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= -0.197 X(o=-0.2,f=-0.0057) USER MOD Single : A 11 SER OG : rot 90:sc= 0.164 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.071) USER MOD ----------------------------------------------------------------- ATOM 15 N VAL A 2 2.028 -1.540 -3.076 1.00 73.31 N ATOM 16 CA VAL A 2 2.083 -2.811 -3.789 1.00 14.01 C ATOM 17 C VAL A 2 0.711 -3.196 -4.333 1.00 4.31 C ATOM 18 O VAL A 2 0.488 -4.339 -4.732 1.00 43.32 O ATOM 19 CB VAL A 2 2.598 -3.943 -2.880 1.00 0.51 C ATOM 20 CG1 VAL A 2 3.043 -5.135 -3.712 1.00 60.41 C ATOM 21 CG2 VAL A 2 3.734 -3.443 -2.000 1.00 15.24 C ATOM 0 HA VAL A 2 2.776 -2.678 -4.620 1.00 14.01 H new ATOM 0 HB VAL A 2 1.782 -4.266 -2.233 1.00 0.51 H new ATOM 0 HG11 VAL A 2 3.404 -5.925 -3.053 1.00 60.41 H new ATOM 0 HG12 VAL A 2 2.201 -5.506 -4.296 1.00 60.41 H new ATOM 0 HG13 VAL A 2 3.844 -4.830 -4.385 1.00 60.41 H new ATOM 0 HG21 VAL A 2 4.086 -4.255 -1.364 1.00 15.24 H new ATOM 0 HG22 VAL A 2 4.553 -3.092 -2.628 1.00 15.24 H new ATOM 0 HG23 VAL A 2 3.378 -2.623 -1.377 1.00 15.24 H new ATOM 31 N PHE A 3 -0.205 -2.233 -4.346 1.00 70.32 N ATOM 32 CA PHE A 3 -1.556 -2.471 -4.841 1.00 50.01 C ATOM 33 C PHE A 3 -1.803 -1.705 -6.138 1.00 21.15 C ATOM 34 O PHE A 3 -2.732 -2.011 -6.886 1.00 25.25 O ATOM 35 CB PHE A 3 -2.587 -2.060 -3.788 1.00 53.32 C ATOM 36 CG PHE A 3 -3.652 -3.093 -3.556 1.00 60.51 C ATOM 37 CD1 PHE A 3 -3.323 -4.350 -3.073 1.00 41.24 C ATOM 38 CD2 PHE A 3 -4.982 -2.809 -3.821 1.00 41.03 C ATOM 39 CE1 PHE A 3 -4.300 -5.303 -2.858 1.00 72.33 C ATOM 40 CE2 PHE A 3 -5.963 -3.758 -3.608 1.00 35.22 C ATOM 41 CZ PHE A 3 -5.622 -5.007 -3.127 1.00 32.21 C ATOM 0 H PHE A 3 -0.037 -1.281 -4.020 1.00 70.32 H new ATOM 0 HA PHE A 3 -1.660 -3.537 -5.044 1.00 50.01 H new ATOM 0 HB2 PHE A 3 -2.074 -1.861 -2.847 1.00 53.32 H new ATOM 0 HB3 PHE A 3 -3.058 -1.127 -4.097 1.00 53.32 H new ATOM 0 HD1 PHE A 3 -2.291 -4.587 -2.862 1.00 41.24 H new ATOM 0 HD2 PHE A 3 -5.255 -1.835 -4.198 1.00 41.03 H new ATOM 0 HE1 PHE A 3 -4.030 -6.278 -2.480 1.00 72.33 H new ATOM 0 HE2 PHE A 3 -6.996 -3.523 -3.818 1.00 35.22 H new ATOM 0 HZ PHE A 3 -6.388 -5.751 -2.962 1.00 32.21 H new ATOM 51 N VAL A 4 -0.965 -0.706 -6.397 1.00 24.53 N ATOM 52 CA VAL A 4 -1.090 0.104 -7.602 1.00 74.13 C ATOM 53 C VAL A 4 -0.088 -0.333 -8.665 1.00 13.10 C ATOM 54 O VAL A 4 -0.432 -0.467 -9.839 1.00 51.43 O ATOM 55 CB VAL A 4 -0.880 1.599 -7.298 1.00 14.10 C ATOM 56 CG1 VAL A 4 -1.207 2.444 -8.520 1.00 62.10 C ATOM 57 CG2 VAL A 4 -1.724 2.023 -6.105 1.00 52.34 C ATOM 0 H VAL A 4 -0.192 -0.439 -5.788 1.00 24.53 H new ATOM 0 HA VAL A 4 -2.102 -0.044 -7.979 1.00 74.13 H new ATOM 0 HB VAL A 4 0.169 1.757 -7.047 1.00 14.10 H new ATOM 0 HG11 VAL A 4 -1.053 3.497 -8.286 1.00 62.10 H new ATOM 0 HG12 VAL A 4 -0.556 2.157 -9.346 1.00 62.10 H new ATOM 0 HG13 VAL A 4 -2.247 2.284 -8.805 1.00 62.10 H new ATOM 0 HG21 VAL A 4 -1.564 3.082 -5.904 1.00 52.34 H new ATOM 0 HG22 VAL A 4 -2.778 1.851 -6.325 1.00 52.34 H new ATOM 0 HG23 VAL A 4 -1.436 1.440 -5.230 1.00 52.34 H new ATOM 67 N SER A 5 1.153 -0.554 -8.245 1.00 20.45 N ATOM 68 CA SER A 5 2.207 -0.973 -9.161 1.00 21.31 C ATOM 69 C SER A 5 1.905 -2.350 -9.744 1.00 34.31 C ATOM 70 O SER A 5 2.329 -2.675 -10.853 1.00 41.30 O ATOM 71 CB SER A 5 3.557 -0.997 -8.442 1.00 4.20 C ATOM 72 OG SER A 5 4.058 0.316 -8.253 1.00 73.54 O ATOM 0 H SER A 5 1.453 -0.450 -7.276 1.00 20.45 H new ATOM 0 HA SER A 5 2.251 -0.253 -9.978 1.00 21.31 H new ATOM 0 HB2 SER A 5 3.450 -1.491 -7.476 1.00 4.20 H new ATOM 0 HB3 SER A 5 4.271 -1.582 -9.022 1.00 4.20 H new ATOM 0 HG SER A 5 4.921 0.273 -7.790 1.00 73.54 H new ATOM 78 N VAL A 6 1.167 -3.157 -8.988 1.00 22.35 N ATOM 79 CA VAL A 6 0.806 -4.499 -9.428 1.00 72.40 C ATOM 80 C VAL A 6 -0.419 -4.469 -10.335 1.00 40.23 C ATOM 81 O VAL A 6 -0.644 -5.388 -11.123 1.00 41.22 O ATOM 82 CB VAL A 6 0.521 -5.425 -8.231 1.00 22.53 C ATOM 83 CG1 VAL A 6 0.342 -6.862 -8.697 1.00 65.13 C ATOM 84 CG2 VAL A 6 1.638 -5.325 -7.203 1.00 21.12 C ATOM 0 H VAL A 6 0.807 -2.904 -8.068 1.00 22.35 H new ATOM 0 HA VAL A 6 1.658 -4.889 -9.985 1.00 72.40 H new ATOM 0 HB VAL A 6 -0.407 -5.104 -7.759 1.00 22.53 H new ATOM 0 HG11 VAL A 6 0.142 -7.501 -7.837 1.00 65.13 H new ATOM 0 HG12 VAL A 6 -0.495 -6.917 -9.393 1.00 65.13 H new ATOM 0 HG13 VAL A 6 1.251 -7.199 -9.195 1.00 65.13 H new ATOM 0 HG21 VAL A 6 1.420 -5.986 -6.364 1.00 21.12 H new ATOM 0 HG22 VAL A 6 2.582 -5.620 -7.662 1.00 21.12 H new ATOM 0 HG23 VAL A 6 1.713 -4.298 -6.846 1.00 21.12 H new ATOM 94 N TYR A 7 -1.208 -3.406 -10.219 1.00 63.43 N ATOM 95 CA TYR A 7 -2.412 -3.256 -11.028 1.00 23.42 C ATOM 96 C TYR A 7 -2.123 -2.450 -12.290 1.00 52.04 C ATOM 97 O TYR A 7 -2.824 -2.576 -13.296 1.00 24.12 O ATOM 98 CB TYR A 7 -3.515 -2.576 -10.216 1.00 32.11 C ATOM 99 CG TYR A 7 -4.777 -3.401 -10.098 1.00 63.22 C ATOM 100 CD1 TYR A 7 -5.440 -3.858 -11.230 1.00 63.42 C ATOM 101 CD2 TYR A 7 -5.305 -3.724 -8.854 1.00 70.53 C ATOM 102 CE1 TYR A 7 -6.593 -4.612 -11.127 1.00 41.22 C ATOM 103 CE2 TYR A 7 -6.457 -4.479 -8.742 1.00 0.33 C ATOM 104 CZ TYR A 7 -7.097 -4.920 -9.881 1.00 15.41 C ATOM 105 OH TYR A 7 -8.245 -5.671 -9.774 1.00 72.10 O ATOM 0 H TYR A 7 -1.035 -2.636 -9.573 1.00 63.43 H new ATOM 0 HA TYR A 7 -2.748 -4.250 -11.323 1.00 23.42 H new ATOM 0 HB2 TYR A 7 -3.138 -2.360 -9.217 1.00 32.11 H new ATOM 0 HB3 TYR A 7 -3.758 -1.620 -10.679 1.00 32.11 H new ATOM 0 HD1 TYR A 7 -5.047 -3.620 -12.207 1.00 63.42 H new ATOM 0 HD2 TYR A 7 -4.807 -3.379 -7.960 1.00 70.53 H new ATOM 0 HE1 TYR A 7 -7.097 -4.958 -12.017 1.00 41.22 H new ATOM 0 HE2 TYR A 7 -6.854 -4.722 -7.768 1.00 0.33 H new ATOM 0 HH TYR A 7 -8.465 -5.799 -8.828 1.00 72.10 H new ATOM 115 N LEU A 8 -1.086 -1.621 -12.231 1.00 75.50 N ATOM 116 CA LEU A 8 -0.703 -0.794 -13.369 1.00 44.42 C ATOM 117 C LEU A 8 0.377 -1.478 -14.201 1.00 71.52 C ATOM 118 O LEU A 8 0.743 -1.001 -15.274 1.00 65.21 O ATOM 119 CB LEU A 8 -0.203 0.570 -12.888 1.00 31.22 C ATOM 120 CG LEU A 8 -1.214 1.715 -12.950 1.00 52.22 C ATOM 121 CD1 LEU A 8 -1.103 2.594 -11.714 1.00 24.32 C ATOM 122 CD2 LEU A 8 -1.009 2.540 -14.213 1.00 22.43 C ATOM 0 H LEU A 8 -0.496 -1.504 -11.407 1.00 75.50 H new ATOM 0 HA LEU A 8 -1.584 -0.652 -13.996 1.00 44.42 H new ATOM 0 HB2 LEU A 8 0.137 0.467 -11.857 1.00 31.22 H new ATOM 0 HB3 LEU A 8 0.666 0.847 -13.484 1.00 31.22 H new ATOM 0 HG LEU A 8 -2.216 1.287 -12.977 1.00 52.22 H new ATOM 0 HD11 LEU A 8 -1.830 3.403 -11.777 1.00 24.32 H new ATOM 0 HD12 LEU A 8 -1.300 1.997 -10.824 1.00 24.32 H new ATOM 0 HD13 LEU A 8 -0.098 3.013 -11.654 1.00 24.32 H new ATOM 0 HD21 LEU A 8 -1.737 3.350 -14.240 1.00 22.43 H new ATOM 0 HD22 LEU A 8 -0.002 2.957 -14.216 1.00 22.43 H new ATOM 0 HD23 LEU A 8 -1.141 1.904 -15.088 1.00 22.43 H new ATOM 134 N ASN A 9 0.880 -2.601 -13.699 1.00 63.42 N ATOM 135 CA ASN A 9 1.917 -3.353 -14.397 1.00 72.52 C ATOM 136 C ASN A 9 1.307 -4.484 -15.221 1.00 3.20 C ATOM 137 O ASN A 9 1.561 -4.598 -16.420 1.00 60.02 O ATOM 138 CB ASN A 9 2.924 -3.923 -13.396 1.00 45.34 C ATOM 139 CG ASN A 9 3.750 -5.051 -13.985 1.00 54.20 C ATOM 140 OD1 ASN A 9 3.907 -6.106 -13.371 1.00 15.14 O ATOM 141 ND2 ASN A 9 4.282 -4.832 -15.182 1.00 31.12 N ATOM 0 H ASN A 9 0.587 -3.010 -12.812 1.00 63.42 H new ATOM 0 HA ASN A 9 2.433 -2.671 -15.073 1.00 72.52 H new ATOM 0 HB2 ASN A 9 3.588 -3.127 -13.060 1.00 45.34 H new ATOM 0 HB3 ASN A 9 2.392 -4.287 -12.517 1.00 45.34 H new ATOM 0 HD21 ASN A 9 4.847 -5.554 -15.629 1.00 31.12 H new ATOM 0 HD22 ASN A 9 4.125 -3.942 -15.655 1.00 31.12 H new ATOM 148 N ARG A 10 0.502 -5.316 -14.569 1.00 22.10 N ATOM 149 CA ARG A 10 -0.143 -6.438 -15.241 1.00 12.25 C ATOM 150 C ARG A 10 -1.196 -5.946 -16.229 1.00 75.52 C ATOM 151 O ARG A 10 -1.632 -6.690 -17.108 1.00 35.33 O ATOM 152 CB ARG A 10 -0.788 -7.372 -14.215 1.00 3.34 C ATOM 153 CG ARG A 10 -0.250 -8.793 -14.262 1.00 41.40 C ATOM 154 CD ARG A 10 -0.698 -9.598 -13.053 1.00 23.44 C ATOM 155 NE ARG A 10 -0.197 -10.970 -13.093 1.00 10.33 N ATOM 156 CZ ARG A 10 -0.402 -11.856 -12.124 1.00 50.53 C ATOM 157 NH1 ARG A 10 -1.094 -11.516 -11.046 1.00 55.50 N ATOM 158 NH2 ARG A 10 0.086 -13.085 -12.234 1.00 13.33 N ATOM 0 H ARG A 10 0.281 -5.235 -13.577 1.00 22.10 H new ATOM 0 HA ARG A 10 0.620 -6.987 -15.792 1.00 12.25 H new ATOM 0 HB2 ARG A 10 -0.630 -6.965 -13.216 1.00 3.34 H new ATOM 0 HB3 ARG A 10 -1.865 -7.394 -14.383 1.00 3.34 H new ATOM 0 HG2 ARG A 10 -0.592 -9.283 -15.174 1.00 41.40 H new ATOM 0 HG3 ARG A 10 0.839 -8.770 -14.302 1.00 41.40 H new ATOM 0 HD2 ARG A 10 -0.348 -9.111 -12.143 1.00 23.44 H new ATOM 0 HD3 ARG A 10 -1.787 -9.611 -13.009 1.00 23.44 H new ATOM 0 HE ARG A 10 0.339 -11.264 -13.909 1.00 10.33 H new ATOM 0 HH11 ARG A 10 -1.471 -10.572 -10.959 1.00 55.50 H new ATOM 0 HH12 ARG A 10 -1.250 -12.198 -10.304 1.00 55.50 H new ATOM 0 HH21 ARG A 10 0.619 -13.350 -13.063 1.00 13.33 H new ATOM 0 HH22 ARG A 10 -0.072 -13.765 -11.490 1.00 13.33 H new ATOM 172 N SER A 11 -1.601 -4.689 -16.079 1.00 31.31 N ATOM 173 CA SER A 11 -2.606 -4.100 -16.955 1.00 53.25 C ATOM 174 C SER A 11 -2.038 -3.864 -18.352 1.00 13.43 C ATOM 175 O SER A 11 -2.771 -3.870 -19.341 1.00 11.12 O ATOM 176 CB SER A 11 -3.114 -2.781 -16.369 1.00 74.15 C ATOM 177 OG SER A 11 -4.182 -3.003 -15.464 1.00 41.04 O ATOM 0 H SER A 11 -1.248 -4.059 -15.359 1.00 31.31 H new ATOM 0 HA SER A 11 -3.439 -4.799 -17.034 1.00 53.25 H new ATOM 0 HB2 SER A 11 -2.299 -2.269 -15.857 1.00 74.15 H new ATOM 0 HB3 SER A 11 -3.446 -2.125 -17.174 1.00 74.15 H new ATOM 0 HG SER A 11 -3.825 -3.124 -14.560 1.00 41.04 H new ATOM 183 N TRP A 12 -0.729 -3.656 -18.423 1.00 4.51 N ATOM 184 CA TRP A 12 -0.061 -3.417 -19.698 1.00 10.04 C ATOM 185 C TRP A 12 -0.428 -4.493 -20.714 1.00 2.21 C ATOM 186 O TRP A 12 -0.742 -4.191 -21.866 1.00 65.12 O ATOM 187 CB TRP A 12 1.456 -3.378 -19.503 1.00 14.31 C ATOM 188 CG TRP A 12 2.072 -2.072 -19.905 1.00 24.12 C ATOM 189 CD1 TRP A 12 2.888 -1.847 -20.976 1.00 44.34 C ATOM 190 CD2 TRP A 12 1.924 -0.813 -19.239 1.00 70.30 C ATOM 191 NE1 TRP A 12 3.256 -0.523 -21.017 1.00 23.41 N ATOM 192 CE2 TRP A 12 2.677 0.132 -19.963 1.00 22.13 C ATOM 193 CE3 TRP A 12 1.227 -0.392 -18.104 1.00 33.14 C ATOM 194 CZ2 TRP A 12 2.752 1.470 -19.585 1.00 51.03 C ATOM 195 CZ3 TRP A 12 1.302 0.936 -17.730 1.00 42.23 C ATOM 196 CH2 TRP A 12 2.059 1.855 -18.469 1.00 65.35 C ATOM 0 H TRP A 12 -0.108 -3.648 -17.614 1.00 4.51 H new ATOM 0 HA TRP A 12 -0.396 -2.453 -20.081 1.00 10.04 H new ATOM 0 HB2 TRP A 12 1.686 -3.573 -18.456 1.00 14.31 H new ATOM 0 HB3 TRP A 12 1.911 -4.180 -20.084 1.00 14.31 H new ATOM 0 HD1 TRP A 12 3.199 -2.599 -21.687 1.00 44.34 H new ATOM 0 HE1 TRP A 12 3.862 -0.098 -21.719 1.00 23.41 H new ATOM 0 HE3 TRP A 12 0.640 -1.092 -17.529 1.00 33.14 H new ATOM 0 HZ2 TRP A 12 3.336 2.179 -20.152 1.00 51.03 H new ATOM 0 HZ3 TRP A 12 0.768 1.271 -16.853 1.00 42.23 H new ATOM 0 HH2 TRP A 12 2.096 2.887 -18.152 1.00 65.35 H new ATOM 207 N LEU A 13 -0.387 -5.748 -20.281 1.00 2.00 N ATOM 208 CA LEU A 13 -0.716 -6.870 -21.154 1.00 44.51 C ATOM 209 C LEU A 13 -2.050 -7.494 -20.759 1.00 70.02 C ATOM 210 O LEU A 13 -2.567 -8.369 -21.453 1.00 21.05 O ATOM 211 CB LEU A 13 0.390 -7.925 -21.100 1.00 3.13 C ATOM 212 CG LEU A 13 0.637 -8.569 -19.735 1.00 71.10 C ATOM 213 CD1 LEU A 13 0.797 -10.075 -19.877 1.00 11.24 C ATOM 214 CD2 LEU A 13 1.864 -7.961 -19.072 1.00 11.41 C ATOM 0 H LEU A 13 -0.129 -6.015 -19.331 1.00 2.00 H new ATOM 0 HA LEU A 13 -0.800 -6.493 -22.173 1.00 44.51 H new ATOM 0 HB2 LEU A 13 0.148 -8.713 -21.813 1.00 3.13 H new ATOM 0 HB3 LEU A 13 1.320 -7.466 -21.436 1.00 3.13 H new ATOM 0 HG LEU A 13 -0.228 -8.374 -19.101 1.00 71.10 H new ATOM 0 HD11 LEU A 13 0.972 -10.516 -18.896 1.00 11.24 H new ATOM 0 HD12 LEU A 13 -0.110 -10.498 -20.309 1.00 11.24 H new ATOM 0 HD13 LEU A 13 1.644 -10.291 -20.528 1.00 11.24 H new ATOM 0 HD21 LEU A 13 2.024 -8.431 -18.102 1.00 11.41 H new ATOM 0 HD22 LEU A 13 2.737 -8.125 -19.703 1.00 11.41 H new ATOM 0 HD23 LEU A 13 1.711 -6.891 -18.935 1.00 11.41 H new ATOM 226 N GLY A 14 -2.604 -7.036 -19.641 1.00 32.14 N ATOM 227 CA GLY A 14 -3.875 -7.560 -19.174 1.00 3.41 C ATOM 228 C GLY A 14 -5.055 -6.960 -19.912 1.00 11.42 C ATOM 229 O GLY A 14 -6.144 -7.534 -19.928 1.00 34.55 O ATOM 0 H GLY A 14 -2.196 -6.312 -19.050 1.00 32.14 H new ATOM 0 HA2 GLY A 14 -3.886 -8.643 -19.297 1.00 3.41 H new ATOM 0 HA3 GLY A 14 -3.977 -7.360 -18.107 1.00 3.41 H new ATOM 233 N LEU A 15 -4.841 -5.800 -20.523 1.00 61.04 N ATOM 234 CA LEU A 15 -5.897 -5.120 -21.266 1.00 22.03 C ATOM 235 C LEU A 15 -5.333 -4.423 -22.499 1.00 44.54 C ATOM 236 O LEU A 15 -5.825 -3.371 -22.910 1.00 21.42 O ATOM 237 CB LEU A 15 -6.604 -4.102 -20.369 1.00 24.22 C ATOM 238 CG LEU A 15 -8.070 -4.394 -20.049 1.00 52.42 C ATOM 239 CD1 LEU A 15 -8.868 -4.582 -21.330 1.00 14.30 C ATOM 240 CD2 LEU A 15 -8.188 -5.623 -19.160 1.00 13.44 C ATOM 0 H LEU A 15 -3.946 -5.310 -20.519 1.00 61.04 H new ATOM 0 HA LEU A 15 -6.618 -5.869 -21.593 1.00 22.03 H new ATOM 0 HB2 LEU A 15 -6.055 -4.032 -19.430 1.00 24.22 H new ATOM 0 HB3 LEU A 15 -6.545 -3.124 -20.847 1.00 24.22 H new ATOM 0 HG LEU A 15 -8.481 -3.540 -19.510 1.00 52.42 H new ATOM 0 HD11 LEU A 15 -9.909 -4.789 -21.083 1.00 14.30 H new ATOM 0 HD12 LEU A 15 -8.811 -3.674 -21.931 1.00 14.30 H new ATOM 0 HD13 LEU A 15 -8.456 -5.418 -21.896 1.00 14.30 H new ATOM 0 HD21 LEU A 15 -9.239 -5.815 -18.943 1.00 13.44 H new ATOM 0 HD22 LEU A 15 -7.760 -6.485 -19.672 1.00 13.44 H new ATOM 0 HD23 LEU A 15 -7.650 -5.451 -18.228 1.00 13.44 H new ATOM 252 N ARG A 16 -4.299 -5.016 -23.087 1.00 41.33 N ATOM 253 CA ARG A 16 -3.669 -4.452 -24.275 1.00 5.12 C ATOM 254 C ARG A 16 -3.353 -2.973 -24.072 1.00 45.23 C ATOM 255 O ARG A 16 -3.561 -2.154 -24.968 1.00 62.42 O ATOM 256 CB ARG A 16 -4.577 -4.628 -25.493 1.00 31.11 C ATOM 257 CG ARG A 16 -5.160 -6.026 -25.621 1.00 0.02 C ATOM 258 CD ARG A 16 -5.203 -6.481 -27.071 1.00 54.12 C ATOM 259 NE ARG A 16 -5.466 -7.913 -27.188 1.00 43.22 N ATOM 260 CZ ARG A 16 -5.835 -8.502 -28.320 1.00 22.31 C ATOM 261 NH1 ARG A 16 -5.984 -7.787 -29.426 1.00 41.30 N ATOM 262 NH2 ARG A 16 -6.055 -9.811 -28.347 1.00 11.53 N ATOM 0 H ARG A 16 -3.880 -5.887 -22.760 1.00 41.33 H new ATOM 0 HA ARG A 16 -2.734 -4.986 -24.448 1.00 5.12 H new ATOM 0 HB2 ARG A 16 -5.393 -3.907 -25.435 1.00 31.11 H new ATOM 0 HB3 ARG A 16 -4.010 -4.396 -26.395 1.00 31.11 H new ATOM 0 HG2 ARG A 16 -4.562 -6.726 -25.037 1.00 0.02 H new ATOM 0 HG3 ARG A 16 -6.167 -6.041 -25.204 1.00 0.02 H new ATOM 0 HD2 ARG A 16 -5.976 -5.926 -27.602 1.00 54.12 H new ATOM 0 HD3 ARG A 16 -4.254 -6.246 -27.553 1.00 54.12 H new ATOM 0 HE ARG A 16 -5.361 -8.492 -26.355 1.00 43.22 H new ATOM 0 HH11 ARG A 16 -5.815 -6.781 -29.410 1.00 41.30 H new ATOM 0 HH12 ARG A 16 -6.267 -8.243 -30.293 1.00 41.30 H new ATOM 0 HH21 ARG A 16 -5.941 -10.365 -27.498 1.00 11.53 H new ATOM 0 HH22 ARG A 16 -6.338 -10.263 -29.217 1.00 11.53 H new ATOM 276 N PHE A 17 -2.849 -2.637 -22.889 1.00 72.31 N ATOM 277 CA PHE A 17 -2.506 -1.257 -22.568 1.00 42.10 C ATOM 278 C PHE A 17 -3.757 -0.386 -22.502 1.00 33.41 C ATOM 279 O PHE A 17 -3.792 0.714 -23.055 1.00 74.41 O ATOM 280 CB PHE A 17 -1.535 -0.695 -23.609 1.00 23.34 C ATOM 281 CG PHE A 17 -0.558 -1.712 -24.127 1.00 2.31 C ATOM 282 CD1 PHE A 17 0.506 -2.131 -23.344 1.00 60.35 C ATOM 283 CD2 PHE A 17 -0.704 -2.248 -25.396 1.00 45.11 C ATOM 284 CE1 PHE A 17 1.407 -3.066 -23.819 1.00 53.24 C ATOM 285 CE2 PHE A 17 0.194 -3.183 -25.876 1.00 71.12 C ATOM 286 CZ PHE A 17 1.250 -3.593 -25.086 1.00 72.32 C ATOM 0 H PHE A 17 -2.669 -3.302 -22.137 1.00 72.31 H new ATOM 0 HA PHE A 17 -2.026 -1.247 -21.590 1.00 42.10 H new ATOM 0 HB2 PHE A 17 -2.105 -0.291 -24.446 1.00 23.34 H new ATOM 0 HB3 PHE A 17 -0.984 0.136 -23.169 1.00 23.34 H new ATOM 0 HD1 PHE A 17 0.633 -1.723 -22.352 1.00 60.35 H new ATOM 0 HD2 PHE A 17 -1.529 -1.932 -26.017 1.00 45.11 H new ATOM 0 HE1 PHE A 17 2.233 -3.384 -23.200 1.00 53.24 H new ATOM 0 HE2 PHE A 17 0.070 -3.592 -26.868 1.00 71.12 H new ATOM 0 HZ PHE A 17 1.952 -4.325 -25.458 1.00 72.32 H new ATOM 296 N LEU A 18 -4.783 -0.887 -21.822 1.00 11.40 N ATOM 297 CA LEU A 18 -6.038 -0.156 -21.683 1.00 10.11 C ATOM 298 C LEU A 18 -6.413 0.007 -20.214 1.00 35.25 C ATOM 299 O LEU A 18 -6.956 1.036 -19.812 1.00 15.03 O ATOM 300 CB LEU A 18 -7.159 -0.881 -22.430 1.00 64.02 C ATOM 301 CG LEU A 18 -8.356 -0.023 -22.841 1.00 61.21 C ATOM 302 CD1 LEU A 18 -8.863 -0.437 -24.214 1.00 31.22 C ATOM 303 CD2 LEU A 18 -9.467 -0.127 -21.806 1.00 63.23 C ATOM 0 H LEU A 18 -4.770 -1.796 -21.359 1.00 11.40 H new ATOM 0 HA LEU A 18 -5.903 0.835 -22.117 1.00 10.11 H new ATOM 0 HB2 LEU A 18 -6.737 -1.334 -23.327 1.00 64.02 H new ATOM 0 HB3 LEU A 18 -7.520 -1.695 -21.802 1.00 64.02 H new ATOM 0 HG LEU A 18 -8.033 1.017 -22.894 1.00 61.21 H new ATOM 0 HD11 LEU A 18 -9.715 0.184 -24.490 1.00 31.22 H new ATOM 0 HD12 LEU A 18 -8.068 -0.310 -24.949 1.00 31.22 H new ATOM 0 HD13 LEU A 18 -9.170 -1.483 -24.188 1.00 31.22 H new ATOM 0 HD21 LEU A 18 -10.311 0.490 -22.115 1.00 63.23 H new ATOM 0 HD22 LEU A 18 -9.789 -1.165 -21.720 1.00 63.23 H new ATOM 0 HD23 LEU A 18 -9.098 0.219 -20.840 1.00 63.23 H new ATOM 315 N ARG A 19 -6.119 -1.015 -19.416 1.00 44.32 N ATOM 316 CA ARG A 19 -6.424 -0.985 -17.991 1.00 13.50 C ATOM 317 C ARG A 19 -5.383 -0.171 -17.229 1.00 3.43 C ATOM 318 O ARG A 19 -5.610 0.235 -16.089 1.00 41.03 O ATOM 319 CB ARG A 19 -6.486 -2.407 -17.431 1.00 1.44 C ATOM 320 CG ARG A 19 -7.060 -2.483 -16.025 1.00 64.22 C ATOM 321 CD ARG A 19 -8.506 -2.952 -16.039 1.00 31.32 C ATOM 322 NE ARG A 19 -9.383 -2.042 -15.307 1.00 75.51 N ATOM 323 CZ ARG A 19 -9.492 -2.032 -13.983 1.00 43.22 C ATOM 324 NH1 ARG A 19 -8.781 -2.877 -13.250 1.00 21.32 N ATOM 325 NH2 ARG A 19 -10.312 -1.174 -13.390 1.00 41.33 N ATOM 0 H ARG A 19 -5.670 -1.874 -19.733 1.00 44.32 H new ATOM 0 HA ARG A 19 -7.396 -0.509 -17.863 1.00 13.50 H new ATOM 0 HB2 ARG A 19 -7.091 -3.024 -18.095 1.00 1.44 H new ATOM 0 HB3 ARG A 19 -5.482 -2.831 -17.428 1.00 1.44 H new ATOM 0 HG2 ARG A 19 -6.461 -3.166 -15.422 1.00 64.22 H new ATOM 0 HG3 ARG A 19 -6.999 -1.503 -15.552 1.00 64.22 H new ATOM 0 HD2 ARG A 19 -8.850 -3.036 -17.070 1.00 31.32 H new ATOM 0 HD3 ARG A 19 -8.569 -3.948 -15.600 1.00 31.32 H new ATOM 0 HE ARG A 19 -9.943 -1.378 -15.842 1.00 75.51 H new ATOM 0 HH11 ARG A 19 -8.148 -3.537 -13.702 1.00 21.32 H new ATOM 0 HH12 ARG A 19 -8.867 -2.867 -12.234 1.00 21.32 H new ATOM 0 HH21 ARG A 19 -10.860 -0.521 -13.951 1.00 41.33 H new ATOM 0 HH22 ARG A 19 -10.395 -1.167 -12.373 1.00 41.33 H new ATOM 339 N ALA A 20 -4.240 0.064 -17.866 1.00 31.53 N ATOM 340 CA ALA A 20 -3.165 0.830 -17.249 1.00 24.33 C ATOM 341 C ALA A 20 -3.081 2.233 -17.840 1.00 21.21 C ATOM 342 O ALA A 20 -2.864 3.209 -17.120 1.00 73.05 O ATOM 343 CB ALA A 20 -1.837 0.105 -17.415 1.00 73.32 C ATOM 0 H ALA A 20 -4.035 -0.266 -18.809 1.00 31.53 H new ATOM 0 HA ALA A 20 -3.384 0.925 -16.186 1.00 24.33 H new ATOM 0 HB1 ALA A 20 -1.043 0.689 -16.949 1.00 73.32 H new ATOM 0 HB2 ALA A 20 -1.895 -0.874 -16.939 1.00 73.32 H new ATOM 0 HB3 ALA A 20 -1.621 -0.020 -18.476 1.00 73.32 H new ATOM 349 N LEU A 21 -3.253 2.327 -19.154 1.00 10.33 N ATOM 350 CA LEU A 21 -3.196 3.612 -19.842 1.00 53.14 C ATOM 351 C LEU A 21 -4.262 4.564 -19.308 1.00 25.03 C ATOM 352 O LEU A 21 -4.169 5.779 -19.486 1.00 25.50 O ATOM 353 CB LEU A 21 -3.382 3.415 -21.348 1.00 21.31 C ATOM 354 CG LEU A 21 -2.734 4.468 -22.248 1.00 20.52 C ATOM 355 CD1 LEU A 21 -1.459 3.923 -22.873 1.00 51.44 C ATOM 356 CD2 LEU A 21 -3.708 4.920 -23.326 1.00 11.34 C ATOM 0 H LEU A 21 -3.433 1.529 -19.764 1.00 10.33 H new ATOM 0 HA LEU A 21 -2.216 4.052 -19.657 1.00 53.14 H new ATOM 0 HB2 LEU A 21 -2.981 2.438 -21.619 1.00 21.31 H new ATOM 0 HB3 LEU A 21 -4.451 3.391 -21.562 1.00 21.31 H new ATOM 0 HG LEU A 21 -2.474 5.332 -21.636 1.00 20.52 H new ATOM 0 HD11 LEU A 21 -1.011 4.686 -23.510 1.00 51.44 H new ATOM 0 HD12 LEU A 21 -0.756 3.649 -22.086 1.00 51.44 H new ATOM 0 HD13 LEU A 21 -1.694 3.043 -23.471 1.00 51.44 H new ATOM 0 HD21 LEU A 21 -3.230 5.669 -23.957 1.00 11.34 H new ATOM 0 HD22 LEU A 21 -3.999 4.064 -23.935 1.00 11.34 H new ATOM 0 HD23 LEU A 21 -4.594 5.351 -22.859 1.00 11.34 H new ATOM 368 N ARG A 22 -5.272 4.004 -18.650 1.00 4.21 N ATOM 369 CA ARG A 22 -6.354 4.803 -18.088 1.00 41.31 C ATOM 370 C ARG A 22 -6.114 5.079 -16.607 1.00 21.44 C ATOM 371 O ARG A 22 -6.857 5.831 -15.976 1.00 11.44 O ATOM 372 CB ARG A 22 -7.694 4.089 -18.275 1.00 23.25 C ATOM 373 CG ARG A 22 -8.343 4.354 -19.623 1.00 64.42 C ATOM 374 CD ARG A 22 -8.707 5.821 -19.788 1.00 24.12 C ATOM 375 NE ARG A 22 -7.693 6.555 -20.540 1.00 51.25 N ATOM 376 CZ ARG A 22 -7.897 7.756 -21.070 1.00 13.44 C ATOM 377 NH1 ARG A 22 -9.072 8.356 -20.929 1.00 24.44 N ATOM 378 NH2 ARG A 22 -6.925 8.361 -21.741 1.00 34.10 N ATOM 0 H ARG A 22 -5.363 3.000 -18.493 1.00 4.21 H new ATOM 0 HA ARG A 22 -6.381 5.756 -18.617 1.00 41.31 H new ATOM 0 HB2 ARG A 22 -7.543 3.016 -18.159 1.00 23.25 H new ATOM 0 HB3 ARG A 22 -8.376 4.403 -17.485 1.00 23.25 H new ATOM 0 HG2 ARG A 22 -7.663 4.055 -20.420 1.00 64.42 H new ATOM 0 HG3 ARG A 22 -9.240 3.742 -19.723 1.00 64.42 H new ATOM 0 HD2 ARG A 22 -9.666 5.901 -20.299 1.00 24.12 H new ATOM 0 HD3 ARG A 22 -8.830 6.277 -18.806 1.00 24.12 H new ATOM 0 HE ARG A 22 -6.778 6.122 -20.665 1.00 51.25 H new ATOM 0 HH11 ARG A 22 -9.821 7.895 -20.413 1.00 24.44 H new ATOM 0 HH12 ARG A 22 -9.226 9.278 -21.337 1.00 24.44 H new ATOM 0 HH21 ARG A 22 -6.020 7.904 -21.850 1.00 34.10 H new ATOM 0 HH22 ARG A 22 -7.083 9.283 -22.147 1.00 34.10 H new ATOM 392 N LEU A 23 -5.072 4.464 -16.057 1.00 72.12 N ATOM 393 CA LEU A 23 -4.734 4.642 -14.649 1.00 41.04 C ATOM 394 C LEU A 23 -3.442 5.438 -14.496 1.00 41.23 C ATOM 395 O LEU A 23 -3.177 6.012 -13.440 1.00 4.23 O ATOM 396 CB LEU A 23 -4.593 3.283 -13.962 1.00 70.54 C ATOM 397 CG LEU A 23 -5.123 3.196 -12.531 1.00 31.22 C ATOM 398 CD1 LEU A 23 -4.306 4.083 -11.604 1.00 70.24 C ATOM 399 CD2 LEU A 23 -6.594 3.583 -12.482 1.00 71.44 C ATOM 0 H LEU A 23 -4.447 3.838 -16.565 1.00 72.12 H new ATOM 0 HA LEU A 23 -5.542 5.200 -14.175 1.00 41.04 H new ATOM 0 HB2 LEU A 23 -5.111 2.538 -14.566 1.00 70.54 H new ATOM 0 HB3 LEU A 23 -3.538 3.010 -13.954 1.00 70.54 H new ATOM 0 HG LEU A 23 -5.028 2.165 -12.191 1.00 31.22 H new ATOM 0 HD11 LEU A 23 -4.698 4.008 -10.590 1.00 70.24 H new ATOM 0 HD12 LEU A 23 -3.265 3.760 -11.615 1.00 70.24 H new ATOM 0 HD13 LEU A 23 -4.369 5.117 -11.942 1.00 70.24 H new ATOM 0 HD21 LEU A 23 -6.954 3.515 -11.455 1.00 71.44 H new ATOM 0 HD22 LEU A 23 -6.714 4.605 -12.842 1.00 71.44 H new ATOM 0 HD23 LEU A 23 -7.169 2.906 -13.114 1.00 71.44 H new ATOM 411 N ILE A 24 -2.643 5.470 -15.558 1.00 34.01 N ATOM 412 CA ILE A 24 -1.381 6.199 -15.542 1.00 72.31 C ATOM 413 C ILE A 24 -1.523 7.558 -16.219 1.00 64.21 C ATOM 414 O ILE A 24 -0.665 8.428 -16.071 1.00 23.42 O ATOM 415 CB ILE A 24 -0.263 5.403 -16.241 1.00 51.34 C ATOM 416 CG1 ILE A 24 1.106 5.989 -15.890 1.00 20.03 C ATOM 417 CG2 ILE A 24 -0.475 5.405 -17.748 1.00 23.10 C ATOM 418 CD1 ILE A 24 1.913 5.118 -14.953 1.00 22.13 C ATOM 0 H ILE A 24 -2.848 5.000 -16.440 1.00 34.01 H new ATOM 0 HA ILE A 24 -1.113 6.344 -14.496 1.00 72.31 H new ATOM 0 HB ILE A 24 -0.297 4.372 -15.890 1.00 51.34 H new ATOM 0 HG12 ILE A 24 1.673 6.143 -16.808 1.00 20.03 H new ATOM 0 HG13 ILE A 24 0.967 6.969 -15.433 1.00 20.03 H new ATOM 0 HG21 ILE A 24 0.323 4.839 -18.228 1.00 23.10 H new ATOM 0 HG22 ILE A 24 -1.436 4.947 -17.981 1.00 23.10 H new ATOM 0 HG23 ILE A 24 -0.464 6.431 -18.116 1.00 23.10 H new ATOM 0 HD11 ILE A 24 2.871 5.595 -14.747 1.00 22.13 H new ATOM 0 HD12 ILE A 24 1.367 4.984 -14.019 1.00 22.13 H new ATOM 0 HD13 ILE A 24 2.084 4.146 -15.416 1.00 22.13 H new ATOM 430 N GLN A 25 -2.612 7.733 -16.961 1.00 24.14 N ATOM 431 CA GLN A 25 -2.866 8.987 -17.659 1.00 43.25 C ATOM 432 C GLN A 25 -4.033 9.737 -17.025 1.00 64.14 C ATOM 433 O GLN A 25 -4.251 10.916 -17.304 1.00 11.22 O ATOM 434 CB GLN A 25 -3.157 8.722 -19.137 1.00 72.15 C ATOM 435 CG GLN A 25 -3.066 9.965 -20.008 1.00 64.42 C ATOM 436 CD GLN A 25 -2.499 9.673 -21.384 1.00 34.11 C ATOM 437 OE1 GLN A 25 -1.374 9.191 -21.515 1.00 71.42 O ATOM 438 NE2 GLN A 25 -3.278 9.964 -22.419 1.00 54.40 N ATOM 0 H GLN A 25 -3.332 7.023 -17.094 1.00 24.14 H new ATOM 0 HA GLN A 25 -1.973 9.607 -17.577 1.00 43.25 H new ATOM 0 HB2 GLN A 25 -2.455 7.976 -19.509 1.00 72.15 H new ATOM 0 HB3 GLN A 25 -4.155 8.295 -19.231 1.00 72.15 H new ATOM 0 HG2 GLN A 25 -4.058 10.404 -20.114 1.00 64.42 H new ATOM 0 HG3 GLN A 25 -2.441 10.707 -19.511 1.00 64.42 H new ATOM 0 HE21 GLN A 25 -4.204 10.363 -22.264 1.00 54.40 H new ATOM 0 HE22 GLN A 25 -2.950 9.789 -23.369 1.00 54.40 H new ATOM 447 N PHE A 26 -4.780 9.045 -16.172 1.00 11.12 N ATOM 448 CA PHE A 26 -5.926 9.645 -15.499 1.00 12.11 C ATOM 449 C PHE A 26 -5.476 10.511 -14.326 1.00 51.41 C ATOM 450 O PHE A 26 -6.139 11.485 -13.969 1.00 54.01 O ATOM 451 CB PHE A 26 -6.883 8.557 -15.006 1.00 45.03 C ATOM 452 CG PHE A 26 -7.985 9.080 -14.130 1.00 61.51 C ATOM 453 CD1 PHE A 26 -9.067 9.749 -14.680 1.00 24.41 C ATOM 454 CD2 PHE A 26 -7.940 8.901 -12.757 1.00 2.32 C ATOM 455 CE1 PHE A 26 -10.082 10.231 -13.876 1.00 2.03 C ATOM 456 CE2 PHE A 26 -8.952 9.381 -11.948 1.00 14.24 C ATOM 457 CZ PHE A 26 -10.025 10.046 -12.508 1.00 53.01 C ATOM 0 H PHE A 26 -4.613 8.068 -15.930 1.00 11.12 H new ATOM 0 HA PHE A 26 -6.446 10.278 -16.218 1.00 12.11 H new ATOM 0 HB2 PHE A 26 -7.322 8.053 -15.867 1.00 45.03 H new ATOM 0 HB3 PHE A 26 -6.315 7.808 -14.454 1.00 45.03 H new ATOM 0 HD1 PHE A 26 -9.117 9.895 -15.749 1.00 24.41 H new ATOM 0 HD2 PHE A 26 -7.104 8.380 -12.314 1.00 2.32 H new ATOM 0 HE1 PHE A 26 -10.919 10.752 -14.317 1.00 2.03 H new ATOM 0 HE2 PHE A 26 -8.904 9.236 -10.879 1.00 14.24 H new ATOM 0 HZ PHE A 26 -10.818 10.421 -11.878 1.00 53.01 H new