USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 202 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 ASP N :NH3+ -155:sc= 0.29 (180deg=0.124) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot -119:sc= 0.492 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HE2:sc= -0.12 K(o=-0.12,f=-0.86) USER MOD Single : A 14 HIS : no HE2:sc= -0.133 K(o=-0.13,f=-2.2) USER MOD Single : A 15 GLN : amide:sc= -0.797 K(o=-0.8,f=-0.021) USER MOD Single : A 26 SER OG : rot 60:sc= 0.237 USER MOD Single : A 27 ASN : amide:sc= -1.52 K(o=-1.5,f=-0.68) USER MOD Single : A 28 LYS NZ :NH3+ -176:sc=-6.83e-05 (180deg=-0.0298) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -25.135 -11.426 -28.104 1.00 0.00 N ATOM 2 CA ASP A 1 -24.125 -10.330 -28.168 1.00 0.00 C ATOM 3 C ASP A 1 -23.654 -9.955 -26.752 1.00 0.00 C ATOM 4 O ASP A 1 -24.180 -10.449 -25.773 1.00 0.00 O ATOM 5 CB ASP A 1 -24.753 -9.094 -28.867 1.00 0.00 C ATOM 6 CG ASP A 1 -25.771 -8.387 -27.945 1.00 0.00 C ATOM 7 OD1 ASP A 1 -26.736 -9.046 -27.591 1.00 0.00 O ATOM 8 OD2 ASP A 1 -25.527 -7.230 -27.646 1.00 0.00 O ATOM 0 H1 ASP A 1 -25.134 -11.952 -29.001 1.00 0.00 H new ATOM 0 H2 ASP A 1 -24.897 -12.072 -27.324 1.00 0.00 H new ATOM 0 H3 ASP A 1 -26.078 -11.020 -27.942 1.00 0.00 H new ATOM 0 HA ASP A 1 -23.261 -10.670 -28.739 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -23.967 -8.394 -29.149 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -25.247 -9.406 -29.787 1.00 0.00 H new ATOM 15 N ALA A 2 -22.675 -9.088 -26.691 1.00 0.00 N ATOM 16 CA ALA A 2 -22.124 -8.639 -25.381 1.00 0.00 C ATOM 17 C ALA A 2 -23.063 -7.613 -24.742 1.00 0.00 C ATOM 18 O ALA A 2 -24.194 -7.437 -25.150 1.00 0.00 O ATOM 19 CB ALA A 2 -20.738 -8.007 -25.611 1.00 0.00 C ATOM 0 H ALA A 2 -22.229 -8.668 -27.507 1.00 0.00 H new ATOM 0 HA ALA A 2 -22.032 -9.494 -24.711 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -20.327 -7.675 -24.658 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -20.071 -8.745 -26.057 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -20.834 -7.153 -26.281 1.00 0.00 H new ATOM 25 N GLU A 3 -22.524 -6.971 -23.744 1.00 0.00 N ATOM 26 CA GLU A 3 -23.267 -5.928 -22.987 1.00 0.00 C ATOM 27 C GLU A 3 -22.660 -4.594 -23.424 1.00 0.00 C ATOM 28 O GLU A 3 -21.598 -4.205 -22.971 1.00 0.00 O ATOM 29 CB GLU A 3 -23.063 -6.128 -21.484 1.00 0.00 C ATOM 30 CG GLU A 3 -23.581 -7.489 -21.008 1.00 0.00 C ATOM 31 CD GLU A 3 -23.281 -7.586 -19.500 1.00 0.00 C ATOM 32 OE1 GLU A 3 -22.171 -7.985 -19.189 1.00 0.00 O ATOM 33 OE2 GLU A 3 -24.177 -7.248 -18.742 1.00 0.00 O ATOM 0 H GLU A 3 -21.572 -7.131 -23.413 1.00 0.00 H new ATOM 0 HA GLU A 3 -24.339 -5.970 -23.182 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -22.002 -6.042 -21.248 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -23.576 -5.335 -20.940 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -24.651 -7.580 -21.194 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -23.093 -8.298 -21.551 1.00 0.00 H new ATOM 40 N PHE A 4 -23.362 -3.931 -24.305 1.00 0.00 N ATOM 41 CA PHE A 4 -22.890 -2.612 -24.824 1.00 0.00 C ATOM 42 C PHE A 4 -23.369 -1.501 -23.880 1.00 0.00 C ATOM 43 O PHE A 4 -23.965 -0.522 -24.289 1.00 0.00 O ATOM 44 CB PHE A 4 -23.452 -2.457 -26.256 1.00 0.00 C ATOM 45 CG PHE A 4 -22.779 -3.528 -27.138 1.00 0.00 C ATOM 46 CD1 PHE A 4 -23.245 -4.833 -27.149 1.00 0.00 C ATOM 47 CD2 PHE A 4 -21.689 -3.202 -27.925 1.00 0.00 C ATOM 48 CE1 PHE A 4 -22.630 -5.789 -27.931 1.00 0.00 C ATOM 49 CE2 PHE A 4 -21.075 -4.160 -28.707 1.00 0.00 C ATOM 50 CZ PHE A 4 -21.546 -5.454 -28.710 1.00 0.00 C ATOM 0 H PHE A 4 -24.251 -4.250 -24.691 1.00 0.00 H new ATOM 0 HA PHE A 4 -21.803 -2.548 -24.864 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -24.535 -2.584 -26.258 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -23.247 -1.459 -26.642 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -24.096 -5.104 -26.541 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -21.315 -2.189 -27.928 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -23.000 -6.803 -27.932 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -20.224 -3.894 -29.317 1.00 0.00 H new ATOM 0 HZ PHE A 4 -21.066 -6.204 -29.322 1.00 0.00 H new ATOM 60 N ARG A 5 -23.072 -1.715 -22.621 1.00 0.00 N ATOM 61 CA ARG A 5 -23.444 -0.763 -21.544 1.00 0.00 C ATOM 62 C ARG A 5 -22.227 -0.485 -20.646 1.00 0.00 C ATOM 63 O ARG A 5 -22.279 -0.580 -19.434 1.00 0.00 O ATOM 64 CB ARG A 5 -24.605 -1.384 -20.739 1.00 0.00 C ATOM 65 CG ARG A 5 -25.348 -0.232 -20.071 1.00 0.00 C ATOM 66 CD ARG A 5 -26.436 -0.777 -19.122 1.00 0.00 C ATOM 67 NE ARG A 5 -27.544 -1.392 -19.922 1.00 0.00 N ATOM 68 CZ ARG A 5 -28.388 -0.667 -20.616 1.00 0.00 C ATOM 69 NH1 ARG A 5 -28.287 0.635 -20.641 1.00 0.00 N ATOM 70 NH2 ARG A 5 -29.327 -1.284 -21.278 1.00 0.00 N ATOM 0 H ARG A 5 -22.570 -2.540 -22.292 1.00 0.00 H new ATOM 0 HA ARG A 5 -23.764 0.190 -21.964 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -25.272 -1.945 -21.394 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -24.227 -2.083 -19.993 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -24.646 0.388 -19.513 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -25.803 0.405 -20.829 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -26.006 -1.518 -18.449 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -26.827 0.029 -18.501 1.00 0.00 H new ATOM 0 HE ARG A 5 -27.645 -2.407 -19.927 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -27.545 1.099 -20.117 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -28.950 1.188 -21.185 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -29.389 -2.302 -21.246 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -29.999 -0.749 -21.828 1.00 0.00 H new ATOM 84 N HIS A 6 -21.157 -0.143 -21.314 1.00 0.00 N ATOM 85 CA HIS A 6 -19.852 0.177 -20.644 1.00 0.00 C ATOM 86 C HIS A 6 -19.425 -0.916 -19.641 1.00 0.00 C ATOM 87 O HIS A 6 -18.920 -0.628 -18.572 1.00 0.00 O ATOM 88 CB HIS A 6 -19.995 1.549 -19.923 1.00 0.00 C ATOM 89 CG HIS A 6 -20.746 2.530 -20.833 1.00 0.00 C ATOM 90 ND1 HIS A 6 -20.253 3.103 -21.880 1.00 0.00 N ATOM 91 CD2 HIS A 6 -22.046 3.004 -20.764 1.00 0.00 C ATOM 92 CE1 HIS A 6 -21.149 3.865 -22.423 1.00 0.00 C ATOM 93 NE2 HIS A 6 -22.279 3.834 -21.761 1.00 0.00 N ATOM 0 H HIS A 6 -21.129 -0.069 -22.331 1.00 0.00 H new ATOM 0 HA HIS A 6 -19.072 0.222 -21.404 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -20.533 1.424 -18.983 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -19.011 1.946 -19.676 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -22.764 2.733 -20.004 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -20.984 4.454 -23.313 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -23.142 4.337 -21.969 1.00 0.00 H new ATOM 101 N ASP A 7 -19.644 -2.147 -20.029 1.00 0.00 N ATOM 102 CA ASP A 7 -19.290 -3.314 -19.171 1.00 0.00 C ATOM 103 C ASP A 7 -17.791 -3.615 -19.276 1.00 0.00 C ATOM 104 O ASP A 7 -17.369 -4.504 -19.992 1.00 0.00 O ATOM 105 CB ASP A 7 -20.126 -4.529 -19.635 1.00 0.00 C ATOM 106 CG ASP A 7 -21.624 -4.217 -19.476 1.00 0.00 C ATOM 107 OD1 ASP A 7 -22.104 -3.436 -20.284 1.00 0.00 O ATOM 108 OD2 ASP A 7 -22.209 -4.774 -18.562 1.00 0.00 O ATOM 0 H ASP A 7 -20.063 -2.395 -20.925 1.00 0.00 H new ATOM 0 HA ASP A 7 -19.511 -3.093 -18.127 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -19.901 -4.761 -20.676 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -19.863 -5.409 -19.048 1.00 0.00 H new ATOM 113 N SER A 8 -17.028 -2.846 -18.542 1.00 0.00 N ATOM 114 CA SER A 8 -15.544 -3.019 -18.538 1.00 0.00 C ATOM 115 C SER A 8 -15.160 -4.381 -17.936 1.00 0.00 C ATOM 116 O SER A 8 -14.145 -4.953 -18.287 1.00 0.00 O ATOM 117 CB SER A 8 -14.920 -1.881 -17.711 1.00 0.00 C ATOM 118 OG SER A 8 -13.518 -2.042 -17.885 1.00 0.00 O ATOM 0 H SER A 8 -17.373 -2.099 -17.940 1.00 0.00 H new ATOM 0 HA SER A 8 -15.170 -2.985 -19.561 1.00 0.00 H new ATOM 0 HB2 SER A 8 -15.254 -0.905 -18.063 1.00 0.00 H new ATOM 0 HB3 SER A 8 -15.201 -1.954 -16.660 1.00 0.00 H new ATOM 0 HG SER A 8 -13.098 -2.211 -17.016 1.00 0.00 H new ATOM 124 N GLY A 9 -15.996 -4.848 -17.043 1.00 0.00 N ATOM 125 CA GLY A 9 -15.760 -6.161 -16.366 1.00 0.00 C ATOM 126 C GLY A 9 -14.684 -6.065 -15.281 1.00 0.00 C ATOM 127 O GLY A 9 -14.539 -6.975 -14.488 1.00 0.00 O ATOM 0 H GLY A 9 -16.846 -4.367 -16.749 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -16.692 -6.512 -15.922 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -15.461 -6.902 -17.107 1.00 0.00 H new ATOM 131 N TYR A 10 -13.959 -4.971 -15.273 1.00 0.00 N ATOM 132 CA TYR A 10 -12.886 -4.781 -14.259 1.00 0.00 C ATOM 133 C TYR A 10 -12.411 -3.327 -14.190 1.00 0.00 C ATOM 134 O TYR A 10 -12.656 -2.529 -15.074 1.00 0.00 O ATOM 135 CB TYR A 10 -11.685 -5.696 -14.609 1.00 0.00 C ATOM 136 CG TYR A 10 -11.100 -6.262 -13.309 1.00 0.00 C ATOM 137 CD1 TYR A 10 -11.614 -7.421 -12.763 1.00 0.00 C ATOM 138 CD2 TYR A 10 -10.058 -5.621 -12.666 1.00 0.00 C ATOM 139 CE1 TYR A 10 -11.096 -7.932 -11.592 1.00 0.00 C ATOM 140 CE2 TYR A 10 -9.542 -6.132 -11.496 1.00 0.00 C ATOM 141 CZ TYR A 10 -10.056 -7.291 -10.951 1.00 0.00 C ATOM 142 OH TYR A 10 -9.537 -7.802 -9.779 1.00 0.00 O ATOM 0 H TYR A 10 -14.069 -4.200 -15.932 1.00 0.00 H new ATOM 0 HA TYR A 10 -13.298 -5.043 -13.284 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -12.006 -6.507 -15.263 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -10.926 -5.132 -15.150 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -12.428 -7.931 -13.257 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -9.646 -4.714 -13.084 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -11.507 -8.839 -11.174 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -8.729 -5.622 -11.001 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.810 -7.225 -9.464 1.00 0.00 H new ATOM 152 N GLU A 11 -11.735 -3.060 -13.104 1.00 0.00 N ATOM 153 CA GLU A 11 -11.166 -1.713 -12.811 1.00 0.00 C ATOM 154 C GLU A 11 -10.303 -1.887 -11.569 1.00 0.00 C ATOM 155 O GLU A 11 -10.787 -1.989 -10.459 1.00 0.00 O ATOM 156 CB GLU A 11 -12.294 -0.689 -12.525 1.00 0.00 C ATOM 157 CG GLU A 11 -11.661 0.691 -12.196 1.00 0.00 C ATOM 158 CD GLU A 11 -12.610 1.498 -11.293 1.00 0.00 C ATOM 159 OE1 GLU A 11 -12.588 1.221 -10.104 1.00 0.00 O ATOM 160 OE2 GLU A 11 -13.303 2.342 -11.837 1.00 0.00 O ATOM 0 H GLU A 11 -11.547 -3.752 -12.378 1.00 0.00 H new ATOM 0 HA GLU A 11 -10.594 -1.337 -13.659 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -12.952 -0.604 -13.390 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -12.907 -1.029 -11.691 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -10.701 0.552 -11.698 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -11.466 1.241 -13.117 1.00 0.00 H new ATOM 167 N VAL A 12 -9.025 -1.915 -11.829 1.00 0.00 N ATOM 168 CA VAL A 12 -8.024 -2.076 -10.746 1.00 0.00 C ATOM 169 C VAL A 12 -8.066 -0.834 -9.838 1.00 0.00 C ATOM 170 O VAL A 12 -7.857 -0.926 -8.645 1.00 0.00 O ATOM 171 CB VAL A 12 -6.666 -2.254 -11.419 1.00 0.00 C ATOM 172 CG1 VAL A 12 -5.565 -2.493 -10.363 1.00 0.00 C ATOM 173 CG2 VAL A 12 -6.702 -3.468 -12.381 1.00 0.00 C ATOM 0 H VAL A 12 -8.629 -1.831 -12.765 1.00 0.00 H new ATOM 0 HA VAL A 12 -8.228 -2.942 -10.116 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.444 -1.344 -11.977 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.604 -2.618 -10.861 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.516 -1.638 -9.689 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.797 -3.392 -9.792 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.728 -3.585 -12.855 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.943 -4.370 -11.819 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.461 -3.304 -13.146 1.00 0.00 H new ATOM 183 N HIS A 13 -8.344 0.286 -10.458 1.00 0.00 N ATOM 184 CA HIS A 13 -8.437 1.606 -9.754 1.00 0.00 C ATOM 185 C HIS A 13 -7.136 2.075 -9.071 1.00 0.00 C ATOM 186 O HIS A 13 -7.138 3.092 -8.404 1.00 0.00 O ATOM 187 CB HIS A 13 -9.580 1.516 -8.700 1.00 0.00 C ATOM 188 CG HIS A 13 -10.274 2.875 -8.532 1.00 0.00 C ATOM 189 ND1 HIS A 13 -9.806 4.015 -8.927 1.00 0.00 N ATOM 190 CD2 HIS A 13 -11.491 3.195 -7.955 1.00 0.00 C ATOM 191 CE1 HIS A 13 -10.640 4.959 -8.631 1.00 0.00 C ATOM 192 NE2 HIS A 13 -11.703 4.494 -8.026 1.00 0.00 N ATOM 0 H HIS A 13 -8.517 0.342 -11.462 1.00 0.00 H new ATOM 0 HA HIS A 13 -8.639 2.354 -10.520 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -10.308 0.766 -9.010 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -9.173 1.189 -7.743 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -8.913 4.149 -9.401 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -12.170 2.482 -7.510 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -10.479 6.003 -8.856 1.00 0.00 H new ATOM 200 N HIS A 14 -6.066 1.339 -9.249 1.00 0.00 N ATOM 201 CA HIS A 14 -4.760 1.722 -8.624 1.00 0.00 C ATOM 202 C HIS A 14 -3.610 0.895 -9.206 1.00 0.00 C ATOM 203 O HIS A 14 -3.769 -0.273 -9.501 1.00 0.00 O ATOM 204 CB HIS A 14 -4.823 1.499 -7.086 1.00 0.00 C ATOM 205 CG HIS A 14 -5.479 0.154 -6.747 1.00 0.00 C ATOM 206 ND1 HIS A 14 -5.021 -1.006 -7.083 1.00 0.00 N ATOM 207 CD2 HIS A 14 -6.641 -0.128 -6.048 1.00 0.00 C ATOM 208 CE1 HIS A 14 -5.811 -1.933 -6.642 1.00 0.00 C ATOM 209 NE2 HIS A 14 -6.832 -1.432 -5.992 1.00 0.00 N ATOM 0 H HIS A 14 -6.041 0.484 -9.804 1.00 0.00 H new ATOM 0 HA HIS A 14 -4.579 2.775 -8.839 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.816 1.531 -6.670 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -5.386 2.309 -6.621 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -4.166 -1.168 -7.615 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -7.296 0.612 -5.612 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -5.648 -2.990 -6.792 1.00 0.00 H new ATOM 217 N GLN A 15 -2.478 1.533 -9.356 1.00 0.00 N ATOM 218 CA GLN A 15 -1.273 0.841 -9.915 1.00 0.00 C ATOM 219 C GLN A 15 -0.002 1.639 -9.606 1.00 0.00 C ATOM 220 O GLN A 15 0.982 1.560 -10.312 1.00 0.00 O ATOM 221 CB GLN A 15 -1.458 0.678 -11.453 1.00 0.00 C ATOM 222 CG GLN A 15 -1.661 2.057 -12.143 1.00 0.00 C ATOM 223 CD GLN A 15 -0.441 2.390 -13.012 1.00 0.00 C ATOM 224 OE1 GLN A 15 -0.337 1.971 -14.147 1.00 0.00 O ATOM 225 NE2 GLN A 15 0.506 3.141 -12.519 1.00 0.00 N ATOM 0 H GLN A 15 -2.334 2.513 -9.113 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.168 -0.141 -9.454 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.585 0.181 -11.877 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.317 0.038 -11.653 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.561 2.037 -12.757 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.805 2.832 -11.391 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.430 3.499 -11.567 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.322 3.370 -13.086 1.00 0.00 H new ATOM 234 N PHE A 16 -0.062 2.386 -8.539 1.00 0.00 N ATOM 235 CA PHE A 16 1.109 3.220 -8.119 1.00 0.00 C ATOM 236 C PHE A 16 2.279 2.326 -7.707 1.00 0.00 C ATOM 237 O PHE A 16 3.411 2.542 -8.089 1.00 0.00 O ATOM 238 CB PHE A 16 0.673 4.105 -6.944 1.00 0.00 C ATOM 239 CG PHE A 16 1.899 4.735 -6.254 1.00 0.00 C ATOM 240 CD1 PHE A 16 2.524 5.838 -6.804 1.00 0.00 C ATOM 241 CD2 PHE A 16 2.393 4.199 -5.078 1.00 0.00 C ATOM 242 CE1 PHE A 16 3.624 6.397 -6.189 1.00 0.00 C ATOM 243 CE2 PHE A 16 3.492 4.758 -4.462 1.00 0.00 C ATOM 244 CZ PHE A 16 4.109 5.858 -5.018 1.00 0.00 C ATOM 0 H PHE A 16 -0.878 2.458 -7.932 1.00 0.00 H new ATOM 0 HA PHE A 16 1.440 3.842 -8.950 1.00 0.00 H new ATOM 0 HB2 PHE A 16 0.007 4.890 -7.301 1.00 0.00 H new ATOM 0 HB3 PHE A 16 0.109 3.511 -6.224 1.00 0.00 H new ATOM 0 HD1 PHE A 16 2.148 6.265 -7.722 1.00 0.00 H new ATOM 0 HD2 PHE A 16 1.914 3.336 -4.639 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.106 7.259 -6.626 1.00 0.00 H new ATOM 0 HE2 PHE A 16 3.870 4.334 -3.543 1.00 0.00 H new ATOM 0 HZ PHE A 16 4.971 6.296 -4.537 1.00 0.00 H new ATOM 254 N LEU A 17 1.946 1.330 -6.934 1.00 0.00 N ATOM 255 CA LEU A 17 2.959 0.362 -6.434 1.00 0.00 C ATOM 256 C LEU A 17 3.598 -0.309 -7.640 1.00 0.00 C ATOM 257 O LEU A 17 4.783 -0.568 -7.673 1.00 0.00 O ATOM 258 CB LEU A 17 2.260 -0.682 -5.545 1.00 0.00 C ATOM 259 CG LEU A 17 1.479 0.034 -4.395 1.00 0.00 C ATOM 260 CD1 LEU A 17 -0.042 -0.001 -4.684 1.00 0.00 C ATOM 261 CD2 LEU A 17 1.751 -0.679 -3.056 1.00 0.00 C ATOM 0 H LEU A 17 0.993 1.144 -6.622 1.00 0.00 H new ATOM 0 HA LEU A 17 3.725 0.864 -5.843 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.574 -1.281 -6.144 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.997 -1.366 -5.125 1.00 0.00 H new ATOM 0 HG LEU A 17 1.815 1.069 -4.337 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.577 0.500 -3.877 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.245 0.509 -5.626 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.376 -1.036 -4.752 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.204 -0.176 -2.258 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.423 -1.716 -3.123 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.819 -0.650 -2.839 1.00 0.00 H new ATOM 273 N VAL A 18 2.758 -0.555 -8.608 1.00 0.00 N ATOM 274 CA VAL A 18 3.213 -1.208 -9.861 1.00 0.00 C ATOM 275 C VAL A 18 4.071 -0.257 -10.688 1.00 0.00 C ATOM 276 O VAL A 18 5.036 -0.674 -11.300 1.00 0.00 O ATOM 277 CB VAL A 18 1.952 -1.665 -10.619 1.00 0.00 C ATOM 278 CG1 VAL A 18 2.297 -2.161 -12.044 1.00 0.00 C ATOM 279 CG2 VAL A 18 1.347 -2.810 -9.792 1.00 0.00 C ATOM 0 H VAL A 18 1.764 -0.327 -8.580 1.00 0.00 H new ATOM 0 HA VAL A 18 3.845 -2.070 -9.647 1.00 0.00 H new ATOM 0 HB VAL A 18 1.254 -0.836 -10.737 1.00 0.00 H new ATOM 0 HG11 VAL A 18 1.385 -2.476 -12.551 1.00 0.00 H new ATOM 0 HG12 VAL A 18 2.765 -1.353 -12.607 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.985 -3.004 -11.979 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.445 -3.176 -10.283 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.071 -3.621 -9.710 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.095 -2.446 -8.796 1.00 0.00 H new ATOM 289 N PHE A 19 3.688 0.994 -10.678 1.00 0.00 N ATOM 290 CA PHE A 19 4.455 2.016 -11.450 1.00 0.00 C ATOM 291 C PHE A 19 5.866 2.025 -10.860 1.00 0.00 C ATOM 292 O PHE A 19 6.842 1.986 -11.578 1.00 0.00 O ATOM 293 CB PHE A 19 3.745 3.395 -11.291 1.00 0.00 C ATOM 294 CG PHE A 19 4.753 4.562 -11.305 1.00 0.00 C ATOM 295 CD1 PHE A 19 5.554 4.791 -12.410 1.00 0.00 C ATOM 296 CD2 PHE A 19 4.872 5.395 -10.207 1.00 0.00 C ATOM 297 CE1 PHE A 19 6.459 5.833 -12.416 1.00 0.00 C ATOM 298 CE2 PHE A 19 5.776 6.436 -10.212 1.00 0.00 C ATOM 299 CZ PHE A 19 6.570 6.656 -11.317 1.00 0.00 C ATOM 0 H PHE A 19 2.879 1.351 -10.170 1.00 0.00 H new ATOM 0 HA PHE A 19 4.504 1.798 -12.517 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.024 3.528 -12.097 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.184 3.410 -10.356 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.470 4.149 -13.275 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.252 5.229 -9.339 1.00 0.00 H new ATOM 0 HE1 PHE A 19 7.080 6.003 -13.283 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.862 7.080 -9.349 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.278 7.472 -11.321 1.00 0.00 H new ATOM 309 N PHE A 20 5.910 2.063 -9.554 1.00 0.00 N ATOM 310 CA PHE A 20 7.205 2.076 -8.818 1.00 0.00 C ATOM 311 C PHE A 20 7.956 0.820 -9.220 1.00 0.00 C ATOM 312 O PHE A 20 9.113 0.850 -9.573 1.00 0.00 O ATOM 313 CB PHE A 20 6.926 2.084 -7.292 1.00 0.00 C ATOM 314 CG PHE A 20 7.287 3.461 -6.710 1.00 0.00 C ATOM 315 CD1 PHE A 20 6.651 4.597 -7.173 1.00 0.00 C ATOM 316 CD2 PHE A 20 8.249 3.587 -5.721 1.00 0.00 C ATOM 317 CE1 PHE A 20 6.967 5.838 -6.662 1.00 0.00 C ATOM 318 CE2 PHE A 20 8.565 4.830 -5.209 1.00 0.00 C ATOM 319 CZ PHE A 20 7.925 5.955 -5.680 1.00 0.00 C ATOM 0 H PHE A 20 5.084 2.086 -8.956 1.00 0.00 H new ATOM 0 HA PHE A 20 7.795 2.961 -9.057 1.00 0.00 H new ATOM 0 HB2 PHE A 20 5.876 1.862 -7.103 1.00 0.00 H new ATOM 0 HB3 PHE A 20 7.510 1.306 -6.801 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.899 4.512 -7.943 1.00 0.00 H new ATOM 0 HD2 PHE A 20 8.755 2.708 -5.348 1.00 0.00 H new ATOM 0 HE1 PHE A 20 6.463 6.719 -7.032 1.00 0.00 H new ATOM 0 HE2 PHE A 20 9.316 4.920 -4.438 1.00 0.00 H new ATOM 0 HZ PHE A 20 8.174 6.927 -5.280 1.00 0.00 H new ATOM 329 N ALA A 21 7.240 -0.266 -9.176 1.00 0.00 N ATOM 330 CA ALA A 21 7.806 -1.589 -9.530 1.00 0.00 C ATOM 331 C ALA A 21 8.192 -1.730 -11.017 1.00 0.00 C ATOM 332 O ALA A 21 8.431 -2.828 -11.482 1.00 0.00 O ATOM 333 CB ALA A 21 6.757 -2.602 -9.126 1.00 0.00 C ATOM 0 H ALA A 21 6.258 -0.289 -8.901 1.00 0.00 H new ATOM 0 HA ALA A 21 8.750 -1.740 -9.006 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.111 -3.606 -9.360 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.569 -2.524 -8.055 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.834 -2.407 -9.671 1.00 0.00 H new ATOM 339 N GLU A 22 8.227 -0.617 -11.707 1.00 0.00 N ATOM 340 CA GLU A 22 8.589 -0.587 -13.154 1.00 0.00 C ATOM 341 C GLU A 22 9.677 0.461 -13.469 1.00 0.00 C ATOM 342 O GLU A 22 10.062 0.614 -14.612 1.00 0.00 O ATOM 343 CB GLU A 22 7.311 -0.295 -13.968 1.00 0.00 C ATOM 344 CG GLU A 22 6.446 -1.575 -14.041 1.00 0.00 C ATOM 345 CD GLU A 22 7.172 -2.664 -14.859 1.00 0.00 C ATOM 346 OE1 GLU A 22 7.177 -2.521 -16.071 1.00 0.00 O ATOM 347 OE2 GLU A 22 7.680 -3.578 -14.231 1.00 0.00 O ATOM 0 H GLU A 22 8.013 0.299 -11.312 1.00 0.00 H new ATOM 0 HA GLU A 22 9.007 -1.556 -13.426 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.746 0.513 -13.502 1.00 0.00 H new ATOM 0 HB3 GLU A 22 7.574 0.037 -14.972 1.00 0.00 H new ATOM 0 HG2 GLU A 22 6.241 -1.942 -13.035 1.00 0.00 H new ATOM 0 HG3 GLU A 22 5.484 -1.347 -14.499 1.00 0.00 H new ATOM 354 N ASP A 23 10.142 1.150 -12.454 1.00 0.00 N ATOM 355 CA ASP A 23 11.205 2.195 -12.613 1.00 0.00 C ATOM 356 C ASP A 23 12.260 1.919 -11.539 1.00 0.00 C ATOM 357 O ASP A 23 13.447 2.074 -11.752 1.00 0.00 O ATOM 358 CB ASP A 23 10.644 3.642 -12.407 1.00 0.00 C ATOM 359 CG ASP A 23 9.114 3.672 -12.267 1.00 0.00 C ATOM 360 OD1 ASP A 23 8.471 3.417 -13.272 1.00 0.00 O ATOM 361 OD2 ASP A 23 8.681 3.951 -11.160 1.00 0.00 O ATOM 0 H ASP A 23 9.819 1.028 -11.494 1.00 0.00 H new ATOM 0 HA ASP A 23 11.612 2.145 -13.623 1.00 0.00 H new ATOM 0 HB2 ASP A 23 11.095 4.078 -11.516 1.00 0.00 H new ATOM 0 HB3 ASP A 23 10.940 4.265 -13.251 1.00 0.00 H new ATOM 366 N VAL A 24 11.754 1.511 -10.406 1.00 0.00 N ATOM 367 CA VAL A 24 12.577 1.173 -9.211 1.00 0.00 C ATOM 368 C VAL A 24 12.991 -0.284 -9.463 1.00 0.00 C ATOM 369 O VAL A 24 14.132 -0.665 -9.293 1.00 0.00 O ATOM 370 CB VAL A 24 11.716 1.278 -7.935 1.00 0.00 C ATOM 371 CG1 VAL A 24 12.608 1.313 -6.682 1.00 0.00 C ATOM 372 CG2 VAL A 24 10.796 2.527 -7.938 1.00 0.00 C ATOM 0 H VAL A 24 10.752 1.393 -10.256 1.00 0.00 H new ATOM 0 HA VAL A 24 13.430 1.837 -9.070 1.00 0.00 H new ATOM 0 HB VAL A 24 11.081 0.392 -7.918 1.00 0.00 H new ATOM 0 HG11 VAL A 24 11.983 1.387 -5.792 1.00 0.00 H new ATOM 0 HG12 VAL A 24 13.202 0.401 -6.633 1.00 0.00 H new ATOM 0 HG13 VAL A 24 13.272 2.176 -6.732 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.213 2.551 -7.018 1.00 0.00 H new ATOM 0 HG22 VAL A 24 11.406 3.428 -8.005 1.00 0.00 H new ATOM 0 HG23 VAL A 24 10.122 2.480 -8.793 1.00 0.00 H new ATOM 382 N GLY A 25 11.993 -1.031 -9.869 1.00 0.00 N ATOM 383 CA GLY A 25 12.146 -2.482 -10.183 1.00 0.00 C ATOM 384 C GLY A 25 11.587 -2.750 -11.587 1.00 0.00 C ATOM 385 O GLY A 25 11.399 -1.837 -12.368 1.00 0.00 O ATOM 0 H GLY A 25 11.045 -0.678 -9.999 1.00 0.00 H new ATOM 0 HA2 GLY A 25 13.196 -2.769 -10.135 1.00 0.00 H new ATOM 0 HA3 GLY A 25 11.616 -3.085 -9.445 1.00 0.00 H new ATOM 389 N SER A 26 11.340 -4.005 -11.858 1.00 0.00 N ATOM 390 CA SER A 26 10.795 -4.436 -13.178 1.00 0.00 C ATOM 391 C SER A 26 10.058 -5.766 -12.958 1.00 0.00 C ATOM 392 O SER A 26 10.494 -6.823 -13.373 1.00 0.00 O ATOM 393 CB SER A 26 11.970 -4.596 -14.179 1.00 0.00 C ATOM 394 OG SER A 26 12.922 -5.408 -13.506 1.00 0.00 O ATOM 0 H SER A 26 11.498 -4.769 -11.201 1.00 0.00 H new ATOM 0 HA SER A 26 10.102 -3.703 -13.591 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.638 -5.064 -15.106 1.00 0.00 H new ATOM 0 HB3 SER A 26 12.395 -3.628 -14.445 1.00 0.00 H new ATOM 0 HG SER A 26 12.515 -6.271 -13.281 1.00 0.00 H new ATOM 400 N ASN A 27 8.942 -5.641 -12.290 1.00 0.00 N ATOM 401 CA ASN A 27 8.077 -6.820 -11.964 1.00 0.00 C ATOM 402 C ASN A 27 6.581 -6.497 -12.071 1.00 0.00 C ATOM 403 O ASN A 27 5.755 -7.369 -11.874 1.00 0.00 O ATOM 404 CB ASN A 27 8.414 -7.283 -10.535 1.00 0.00 C ATOM 405 CG ASN A 27 8.214 -6.114 -9.556 1.00 0.00 C ATOM 406 OD1 ASN A 27 7.260 -6.073 -8.806 1.00 0.00 O ATOM 407 ND2 ASN A 27 9.090 -5.146 -9.538 1.00 0.00 N ATOM 0 H ASN A 27 8.583 -4.750 -11.947 1.00 0.00 H new ATOM 0 HA ASN A 27 8.279 -7.608 -12.689 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.776 -8.121 -10.253 1.00 0.00 H new ATOM 0 HB3 ASN A 27 9.444 -7.637 -10.490 1.00 0.00 H new ATOM 0 HD21 ASN A 27 8.971 -4.362 -8.897 1.00 0.00 H new ATOM 0 HD22 ASN A 27 9.894 -5.174 -10.165 1.00 0.00 H new ATOM 414 N LYS A 28 6.281 -5.257 -12.373 1.00 0.00 N ATOM 415 CA LYS A 28 4.863 -4.788 -12.514 1.00 0.00 C ATOM 416 C LYS A 28 4.105 -4.955 -11.169 1.00 0.00 C ATOM 417 O LYS A 28 4.763 -4.752 -10.162 1.00 0.00 O ATOM 418 CB LYS A 28 4.154 -5.609 -13.662 1.00 0.00 C ATOM 419 CG LYS A 28 4.829 -5.366 -15.036 1.00 0.00 C ATOM 420 CD LYS A 28 5.802 -6.521 -15.403 1.00 0.00 C ATOM 421 CE LYS A 28 5.094 -7.553 -16.307 1.00 0.00 C ATOM 422 NZ LYS A 28 4.162 -8.398 -15.504 1.00 0.00 N ATOM 423 OXT LYS A 28 2.925 -5.269 -11.194 1.00 0.00 O ATOM 0 H LYS A 28 6.978 -4.530 -12.532 1.00 0.00 H new ATOM 0 HA LYS A 28 4.854 -3.730 -12.777 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.186 -6.672 -13.423 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.103 -5.326 -13.717 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.064 -5.274 -15.807 1.00 0.00 H new ATOM 0 HG3 LYS A 28 5.374 -4.422 -15.013 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.677 -6.120 -15.914 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.159 -7.007 -14.495 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.542 -7.038 -17.093 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.835 -8.184 -16.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.745 -9.130 -16.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.685 -8.850 -14.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.405 -7.803 -15.111 1.00 0.00 H new TER 437 LYS A 28