USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=5 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+ -106:sc= -1.21 (180deg=-4.85!) USER MOD Single : A 6 HIS : no HD1:sc= -0.0955 K(o=-0.095,f=-0.77) 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 : no HD1:sc= -0.0469 K(o=-0.047,f=-1.3) USER MOD Single : A 14 HIS : no HD1:sc= -0.336 K(o=-0.34,f=-3!) USER MOD Single : A 15 GLN : amide:sc= 0.296 X(o=0.3,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.0131 X(o=-0.013,f=-0.013) USER MOD Single : A 28 LYS NZ :NH3+ -105:sc= -0.813 (180deg=-3.84!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -11.159 -10.849 -24.630 1.00 0.00 N ATOM 2 CA ASP A 1 -11.418 -9.405 -24.370 1.00 0.00 C ATOM 3 C ASP A 1 -10.440 -8.910 -23.302 1.00 0.00 C ATOM 4 O ASP A 1 -9.653 -8.016 -23.540 1.00 0.00 O ATOM 5 CB ASP A 1 -12.881 -9.218 -23.891 1.00 0.00 C ATOM 6 CG ASP A 1 -13.081 -7.809 -23.298 1.00 0.00 C ATOM 7 OD1 ASP A 1 -13.263 -6.902 -24.094 1.00 0.00 O ATOM 8 OD2 ASP A 1 -13.035 -7.721 -22.080 1.00 0.00 O ATOM 0 H1 ASP A 1 -10.680 -10.956 -25.547 1.00 0.00 H new ATOM 0 H2 ASP A 1 -10.555 -11.235 -23.876 1.00 0.00 H new ATOM 0 H3 ASP A 1 -12.061 -11.366 -24.649 1.00 0.00 H new ATOM 0 HA ASP A 1 -11.275 -8.828 -25.284 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -13.565 -9.367 -24.726 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -13.123 -9.972 -23.142 1.00 0.00 H new ATOM 15 N ALA A 2 -10.541 -9.526 -22.155 1.00 0.00 N ATOM 16 CA ALA A 2 -9.670 -9.180 -20.990 1.00 0.00 C ATOM 17 C ALA A 2 -8.620 -10.288 -20.804 1.00 0.00 C ATOM 18 O ALA A 2 -8.504 -10.897 -19.758 1.00 0.00 O ATOM 19 CB ALA A 2 -10.576 -9.045 -19.757 1.00 0.00 C ATOM 0 H ALA A 2 -11.209 -10.275 -21.971 1.00 0.00 H new ATOM 0 HA ALA A 2 -9.138 -8.242 -21.147 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -9.971 -8.792 -18.887 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -11.310 -8.258 -19.929 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -11.091 -9.989 -19.579 1.00 0.00 H new ATOM 25 N GLU A 3 -7.872 -10.507 -21.857 1.00 0.00 N ATOM 26 CA GLU A 3 -6.801 -11.556 -21.847 1.00 0.00 C ATOM 27 C GLU A 3 -5.471 -10.980 -21.343 1.00 0.00 C ATOM 28 O GLU A 3 -4.406 -11.443 -21.710 1.00 0.00 O ATOM 29 CB GLU A 3 -6.626 -12.112 -23.287 1.00 0.00 C ATOM 30 CG GLU A 3 -8.005 -12.337 -23.975 1.00 0.00 C ATOM 31 CD GLU A 3 -8.270 -11.264 -25.059 1.00 0.00 C ATOM 32 OE1 GLU A 3 -8.057 -10.097 -24.770 1.00 0.00 O ATOM 33 OE2 GLU A 3 -8.683 -11.677 -26.130 1.00 0.00 O ATOM 0 H GLU A 3 -7.958 -9.997 -22.736 1.00 0.00 H new ATOM 0 HA GLU A 3 -7.097 -12.358 -21.171 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -6.031 -11.416 -23.878 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -6.076 -13.052 -23.252 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -8.032 -13.329 -24.427 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -8.797 -12.306 -23.227 1.00 0.00 H new ATOM 40 N PHE A 4 -5.587 -9.983 -20.506 1.00 0.00 N ATOM 41 CA PHE A 4 -4.388 -9.300 -19.919 1.00 0.00 C ATOM 42 C PHE A 4 -4.356 -9.511 -18.402 1.00 0.00 C ATOM 43 O PHE A 4 -3.746 -8.764 -17.661 1.00 0.00 O ATOM 44 CB PHE A 4 -4.459 -7.780 -20.267 1.00 0.00 C ATOM 45 CG PHE A 4 -5.248 -7.557 -21.577 1.00 0.00 C ATOM 46 CD1 PHE A 4 -4.801 -8.099 -22.771 1.00 0.00 C ATOM 47 CD2 PHE A 4 -6.419 -6.820 -21.573 1.00 0.00 C ATOM 48 CE1 PHE A 4 -5.513 -7.909 -23.937 1.00 0.00 C ATOM 49 CE2 PHE A 4 -7.130 -6.628 -22.741 1.00 0.00 C ATOM 50 CZ PHE A 4 -6.678 -7.173 -23.923 1.00 0.00 C ATOM 0 H PHE A 4 -6.481 -9.603 -20.196 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.474 -9.722 -20.336 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -4.937 -7.237 -19.452 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.451 -7.378 -20.370 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.888 -8.675 -22.789 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -6.780 -6.392 -20.649 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.157 -8.338 -24.862 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -8.042 -6.050 -22.728 1.00 0.00 H new ATOM 0 HZ PHE A 4 -7.235 -7.024 -24.836 1.00 0.00 H new ATOM 60 N ARG A 5 -5.034 -10.555 -18.008 1.00 0.00 N ATOM 61 CA ARG A 5 -5.137 -10.948 -16.571 1.00 0.00 C ATOM 62 C ARG A 5 -5.698 -12.366 -16.428 1.00 0.00 C ATOM 63 O ARG A 5 -5.966 -12.842 -15.342 1.00 0.00 O ATOM 64 CB ARG A 5 -6.055 -9.924 -15.837 1.00 0.00 C ATOM 65 CG ARG A 5 -7.498 -9.948 -16.428 1.00 0.00 C ATOM 66 CD ARG A 5 -8.433 -10.832 -15.559 1.00 0.00 C ATOM 67 NE ARG A 5 -8.636 -12.150 -16.243 1.00 0.00 N ATOM 68 CZ ARG A 5 -9.516 -12.307 -17.202 1.00 0.00 C ATOM 69 NH1 ARG A 5 -10.256 -11.305 -17.596 1.00 0.00 N ATOM 70 NH2 ARG A 5 -9.627 -13.488 -17.747 1.00 0.00 N ATOM 0 H ARG A 5 -5.538 -11.173 -18.645 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.143 -10.942 -16.124 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -6.089 -10.158 -14.773 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -5.636 -8.922 -15.930 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -7.892 -8.933 -16.478 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.472 -10.331 -17.448 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -7.997 -10.984 -14.572 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -9.391 -10.334 -15.411 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.072 -12.949 -15.954 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.152 -10.390 -17.157 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -10.938 -11.437 -18.343 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.038 -14.256 -17.424 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -10.302 -13.643 -18.496 1.00 0.00 H new ATOM 84 N HIS A 6 -5.846 -12.984 -17.565 1.00 0.00 N ATOM 85 CA HIS A 6 -6.378 -14.370 -17.657 1.00 0.00 C ATOM 86 C HIS A 6 -5.246 -15.354 -17.351 1.00 0.00 C ATOM 87 O HIS A 6 -5.357 -16.198 -16.484 1.00 0.00 O ATOM 88 CB HIS A 6 -6.932 -14.577 -19.081 1.00 0.00 C ATOM 89 CG HIS A 6 -7.596 -15.955 -19.193 1.00 0.00 C ATOM 90 ND1 HIS A 6 -7.594 -16.691 -20.255 1.00 0.00 N ATOM 91 CD2 HIS A 6 -8.304 -16.700 -18.265 1.00 0.00 C ATOM 92 CE1 HIS A 6 -8.235 -17.791 -20.025 1.00 0.00 C ATOM 93 NE2 HIS A 6 -8.695 -17.839 -18.800 1.00 0.00 N ATOM 0 H HIS A 6 -5.611 -12.569 -18.467 1.00 0.00 H new ATOM 0 HA HIS A 6 -7.180 -14.538 -16.938 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -7.655 -13.796 -19.315 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -6.125 -14.493 -19.809 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -8.506 -16.392 -17.250 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -8.374 -18.575 -20.755 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -9.233 -18.586 -18.361 1.00 0.00 H new ATOM 101 N ASP A 7 -4.188 -15.189 -18.100 1.00 0.00 N ATOM 102 CA ASP A 7 -2.970 -16.043 -17.962 1.00 0.00 C ATOM 103 C ASP A 7 -1.774 -15.238 -18.497 1.00 0.00 C ATOM 104 O ASP A 7 -0.763 -15.780 -18.903 1.00 0.00 O ATOM 105 CB ASP A 7 -3.143 -17.378 -18.782 1.00 0.00 C ATOM 106 CG ASP A 7 -4.550 -17.504 -19.399 1.00 0.00 C ATOM 107 OD1 ASP A 7 -4.738 -16.903 -20.445 1.00 0.00 O ATOM 108 OD2 ASP A 7 -5.356 -18.188 -18.791 1.00 0.00 O ATOM 0 H ASP A 7 -4.116 -14.475 -18.825 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.810 -16.313 -16.918 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.396 -17.415 -19.575 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -2.957 -18.230 -18.129 1.00 0.00 H new ATOM 113 N SER A 8 -1.955 -13.942 -18.466 1.00 0.00 N ATOM 114 CA SER A 8 -0.918 -12.980 -18.940 1.00 0.00 C ATOM 115 C SER A 8 -0.060 -12.532 -17.754 1.00 0.00 C ATOM 116 O SER A 8 1.151 -12.478 -17.838 1.00 0.00 O ATOM 117 CB SER A 8 -1.630 -11.777 -19.582 1.00 0.00 C ATOM 118 OG SER A 8 -0.596 -10.974 -20.136 1.00 0.00 O ATOM 0 H SER A 8 -2.806 -13.499 -18.120 1.00 0.00 H new ATOM 0 HA SER A 8 -0.266 -13.449 -19.677 1.00 0.00 H new ATOM 0 HB2 SER A 8 -2.330 -12.101 -20.352 1.00 0.00 H new ATOM 0 HB3 SER A 8 -2.205 -11.221 -18.842 1.00 0.00 H new ATOM 0 HG SER A 8 -0.989 -10.185 -20.565 1.00 0.00 H new ATOM 124 N GLY A 9 -0.744 -12.225 -16.683 1.00 0.00 N ATOM 125 CA GLY A 9 -0.068 -11.768 -15.433 1.00 0.00 C ATOM 126 C GLY A 9 -1.042 -10.970 -14.565 1.00 0.00 C ATOM 127 O GLY A 9 -0.697 -9.902 -14.094 1.00 0.00 O ATOM 0 H GLY A 9 -1.761 -12.273 -16.621 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.304 -12.629 -14.877 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.796 -11.152 -15.683 1.00 0.00 H new ATOM 131 N TYR A 10 -2.221 -11.523 -14.386 1.00 0.00 N ATOM 132 CA TYR A 10 -3.310 -10.891 -13.563 1.00 0.00 C ATOM 133 C TYR A 10 -3.410 -9.359 -13.734 1.00 0.00 C ATOM 134 O TYR A 10 -3.116 -8.837 -14.793 1.00 0.00 O ATOM 135 CB TYR A 10 -3.060 -11.303 -12.058 1.00 0.00 C ATOM 136 CG TYR A 10 -1.626 -11.003 -11.583 1.00 0.00 C ATOM 137 CD1 TYR A 10 -1.277 -9.760 -11.087 1.00 0.00 C ATOM 138 CD2 TYR A 10 -0.656 -11.988 -11.650 1.00 0.00 C ATOM 139 CE1 TYR A 10 0.013 -9.513 -10.669 1.00 0.00 C ATOM 140 CE2 TYR A 10 0.631 -11.735 -11.231 1.00 0.00 C ATOM 141 CZ TYR A 10 0.975 -10.496 -10.738 1.00 0.00 C ATOM 142 OH TYR A 10 2.266 -10.243 -10.320 1.00 0.00 O ATOM 0 H TYR A 10 -2.483 -12.421 -14.792 1.00 0.00 H new ATOM 0 HA TYR A 10 -4.276 -11.258 -13.911 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.767 -10.773 -11.420 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.261 -12.368 -11.940 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.020 -8.978 -11.027 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.911 -12.964 -12.035 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.272 -8.538 -10.283 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.376 -12.514 -11.289 1.00 0.00 H new ATOM 0 HH TYR A 10 2.812 -11.048 -10.438 1.00 0.00 H new ATOM 152 N GLU A 11 -3.827 -8.689 -12.695 1.00 0.00 N ATOM 153 CA GLU A 11 -3.975 -7.208 -12.707 1.00 0.00 C ATOM 154 C GLU A 11 -4.028 -6.822 -11.241 1.00 0.00 C ATOM 155 O GLU A 11 -4.828 -7.328 -10.478 1.00 0.00 O ATOM 156 CB GLU A 11 -5.283 -6.805 -13.421 1.00 0.00 C ATOM 157 CG GLU A 11 -5.466 -5.262 -13.336 1.00 0.00 C ATOM 158 CD GLU A 11 -6.661 -4.921 -12.428 1.00 0.00 C ATOM 159 OE1 GLU A 11 -6.473 -5.017 -11.226 1.00 0.00 O ATOM 160 OE2 GLU A 11 -7.694 -4.585 -12.983 1.00 0.00 O ATOM 0 H GLU A 11 -4.080 -9.125 -11.808 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.163 -6.711 -13.238 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -5.253 -7.122 -14.464 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -6.132 -7.309 -12.959 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -4.559 -4.801 -12.945 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -5.628 -4.852 -14.333 1.00 0.00 H new ATOM 167 N VAL A 12 -3.152 -5.919 -10.913 1.00 0.00 N ATOM 168 CA VAL A 12 -3.047 -5.419 -9.525 1.00 0.00 C ATOM 169 C VAL A 12 -3.947 -4.206 -9.262 1.00 0.00 C ATOM 170 O VAL A 12 -4.411 -4.015 -8.155 1.00 0.00 O ATOM 171 CB VAL A 12 -1.581 -5.085 -9.299 1.00 0.00 C ATOM 172 CG1 VAL A 12 -1.353 -4.532 -7.878 1.00 0.00 C ATOM 173 CG2 VAL A 12 -0.727 -6.351 -9.511 1.00 0.00 C ATOM 0 H VAL A 12 -2.491 -5.499 -11.566 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.393 -6.180 -8.826 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.286 -4.317 -10.014 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.296 -4.301 -7.743 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.943 -3.626 -7.741 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.658 -5.278 -7.144 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.324 -6.112 -9.349 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.037 -7.121 -8.805 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.864 -6.716 -10.529 1.00 0.00 H new ATOM 183 N HIS A 13 -4.153 -3.435 -10.303 1.00 0.00 N ATOM 184 CA HIS A 13 -4.996 -2.192 -10.273 1.00 0.00 C ATOM 185 C HIS A 13 -4.233 -1.014 -9.647 1.00 0.00 C ATOM 186 O HIS A 13 -4.431 0.116 -10.046 1.00 0.00 O ATOM 187 CB HIS A 13 -6.311 -2.421 -9.453 1.00 0.00 C ATOM 188 CG HIS A 13 -7.491 -1.889 -10.267 1.00 0.00 C ATOM 189 ND1 HIS A 13 -8.318 -2.622 -10.936 1.00 0.00 N ATOM 190 CD2 HIS A 13 -7.932 -0.595 -10.478 1.00 0.00 C ATOM 191 CE1 HIS A 13 -9.198 -1.869 -11.515 1.00 0.00 C ATOM 192 NE2 HIS A 13 -8.996 -0.600 -11.257 1.00 0.00 N ATOM 0 H HIS A 13 -3.750 -3.627 -11.220 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.244 -1.957 -11.308 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.445 -3.482 -9.241 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -6.252 -1.909 -8.493 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -7.472 0.290 -10.065 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -10.000 -2.241 -12.135 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -9.538 0.200 -11.584 1.00 0.00 H new ATOM 200 N HIS A 14 -3.388 -1.309 -8.687 1.00 0.00 N ATOM 201 CA HIS A 14 -2.586 -0.252 -8.002 1.00 0.00 C ATOM 202 C HIS A 14 -1.420 0.166 -8.912 1.00 0.00 C ATOM 203 O HIS A 14 -0.288 -0.244 -8.736 1.00 0.00 O ATOM 204 CB HIS A 14 -2.057 -0.814 -6.663 1.00 0.00 C ATOM 205 CG HIS A 14 -3.214 -1.430 -5.871 1.00 0.00 C ATOM 206 ND1 HIS A 14 -3.521 -2.685 -5.864 1.00 0.00 N ATOM 207 CD2 HIS A 14 -4.146 -0.845 -5.032 1.00 0.00 C ATOM 208 CE1 HIS A 14 -4.546 -2.878 -5.097 1.00 0.00 C ATOM 209 NE2 HIS A 14 -4.969 -1.761 -4.559 1.00 0.00 N ATOM 0 H HIS A 14 -3.220 -2.255 -8.346 1.00 0.00 H new ATOM 0 HA HIS A 14 -3.203 0.623 -7.800 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -1.290 -1.566 -6.850 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.589 -0.019 -6.083 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -4.193 0.208 -4.798 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -4.998 -3.843 -4.922 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -5.754 -1.630 -3.921 1.00 0.00 H new ATOM 217 N GLN A 15 -1.754 0.994 -9.869 1.00 0.00 N ATOM 218 CA GLN A 15 -0.750 1.505 -10.855 1.00 0.00 C ATOM 219 C GLN A 15 0.158 2.612 -10.283 1.00 0.00 C ATOM 220 O GLN A 15 0.566 3.522 -10.978 1.00 0.00 O ATOM 221 CB GLN A 15 -1.538 2.011 -12.085 1.00 0.00 C ATOM 222 CG GLN A 15 -2.238 0.813 -12.773 1.00 0.00 C ATOM 223 CD GLN A 15 -3.484 1.309 -13.515 1.00 0.00 C ATOM 224 OE1 GLN A 15 -3.403 1.827 -14.611 1.00 0.00 O ATOM 225 NE2 GLN A 15 -4.654 1.171 -12.954 1.00 0.00 N ATOM 0 H GLN A 15 -2.701 1.345 -10.012 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.071 0.696 -11.124 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.277 2.751 -11.778 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.864 2.504 -12.785 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.554 0.330 -13.471 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.517 0.065 -12.031 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.730 0.737 -12.034 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.492 1.497 -13.435 1.00 0.00 H new ATOM 234 N PHE A 16 0.438 2.479 -9.014 1.00 0.00 N ATOM 235 CA PHE A 16 1.306 3.436 -8.270 1.00 0.00 C ATOM 236 C PHE A 16 2.429 2.560 -7.717 1.00 0.00 C ATOM 237 O PHE A 16 3.598 2.864 -7.849 1.00 0.00 O ATOM 238 CB PHE A 16 0.486 4.093 -7.132 1.00 0.00 C ATOM 239 CG PHE A 16 1.425 4.647 -6.041 1.00 0.00 C ATOM 240 CD1 PHE A 16 2.327 5.655 -6.333 1.00 0.00 C ATOM 241 CD2 PHE A 16 1.381 4.139 -4.756 1.00 0.00 C ATOM 242 CE1 PHE A 16 3.170 6.145 -5.356 1.00 0.00 C ATOM 243 CE2 PHE A 16 2.223 4.627 -3.778 1.00 0.00 C ATOM 244 CZ PHE A 16 3.119 5.631 -4.078 1.00 0.00 C ATOM 0 H PHE A 16 0.085 1.713 -8.440 1.00 0.00 H new ATOM 0 HA PHE A 16 1.693 4.249 -8.884 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -0.127 4.899 -7.536 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -0.195 3.361 -6.697 1.00 0.00 H new ATOM 0 HD1 PHE A 16 2.372 6.061 -7.333 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.681 3.353 -4.515 1.00 0.00 H new ATOM 0 HE1 PHE A 16 3.870 6.932 -5.593 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.180 4.223 -2.778 1.00 0.00 H new ATOM 0 HZ PHE A 16 3.779 6.014 -3.314 1.00 0.00 H new ATOM 254 N LEU A 17 2.006 1.481 -7.112 1.00 0.00 N ATOM 255 CA LEU A 17 2.956 0.509 -6.516 1.00 0.00 C ATOM 256 C LEU A 17 3.602 -0.210 -7.689 1.00 0.00 C ATOM 257 O LEU A 17 4.801 -0.389 -7.745 1.00 0.00 O ATOM 258 CB LEU A 17 2.181 -0.479 -5.622 1.00 0.00 C ATOM 259 CG LEU A 17 1.808 0.226 -4.282 1.00 0.00 C ATOM 260 CD1 LEU A 17 0.317 0.615 -4.286 1.00 0.00 C ATOM 261 CD2 LEU A 17 2.075 -0.730 -3.100 1.00 0.00 C ATOM 0 H LEU A 17 1.022 1.232 -7.006 1.00 0.00 H new ATOM 0 HA LEU A 17 3.710 0.991 -5.893 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.279 -0.818 -6.131 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.788 -1.363 -5.425 1.00 0.00 H new ATOM 0 HG LEU A 17 2.417 1.124 -4.177 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.067 1.107 -3.346 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.121 1.295 -5.115 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.293 -0.281 -4.400 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.813 -0.235 -2.165 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.470 -1.629 -3.216 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.130 -1.002 -3.083 1.00 0.00 H new ATOM 273 N VAL A 18 2.766 -0.598 -8.616 1.00 0.00 N ATOM 274 CA VAL A 18 3.272 -1.309 -9.821 1.00 0.00 C ATOM 275 C VAL A 18 4.095 -0.319 -10.636 1.00 0.00 C ATOM 276 O VAL A 18 5.098 -0.679 -11.218 1.00 0.00 O ATOM 277 CB VAL A 18 2.053 -1.842 -10.603 1.00 0.00 C ATOM 278 CG1 VAL A 18 2.478 -2.448 -11.967 1.00 0.00 C ATOM 279 CG2 VAL A 18 1.434 -2.945 -9.733 1.00 0.00 C ATOM 0 H VAL A 18 1.757 -0.452 -8.589 1.00 0.00 H new ATOM 0 HA VAL A 18 3.911 -2.156 -9.570 1.00 0.00 H new ATOM 0 HB VAL A 18 1.353 -1.033 -10.809 1.00 0.00 H new ATOM 0 HG11 VAL A 18 1.596 -2.814 -12.493 1.00 0.00 H new ATOM 0 HG12 VAL A 18 2.967 -1.682 -12.569 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.169 -3.274 -11.799 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.563 -3.361 -10.239 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.168 -3.733 -9.568 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.131 -2.525 -8.774 1.00 0.00 H new ATOM 289 N PHE A 19 3.657 0.916 -10.650 1.00 0.00 N ATOM 290 CA PHE A 19 4.418 1.944 -11.422 1.00 0.00 C ATOM 291 C PHE A 19 5.826 2.006 -10.824 1.00 0.00 C ATOM 292 O PHE A 19 6.798 2.153 -11.533 1.00 0.00 O ATOM 293 CB PHE A 19 3.728 3.315 -11.297 1.00 0.00 C ATOM 294 CG PHE A 19 4.669 4.399 -11.855 1.00 0.00 C ATOM 295 CD1 PHE A 19 4.800 4.579 -13.220 1.00 0.00 C ATOM 296 CD2 PHE A 19 5.403 5.199 -10.998 1.00 0.00 C ATOM 297 CE1 PHE A 19 5.649 5.543 -13.720 1.00 0.00 C ATOM 298 CE2 PHE A 19 6.255 6.162 -11.498 1.00 0.00 C ATOM 299 CZ PHE A 19 6.378 6.334 -12.859 1.00 0.00 C ATOM 0 H PHE A 19 2.822 1.252 -10.170 1.00 0.00 H new ATOM 0 HA PHE A 19 4.458 1.684 -12.480 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.786 3.315 -11.846 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.489 3.523 -10.254 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.233 3.960 -13.899 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.308 5.069 -9.930 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.743 5.678 -14.787 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.826 6.781 -10.822 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.045 7.088 -13.251 1.00 0.00 H new ATOM 309 N PHE A 20 5.882 1.874 -9.524 1.00 0.00 N ATOM 310 CA PHE A 20 7.178 1.914 -8.802 1.00 0.00 C ATOM 311 C PHE A 20 7.976 0.720 -9.294 1.00 0.00 C ATOM 312 O PHE A 20 9.107 0.858 -9.703 1.00 0.00 O ATOM 313 CB PHE A 20 6.914 1.820 -7.274 1.00 0.00 C ATOM 314 CG PHE A 20 7.732 2.884 -6.520 1.00 0.00 C ATOM 315 CD1 PHE A 20 7.564 4.227 -6.809 1.00 0.00 C ATOM 316 CD2 PHE A 20 8.646 2.517 -5.545 1.00 0.00 C ATOM 317 CE1 PHE A 20 8.293 5.186 -6.136 1.00 0.00 C ATOM 318 CE2 PHE A 20 9.373 3.476 -4.873 1.00 0.00 C ATOM 319 CZ PHE A 20 9.198 4.811 -5.168 1.00 0.00 C ATOM 0 H PHE A 20 5.067 1.738 -8.926 1.00 0.00 H new ATOM 0 HA PHE A 20 7.725 2.839 -8.985 1.00 0.00 H new ATOM 0 HB2 PHE A 20 5.852 1.959 -7.073 1.00 0.00 H new ATOM 0 HB3 PHE A 20 7.179 0.826 -6.914 1.00 0.00 H new ATOM 0 HD1 PHE A 20 6.856 4.527 -7.568 1.00 0.00 H new ATOM 0 HD2 PHE A 20 8.790 1.473 -5.310 1.00 0.00 H new ATOM 0 HE1 PHE A 20 8.154 6.231 -6.369 1.00 0.00 H new ATOM 0 HE2 PHE A 20 10.082 3.181 -4.113 1.00 0.00 H new ATOM 0 HZ PHE A 20 9.769 5.561 -4.641 1.00 0.00 H new ATOM 329 N ALA A 21 7.343 -0.420 -9.248 1.00 0.00 N ATOM 330 CA ALA A 21 7.994 -1.681 -9.694 1.00 0.00 C ATOM 331 C ALA A 21 8.685 -1.506 -11.045 1.00 0.00 C ATOM 332 O ALA A 21 9.845 -1.825 -11.193 1.00 0.00 O ATOM 333 CB ALA A 21 6.910 -2.754 -9.764 1.00 0.00 C ATOM 0 H ALA A 21 6.386 -0.531 -8.914 1.00 0.00 H new ATOM 0 HA ALA A 21 8.772 -1.971 -8.988 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.351 -3.696 -10.089 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.462 -2.884 -8.779 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.142 -2.449 -10.475 1.00 0.00 H new ATOM 339 N GLU A 22 7.937 -0.985 -11.973 1.00 0.00 N ATOM 340 CA GLU A 22 8.455 -0.746 -13.354 1.00 0.00 C ATOM 341 C GLU A 22 9.607 0.267 -13.333 1.00 0.00 C ATOM 342 O GLU A 22 10.568 0.157 -14.069 1.00 0.00 O ATOM 343 CB GLU A 22 7.310 -0.208 -14.227 1.00 0.00 C ATOM 344 CG GLU A 22 6.207 -1.278 -14.371 1.00 0.00 C ATOM 345 CD GLU A 22 4.891 -0.591 -14.774 1.00 0.00 C ATOM 346 OE1 GLU A 22 4.745 -0.348 -15.961 1.00 0.00 O ATOM 347 OE2 GLU A 22 4.105 -0.345 -13.874 1.00 0.00 O ATOM 0 H GLU A 22 6.966 -0.707 -11.833 1.00 0.00 H new ATOM 0 HA GLU A 22 8.831 -1.684 -13.762 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.895 0.696 -13.780 1.00 0.00 H new ATOM 0 HB3 GLU A 22 7.691 0.068 -15.210 1.00 0.00 H new ATOM 0 HG2 GLU A 22 6.493 -2.014 -15.122 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.079 -1.815 -13.431 1.00 0.00 H new ATOM 354 N ASP A 23 9.438 1.221 -12.459 1.00 0.00 N ATOM 355 CA ASP A 23 10.414 2.326 -12.256 1.00 0.00 C ATOM 356 C ASP A 23 11.439 2.075 -11.129 1.00 0.00 C ATOM 357 O ASP A 23 12.126 2.995 -10.728 1.00 0.00 O ATOM 358 CB ASP A 23 9.585 3.589 -11.969 1.00 0.00 C ATOM 359 CG ASP A 23 8.869 4.069 -13.250 1.00 0.00 C ATOM 360 OD1 ASP A 23 7.981 3.357 -13.692 1.00 0.00 O ATOM 361 OD2 ASP A 23 9.252 5.128 -13.721 1.00 0.00 O ATOM 0 H ASP A 23 8.622 1.279 -11.849 1.00 0.00 H new ATOM 0 HA ASP A 23 11.025 2.422 -13.154 1.00 0.00 H new ATOM 0 HB2 ASP A 23 8.850 3.380 -11.191 1.00 0.00 H new ATOM 0 HB3 ASP A 23 10.234 4.379 -11.590 1.00 0.00 H new ATOM 366 N VAL A 24 11.524 0.857 -10.650 1.00 0.00 N ATOM 367 CA VAL A 24 12.489 0.525 -9.549 1.00 0.00 C ATOM 368 C VAL A 24 13.299 -0.740 -9.881 1.00 0.00 C ATOM 369 O VAL A 24 14.498 -0.774 -9.686 1.00 0.00 O ATOM 370 CB VAL A 24 11.686 0.326 -8.235 1.00 0.00 C ATOM 371 CG1 VAL A 24 12.610 -0.104 -7.075 1.00 0.00 C ATOM 372 CG2 VAL A 24 10.935 1.622 -7.809 1.00 0.00 C ATOM 0 H VAL A 24 10.962 0.071 -10.976 1.00 0.00 H new ATOM 0 HA VAL A 24 13.200 1.343 -9.433 1.00 0.00 H new ATOM 0 HB VAL A 24 10.958 -0.458 -8.440 1.00 0.00 H new ATOM 0 HG11 VAL A 24 12.019 -0.235 -6.169 1.00 0.00 H new ATOM 0 HG12 VAL A 24 13.099 -1.044 -7.329 1.00 0.00 H new ATOM 0 HG13 VAL A 24 13.365 0.664 -6.908 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.386 1.438 -6.885 1.00 0.00 H new ATOM 0 HG22 VAL A 24 11.655 2.424 -7.649 1.00 0.00 H new ATOM 0 HG23 VAL A 24 10.237 1.912 -8.594 1.00 0.00 H new ATOM 382 N GLY A 25 12.616 -1.740 -10.376 1.00 0.00 N ATOM 383 CA GLY A 25 13.273 -3.028 -10.741 1.00 0.00 C ATOM 384 C GLY A 25 12.289 -3.851 -11.572 1.00 0.00 C ATOM 385 O GLY A 25 11.283 -4.302 -11.058 1.00 0.00 O ATOM 0 H GLY A 25 11.610 -1.716 -10.545 1.00 0.00 H new ATOM 0 HA2 GLY A 25 14.185 -2.842 -11.308 1.00 0.00 H new ATOM 0 HA3 GLY A 25 13.562 -3.575 -9.843 1.00 0.00 H new ATOM 389 N SER A 26 12.607 -4.022 -12.830 1.00 0.00 N ATOM 390 CA SER A 26 11.727 -4.806 -13.746 1.00 0.00 C ATOM 391 C SER A 26 12.522 -5.342 -14.941 1.00 0.00 C ATOM 392 O SER A 26 12.243 -6.415 -15.442 1.00 0.00 O ATOM 393 CB SER A 26 10.587 -3.890 -14.227 1.00 0.00 C ATOM 394 OG SER A 26 9.683 -4.764 -14.887 1.00 0.00 O ATOM 0 H SER A 26 13.449 -3.647 -13.266 1.00 0.00 H new ATOM 0 HA SER A 26 11.317 -5.664 -13.213 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.108 -3.381 -13.391 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.956 -3.118 -14.902 1.00 0.00 H new ATOM 0 HG SER A 26 8.920 -4.251 -15.225 1.00 0.00 H new ATOM 400 N ASN A 27 13.489 -4.566 -15.355 1.00 0.00 N ATOM 401 CA ASN A 27 14.359 -4.946 -16.512 1.00 0.00 C ATOM 402 C ASN A 27 15.803 -4.526 -16.201 1.00 0.00 C ATOM 403 O ASN A 27 16.521 -4.023 -17.045 1.00 0.00 O ATOM 404 CB ASN A 27 13.820 -4.230 -17.771 1.00 0.00 C ATOM 405 CG ASN A 27 14.372 -4.924 -19.023 1.00 0.00 C ATOM 406 OD1 ASN A 27 15.250 -4.421 -19.694 1.00 0.00 O ATOM 407 ND2 ASN A 27 13.881 -6.083 -19.371 1.00 0.00 N ATOM 0 H ASN A 27 13.718 -3.666 -14.932 1.00 0.00 H new ATOM 0 HA ASN A 27 14.348 -6.022 -16.687 1.00 0.00 H new ATOM 0 HB2 ASN A 27 12.730 -4.254 -17.779 1.00 0.00 H new ATOM 0 HB3 ASN A 27 14.116 -3.181 -17.762 1.00 0.00 H new ATOM 0 HD21 ASN A 27 14.235 -6.559 -20.201 1.00 0.00 H new ATOM 0 HD22 ASN A 27 13.143 -6.513 -18.813 1.00 0.00 H new ATOM 414 N LYS A 28 16.180 -4.758 -14.969 1.00 0.00 N ATOM 415 CA LYS A 28 17.556 -4.406 -14.503 1.00 0.00 C ATOM 416 C LYS A 28 18.595 -5.365 -15.115 1.00 0.00 C ATOM 417 O LYS A 28 19.637 -4.859 -15.500 1.00 0.00 O ATOM 418 CB LYS A 28 17.604 -4.494 -12.957 1.00 0.00 C ATOM 419 CG LYS A 28 16.448 -3.684 -12.312 1.00 0.00 C ATOM 420 CD LYS A 28 16.586 -2.163 -12.615 1.00 0.00 C ATOM 421 CE LYS A 28 15.523 -1.704 -13.647 1.00 0.00 C ATOM 422 NZ LYS A 28 14.407 -0.989 -12.962 1.00 0.00 N ATOM 423 OXT LYS A 28 18.290 -6.546 -15.166 1.00 0.00 O ATOM 0 H LYS A 28 15.585 -5.182 -14.257 1.00 0.00 H new ATOM 0 HA LYS A 28 17.795 -3.392 -14.823 1.00 0.00 H new ATOM 0 HB2 LYS A 28 17.538 -5.537 -12.647 1.00 0.00 H new ATOM 0 HB3 LYS A 28 18.561 -4.115 -12.598 1.00 0.00 H new ATOM 0 HG2 LYS A 28 15.492 -4.047 -12.689 1.00 0.00 H new ATOM 0 HG3 LYS A 28 16.447 -3.844 -11.234 1.00 0.00 H new ATOM 0 HD2 LYS A 28 16.473 -1.593 -11.693 1.00 0.00 H new ATOM 0 HD3 LYS A 28 17.585 -1.954 -12.999 1.00 0.00 H new ATOM 0 HE2 LYS A 28 15.984 -1.049 -14.386 1.00 0.00 H new ATOM 0 HE3 LYS A 28 15.133 -2.568 -14.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 13.573 -1.609 -12.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 14.699 -0.733 -11.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 14.170 -0.127 -13.493 1.00 0.00 H new TER 437 LYS A 28