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=-0.033) USER MOD Single : A 11 SER OG : rot -84:sc= -4.04! USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 15 N VAL A 2 2.528 -0.800 -3.624 1.00 73.34 N ATOM 16 CA VAL A 2 2.632 -1.935 -4.534 1.00 51.23 C ATOM 17 C VAL A 2 1.263 -2.337 -5.071 1.00 14.43 C ATOM 18 O VAL A 2 1.157 -2.978 -6.116 1.00 62.22 O ATOM 19 CB VAL A 2 3.277 -3.151 -3.844 1.00 4.24 C ATOM 20 CG1 VAL A 2 4.786 -2.976 -3.755 1.00 32.21 C ATOM 21 CG2 VAL A 2 2.675 -3.361 -2.463 1.00 13.33 C ATOM 0 HA VAL A 2 3.265 -1.618 -5.363 1.00 51.23 H new ATOM 0 HB VAL A 2 3.072 -4.038 -4.444 1.00 4.24 H new ATOM 0 HG11 VAL A 2 5.225 -3.845 -3.265 1.00 32.21 H new ATOM 0 HG12 VAL A 2 5.201 -2.878 -4.758 1.00 32.21 H new ATOM 0 HG13 VAL A 2 5.015 -2.080 -3.178 1.00 32.21 H new ATOM 0 HG21 VAL A 2 3.142 -4.225 -1.990 1.00 13.33 H new ATOM 0 HG22 VAL A 2 2.848 -2.475 -1.852 1.00 13.33 H new ATOM 0 HG23 VAL A 2 1.603 -3.534 -2.556 1.00 13.33 H new ATOM 31 N PHE A 3 0.215 -1.954 -4.348 1.00 73.43 N ATOM 32 CA PHE A 3 -1.150 -2.275 -4.751 1.00 64.02 C ATOM 33 C PHE A 3 -1.438 -1.755 -6.156 1.00 71.14 C ATOM 34 O PHE A 3 -2.163 -2.385 -6.927 1.00 10.21 O ATOM 35 CB PHE A 3 -2.150 -1.679 -3.759 1.00 54.21 C ATOM 36 CG PHE A 3 -3.006 -2.709 -3.079 1.00 1.24 C ATOM 37 CD1 PHE A 3 -4.215 -3.100 -3.632 1.00 5.10 C ATOM 38 CD2 PHE A 3 -2.601 -3.286 -1.886 1.00 34.31 C ATOM 39 CE1 PHE A 3 -5.004 -4.047 -3.007 1.00 41.23 C ATOM 40 CE2 PHE A 3 -3.386 -4.234 -1.257 1.00 35.22 C ATOM 41 CZ PHE A 3 -4.589 -4.616 -1.819 1.00 1.40 C ATOM 0 H PHE A 3 0.285 -1.421 -3.481 1.00 73.43 H new ATOM 0 HA PHE A 3 -1.256 -3.360 -4.755 1.00 64.02 H new ATOM 0 HB2 PHE A 3 -1.606 -1.113 -3.002 1.00 54.21 H new ATOM 0 HB3 PHE A 3 -2.793 -0.973 -4.284 1.00 54.21 H new ATOM 0 HD1 PHE A 3 -4.544 -2.660 -4.562 1.00 5.10 H new ATOM 0 HD2 PHE A 3 -1.661 -2.992 -1.443 1.00 34.31 H new ATOM 0 HE1 PHE A 3 -5.945 -4.342 -3.448 1.00 41.23 H new ATOM 0 HE2 PHE A 3 -3.059 -4.676 -0.327 1.00 35.22 H new ATOM 0 HZ PHE A 3 -5.203 -5.358 -1.330 1.00 1.40 H new ATOM 51 N VAL A 4 -0.866 -0.601 -6.483 1.00 44.20 N ATOM 52 CA VAL A 4 -1.060 0.005 -7.795 1.00 70.20 C ATOM 53 C VAL A 4 -0.132 -0.619 -8.831 1.00 61.02 C ATOM 54 O VAL A 4 -0.520 -0.831 -9.980 1.00 33.32 O ATOM 55 CB VAL A 4 -0.817 1.525 -7.753 1.00 43.11 C ATOM 56 CG1 VAL A 4 -1.073 2.145 -9.118 1.00 64.24 C ATOM 57 CG2 VAL A 4 -1.691 2.175 -6.691 1.00 43.01 C ATOM 0 H VAL A 4 -0.264 -0.066 -5.857 1.00 44.20 H new ATOM 0 HA VAL A 4 -2.095 -0.182 -8.080 1.00 70.20 H new ATOM 0 HB VAL A 4 0.226 1.701 -7.490 1.00 43.11 H new ATOM 0 HG11 VAL A 4 -0.896 3.219 -9.069 1.00 64.24 H new ATOM 0 HG12 VAL A 4 -0.401 1.700 -9.852 1.00 64.24 H new ATOM 0 HG13 VAL A 4 -2.106 1.961 -9.413 1.00 64.24 H new ATOM 0 HG21 VAL A 4 -1.506 3.249 -6.675 1.00 43.01 H new ATOM 0 HG22 VAL A 4 -2.740 1.991 -6.921 1.00 43.01 H new ATOM 0 HG23 VAL A 4 -1.453 1.752 -5.715 1.00 43.01 H new ATOM 67 N SER A 5 1.097 -0.911 -8.417 1.00 70.22 N ATOM 68 CA SER A 5 2.083 -1.508 -9.311 1.00 32.25 C ATOM 69 C SER A 5 1.650 -2.907 -9.740 1.00 3.12 C ATOM 70 O SER A 5 1.981 -3.363 -10.834 1.00 65.22 O ATOM 71 CB SER A 5 3.450 -1.572 -8.626 1.00 74.22 C ATOM 72 OG SER A 5 4.459 -1.017 -9.451 1.00 4.21 O ATOM 0 H SER A 5 1.434 -0.744 -7.469 1.00 70.22 H new ATOM 0 HA SER A 5 2.159 -0.882 -10.200 1.00 32.25 H new ATOM 0 HB2 SER A 5 3.412 -1.033 -7.680 1.00 74.22 H new ATOM 0 HB3 SER A 5 3.695 -2.608 -8.393 1.00 74.22 H new ATOM 0 HG SER A 5 5.323 -1.068 -8.991 1.00 4.21 H new ATOM 78 N VAL A 6 0.908 -3.583 -8.869 1.00 73.20 N ATOM 79 CA VAL A 6 0.428 -4.930 -9.157 1.00 0.42 C ATOM 80 C VAL A 6 -0.828 -4.893 -10.020 1.00 13.34 C ATOM 81 O VAL A 6 -1.154 -5.864 -10.702 1.00 71.40 O ATOM 82 CB VAL A 6 0.125 -5.706 -7.862 1.00 24.44 C ATOM 83 CG1 VAL A 6 -0.421 -7.089 -8.183 1.00 51.13 C ATOM 84 CG2 VAL A 6 1.373 -5.805 -6.996 1.00 73.14 C ATOM 0 H VAL A 6 0.626 -3.220 -7.958 1.00 73.20 H new ATOM 0 HA VAL A 6 1.223 -5.440 -9.700 1.00 0.42 H new ATOM 0 HB VAL A 6 -0.636 -5.162 -7.303 1.00 24.44 H new ATOM 0 HG11 VAL A 6 -0.629 -7.622 -7.255 1.00 51.13 H new ATOM 0 HG12 VAL A 6 -1.341 -6.992 -8.760 1.00 51.13 H new ATOM 0 HG13 VAL A 6 0.315 -7.645 -8.764 1.00 51.13 H new ATOM 0 HG21 VAL A 6 1.141 -6.356 -6.085 1.00 73.14 H new ATOM 0 HG22 VAL A 6 2.157 -6.326 -7.546 1.00 73.14 H new ATOM 0 HG23 VAL A 6 1.716 -4.804 -6.736 1.00 73.14 H new ATOM 94 N TYR A 7 -1.530 -3.765 -9.985 1.00 20.41 N ATOM 95 CA TYR A 7 -2.753 -3.602 -10.762 1.00 44.15 C ATOM 96 C TYR A 7 -2.454 -2.975 -12.121 1.00 74.21 C ATOM 97 O TYR A 7 -3.197 -3.170 -13.085 1.00 24.43 O ATOM 98 CB TYR A 7 -3.756 -2.736 -9.998 1.00 60.53 C ATOM 99 CG TYR A 7 -4.745 -3.535 -9.180 1.00 73.54 C ATOM 100 CD1 TYR A 7 -4.330 -4.619 -8.416 1.00 14.32 C ATOM 101 CD2 TYR A 7 -6.095 -3.206 -9.172 1.00 33.24 C ATOM 102 CE1 TYR A 7 -5.231 -5.352 -7.668 1.00 10.23 C ATOM 103 CE2 TYR A 7 -7.003 -3.933 -8.425 1.00 42.23 C ATOM 104 CZ TYR A 7 -6.566 -5.005 -7.676 1.00 0.15 C ATOM 105 OH TYR A 7 -7.466 -5.732 -6.931 1.00 11.24 O ATOM 0 H TYR A 7 -1.273 -2.951 -9.427 1.00 20.41 H new ATOM 0 HA TYR A 7 -3.185 -4.589 -10.924 1.00 44.15 H new ATOM 0 HB2 TYR A 7 -3.212 -2.061 -9.337 1.00 60.53 H new ATOM 0 HB3 TYR A 7 -4.302 -2.115 -10.708 1.00 60.53 H new ATOM 0 HD1 TYR A 7 -3.285 -4.893 -8.407 1.00 14.32 H new ATOM 0 HD2 TYR A 7 -6.441 -2.368 -9.759 1.00 33.24 H new ATOM 0 HE1 TYR A 7 -4.892 -6.192 -7.080 1.00 10.23 H new ATOM 0 HE2 TYR A 7 -8.049 -3.663 -8.428 1.00 42.23 H new ATOM 0 HH TYR A 7 -8.364 -5.357 -7.046 1.00 11.24 H new ATOM 115 N LEU A 8 -1.362 -2.222 -12.191 1.00 15.13 N ATOM 116 CA LEU A 8 -0.963 -1.566 -13.431 1.00 54.21 C ATOM 117 C LEU A 8 0.023 -2.429 -14.211 1.00 21.12 C ATOM 118 O LEU A 8 0.364 -2.122 -15.352 1.00 71.43 O ATOM 119 CB LEU A 8 -0.339 -0.202 -13.132 1.00 12.24 C ATOM 120 CG LEU A 8 -0.818 0.961 -14.002 1.00 0.15 C ATOM 121 CD1 LEU A 8 -0.980 2.221 -13.166 1.00 4.50 C ATOM 122 CD2 LEU A 8 0.150 1.201 -15.151 1.00 1.32 C ATOM 0 H LEU A 8 -0.737 -2.051 -11.403 1.00 15.13 H new ATOM 0 HA LEU A 8 -1.855 -1.424 -14.041 1.00 54.21 H new ATOM 0 HB2 LEU A 8 -0.537 0.045 -12.089 1.00 12.24 H new ATOM 0 HB3 LEU A 8 0.742 -0.288 -13.239 1.00 12.24 H new ATOM 0 HG LEU A 8 -1.790 0.701 -14.421 1.00 0.15 H new ATOM 0 HD11 LEU A 8 -1.321 3.038 -13.802 1.00 4.50 H new ATOM 0 HD12 LEU A 8 -1.712 2.043 -12.379 1.00 4.50 H new ATOM 0 HD13 LEU A 8 -0.022 2.486 -12.718 1.00 4.50 H new ATOM 0 HD21 LEU A 8 -0.207 2.032 -15.760 1.00 1.32 H new ATOM 0 HD22 LEU A 8 1.136 1.440 -14.752 1.00 1.32 H new ATOM 0 HD23 LEU A 8 0.215 0.303 -15.765 1.00 1.32 H new ATOM 134 N ASN A 9 0.476 -3.511 -13.586 1.00 64.45 N ATOM 135 CA ASN A 9 1.423 -4.421 -14.223 1.00 13.33 C ATOM 136 C ASN A 9 0.691 -5.499 -15.017 1.00 4.32 C ATOM 137 O ASN A 9 0.930 -5.673 -16.212 1.00 20.11 O ATOM 138 CB ASN A 9 2.324 -5.070 -13.171 1.00 3.34 C ATOM 139 CG ASN A 9 3.006 -6.322 -13.687 1.00 33.44 C ATOM 140 OD1 ASN A 9 2.540 -7.438 -13.451 1.00 3.53 O ATOM 141 ND2 ASN A 9 4.115 -6.144 -14.395 1.00 13.42 N ATOM 0 H ASN A 9 0.203 -3.779 -12.640 1.00 64.45 H new ATOM 0 HA ASN A 9 2.038 -3.842 -14.912 1.00 13.33 H new ATOM 0 HB2 ASN A 9 3.080 -4.353 -12.852 1.00 3.34 H new ATOM 0 HB3 ASN A 9 1.730 -5.319 -12.292 1.00 3.34 H new ATOM 0 HD21 ASN A 9 4.617 -6.950 -14.768 1.00 13.42 H new ATOM 0 HD22 ASN A 9 4.465 -5.201 -14.566 1.00 13.42 H new ATOM 148 N ARG A 10 -0.201 -6.219 -14.344 1.00 45.32 N ATOM 149 CA ARG A 10 -0.966 -7.280 -14.986 1.00 75.05 C ATOM 150 C ARG A 10 -1.886 -6.712 -16.063 1.00 41.55 C ATOM 151 O ARG A 10 -2.191 -7.381 -17.050 1.00 32.40 O ATOM 152 CB ARG A 10 -1.791 -8.043 -13.948 1.00 63.30 C ATOM 153 CG ARG A 10 -1.409 -9.509 -13.826 1.00 33.52 C ATOM 154 CD ARG A 10 -2.342 -10.251 -12.881 1.00 11.22 C ATOM 155 NE ARG A 10 -1.708 -11.432 -12.301 1.00 74.01 N ATOM 156 CZ ARG A 10 -2.358 -12.329 -11.568 1.00 21.31 C ATOM 157 NH1 ARG A 10 -3.653 -12.181 -11.327 1.00 11.25 N ATOM 158 NH2 ARG A 10 -1.712 -13.378 -11.075 1.00 23.11 N ATOM 0 H ARG A 10 -0.411 -6.086 -13.355 1.00 45.32 H new ATOM 0 HA ARG A 10 -0.262 -7.966 -15.457 1.00 75.05 H new ATOM 0 HB2 ARG A 10 -1.671 -7.563 -12.977 1.00 63.30 H new ATOM 0 HB3 ARG A 10 -2.846 -7.972 -14.211 1.00 63.30 H new ATOM 0 HG2 ARG A 10 -1.438 -9.977 -14.810 1.00 33.52 H new ATOM 0 HG3 ARG A 10 -0.384 -9.590 -13.465 1.00 33.52 H new ATOM 0 HD2 ARG A 10 -2.658 -9.580 -12.082 1.00 11.22 H new ATOM 0 HD3 ARG A 10 -3.241 -10.550 -13.420 1.00 11.22 H new ATOM 0 HE ARG A 10 -0.712 -11.576 -12.468 1.00 74.01 H new ATOM 0 HH11 ARG A 10 -4.153 -11.376 -11.705 1.00 11.25 H new ATOM 0 HH12 ARG A 10 -4.149 -12.872 -10.764 1.00 11.25 H new ATOM 0 HH21 ARG A 10 -0.716 -13.496 -11.259 1.00 23.11 H new ATOM 0 HH22 ARG A 10 -2.212 -14.066 -10.512 1.00 23.11 H new ATOM 172 N SER A 11 -2.324 -5.472 -15.866 1.00 71.24 N ATOM 173 CA SER A 11 -3.212 -4.815 -16.818 1.00 71.02 C ATOM 174 C SER A 11 -2.453 -4.406 -18.077 1.00 24.04 C ATOM 175 O SER A 11 -3.047 -4.206 -19.136 1.00 11.32 O ATOM 176 CB SER A 11 -3.861 -3.586 -16.178 1.00 63.12 C ATOM 177 OG SER A 11 -2.883 -2.726 -15.620 1.00 43.43 O ATOM 0 H SER A 11 -2.078 -4.903 -15.056 1.00 71.24 H new ATOM 0 HA SER A 11 -3.991 -5.524 -17.099 1.00 71.02 H new ATOM 0 HB2 SER A 11 -4.441 -3.046 -16.926 1.00 63.12 H new ATOM 0 HB3 SER A 11 -4.558 -3.902 -15.402 1.00 63.12 H new ATOM 0 HG SER A 11 -2.650 -3.036 -14.720 1.00 43.43 H new ATOM 183 N TRP A 12 -1.136 -4.284 -17.952 1.00 32.14 N ATOM 184 CA TRP A 12 -0.294 -3.899 -19.079 1.00 11.25 C ATOM 185 C TRP A 12 -0.436 -4.890 -20.228 1.00 54.13 C ATOM 186 O TRP A 12 -0.498 -4.498 -21.395 1.00 22.44 O ATOM 187 CB TRP A 12 1.169 -3.812 -18.642 1.00 3.11 C ATOM 188 CG TRP A 12 1.969 -2.824 -19.437 1.00 34.23 C ATOM 189 CD1 TRP A 12 2.278 -2.899 -20.765 1.00 32.52 C ATOM 190 CD2 TRP A 12 2.562 -1.614 -18.953 1.00 32.44 C ATOM 191 NE1 TRP A 12 3.027 -1.809 -21.136 1.00 24.25 N ATOM 192 CE2 TRP A 12 3.215 -1.005 -20.042 1.00 74.53 C ATOM 193 CE3 TRP A 12 2.603 -0.985 -17.706 1.00 22.14 C ATOM 194 CZ2 TRP A 12 3.900 0.200 -19.920 1.00 4.04 C ATOM 195 CZ3 TRP A 12 3.284 0.211 -17.585 1.00 44.15 C ATOM 196 CH2 TRP A 12 3.925 0.794 -18.687 1.00 51.11 C ATOM 0 H TRP A 12 -0.629 -4.446 -17.082 1.00 32.14 H new ATOM 0 HA TRP A 12 -0.621 -2.919 -19.427 1.00 11.25 H new ATOM 0 HB2 TRP A 12 1.210 -3.538 -17.588 1.00 3.11 H new ATOM 0 HB3 TRP A 12 1.627 -4.797 -18.733 1.00 3.11 H new ATOM 0 HD1 TRP A 12 1.978 -3.698 -21.427 1.00 32.52 H new ATOM 0 HE1 TRP A 12 3.385 -1.627 -22.074 1.00 24.25 H new ATOM 0 HE3 TRP A 12 2.111 -1.426 -16.852 1.00 22.14 H new ATOM 0 HZ2 TRP A 12 4.394 0.651 -20.768 1.00 4.04 H new ATOM 0 HZ3 TRP A 12 3.323 0.705 -16.625 1.00 44.15 H new ATOM 0 HH2 TRP A 12 4.449 1.730 -18.561 1.00 51.11 H new ATOM 207 N LEU A 13 -0.489 -6.174 -19.893 1.00 64.34 N ATOM 208 CA LEU A 13 -0.624 -7.222 -20.899 1.00 72.41 C ATOM 209 C LEU A 13 -1.983 -7.908 -20.792 1.00 3.34 C ATOM 210 O LEU A 13 -2.357 -8.705 -21.651 1.00 10.33 O ATOM 211 CB LEU A 13 0.494 -8.254 -20.743 1.00 21.21 C ATOM 212 CG LEU A 13 1.422 -8.426 -21.946 1.00 50.22 C ATOM 213 CD1 LEU A 13 0.675 -9.056 -23.111 1.00 34.41 C ATOM 214 CD2 LEU A 13 2.018 -7.087 -22.355 1.00 42.31 C ATOM 0 H LEU A 13 -0.441 -6.515 -18.933 1.00 64.34 H new ATOM 0 HA LEU A 13 -0.548 -6.759 -21.883 1.00 72.41 H new ATOM 0 HB2 LEU A 13 1.099 -7.977 -19.880 1.00 21.21 H new ATOM 0 HB3 LEU A 13 0.041 -9.220 -20.518 1.00 21.21 H new ATOM 0 HG LEU A 13 2.236 -9.092 -21.660 1.00 50.22 H new ATOM 0 HD11 LEU A 13 1.352 -9.170 -23.958 1.00 34.41 H new ATOM 0 HD12 LEU A 13 0.296 -10.034 -22.814 1.00 34.41 H new ATOM 0 HD13 LEU A 13 -0.159 -8.416 -23.397 1.00 34.41 H new ATOM 0 HD21 LEU A 13 2.676 -7.228 -23.213 1.00 42.31 H new ATOM 0 HD22 LEU A 13 1.216 -6.398 -22.622 1.00 42.31 H new ATOM 0 HD23 LEU A 13 2.589 -6.674 -21.524 1.00 42.31 H new ATOM 226 N GLY A 14 -2.718 -7.590 -19.730 1.00 51.44 N ATOM 227 CA GLY A 14 -4.028 -8.182 -19.531 1.00 41.11 C ATOM 228 C GLY A 14 -5.115 -7.455 -20.297 1.00 35.01 C ATOM 229 O GLY A 14 -6.184 -8.012 -20.553 1.00 22.44 O ATOM 0 H GLY A 14 -2.430 -6.933 -19.005 1.00 51.44 H new ATOM 0 HA2 GLY A 14 -4.003 -9.226 -19.844 1.00 41.11 H new ATOM 0 HA3 GLY A 14 -4.269 -8.174 -18.468 1.00 41.11 H new ATOM 233 N LEU A 15 -4.846 -6.207 -20.663 1.00 2.11 N ATOM 234 CA LEU A 15 -5.811 -5.401 -21.403 1.00 63.11 C ATOM 235 C LEU A 15 -5.134 -4.659 -22.551 1.00 62.32 C ATOM 236 O LEU A 15 -5.602 -3.606 -22.985 1.00 21.35 O ATOM 237 CB LEU A 15 -6.494 -4.402 -20.468 1.00 34.00 C ATOM 238 CG LEU A 15 -8.004 -4.569 -20.295 1.00 75.25 C ATOM 239 CD1 LEU A 15 -8.694 -4.619 -21.650 1.00 12.10 C ATOM 240 CD2 LEU A 15 -8.314 -5.823 -19.491 1.00 62.41 C ATOM 0 H LEU A 15 -3.967 -5.731 -20.459 1.00 2.11 H new ATOM 0 HA LEU A 15 -6.563 -6.071 -21.821 1.00 63.11 H new ATOM 0 HB2 LEU A 15 -6.026 -4.475 -19.486 1.00 34.00 H new ATOM 0 HB3 LEU A 15 -6.300 -3.396 -20.840 1.00 34.00 H new ATOM 0 HG LEU A 15 -8.385 -3.707 -19.747 1.00 75.25 H new ATOM 0 HD11 LEU A 15 -9.768 -4.738 -21.507 1.00 12.10 H new ATOM 0 HD12 LEU A 15 -8.500 -3.693 -22.191 1.00 12.10 H new ATOM 0 HD13 LEU A 15 -8.309 -5.462 -22.224 1.00 12.10 H new ATOM 0 HD21 LEU A 15 -9.393 -5.925 -19.378 1.00 62.41 H new ATOM 0 HD22 LEU A 15 -7.919 -6.696 -20.011 1.00 62.41 H new ATOM 0 HD23 LEU A 15 -7.852 -5.748 -18.507 1.00 62.41 H new ATOM 252 N ARG A 16 -4.031 -5.217 -23.041 1.00 12.24 N ATOM 253 CA ARG A 16 -3.291 -4.609 -24.139 1.00 45.43 C ATOM 254 C ARG A 16 -2.813 -3.209 -23.764 1.00 2.11 C ATOM 255 O ARG A 16 -2.677 -2.337 -24.622 1.00 44.14 O ATOM 256 CB ARG A 16 -4.162 -4.542 -25.395 1.00 30.02 C ATOM 257 CG ARG A 16 -4.256 -5.862 -26.142 1.00 65.30 C ATOM 258 CD ARG A 16 -5.052 -5.718 -27.430 1.00 23.54 C ATOM 259 NE ARG A 16 -5.531 -7.007 -27.923 1.00 53.53 N ATOM 260 CZ ARG A 16 -5.935 -7.211 -29.172 1.00 54.32 C ATOM 261 NH1 ARG A 16 -5.917 -6.216 -30.049 1.00 73.52 N ATOM 262 NH2 ARG A 16 -6.358 -8.412 -29.546 1.00 52.51 N ATOM 0 H ARG A 16 -3.631 -6.089 -22.694 1.00 12.24 H new ATOM 0 HA ARG A 16 -2.419 -5.230 -24.343 1.00 45.43 H new ATOM 0 HB2 ARG A 16 -5.165 -4.221 -25.115 1.00 30.02 H new ATOM 0 HB3 ARG A 16 -3.760 -3.783 -26.066 1.00 30.02 H new ATOM 0 HG2 ARG A 16 -3.254 -6.224 -26.371 1.00 65.30 H new ATOM 0 HG3 ARG A 16 -4.727 -6.610 -25.504 1.00 65.30 H new ATOM 0 HD2 ARG A 16 -5.901 -5.056 -27.259 1.00 23.54 H new ATOM 0 HD3 ARG A 16 -4.429 -5.247 -28.191 1.00 23.54 H new ATOM 0 HE ARG A 16 -5.557 -7.793 -27.273 1.00 53.53 H new ATOM 0 HH11 ARG A 16 -5.592 -5.292 -29.765 1.00 73.52 H new ATOM 0 HH12 ARG A 16 -6.228 -6.375 -31.007 1.00 73.52 H new ATOM 0 HH21 ARG A 16 -6.373 -9.179 -28.874 1.00 52.51 H new ATOM 0 HH22 ARG A 16 -6.668 -8.568 -30.505 1.00 52.51 H new ATOM 276 N PHE A 17 -2.560 -3.001 -22.476 1.00 34.12 N ATOM 277 CA PHE A 17 -2.099 -1.707 -21.986 1.00 74.22 C ATOM 278 C PHE A 17 -3.202 -0.659 -22.099 1.00 52.43 C ATOM 279 O PHE A 17 -2.959 0.471 -22.526 1.00 11.22 O ATOM 280 CB PHE A 17 -0.865 -1.252 -22.768 1.00 74.31 C ATOM 281 CG PHE A 17 -0.144 -0.099 -22.132 1.00 1.15 C ATOM 282 CD1 PHE A 17 0.075 -0.072 -20.764 1.00 3.24 C ATOM 283 CD2 PHE A 17 0.316 0.958 -22.901 1.00 35.30 C ATOM 284 CE1 PHE A 17 0.738 0.989 -20.175 1.00 62.34 C ATOM 285 CE2 PHE A 17 0.980 2.021 -22.318 1.00 75.23 C ATOM 286 CZ PHE A 17 1.192 2.036 -20.954 1.00 30.32 C ATOM 0 H PHE A 17 -2.666 -3.712 -21.753 1.00 34.12 H new ATOM 0 HA PHE A 17 -1.834 -1.818 -20.935 1.00 74.22 H new ATOM 0 HB2 PHE A 17 -0.177 -2.091 -22.865 1.00 74.31 H new ATOM 0 HB3 PHE A 17 -1.168 -0.969 -23.776 1.00 74.31 H new ATOM 0 HD1 PHE A 17 -0.276 -0.889 -20.151 1.00 3.24 H new ATOM 0 HD2 PHE A 17 0.154 0.951 -23.969 1.00 35.30 H new ATOM 0 HE1 PHE A 17 0.901 0.999 -19.107 1.00 62.34 H new ATOM 0 HE2 PHE A 17 1.333 2.839 -22.929 1.00 75.23 H new ATOM 0 HZ PHE A 17 1.712 2.865 -20.497 1.00 30.32 H new ATOM 296 N LEU A 18 -4.415 -1.041 -21.715 1.00 10.40 N ATOM 297 CA LEU A 18 -5.557 -0.135 -21.773 1.00 42.51 C ATOM 298 C LEU A 18 -6.139 0.098 -20.383 1.00 21.15 C ATOM 299 O LEU A 18 -6.536 1.213 -20.043 1.00 64.13 O ATOM 300 CB LEU A 18 -6.634 -0.699 -22.702 1.00 2.45 C ATOM 301 CG LEU A 18 -6.454 -0.409 -24.192 1.00 41.11 C ATOM 302 CD1 LEU A 18 -5.436 -1.360 -24.802 1.00 31.43 C ATOM 303 CD2 LEU A 18 -7.786 -0.512 -24.920 1.00 72.31 C ATOM 0 H LEU A 18 -4.633 -1.972 -21.360 1.00 10.40 H new ATOM 0 HA LEU A 18 -5.211 0.821 -22.166 1.00 42.51 H new ATOM 0 HB2 LEU A 18 -6.674 -1.780 -22.565 1.00 2.45 H new ATOM 0 HB3 LEU A 18 -7.600 -0.302 -22.389 1.00 2.45 H new ATOM 0 HG LEU A 18 -6.080 0.609 -24.302 1.00 41.11 H new ATOM 0 HD11 LEU A 18 -5.321 -1.138 -25.863 1.00 31.43 H new ATOM 0 HD12 LEU A 18 -4.476 -1.237 -24.300 1.00 31.43 H new ATOM 0 HD13 LEU A 18 -5.780 -2.387 -24.681 1.00 31.43 H new ATOM 0 HD21 LEU A 18 -7.639 -0.302 -25.979 1.00 72.31 H new ATOM 0 HD22 LEU A 18 -8.189 -1.518 -24.802 1.00 72.31 H new ATOM 0 HD23 LEU A 18 -8.486 0.211 -24.501 1.00 72.31 H new ATOM 315 N ARG A 19 -6.185 -0.961 -19.581 1.00 62.43 N ATOM 316 CA ARG A 19 -6.717 -0.872 -18.227 1.00 32.40 C ATOM 317 C ARG A 19 -5.746 -0.138 -17.308 1.00 44.40 C ATOM 318 O ARG A 19 -6.138 0.388 -16.267 1.00 2.31 O ATOM 319 CB ARG A 19 -7.000 -2.271 -17.674 1.00 41.44 C ATOM 320 CG ARG A 19 -7.240 -2.295 -16.174 1.00 22.43 C ATOM 321 CD ARG A 19 -8.427 -1.429 -15.785 1.00 13.30 C ATOM 322 NE ARG A 19 -9.461 -2.195 -15.094 1.00 1.54 N ATOM 323 CZ ARG A 19 -10.702 -1.757 -14.912 1.00 2.14 C ATOM 324 NH1 ARG A 19 -11.062 -0.565 -15.368 1.00 24.11 N ATOM 325 NH2 ARG A 19 -11.586 -2.512 -14.273 1.00 20.25 N ATOM 0 H ARG A 19 -5.860 -1.891 -19.846 1.00 62.43 H new ATOM 0 HA ARG A 19 -7.649 -0.308 -18.267 1.00 32.40 H new ATOM 0 HB2 ARG A 19 -7.873 -2.683 -18.180 1.00 41.44 H new ATOM 0 HB3 ARG A 19 -6.159 -2.923 -17.909 1.00 41.44 H new ATOM 0 HG2 ARG A 19 -7.415 -3.321 -15.849 1.00 22.43 H new ATOM 0 HG3 ARG A 19 -6.347 -1.944 -15.656 1.00 22.43 H new ATOM 0 HD2 ARG A 19 -8.088 -0.616 -15.143 1.00 13.30 H new ATOM 0 HD3 ARG A 19 -8.851 -0.972 -16.679 1.00 13.30 H new ATOM 0 HE ARG A 19 -9.217 -3.117 -14.731 1.00 1.54 H new ATOM 0 HH11 ARG A 19 -10.385 0.018 -15.860 1.00 24.11 H new ATOM 0 HH12 ARG A 19 -12.016 -0.232 -15.227 1.00 24.11 H new ATOM 0 HH21 ARG A 19 -11.313 -3.430 -13.921 1.00 20.25 H new ATOM 0 HH22 ARG A 19 -12.539 -2.175 -14.134 1.00 20.25 H new ATOM 339 N ALA A 20 -4.476 -0.106 -17.701 1.00 34.41 N ATOM 340 CA ALA A 20 -3.449 0.565 -16.914 1.00 34.32 C ATOM 341 C ALA A 20 -3.196 1.976 -17.432 1.00 4.31 C ATOM 342 O ALA A 20 -3.060 2.920 -16.652 1.00 13.11 O ATOM 343 CB ALA A 20 -2.161 -0.244 -16.928 1.00 21.32 C ATOM 0 H ALA A 20 -4.134 -0.537 -18.560 1.00 34.41 H new ATOM 0 HA ALA A 20 -3.805 0.642 -15.887 1.00 34.32 H new ATOM 0 HB1 ALA A 20 -1.403 0.269 -16.336 1.00 21.32 H new ATOM 0 HB2 ALA A 20 -2.346 -1.231 -16.504 1.00 21.32 H new ATOM 0 HB3 ALA A 20 -1.810 -0.351 -17.954 1.00 21.32 H new ATOM 349 N LEU A 21 -3.131 2.114 -18.752 1.00 12.35 N ATOM 350 CA LEU A 21 -2.893 3.412 -19.374 1.00 63.24 C ATOM 351 C LEU A 21 -4.023 4.385 -19.055 1.00 71.15 C ATOM 352 O LEU A 21 -3.879 5.596 -19.223 1.00 4.02 O ATOM 353 CB LEU A 21 -2.752 3.254 -20.889 1.00 53.24 C ATOM 354 CG LEU A 21 -1.649 4.081 -21.551 1.00 30.12 C ATOM 355 CD1 LEU A 21 -1.584 3.788 -23.042 1.00 2.32 C ATOM 356 CD2 LEU A 21 -1.876 5.566 -21.306 1.00 63.42 C ATOM 0 H LEU A 21 -3.240 1.344 -19.412 1.00 12.35 H new ATOM 0 HA LEU A 21 -1.966 3.817 -18.969 1.00 63.24 H new ATOM 0 HB2 LEU A 21 -2.571 2.202 -21.109 1.00 53.24 H new ATOM 0 HB3 LEU A 21 -3.703 3.517 -21.352 1.00 53.24 H new ATOM 0 HG LEU A 21 -0.694 3.802 -21.105 1.00 30.12 H new ATOM 0 HD11 LEU A 21 -0.794 4.386 -23.496 1.00 2.32 H new ATOM 0 HD12 LEU A 21 -1.373 2.730 -23.196 1.00 2.32 H new ATOM 0 HD13 LEU A 21 -2.539 4.038 -23.504 1.00 2.32 H new ATOM 0 HD21 LEU A 21 -1.082 6.139 -21.784 1.00 63.42 H new ATOM 0 HD22 LEU A 21 -2.838 5.861 -21.724 1.00 63.42 H new ATOM 0 HD23 LEU A 21 -1.871 5.763 -20.234 1.00 63.42 H new ATOM 368 N ARG A 22 -5.147 3.847 -18.594 1.00 13.15 N ATOM 369 CA ARG A 22 -6.302 4.668 -18.250 1.00 51.10 C ATOM 370 C ARG A 22 -6.318 4.986 -16.758 1.00 12.42 C ATOM 371 O ARG A 22 -7.095 5.825 -16.299 1.00 74.12 O ATOM 372 CB ARG A 22 -7.597 3.955 -18.644 1.00 42.03 C ATOM 373 CG ARG A 22 -8.824 4.851 -18.597 1.00 30.42 C ATOM 374 CD ARG A 22 -8.597 6.148 -19.358 1.00 20.54 C ATOM 375 NE ARG A 22 -8.032 5.913 -20.684 1.00 31.44 N ATOM 376 CZ ARG A 22 -8.160 6.761 -21.698 1.00 34.31 C ATOM 377 NH1 ARG A 22 -8.830 7.894 -21.538 1.00 72.33 N ATOM 378 NH2 ARG A 22 -7.618 6.476 -22.875 1.00 4.31 N ATOM 0 H ARG A 22 -5.283 2.846 -18.450 1.00 13.15 H new ATOM 0 HA ARG A 22 -6.228 5.604 -18.803 1.00 51.10 H new ATOM 0 HB2 ARG A 22 -7.489 3.554 -19.652 1.00 42.03 H new ATOM 0 HB3 ARG A 22 -7.752 3.106 -17.978 1.00 42.03 H new ATOM 0 HG2 ARG A 22 -9.678 4.323 -19.022 1.00 30.42 H new ATOM 0 HG3 ARG A 22 -9.072 5.075 -17.560 1.00 30.42 H new ATOM 0 HD2 ARG A 22 -9.543 6.681 -19.456 1.00 20.54 H new ATOM 0 HD3 ARG A 22 -7.927 6.791 -18.787 1.00 20.54 H new ATOM 0 HE ARG A 22 -7.511 5.050 -20.840 1.00 31.44 H new ATOM 0 HH11 ARG A 22 -9.248 8.116 -20.635 1.00 72.33 H new ATOM 0 HH12 ARG A 22 -8.927 8.544 -22.318 1.00 72.33 H new ATOM 0 HH21 ARG A 22 -7.103 5.605 -23.002 1.00 4.31 H new ATOM 0 HH22 ARG A 22 -7.717 7.128 -23.653 1.00 4.31 H new ATOM 392 N LEU A 23 -5.456 4.312 -16.005 1.00 33.20 N ATOM 393 CA LEU A 23 -5.371 4.522 -14.564 1.00 12.01 C ATOM 394 C LEU A 23 -4.125 5.324 -14.203 1.00 40.12 C ATOM 395 O LEU A 23 -4.063 5.951 -13.145 1.00 51.02 O ATOM 396 CB LEU A 23 -5.356 3.179 -13.833 1.00 33.53 C ATOM 397 CG LEU A 23 -6.186 3.103 -12.551 1.00 32.14 C ATOM 398 CD1 LEU A 23 -6.424 1.654 -12.153 1.00 51.35 C ATOM 399 CD2 LEU A 23 -5.498 3.860 -11.424 1.00 50.44 C ATOM 0 H LEU A 23 -4.806 3.615 -16.368 1.00 33.20 H new ATOM 0 HA LEU A 23 -6.248 5.089 -14.252 1.00 12.01 H new ATOM 0 HB2 LEU A 23 -5.713 2.411 -14.519 1.00 33.53 H new ATOM 0 HB3 LEU A 23 -4.323 2.933 -13.588 1.00 33.53 H new ATOM 0 HG LEU A 23 -7.153 3.570 -12.740 1.00 32.14 H new ATOM 0 HD11 LEU A 23 -7.016 1.620 -11.239 1.00 51.35 H new ATOM 0 HD12 LEU A 23 -6.960 1.141 -12.951 1.00 51.35 H new ATOM 0 HD13 LEU A 23 -5.467 1.161 -11.983 1.00 51.35 H new ATOM 0 HD21 LEU A 23 -6.103 3.795 -10.520 1.00 50.44 H new ATOM 0 HD22 LEU A 23 -4.518 3.422 -11.237 1.00 50.44 H new ATOM 0 HD23 LEU A 23 -5.380 4.906 -11.707 1.00 50.44 H new ATOM 411 N ILE A 24 -3.136 5.301 -15.090 1.00 42.21 N ATOM 412 CA ILE A 24 -1.893 6.029 -14.866 1.00 61.13 C ATOM 413 C ILE A 24 -1.916 7.385 -15.564 1.00 35.22 C ATOM 414 O ILE A 24 -1.104 8.260 -15.267 1.00 0.02 O ATOM 415 CB ILE A 24 -0.675 5.229 -15.364 1.00 43.15 C ATOM 416 CG1 ILE A 24 0.623 5.896 -14.904 1.00 64.51 C ATOM 417 CG2 ILE A 24 -0.705 5.107 -16.881 1.00 11.23 C ATOM 418 CD1 ILE A 24 1.491 5.001 -14.046 1.00 54.12 C ATOM 0 H ILE A 24 -3.171 4.786 -15.970 1.00 42.21 H new ATOM 0 HA ILE A 24 -1.805 6.178 -13.790 1.00 61.13 H new ATOM 0 HB ILE A 24 -0.718 4.227 -14.937 1.00 43.15 H new ATOM 0 HG12 ILE A 24 1.192 6.209 -15.780 1.00 64.51 H new ATOM 0 HG13 ILE A 24 0.379 6.798 -14.343 1.00 64.51 H new ATOM 0 HG21 ILE A 24 0.162 4.539 -17.218 1.00 11.23 H new ATOM 0 HG22 ILE A 24 -1.616 4.593 -17.187 1.00 11.23 H new ATOM 0 HG23 ILE A 24 -0.683 6.102 -17.327 1.00 11.23 H new ATOM 0 HD11 ILE A 24 2.394 5.539 -13.756 1.00 54.12 H new ATOM 0 HD12 ILE A 24 0.940 4.709 -13.152 1.00 54.12 H new ATOM 0 HD13 ILE A 24 1.765 4.110 -14.611 1.00 54.12 H new ATOM 430 N GLN A 25 -2.854 7.551 -16.491 1.00 33.12 N ATOM 431 CA GLN A 25 -2.984 8.801 -17.230 1.00 13.23 C ATOM 432 C GLN A 25 -4.200 9.590 -16.756 1.00 34.15 C ATOM 433 O GLN A 25 -4.337 10.777 -17.051 1.00 0.30 O ATOM 434 CB GLN A 25 -3.096 8.522 -18.730 1.00 5.53 C ATOM 435 CG GLN A 25 -2.470 9.603 -19.597 1.00 62.43 C ATOM 436 CD GLN A 25 -3.307 9.928 -20.819 1.00 22.33 C ATOM 437 OE1 GLN A 25 -4.237 10.732 -20.752 1.00 43.21 O ATOM 438 NE2 GLN A 25 -2.980 9.303 -21.944 1.00 34.42 N ATOM 0 H GLN A 25 -3.535 6.836 -16.748 1.00 33.12 H new ATOM 0 HA GLN A 25 -2.091 9.398 -17.044 1.00 13.23 H new ATOM 0 HB2 GLN A 25 -2.617 7.568 -18.951 1.00 5.53 H new ATOM 0 HB3 GLN A 25 -4.148 8.419 -18.995 1.00 5.53 H new ATOM 0 HG2 GLN A 25 -2.335 10.507 -19.003 1.00 62.43 H new ATOM 0 HG3 GLN A 25 -1.479 9.280 -19.916 1.00 62.43 H new ATOM 0 HE21 GLN A 25 -2.201 8.644 -21.954 1.00 34.42 H new ATOM 0 HE22 GLN A 25 -3.507 9.482 -22.799 1.00 34.42 H new ATOM 447 N PHE A 26 -5.082 8.922 -16.019 1.00 11.11 N ATOM 448 CA PHE A 26 -6.288 9.560 -15.505 1.00 12.33 C ATOM 449 C PHE A 26 -5.956 10.497 -14.346 1.00 75.35 C ATOM 450 O PHE A 26 -6.662 11.475 -14.104 1.00 15.43 O ATOM 451 CB PHE A 26 -7.295 8.503 -15.048 1.00 33.21 C ATOM 452 CG PHE A 26 -8.445 9.069 -14.265 1.00 74.21 C ATOM 453 CD1 PHE A 26 -9.359 9.918 -14.868 1.00 14.25 C ATOM 454 CD2 PHE A 26 -8.612 8.752 -12.927 1.00 32.24 C ATOM 455 CE1 PHE A 26 -10.419 10.441 -14.150 1.00 71.51 C ATOM 456 CE2 PHE A 26 -9.670 9.271 -12.204 1.00 72.34 C ATOM 457 CZ PHE A 26 -10.574 10.117 -12.816 1.00 40.05 C ATOM 0 H PHE A 26 -4.984 7.939 -15.765 1.00 11.11 H new ATOM 0 HA PHE A 26 -6.729 10.148 -16.310 1.00 12.33 H new ATOM 0 HB2 PHE A 26 -7.683 7.981 -15.922 1.00 33.21 H new ATOM 0 HB3 PHE A 26 -6.780 7.762 -14.437 1.00 33.21 H new ATOM 0 HD1 PHE A 26 -9.242 10.174 -15.911 1.00 14.25 H new ATOM 0 HD2 PHE A 26 -7.908 8.092 -12.443 1.00 32.24 H new ATOM 0 HE1 PHE A 26 -11.125 11.102 -14.631 1.00 71.51 H new ATOM 0 HE2 PHE A 26 -9.789 9.015 -11.162 1.00 72.34 H new ATOM 0 HZ PHE A 26 -11.401 10.524 -12.253 1.00 40.05 H new