USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 234 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot -88:sc= -4.12! USER MOD Single : A 25 GLN : amide:sc= -0.0499 X(o=-0.05,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 15 N VAL A 2 2.810 -1.311 -3.708 1.00 52.50 N ATOM 16 CA VAL A 2 2.843 -2.668 -4.238 1.00 32.52 C ATOM 17 C VAL A 2 1.458 -3.115 -4.692 1.00 14.10 C ATOM 18 O VAL A 2 1.295 -4.202 -5.247 1.00 12.11 O ATOM 19 CB VAL A 2 3.374 -3.666 -3.192 1.00 24.31 C ATOM 20 CG1 VAL A 2 3.674 -5.010 -3.839 1.00 41.32 C ATOM 21 CG2 VAL A 2 4.612 -3.108 -2.505 1.00 33.53 C ATOM 0 HA VAL A 2 3.517 -2.657 -5.095 1.00 32.52 H new ATOM 0 HB VAL A 2 2.603 -3.818 -2.436 1.00 24.31 H new ATOM 0 HG11 VAL A 2 4.048 -5.702 -3.084 1.00 41.32 H new ATOM 0 HG12 VAL A 2 2.762 -5.413 -4.280 1.00 41.32 H new ATOM 0 HG13 VAL A 2 4.427 -4.880 -4.616 1.00 41.32 H new ATOM 0 HG21 VAL A 2 4.974 -3.826 -1.769 1.00 33.53 H new ATOM 0 HG22 VAL A 2 5.389 -2.926 -3.247 1.00 33.53 H new ATOM 0 HG23 VAL A 2 4.361 -2.172 -2.006 1.00 33.53 H new ATOM 31 N PHE A 3 0.461 -2.269 -4.453 1.00 44.52 N ATOM 32 CA PHE A 3 -0.911 -2.576 -4.837 1.00 55.33 C ATOM 33 C PHE A 3 -1.251 -1.952 -6.188 1.00 0.22 C ATOM 34 O PHE A 3 -2.211 -2.353 -6.846 1.00 10.31 O ATOM 35 CB PHE A 3 -1.887 -2.073 -3.771 1.00 4.22 C ATOM 36 CG PHE A 3 -2.315 -3.137 -2.801 1.00 10.52 C ATOM 37 CD1 PHE A 3 -3.113 -4.190 -3.216 1.00 33.23 C ATOM 38 CD2 PHE A 3 -1.920 -3.082 -1.474 1.00 23.41 C ATOM 39 CE1 PHE A 3 -3.509 -5.171 -2.326 1.00 11.02 C ATOM 40 CE2 PHE A 3 -2.312 -4.060 -0.580 1.00 20.44 C ATOM 41 CZ PHE A 3 -3.109 -5.105 -1.006 1.00 24.33 C ATOM 0 H PHE A 3 0.578 -1.365 -3.995 1.00 44.52 H new ATOM 0 HA PHE A 3 -1.003 -3.659 -4.923 1.00 55.33 H new ATOM 0 HB2 PHE A 3 -1.421 -1.256 -3.220 1.00 4.22 H new ATOM 0 HB3 PHE A 3 -2.770 -1.664 -4.262 1.00 4.22 H new ATOM 0 HD1 PHE A 3 -3.430 -4.245 -4.247 1.00 33.23 H new ATOM 0 HD2 PHE A 3 -1.299 -2.266 -1.135 1.00 23.41 H new ATOM 0 HE1 PHE A 3 -4.130 -5.988 -2.663 1.00 11.02 H new ATOM 0 HE2 PHE A 3 -1.996 -4.008 0.451 1.00 20.44 H new ATOM 0 HZ PHE A 3 -3.419 -5.869 -0.308 1.00 24.33 H new ATOM 51 N VAL A 4 -0.456 -0.967 -6.595 1.00 31.05 N ATOM 52 CA VAL A 4 -0.671 -0.287 -7.866 1.00 62.03 C ATOM 53 C VAL A 4 0.256 -0.835 -8.946 1.00 34.12 C ATOM 54 O VAL A 4 -0.144 -0.994 -10.099 1.00 71.21 O ATOM 55 CB VAL A 4 -0.447 1.231 -7.736 1.00 12.34 C ATOM 56 CG1 VAL A 4 -0.645 1.918 -9.078 1.00 74.14 C ATOM 57 CG2 VAL A 4 -1.378 1.818 -6.685 1.00 41.01 C ATOM 0 H VAL A 4 0.343 -0.623 -6.062 1.00 31.05 H new ATOM 0 HA VAL A 4 -1.707 -0.471 -8.152 1.00 62.03 H new ATOM 0 HB VAL A 4 0.581 1.403 -7.416 1.00 12.34 H new ATOM 0 HG11 VAL A 4 -0.482 2.990 -8.966 1.00 74.14 H new ATOM 0 HG12 VAL A 4 0.066 1.517 -9.800 1.00 74.14 H new ATOM 0 HG13 VAL A 4 -1.661 1.740 -9.431 1.00 74.14 H new ATOM 0 HG21 VAL A 4 -1.207 2.892 -6.606 1.00 41.01 H new ATOM 0 HG22 VAL A 4 -2.413 1.636 -6.974 1.00 41.01 H new ATOM 0 HG23 VAL A 4 -1.182 1.347 -5.722 1.00 41.01 H new ATOM 67 N SER A 5 1.496 -1.123 -8.564 1.00 12.35 N ATOM 68 CA SER A 5 2.481 -1.650 -9.500 1.00 23.42 C ATOM 69 C SER A 5 2.086 -3.045 -9.976 1.00 50.21 C ATOM 70 O SER A 5 2.414 -3.449 -11.092 1.00 1.41 O ATOM 71 CB SER A 5 3.864 -1.695 -8.846 1.00 71.22 C ATOM 72 OG SER A 5 4.135 -0.494 -8.144 1.00 64.54 O ATOM 0 H SER A 5 1.842 -1.000 -7.612 1.00 12.35 H new ATOM 0 HA SER A 5 2.516 -0.986 -10.364 1.00 23.42 H new ATOM 0 HB2 SER A 5 3.918 -2.541 -8.161 1.00 71.22 H new ATOM 0 HB3 SER A 5 4.626 -1.854 -9.609 1.00 71.22 H new ATOM 0 HG SER A 5 5.023 -0.548 -7.734 1.00 64.54 H new ATOM 78 N VAL A 6 1.378 -3.777 -9.121 1.00 45.24 N ATOM 79 CA VAL A 6 0.936 -5.126 -9.454 1.00 5.13 C ATOM 80 C VAL A 6 -0.344 -5.097 -10.280 1.00 52.32 C ATOM 81 O VAL A 6 -0.656 -6.049 -10.995 1.00 30.50 O ATOM 82 CB VAL A 6 0.697 -5.966 -8.185 1.00 71.44 C ATOM 83 CG1 VAL A 6 0.187 -7.352 -8.551 1.00 52.12 C ATOM 84 CG2 VAL A 6 1.971 -6.059 -7.360 1.00 21.14 C ATOM 0 H VAL A 6 1.099 -3.458 -8.193 1.00 45.24 H new ATOM 0 HA VAL A 6 1.732 -5.585 -10.041 1.00 5.13 H new ATOM 0 HB VAL A 6 -0.064 -5.472 -7.581 1.00 71.44 H new ATOM 0 HG11 VAL A 6 0.024 -7.931 -7.642 1.00 52.12 H new ATOM 0 HG12 VAL A 6 -0.752 -7.262 -9.097 1.00 52.12 H new ATOM 0 HG13 VAL A 6 0.923 -7.857 -9.176 1.00 52.12 H new ATOM 0 HG21 VAL A 6 1.784 -6.656 -6.467 1.00 21.14 H new ATOM 0 HG22 VAL A 6 2.755 -6.530 -7.953 1.00 21.14 H new ATOM 0 HG23 VAL A 6 2.289 -5.058 -7.067 1.00 21.14 H new ATOM 94 N TYR A 7 -1.082 -3.997 -10.178 1.00 74.12 N ATOM 95 CA TYR A 7 -2.331 -3.844 -10.915 1.00 53.10 C ATOM 96 C TYR A 7 -2.094 -3.144 -12.250 1.00 10.34 C ATOM 97 O TYR A 7 -2.862 -3.312 -13.198 1.00 22.20 O ATOM 98 CB TYR A 7 -3.344 -3.054 -10.085 1.00 11.33 C ATOM 99 CG TYR A 7 -4.326 -3.927 -9.336 1.00 2.40 C ATOM 100 CD1 TYR A 7 -3.884 -4.960 -8.519 1.00 4.22 C ATOM 101 CD2 TYR A 7 -5.695 -3.719 -9.446 1.00 50.04 C ATOM 102 CE1 TYR A 7 -4.777 -5.760 -7.833 1.00 62.43 C ATOM 103 CE2 TYR A 7 -6.595 -4.514 -8.763 1.00 53.45 C ATOM 104 CZ TYR A 7 -6.131 -5.533 -7.958 1.00 74.04 C ATOM 105 OH TYR A 7 -7.025 -6.328 -7.278 1.00 11.34 O ATOM 0 H TYR A 7 -0.837 -3.199 -9.592 1.00 74.12 H new ATOM 0 HA TYR A 7 -2.730 -4.839 -11.113 1.00 53.10 H new ATOM 0 HB2 TYR A 7 -2.808 -2.430 -9.371 1.00 11.33 H new ATOM 0 HB3 TYR A 7 -3.896 -2.383 -10.743 1.00 11.33 H new ATOM 0 HD1 TYR A 7 -2.824 -5.141 -8.418 1.00 4.22 H new ATOM 0 HD2 TYR A 7 -6.062 -2.922 -10.076 1.00 50.04 H new ATOM 0 HE1 TYR A 7 -4.416 -6.559 -7.202 1.00 62.43 H new ATOM 0 HE2 TYR A 7 -7.656 -4.338 -8.859 1.00 53.45 H new ATOM 0 HH TYR A 7 -7.939 -6.034 -7.474 1.00 11.34 H new ATOM 115 N LEU A 8 -1.025 -2.358 -12.316 1.00 12.43 N ATOM 116 CA LEU A 8 -0.684 -1.631 -13.534 1.00 11.02 C ATOM 117 C LEU A 8 0.282 -2.437 -14.396 1.00 73.14 C ATOM 118 O LEU A 8 0.552 -2.080 -15.542 1.00 5.31 O ATOM 119 CB LEU A 8 -0.066 -0.276 -13.186 1.00 41.44 C ATOM 120 CG LEU A 8 -1.039 0.899 -13.083 1.00 51.44 C ATOM 121 CD1 LEU A 8 -2.152 0.585 -12.096 1.00 13.41 C ATOM 122 CD2 LEU A 8 -0.303 2.167 -12.675 1.00 12.20 C ATOM 0 H LEU A 8 -0.380 -2.208 -11.541 1.00 12.43 H new ATOM 0 HA LEU A 8 -1.601 -1.470 -14.101 1.00 11.02 H new ATOM 0 HB2 LEU A 8 0.458 -0.372 -12.235 1.00 41.44 H new ATOM 0 HB3 LEU A 8 0.683 -0.036 -13.941 1.00 41.44 H new ATOM 0 HG LEU A 8 -1.486 1.063 -14.063 1.00 51.44 H new ATOM 0 HD11 LEU A 8 -2.835 1.433 -12.036 1.00 13.41 H new ATOM 0 HD12 LEU A 8 -2.697 -0.297 -12.431 1.00 13.41 H new ATOM 0 HD13 LEU A 8 -1.723 0.394 -11.112 1.00 13.41 H new ATOM 0 HD21 LEU A 8 -1.011 2.993 -12.607 1.00 12.20 H new ATOM 0 HD22 LEU A 8 0.173 2.016 -11.706 1.00 12.20 H new ATOM 0 HD23 LEU A 8 0.457 2.402 -13.420 1.00 12.20 H new ATOM 134 N ASN A 9 0.796 -3.528 -13.838 1.00 45.11 N ATOM 135 CA ASN A 9 1.731 -4.386 -14.557 1.00 70.20 C ATOM 136 C ASN A 9 0.986 -5.443 -15.367 1.00 42.45 C ATOM 137 O ASN A 9 1.192 -5.573 -16.574 1.00 64.31 O ATOM 138 CB ASN A 9 2.692 -5.063 -13.577 1.00 52.31 C ATOM 139 CG ASN A 9 3.378 -6.272 -14.182 1.00 72.31 C ATOM 140 OD1 ASN A 9 4.280 -6.139 -15.009 1.00 71.03 O ATOM 141 ND2 ASN A 9 2.952 -7.461 -13.771 1.00 52.02 N ATOM 0 H ASN A 9 0.581 -3.839 -12.891 1.00 45.11 H new ATOM 0 HA ASN A 9 2.303 -3.762 -15.244 1.00 70.20 H new ATOM 0 HB2 ASN A 9 3.446 -4.344 -13.256 1.00 52.31 H new ATOM 0 HB3 ASN A 9 2.143 -5.368 -12.686 1.00 52.31 H new ATOM 0 HD21 ASN A 9 3.376 -8.311 -14.143 1.00 52.02 H new ATOM 0 HD22 ASN A 9 2.201 -7.524 -13.083 1.00 52.02 H new ATOM 148 N ARG A 10 0.119 -6.193 -14.696 1.00 24.42 N ATOM 149 CA ARG A 10 -0.656 -7.239 -15.353 1.00 41.40 C ATOM 150 C ARG A 10 -1.586 -6.645 -16.407 1.00 43.40 C ATOM 151 O ARG A 10 -1.884 -7.282 -17.417 1.00 23.42 O ATOM 152 CB ARG A 10 -1.471 -8.023 -14.323 1.00 25.11 C ATOM 153 CG ARG A 10 -2.623 -7.231 -13.727 1.00 23.35 C ATOM 154 CD ARG A 10 -3.462 -8.087 -12.791 1.00 23.42 C ATOM 155 NE ARG A 10 -2.661 -8.670 -11.717 1.00 75.42 N ATOM 156 CZ ARG A 10 -3.050 -9.715 -10.995 1.00 72.41 C ATOM 157 NH1 ARG A 10 -4.222 -10.289 -11.231 1.00 62.51 N ATOM 158 NH2 ARG A 10 -2.266 -10.189 -10.035 1.00 11.40 N ATOM 0 H ARG A 10 -0.065 -6.096 -13.697 1.00 24.42 H new ATOM 0 HA ARG A 10 0.041 -7.916 -15.847 1.00 41.40 H new ATOM 0 HB2 ARG A 10 -1.866 -8.924 -14.794 1.00 25.11 H new ATOM 0 HB3 ARG A 10 -0.810 -8.347 -13.519 1.00 25.11 H new ATOM 0 HG2 ARG A 10 -2.232 -6.371 -13.183 1.00 23.35 H new ATOM 0 HG3 ARG A 10 -3.252 -6.842 -14.528 1.00 23.35 H new ATOM 0 HD2 ARG A 10 -4.258 -7.480 -12.361 1.00 23.42 H new ATOM 0 HD3 ARG A 10 -3.941 -8.884 -13.360 1.00 23.42 H new ATOM 0 HE ARG A 10 -1.754 -8.252 -11.510 1.00 75.42 H new ATOM 0 HH11 ARG A 10 -4.827 -9.928 -11.968 1.00 62.51 H new ATOM 0 HH12 ARG A 10 -4.518 -11.091 -10.675 1.00 62.51 H new ATOM 0 HH21 ARG A 10 -1.364 -9.751 -9.851 1.00 11.40 H new ATOM 0 HH22 ARG A 10 -2.566 -10.991 -9.481 1.00 11.40 H new ATOM 172 N SER A 11 -2.041 -5.420 -16.164 1.00 51.42 N ATOM 173 CA SER A 11 -2.940 -4.741 -17.090 1.00 14.00 C ATOM 174 C SER A 11 -2.205 -4.338 -18.365 1.00 33.33 C ATOM 175 O SER A 11 -2.822 -4.119 -19.407 1.00 73.41 O ATOM 176 CB SER A 11 -3.551 -3.504 -16.427 1.00 64.42 C ATOM 177 OG SER A 11 -2.571 -2.776 -15.707 1.00 32.30 O ATOM 0 H SER A 11 -1.802 -4.878 -15.334 1.00 51.42 H new ATOM 0 HA SER A 11 -3.738 -5.434 -17.356 1.00 14.00 H new ATOM 0 HB2 SER A 11 -3.999 -2.864 -17.187 1.00 64.42 H new ATOM 0 HB3 SER A 11 -4.352 -3.807 -15.753 1.00 64.42 H new ATOM 0 HG SER A 11 -2.511 -3.124 -14.793 1.00 32.30 H new ATOM 183 N TRP A 12 -0.884 -4.243 -18.273 1.00 1.45 N ATOM 184 CA TRP A 12 -0.063 -3.866 -19.418 1.00 73.10 C ATOM 185 C TRP A 12 -0.212 -4.877 -20.550 1.00 13.40 C ATOM 186 O TRP A 12 -0.250 -4.507 -21.724 1.00 71.14 O ATOM 187 CB TRP A 12 1.405 -3.757 -19.005 1.00 45.23 C ATOM 188 CG TRP A 12 2.167 -2.728 -19.785 1.00 54.32 C ATOM 189 CD1 TRP A 12 2.472 -2.768 -21.116 1.00 33.12 C ATOM 190 CD2 TRP A 12 2.720 -1.507 -19.281 1.00 61.24 C ATOM 191 NE1 TRP A 12 3.182 -1.646 -21.470 1.00 34.15 N ATOM 192 CE2 TRP A 12 3.346 -0.856 -20.362 1.00 64.44 C ATOM 193 CE3 TRP A 12 2.746 -0.900 -18.023 1.00 51.33 C ATOM 194 CZ2 TRP A 12 3.991 0.370 -20.221 1.00 31.55 C ATOM 195 CZ3 TRP A 12 3.386 0.317 -17.884 1.00 63.10 C ATOM 196 CH2 TRP A 12 4.001 0.941 -18.977 1.00 51.54 C ATOM 0 H TRP A 12 -0.358 -4.422 -17.418 1.00 1.45 H new ATOM 0 HA TRP A 12 -0.405 -2.895 -19.775 1.00 73.10 H new ATOM 0 HB2 TRP A 12 1.459 -3.512 -17.944 1.00 45.23 H new ATOM 0 HB3 TRP A 12 1.884 -4.728 -19.133 1.00 45.23 H new ATOM 0 HD1 TRP A 12 2.196 -3.565 -21.791 1.00 33.12 H new ATOM 0 HE1 TRP A 12 3.530 -1.435 -22.405 1.00 34.15 H new ATOM 0 HE3 TRP A 12 2.274 -1.373 -17.174 1.00 51.33 H new ATOM 0 HZ2 TRP A 12 4.466 0.853 -21.062 1.00 31.55 H new ATOM 0 HZ3 TRP A 12 3.412 0.795 -16.916 1.00 63.10 H new ATOM 0 HH2 TRP A 12 4.493 1.892 -18.835 1.00 51.54 H new ATOM 207 N LEU A 13 -0.297 -6.153 -20.191 1.00 4.33 N ATOM 208 CA LEU A 13 -0.442 -7.217 -21.177 1.00 70.34 C ATOM 209 C LEU A 13 -1.822 -7.860 -21.086 1.00 14.31 C ATOM 210 O LEU A 13 -2.206 -8.655 -21.942 1.00 71.23 O ATOM 211 CB LEU A 13 0.641 -8.278 -20.975 1.00 62.32 C ATOM 212 CG LEU A 13 0.680 -8.944 -19.599 1.00 72.54 C ATOM 213 CD1 LEU A 13 0.507 -10.450 -19.730 1.00 43.22 C ATOM 214 CD2 LEU A 13 1.982 -8.615 -18.884 1.00 32.22 C ATOM 0 H LEU A 13 -0.268 -6.476 -19.224 1.00 4.33 H new ATOM 0 HA LEU A 13 -0.331 -6.777 -22.168 1.00 70.34 H new ATOM 0 HB2 LEU A 13 0.506 -9.054 -21.728 1.00 62.32 H new ATOM 0 HB3 LEU A 13 1.611 -7.818 -21.161 1.00 62.32 H new ATOM 0 HG LEU A 13 -0.146 -8.554 -19.004 1.00 72.54 H new ATOM 0 HD11 LEU A 13 0.537 -10.907 -18.741 1.00 43.22 H new ATOM 0 HD12 LEU A 13 -0.452 -10.666 -20.201 1.00 43.22 H new ATOM 0 HD13 LEU A 13 1.312 -10.857 -20.343 1.00 43.22 H new ATOM 0 HD21 LEU A 13 1.992 -9.097 -17.907 1.00 32.22 H new ATOM 0 HD22 LEU A 13 2.823 -8.976 -19.476 1.00 32.22 H new ATOM 0 HD23 LEU A 13 2.065 -7.536 -18.757 1.00 32.22 H new ATOM 226 N GLY A 14 -2.566 -7.507 -20.042 1.00 0.24 N ATOM 227 CA GLY A 14 -3.897 -8.057 -19.859 1.00 5.54 C ATOM 228 C GLY A 14 -4.939 -7.341 -20.694 1.00 74.12 C ATOM 229 O GLY A 14 -5.986 -7.907 -21.012 1.00 71.14 O ATOM 0 H GLY A 14 -2.271 -6.850 -19.320 1.00 0.24 H new ATOM 0 HA2 GLY A 14 -3.889 -9.115 -20.122 1.00 5.54 H new ATOM 0 HA3 GLY A 14 -4.172 -7.992 -18.806 1.00 5.54 H new ATOM 233 N LEU A 15 -4.656 -6.093 -21.049 1.00 42.15 N ATOM 234 CA LEU A 15 -5.578 -5.298 -21.852 1.00 54.53 C ATOM 235 C LEU A 15 -4.823 -4.459 -22.878 1.00 54.43 C ATOM 236 O LEU A 15 -5.217 -3.333 -23.184 1.00 44.25 O ATOM 237 CB LEU A 15 -6.417 -4.389 -20.951 1.00 63.12 C ATOM 238 CG LEU A 15 -7.934 -4.519 -21.092 1.00 43.35 C ATOM 239 CD1 LEU A 15 -8.640 -3.463 -20.256 1.00 21.11 C ATOM 240 CD2 LEU A 15 -8.345 -4.407 -22.553 1.00 42.24 C ATOM 0 H LEU A 15 -3.795 -5.609 -20.793 1.00 42.15 H new ATOM 0 HA LEU A 15 -6.239 -5.982 -22.385 1.00 54.53 H new ATOM 0 HB2 LEU A 15 -6.150 -4.592 -19.914 1.00 63.12 H new ATOM 0 HB3 LEU A 15 -6.141 -3.354 -21.154 1.00 63.12 H new ATOM 0 HG LEU A 15 -8.231 -5.502 -20.726 1.00 43.35 H new ATOM 0 HD11 LEU A 15 -9.719 -3.571 -20.369 1.00 21.11 H new ATOM 0 HD12 LEU A 15 -8.370 -3.589 -19.207 1.00 21.11 H new ATOM 0 HD13 LEU A 15 -8.338 -2.471 -20.592 1.00 21.11 H new ATOM 0 HD21 LEU A 15 -9.428 -4.502 -22.635 1.00 42.24 H new ATOM 0 HD22 LEU A 15 -8.035 -3.438 -22.945 1.00 42.24 H new ATOM 0 HD23 LEU A 15 -7.867 -5.201 -23.127 1.00 42.24 H new ATOM 252 N ARG A 16 -3.739 -5.015 -23.407 1.00 62.24 N ATOM 253 CA ARG A 16 -2.929 -4.319 -24.400 1.00 14.30 C ATOM 254 C ARG A 16 -2.522 -2.937 -23.897 1.00 24.25 C ATOM 255 O ARG A 16 -2.467 -1.976 -24.664 1.00 62.34 O ATOM 256 CB ARG A 16 -3.699 -4.187 -25.716 1.00 21.25 C ATOM 257 CG ARG A 16 -3.751 -5.475 -26.522 1.00 11.41 C ATOM 258 CD ARG A 16 -4.563 -5.301 -27.796 1.00 20.40 C ATOM 259 NE ARG A 16 -5.545 -6.368 -27.968 1.00 72.44 N ATOM 260 CZ ARG A 16 -6.708 -6.407 -27.328 1.00 30.44 C ATOM 261 NH1 ARG A 16 -7.033 -5.444 -26.477 1.00 5.23 N ATOM 262 NH2 ARG A 16 -7.549 -7.412 -27.538 1.00 14.33 N ATOM 0 H ARG A 16 -3.401 -5.946 -23.165 1.00 62.24 H new ATOM 0 HA ARG A 16 -2.026 -4.906 -24.572 1.00 14.30 H new ATOM 0 HB2 ARG A 16 -4.717 -3.861 -25.501 1.00 21.25 H new ATOM 0 HB3 ARG A 16 -3.236 -3.408 -26.321 1.00 21.25 H new ATOM 0 HG2 ARG A 16 -2.738 -5.789 -26.775 1.00 11.41 H new ATOM 0 HG3 ARG A 16 -4.189 -6.268 -25.915 1.00 11.41 H new ATOM 0 HD2 ARG A 16 -5.074 -4.338 -27.772 1.00 20.40 H new ATOM 0 HD3 ARG A 16 -3.892 -5.284 -28.655 1.00 20.40 H new ATOM 0 HE ARG A 16 -5.326 -7.125 -28.615 1.00 72.44 H new ATOM 0 HH11 ARG A 16 -6.389 -4.670 -26.312 1.00 5.23 H new ATOM 0 HH12 ARG A 16 -7.927 -5.477 -25.987 1.00 5.23 H new ATOM 0 HH21 ARG A 16 -7.302 -8.155 -28.191 1.00 14.33 H new ATOM 0 HH22 ARG A 16 -8.442 -7.441 -27.046 1.00 14.33 H new ATOM 276 N PHE A 17 -2.237 -2.845 -22.602 1.00 20.23 N ATOM 277 CA PHE A 17 -1.836 -1.581 -21.995 1.00 62.21 C ATOM 278 C PHE A 17 -2.974 -0.566 -22.049 1.00 70.43 C ATOM 279 O PHE A 17 -2.751 0.622 -22.284 1.00 0.00 O ATOM 280 CB PHE A 17 -0.602 -1.019 -22.705 1.00 33.31 C ATOM 281 CG PHE A 17 0.054 0.110 -21.963 1.00 20.42 C ATOM 282 CD1 PHE A 17 0.246 0.037 -20.592 1.00 75.35 C ATOM 283 CD2 PHE A 17 0.480 1.244 -22.636 1.00 30.54 C ATOM 284 CE1 PHE A 17 0.848 1.075 -19.907 1.00 64.52 C ATOM 285 CE2 PHE A 17 1.084 2.284 -21.956 1.00 11.43 C ATOM 286 CZ PHE A 17 1.269 2.199 -20.590 1.00 3.22 C ATOM 0 H PHE A 17 -2.276 -3.631 -21.953 1.00 20.23 H new ATOM 0 HA PHE A 17 -1.591 -1.770 -20.950 1.00 62.21 H new ATOM 0 HB2 PHE A 17 0.123 -1.821 -22.846 1.00 33.31 H new ATOM 0 HB3 PHE A 17 -0.890 -0.672 -23.697 1.00 33.31 H new ATOM 0 HD1 PHE A 17 -0.079 -0.841 -20.053 1.00 75.35 H new ATOM 0 HD2 PHE A 17 0.338 1.316 -23.704 1.00 30.54 H new ATOM 0 HE1 PHE A 17 0.989 1.007 -18.838 1.00 64.52 H new ATOM 0 HE2 PHE A 17 1.411 3.163 -22.492 1.00 11.43 H new ATOM 0 HZ PHE A 17 1.742 3.010 -20.057 1.00 3.22 H new ATOM 296 N LEU A 18 -4.195 -1.043 -21.831 1.00 65.42 N ATOM 297 CA LEU A 18 -5.369 -0.179 -21.855 1.00 74.04 C ATOM 298 C LEU A 18 -5.947 -0.007 -20.454 1.00 55.44 C ATOM 299 O LEU A 18 -6.361 1.089 -20.073 1.00 62.42 O ATOM 300 CB LEU A 18 -6.433 -0.757 -22.791 1.00 1.12 C ATOM 301 CG LEU A 18 -7.556 0.197 -23.201 1.00 20.45 C ATOM 302 CD1 LEU A 18 -7.005 1.342 -24.035 1.00 54.42 C ATOM 303 CD2 LEU A 18 -8.638 -0.551 -23.966 1.00 21.42 C ATOM 0 H LEU A 18 -4.397 -2.024 -21.636 1.00 65.42 H new ATOM 0 HA LEU A 18 -5.062 0.800 -22.224 1.00 74.04 H new ATOM 0 HB2 LEU A 18 -5.938 -1.114 -23.694 1.00 1.12 H new ATOM 0 HB3 LEU A 18 -6.880 -1.626 -22.308 1.00 1.12 H new ATOM 0 HG LEU A 18 -8.001 0.614 -22.298 1.00 20.45 H new ATOM 0 HD11 LEU A 18 -7.818 2.010 -24.318 1.00 54.42 H new ATOM 0 HD12 LEU A 18 -6.267 1.894 -23.453 1.00 54.42 H new ATOM 0 HD13 LEU A 18 -6.534 0.944 -24.934 1.00 54.42 H new ATOM 0 HD21 LEU A 18 -9.429 0.143 -24.250 1.00 21.42 H new ATOM 0 HD22 LEU A 18 -8.208 -0.997 -24.863 1.00 21.42 H new ATOM 0 HD23 LEU A 18 -9.054 -1.336 -23.334 1.00 21.42 H new ATOM 315 N ARG A 19 -5.971 -1.095 -19.692 1.00 12.33 N ATOM 316 CA ARG A 19 -6.497 -1.064 -18.332 1.00 55.44 C ATOM 317 C ARG A 19 -5.551 -0.312 -17.400 1.00 74.32 C ATOM 318 O ARG A 19 -5.951 0.142 -16.329 1.00 11.13 O ATOM 319 CB ARG A 19 -6.717 -2.486 -17.815 1.00 71.41 C ATOM 320 CG ARG A 19 -8.077 -2.696 -17.169 1.00 23.41 C ATOM 321 CD ARG A 19 -8.031 -2.425 -15.673 1.00 43.44 C ATOM 322 NE ARG A 19 -9.280 -1.848 -15.183 1.00 63.11 N ATOM 323 CZ ARG A 19 -10.413 -2.533 -15.077 1.00 12.51 C ATOM 324 NH1 ARG A 19 -10.454 -3.811 -15.424 1.00 73.42 N ATOM 325 NH2 ARG A 19 -11.509 -1.938 -14.622 1.00 4.22 N ATOM 0 H ARG A 19 -5.633 -2.009 -19.993 1.00 12.33 H new ATOM 0 HA ARG A 19 -7.453 -0.540 -18.351 1.00 55.44 H new ATOM 0 HB2 ARG A 19 -6.606 -3.186 -18.643 1.00 71.41 H new ATOM 0 HB3 ARG A 19 -5.939 -2.724 -17.090 1.00 71.41 H new ATOM 0 HG2 ARG A 19 -8.809 -2.037 -17.637 1.00 23.41 H new ATOM 0 HG3 ARG A 19 -8.410 -3.719 -17.345 1.00 23.41 H new ATOM 0 HD2 ARG A 19 -7.828 -3.355 -15.142 1.00 43.44 H new ATOM 0 HD3 ARG A 19 -7.207 -1.746 -15.453 1.00 43.44 H new ATOM 0 HE ARG A 19 -9.282 -0.866 -14.907 1.00 63.11 H new ATOM 0 HH11 ARG A 19 -9.614 -4.272 -15.774 1.00 73.42 H new ATOM 0 HH12 ARG A 19 -11.326 -4.334 -15.341 1.00 73.42 H new ATOM 0 HH21 ARG A 19 -11.481 -0.954 -14.354 1.00 4.22 H new ATOM 0 HH22 ARG A 19 -12.379 -2.464 -14.541 1.00 4.22 H new ATOM 339 N ALA A 20 -4.295 -0.186 -17.816 1.00 75.42 N ATOM 340 CA ALA A 20 -3.293 0.511 -17.020 1.00 32.43 C ATOM 341 C ALA A 20 -3.064 1.925 -17.541 1.00 41.03 C ATOM 342 O ALA A 20 -2.916 2.868 -16.763 1.00 53.42 O ATOM 343 CB ALA A 20 -1.987 -0.270 -17.014 1.00 73.10 C ATOM 0 H ALA A 20 -3.947 -0.558 -18.700 1.00 75.42 H new ATOM 0 HA ALA A 20 -3.664 0.585 -15.998 1.00 32.43 H new ATOM 0 HB1 ALA A 20 -1.248 0.262 -16.416 1.00 73.10 H new ATOM 0 HB2 ALA A 20 -2.156 -1.258 -16.587 1.00 73.10 H new ATOM 0 HB3 ALA A 20 -1.621 -0.374 -18.035 1.00 73.10 H new ATOM 349 N LEU A 21 -3.034 2.066 -18.862 1.00 34.11 N ATOM 350 CA LEU A 21 -2.822 3.366 -19.488 1.00 51.31 C ATOM 351 C LEU A 21 -3.950 4.331 -19.135 1.00 43.04 C ATOM 352 O LEU A 21 -3.817 5.544 -19.302 1.00 33.42 O ATOM 353 CB LEU A 21 -2.723 3.213 -21.007 1.00 31.02 C ATOM 354 CG LEU A 21 -2.657 4.513 -21.810 1.00 35.42 C ATOM 355 CD1 LEU A 21 -1.646 4.392 -22.939 1.00 5.24 C ATOM 356 CD2 LEU A 21 -4.031 4.871 -22.358 1.00 70.53 C ATOM 0 H LEU A 21 -3.154 1.296 -19.520 1.00 34.11 H new ATOM 0 HA LEU A 21 -1.886 3.776 -19.109 1.00 51.31 H new ATOM 0 HB2 LEU A 21 -1.836 2.623 -21.236 1.00 31.02 H new ATOM 0 HB3 LEU A 21 -3.584 2.640 -21.351 1.00 31.02 H new ATOM 0 HG LEU A 21 -2.333 5.313 -21.144 1.00 35.42 H new ATOM 0 HD11 LEU A 21 -1.613 5.326 -23.499 1.00 5.24 H new ATOM 0 HD12 LEU A 21 -0.660 4.183 -22.524 1.00 5.24 H new ATOM 0 HD13 LEU A 21 -1.939 3.580 -23.605 1.00 5.24 H new ATOM 0 HD21 LEU A 21 -3.966 5.799 -22.927 1.00 70.53 H new ATOM 0 HD22 LEU A 21 -4.383 4.071 -23.009 1.00 70.53 H new ATOM 0 HD23 LEU A 21 -4.730 5.001 -21.532 1.00 70.53 H new ATOM 368 N ARG A 22 -5.058 3.784 -18.646 1.00 3.43 N ATOM 369 CA ARG A 22 -6.208 4.597 -18.268 1.00 71.33 C ATOM 370 C ARG A 22 -6.191 4.903 -16.773 1.00 63.45 C ATOM 371 O ARG A 22 -6.964 5.730 -16.289 1.00 72.11 O ATOM 372 CB ARG A 22 -7.508 3.880 -18.638 1.00 53.51 C ATOM 373 CG ARG A 22 -8.738 4.770 -18.557 1.00 10.04 C ATOM 374 CD ARG A 22 -8.534 6.073 -19.313 1.00 41.30 C ATOM 375 NE ARG A 22 -7.996 5.850 -20.652 1.00 42.43 N ATOM 376 CZ ARG A 22 -8.150 6.704 -21.658 1.00 12.51 C ATOM 377 NH1 ARG A 22 -8.823 7.833 -21.477 1.00 22.44 N ATOM 378 NH2 ARG A 22 -7.631 6.431 -22.848 1.00 3.01 N ATOM 0 H ARG A 22 -5.184 2.782 -18.502 1.00 3.43 H new ATOM 0 HA ARG A 22 -6.151 5.539 -18.814 1.00 71.33 H new ATOM 0 HB2 ARG A 22 -7.421 3.486 -19.651 1.00 53.51 H new ATOM 0 HB3 ARG A 22 -7.644 3.026 -17.975 1.00 53.51 H new ATOM 0 HG2 ARG A 22 -9.599 4.241 -18.967 1.00 10.04 H new ATOM 0 HG3 ARG A 22 -8.964 4.986 -17.513 1.00 10.04 H new ATOM 0 HD2 ARG A 22 -9.484 6.602 -19.388 1.00 41.30 H new ATOM 0 HD3 ARG A 22 -7.855 6.715 -18.752 1.00 41.30 H new ATOM 0 HE ARG A 22 -7.473 4.991 -20.824 1.00 42.43 H new ATOM 0 HH11 ARG A 22 -9.224 8.047 -20.564 1.00 22.44 H new ATOM 0 HH12 ARG A 22 -8.940 8.487 -22.251 1.00 22.44 H new ATOM 0 HH21 ARG A 22 -7.113 5.564 -22.992 1.00 3.01 H new ATOM 0 HH22 ARG A 22 -7.750 7.088 -23.619 1.00 3.01 H new ATOM 392 N LEU A 23 -5.304 4.230 -16.048 1.00 14.14 N ATOM 393 CA LEU A 23 -5.186 4.429 -14.607 1.00 51.33 C ATOM 394 C LEU A 23 -3.933 5.230 -14.270 1.00 3.15 C ATOM 395 O LEU A 23 -3.845 5.844 -13.206 1.00 3.31 O ATOM 396 CB LEU A 23 -5.153 3.080 -13.887 1.00 43.21 C ATOM 397 CG LEU A 23 -6.094 2.934 -12.691 1.00 1.52 C ATOM 398 CD1 LEU A 23 -6.933 1.673 -12.822 1.00 25.30 C ATOM 399 CD2 LEU A 23 -5.304 2.920 -11.390 1.00 35.51 C ATOM 0 H LEU A 23 -4.657 3.543 -16.433 1.00 14.14 H new ATOM 0 HA LEU A 23 -6.056 4.992 -14.270 1.00 51.33 H new ATOM 0 HB2 LEU A 23 -5.392 2.299 -14.609 1.00 43.21 H new ATOM 0 HB3 LEU A 23 -4.134 2.898 -13.546 1.00 43.21 H new ATOM 0 HG LEU A 23 -6.766 3.792 -12.675 1.00 1.52 H new ATOM 0 HD11 LEU A 23 -7.596 1.586 -11.961 1.00 25.30 H new ATOM 0 HD12 LEU A 23 -7.527 1.724 -13.734 1.00 25.30 H new ATOM 0 HD13 LEU A 23 -6.278 0.803 -12.864 1.00 25.30 H new ATOM 0 HD21 LEU A 23 -5.990 2.815 -10.549 1.00 35.51 H new ATOM 0 HD22 LEU A 23 -4.607 2.082 -11.396 1.00 35.51 H new ATOM 0 HD23 LEU A 23 -4.749 3.853 -11.292 1.00 35.51 H new ATOM 411 N ILE A 24 -2.967 5.220 -15.182 1.00 41.50 N ATOM 412 CA ILE A 24 -1.720 5.949 -14.982 1.00 32.41 C ATOM 413 C ILE A 24 -1.764 7.311 -15.665 1.00 44.21 C ATOM 414 O ILE A 24 -0.947 8.186 -15.378 1.00 61.14 O ATOM 415 CB ILE A 24 -0.513 5.156 -15.518 1.00 12.41 C ATOM 416 CG1 ILE A 24 0.795 5.806 -15.061 1.00 54.45 C ATOM 417 CG2 ILE A 24 -0.567 5.071 -17.036 1.00 13.41 C ATOM 418 CD1 ILE A 24 1.657 4.898 -14.214 1.00 22.13 C ATOM 0 H ILE A 24 -3.023 4.715 -16.067 1.00 41.50 H new ATOM 0 HA ILE A 24 -1.604 6.089 -13.907 1.00 32.41 H new ATOM 0 HB ILE A 24 -0.554 4.144 -15.116 1.00 12.41 H new ATOM 0 HG12 ILE A 24 1.362 6.118 -15.938 1.00 54.45 H new ATOM 0 HG13 ILE A 24 0.564 6.708 -14.494 1.00 54.45 H new ATOM 0 HG21 ILE A 24 0.292 4.508 -17.400 1.00 13.41 H new ATOM 0 HG22 ILE A 24 -1.485 4.568 -17.340 1.00 13.41 H new ATOM 0 HG23 ILE A 24 -0.547 6.076 -17.458 1.00 13.41 H new ATOM 0 HD11 ILE A 24 2.567 5.425 -13.926 1.00 22.13 H new ATOM 0 HD12 ILE A 24 1.108 4.606 -13.319 1.00 22.13 H new ATOM 0 HD13 ILE A 24 1.918 4.007 -14.785 1.00 22.13 H new ATOM 430 N GLN A 25 -2.723 7.484 -16.568 1.00 72.25 N ATOM 431 CA GLN A 25 -2.874 8.741 -17.292 1.00 24.13 C ATOM 432 C GLN A 25 -4.069 9.530 -16.769 1.00 12.24 C ATOM 433 O GLN A 25 -4.212 10.720 -17.051 1.00 11.14 O ATOM 434 CB GLN A 25 -3.038 8.476 -18.789 1.00 73.42 C ATOM 435 CG GLN A 25 -2.648 9.657 -19.663 1.00 22.32 C ATOM 436 CD GLN A 25 -3.846 10.330 -20.304 1.00 25.23 C ATOM 437 OE1 GLN A 25 -4.726 9.666 -20.852 1.00 22.32 O ATOM 438 NE2 GLN A 25 -3.885 11.655 -20.238 1.00 53.51 N ATOM 0 H GLN A 25 -3.407 6.770 -16.816 1.00 72.25 H new ATOM 0 HA GLN A 25 -1.973 9.333 -17.132 1.00 24.13 H new ATOM 0 HB2 GLN A 25 -2.431 7.614 -19.065 1.00 73.42 H new ATOM 0 HB3 GLN A 25 -4.076 8.212 -18.991 1.00 73.42 H new ATOM 0 HG2 GLN A 25 -2.106 10.386 -19.061 1.00 22.32 H new ATOM 0 HG3 GLN A 25 -1.966 9.317 -20.443 1.00 22.32 H new ATOM 0 HE21 GLN A 25 -3.133 12.165 -19.774 1.00 53.51 H new ATOM 0 HE22 GLN A 25 -4.667 12.163 -20.651 1.00 53.51 H new ATOM 447 N PHE A 26 -4.926 8.860 -16.006 1.00 33.14 N ATOM 448 CA PHE A 26 -6.111 9.498 -15.444 1.00 1.41 C ATOM 449 C PHE A 26 -5.722 10.635 -14.504 1.00 2.35 C ATOM 450 O PHE A 26 -6.392 11.667 -14.449 1.00 24.34 O ATOM 451 CB PHE A 26 -6.963 8.472 -14.696 1.00 34.44 C ATOM 452 CG PHE A 26 -8.066 9.087 -13.882 1.00 22.33 C ATOM 453 CD1 PHE A 26 -8.978 9.950 -14.467 1.00 21.02 C ATOM 454 CD2 PHE A 26 -8.190 8.802 -12.531 1.00 65.13 C ATOM 455 CE1 PHE A 26 -9.994 10.517 -13.721 1.00 2.52 C ATOM 456 CE2 PHE A 26 -9.204 9.366 -11.780 1.00 65.15 C ATOM 457 CZ PHE A 26 -10.106 10.226 -12.376 1.00 20.34 C ATOM 0 H PHE A 26 -4.822 7.875 -15.762 1.00 33.14 H new ATOM 0 HA PHE A 26 -6.694 9.913 -16.266 1.00 1.41 H new ATOM 0 HB2 PHE A 26 -7.397 7.778 -15.416 1.00 34.44 H new ATOM 0 HB3 PHE A 26 -6.320 7.888 -14.038 1.00 34.44 H new ATOM 0 HD1 PHE A 26 -8.894 10.183 -15.518 1.00 21.02 H new ATOM 0 HD2 PHE A 26 -7.486 8.132 -12.060 1.00 65.13 H new ATOM 0 HE1 PHE A 26 -10.700 11.187 -14.190 1.00 2.52 H new ATOM 0 HE2 PHE A 26 -9.291 9.135 -10.729 1.00 65.15 H new ATOM 0 HZ PHE A 26 -10.898 10.670 -11.791 1.00 20.34 H new