USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=6 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 Set 1.1: A 14 HIS : no HD1:sc= -9.6! C(o=-12!,f=-12!) USER MOD Set 1.2: A 15 GLN :FLIP amide:sc= -2.37! C(o=-17!,f=-12!) USER MOD Single : A 6 HIS : no HD1:sc= -0.14 X(o=-0.14,f=-0.002) USER MOD Single : A 8 SER OG : rot 94:sc= 0.013 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS :FLIP no HD1:sc= -1.01 F(o=-2.7!,f=-1) USER MOD Single : A 16 LYS NZ :NH3+ -151:sc= -0.128 (180deg=-1.44) USER MOD Single : A 26 SER OG : rot -57:sc= -1.31! USER MOD Single : A 27 ASN : amide:sc= -1.92! C(o=-1.9!,f=-8.2!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 17.772 -5.647 0.910 1.00 0.00 N ATOM 16 CA ALA A 2 16.603 -5.957 1.777 1.00 0.00 C ATOM 17 C ALA A 2 15.763 -4.693 1.971 1.00 0.00 C ATOM 18 O ALA A 2 14.716 -4.535 1.376 1.00 0.00 O ATOM 19 CB ALA A 2 17.099 -6.454 3.135 1.00 0.00 C ATOM 0 HA ALA A 2 15.993 -6.728 1.307 1.00 0.00 H new ATOM 0 HB1 ALA A 2 16.245 -6.682 3.773 1.00 0.00 H new ATOM 0 HB2 ALA A 2 17.699 -7.353 2.996 1.00 0.00 H new ATOM 0 HB3 ALA A 2 17.707 -5.681 3.605 1.00 0.00 H new ATOM 25 N GLU A 3 16.215 -3.790 2.798 1.00 0.00 N ATOM 26 CA GLU A 3 15.443 -2.538 3.029 1.00 0.00 C ATOM 27 C GLU A 3 15.005 -1.944 1.690 1.00 0.00 C ATOM 28 O GLU A 3 14.020 -1.239 1.605 1.00 0.00 O ATOM 29 CB GLU A 3 16.308 -1.540 3.768 1.00 0.00 C ATOM 30 CG GLU A 3 17.557 -1.219 2.946 1.00 0.00 C ATOM 31 CD GLU A 3 18.418 -0.204 3.699 1.00 0.00 C ATOM 32 OE1 GLU A 3 17.914 0.388 4.640 1.00 0.00 O ATOM 33 OE2 GLU A 3 19.567 -0.037 3.325 1.00 0.00 O ATOM 0 H GLU A 3 17.086 -3.866 3.323 1.00 0.00 H new ATOM 0 HA GLU A 3 14.560 -2.766 3.626 1.00 0.00 H new ATOM 0 HB2 GLU A 3 15.743 -0.627 3.958 1.00 0.00 H new ATOM 0 HB3 GLU A 3 16.596 -1.944 4.739 1.00 0.00 H new ATOM 0 HG2 GLU A 3 18.127 -2.129 2.761 1.00 0.00 H new ATOM 0 HG3 GLU A 3 17.272 -0.819 1.973 1.00 0.00 H new ATOM 40 N PHE A 4 15.733 -2.221 0.646 1.00 0.00 N ATOM 41 CA PHE A 4 15.364 -1.673 -0.688 1.00 0.00 C ATOM 42 C PHE A 4 13.967 -2.158 -1.084 1.00 0.00 C ATOM 43 O PHE A 4 13.007 -1.411 -1.060 1.00 0.00 O ATOM 44 CB PHE A 4 16.375 -2.136 -1.727 1.00 0.00 C ATOM 45 CG PHE A 4 16.979 -0.921 -2.378 1.00 0.00 C ATOM 46 CD1 PHE A 4 17.811 -0.074 -1.636 1.00 0.00 C ATOM 47 CD2 PHE A 4 16.704 -0.639 -3.719 1.00 0.00 C ATOM 48 CE1 PHE A 4 18.373 1.059 -2.241 1.00 0.00 C ATOM 49 CE2 PHE A 4 17.264 0.494 -4.325 1.00 0.00 C ATOM 50 CZ PHE A 4 18.100 1.342 -3.586 1.00 0.00 C ATOM 0 H PHE A 4 16.570 -2.805 0.659 1.00 0.00 H new ATOM 0 HA PHE A 4 15.364 -0.584 -0.638 1.00 0.00 H new ATOM 0 HB2 PHE A 4 17.151 -2.740 -1.258 1.00 0.00 H new ATOM 0 HB3 PHE A 4 15.890 -2.765 -2.474 1.00 0.00 H new ATOM 0 HD1 PHE A 4 18.020 -0.293 -0.599 1.00 0.00 H new ATOM 0 HD2 PHE A 4 16.060 -1.294 -4.288 1.00 0.00 H new ATOM 0 HE1 PHE A 4 19.016 1.713 -1.671 1.00 0.00 H new ATOM 0 HE2 PHE A 4 17.051 0.713 -5.361 1.00 0.00 H new ATOM 0 HZ PHE A 4 18.534 2.214 -4.053 1.00 0.00 H new ATOM 60 N ARG A 5 13.844 -3.406 -1.449 1.00 0.00 N ATOM 61 CA ARG A 5 12.508 -3.935 -1.849 1.00 0.00 C ATOM 62 C ARG A 5 11.575 -3.950 -0.641 1.00 0.00 C ATOM 63 O ARG A 5 10.385 -4.172 -0.761 1.00 0.00 O ATOM 64 CB ARG A 5 12.655 -5.355 -2.402 1.00 0.00 C ATOM 65 CG ARG A 5 13.817 -5.418 -3.381 1.00 0.00 C ATOM 66 CD ARG A 5 13.908 -6.839 -3.896 1.00 0.00 C ATOM 67 NE ARG A 5 15.042 -6.959 -4.856 1.00 0.00 N ATOM 68 CZ ARG A 5 15.493 -8.138 -5.196 1.00 0.00 C ATOM 69 NH1 ARG A 5 14.949 -9.216 -4.700 1.00 0.00 N ATOM 70 NH2 ARG A 5 16.488 -8.237 -6.033 1.00 0.00 N ATOM 0 H ARG A 5 14.608 -4.080 -1.487 1.00 0.00 H new ATOM 0 HA ARG A 5 12.087 -3.291 -2.621 1.00 0.00 H new ATOM 0 HB2 ARG A 5 12.820 -6.057 -1.584 1.00 0.00 H new ATOM 0 HB3 ARG A 5 11.733 -5.657 -2.900 1.00 0.00 H new ATOM 0 HG2 ARG A 5 13.661 -4.722 -4.205 1.00 0.00 H new ATOM 0 HG3 ARG A 5 14.746 -5.129 -2.891 1.00 0.00 H new ATOM 0 HD2 ARG A 5 14.050 -7.528 -3.064 1.00 0.00 H new ATOM 0 HD3 ARG A 5 12.975 -7.118 -4.385 1.00 0.00 H new ATOM 0 HE ARG A 5 15.467 -6.119 -5.249 1.00 0.00 H new ATOM 0 HH11 ARG A 5 14.170 -9.140 -4.046 1.00 0.00 H new ATOM 0 HH12 ARG A 5 15.303 -10.135 -4.967 1.00 0.00 H new ATOM 0 HH21 ARG A 5 16.913 -7.395 -6.421 1.00 0.00 H new ATOM 0 HH22 ARG A 5 16.841 -9.156 -6.299 1.00 0.00 H new ATOM 84 N HIS A 6 12.104 -3.704 0.516 1.00 0.00 N ATOM 85 CA HIS A 6 11.255 -3.690 1.739 1.00 0.00 C ATOM 86 C HIS A 6 10.414 -2.417 1.739 1.00 0.00 C ATOM 87 O HIS A 6 9.220 -2.455 1.522 1.00 0.00 O ATOM 88 CB HIS A 6 12.142 -3.719 2.986 1.00 0.00 C ATOM 89 CG HIS A 6 11.317 -4.125 4.177 1.00 0.00 C ATOM 90 ND1 HIS A 6 11.543 -5.310 4.862 1.00 0.00 N ATOM 91 CD2 HIS A 6 10.266 -3.517 4.818 1.00 0.00 C ATOM 92 CE1 HIS A 6 10.648 -5.376 5.863 1.00 0.00 C ATOM 93 NE2 HIS A 6 9.845 -4.308 5.882 1.00 0.00 N ATOM 0 H HIS A 6 13.093 -3.510 0.673 1.00 0.00 H new ATOM 0 HA HIS A 6 10.605 -4.565 1.746 1.00 0.00 H new ATOM 0 HB2 HIS A 6 12.965 -4.419 2.844 1.00 0.00 H new ATOM 0 HB3 HIS A 6 12.584 -2.737 3.154 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.832 -2.568 4.538 1.00 0.00 H new ATOM 0 HE1 HIS A 6 10.586 -6.193 6.566 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.087 -4.114 6.536 1.00 0.00 H new ATOM 101 N ASP A 7 11.026 -1.289 1.972 1.00 0.00 N ATOM 102 CA ASP A 7 10.259 -0.014 1.976 1.00 0.00 C ATOM 103 C ASP A 7 9.500 0.122 0.656 1.00 0.00 C ATOM 104 O ASP A 7 8.375 0.573 0.624 1.00 0.00 O ATOM 105 CB ASP A 7 11.220 1.162 2.137 1.00 0.00 C ATOM 106 CG ASP A 7 10.452 2.476 1.983 1.00 0.00 C ATOM 107 OD1 ASP A 7 9.519 2.687 2.741 1.00 0.00 O ATOM 108 OD2 ASP A 7 10.808 3.249 1.109 1.00 0.00 O ATOM 0 H ASP A 7 12.024 -1.196 2.160 1.00 0.00 H new ATOM 0 HA ASP A 7 9.552 -0.016 2.806 1.00 0.00 H new ATOM 0 HB2 ASP A 7 11.700 1.122 3.115 1.00 0.00 H new ATOM 0 HB3 ASP A 7 12.012 1.102 1.391 1.00 0.00 H new ATOM 113 N SER A 8 10.100 -0.271 -0.435 1.00 0.00 N ATOM 114 CA SER A 8 9.393 -0.166 -1.743 1.00 0.00 C ATOM 115 C SER A 8 8.032 -0.855 -1.622 1.00 0.00 C ATOM 116 O SER A 8 6.992 -0.225 -1.698 1.00 0.00 O ATOM 117 CB SER A 8 10.221 -0.850 -2.831 1.00 0.00 C ATOM 118 OG SER A 8 11.236 0.039 -3.277 1.00 0.00 O ATOM 0 H SER A 8 11.043 -0.658 -0.477 1.00 0.00 H new ATOM 0 HA SER A 8 9.256 0.882 -2.008 1.00 0.00 H new ATOM 0 HB2 SER A 8 10.668 -1.765 -2.443 1.00 0.00 H new ATOM 0 HB3 SER A 8 9.581 -1.137 -3.665 1.00 0.00 H new ATOM 0 HG SER A 8 12.061 -0.127 -2.774 1.00 0.00 H new ATOM 124 N GLY A 9 8.032 -2.145 -1.418 1.00 0.00 N ATOM 125 CA GLY A 9 6.742 -2.874 -1.276 1.00 0.00 C ATOM 126 C GLY A 9 6.088 -2.483 0.051 1.00 0.00 C ATOM 127 O GLY A 9 4.978 -2.875 0.345 1.00 0.00 O ATOM 0 H GLY A 9 8.869 -2.723 -1.344 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.080 -2.631 -2.107 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.913 -3.950 -1.308 1.00 0.00 H new ATOM 131 N TYR A 10 6.773 -1.715 0.856 1.00 0.00 N ATOM 132 CA TYR A 10 6.206 -1.296 2.157 1.00 0.00 C ATOM 133 C TYR A 10 5.120 -0.244 1.932 1.00 0.00 C ATOM 134 O TYR A 10 3.997 -0.378 2.388 1.00 0.00 O ATOM 135 CB TYR A 10 7.321 -0.689 3.002 1.00 0.00 C ATOM 136 CG TYR A 10 6.877 -0.647 4.433 1.00 0.00 C ATOM 137 CD1 TYR A 10 6.478 -1.826 5.067 1.00 0.00 C ATOM 138 CD2 TYR A 10 6.862 0.567 5.123 1.00 0.00 C ATOM 139 CE1 TYR A 10 6.060 -1.794 6.402 1.00 0.00 C ATOM 140 CE2 TYR A 10 6.445 0.605 6.460 1.00 0.00 C ATOM 141 CZ TYR A 10 6.045 -0.577 7.101 1.00 0.00 C ATOM 142 OH TYR A 10 5.633 -0.542 8.418 1.00 0.00 O ATOM 0 H TYR A 10 7.709 -1.360 0.660 1.00 0.00 H new ATOM 0 HA TYR A 10 5.772 -2.158 2.664 1.00 0.00 H new ATOM 0 HB2 TYR A 10 8.231 -1.281 2.907 1.00 0.00 H new ATOM 0 HB3 TYR A 10 7.556 0.316 2.651 1.00 0.00 H new ATOM 0 HD1 TYR A 10 6.492 -2.761 4.527 1.00 0.00 H new ATOM 0 HD2 TYR A 10 7.171 1.475 4.627 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.749 -2.704 6.894 1.00 0.00 H new ATOM 0 HE2 TYR A 10 6.432 1.542 6.996 1.00 0.00 H new ATOM 0 HH TYR A 10 5.684 0.378 8.752 1.00 0.00 H new ATOM 152 N GLU A 11 5.440 0.800 1.219 1.00 0.00 N ATOM 153 CA GLU A 11 4.433 1.850 0.961 1.00 0.00 C ATOM 154 C GLU A 11 3.461 1.324 -0.081 1.00 0.00 C ATOM 155 O GLU A 11 2.266 1.481 0.027 1.00 0.00 O ATOM 156 CB GLU A 11 5.123 3.111 0.436 1.00 0.00 C ATOM 157 CG GLU A 11 5.569 3.977 1.616 1.00 0.00 C ATOM 158 CD GLU A 11 6.985 4.497 1.361 1.00 0.00 C ATOM 159 OE1 GLU A 11 7.899 3.689 1.349 1.00 0.00 O ATOM 160 OE2 GLU A 11 7.130 5.695 1.181 1.00 0.00 O ATOM 0 H GLU A 11 6.358 0.966 0.806 1.00 0.00 H new ATOM 0 HA GLU A 11 3.903 2.101 1.880 1.00 0.00 H new ATOM 0 HB2 GLU A 11 5.984 2.840 -0.176 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.442 3.672 -0.204 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.882 4.813 1.748 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.544 3.395 2.538 1.00 0.00 H new ATOM 167 N VAL A 12 3.965 0.669 -1.082 1.00 0.00 N ATOM 168 CA VAL A 12 3.053 0.113 -2.110 1.00 0.00 C ATOM 169 C VAL A 12 2.106 -0.845 -1.422 1.00 0.00 C ATOM 170 O VAL A 12 0.929 -0.904 -1.715 1.00 0.00 O ATOM 171 CB VAL A 12 3.873 -0.585 -3.167 1.00 0.00 C ATOM 172 CG1 VAL A 12 3.014 -1.590 -3.941 1.00 0.00 C ATOM 173 CG2 VAL A 12 4.359 0.504 -4.093 1.00 0.00 C ATOM 0 H VAL A 12 4.959 0.496 -1.233 1.00 0.00 H new ATOM 0 HA VAL A 12 2.474 0.897 -2.597 1.00 0.00 H new ATOM 0 HB VAL A 12 4.699 -1.142 -2.726 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.624 -2.083 -4.698 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.618 -2.336 -3.252 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.188 -1.067 -4.424 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.963 0.064 -4.886 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.503 1.018 -4.531 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.962 1.217 -3.531 1.00 0.00 H new ATOM 183 N HIS A 13 2.606 -1.557 -0.464 1.00 0.00 N ATOM 184 CA HIS A 13 1.723 -2.467 0.301 1.00 0.00 C ATOM 185 C HIS A 13 0.565 -1.615 0.790 1.00 0.00 C ATOM 186 O HIS A 13 -0.586 -1.877 0.514 1.00 0.00 O ATOM 187 CB HIS A 13 2.468 -3.025 1.509 1.00 0.00 C ATOM 188 CG HIS A 13 1.497 -3.765 2.389 1.00 0.00 C ATOM 189 ND1 HIS A 13 0.372 -3.353 3.059 1.00 0.00 N flip ATOM 190 CD2 HIS A 13 1.626 -5.117 2.664 1.00 0.00 C flip ATOM 191 CE1 HIS A 13 -0.190 -4.428 3.738 1.00 0.00 C flip ATOM 192 NE2 HIS A 13 0.604 -5.466 3.467 1.00 0.00 N flip ATOM 0 H HIS A 13 3.585 -1.550 -0.177 1.00 0.00 H new ATOM 0 HA HIS A 13 1.391 -3.302 -0.315 1.00 0.00 H new ATOM 0 HB2 HIS A 13 3.265 -3.694 1.183 1.00 0.00 H new ATOM 0 HB3 HIS A 13 2.939 -2.216 2.067 1.00 0.00 H new ATOM 0 HD2 HIS A 13 2.405 -5.771 2.300 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -1.078 -4.424 4.353 1.00 0.00 H new ATOM 0 HE2 HIS A 13 0.454 -6.409 3.825 1.00 0.00 H new ATOM 200 N HIS A 14 0.887 -0.571 1.501 1.00 0.00 N ATOM 201 CA HIS A 14 -0.171 0.347 2.006 1.00 0.00 C ATOM 202 C HIS A 14 -1.084 0.739 0.838 1.00 0.00 C ATOM 203 O HIS A 14 -2.264 0.958 1.009 1.00 0.00 O ATOM 204 CB HIS A 14 0.493 1.596 2.635 1.00 0.00 C ATOM 205 CG HIS A 14 0.419 2.791 1.711 1.00 0.00 C ATOM 206 ND1 HIS A 14 1.556 3.403 1.211 1.00 0.00 N ATOM 207 CD2 HIS A 14 -0.642 3.481 1.176 1.00 0.00 C ATOM 208 CE1 HIS A 14 1.162 4.405 0.409 1.00 0.00 C ATOM 209 NE2 HIS A 14 -0.170 4.500 0.354 1.00 0.00 N ATOM 0 H HIS A 14 1.841 -0.313 1.755 1.00 0.00 H new ATOM 0 HA HIS A 14 -0.771 -0.145 2.772 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.001 1.834 3.578 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.536 1.377 2.865 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.683 3.265 1.365 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.839 5.055 -0.126 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -0.722 5.174 -0.176 1.00 0.00 H new ATOM 217 N GLN A 15 -0.539 0.836 -0.346 1.00 0.00 N ATOM 218 CA GLN A 15 -1.373 1.218 -1.517 1.00 0.00 C ATOM 219 C GLN A 15 -2.470 0.182 -1.728 1.00 0.00 C ATOM 220 O GLN A 15 -3.632 0.508 -1.848 1.00 0.00 O ATOM 221 CB GLN A 15 -0.495 1.275 -2.765 1.00 0.00 C ATOM 222 CG GLN A 15 -0.797 2.556 -3.536 1.00 0.00 C ATOM 223 CD GLN A 15 0.269 3.599 -3.215 1.00 0.00 C ATOM 224 OE1 GLN A 15 0.906 3.528 -2.080 1.00 0.00 O flip ATOM 225 NE2 GLN A 15 0.526 4.488 -4.003 1.00 0.00 N flip ATOM 0 H GLN A 15 0.446 0.667 -0.550 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.824 2.193 -1.334 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.558 1.245 -2.485 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.682 0.405 -3.395 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.814 2.354 -4.607 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.784 2.933 -3.267 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.027 4.543 -4.891 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.241 5.179 -3.776 1.00 0.00 H new ATOM 234 N LYS A 16 -2.105 -1.064 -1.788 1.00 0.00 N ATOM 235 CA LYS A 16 -3.123 -2.131 -2.006 1.00 0.00 C ATOM 236 C LYS A 16 -4.100 -2.176 -0.829 1.00 0.00 C ATOM 237 O LYS A 16 -5.297 -2.248 -1.013 1.00 0.00 O ATOM 238 CB LYS A 16 -2.421 -3.483 -2.132 1.00 0.00 C ATOM 239 CG LYS A 16 -3.454 -4.567 -2.454 1.00 0.00 C ATOM 240 CD LYS A 16 -3.959 -5.200 -1.168 1.00 0.00 C ATOM 241 CE LYS A 16 -2.777 -5.705 -0.336 1.00 0.00 C ATOM 242 NZ LYS A 16 -3.242 -6.779 0.586 1.00 0.00 N ATOM 0 H LYS A 16 -1.144 -1.394 -1.696 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.676 -1.914 -2.920 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.666 -3.441 -2.917 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.903 -3.724 -1.204 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.287 -4.134 -3.008 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.007 -5.329 -3.093 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.533 -4.472 -0.595 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.632 -6.026 -1.399 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.994 -6.087 -0.991 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.343 -4.884 0.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.648 -6.784 1.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.232 -6.603 0.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.171 -7.701 0.109 1.00 0.00 H new ATOM 256 N LEU A 17 -3.606 -2.148 0.378 1.00 0.00 N ATOM 257 CA LEU A 17 -4.509 -2.202 1.551 1.00 0.00 C ATOM 258 C LEU A 17 -5.384 -0.948 1.591 1.00 0.00 C ATOM 259 O LEU A 17 -6.458 -0.947 2.160 1.00 0.00 O ATOM 260 CB LEU A 17 -3.652 -2.278 2.809 1.00 0.00 C ATOM 261 CG LEU A 17 -4.113 -3.453 3.671 1.00 0.00 C ATOM 262 CD1 LEU A 17 -5.612 -3.325 3.953 1.00 0.00 C ATOM 263 CD2 LEU A 17 -3.845 -4.762 2.923 1.00 0.00 C ATOM 0 H LEU A 17 -2.612 -2.090 0.598 1.00 0.00 H new ATOM 0 HA LEU A 17 -5.158 -3.075 1.486 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.603 -2.400 2.540 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.730 -1.348 3.372 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.567 -3.450 4.614 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.939 -4.163 4.568 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.804 -2.391 4.481 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.161 -3.329 3.011 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -4.172 -5.604 3.534 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.394 -4.762 1.981 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.778 -4.854 2.721 1.00 0.00 H new ATOM 275 N VAL A 18 -4.941 0.119 0.984 1.00 0.00 N ATOM 276 CA VAL A 18 -5.754 1.363 0.982 1.00 0.00 C ATOM 277 C VAL A 18 -6.830 1.239 -0.097 1.00 0.00 C ATOM 278 O VAL A 18 -7.944 1.694 0.064 1.00 0.00 O ATOM 279 CB VAL A 18 -4.841 2.555 0.681 1.00 0.00 C ATOM 280 CG1 VAL A 18 -5.676 3.749 0.206 1.00 0.00 C ATOM 281 CG2 VAL A 18 -4.081 2.943 1.951 1.00 0.00 C ATOM 0 H VAL A 18 -4.051 0.181 0.490 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.227 1.514 1.952 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.136 2.277 -0.103 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.018 4.592 -0.006 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.219 3.476 -0.699 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.386 4.029 0.984 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.430 3.791 1.740 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.792 3.216 2.731 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.479 2.099 2.287 1.00 0.00 H new ATOM 291 N PHE A 19 -6.500 0.612 -1.191 1.00 0.00 N ATOM 292 CA PHE A 19 -7.492 0.439 -2.283 1.00 0.00 C ATOM 293 C PHE A 19 -8.611 -0.469 -1.792 1.00 0.00 C ATOM 294 O PHE A 19 -9.770 -0.112 -1.806 1.00 0.00 O ATOM 295 CB PHE A 19 -6.809 -0.216 -3.483 1.00 0.00 C ATOM 296 CG PHE A 19 -6.871 0.716 -4.662 1.00 0.00 C ATOM 297 CD1 PHE A 19 -8.112 1.136 -5.153 1.00 0.00 C ATOM 298 CD2 PHE A 19 -5.688 1.158 -5.263 1.00 0.00 C ATOM 299 CE1 PHE A 19 -8.171 2.004 -6.252 1.00 0.00 C ATOM 300 CE2 PHE A 19 -5.745 2.027 -6.362 1.00 0.00 C ATOM 301 CZ PHE A 19 -6.988 2.450 -6.856 1.00 0.00 C ATOM 0 H PHE A 19 -5.581 0.211 -1.375 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.897 1.408 -2.574 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -5.771 -0.448 -3.243 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.299 -1.159 -3.725 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -9.023 0.792 -4.686 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.732 0.831 -4.881 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -9.128 2.329 -6.633 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.833 2.370 -6.828 1.00 0.00 H new ATOM 0 HZ PHE A 19 -7.033 3.120 -7.702 1.00 0.00 H new ATOM 311 N PHE A 20 -8.266 -1.644 -1.355 1.00 0.00 N ATOM 312 CA PHE A 20 -9.297 -2.586 -0.857 1.00 0.00 C ATOM 313 C PHE A 20 -10.027 -1.941 0.321 1.00 0.00 C ATOM 314 O PHE A 20 -11.220 -2.066 0.462 1.00 0.00 O ATOM 315 CB PHE A 20 -8.611 -3.888 -0.416 1.00 0.00 C ATOM 316 CG PHE A 20 -9.503 -4.665 0.526 1.00 0.00 C ATOM 317 CD1 PHE A 20 -9.651 -4.250 1.857 1.00 0.00 C ATOM 318 CD2 PHE A 20 -10.178 -5.806 0.069 1.00 0.00 C ATOM 319 CE1 PHE A 20 -10.474 -4.975 2.729 1.00 0.00 C ATOM 320 CE2 PHE A 20 -11.000 -6.530 0.942 1.00 0.00 C ATOM 321 CZ PHE A 20 -11.149 -6.114 2.271 1.00 0.00 C ATOM 0 H PHE A 20 -7.308 -1.993 -1.322 1.00 0.00 H new ATOM 0 HA PHE A 20 -10.019 -2.814 -1.641 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -8.377 -4.497 -1.290 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -7.665 -3.659 0.075 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -9.131 -3.372 2.210 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -10.064 -6.127 -0.956 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -10.588 -4.656 3.754 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -11.519 -7.409 0.590 1.00 0.00 H new ATOM 0 HZ PHE A 20 -11.785 -6.672 2.943 1.00 0.00 H new ATOM 331 N ALA A 21 -9.328 -1.244 1.168 1.00 0.00 N ATOM 332 CA ALA A 21 -10.012 -0.598 2.317 1.00 0.00 C ATOM 333 C ALA A 21 -10.945 0.494 1.788 1.00 0.00 C ATOM 334 O ALA A 21 -11.910 0.861 2.421 1.00 0.00 O ATOM 335 CB ALA A 21 -8.967 0.024 3.241 1.00 0.00 C ATOM 0 H ALA A 21 -8.320 -1.094 1.115 1.00 0.00 H new ATOM 0 HA ALA A 21 -10.589 -1.338 2.872 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -9.465 0.499 4.086 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.295 -0.753 3.606 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -8.393 0.770 2.691 1.00 0.00 H new ATOM 341 N GLU A 22 -10.668 1.012 0.627 1.00 0.00 N ATOM 342 CA GLU A 22 -11.538 2.075 0.059 1.00 0.00 C ATOM 343 C GLU A 22 -12.821 1.440 -0.467 1.00 0.00 C ATOM 344 O GLU A 22 -13.909 1.851 -0.128 1.00 0.00 O ATOM 345 CB GLU A 22 -10.803 2.780 -1.082 1.00 0.00 C ATOM 346 CG GLU A 22 -9.734 3.696 -0.508 1.00 0.00 C ATOM 347 CD GLU A 22 -9.993 5.135 -0.957 1.00 0.00 C ATOM 348 OE1 GLU A 22 -10.852 5.772 -0.371 1.00 0.00 O ATOM 349 OE2 GLU A 22 -9.328 5.575 -1.879 1.00 0.00 O ATOM 0 H GLU A 22 -9.874 0.744 0.045 1.00 0.00 H new ATOM 0 HA GLU A 22 -11.783 2.805 0.831 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -10.348 2.044 -1.745 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -11.508 3.357 -1.681 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -9.738 3.638 0.580 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -8.748 3.373 -0.841 1.00 0.00 H new ATOM 356 N ASP A 23 -12.704 0.433 -1.281 1.00 0.00 N ATOM 357 CA ASP A 23 -13.921 -0.238 -1.808 1.00 0.00 C ATOM 358 C ASP A 23 -14.526 -1.077 -0.692 1.00 0.00 C ATOM 359 O ASP A 23 -15.639 -0.863 -0.258 1.00 0.00 O ATOM 360 CB ASP A 23 -13.534 -1.155 -2.962 1.00 0.00 C ATOM 361 CG ASP A 23 -14.176 -0.655 -4.257 1.00 0.00 C ATOM 362 OD1 ASP A 23 -15.165 0.054 -4.170 1.00 0.00 O ATOM 363 OD2 ASP A 23 -13.667 -0.989 -5.315 1.00 0.00 O ATOM 0 H ASP A 23 -11.818 0.045 -1.605 1.00 0.00 H new ATOM 0 HA ASP A 23 -14.637 0.506 -2.159 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.450 -1.182 -3.069 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -13.859 -2.174 -2.754 1.00 0.00 H new ATOM 368 N VAL A 24 -13.786 -2.043 -0.235 1.00 0.00 N ATOM 369 CA VAL A 24 -14.284 -2.927 0.846 1.00 0.00 C ATOM 370 C VAL A 24 -14.548 -2.134 2.122 1.00 0.00 C ATOM 371 O VAL A 24 -15.551 -2.319 2.781 1.00 0.00 O ATOM 372 CB VAL A 24 -13.243 -4.002 1.128 1.00 0.00 C ATOM 373 CG1 VAL A 24 -13.727 -4.904 2.261 1.00 0.00 C ATOM 374 CG2 VAL A 24 -13.034 -4.824 -0.139 1.00 0.00 C ATOM 0 H VAL A 24 -12.847 -2.259 -0.569 1.00 0.00 H new ATOM 0 HA VAL A 24 -15.221 -3.381 0.522 1.00 0.00 H new ATOM 0 HB VAL A 24 -12.302 -3.540 1.427 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -12.979 -5.672 2.460 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -13.882 -4.307 3.160 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -14.666 -5.378 1.973 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -12.290 -5.598 0.048 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -13.976 -5.288 -0.431 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -12.686 -4.174 -0.941 1.00 0.00 H new ATOM 384 N GLY A 25 -13.658 -1.262 2.483 1.00 0.00 N ATOM 385 CA GLY A 25 -13.868 -0.473 3.724 1.00 0.00 C ATOM 386 C GLY A 25 -15.046 0.469 3.517 1.00 0.00 C ATOM 387 O GLY A 25 -15.900 0.607 4.370 1.00 0.00 O ATOM 0 H GLY A 25 -12.796 -1.060 1.976 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -14.061 -1.138 4.565 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.970 0.095 3.966 1.00 0.00 H new ATOM 391 N SER A 26 -15.106 1.119 2.389 1.00 0.00 N ATOM 392 CA SER A 26 -16.246 2.047 2.144 1.00 0.00 C ATOM 393 C SER A 26 -17.559 1.319 2.436 1.00 0.00 C ATOM 394 O SER A 26 -18.419 1.825 3.130 1.00 0.00 O ATOM 395 CB SER A 26 -16.242 2.521 0.691 1.00 0.00 C ATOM 396 OG SER A 26 -16.186 1.395 -0.173 1.00 0.00 O ATOM 0 H SER A 26 -14.424 1.050 1.634 1.00 0.00 H new ATOM 0 HA SER A 26 -16.146 2.913 2.798 1.00 0.00 H new ATOM 0 HB2 SER A 26 -17.138 3.106 0.486 1.00 0.00 H new ATOM 0 HB3 SER A 26 -15.387 3.173 0.512 1.00 0.00 H new ATOM 0 HG SER A 26 -15.390 0.863 0.035 1.00 0.00 H new ATOM 402 N ASN A 27 -17.722 0.137 1.909 1.00 0.00 N ATOM 403 CA ASN A 27 -18.981 -0.623 2.154 1.00 0.00 C ATOM 404 C ASN A 27 -18.697 -1.797 3.093 1.00 0.00 C ATOM 405 O ASN A 27 -19.148 -2.904 2.872 1.00 0.00 O ATOM 406 CB ASN A 27 -19.519 -1.155 0.825 1.00 0.00 C ATOM 407 CG ASN A 27 -18.604 -2.251 0.304 1.00 0.00 C ATOM 408 OD1 ASN A 27 -17.581 -2.542 0.888 1.00 0.00 O ATOM 409 ND2 ASN A 27 -18.937 -2.874 -0.785 1.00 0.00 N ATOM 0 H ASN A 27 -17.038 -0.336 1.319 1.00 0.00 H new ATOM 0 HA ASN A 27 -19.719 0.036 2.611 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -20.528 -1.544 0.960 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -19.584 -0.346 0.098 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -18.338 -3.612 -1.154 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -19.798 -2.625 -1.272 1.00 0.00 H new ATOM 416 N LYS A 28 -17.954 -1.569 4.142 1.00 0.00 N ATOM 417 CA LYS A 28 -17.646 -2.676 5.092 1.00 0.00 C ATOM 418 C LYS A 28 -18.541 -2.555 6.326 1.00 0.00 C ATOM 419 O LYS A 28 -18.047 -2.117 7.352 1.00 0.00 O ATOM 420 CB LYS A 28 -16.178 -2.591 5.517 1.00 0.00 C ATOM 421 CG LYS A 28 -15.400 -3.757 4.904 1.00 0.00 C ATOM 422 CD LYS A 28 -14.921 -4.691 6.016 1.00 0.00 C ATOM 423 CE LYS A 28 -15.732 -5.987 5.980 1.00 0.00 C ATOM 424 NZ LYS A 28 -15.880 -6.520 7.364 1.00 0.00 N ATOM 425 OXT LYS A 28 -19.706 -2.901 6.224 1.00 0.00 O ATOM 0 H LYS A 28 -17.547 -0.665 4.382 1.00 0.00 H new ATOM 0 HA LYS A 28 -17.828 -3.633 4.604 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -15.749 -1.643 5.192 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -16.101 -2.620 6.604 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -16.033 -4.302 4.204 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -14.548 -3.382 4.337 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -13.861 -4.910 5.890 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -15.033 -4.206 6.986 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -16.713 -5.802 5.543 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -15.235 -6.722 5.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -16.432 -7.401 7.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -14.940 -6.711 7.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -16.372 -5.820 7.955 1.00 0.00 H new