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= -0.19 X(o=-0.19,f=-0.69) USER MOD Single : A 11 SER OG : rot -84:sc= -2.85! USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.026) USER MOD ----------------------------------------------------------------- ATOM 15 N VAL A 2 2.733 -1.303 -3.248 1.00 31.32 N ATOM 16 CA VAL A 2 2.870 -2.439 -4.152 1.00 14.11 C ATOM 17 C VAL A 2 1.511 -2.892 -4.675 1.00 41.52 C ATOM 18 O VAL A 2 1.426 -3.766 -5.537 1.00 72.43 O ATOM 19 CB VAL A 2 3.563 -3.627 -3.459 1.00 74.43 C ATOM 20 CG1 VAL A 2 3.942 -4.692 -4.478 1.00 10.24 C ATOM 21 CG2 VAL A 2 4.786 -3.155 -2.689 1.00 1.12 C ATOM 0 HA VAL A 2 3.485 -2.106 -4.988 1.00 14.11 H new ATOM 0 HB VAL A 2 2.864 -4.069 -2.749 1.00 74.43 H new ATOM 0 HG11 VAL A 2 4.431 -5.524 -3.970 1.00 10.24 H new ATOM 0 HG12 VAL A 2 3.044 -5.051 -4.981 1.00 10.24 H new ATOM 0 HG13 VAL A 2 4.624 -4.265 -5.214 1.00 10.24 H new ATOM 0 HG21 VAL A 2 5.263 -4.008 -2.206 1.00 1.12 H new ATOM 0 HG22 VAL A 2 5.490 -2.687 -3.376 1.00 1.12 H new ATOM 0 HG23 VAL A 2 4.483 -2.432 -1.932 1.00 1.12 H new ATOM 31 N PHE A 3 0.450 -2.290 -4.148 1.00 51.55 N ATOM 32 CA PHE A 3 -0.906 -2.631 -4.562 1.00 13.20 C ATOM 33 C PHE A 3 -1.264 -1.943 -5.876 1.00 44.51 C ATOM 34 O PHE A 3 -2.090 -2.436 -6.644 1.00 64.20 O ATOM 35 CB PHE A 3 -1.908 -2.233 -3.476 1.00 74.42 C ATOM 36 CG PHE A 3 -2.523 -3.407 -2.769 1.00 73.43 C ATOM 37 CD1 PHE A 3 -3.490 -4.180 -3.393 1.00 2.11 C ATOM 38 CD2 PHE A 3 -2.135 -3.738 -1.481 1.00 71.20 C ATOM 39 CE1 PHE A 3 -4.057 -5.261 -2.745 1.00 75.25 C ATOM 40 CE2 PHE A 3 -2.699 -4.818 -0.829 1.00 22.52 C ATOM 41 CZ PHE A 3 -3.662 -5.580 -1.461 1.00 70.13 C ATOM 0 H PHE A 3 0.503 -1.564 -3.434 1.00 51.55 H new ATOM 0 HA PHE A 3 -0.952 -3.709 -4.713 1.00 13.20 H new ATOM 0 HB2 PHE A 3 -1.406 -1.600 -2.744 1.00 74.42 H new ATOM 0 HB3 PHE A 3 -2.700 -1.634 -3.925 1.00 74.42 H new ATOM 0 HD1 PHE A 3 -3.804 -3.935 -4.397 1.00 2.11 H new ATOM 0 HD2 PHE A 3 -1.383 -3.145 -0.981 1.00 71.20 H new ATOM 0 HE1 PHE A 3 -4.809 -5.856 -3.243 1.00 75.25 H new ATOM 0 HE2 PHE A 3 -2.387 -5.066 0.175 1.00 22.52 H new ATOM 0 HZ PHE A 3 -4.105 -6.423 -0.952 1.00 70.13 H new ATOM 51 N VAL A 4 -0.635 -0.798 -6.128 1.00 35.41 N ATOM 52 CA VAL A 4 -0.886 -0.041 -7.349 1.00 23.43 C ATOM 53 C VAL A 4 0.046 -0.484 -8.471 1.00 23.52 C ATOM 54 O VAL A 4 -0.357 -0.566 -9.631 1.00 0.30 O ATOM 55 CB VAL A 4 -0.710 1.471 -7.117 1.00 41.12 C ATOM 56 CG1 VAL A 4 -0.970 2.242 -8.402 1.00 72.03 C ATOM 57 CG2 VAL A 4 -1.629 1.950 -6.003 1.00 61.43 C ATOM 0 H VAL A 4 0.051 -0.375 -5.503 1.00 35.41 H new ATOM 0 HA VAL A 4 -1.918 -0.239 -7.639 1.00 23.43 H new ATOM 0 HB VAL A 4 0.320 1.657 -6.812 1.00 41.12 H new ATOM 0 HG11 VAL A 4 -0.841 3.309 -8.219 1.00 72.03 H new ATOM 0 HG12 VAL A 4 -0.267 1.918 -9.169 1.00 72.03 H new ATOM 0 HG13 VAL A 4 -1.989 2.053 -8.740 1.00 72.03 H new ATOM 0 HG21 VAL A 4 -1.491 3.021 -5.853 1.00 61.43 H new ATOM 0 HG22 VAL A 4 -2.666 1.752 -6.276 1.00 61.43 H new ATOM 0 HG23 VAL A 4 -1.390 1.420 -5.081 1.00 61.43 H new ATOM 67 N SER A 5 1.295 -0.771 -8.117 1.00 42.41 N ATOM 68 CA SER A 5 2.287 -1.203 -9.095 1.00 52.31 C ATOM 69 C SER A 5 1.917 -2.563 -9.679 1.00 1.12 C ATOM 70 O SER A 5 2.246 -2.870 -10.825 1.00 2.13 O ATOM 71 CB SER A 5 3.673 -1.271 -8.451 1.00 50.13 C ATOM 72 OG SER A 5 4.329 -0.017 -8.519 1.00 10.31 O ATOM 0 H SER A 5 1.644 -0.712 -7.160 1.00 42.41 H new ATOM 0 HA SER A 5 2.306 -0.473 -9.904 1.00 52.31 H new ATOM 0 HB2 SER A 5 3.579 -1.580 -7.410 1.00 50.13 H new ATOM 0 HB3 SER A 5 4.275 -2.028 -8.955 1.00 50.13 H new ATOM 0 HG SER A 5 5.212 -0.086 -8.099 1.00 10.31 H new ATOM 78 N VAL A 6 1.230 -3.375 -8.882 1.00 24.24 N ATOM 79 CA VAL A 6 0.814 -4.703 -9.318 1.00 2.31 C ATOM 80 C VAL A 6 -0.440 -4.629 -10.181 1.00 60.15 C ATOM 81 O VAL A 6 -0.693 -5.510 -11.003 1.00 72.51 O ATOM 82 CB VAL A 6 0.544 -5.629 -8.117 1.00 50.03 C ATOM 83 CG1 VAL A 6 -0.705 -5.186 -7.371 1.00 53.23 C ATOM 84 CG2 VAL A 6 0.416 -7.073 -8.578 1.00 31.25 C ATOM 0 H VAL A 6 0.950 -3.137 -7.931 1.00 24.24 H new ATOM 0 HA VAL A 6 1.634 -5.115 -9.907 1.00 2.31 H new ATOM 0 HB VAL A 6 1.389 -5.563 -7.432 1.00 50.03 H new ATOM 0 HG11 VAL A 6 -0.880 -5.852 -6.526 1.00 53.23 H new ATOM 0 HG12 VAL A 6 -0.570 -4.167 -7.008 1.00 53.23 H new ATOM 0 HG13 VAL A 6 -1.562 -5.221 -8.044 1.00 53.23 H new ATOM 0 HG21 VAL A 6 0.225 -7.714 -7.717 1.00 31.25 H new ATOM 0 HG22 VAL A 6 -0.410 -7.158 -9.284 1.00 31.25 H new ATOM 0 HG23 VAL A 6 1.341 -7.383 -9.064 1.00 31.25 H new ATOM 94 N TYR A 7 -1.222 -3.572 -9.990 1.00 62.44 N ATOM 95 CA TYR A 7 -2.452 -3.384 -10.751 1.00 23.23 C ATOM 96 C TYR A 7 -2.193 -2.565 -12.012 1.00 23.24 C ATOM 97 O TYR A 7 -2.930 -2.664 -12.993 1.00 73.31 O ATOM 98 CB TYR A 7 -3.509 -2.692 -9.888 1.00 25.51 C ATOM 99 CG TYR A 7 -4.923 -3.132 -10.194 1.00 45.55 C ATOM 100 CD1 TYR A 7 -5.429 -4.318 -9.679 1.00 73.31 C ATOM 101 CD2 TYR A 7 -5.751 -2.361 -11.000 1.00 53.40 C ATOM 102 CE1 TYR A 7 -6.720 -4.724 -9.957 1.00 14.00 C ATOM 103 CE2 TYR A 7 -7.044 -2.758 -11.282 1.00 10.31 C ATOM 104 CZ TYR A 7 -7.524 -3.940 -10.758 1.00 61.14 C ATOM 105 OH TYR A 7 -8.811 -4.340 -11.038 1.00 44.20 O ATOM 0 H TYR A 7 -1.026 -2.833 -9.315 1.00 62.44 H new ATOM 0 HA TYR A 7 -2.820 -4.366 -11.047 1.00 23.23 H new ATOM 0 HB2 TYR A 7 -3.295 -2.890 -8.838 1.00 25.51 H new ATOM 0 HB3 TYR A 7 -3.434 -1.614 -10.031 1.00 25.51 H new ATOM 0 HD1 TYR A 7 -4.803 -4.934 -9.050 1.00 73.31 H new ATOM 0 HD2 TYR A 7 -5.378 -1.436 -11.413 1.00 53.40 H new ATOM 0 HE1 TYR A 7 -7.098 -5.650 -9.549 1.00 14.00 H new ATOM 0 HE2 TYR A 7 -7.675 -2.146 -11.909 1.00 10.31 H new ATOM 0 HH TYR A 7 -9.242 -3.675 -11.614 1.00 44.20 H new ATOM 115 N LEU A 8 -1.139 -1.756 -11.978 1.00 34.53 N ATOM 116 CA LEU A 8 -0.780 -0.919 -13.117 1.00 74.53 C ATOM 117 C LEU A 8 0.233 -1.625 -14.013 1.00 54.13 C ATOM 118 O LEU A 8 0.555 -1.145 -15.099 1.00 64.11 O ATOM 119 CB LEU A 8 -0.210 0.415 -12.635 1.00 44.31 C ATOM 120 CG LEU A 8 -0.147 1.534 -13.676 1.00 32.31 C ATOM 121 CD1 LEU A 8 -1.000 2.716 -13.241 1.00 61.43 C ATOM 122 CD2 LEU A 8 1.293 1.969 -13.906 1.00 31.43 C ATOM 0 H LEU A 8 -0.519 -1.662 -11.174 1.00 34.53 H new ATOM 0 HA LEU A 8 -1.683 -0.732 -13.698 1.00 74.53 H new ATOM 0 HB2 LEU A 8 -0.811 0.762 -11.794 1.00 44.31 H new ATOM 0 HB3 LEU A 8 0.797 0.241 -12.256 1.00 44.31 H new ATOM 0 HG LEU A 8 -0.544 1.152 -14.616 1.00 32.31 H new ATOM 0 HD11 LEU A 8 -0.943 3.502 -13.994 1.00 61.43 H new ATOM 0 HD12 LEU A 8 -2.036 2.395 -13.129 1.00 61.43 H new ATOM 0 HD13 LEU A 8 -0.633 3.098 -12.288 1.00 61.43 H new ATOM 0 HD21 LEU A 8 1.318 2.766 -14.650 1.00 31.43 H new ATOM 0 HD22 LEU A 8 1.717 2.333 -12.970 1.00 31.43 H new ATOM 0 HD23 LEU A 8 1.877 1.121 -14.263 1.00 31.43 H new ATOM 134 N ASN A 9 0.729 -2.768 -13.551 1.00 11.10 N ATOM 135 CA ASN A 9 1.704 -3.541 -14.311 1.00 42.35 C ATOM 136 C ASN A 9 1.022 -4.662 -15.089 1.00 65.41 C ATOM 137 O ASN A 9 1.299 -4.869 -16.271 1.00 32.21 O ATOM 138 CB ASN A 9 2.764 -4.125 -13.376 1.00 5.02 C ATOM 139 CG ASN A 9 3.535 -5.264 -14.015 1.00 33.43 C ATOM 140 OD1 ASN A 9 3.068 -6.403 -14.047 1.00 54.11 O ATOM 141 ND2 ASN A 9 4.722 -4.962 -14.527 1.00 1.24 N ATOM 0 H ASN A 9 0.472 -3.179 -12.654 1.00 11.10 H new ATOM 0 HA ASN A 9 2.187 -2.871 -15.022 1.00 42.35 H new ATOM 0 HB2 ASN A 9 3.459 -3.338 -13.083 1.00 5.02 H new ATOM 0 HB3 ASN A 9 2.284 -4.481 -12.465 1.00 5.02 H new ATOM 0 HD21 ASN A 9 5.286 -5.688 -14.969 1.00 1.24 H new ATOM 0 HD22 ASN A 9 5.070 -4.004 -14.478 1.00 1.24 H new ATOM 148 N ARG A 10 0.130 -5.383 -14.418 1.00 22.04 N ATOM 149 CA ARG A 10 -0.591 -6.484 -15.045 1.00 42.01 C ATOM 150 C ARG A 10 -1.620 -5.961 -16.043 1.00 20.20 C ATOM 151 O ARG A 10 -2.074 -6.693 -16.923 1.00 5.21 O ATOM 152 CB ARG A 10 -1.284 -7.339 -13.983 1.00 25.24 C ATOM 153 CG ARG A 10 -0.423 -8.480 -13.463 1.00 15.41 C ATOM 154 CD ARG A 10 -1.252 -9.497 -12.695 1.00 34.31 C ATOM 155 NE ARG A 10 -2.170 -10.225 -13.567 1.00 33.43 N ATOM 156 CZ ARG A 10 -2.887 -11.271 -13.170 1.00 65.40 C ATOM 157 NH1 ARG A 10 -2.792 -11.709 -11.922 1.00 62.11 N ATOM 158 NH2 ARG A 10 -3.700 -11.882 -14.022 1.00 52.43 N ATOM 0 H ARG A 10 -0.111 -5.224 -13.440 1.00 22.04 H new ATOM 0 HA ARG A 10 0.131 -7.099 -15.582 1.00 42.01 H new ATOM 0 HB2 ARG A 10 -1.572 -6.702 -13.147 1.00 25.24 H new ATOM 0 HB3 ARG A 10 -2.203 -7.750 -14.402 1.00 25.24 H new ATOM 0 HG2 ARG A 10 0.075 -8.971 -14.299 1.00 15.41 H new ATOM 0 HG3 ARG A 10 0.358 -8.082 -12.815 1.00 15.41 H new ATOM 0 HD2 ARG A 10 -0.588 -10.204 -12.197 1.00 34.31 H new ATOM 0 HD3 ARG A 10 -1.819 -8.988 -11.916 1.00 34.31 H new ATOM 0 HE ARG A 10 -2.266 -9.914 -14.534 1.00 33.43 H new ATOM 0 HH11 ARG A 10 -2.167 -11.243 -11.264 1.00 62.11 H new ATOM 0 HH12 ARG A 10 -3.344 -12.512 -11.620 1.00 62.11 H new ATOM 0 HH21 ARG A 10 -3.775 -11.549 -14.983 1.00 52.43 H new ATOM 0 HH22 ARG A 10 -4.250 -12.685 -13.716 1.00 52.43 H new ATOM 172 N SER A 11 -1.984 -4.691 -15.899 1.00 33.01 N ATOM 173 CA SER A 11 -2.963 -4.071 -16.785 1.00 31.44 C ATOM 174 C SER A 11 -2.380 -3.864 -18.179 1.00 64.50 C ATOM 175 O SER A 11 -3.108 -3.839 -19.171 1.00 12.01 O ATOM 176 CB SER A 11 -3.427 -2.732 -16.209 1.00 45.44 C ATOM 177 OG SER A 11 -2.391 -2.109 -15.469 1.00 40.33 O ATOM 0 H SER A 11 -1.616 -4.071 -15.177 1.00 33.01 H new ATOM 0 HA SER A 11 -3.820 -4.740 -16.865 1.00 31.44 H new ATOM 0 HB2 SER A 11 -3.746 -2.075 -17.018 1.00 45.44 H new ATOM 0 HB3 SER A 11 -4.293 -2.889 -15.566 1.00 45.44 H new ATOM 0 HG SER A 11 -2.383 -2.463 -14.555 1.00 40.33 H new ATOM 183 N TRP A 12 -1.061 -3.717 -18.246 1.00 35.24 N ATOM 184 CA TRP A 12 -0.379 -3.512 -19.518 1.00 61.42 C ATOM 185 C TRP A 12 -0.796 -4.568 -20.536 1.00 21.42 C ATOM 186 O TRP A 12 -1.093 -4.251 -21.688 1.00 74.13 O ATOM 187 CB TRP A 12 1.137 -3.549 -19.319 1.00 2.01 C ATOM 188 CG TRP A 12 1.816 -2.263 -19.684 1.00 74.44 C ATOM 189 CD1 TRP A 12 2.685 -2.060 -20.718 1.00 31.51 C ATOM 190 CD2 TRP A 12 1.682 -1.004 -19.017 1.00 12.02 C ATOM 191 NE1 TRP A 12 3.100 -0.751 -20.733 1.00 54.41 N ATOM 192 CE2 TRP A 12 2.498 -0.081 -19.700 1.00 71.43 C ATOM 193 CE3 TRP A 12 0.951 -0.565 -17.910 1.00 35.12 C ATOM 194 CZ2 TRP A 12 2.602 1.251 -19.311 1.00 2.14 C ATOM 195 CZ3 TRP A 12 1.055 0.758 -17.524 1.00 64.31 C ATOM 196 CH2 TRP A 12 1.875 1.653 -18.223 1.00 44.42 C ATOM 0 H TRP A 12 -0.443 -3.736 -17.434 1.00 35.24 H new ATOM 0 HA TRP A 12 -0.665 -2.532 -19.901 1.00 61.42 H new ATOM 0 HB2 TRP A 12 1.354 -3.783 -18.277 1.00 2.01 H new ATOM 0 HB3 TRP A 12 1.556 -4.356 -19.920 1.00 2.01 H new ATOM 0 HD1 TRP A 12 3.000 -2.818 -21.421 1.00 31.51 H new ATOM 0 HE1 TRP A 12 3.751 -0.343 -21.404 1.00 54.41 H new ATOM 0 HE3 TRP A 12 0.316 -1.248 -17.365 1.00 35.12 H new ATOM 0 HZ2 TRP A 12 3.234 1.943 -19.848 1.00 2.14 H new ATOM 0 HZ3 TRP A 12 0.495 1.108 -16.669 1.00 64.31 H new ATOM 0 HH2 TRP A 12 1.935 2.681 -17.897 1.00 44.42 H new ATOM 207 N LEU A 13 -0.816 -5.824 -20.104 1.00 20.50 N ATOM 208 CA LEU A 13 -1.197 -6.928 -20.978 1.00 74.24 C ATOM 209 C LEU A 13 -2.547 -7.508 -20.566 1.00 42.15 C ATOM 210 O LEU A 13 -3.106 -8.358 -21.258 1.00 24.43 O ATOM 211 CB LEU A 13 -0.129 -8.022 -20.947 1.00 64.14 C ATOM 212 CG LEU A 13 0.289 -8.513 -19.561 1.00 22.12 C ATOM 213 CD1 LEU A 13 0.442 -10.026 -19.554 1.00 62.21 C ATOM 214 CD2 LEU A 13 1.584 -7.842 -19.125 1.00 72.43 C ATOM 0 H LEU A 13 -0.573 -6.103 -19.154 1.00 20.50 H new ATOM 0 HA LEU A 13 -1.283 -6.541 -21.994 1.00 74.24 H new ATOM 0 HB2 LEU A 13 -0.495 -8.876 -21.518 1.00 64.14 H new ATOM 0 HB3 LEU A 13 0.757 -7.651 -21.462 1.00 64.14 H new ATOM 0 HG LEU A 13 -0.493 -8.244 -18.851 1.00 22.12 H new ATOM 0 HD11 LEU A 13 0.740 -10.357 -18.559 1.00 62.21 H new ATOM 0 HD12 LEU A 13 -0.508 -10.489 -19.821 1.00 62.21 H new ATOM 0 HD13 LEU A 13 1.204 -10.318 -20.277 1.00 62.21 H new ATOM 0 HD21 LEU A 13 1.866 -8.204 -18.136 1.00 72.43 H new ATOM 0 HD22 LEU A 13 2.374 -8.079 -19.837 1.00 72.43 H new ATOM 0 HD23 LEU A 13 1.440 -6.762 -19.089 1.00 72.43 H new ATOM 226 N GLY A 14 -3.066 -7.039 -19.436 1.00 33.43 N ATOM 227 CA GLY A 14 -4.347 -7.521 -18.952 1.00 51.03 C ATOM 228 C GLY A 14 -5.517 -6.868 -19.661 1.00 11.52 C ATOM 229 O GLY A 14 -6.626 -7.404 -19.669 1.00 0.35 O ATOM 0 H GLY A 14 -2.623 -6.334 -18.847 1.00 33.43 H new ATOM 0 HA2 GLY A 14 -4.400 -8.601 -19.088 1.00 51.03 H new ATOM 0 HA3 GLY A 14 -4.423 -7.331 -17.881 1.00 51.03 H new ATOM 233 N LEU A 15 -5.272 -5.706 -20.256 1.00 42.24 N ATOM 234 CA LEU A 15 -6.315 -4.977 -20.970 1.00 44.40 C ATOM 235 C LEU A 15 -5.750 -4.295 -22.212 1.00 43.11 C ATOM 236 O LEU A 15 -6.231 -3.240 -22.626 1.00 62.13 O ATOM 237 CB LEU A 15 -6.957 -3.936 -20.051 1.00 30.31 C ATOM 238 CG LEU A 15 -8.415 -4.189 -19.667 1.00 33.33 C ATOM 239 CD1 LEU A 15 -9.272 -4.365 -20.911 1.00 13.33 C ATOM 240 CD2 LEU A 15 -8.525 -5.410 -18.765 1.00 30.03 C ATOM 0 H LEU A 15 -4.361 -5.248 -20.258 1.00 42.24 H new ATOM 0 HA LEU A 15 -7.074 -5.693 -21.285 1.00 44.40 H new ATOM 0 HB2 LEU A 15 -6.367 -3.874 -19.137 1.00 30.31 H new ATOM 0 HB3 LEU A 15 -6.894 -2.963 -20.538 1.00 30.31 H new ATOM 0 HG LEU A 15 -8.781 -3.322 -19.118 1.00 33.33 H new ATOM 0 HD11 LEU A 15 -10.306 -4.544 -20.618 1.00 13.33 H new ATOM 0 HD12 LEU A 15 -9.219 -3.463 -21.520 1.00 13.33 H new ATOM 0 HD13 LEU A 15 -8.906 -5.214 -21.488 1.00 13.33 H new ATOM 0 HD21 LEU A 15 -9.570 -5.575 -18.502 1.00 30.03 H new ATOM 0 HD22 LEU A 15 -8.140 -6.285 -19.289 1.00 30.03 H new ATOM 0 HD23 LEU A 15 -7.944 -5.246 -17.858 1.00 30.03 H new ATOM 252 N ARG A 16 -4.728 -4.906 -22.803 1.00 2.42 N ATOM 253 CA ARG A 16 -4.098 -4.358 -23.998 1.00 71.04 C ATOM 254 C ARG A 16 -3.733 -2.890 -23.797 1.00 20.22 C ATOM 255 O ARG A 16 -3.910 -2.067 -24.695 1.00 1.33 O ATOM 256 CB ARG A 16 -5.030 -4.502 -25.203 1.00 31.01 C ATOM 257 CG ARG A 16 -4.344 -4.258 -26.537 1.00 5.52 C ATOM 258 CD ARG A 16 -4.464 -5.464 -27.455 1.00 14.22 C ATOM 259 NE ARG A 16 -3.645 -5.322 -28.655 1.00 65.41 N ATOM 260 CZ ARG A 16 -3.477 -6.291 -29.549 1.00 10.40 C ATOM 261 NH1 ARG A 16 -4.070 -7.464 -29.379 1.00 21.32 N ATOM 262 NH2 ARG A 16 -2.716 -6.086 -30.616 1.00 45.31 N ATOM 0 H ARG A 16 -4.319 -5.780 -22.474 1.00 2.42 H new ATOM 0 HA ARG A 16 -3.183 -4.919 -24.185 1.00 71.04 H new ATOM 0 HB2 ARG A 16 -5.458 -5.504 -25.202 1.00 31.01 H new ATOM 0 HB3 ARG A 16 -5.858 -3.801 -25.097 1.00 31.01 H new ATOM 0 HG2 ARG A 16 -4.786 -3.386 -27.020 1.00 5.52 H new ATOM 0 HG3 ARG A 16 -3.291 -4.030 -26.370 1.00 5.52 H new ATOM 0 HD2 ARG A 16 -4.163 -6.362 -26.915 1.00 14.22 H new ATOM 0 HD3 ARG A 16 -5.507 -5.599 -27.742 1.00 14.22 H new ATOM 0 HE ARG A 16 -3.176 -4.431 -28.816 1.00 65.41 H new ATOM 0 HH11 ARG A 16 -4.657 -7.625 -28.561 1.00 21.32 H new ATOM 0 HH12 ARG A 16 -3.939 -8.206 -30.067 1.00 21.32 H new ATOM 0 HH21 ARG A 16 -2.259 -5.184 -30.751 1.00 45.31 H new ATOM 0 HH22 ARG A 16 -2.588 -6.830 -31.302 1.00 45.31 H new ATOM 276 N PHE A 17 -3.223 -2.570 -22.612 1.00 51.01 N ATOM 277 CA PHE A 17 -2.834 -1.201 -22.292 1.00 34.52 C ATOM 278 C PHE A 17 -4.059 -0.296 -22.200 1.00 41.54 C ATOM 279 O PHE A 17 -4.047 0.835 -22.688 1.00 44.44 O ATOM 280 CB PHE A 17 -1.866 -0.664 -23.347 1.00 3.30 C ATOM 281 CG PHE A 17 -0.900 -1.696 -23.856 1.00 11.43 C ATOM 282 CD1 PHE A 17 0.155 -2.125 -23.067 1.00 12.14 C ATOM 283 CD2 PHE A 17 -1.048 -2.237 -25.123 1.00 3.34 C ATOM 284 CE1 PHE A 17 1.045 -3.074 -23.533 1.00 1.32 C ATOM 285 CE2 PHE A 17 -0.161 -3.186 -25.594 1.00 63.20 C ATOM 286 CZ PHE A 17 0.886 -3.606 -24.797 1.00 45.15 C ATOM 0 H PHE A 17 -3.070 -3.239 -21.858 1.00 51.01 H new ATOM 0 HA PHE A 17 -2.336 -1.208 -21.323 1.00 34.52 H new ATOM 0 HB2 PHE A 17 -2.439 -0.269 -24.186 1.00 3.30 H new ATOM 0 HB3 PHE A 17 -1.305 0.169 -22.923 1.00 3.30 H new ATOM 0 HD1 PHE A 17 0.283 -1.713 -22.077 1.00 12.14 H new ATOM 0 HD2 PHE A 17 -1.866 -1.913 -25.750 1.00 3.34 H new ATOM 0 HE1 PHE A 17 1.864 -3.399 -22.909 1.00 1.32 H new ATOM 0 HE2 PHE A 17 -0.286 -3.599 -26.584 1.00 63.20 H new ATOM 0 HZ PHE A 17 1.579 -4.349 -25.162 1.00 45.15 H new ATOM 296 N LEU A 18 -5.115 -0.800 -21.573 1.00 32.43 N ATOM 297 CA LEU A 18 -6.349 -0.038 -21.417 1.00 32.11 C ATOM 298 C LEU A 18 -6.706 0.124 -19.943 1.00 15.31 C ATOM 299 O LEU A 18 -7.266 1.144 -19.538 1.00 72.54 O ATOM 300 CB LEU A 18 -7.495 -0.728 -22.158 1.00 74.52 C ATOM 301 CG LEU A 18 -8.678 0.161 -22.542 1.00 75.11 C ATOM 302 CD1 LEU A 18 -8.721 0.372 -24.048 1.00 34.44 C ATOM 303 CD2 LEU A 18 -9.984 -0.446 -22.049 1.00 60.13 C ATOM 0 H LEU A 18 -5.142 -1.734 -21.164 1.00 32.43 H new ATOM 0 HA LEU A 18 -6.192 0.952 -21.845 1.00 32.11 H new ATOM 0 HB2 LEU A 18 -7.095 -1.178 -23.066 1.00 74.52 H new ATOM 0 HB3 LEU A 18 -7.865 -1.542 -21.535 1.00 74.52 H new ATOM 0 HG LEU A 18 -8.548 1.132 -22.063 1.00 75.11 H new ATOM 0 HD11 LEU A 18 -9.570 1.007 -24.302 1.00 34.44 H new ATOM 0 HD12 LEU A 18 -7.798 0.851 -24.375 1.00 34.44 H new ATOM 0 HD13 LEU A 18 -8.826 -0.591 -24.547 1.00 34.44 H new ATOM 0 HD21 LEU A 18 -10.815 0.200 -22.331 1.00 60.13 H new ATOM 0 HD22 LEU A 18 -10.120 -1.430 -22.498 1.00 60.13 H new ATOM 0 HD23 LEU A 18 -9.953 -0.544 -20.964 1.00 60.13 H new ATOM 315 N ARG A 19 -6.377 -0.886 -19.145 1.00 34.12 N ATOM 316 CA ARG A 19 -6.663 -0.855 -17.715 1.00 43.24 C ATOM 317 C ARG A 19 -5.613 -0.036 -16.969 1.00 54.34 C ATOM 318 O ARG A 19 -5.831 0.382 -15.832 1.00 63.43 O ATOM 319 CB ARG A 19 -6.711 -2.276 -17.152 1.00 63.31 C ATOM 320 CG ARG A 19 -6.984 -2.330 -15.658 1.00 31.31 C ATOM 321 CD ARG A 19 -7.509 -3.694 -15.237 1.00 15.23 C ATOM 322 NE ARG A 19 -6.431 -4.658 -15.037 1.00 20.02 N ATOM 323 CZ ARG A 19 -6.628 -5.908 -14.633 1.00 73.13 C ATOM 324 NH1 ARG A 19 -7.857 -6.343 -14.388 1.00 64.23 N ATOM 325 NH2 ARG A 19 -5.596 -6.726 -14.474 1.00 64.14 N ATOM 0 H ARG A 19 -5.912 -1.736 -19.464 1.00 34.12 H new ATOM 0 HA ARG A 19 -7.635 -0.383 -17.574 1.00 43.24 H new ATOM 0 HB2 ARG A 19 -7.484 -2.839 -17.675 1.00 63.31 H new ATOM 0 HB3 ARG A 19 -5.762 -2.771 -17.358 1.00 63.31 H new ATOM 0 HG2 ARG A 19 -6.068 -2.107 -15.111 1.00 31.31 H new ATOM 0 HG3 ARG A 19 -7.710 -1.561 -15.391 1.00 31.31 H new ATOM 0 HD2 ARG A 19 -8.081 -3.593 -14.314 1.00 15.23 H new ATOM 0 HD3 ARG A 19 -8.194 -4.069 -15.997 1.00 15.23 H new ATOM 0 HE ARG A 19 -5.474 -4.355 -15.217 1.00 20.02 H new ATOM 0 HH11 ARG A 19 -8.653 -5.717 -14.510 1.00 64.23 H new ATOM 0 HH12 ARG A 19 -8.006 -7.303 -14.078 1.00 64.23 H new ATOM 0 HH21 ARG A 19 -4.650 -6.395 -14.662 1.00 64.14 H new ATOM 0 HH22 ARG A 19 -5.749 -7.686 -14.164 1.00 64.14 H new ATOM 339 N ALA A 20 -4.475 0.190 -17.618 1.00 34.33 N ATOM 340 CA ALA A 20 -3.393 0.960 -17.017 1.00 34.43 C ATOM 341 C ALA A 20 -3.308 2.354 -17.627 1.00 5.52 C ATOM 342 O ALA A 20 -3.075 3.338 -16.923 1.00 2.03 O ATOM 343 CB ALA A 20 -2.070 0.227 -17.181 1.00 40.10 C ATOM 0 H ALA A 20 -4.279 -0.149 -18.560 1.00 34.33 H new ATOM 0 HA ALA A 20 -3.605 1.070 -15.953 1.00 34.43 H new ATOM 0 HB1 ALA A 20 -1.271 0.813 -16.728 1.00 40.10 H new ATOM 0 HB2 ALA A 20 -2.130 -0.745 -16.692 1.00 40.10 H new ATOM 0 HB3 ALA A 20 -1.861 0.087 -18.242 1.00 40.10 H new ATOM 349 N LEU A 21 -3.496 2.434 -18.939 1.00 61.54 N ATOM 350 CA LEU A 21 -3.439 3.709 -19.645 1.00 51.11 C ATOM 351 C LEU A 21 -4.529 4.654 -19.150 1.00 52.21 C ATOM 352 O LEU A 21 -4.469 5.862 -19.380 1.00 44.21 O ATOM 353 CB LEU A 21 -3.585 3.488 -21.152 1.00 33.14 C ATOM 354 CG LEU A 21 -2.954 4.552 -22.051 1.00 34.24 C ATOM 355 CD1 LEU A 21 -2.238 3.902 -23.224 1.00 40.33 C ATOM 356 CD2 LEU A 21 -4.012 5.529 -22.543 1.00 43.03 C ATOM 0 H LEU A 21 -3.689 1.630 -19.536 1.00 61.54 H new ATOM 0 HA LEU A 21 -2.469 4.165 -19.444 1.00 51.11 H new ATOM 0 HB2 LEU A 21 -3.145 2.523 -21.402 1.00 33.14 H new ATOM 0 HB3 LEU A 21 -4.647 3.425 -21.388 1.00 33.14 H new ATOM 0 HG LEU A 21 -2.220 5.107 -21.467 1.00 34.24 H new ATOM 0 HD11 LEU A 21 -1.795 4.674 -23.853 1.00 40.33 H new ATOM 0 HD12 LEU A 21 -1.454 3.243 -22.852 1.00 40.33 H new ATOM 0 HD13 LEU A 21 -2.951 3.322 -23.810 1.00 40.33 H new ATOM 0 HD21 LEU A 21 -3.546 6.279 -23.181 1.00 43.03 H new ATOM 0 HD22 LEU A 21 -4.769 4.989 -23.111 1.00 43.03 H new ATOM 0 HD23 LEU A 21 -4.480 6.019 -21.689 1.00 43.03 H new ATOM 368 N ARG A 22 -5.524 4.096 -18.468 1.00 1.31 N ATOM 369 CA ARG A 22 -6.627 4.890 -17.939 1.00 70.43 C ATOM 370 C ARG A 22 -6.410 5.206 -16.462 1.00 53.24 C ATOM 371 O ARG A 22 -7.165 5.973 -15.863 1.00 55.14 O ATOM 372 CB ARG A 22 -7.952 4.147 -18.124 1.00 24.34 C ATOM 373 CG ARG A 22 -8.823 4.721 -19.229 1.00 32.34 C ATOM 374 CD ARG A 22 -8.498 4.096 -20.576 1.00 63.32 C ATOM 375 NE ARG A 22 -7.776 5.019 -21.448 1.00 12.02 N ATOM 376 CZ ARG A 22 -7.667 4.856 -22.761 1.00 64.45 C ATOM 377 NH1 ARG A 22 -8.229 3.810 -23.352 1.00 51.31 N ATOM 378 NH2 ARG A 22 -6.994 5.739 -23.487 1.00 44.33 N ATOM 0 H ARG A 22 -5.589 3.098 -18.269 1.00 1.31 H new ATOM 0 HA ARG A 22 -6.664 5.829 -18.492 1.00 70.43 H new ATOM 0 HB2 ARG A 22 -7.744 3.100 -18.344 1.00 24.34 H new ATOM 0 HB3 ARG A 22 -8.507 4.172 -17.186 1.00 24.34 H new ATOM 0 HG2 ARG A 22 -9.873 4.551 -18.992 1.00 32.34 H new ATOM 0 HG3 ARG A 22 -8.680 5.800 -19.283 1.00 32.34 H new ATOM 0 HD2 ARG A 22 -7.899 3.198 -20.424 1.00 63.32 H new ATOM 0 HD3 ARG A 22 -9.422 3.785 -21.063 1.00 63.32 H new ATOM 0 HE ARG A 22 -7.331 5.834 -21.025 1.00 12.02 H new ATOM 0 HH11 ARG A 22 -8.747 3.128 -22.797 1.00 51.31 H new ATOM 0 HH12 ARG A 22 -8.144 3.687 -24.361 1.00 51.31 H new ATOM 0 HH21 ARG A 22 -6.559 6.544 -23.036 1.00 44.33 H new ATOM 0 HH22 ARG A 22 -6.911 5.613 -24.496 1.00 44.33 H new ATOM 392 N LEU A 23 -5.375 4.611 -15.881 1.00 21.30 N ATOM 393 CA LEU A 23 -5.058 4.829 -14.474 1.00 34.53 C ATOM 394 C LEU A 23 -3.761 5.617 -14.323 1.00 14.11 C ATOM 395 O LEU A 23 -3.498 6.202 -13.272 1.00 0.11 O ATOM 396 CB LEU A 23 -4.942 3.489 -13.744 1.00 12.34 C ATOM 397 CG LEU A 23 -5.287 3.505 -12.254 1.00 73.30 C ATOM 398 CD1 LEU A 23 -6.795 3.504 -12.055 1.00 51.45 C ATOM 399 CD2 LEU A 23 -4.654 2.315 -11.548 1.00 32.15 C ATOM 0 H LEU A 23 -4.741 3.974 -16.362 1.00 21.30 H new ATOM 0 HA LEU A 23 -5.867 5.409 -14.030 1.00 34.53 H new ATOM 0 HB2 LEU A 23 -5.594 2.770 -14.240 1.00 12.34 H new ATOM 0 HB3 LEU A 23 -3.921 3.124 -13.856 1.00 12.34 H new ATOM 0 HG LEU A 23 -4.884 4.419 -11.817 1.00 73.30 H new ATOM 0 HD11 LEU A 23 -7.021 3.515 -10.989 1.00 51.45 H new ATOM 0 HD12 LEU A 23 -7.225 4.388 -12.527 1.00 51.45 H new ATOM 0 HD13 LEU A 23 -7.221 2.608 -12.507 1.00 51.45 H new ATOM 0 HD21 LEU A 23 -4.910 2.342 -10.489 1.00 32.15 H new ATOM 0 HD22 LEU A 23 -5.027 1.390 -11.988 1.00 32.15 H new ATOM 0 HD23 LEU A 23 -3.571 2.359 -11.661 1.00 32.15 H new ATOM 411 N ILE A 24 -2.957 5.630 -15.380 1.00 64.20 N ATOM 412 CA ILE A 24 -1.689 6.349 -15.366 1.00 11.41 C ATOM 413 C ILE A 24 -1.813 7.696 -16.071 1.00 74.31 C ATOM 414 O ILE A 24 -0.949 8.561 -15.934 1.00 64.55 O ATOM 415 CB ILE A 24 -0.570 5.532 -16.038 1.00 11.01 C ATOM 416 CG1 ILE A 24 0.800 6.111 -15.679 1.00 40.15 C ATOM 417 CG2 ILE A 24 -0.764 5.510 -17.547 1.00 25.22 C ATOM 418 CD1 ILE A 24 1.584 5.254 -14.710 1.00 55.01 C ATOM 0 H ILE A 24 -3.161 5.151 -16.257 1.00 64.20 H new ATOM 0 HA ILE A 24 -1.430 6.511 -14.320 1.00 11.41 H new ATOM 0 HB ILE A 24 -0.617 4.507 -15.670 1.00 11.01 H new ATOM 0 HG12 ILE A 24 1.382 6.238 -16.592 1.00 40.15 H new ATOM 0 HG13 ILE A 24 0.664 7.102 -15.247 1.00 40.15 H new ATOM 0 HG21 ILE A 24 0.035 4.929 -18.008 1.00 25.22 H new ATOM 0 HG22 ILE A 24 -1.726 5.056 -17.784 1.00 25.22 H new ATOM 0 HG23 ILE A 24 -0.739 6.529 -17.932 1.00 25.22 H new ATOM 0 HD11 ILE A 24 2.544 5.726 -14.501 1.00 55.01 H new ATOM 0 HD12 ILE A 24 1.022 5.147 -13.782 1.00 55.01 H new ATOM 0 HD13 ILE A 24 1.751 4.270 -15.148 1.00 55.01 H new ATOM 430 N GLN A 25 -2.896 7.866 -16.824 1.00 23.34 N ATOM 431 CA GLN A 25 -3.134 9.108 -17.549 1.00 64.23 C ATOM 432 C GLN A 25 -4.286 9.890 -16.927 1.00 63.20 C ATOM 433 O GLN A 25 -4.484 11.067 -17.227 1.00 3.41 O ATOM 434 CB GLN A 25 -3.436 8.814 -19.020 1.00 14.13 C ATOM 435 CG GLN A 25 -2.294 8.127 -19.751 1.00 11.24 C ATOM 436 CD GLN A 25 -1.737 8.967 -20.883 1.00 1.11 C ATOM 437 OE1 GLN A 25 -2.455 9.327 -21.816 1.00 14.42 O ATOM 438 NE2 GLN A 25 -0.450 9.284 -20.807 1.00 43.22 N ATOM 0 H GLN A 25 -3.621 7.160 -16.947 1.00 23.34 H new ATOM 0 HA GLN A 25 -2.231 9.716 -17.485 1.00 64.23 H new ATOM 0 HB2 GLN A 25 -4.325 8.186 -19.081 1.00 14.13 H new ATOM 0 HB3 GLN A 25 -3.671 9.749 -19.528 1.00 14.13 H new ATOM 0 HG2 GLN A 25 -1.496 7.904 -19.043 1.00 11.24 H new ATOM 0 HG3 GLN A 25 -2.643 7.174 -20.148 1.00 11.24 H new ATOM 0 HE21 GLN A 25 0.108 8.964 -20.015 1.00 43.22 H new ATOM 0 HE22 GLN A 25 -0.019 9.847 -21.540 1.00 43.22 H new ATOM 447 N PHE A 26 -5.043 9.227 -16.059 1.00 54.33 N ATOM 448 CA PHE A 26 -6.177 9.860 -15.395 1.00 52.05 C ATOM 449 C PHE A 26 -5.708 10.957 -14.444 1.00 64.22 C ATOM 450 O PHE A 26 -6.357 11.993 -14.305 1.00 54.14 O ATOM 451 CB PHE A 26 -6.992 8.818 -14.627 1.00 73.43 C ATOM 452 CG PHE A 26 -8.029 9.417 -13.721 1.00 31.34 C ATOM 453 CD1 PHE A 26 -8.966 10.311 -14.213 1.00 70.31 C ATOM 454 CD2 PHE A 26 -8.066 9.086 -12.376 1.00 14.05 C ATOM 455 CE1 PHE A 26 -9.922 10.864 -13.381 1.00 62.55 C ATOM 456 CE2 PHE A 26 -9.020 9.635 -11.539 1.00 40.33 C ATOM 457 CZ PHE A 26 -9.948 10.526 -12.043 1.00 1.04 C ATOM 0 H PHE A 26 -4.892 8.252 -15.799 1.00 54.33 H new ATOM 0 HA PHE A 26 -6.807 10.312 -16.160 1.00 52.05 H new ATOM 0 HB2 PHE A 26 -7.483 8.155 -15.340 1.00 73.43 H new ATOM 0 HB3 PHE A 26 -6.315 8.203 -14.034 1.00 73.43 H new ATOM 0 HD1 PHE A 26 -8.950 10.579 -15.259 1.00 70.31 H new ATOM 0 HD2 PHE A 26 -7.342 8.391 -11.977 1.00 14.05 H new ATOM 0 HE1 PHE A 26 -10.647 11.559 -13.777 1.00 62.55 H new ATOM 0 HE2 PHE A 26 -9.040 9.368 -10.493 1.00 40.33 H new ATOM 0 HZ PHE A 26 -10.693 10.957 -11.391 1.00 1.04 H new