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= -0.0904 X(o=-0.09,f=0) USER MOD Single : A 11 SER OG : rot 91:sc= 0.38 USER MOD Single : A 25 GLN : amide:sc= -0.0316 X(o=-0.032,f=-0.041) USER MOD ----------------------------------------------------------------- ATOM 15 N VAL A 2 2.084 -1.479 -3.640 1.00 32.40 N ATOM 16 CA VAL A 2 2.030 -2.893 -3.991 1.00 71.51 C ATOM 17 C VAL A 2 0.668 -3.265 -4.567 1.00 30.23 C ATOM 18 O VAL A 2 0.529 -4.274 -5.259 1.00 12.21 O ATOM 19 CB VAL A 2 2.320 -3.786 -2.770 1.00 70.41 C ATOM 20 CG1 VAL A 2 3.815 -3.844 -2.493 1.00 54.15 C ATOM 21 CG2 VAL A 2 1.563 -3.283 -1.551 1.00 33.15 C ATOM 0 HA VAL A 2 2.798 -3.061 -4.746 1.00 71.51 H new ATOM 0 HB VAL A 2 1.977 -4.797 -2.991 1.00 70.41 H new ATOM 0 HG11 VAL A 2 4.000 -4.479 -1.627 1.00 54.15 H new ATOM 0 HG12 VAL A 2 4.330 -4.255 -3.361 1.00 54.15 H new ATOM 0 HG13 VAL A 2 4.187 -2.839 -2.292 1.00 54.15 H new ATOM 0 HG21 VAL A 2 1.779 -3.926 -0.698 1.00 33.15 H new ATOM 0 HG22 VAL A 2 1.874 -2.263 -1.325 1.00 33.15 H new ATOM 0 HG23 VAL A 2 0.492 -3.299 -1.755 1.00 33.15 H new ATOM 31 N PHE A 3 -0.335 -2.443 -4.276 1.00 72.53 N ATOM 32 CA PHE A 3 -1.688 -2.686 -4.765 1.00 3.23 C ATOM 33 C PHE A 3 -1.961 -1.880 -6.031 1.00 71.14 C ATOM 34 O PHE A 3 -2.984 -2.066 -6.690 1.00 53.13 O ATOM 35 CB PHE A 3 -2.714 -2.327 -3.687 1.00 64.45 C ATOM 36 CG PHE A 3 -4.037 -3.014 -3.868 1.00 54.44 C ATOM 37 CD1 PHE A 3 -4.154 -4.382 -3.684 1.00 14.23 C ATOM 38 CD2 PHE A 3 -5.165 -2.290 -4.223 1.00 22.44 C ATOM 39 CE1 PHE A 3 -5.371 -5.016 -3.850 1.00 52.43 C ATOM 40 CE2 PHE A 3 -6.385 -2.919 -4.390 1.00 45.33 C ATOM 41 CZ PHE A 3 -6.488 -4.283 -4.203 1.00 22.12 C ATOM 0 H PHE A 3 -0.237 -1.604 -3.705 1.00 72.53 H new ATOM 0 HA PHE A 3 -1.777 -3.746 -5.004 1.00 3.23 H new ATOM 0 HB2 PHE A 3 -2.309 -2.588 -2.709 1.00 64.45 H new ATOM 0 HB3 PHE A 3 -2.870 -1.248 -3.690 1.00 64.45 H new ATOM 0 HD1 PHE A 3 -3.284 -4.960 -3.408 1.00 14.23 H new ATOM 0 HD2 PHE A 3 -5.090 -1.223 -4.371 1.00 22.44 H new ATOM 0 HE1 PHE A 3 -5.449 -6.083 -3.704 1.00 52.43 H new ATOM 0 HE2 PHE A 3 -7.256 -2.344 -4.666 1.00 45.33 H new ATOM 0 HZ PHE A 3 -7.440 -4.776 -4.332 1.00 22.12 H new ATOM 51 N VAL A 4 -1.039 -0.983 -6.366 1.00 25.41 N ATOM 52 CA VAL A 4 -1.179 -0.149 -7.553 1.00 45.03 C ATOM 53 C VAL A 4 -0.202 -0.576 -8.643 1.00 43.21 C ATOM 54 O VAL A 4 -0.561 -0.650 -9.818 1.00 64.52 O ATOM 55 CB VAL A 4 -0.947 1.338 -7.225 1.00 23.11 C ATOM 56 CG1 VAL A 4 -1.227 2.204 -8.444 1.00 4.05 C ATOM 57 CG2 VAL A 4 -1.811 1.764 -6.048 1.00 1.12 C ATOM 0 H VAL A 4 -0.187 -0.815 -5.831 1.00 25.41 H new ATOM 0 HA VAL A 4 -2.200 -0.279 -7.912 1.00 45.03 H new ATOM 0 HB VAL A 4 0.098 1.472 -6.947 1.00 23.11 H new ATOM 0 HG11 VAL A 4 -1.058 3.251 -8.193 1.00 4.05 H new ATOM 0 HG12 VAL A 4 -0.562 1.914 -9.257 1.00 4.05 H new ATOM 0 HG13 VAL A 4 -2.262 2.069 -8.756 1.00 4.05 H new ATOM 0 HG21 VAL A 4 -1.635 2.817 -5.830 1.00 1.12 H new ATOM 0 HG22 VAL A 4 -2.862 1.616 -6.296 1.00 1.12 H new ATOM 0 HG23 VAL A 4 -1.556 1.165 -5.174 1.00 1.12 H new ATOM 67 N SER A 5 1.035 -0.855 -8.245 1.00 63.41 N ATOM 68 CA SER A 5 2.066 -1.272 -9.189 1.00 2.14 C ATOM 69 C SER A 5 1.729 -2.630 -9.797 1.00 52.32 C ATOM 70 O SER A 5 2.126 -2.935 -10.922 1.00 12.21 O ATOM 71 CB SER A 5 3.428 -1.336 -8.494 1.00 14.14 C ATOM 72 OG SER A 5 3.771 -0.083 -7.928 1.00 40.33 O ATOM 0 H SER A 5 1.348 -0.800 -7.276 1.00 63.41 H new ATOM 0 HA SER A 5 2.109 -0.535 -9.991 1.00 2.14 H new ATOM 0 HB2 SER A 5 3.406 -2.097 -7.714 1.00 14.14 H new ATOM 0 HB3 SER A 5 4.192 -1.636 -9.211 1.00 14.14 H new ATOM 0 HG SER A 5 4.644 -0.151 -7.489 1.00 40.33 H new ATOM 78 N VAL A 6 0.993 -3.442 -9.045 1.00 50.01 N ATOM 79 CA VAL A 6 0.600 -4.767 -9.509 1.00 63.23 C ATOM 80 C VAL A 6 -0.647 -4.696 -10.383 1.00 31.22 C ATOM 81 O VAL A 6 -0.907 -5.593 -11.186 1.00 14.43 O ATOM 82 CB VAL A 6 0.333 -5.719 -8.328 1.00 62.23 C ATOM 83 CG1 VAL A 6 -0.115 -7.083 -8.832 1.00 43.32 C ATOM 84 CG2 VAL A 6 1.572 -5.845 -7.455 1.00 65.02 C ATOM 0 H VAL A 6 0.657 -3.205 -8.112 1.00 50.01 H new ATOM 0 HA VAL A 6 1.431 -5.155 -10.098 1.00 63.23 H new ATOM 0 HB VAL A 6 -0.470 -5.301 -7.721 1.00 62.23 H new ATOM 0 HG11 VAL A 6 -0.299 -7.742 -7.983 1.00 43.32 H new ATOM 0 HG12 VAL A 6 -1.031 -6.974 -9.412 1.00 43.32 H new ATOM 0 HG13 VAL A 6 0.664 -7.512 -9.462 1.00 43.32 H new ATOM 0 HG21 VAL A 6 1.365 -6.521 -6.626 1.00 65.02 H new ATOM 0 HG22 VAL A 6 2.397 -6.240 -8.048 1.00 65.02 H new ATOM 0 HG23 VAL A 6 1.843 -4.864 -7.064 1.00 65.02 H new ATOM 94 N TYR A 7 -1.415 -3.625 -10.221 1.00 53.44 N ATOM 95 CA TYR A 7 -2.637 -3.437 -10.994 1.00 55.11 C ATOM 96 C TYR A 7 -2.370 -2.602 -12.243 1.00 23.23 C ATOM 97 O TYR A 7 -3.101 -2.689 -13.231 1.00 5.35 O ATOM 98 CB TYR A 7 -3.709 -2.762 -10.136 1.00 75.54 C ATOM 99 CG TYR A 7 -4.756 -3.720 -9.612 1.00 50.50 C ATOM 100 CD1 TYR A 7 -4.418 -4.728 -8.718 1.00 3.45 C ATOM 101 CD2 TYR A 7 -6.083 -3.617 -10.012 1.00 3.44 C ATOM 102 CE1 TYR A 7 -5.370 -5.605 -8.236 1.00 52.12 C ATOM 103 CE2 TYR A 7 -7.042 -4.488 -9.534 1.00 71.44 C ATOM 104 CZ TYR A 7 -6.681 -5.481 -8.647 1.00 50.12 C ATOM 105 OH TYR A 7 -7.634 -6.352 -8.171 1.00 25.24 O ATOM 0 H TYR A 7 -1.213 -2.874 -9.561 1.00 53.44 H new ATOM 0 HA TYR A 7 -2.994 -4.419 -11.305 1.00 55.11 H new ATOM 0 HB2 TYR A 7 -3.228 -2.265 -9.293 1.00 75.54 H new ATOM 0 HB3 TYR A 7 -4.200 -1.987 -10.725 1.00 75.54 H new ATOM 0 HD1 TYR A 7 -3.393 -4.828 -8.394 1.00 3.45 H new ATOM 0 HD2 TYR A 7 -6.369 -2.843 -10.708 1.00 3.44 H new ATOM 0 HE1 TYR A 7 -5.090 -6.383 -7.542 1.00 52.12 H new ATOM 0 HE2 TYR A 7 -8.069 -4.392 -9.853 1.00 71.44 H new ATOM 0 HH TYR A 7 -8.506 -6.127 -8.558 1.00 25.24 H new ATOM 115 N LEU A 8 -1.317 -1.794 -12.191 1.00 64.13 N ATOM 116 CA LEU A 8 -0.950 -0.943 -13.318 1.00 3.12 C ATOM 117 C LEU A 8 0.100 -1.620 -14.193 1.00 20.31 C ATOM 118 O LEU A 8 0.447 -1.121 -15.262 1.00 42.51 O ATOM 119 CB LEU A 8 -0.421 0.402 -12.815 1.00 61.35 C ATOM 120 CG LEU A 8 -1.456 1.518 -12.669 1.00 62.24 C ATOM 121 CD1 LEU A 8 -2.523 1.128 -11.658 1.00 64.43 C ATOM 122 CD2 LEU A 8 -0.782 2.820 -12.261 1.00 71.31 C ATOM 0 H LEU A 8 -0.702 -1.710 -11.381 1.00 64.13 H new ATOM 0 HA LEU A 8 -1.843 -0.774 -13.920 1.00 3.12 H new ATOM 0 HB2 LEU A 8 0.053 0.244 -11.846 1.00 61.35 H new ATOM 0 HB3 LEU A 8 0.357 0.742 -13.498 1.00 61.35 H new ATOM 0 HG LEU A 8 -1.938 1.669 -13.635 1.00 62.24 H new ATOM 0 HD11 LEU A 8 -3.251 1.934 -11.568 1.00 64.43 H new ATOM 0 HD12 LEU A 8 -3.026 0.221 -11.992 1.00 64.43 H new ATOM 0 HD13 LEU A 8 -2.058 0.949 -10.689 1.00 64.43 H new ATOM 0 HD21 LEU A 8 -1.534 3.603 -12.162 1.00 71.31 H new ATOM 0 HD22 LEU A 8 -0.273 2.683 -11.307 1.00 71.31 H new ATOM 0 HD23 LEU A 8 -0.056 3.108 -13.022 1.00 71.31 H new ATOM 134 N ASN A 9 0.600 -2.762 -13.732 1.00 21.13 N ATOM 135 CA ASN A 9 1.609 -3.509 -14.473 1.00 62.45 C ATOM 136 C ASN A 9 0.964 -4.606 -15.315 1.00 63.14 C ATOM 137 O ASN A 9 1.196 -4.694 -16.521 1.00 70.23 O ATOM 138 CB ASN A 9 2.629 -4.122 -13.512 1.00 22.42 C ATOM 139 CG ASN A 9 3.424 -5.245 -14.150 1.00 72.14 C ATOM 140 OD1 ASN A 9 3.535 -6.337 -13.593 1.00 30.02 O ATOM 141 ND2 ASN A 9 3.982 -4.981 -15.326 1.00 55.52 N ATOM 0 H ASN A 9 0.323 -3.190 -12.849 1.00 21.13 H new ATOM 0 HA ASN A 9 2.121 -2.816 -15.141 1.00 62.45 H new ATOM 0 HB2 ASN A 9 3.313 -3.346 -13.169 1.00 22.42 H new ATOM 0 HB3 ASN A 9 2.111 -4.502 -12.631 1.00 22.42 H new ATOM 0 HD21 ASN A 9 4.528 -5.698 -15.804 1.00 55.52 H new ATOM 0 HD22 ASN A 9 3.864 -4.062 -15.752 1.00 55.52 H new ATOM 148 N ARG A 10 0.154 -5.440 -14.671 1.00 51.53 N ATOM 149 CA ARG A 10 -0.524 -6.531 -15.360 1.00 52.12 C ATOM 150 C ARG A 10 -1.581 -5.994 -16.321 1.00 34.04 C ATOM 151 O ARG A 10 -2.033 -6.701 -17.221 1.00 61.42 O ATOM 152 CB ARG A 10 -1.173 -7.477 -14.348 1.00 2.43 C ATOM 153 CG ARG A 10 -0.270 -8.621 -13.918 1.00 62.32 C ATOM 154 CD ARG A 10 -0.690 -9.186 -12.570 1.00 63.43 C ATOM 155 NE ARG A 10 0.033 -10.413 -12.242 1.00 15.40 N ATOM 156 CZ ARG A 10 -0.062 -11.030 -11.069 1.00 40.44 C ATOM 157 NH1 ARG A 10 -0.844 -10.538 -10.119 1.00 14.52 N ATOM 158 NH2 ARG A 10 0.627 -12.142 -10.846 1.00 53.40 N ATOM 0 H ARG A 10 -0.049 -5.381 -13.673 1.00 51.53 H new ATOM 0 HA ARG A 10 0.220 -7.081 -15.936 1.00 52.12 H new ATOM 0 HB2 ARG A 10 -1.467 -6.907 -13.467 1.00 2.43 H new ATOM 0 HB3 ARG A 10 -2.085 -7.888 -14.781 1.00 2.43 H new ATOM 0 HG2 ARG A 10 -0.298 -9.410 -14.669 1.00 62.32 H new ATOM 0 HG3 ARG A 10 0.761 -8.271 -13.862 1.00 62.32 H new ATOM 0 HD2 ARG A 10 -0.512 -8.442 -11.794 1.00 63.43 H new ATOM 0 HD3 ARG A 10 -1.761 -9.388 -12.579 1.00 63.43 H new ATOM 0 HE ARG A 10 0.644 -10.818 -12.952 1.00 15.40 H new ATOM 0 HH11 ARG A 10 -1.375 -9.684 -10.287 1.00 14.52 H new ATOM 0 HH12 ARG A 10 -0.915 -11.014 -9.220 1.00 14.52 H new ATOM 0 HH21 ARG A 10 1.230 -12.523 -11.575 1.00 53.40 H new ATOM 0 HH22 ARG A 10 0.554 -12.615 -9.945 1.00 53.40 H new ATOM 172 N SER A 11 -1.972 -4.739 -16.121 1.00 60.24 N ATOM 173 CA SER A 11 -2.979 -4.109 -16.967 1.00 11.34 C ATOM 174 C SER A 11 -2.429 -3.849 -18.366 1.00 2.23 C ATOM 175 O SER A 11 -3.176 -3.822 -19.343 1.00 53.03 O ATOM 176 CB SER A 11 -3.452 -2.795 -16.340 1.00 63.41 C ATOM 177 OG SER A 11 -4.484 -3.023 -15.396 1.00 70.13 O ATOM 0 H SER A 11 -1.607 -4.139 -15.381 1.00 60.24 H new ATOM 0 HA SER A 11 -3.826 -4.790 -17.050 1.00 11.34 H new ATOM 0 HB2 SER A 11 -2.613 -2.298 -15.853 1.00 63.41 H new ATOM 0 HB3 SER A 11 -3.811 -2.124 -17.121 1.00 63.41 H new ATOM 0 HG SER A 11 -4.091 -3.157 -14.508 1.00 70.13 H new ATOM 183 N TRP A 12 -1.117 -3.658 -18.452 1.00 74.03 N ATOM 184 CA TRP A 12 -0.466 -3.400 -19.731 1.00 64.03 C ATOM 185 C TRP A 12 -0.871 -4.441 -20.769 1.00 23.54 C ATOM 186 O TRP A 12 -1.197 -4.104 -21.907 1.00 53.23 O ATOM 187 CB TRP A 12 1.054 -3.396 -19.561 1.00 24.21 C ATOM 188 CG TRP A 12 1.693 -2.099 -19.955 1.00 61.04 C ATOM 189 CD1 TRP A 12 2.484 -1.873 -21.046 1.00 22.25 C ATOM 190 CD2 TRP A 12 1.596 -0.850 -19.262 1.00 21.21 C ATOM 191 NE1 TRP A 12 2.885 -0.559 -21.071 1.00 71.04 N ATOM 192 CE2 TRP A 12 2.353 0.090 -19.989 1.00 32.23 C ATOM 193 CE3 TRP A 12 0.942 -0.434 -18.099 1.00 62.02 C ATOM 194 CZ2 TRP A 12 2.473 1.418 -19.588 1.00 73.23 C ATOM 195 CZ3 TRP A 12 1.062 0.884 -17.703 1.00 5.30 C ATOM 196 CH2 TRP A 12 1.822 1.798 -18.446 1.00 60.20 C ATOM 0 H TRP A 12 -0.484 -3.677 -17.652 1.00 74.03 H new ATOM 0 HA TRP A 12 -0.788 -2.420 -20.083 1.00 64.03 H new ATOM 0 HB2 TRP A 12 1.296 -3.611 -18.520 1.00 24.21 H new ATOM 0 HB3 TRP A 12 1.481 -4.200 -20.160 1.00 24.21 H new ATOM 0 HD1 TRP A 12 2.754 -2.617 -21.780 1.00 22.25 H new ATOM 0 HE1 TRP A 12 3.482 -0.135 -21.781 1.00 71.04 H new ATOM 0 HE3 TRP A 12 0.353 -1.130 -17.520 1.00 62.02 H new ATOM 0 HZ2 TRP A 12 3.059 2.123 -20.158 1.00 73.23 H new ATOM 0 HZ3 TRP A 12 0.562 1.216 -16.805 1.00 5.30 H new ATOM 0 HH2 TRP A 12 1.895 2.822 -18.111 1.00 60.20 H new ATOM 207 N LEU A 13 -0.848 -5.708 -20.369 1.00 22.11 N ATOM 208 CA LEU A 13 -1.213 -6.800 -21.265 1.00 14.21 C ATOM 209 C LEU A 13 -2.558 -7.402 -20.869 1.00 40.34 C ATOM 210 O LEU A 13 -3.104 -8.246 -21.578 1.00 55.44 O ATOM 211 CB LEU A 13 -0.133 -7.882 -21.249 1.00 63.41 C ATOM 212 CG LEU A 13 0.124 -8.555 -19.900 1.00 2.30 C ATOM 213 CD1 LEU A 13 0.373 -10.044 -20.084 1.00 51.43 C ATOM 214 CD2 LEU A 13 1.301 -7.899 -19.193 1.00 45.00 C ATOM 0 H LEU A 13 -0.581 -6.004 -19.430 1.00 22.11 H new ATOM 0 HA LEU A 13 -1.299 -6.396 -22.274 1.00 14.21 H new ATOM 0 HB2 LEU A 13 -0.408 -8.652 -21.970 1.00 63.41 H new ATOM 0 HB3 LEU A 13 0.801 -7.440 -21.595 1.00 63.41 H new ATOM 0 HG LEU A 13 -0.763 -8.431 -19.279 1.00 2.30 H new ATOM 0 HD11 LEU A 13 0.554 -10.505 -19.113 1.00 51.43 H new ATOM 0 HD12 LEU A 13 -0.500 -10.504 -20.548 1.00 51.43 H new ATOM 0 HD13 LEU A 13 1.243 -10.191 -20.723 1.00 51.43 H new ATOM 0 HD21 LEU A 13 1.470 -8.390 -18.235 1.00 45.00 H new ATOM 0 HD22 LEU A 13 2.194 -7.992 -19.811 1.00 45.00 H new ATOM 0 HD23 LEU A 13 1.083 -6.844 -19.026 1.00 45.00 H new ATOM 226 N GLY A 14 -3.087 -6.960 -19.733 1.00 13.45 N ATOM 227 CA GLY A 14 -4.365 -7.464 -19.264 1.00 3.14 C ATOM 228 C GLY A 14 -5.538 -6.822 -19.976 1.00 54.12 C ATOM 229 O GLY A 14 -6.636 -7.380 -20.007 1.00 53.31 O ATOM 0 H GLY A 14 -2.654 -6.262 -19.129 1.00 13.45 H new ATOM 0 HA2 GLY A 14 -4.402 -8.544 -19.410 1.00 3.14 H new ATOM 0 HA3 GLY A 14 -4.452 -7.284 -18.192 1.00 3.14 H new ATOM 233 N LEU A 15 -5.309 -5.646 -20.549 1.00 41.34 N ATOM 234 CA LEU A 15 -6.357 -4.926 -21.264 1.00 40.53 C ATOM 235 C LEU A 15 -5.789 -4.208 -22.485 1.00 34.11 C ATOM 236 O LEU A 15 -6.261 -3.135 -22.862 1.00 30.24 O ATOM 237 CB LEU A 15 -7.035 -3.917 -20.335 1.00 42.12 C ATOM 238 CG LEU A 15 -8.518 -4.158 -20.050 1.00 25.43 C ATOM 239 CD1 LEU A 15 -8.688 -5.030 -18.816 1.00 34.44 C ATOM 240 CD2 LEU A 15 -9.249 -2.836 -19.876 1.00 15.41 C ATOM 0 H LEU A 15 -4.407 -5.170 -20.533 1.00 41.34 H new ATOM 0 HA LEU A 15 -7.096 -5.652 -21.603 1.00 40.53 H new ATOM 0 HB2 LEU A 15 -6.500 -3.911 -19.386 1.00 42.12 H new ATOM 0 HB3 LEU A 15 -6.926 -2.923 -20.769 1.00 42.12 H new ATOM 0 HG LEU A 15 -8.953 -4.680 -20.902 1.00 25.43 H new ATOM 0 HD11 LEU A 15 -9.749 -5.191 -18.628 1.00 34.44 H new ATOM 0 HD12 LEU A 15 -8.198 -5.990 -18.979 1.00 34.44 H new ATOM 0 HD13 LEU A 15 -8.238 -4.535 -17.956 1.00 34.44 H new ATOM 0 HD21 LEU A 15 -10.303 -3.027 -19.674 1.00 15.41 H new ATOM 0 HD22 LEU A 15 -8.813 -2.286 -19.042 1.00 15.41 H new ATOM 0 HD23 LEU A 15 -9.155 -2.246 -20.788 1.00 15.41 H new ATOM 252 N ARG A 16 -4.776 -4.809 -23.100 1.00 1.03 N ATOM 253 CA ARG A 16 -4.145 -4.228 -24.279 1.00 2.04 C ATOM 254 C ARG A 16 -3.786 -2.765 -24.037 1.00 43.35 C ATOM 255 O ARG A 16 -3.990 -1.914 -24.903 1.00 53.52 O ATOM 256 CB ARG A 16 -5.073 -4.344 -25.489 1.00 44.33 C ATOM 257 CG ARG A 16 -4.387 -4.046 -26.813 1.00 21.02 C ATOM 258 CD ARG A 16 -4.542 -5.199 -27.792 1.00 64.11 C ATOM 259 NE ARG A 16 -3.479 -5.213 -28.794 1.00 0.32 N ATOM 260 CZ ARG A 16 -2.232 -5.592 -28.537 1.00 71.24 C ATOM 261 NH1 ARG A 16 -1.893 -5.988 -27.318 1.00 55.30 N ATOM 262 NH2 ARG A 16 -1.321 -5.577 -29.502 1.00 30.10 N ATOM 0 H ARG A 16 -4.375 -5.698 -22.802 1.00 1.03 H new ATOM 0 HA ARG A 16 -3.227 -4.781 -24.480 1.00 2.04 H new ATOM 0 HB2 ARG A 16 -5.488 -5.351 -25.523 1.00 44.33 H new ATOM 0 HB3 ARG A 16 -5.911 -3.658 -25.361 1.00 44.33 H new ATOM 0 HG2 ARG A 16 -4.809 -3.140 -27.247 1.00 21.02 H new ATOM 0 HG3 ARG A 16 -3.328 -3.854 -26.640 1.00 21.02 H new ATOM 0 HD2 ARG A 16 -4.537 -6.142 -27.245 1.00 64.11 H new ATOM 0 HD3 ARG A 16 -5.509 -5.124 -28.290 1.00 64.11 H new ATOM 0 HE ARG A 16 -3.707 -4.916 -29.743 1.00 0.32 H new ATOM 0 HH11 ARG A 16 -2.591 -6.002 -26.574 1.00 55.30 H new ATOM 0 HH12 ARG A 16 -0.935 -6.278 -27.124 1.00 55.30 H new ATOM 0 HH21 ARG A 16 -1.578 -5.274 -30.441 1.00 30.10 H new ATOM 0 HH22 ARG A 16 -0.364 -5.868 -29.304 1.00 30.10 H new ATOM 276 N PHE A 17 -3.250 -2.479 -22.855 1.00 62.33 N ATOM 277 CA PHE A 17 -2.864 -1.119 -22.499 1.00 44.14 C ATOM 278 C PHE A 17 -4.090 -0.218 -22.386 1.00 4.41 C ATOM 279 O PHE A 17 -4.097 0.907 -22.889 1.00 64.31 O ATOM 280 CB PHE A 17 -1.895 -0.553 -23.539 1.00 43.54 C ATOM 281 CG PHE A 17 -0.963 -1.581 -24.114 1.00 30.24 C ATOM 282 CD1 PHE A 17 0.100 -2.065 -23.368 1.00 42.15 C ATOM 283 CD2 PHE A 17 -1.150 -2.064 -25.399 1.00 32.02 C ATOM 284 CE1 PHE A 17 0.959 -3.012 -23.894 1.00 3.13 C ATOM 285 CE2 PHE A 17 -0.295 -3.011 -25.929 1.00 62.21 C ATOM 286 CZ PHE A 17 0.762 -3.485 -25.176 1.00 50.22 C ATOM 0 H PHE A 17 -3.073 -3.171 -22.127 1.00 62.33 H new ATOM 0 HA PHE A 17 -2.368 -1.151 -21.529 1.00 44.14 H new ATOM 0 HB2 PHE A 17 -2.468 -0.100 -24.349 1.00 43.54 H new ATOM 0 HB3 PHE A 17 -1.307 0.242 -23.081 1.00 43.54 H new ATOM 0 HD1 PHE A 17 0.259 -1.698 -22.365 1.00 42.15 H new ATOM 0 HD2 PHE A 17 -1.973 -1.696 -25.993 1.00 32.02 H new ATOM 0 HE1 PHE A 17 1.784 -3.382 -23.302 1.00 3.13 H new ATOM 0 HE2 PHE A 17 -0.453 -3.381 -26.931 1.00 62.21 H new ATOM 0 HZ PHE A 17 1.433 -4.224 -25.589 1.00 50.22 H new ATOM 296 N LEU A 18 -5.125 -0.719 -21.722 1.00 53.11 N ATOM 297 CA LEU A 18 -6.358 0.040 -21.542 1.00 74.31 C ATOM 298 C LEU A 18 -6.713 0.159 -20.063 1.00 53.04 C ATOM 299 O LEU A 18 -7.242 1.180 -19.622 1.00 63.31 O ATOM 300 CB LEU A 18 -7.506 -0.627 -22.302 1.00 34.54 C ATOM 301 CG LEU A 18 -8.686 0.276 -22.664 1.00 20.44 C ATOM 302 CD1 LEU A 18 -9.249 -0.102 -24.025 1.00 40.21 C ATOM 303 CD2 LEU A 18 -9.767 0.194 -21.596 1.00 54.11 C ATOM 0 H LEU A 18 -5.136 -1.647 -21.299 1.00 53.11 H new ATOM 0 HA LEU A 18 -6.200 1.042 -21.941 1.00 74.31 H new ATOM 0 HB2 LEU A 18 -7.106 -1.055 -23.221 1.00 34.54 H new ATOM 0 HB3 LEU A 18 -7.880 -1.456 -21.701 1.00 34.54 H new ATOM 0 HG LEU A 18 -8.330 1.305 -22.714 1.00 20.44 H new ATOM 0 HD11 LEU A 18 -10.088 0.551 -24.266 1.00 40.21 H new ATOM 0 HD12 LEU A 18 -8.474 0.009 -24.783 1.00 40.21 H new ATOM 0 HD13 LEU A 18 -9.590 -1.137 -24.003 1.00 40.21 H new ATOM 0 HD21 LEU A 18 -10.599 0.843 -21.870 1.00 54.11 H new ATOM 0 HD22 LEU A 18 -10.120 -0.834 -21.514 1.00 54.11 H new ATOM 0 HD23 LEU A 18 -9.357 0.514 -20.638 1.00 54.11 H new ATOM 315 N ARG A 19 -6.417 -0.890 -19.303 1.00 13.23 N ATOM 316 CA ARG A 19 -6.704 -0.902 -17.873 1.00 72.03 C ATOM 317 C ARG A 19 -5.636 -0.137 -17.098 1.00 10.42 C ATOM 318 O ARG A 19 -5.836 0.225 -15.939 1.00 21.35 O ATOM 319 CB ARG A 19 -6.789 -2.341 -17.361 1.00 0.01 C ATOM 320 CG ARG A 19 -7.270 -2.448 -15.923 1.00 25.11 C ATOM 321 CD ARG A 19 -7.323 -3.896 -15.460 1.00 12.52 C ATOM 322 NE ARG A 19 -8.689 -4.413 -15.440 1.00 24.53 N ATOM 323 CZ ARG A 19 -9.597 -4.057 -14.538 1.00 43.33 C ATOM 324 NH1 ARG A 19 -9.286 -3.185 -13.589 1.00 33.03 N ATOM 325 NH2 ARG A 19 -10.819 -4.572 -14.586 1.00 4.01 N ATOM 0 H ARG A 19 -5.979 -1.742 -19.653 1.00 13.23 H new ATOM 0 HA ARG A 19 -7.664 -0.410 -17.716 1.00 72.03 H new ATOM 0 HB2 ARG A 19 -7.463 -2.907 -18.004 1.00 0.01 H new ATOM 0 HB3 ARG A 19 -5.806 -2.805 -17.442 1.00 0.01 H new ATOM 0 HG2 ARG A 19 -6.604 -1.881 -15.272 1.00 25.11 H new ATOM 0 HG3 ARG A 19 -8.260 -2.000 -15.835 1.00 25.11 H new ATOM 0 HD2 ARG A 19 -6.712 -4.511 -16.121 1.00 12.52 H new ATOM 0 HD3 ARG A 19 -6.891 -3.974 -14.462 1.00 12.52 H new ATOM 0 HE ARG A 19 -8.961 -5.084 -16.158 1.00 24.53 H new ATOM 0 HH11 ARG A 19 -8.348 -2.786 -13.550 1.00 33.03 H new ATOM 0 HH12 ARG A 19 -9.985 -2.913 -12.897 1.00 33.03 H new ATOM 0 HH21 ARG A 19 -11.062 -5.242 -15.316 1.00 4.01 H new ATOM 0 HH22 ARG A 19 -11.515 -4.298 -13.893 1.00 4.01 H new ATOM 339 N ALA A 20 -4.502 0.106 -17.746 1.00 44.30 N ATOM 340 CA ALA A 20 -3.403 0.830 -17.118 1.00 62.42 C ATOM 341 C ALA A 20 -3.294 2.248 -17.668 1.00 63.42 C ATOM 342 O ALA A 20 -3.046 3.196 -16.923 1.00 13.43 O ATOM 343 CB ALA A 20 -2.094 0.081 -17.321 1.00 21.42 C ATOM 0 H ALA A 20 -4.320 -0.188 -18.706 1.00 44.30 H new ATOM 0 HA ALA A 20 -3.609 0.898 -16.050 1.00 62.42 H new ATOM 0 HB1 ALA A 20 -1.282 0.633 -16.847 1.00 21.42 H new ATOM 0 HB2 ALA A 20 -2.169 -0.910 -16.874 1.00 21.42 H new ATOM 0 HB3 ALA A 20 -1.892 -0.017 -18.388 1.00 21.42 H new ATOM 349 N LEU A 21 -3.479 2.386 -18.976 1.00 62.54 N ATOM 350 CA LEU A 21 -3.401 3.689 -19.627 1.00 65.10 C ATOM 351 C LEU A 21 -4.442 4.646 -19.056 1.00 4.13 C ATOM 352 O LEU A 21 -4.328 5.863 -19.204 1.00 71.12 O ATOM 353 CB LEU A 21 -3.601 3.540 -21.136 1.00 54.42 C ATOM 354 CG LEU A 21 -2.793 4.493 -22.018 1.00 22.32 C ATOM 355 CD1 LEU A 21 -1.412 3.920 -22.296 1.00 23.12 C ATOM 356 CD2 LEU A 21 -3.530 4.769 -23.320 1.00 63.13 C ATOM 0 H LEU A 21 -3.684 1.611 -19.607 1.00 62.54 H new ATOM 0 HA LEU A 21 -2.411 4.104 -19.438 1.00 65.10 H new ATOM 0 HB2 LEU A 21 -3.350 2.517 -21.416 1.00 54.42 H new ATOM 0 HB3 LEU A 21 -4.659 3.681 -21.358 1.00 54.42 H new ATOM 0 HG LEU A 21 -2.672 5.436 -21.486 1.00 22.32 H new ATOM 0 HD11 LEU A 21 -0.851 4.611 -22.925 1.00 23.12 H new ATOM 0 HD12 LEU A 21 -0.882 3.774 -21.355 1.00 23.12 H new ATOM 0 HD13 LEU A 21 -1.512 2.963 -22.808 1.00 23.12 H new ATOM 0 HD21 LEU A 21 -2.940 5.449 -23.935 1.00 63.13 H new ATOM 0 HD22 LEU A 21 -3.682 3.833 -23.858 1.00 63.13 H new ATOM 0 HD23 LEU A 21 -4.497 5.223 -23.102 1.00 63.13 H new ATOM 368 N ARG A 22 -5.454 4.088 -18.400 1.00 54.24 N ATOM 369 CA ARG A 22 -6.515 4.892 -17.806 1.00 11.33 C ATOM 370 C ARG A 22 -6.258 5.117 -16.319 1.00 1.44 C ATOM 371 O ARG A 22 -6.982 5.864 -15.658 1.00 61.13 O ATOM 372 CB ARG A 22 -7.871 4.212 -18.002 1.00 52.14 C ATOM 373 CG ARG A 22 -8.569 4.607 -19.294 1.00 11.34 C ATOM 374 CD ARG A 22 -7.833 4.070 -20.511 1.00 53.54 C ATOM 375 NE ARG A 22 -7.250 5.142 -21.314 1.00 63.34 N ATOM 376 CZ ARG A 22 -6.907 5.000 -22.590 1.00 4.51 C ATOM 377 NH1 ARG A 22 -7.088 3.840 -23.204 1.00 71.41 N ATOM 378 NH2 ARG A 22 -6.381 6.022 -23.254 1.00 11.12 N ATOM 0 H ARG A 22 -5.561 3.083 -18.266 1.00 54.24 H new ATOM 0 HA ARG A 22 -6.526 5.860 -18.307 1.00 11.33 H new ATOM 0 HB2 ARG A 22 -7.731 3.131 -17.990 1.00 52.14 H new ATOM 0 HB3 ARG A 22 -8.517 4.459 -17.160 1.00 52.14 H new ATOM 0 HG2 ARG A 22 -9.590 4.227 -19.288 1.00 11.34 H new ATOM 0 HG3 ARG A 22 -8.634 5.693 -19.357 1.00 11.34 H new ATOM 0 HD2 ARG A 22 -7.045 3.390 -20.187 1.00 53.54 H new ATOM 0 HD3 ARG A 22 -8.522 3.490 -21.125 1.00 53.54 H new ATOM 0 HE ARG A 22 -7.098 6.048 -20.871 1.00 63.34 H new ATOM 0 HH11 ARG A 22 -7.492 3.052 -22.697 1.00 71.41 H new ATOM 0 HH12 ARG A 22 -6.824 3.735 -24.183 1.00 71.41 H new ATOM 0 HH21 ARG A 22 -6.240 6.917 -22.785 1.00 11.12 H new ATOM 0 HH22 ARG A 22 -6.118 5.913 -24.233 1.00 11.12 H new ATOM 392 N LEU A 23 -5.223 4.467 -15.797 1.00 54.15 N ATOM 393 CA LEU A 23 -4.870 4.595 -14.388 1.00 13.42 C ATOM 394 C LEU A 23 -3.558 5.354 -14.222 1.00 43.42 C ATOM 395 O LEU A 23 -3.269 5.888 -13.151 1.00 11.32 O ATOM 396 CB LEU A 23 -4.759 3.213 -13.742 1.00 4.31 C ATOM 397 CG LEU A 23 -5.287 3.096 -12.312 1.00 5.24 C ATOM 398 CD1 LEU A 23 -4.453 3.944 -11.364 1.00 3.23 C ATOM 399 CD2 LEU A 23 -6.751 3.506 -12.248 1.00 62.44 C ATOM 0 H LEU A 23 -4.614 3.846 -16.329 1.00 54.15 H new ATOM 0 HA LEU A 23 -5.659 5.159 -13.891 1.00 13.42 H new ATOM 0 HB2 LEU A 23 -5.296 2.498 -14.366 1.00 4.31 H new ATOM 0 HB3 LEU A 23 -3.710 2.915 -13.746 1.00 4.31 H new ATOM 0 HG LEU A 23 -5.208 2.054 -12.001 1.00 5.24 H new ATOM 0 HD11 LEU A 23 -4.844 3.848 -10.351 1.00 3.23 H new ATOM 0 HD12 LEU A 23 -3.418 3.604 -11.387 1.00 3.23 H new ATOM 0 HD13 LEU A 23 -4.499 4.988 -11.673 1.00 3.23 H new ATOM 0 HD21 LEU A 23 -7.109 3.416 -11.223 1.00 62.44 H new ATOM 0 HD22 LEU A 23 -6.854 4.539 -12.579 1.00 62.44 H new ATOM 0 HD23 LEU A 23 -7.339 2.857 -12.896 1.00 62.44 H new ATOM 411 N ILE A 24 -2.768 5.400 -15.290 1.00 23.34 N ATOM 412 CA ILE A 24 -1.488 6.096 -15.263 1.00 44.30 C ATOM 413 C ILE A 24 -1.597 7.472 -15.911 1.00 11.41 C ATOM 414 O ILE A 24 -0.712 8.313 -15.756 1.00 51.44 O ATOM 415 CB ILE A 24 -0.392 5.288 -15.983 1.00 2.12 C ATOM 416 CG1 ILE A 24 0.991 5.850 -15.646 1.00 30.44 C ATOM 417 CG2 ILE A 24 -0.624 5.304 -17.486 1.00 64.43 C ATOM 418 CD1 ILE A 24 1.827 4.923 -14.791 1.00 3.31 C ATOM 0 H ILE A 24 -2.992 4.964 -16.184 1.00 23.34 H new ATOM 0 HA ILE A 24 -1.214 6.211 -14.214 1.00 44.30 H new ATOM 0 HB ILE A 24 -0.437 4.255 -15.639 1.00 2.12 H new ATOM 0 HG12 ILE A 24 1.526 6.058 -16.573 1.00 30.44 H new ATOM 0 HG13 ILE A 24 0.871 6.801 -15.127 1.00 30.44 H new ATOM 0 HG21 ILE A 24 0.158 4.729 -17.981 1.00 64.43 H new ATOM 0 HG22 ILE A 24 -1.595 4.862 -17.709 1.00 64.43 H new ATOM 0 HG23 ILE A 24 -0.602 6.332 -17.847 1.00 64.43 H new ATOM 0 HD11 ILE A 24 2.794 5.385 -14.591 1.00 3.31 H new ATOM 0 HD12 ILE A 24 1.313 4.735 -13.848 1.00 3.31 H new ATOM 0 HD13 ILE A 24 1.977 3.980 -15.317 1.00 3.31 H new ATOM 430 N GLN A 25 -2.689 7.694 -16.635 1.00 15.44 N ATOM 431 CA GLN A 25 -2.915 8.970 -17.305 1.00 20.50 C ATOM 432 C GLN A 25 -4.064 9.732 -16.653 1.00 60.40 C ATOM 433 O GLN A 25 -4.258 10.920 -16.908 1.00 41.40 O ATOM 434 CB GLN A 25 -3.213 8.744 -18.788 1.00 54.22 C ATOM 435 CG GLN A 25 -2.707 9.861 -19.687 1.00 72.21 C ATOM 436 CD GLN A 25 -1.203 9.825 -19.872 1.00 21.13 C ATOM 437 OE1 GLN A 25 -0.465 10.534 -19.187 1.00 23.41 O ATOM 438 NE2 GLN A 25 -0.740 8.997 -20.801 1.00 22.45 N ATOM 0 H GLN A 25 -3.431 7.008 -16.773 1.00 15.44 H new ATOM 0 HA GLN A 25 -2.008 9.568 -17.210 1.00 20.50 H new ATOM 0 HB2 GLN A 25 -2.761 7.803 -19.102 1.00 54.22 H new ATOM 0 HB3 GLN A 25 -4.290 8.640 -18.922 1.00 54.22 H new ATOM 0 HG2 GLN A 25 -3.191 9.786 -20.661 1.00 72.21 H new ATOM 0 HG3 GLN A 25 -2.994 10.823 -19.262 1.00 72.21 H new ATOM 0 HE21 GLN A 25 -1.388 8.428 -21.346 1.00 22.45 H new ATOM 0 HE22 GLN A 25 0.264 8.930 -20.970 1.00 22.45 H new ATOM 447 N PHE A 26 -4.824 9.040 -15.811 1.00 22.53 N ATOM 448 CA PHE A 26 -5.955 9.651 -15.123 1.00 31.22 C ATOM 449 C PHE A 26 -5.484 10.484 -13.934 1.00 64.34 C ATOM 450 O PHE A 26 -6.119 11.470 -13.563 1.00 33.03 O ATOM 451 CB PHE A 26 -6.934 8.574 -14.649 1.00 44.13 C ATOM 452 CG PHE A 26 -8.023 9.103 -13.761 1.00 52.11 C ATOM 453 CD1 PHE A 26 -8.939 10.026 -14.240 1.00 43.23 C ATOM 454 CD2 PHE A 26 -8.132 8.677 -12.447 1.00 74.03 C ATOM 455 CE1 PHE A 26 -9.942 10.515 -13.425 1.00 2.12 C ATOM 456 CE2 PHE A 26 -9.134 9.162 -11.627 1.00 43.11 C ATOM 457 CZ PHE A 26 -10.040 10.082 -12.117 1.00 71.41 C ATOM 0 H PHE A 26 -4.677 8.055 -15.589 1.00 22.53 H new ATOM 0 HA PHE A 26 -6.463 10.310 -15.827 1.00 31.22 H new ATOM 0 HB2 PHE A 26 -7.385 8.096 -15.519 1.00 44.13 H new ATOM 0 HB3 PHE A 26 -6.381 7.803 -14.113 1.00 44.13 H new ATOM 0 HD1 PHE A 26 -8.868 10.367 -15.262 1.00 43.23 H new ATOM 0 HD2 PHE A 26 -7.426 7.958 -12.059 1.00 74.03 H new ATOM 0 HE1 PHE A 26 -10.649 11.235 -13.810 1.00 2.12 H new ATOM 0 HE2 PHE A 26 -9.208 8.822 -10.605 1.00 43.11 H new ATOM 0 HZ PHE A 26 -10.824 10.462 -11.479 1.00 71.41 H new