175 C ARG A 11 18.177 -2.121 -1.380 1.00 0.00 C ATOM 176 O ARG A 11 18.413 -3.161 -1.964 1.00 0.00 O ATOM 177 CB ARG A 11 15.716 -1.547 -1.206 1.00 0.00 C ATOM 178 CG ARG A 11 15.226 -2.701 -2.120 1.00 0.00 C ATOM 179 CD ARG A 11 13.678 -2.714 -2.255 1.00 0.00 C ATOM 180 NE ARG A 11 13.024 -2.541 -0.917 1.00 0.00 N ATOM 181 CZ ARG A 11 13.121 -3.438 0.035 1.00 0.00 C ATOM 182 NH1 ARG A 11 13.798 -4.543 -0.124 1.00 0.00 N ATOM 183 NH2 ARG A 11 12.522 -3.215 1.172 1.00 0.00 N ATOM 0 H ARG A 11 16.860 -0.073 0.447 1.00 0.00 H new ATOM 0 HA ARG A 11 16.784 -2.981 0.003 1.00 0.00 H new ATOM 0 HB2 ARG A 11 14.931 -1.265 -0.504 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.941 -0.664 -1.804 1.00 0.00 H new ATOM 0 HG2 ARG A 11 15.676 -2.598 -3.107 1.00 0.00 H new ATOM 0 HG3 ARG A 11 15.563 -3.655 -1.714 1.00 0.00 H new ATOM 0 HD2 ARG A 11 13.361 -1.916 -2.926 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.356 -3.654 -2.703 1.00 0.00 H new ATOM 0 HE ARG A 11 12.483 -1.694 -0.740 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.271 -4.729 -1.009 1.00 0.00 H new ATOM 0 HH12 ARG A 11 13.854 -5.221 0.636 1.00 0.00 H new ATOM 0 HH21 ARG A 11 11.990 -2.355 1.308 1.00 0.00 H new ATOM 0 HH22 ARG A 11 12.585 -3.900 1.925 1.00 0.00 H new ATOM 197 N ARG A 12 18.904 -1.036 -1.489 1.00 0.00 N ATOM 198 CA ARG A 12 20.106 -1.015 -2.370 1.00 0.00 C ATOM 199 C ARG A 12 21.193 -1.900 -1.754 1.00 0.00 C ATOM 200 O ARG A 12 21.851 -2.633 -2.467 1.00 0.00 O ATOM 201 CB ARG A 12 20.593 0.445 -2.510 1.00 0.00 C ATOM 202 CG ARG A 12 20.078 1.024 -3.849 1.00 0.00 C ATOM 203 CD ARG A 12 20.595 2.464 -4.027 1.00 0.00 C ATOM 204 NE ARG A 12 19.985 3.336 -2.971 1.00 0.00 N ATOM 205 CZ ARG A 12 18.814 3.904 -3.122 1.00 0.00 C ATOM 206 NH1 ARG A 12 18.106 3.739 -4.209 1.00 0.00 N ATOM 207 NH2 ARG A 12 18.344 4.652 -2.162 1.00 0.00 N ATOM 0 H ARG A 12 18.713 -0.161 -1.002 1.00 0.00 H new ATOM 0 HA ARG A 12 19.866 -1.402 -3.360 1.00 0.00 H new ATOM 0 HB2 ARG A 12 20.228 1.045 -1.676 1.00 0.00 H new ATOM 0 HB3 ARG A 12 21.682 0.483 -2.478 1.00 0.00 H new ATOM 0 HG2 ARG A 12 20.414 0.402 -4.678 1.00 0.00 H new ATOM 0 HG3 ARG A 12 18.988 1.014 -3.865 1.00 0.00 H new ATOM 0 HD2 ARG A 12 21.682 2.486 -3.951 1.00 0.00 H new ATOM 0 HD3 ARG A 12 20.337 2.837 -5.018 1.00 0.00 H new ATOM 0 HE ARG A 12 20.500 3.493 -2.104 1.00 0.00 H new ATOM 0 HH11 ARG A 12 18.462 3.156 -4.966 1.00 0.00 H new ATOM 0 HH12 ARG A 12 17.197 4.193 -4.300 1.00 0.00 H new ATOM 0 HH21 ARG A 12 18.887 4.788 -1.309 1.00 0.00 H new ATOM 0 HH22 ARG A 12 17.434 5.101 -2.264 1.00 0.00 H new ATOM 221 N TRP A 13 21.354 -1.814 -0.455 1.00 0.00 N ATOM 222 CA TRP A 13 22.402 -2.660 0.208 1.00 0.00 C ATOM 223 C TRP A 13 21.920 -4.110 0.141 1.00 0.00 C ATOM 224 O TRP A 13 22.684 -5.016 -0.123 1.00 0.00 O ATOM 225 CB TRP A 13 22.589 -2.329 1.701 1.00 0.00 C ATOM 226 CG TRP A 13 22.421 -0.850 2.057 1.00 0.00 C ATOM 227 CD1 TRP A 13 22.868 0.237 1.359 1.00 0.00 C ATOM 228 CD2 TRP A 13 21.788 -0.413 3.176 1.00 0.00 C ATOM 229 NE1 TRP A 13 22.486 1.260 2.090 1.00 0.00 N ATOM 230 CE2 TRP A 13 21.830 0.978 3.198 1.00 0.00 C ATOM 231 CE3 TRP A 13 21.165 -1.121 4.203 1.00 0.00 C ATOM 232 CZ2 TRP A 13 21.246 1.668 4.256 1.00 0.00 C ATOM 233 CZ3 TRP A 13 20.581 -0.427 5.260 1.00 0.00 C ATOM 234 CH2 TRP A 13 20.621 0.966 5.286 1.00 0.00 C ATOM 0 H TRP A 13 20.818 -1.208 0.166 1.00 0.00 H new ATOM 0 HA TRP A 13 23.347 -2.480 -0.304 1.00 0.00 H new ATOM 0 HB2 TRP A 13 21.872 -2.911 2.280 1.00 0.00 H new ATOM 0 HB3 TRP A 13 23.584 -2.651 2.008 1.00 0.00 H new ATOM 0 HD1 TRP A 13 23.409 0.252 0.424 1.00 0.00 H new ATOM 0 HE1 TRP A 13 22.687 2.221 1.815 1.00 0.00 H new ATOM 0 HE3 TRP A 13 21.135 -2.200 4.179 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 21.277 2.747 4.279 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 20.097 -0.968 6.060 1.00 0.00 H new ATOM 0 HH2 TRP A 13 20.167 1.503 6.106 1.00 0.00 H new ATOM 245 N ARG A 14 20.643 -4.267 0.391 1.00 0.00 N ATOM 246 CA ARG A 14 20.006 -5.621 0.368 1.00 0.00 C ATOM 247 C ARG A 14 20.310 -6.329 -0.965 1.00 0.00 C ATOM 248 O ARG A 14 20.480 -7.532 -1.005 1.00 0.00 O ATOM 249 CB ARG A 14 18.480 -5.464 0.535 1.00 0.00 C ATOM 250 CG ARG A 14 18.054 -5.478 2.019 1.00 0.00 C ATOM 251 CD ARG A 14 16.512 -5.283 2.101 1.00 0.00 C ATOM 252 NE ARG A 14 16.199 -4.385 3.259 1.00 0.00 N ATOM 253 CZ ARG A 14 15.624 -3.212 3.125 1.00 0.00 C ATOM 254 NH1 ARG A 14 15.275 -2.727 1.964 1.00 0.00 N ATOM 255 NH2 ARG A 14 15.394 -2.506 4.196 1.00 0.00 N ATOM 0 H ARG A 14 20.006 -3.502 0.613 1.00 0.00 H new ATOM 0 HA ARG A 14 20.408 -6.222 1.184 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.160 -4.529 0.075 1.00 0.00 H new ATOM 0 HB3 ARG A 14 17.973 -6.270 0.005 1.00 0.00 H new ATOM 0 HG2 ARG A 14 18.340 -6.421 2.485 1.00 0.00 H new ATOM 0 HG3 ARG A 14 18.564 -4.685 2.565 1.00 0.00 H new ATOM 0 HD2 ARG A 14 16.137 -4.848 1.174 1.00 0.00 H new ATOM 0 HD3 ARG A 14 16.016 -6.246 2.225 1.00 0.00 H new ATOM 0 HE ARG A 14 16.445 -4.700 4.197 1.00 0.00 H new ATOM 0 HH11 ARG A 14 15.447 -3.264 1.114 1.00 0.00 H new ATOM 0 HH12 ARG A 14 14.831 -1.811 1.907 1.00 0.00 H new ATOM 0 HH21 ARG A 14 15.659 -2.868 5.112 1.00 0.00 H new ATOM 0 HH22 ARG A 14 14.949 -1.592 4.118 1.00 0.00 H new ATOM 269 N ALA A 15 20.367 -5.542 -2.013 1.00 0.00 N ATOM 270 CA ALA A 15 20.655 -6.091 -3.373 1.00 0.00 C ATOM 271 C ALA A 15 22.094 -6.617 -3.448 1.00 0.00 C ATOM 272 O ALA A 15 22.313 -7.750 -3.828 1.00 0.00 O ATOM 273 CB ALA A 15 20.438 -4.978 -4.409 1.00 0.00 C ATOM 0 H ALA A 15 20.225 -4.532 -1.982 1.00 0.00 H new ATOM 0 HA ALA A 15 19.983 -6.924 -3.580 1.00 0.00 H new ATOM 0 HB1 ALA A 15 20.645 -5.365 -5.407 1.00 0.00 H new ATOM 0 HB2 ALA A 15 19.405 -4.632 -4.361 1.00 0.00 H new ATOM 0 HB3 ALA A 15 21.110 -4.146 -4.196 1.00 0.00 H new ATOM 279 N ARG A 16 23.032 -5.778 -3.082 1.00 0.00 N ATOM 280 CA ARG A 16 24.471 -6.194 -3.119 1.00 0.00 C ATOM 281 C ARG A 16 24.880 -6.997 -1.871 1.00 0.00 C ATOM 282 O ARG A 16 26.032 -7.365 -1.739 1.00 0.00 O ATOM 283 CB ARG A 16 25.360 -4.922 -3.256 1.00 0.00 C ATOM 284 CG ARG A 16 25.095 -3.889 -2.127 1.00 0.00 C ATOM 285 CD ARG A 16 26.335 -3.738 -1.222 1.00 0.00 C ATOM 286 NE ARG A 16 26.360 -4.879 -0.256 1.00 0.00 N ATOM 287 CZ ARG A 16 27.436 -5.163 0.437 1.00 0.00 C ATOM 288 NH1 ARG A 16 28.532 -4.460 0.313 1.00 0.00 N ATOM 289 NH2 ARG A 16 27.414 -6.169 1.267 1.00 0.00 N ATOM 0 H ARG A 16 22.865 -4.825 -2.760 1.00 0.00 H new ATOM 0 HA ARG A 16 24.613 -6.851 -3.977 1.00 0.00 H new ATOM 0 HB2 ARG A 16 26.410 -5.213 -3.239 1.00 0.00 H new ATOM 0 HB3 ARG A 16 25.174 -4.455 -4.223 1.00 0.00 H new ATOM 0 HG2 ARG A 16 24.838 -2.924 -2.564 1.00 0.00 H new ATOM 0 HG3 ARG A 16 24.240 -4.207 -1.530 1.00 0.00 H new ATOM 0 HD2 ARG A 16 27.244 -3.731 -1.823 1.00 0.00 H new ATOM 0 HD3 ARG A 16 26.300 -2.789 -0.687 1.00 0.00 H new ATOM 0 HE ARG A 16 25.522 -5.448 -0.134 1.00 0.00 H new ATOM 0 HH11 ARG A 16 28.562 -3.672 -0.334 1.00 0.00 H new ATOM 0 HH12 ARG A 16 29.357 -4.700 0.863 1.00 0.00 H new ATOM 0 HH21 ARG A 16 26.566 -6.725 1.372 1.00 0.00 H new ATOM 0 HH22 ARG A 16 28.245 -6.399 1.811 1.00 0.00 H new ATOM 303 N GLN A 17 23.940 -7.252 -0.990 1.00 0.00 N ATOM 304 CA GLN A 17 24.255 -8.031 0.252 1.00 0.00 C ATOM 305 C GLN A 17 24.561 -9.496 -0.099 1.00 0.00 C ATOM 306 O GLN A 17 25.224 -10.187 0.650 1.00 0.00 O ATOM 307 CB GLN A 17 23.044 -7.975 1.219 1.00 0.00 C ATOM 308 CG GLN A 17 23.472 -7.418 2.595 1.00 0.00 C ATOM 309 CD GLN A 17 23.489 -5.886 2.549 1.00 0.00 C ATOM 310 OE1 GLN A 17 24.497 -5.282 1.981 1.00 0.00 O flip ATOM 311 NE2 GLN A 17 22.588 -5.227 3.028 1.00 0.00 N flip ATOM 0 H GLN A 17 22.968 -6.954 -1.077 1.00 0.00 H new ATOM 0 HA GLN A 17 25.130 -7.592 0.731 1.00 0.00 H new ATOM 0 HB2 GLN A 17 22.261 -7.347 0.794 1.00 0.00 H new ATOM 0 HB3 GLN A 17 22.622 -8.973 1.340 1.00 0.00 H new ATOM 0 HG2 GLN A 17 22.783 -7.761 3.367 1.00 0.00 H new ATOM 0 HG3 GLN A 17 24.460 -7.795 2.859 1.00 0.00 H new ATOM 0 HE21 GLN A 17 21.797 -5.692 3.473 1.00 0.00 H new ATOM 0 HE22 GLN A 17 22.622 -4.208 2.985 1.00 0.00 H new ATOM 320 N ARG A 18 24.058 -9.914 -1.234 1.00 0.00 N ATOM 321 CA ARG A 18 24.268 -11.315 -1.714 1.00 0.00 C ATOM 322 C ARG A 18 24.211 -11.349 -3.248 1.00 0.00 C ATOM 323 O ARG A 18 24.757 -12.224 -3.890 1.00 0.00 O ATOM 324 CB ARG A 18 23.160 -12.210 -1.107 1.00 0.00 C ATOM 325 CG ARG A 18 23.624 -13.684 -1.062 1.00 0.00 C ATOM 326 CD ARG A 18 24.584 -13.908 0.134 1.00 0.00 C ATOM 327 NE ARG A 18 25.856 -14.509 -0.376 1.00 0.00 N ATOM 328 CZ ARG A 18 25.940 -15.775 -0.704 1.00 0.00 C ATOM 329 NH1 ARG A 18 24.909 -16.572 -0.603 1.00 0.00 N ATOM 330 NH2 ARG A 18 27.076 -16.246 -1.140 1.00 0.00 N ATOM 0 H ARG A 18 23.500 -9.332 -1.859 1.00 0.00 H new ATOM 0 HA ARG A 18 25.245 -11.683 -1.401 1.00 0.00 H new ATOM 0 HB2 ARG A 18 22.917 -11.867 -0.101 1.00 0.00 H new ATOM 0 HB3 ARG A 18 22.250 -12.126 -1.701 1.00 0.00 H new ATOM 0 HG2 ARG A 18 22.760 -14.342 -0.972 1.00 0.00 H new ATOM 0 HG3 ARG A 18 24.126 -13.943 -1.994 1.00 0.00 H new ATOM 0 HD2 ARG A 18 24.788 -12.963 0.637 1.00 0.00 H new ATOM 0 HD3 ARG A 18 24.123 -14.567 0.870 1.00 0.00 H new ATOM 0 HE ARG A 18 26.681 -13.917 -0.471 1.00 0.00 H new ATOM 0 HH11 ARG A 18 24.017 -16.212 -0.263 1.00 0.00 H new ATOM 0 HH12 ARG A 18 24.996 -17.554 -0.864 1.00 0.00 H new ATOM 0 HH21 ARG A 18 27.885 -15.631 -1.222 1.00 0.00 H new ATOM 0 HH22 ARG A 18 27.155 -17.230 -1.399 1.00 0.00 H new HETATM 344 N NH2 A 19 23.554 -10.411 -3.875 1.00 0.00 N TER 347 NH2 A 19