USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=5 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= -9.16! C(o=-12!,f=-12!) USER MOD Set 1.2: A 15 GLN :FLIP amide:sc= -2.34! C(o=-16!,f=-12!) USER MOD Single : A 6 HIS : no HD1:sc= -0.0139 X(o=-0.014,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS :FLIP no HD1:sc= -1.05 F(o=-2.5!,f=-1.1) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -7.99! C(o=-8!,f=-21!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 17.759 -5.958 -0.313 1.00 0.00 N ATOM 16 CA ALA A 2 16.696 -6.225 0.695 1.00 0.00 C ATOM 17 C ALA A 2 15.990 -4.916 1.051 1.00 0.00 C ATOM 18 O ALA A 2 14.860 -4.684 0.668 1.00 0.00 O ATOM 19 CB ALA A 2 17.332 -6.822 1.952 1.00 0.00 C ATOM 0 HA ALA A 2 15.970 -6.927 0.285 1.00 0.00 H new ATOM 0 HB1 ALA A 2 16.557 -7.019 2.693 1.00 0.00 H new ATOM 0 HB2 ALA A 2 17.836 -7.754 1.697 1.00 0.00 H new ATOM 0 HB3 ALA A 2 18.056 -6.118 2.363 1.00 0.00 H new ATOM 25 N GLU A 3 16.647 -4.056 1.782 1.00 0.00 N ATOM 26 CA GLU A 3 16.012 -2.764 2.160 1.00 0.00 C ATOM 27 C GLU A 3 15.320 -2.148 0.945 1.00 0.00 C ATOM 28 O GLU A 3 14.311 -1.481 1.065 1.00 0.00 O ATOM 29 CB GLU A 3 17.069 -1.813 2.681 1.00 0.00 C ATOM 30 CG GLU A 3 18.155 -1.606 1.623 1.00 0.00 C ATOM 31 CD GLU A 3 19.516 -1.470 2.306 1.00 0.00 C ATOM 32 OE1 GLU A 3 19.648 -1.953 3.419 1.00 0.00 O ATOM 33 OE2 GLU A 3 20.403 -0.886 1.706 1.00 0.00 O ATOM 0 H GLU A 3 17.595 -4.193 2.133 1.00 0.00 H new ATOM 0 HA GLU A 3 15.270 -2.944 2.938 1.00 0.00 H new ATOM 0 HB2 GLU A 3 16.614 -0.857 2.939 1.00 0.00 H new ATOM 0 HB3 GLU A 3 17.511 -2.212 3.594 1.00 0.00 H new ATOM 0 HG2 GLU A 3 18.167 -2.447 0.930 1.00 0.00 H new ATOM 0 HG3 GLU A 3 17.940 -0.713 1.036 1.00 0.00 H new ATOM 40 N PHE A 4 15.852 -2.364 -0.227 1.00 0.00 N ATOM 41 CA PHE A 4 15.221 -1.790 -1.449 1.00 0.00 C ATOM 42 C PHE A 4 13.791 -2.315 -1.584 1.00 0.00 C ATOM 43 O PHE A 4 12.837 -1.561 -1.562 1.00 0.00 O ATOM 44 CB PHE A 4 16.029 -2.188 -2.676 1.00 0.00 C ATOM 45 CG PHE A 4 16.435 -0.935 -3.401 1.00 0.00 C ATOM 46 CD1 PHE A 4 15.453 -0.056 -3.876 1.00 0.00 C ATOM 47 CD2 PHE A 4 17.789 -0.648 -3.595 1.00 0.00 C ATOM 48 CE1 PHE A 4 15.830 1.114 -4.550 1.00 0.00 C ATOM 49 CE2 PHE A 4 18.168 0.521 -4.269 1.00 0.00 C ATOM 50 CZ PHE A 4 17.187 1.402 -4.747 1.00 0.00 C ATOM 0 H PHE A 4 16.696 -2.913 -0.391 1.00 0.00 H new ATOM 0 HA PHE A 4 15.200 -0.703 -1.367 1.00 0.00 H new ATOM 0 HB2 PHE A 4 16.910 -2.759 -2.382 1.00 0.00 H new ATOM 0 HB3 PHE A 4 15.437 -2.829 -3.329 1.00 0.00 H new ATOM 0 HD1 PHE A 4 14.407 -0.279 -3.723 1.00 0.00 H new ATOM 0 HD2 PHE A 4 18.543 -1.327 -3.226 1.00 0.00 H new ATOM 0 HE1 PHE A 4 15.075 1.793 -4.917 1.00 0.00 H new ATOM 0 HE2 PHE A 4 19.214 0.743 -4.420 1.00 0.00 H new ATOM 0 HZ PHE A 4 17.478 2.303 -5.267 1.00 0.00 H new ATOM 60 N ARG A 5 13.631 -3.604 -1.722 1.00 0.00 N ATOM 61 CA ARG A 5 12.260 -4.173 -1.856 1.00 0.00 C ATOM 62 C ARG A 5 11.480 -3.935 -0.568 1.00 0.00 C ATOM 63 O ARG A 5 10.280 -4.121 -0.508 1.00 0.00 O ATOM 64 CB ARG A 5 12.343 -5.674 -2.136 1.00 0.00 C ATOM 65 CG ARG A 5 13.365 -5.947 -3.229 1.00 0.00 C ATOM 66 CD ARG A 5 13.386 -7.442 -3.474 1.00 0.00 C ATOM 67 NE ARG A 5 14.311 -7.759 -4.598 1.00 0.00 N ATOM 68 CZ ARG A 5 14.716 -8.987 -4.788 1.00 0.00 C ATOM 69 NH1 ARG A 5 14.313 -9.943 -3.993 1.00 0.00 N ATOM 70 NH2 ARG A 5 15.525 -9.261 -5.774 1.00 0.00 N ATOM 0 H ARG A 5 14.389 -4.286 -1.748 1.00 0.00 H new ATOM 0 HA ARG A 5 11.750 -3.683 -2.685 1.00 0.00 H new ATOM 0 HB2 ARG A 5 12.621 -6.206 -1.226 1.00 0.00 H new ATOM 0 HB3 ARG A 5 11.366 -6.050 -2.439 1.00 0.00 H new ATOM 0 HG2 ARG A 5 13.101 -5.413 -4.142 1.00 0.00 H new ATOM 0 HG3 ARG A 5 14.351 -5.595 -2.928 1.00 0.00 H new ATOM 0 HD2 ARG A 5 13.705 -7.963 -2.571 1.00 0.00 H new ATOM 0 HD3 ARG A 5 12.382 -7.795 -3.708 1.00 0.00 H new ATOM 0 HE ARG A 5 14.629 -7.016 -5.221 1.00 0.00 H new ATOM 0 HH11 ARG A 5 13.680 -9.732 -3.221 1.00 0.00 H new ATOM 0 HH12 ARG A 5 14.631 -10.900 -4.144 1.00 0.00 H new ATOM 0 HH21 ARG A 5 15.841 -8.517 -6.396 1.00 0.00 H new ATOM 0 HH22 ARG A 5 15.841 -10.219 -5.923 1.00 0.00 H new ATOM 84 N HIS A 6 12.153 -3.516 0.458 1.00 0.00 N ATOM 85 CA HIS A 6 11.462 -3.254 1.750 1.00 0.00 C ATOM 86 C HIS A 6 10.666 -1.956 1.634 1.00 0.00 C ATOM 87 O HIS A 6 9.453 -1.964 1.620 1.00 0.00 O ATOM 88 CB HIS A 6 12.495 -3.123 2.870 1.00 0.00 C ATOM 89 CG HIS A 6 11.945 -3.732 4.131 1.00 0.00 C ATOM 90 ND1 HIS A 6 12.248 -5.027 4.518 1.00 0.00 N ATOM 91 CD2 HIS A 6 11.107 -3.236 5.101 1.00 0.00 C ATOM 92 CE1 HIS A 6 11.603 -5.267 5.675 1.00 0.00 C ATOM 93 NE2 HIS A 6 10.894 -4.208 6.075 1.00 0.00 N ATOM 0 H HIS A 6 13.158 -3.341 0.461 1.00 0.00 H new ATOM 0 HA HIS A 6 10.789 -4.080 1.980 1.00 0.00 H new ATOM 0 HB2 HIS A 6 13.421 -3.623 2.586 1.00 0.00 H new ATOM 0 HB3 HIS A 6 12.737 -2.073 3.036 1.00 0.00 H new ATOM 0 HD2 HIS A 6 10.679 -2.244 5.107 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.653 -6.202 6.214 1.00 0.00 H new ATOM 0 HE2 HIS A 6 10.320 -4.128 6.914 1.00 0.00 H new ATOM 101 N ASP A 7 11.340 -0.841 1.549 1.00 0.00 N ATOM 102 CA ASP A 7 10.622 0.459 1.431 1.00 0.00 C ATOM 103 C ASP A 7 9.638 0.395 0.260 1.00 0.00 C ATOM 104 O ASP A 7 8.511 0.842 0.360 1.00 0.00 O ATOM 105 CB ASP A 7 11.633 1.581 1.186 1.00 0.00 C ATOM 106 CG ASP A 7 12.724 1.529 2.256 1.00 0.00 C ATOM 107 OD1 ASP A 7 12.418 1.818 3.401 1.00 0.00 O ATOM 108 OD2 ASP A 7 13.848 1.201 1.912 1.00 0.00 O ATOM 0 H ASP A 7 12.358 -0.775 1.556 1.00 0.00 H new ATOM 0 HA ASP A 7 10.077 0.657 2.354 1.00 0.00 H new ATOM 0 HB2 ASP A 7 12.075 1.476 0.195 1.00 0.00 H new ATOM 0 HB3 ASP A 7 11.131 2.548 1.210 1.00 0.00 H new ATOM 113 N SER A 8 10.052 -0.160 -0.848 1.00 0.00 N ATOM 114 CA SER A 8 9.135 -0.252 -2.018 1.00 0.00 C ATOM 115 C SER A 8 7.832 -0.923 -1.579 1.00 0.00 C ATOM 116 O SER A 8 6.772 -0.327 -1.610 1.00 0.00 O ATOM 117 CB SER A 8 9.792 -1.083 -3.121 1.00 0.00 C ATOM 118 OG SER A 8 9.455 -0.534 -4.387 1.00 0.00 O ATOM 0 H SER A 8 10.983 -0.552 -0.992 1.00 0.00 H new ATOM 0 HA SER A 8 8.925 0.747 -2.399 1.00 0.00 H new ATOM 0 HB2 SER A 8 10.874 -1.090 -2.991 1.00 0.00 H new ATOM 0 HB3 SER A 8 9.457 -2.119 -3.060 1.00 0.00 H new ATOM 0 HG SER A 8 9.876 -1.064 -5.096 1.00 0.00 H new ATOM 124 N GLY A 9 7.904 -2.158 -1.162 1.00 0.00 N ATOM 125 CA GLY A 9 6.672 -2.863 -0.713 1.00 0.00 C ATOM 126 C GLY A 9 6.194 -2.259 0.609 1.00 0.00 C ATOM 127 O GLY A 9 5.153 -2.611 1.121 1.00 0.00 O ATOM 0 H GLY A 9 8.762 -2.708 -1.113 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.892 -2.773 -1.469 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.874 -3.927 -0.588 1.00 0.00 H new ATOM 131 N TYR A 10 6.949 -1.352 1.166 1.00 0.00 N ATOM 132 CA TYR A 10 6.549 -0.725 2.449 1.00 0.00 C ATOM 133 C TYR A 10 5.374 0.222 2.215 1.00 0.00 C ATOM 134 O TYR A 10 4.276 0.012 2.703 1.00 0.00 O ATOM 135 CB TYR A 10 7.730 0.076 2.991 1.00 0.00 C ATOM 136 CG TYR A 10 7.556 0.270 4.467 1.00 0.00 C ATOM 137 CD1 TYR A 10 6.459 0.990 4.951 1.00 0.00 C ATOM 138 CD2 TYR A 10 8.491 -0.272 5.352 1.00 0.00 C ATOM 139 CE1 TYR A 10 6.297 1.170 6.331 1.00 0.00 C ATOM 140 CE2 TYR A 10 8.332 -0.095 6.732 1.00 0.00 C ATOM 141 CZ TYR A 10 7.234 0.628 7.222 1.00 0.00 C ATOM 142 OH TYR A 10 7.076 0.804 8.582 1.00 0.00 O ATOM 0 H TYR A 10 7.833 -1.018 0.781 1.00 0.00 H new ATOM 0 HA TYR A 10 6.256 -1.498 3.159 1.00 0.00 H new ATOM 0 HB2 TYR A 10 8.664 -0.448 2.788 1.00 0.00 H new ATOM 0 HB3 TYR A 10 7.791 1.042 2.490 1.00 0.00 H new ATOM 0 HD1 TYR A 10 5.738 1.406 4.263 1.00 0.00 H new ATOM 0 HD2 TYR A 10 9.336 -0.827 4.972 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.451 1.726 6.708 1.00 0.00 H new ATOM 0 HE2 TYR A 10 9.053 -0.514 7.418 1.00 0.00 H new ATOM 0 HH TYR A 10 7.812 0.364 9.056 1.00 0.00 H new ATOM 152 N GLU A 11 5.592 1.264 1.462 1.00 0.00 N ATOM 153 CA GLU A 11 4.491 2.216 1.197 1.00 0.00 C ATOM 154 C GLU A 11 3.498 1.532 0.275 1.00 0.00 C ATOM 155 O GLU A 11 2.302 1.662 0.411 1.00 0.00 O ATOM 156 CB GLU A 11 5.042 3.475 0.526 1.00 0.00 C ATOM 157 CG GLU A 11 5.169 4.593 1.563 1.00 0.00 C ATOM 158 CD GLU A 11 4.213 5.733 1.206 1.00 0.00 C ATOM 159 OE1 GLU A 11 3.805 5.800 0.058 1.00 0.00 O ATOM 160 OE2 GLU A 11 3.904 6.519 2.087 1.00 0.00 O ATOM 0 H GLU A 11 6.484 1.493 1.022 1.00 0.00 H new ATOM 0 HA GLU A 11 4.007 2.507 2.129 1.00 0.00 H new ATOM 0 HB2 GLU A 11 6.014 3.266 0.080 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.381 3.788 -0.282 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.939 4.209 2.557 1.00 0.00 H new ATOM 0 HG3 GLU A 11 6.195 4.961 1.593 1.00 0.00 H new ATOM 167 N VAL A 12 3.989 0.774 -0.654 1.00 0.00 N ATOM 168 CA VAL A 12 3.069 0.061 -1.570 1.00 0.00 C ATOM 169 C VAL A 12 2.197 -0.857 -0.741 1.00 0.00 C ATOM 170 O VAL A 12 1.020 -1.013 -0.990 1.00 0.00 O ATOM 171 CB VAL A 12 3.882 -0.711 -2.578 1.00 0.00 C ATOM 172 CG1 VAL A 12 3.041 -1.823 -3.212 1.00 0.00 C ATOM 173 CG2 VAL A 12 4.292 0.296 -3.625 1.00 0.00 C ATOM 0 H VAL A 12 4.983 0.617 -0.819 1.00 0.00 H new ATOM 0 HA VAL A 12 2.431 0.757 -2.114 1.00 0.00 H new ATOM 0 HB VAL A 12 4.745 -1.190 -2.114 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.646 -2.368 -3.937 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.699 -2.508 -2.436 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.179 -1.385 -3.715 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.888 -0.199 -4.392 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.402 0.730 -4.081 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.882 1.085 -3.159 1.00 0.00 H new ATOM 183 N HIS A 13 2.760 -1.426 0.277 1.00 0.00 N ATOM 184 CA HIS A 13 1.945 -2.285 1.168 1.00 0.00 C ATOM 185 C HIS A 13 0.772 -1.430 1.611 1.00 0.00 C ATOM 186 O HIS A 13 -0.377 -1.753 1.397 1.00 0.00 O ATOM 187 CB HIS A 13 2.753 -2.683 2.399 1.00 0.00 C ATOM 188 CG HIS A 13 1.834 -3.304 3.415 1.00 0.00 C ATOM 189 ND1 HIS A 13 0.778 -2.793 4.127 1.00 0.00 N flip ATOM 190 CD2 HIS A 13 1.948 -4.630 3.805 1.00 0.00 C flip ATOM 191 CE1 HIS A 13 0.241 -3.783 4.945 1.00 0.00 C flip ATOM 192 NE2 HIS A 13 0.982 -4.869 4.712 1.00 0.00 N flip ATOM 0 H HIS A 13 3.744 -1.336 0.532 1.00 0.00 H new ATOM 0 HA HIS A 13 1.629 -3.194 0.655 1.00 0.00 H new ATOM 0 HB2 HIS A 13 3.537 -3.388 2.122 1.00 0.00 H new ATOM 0 HB3 HIS A 13 3.246 -1.808 2.824 1.00 0.00 H new ATOM 0 HD2 HIS A 13 2.678 -5.341 3.447 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -0.595 -3.692 5.622 1.00 0.00 H new ATOM 0 HE2 HIS A 13 0.834 -5.770 5.166 1.00 0.00 H new ATOM 200 N HIS A 14 1.078 -0.313 2.211 1.00 0.00 N ATOM 201 CA HIS A 14 0.001 0.613 2.657 1.00 0.00 C ATOM 202 C HIS A 14 -0.962 0.834 1.486 1.00 0.00 C ATOM 203 O HIS A 14 -2.141 1.047 1.672 1.00 0.00 O ATOM 204 CB HIS A 14 0.630 1.948 3.121 1.00 0.00 C ATOM 205 CG HIS A 14 0.468 3.034 2.080 1.00 0.00 C ATOM 206 ND1 HIS A 14 1.558 3.635 1.473 1.00 0.00 N ATOM 207 CD2 HIS A 14 -0.642 3.615 1.517 1.00 0.00 C ATOM 208 CE1 HIS A 14 1.090 4.525 0.584 1.00 0.00 C ATOM 209 NE2 HIS A 14 -0.247 4.557 0.571 1.00 0.00 N ATOM 0 H HIS A 14 2.028 -0.002 2.412 1.00 0.00 H new ATOM 0 HA HIS A 14 -0.550 0.190 3.497 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.164 2.265 4.054 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.689 1.798 3.329 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.665 3.377 1.770 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.717 5.140 -0.044 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -0.848 5.145 -0.007 1.00 0.00 H new ATOM 217 N GLN A 15 -0.460 0.793 0.281 1.00 0.00 N ATOM 218 CA GLN A 15 -1.340 1.002 -0.898 1.00 0.00 C ATOM 219 C GLN A 15 -2.376 -0.115 -0.973 1.00 0.00 C ATOM 220 O GLN A 15 -3.550 0.123 -1.157 1.00 0.00 O ATOM 221 CB GLN A 15 -0.493 0.981 -2.168 1.00 0.00 C ATOM 222 CG GLN A 15 -0.907 2.138 -3.067 1.00 0.00 C ATOM 223 CD GLN A 15 0.090 3.282 -2.907 1.00 0.00 C ATOM 224 OE1 GLN A 15 0.758 3.392 -1.793 1.00 0.00 O flip ATOM 225 NE2 GLN A 15 0.264 4.085 -3.803 1.00 0.00 N flip ATOM 0 H GLN A 15 0.522 0.624 0.065 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.847 1.962 -0.803 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.564 1.062 -1.915 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.624 0.034 -2.691 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.940 1.812 -4.107 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.910 2.475 -2.806 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.259 3.998 -4.674 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.933 4.846 -3.683 1.00 0.00 H new ATOM 234 N LYS A 16 -1.941 -1.333 -0.844 1.00 0.00 N ATOM 235 CA LYS A 16 -2.891 -2.479 -0.918 1.00 0.00 C ATOM 236 C LYS A 16 -3.878 -2.423 0.251 1.00 0.00 C ATOM 237 O LYS A 16 -5.070 -2.571 0.073 1.00 0.00 O ATOM 238 CB LYS A 16 -2.110 -3.791 -0.854 1.00 0.00 C ATOM 239 CG LYS A 16 -3.078 -4.967 -0.991 1.00 0.00 C ATOM 240 CD LYS A 16 -3.414 -5.517 0.382 1.00 0.00 C ATOM 241 CE LYS A 16 -2.127 -5.895 1.118 1.00 0.00 C ATOM 242 NZ LYS A 16 -2.359 -7.127 1.923 1.00 0.00 N ATOM 0 H LYS A 16 -0.966 -1.588 -0.690 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.444 -2.421 -1.856 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.366 -3.823 -1.650 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.569 -3.859 0.090 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.988 -4.644 -1.496 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.632 -5.748 -1.607 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.967 -4.774 0.956 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.059 -6.390 0.286 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.322 -6.061 0.403 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.813 -5.077 1.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.484 -7.384 2.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.115 -6.952 2.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.639 -7.906 1.293 1.00 0.00 H new ATOM 256 N LEU A 17 -3.397 -2.222 1.449 1.00 0.00 N ATOM 257 CA LEU A 17 -4.307 -2.172 2.616 1.00 0.00 C ATOM 258 C LEU A 17 -5.253 -0.976 2.492 1.00 0.00 C ATOM 259 O LEU A 17 -6.366 -1.001 2.982 1.00 0.00 O ATOM 260 CB LEU A 17 -3.464 -2.037 3.877 1.00 0.00 C ATOM 261 CG LEU A 17 -3.931 -3.065 4.907 1.00 0.00 C ATOM 262 CD1 LEU A 17 -5.453 -2.997 5.041 1.00 0.00 C ATOM 263 CD2 LEU A 17 -3.522 -4.465 4.440 1.00 0.00 C ATOM 0 H LEU A 17 -2.409 -2.091 1.664 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.905 -3.082 2.661 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.411 -2.192 3.643 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.555 -1.030 4.284 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.473 -2.851 5.873 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.787 -3.730 5.775 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.745 -1.999 5.366 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.913 -3.214 4.077 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.852 -5.203 5.171 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.984 -4.677 3.476 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.438 -4.513 4.341 1.00 0.00 H new ATOM 275 N VAL A 18 -4.829 0.065 1.832 1.00 0.00 N ATOM 276 CA VAL A 18 -5.711 1.250 1.671 1.00 0.00 C ATOM 277 C VAL A 18 -6.711 0.956 0.554 1.00 0.00 C ATOM 278 O VAL A 18 -7.828 1.438 0.555 1.00 0.00 O ATOM 279 CB VAL A 18 -4.850 2.461 1.305 1.00 0.00 C ATOM 280 CG1 VAL A 18 -5.726 3.564 0.706 1.00 0.00 C ATOM 281 CG2 VAL A 18 -4.160 2.989 2.564 1.00 0.00 C ATOM 0 H VAL A 18 -3.910 0.145 1.398 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.249 1.463 2.595 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.102 2.161 0.571 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.105 4.422 0.448 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.219 3.190 -0.192 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.479 3.866 1.434 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.546 3.852 2.307 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.913 3.284 3.295 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.529 2.208 2.988 1.00 0.00 H new ATOM 291 N PHE A 19 -6.316 0.152 -0.392 1.00 0.00 N ATOM 292 CA PHE A 19 -7.228 -0.200 -1.510 1.00 0.00 C ATOM 293 C PHE A 19 -8.313 -1.131 -0.983 1.00 0.00 C ATOM 294 O PHE A 19 -9.435 -1.118 -1.442 1.00 0.00 O ATOM 295 CB PHE A 19 -6.432 -0.912 -2.604 1.00 0.00 C ATOM 296 CG PHE A 19 -6.752 -0.294 -3.940 1.00 0.00 C ATOM 297 CD1 PHE A 19 -8.055 -0.362 -4.448 1.00 0.00 C ATOM 298 CD2 PHE A 19 -5.746 0.348 -4.672 1.00 0.00 C ATOM 299 CE1 PHE A 19 -8.352 0.211 -5.692 1.00 0.00 C ATOM 300 CE2 PHE A 19 -6.042 0.922 -5.915 1.00 0.00 C ATOM 301 CZ PHE A 19 -7.346 0.854 -6.425 1.00 0.00 C ATOM 0 H PHE A 19 -5.393 -0.279 -0.437 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.682 0.702 -1.921 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -5.364 -0.833 -2.401 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -6.677 -1.974 -2.614 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -8.831 -0.856 -3.882 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.742 0.401 -4.278 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -9.356 0.157 -6.086 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -5.266 1.417 -6.480 1.00 0.00 H new ATOM 0 HZ PHE A 19 -7.575 1.297 -7.383 1.00 0.00 H new ATOM 311 N PHE A 20 -7.982 -1.949 -0.025 1.00 0.00 N ATOM 312 CA PHE A 20 -8.991 -2.886 0.533 1.00 0.00 C ATOM 313 C PHE A 20 -9.948 -2.117 1.439 1.00 0.00 C ATOM 314 O PHE A 20 -11.137 -2.294 1.381 1.00 0.00 O ATOM 315 CB PHE A 20 -8.278 -3.973 1.342 1.00 0.00 C ATOM 316 CG PHE A 20 -9.291 -4.821 2.079 1.00 0.00 C ATOM 317 CD1 PHE A 20 -9.918 -4.327 3.233 1.00 0.00 C ATOM 318 CD2 PHE A 20 -9.597 -6.108 1.614 1.00 0.00 C ATOM 319 CE1 PHE A 20 -10.849 -5.120 3.918 1.00 0.00 C ATOM 320 CE2 PHE A 20 -10.526 -6.900 2.301 1.00 0.00 C ATOM 321 CZ PHE A 20 -11.151 -6.406 3.452 1.00 0.00 C ATOM 0 H PHE A 20 -7.055 -2.008 0.396 1.00 0.00 H new ATOM 0 HA PHE A 20 -9.554 -3.348 -0.278 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -7.682 -4.599 0.678 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -7.589 -3.516 2.052 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -9.683 -3.336 3.593 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -9.116 -6.489 0.725 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -11.333 -4.739 4.805 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -10.760 -7.892 1.943 1.00 0.00 H new ATOM 0 HZ PHE A 20 -11.867 -7.017 3.981 1.00 0.00 H new ATOM 331 N ALA A 21 -9.448 -1.259 2.278 1.00 0.00 N ATOM 332 CA ALA A 21 -10.361 -0.496 3.172 1.00 0.00 C ATOM 333 C ALA A 21 -11.218 0.456 2.332 1.00 0.00 C ATOM 334 O ALA A 21 -12.310 0.822 2.716 1.00 0.00 O ATOM 335 CB ALA A 21 -9.533 0.305 4.173 1.00 0.00 C ATOM 0 H ALA A 21 -8.455 -1.053 2.385 1.00 0.00 H new ATOM 0 HA ALA A 21 -11.011 -1.186 3.709 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -10.198 0.865 4.830 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.924 -0.375 4.768 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -8.884 0.998 3.637 1.00 0.00 H new ATOM 341 N GLU A 22 -10.734 0.863 1.191 1.00 0.00 N ATOM 342 CA GLU A 22 -11.523 1.790 0.335 1.00 0.00 C ATOM 343 C GLU A 22 -12.594 1.004 -0.418 1.00 0.00 C ATOM 344 O GLU A 22 -13.768 1.271 -0.299 1.00 0.00 O ATOM 345 CB GLU A 22 -10.592 2.479 -0.664 1.00 0.00 C ATOM 346 CG GLU A 22 -9.752 3.518 0.063 1.00 0.00 C ATOM 347 CD GLU A 22 -9.979 4.893 -0.567 1.00 0.00 C ATOM 348 OE1 GLU A 22 -11.127 5.236 -0.795 1.00 0.00 O ATOM 349 OE2 GLU A 22 -9.000 5.580 -0.811 1.00 0.00 O ATOM 0 H GLU A 22 -9.825 0.593 0.815 1.00 0.00 H new ATOM 0 HA GLU A 22 -12.002 2.543 0.961 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -9.946 1.743 -1.143 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -11.175 2.954 -1.453 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -10.019 3.542 1.119 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -8.697 3.251 0.007 1.00 0.00 H new ATOM 356 N ASP A 23 -12.209 0.026 -1.180 1.00 0.00 N ATOM 357 CA ASP A 23 -13.227 -0.776 -1.907 1.00 0.00 C ATOM 358 C ASP A 23 -14.093 -1.473 -0.868 1.00 0.00 C ATOM 359 O ASP A 23 -15.300 -1.348 -0.845 1.00 0.00 O ATOM 360 CB ASP A 23 -12.530 -1.828 -2.760 1.00 0.00 C ATOM 361 CG ASP A 23 -12.785 -1.544 -4.241 1.00 0.00 C ATOM 362 OD1 ASP A 23 -13.910 -1.733 -4.675 1.00 0.00 O ATOM 363 OD2 ASP A 23 -11.853 -1.142 -4.917 1.00 0.00 O ATOM 0 H ASP A 23 -11.240 -0.253 -1.332 1.00 0.00 H new ATOM 0 HA ASP A 23 -13.830 -0.136 -2.551 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -11.459 -1.822 -2.558 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.898 -2.821 -2.502 1.00 0.00 H new ATOM 368 N VAL A 24 -13.458 -2.211 -0.008 1.00 0.00 N ATOM 369 CA VAL A 24 -14.188 -2.946 1.056 1.00 0.00 C ATOM 370 C VAL A 24 -14.851 -1.974 2.029 1.00 0.00 C ATOM 371 O VAL A 24 -16.054 -1.950 2.178 1.00 0.00 O ATOM 372 CB VAL A 24 -13.198 -3.820 1.825 1.00 0.00 C ATOM 373 CG1 VAL A 24 -13.953 -4.802 2.712 1.00 0.00 C ATOM 374 CG2 VAL A 24 -12.330 -4.592 0.831 1.00 0.00 C ATOM 0 H VAL A 24 -12.446 -2.338 0.003 1.00 0.00 H new ATOM 0 HA VAL A 24 -14.960 -3.559 0.592 1.00 0.00 H new ATOM 0 HB VAL A 24 -12.568 -3.188 2.450 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -13.241 -5.422 3.257 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -14.571 -4.251 3.421 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -14.588 -5.437 2.094 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -11.622 -5.217 1.375 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -12.964 -5.221 0.206 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -11.784 -3.889 0.202 1.00 0.00 H new ATOM 384 N GLY A 25 -14.070 -1.189 2.705 1.00 0.00 N ATOM 385 CA GLY A 25 -14.635 -0.231 3.696 1.00 0.00 C ATOM 386 C GLY A 25 -15.732 0.611 3.049 1.00 0.00 C ATOM 387 O GLY A 25 -16.836 0.702 3.550 1.00 0.00 O ATOM 0 H GLY A 25 -13.054 -1.167 2.616 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -15.040 -0.775 4.549 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.846 0.417 4.077 1.00 0.00 H new ATOM 391 N SER A 26 -15.436 1.240 1.951 1.00 0.00 N ATOM 392 CA SER A 26 -16.463 2.090 1.282 1.00 0.00 C ATOM 393 C SER A 26 -17.749 1.289 1.048 1.00 0.00 C ATOM 394 O SER A 26 -18.813 1.670 1.495 1.00 0.00 O ATOM 395 CB SER A 26 -15.927 2.586 -0.061 1.00 0.00 C ATOM 396 OG SER A 26 -16.858 3.498 -0.630 1.00 0.00 O ATOM 0 H SER A 26 -14.529 1.205 1.485 1.00 0.00 H new ATOM 0 HA SER A 26 -16.685 2.940 1.927 1.00 0.00 H new ATOM 0 HB2 SER A 26 -14.961 3.073 0.077 1.00 0.00 H new ATOM 0 HB3 SER A 26 -15.766 1.744 -0.735 1.00 0.00 H new ATOM 0 HG SER A 26 -16.517 3.819 -1.491 1.00 0.00 H new ATOM 402 N ASN A 27 -17.668 0.194 0.339 1.00 0.00 N ATOM 403 CA ASN A 27 -18.898 -0.608 0.066 1.00 0.00 C ATOM 404 C ASN A 27 -19.261 -1.464 1.284 1.00 0.00 C ATOM 405 O ASN A 27 -20.219 -2.211 1.260 1.00 0.00 O ATOM 406 CB ASN A 27 -18.656 -1.516 -1.143 1.00 0.00 C ATOM 407 CG ASN A 27 -17.577 -2.534 -0.818 1.00 0.00 C ATOM 408 OD1 ASN A 27 -17.236 -2.740 0.329 1.00 0.00 O ATOM 409 ND2 ASN A 27 -17.022 -3.186 -1.795 1.00 0.00 N ATOM 0 H ASN A 27 -16.807 -0.179 -0.062 1.00 0.00 H new ATOM 0 HA ASN A 27 -19.723 0.073 -0.142 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -19.580 -2.027 -1.416 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -18.356 -0.918 -2.004 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -16.296 -3.875 -1.601 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -17.313 -3.009 -2.757 1.00 0.00 H new ATOM 416 N LYS A 28 -18.518 -1.361 2.351 1.00 0.00 N ATOM 417 CA LYS A 28 -18.843 -2.172 3.561 1.00 0.00 C ATOM 418 C LYS A 28 -19.421 -1.260 4.644 1.00 0.00 C ATOM 419 O LYS A 28 -18.671 -0.866 5.522 1.00 0.00 O ATOM 420 CB LYS A 28 -17.577 -2.850 4.091 1.00 0.00 C ATOM 421 CG LYS A 28 -17.192 -4.011 3.170 1.00 0.00 C ATOM 422 CD LYS A 28 -17.525 -5.338 3.854 1.00 0.00 C ATOM 423 CE LYS A 28 -17.200 -6.496 2.909 1.00 0.00 C ATOM 424 NZ LYS A 28 -18.213 -7.576 3.080 1.00 0.00 N ATOM 425 OXT LYS A 28 -20.605 -0.971 4.578 1.00 0.00 O ATOM 0 H LYS A 28 -17.703 -0.754 2.439 1.00 0.00 H new ATOM 0 HA LYS A 28 -19.574 -2.936 3.294 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -16.761 -2.129 4.144 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -17.745 -3.216 5.104 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -17.729 -3.932 2.225 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -16.128 -3.967 2.937 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -16.954 -5.437 4.777 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -18.580 -5.363 4.128 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -17.196 -6.147 1.876 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -16.202 -6.882 3.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -17.992 -8.364 2.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -18.196 -7.916 4.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -19.158 -7.203 2.859 1.00 0.00 H new