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=-0.049) USER MOD Single : A 11 SER OG : rot -89:sc= -3.04! USER MOD Single : A 25 GLN : amide:sc= -0.142 X(o=-0.14,f=-0.0074) USER MOD ----------------------------------------------------------------- ATOM 15 N VAL A 2 2.122 -1.181 -3.111 1.00 10.30 N ATOM 16 CA VAL A 2 2.310 -2.207 -4.130 1.00 0.52 C ATOM 17 C VAL A 2 0.982 -2.596 -4.769 1.00 30.30 C ATOM 18 O VAL A 2 0.947 -3.121 -5.882 1.00 72.21 O ATOM 19 CB VAL A 2 2.974 -3.466 -3.542 1.00 74.21 C ATOM 20 CG1 VAL A 2 4.468 -3.248 -3.361 1.00 50.40 C ATOM 21 CG2 VAL A 2 2.318 -3.847 -2.223 1.00 44.11 C ATOM 0 HA VAL A 2 2.965 -1.782 -4.891 1.00 0.52 H new ATOM 0 HB VAL A 2 2.835 -4.290 -4.242 1.00 74.21 H new ATOM 0 HG11 VAL A 2 4.919 -4.149 -2.945 1.00 50.40 H new ATOM 0 HG12 VAL A 2 4.923 -3.027 -4.327 1.00 50.40 H new ATOM 0 HG13 VAL A 2 4.634 -2.412 -2.682 1.00 50.40 H new ATOM 0 HG21 VAL A 2 2.799 -4.739 -1.821 1.00 44.11 H new ATOM 0 HG22 VAL A 2 2.424 -3.026 -1.513 1.00 44.11 H new ATOM 0 HG23 VAL A 2 1.260 -4.049 -2.388 1.00 44.11 H new ATOM 31 N PHE A 3 -0.110 -2.335 -4.058 1.00 22.53 N ATOM 32 CA PHE A 3 -1.442 -2.659 -4.555 1.00 62.31 C ATOM 33 C PHE A 3 -1.711 -1.960 -5.885 1.00 24.44 C ATOM 34 O PHE A 3 -2.499 -2.437 -6.701 1.00 61.13 O ATOM 35 CB PHE A 3 -2.504 -2.256 -3.530 1.00 70.32 C ATOM 36 CG PHE A 3 -3.339 -3.408 -3.048 1.00 51.11 C ATOM 37 CD1 PHE A 3 -4.331 -3.946 -3.852 1.00 64.44 C ATOM 38 CD2 PHE A 3 -3.132 -3.952 -1.791 1.00 34.22 C ATOM 39 CE1 PHE A 3 -5.101 -5.005 -3.411 1.00 21.43 C ATOM 40 CE2 PHE A 3 -3.899 -5.012 -1.344 1.00 14.31 C ATOM 41 CZ PHE A 3 -4.884 -5.540 -2.155 1.00 53.45 C ATOM 0 H PHE A 3 -0.099 -1.900 -3.136 1.00 22.53 H new ATOM 0 HA PHE A 3 -1.491 -3.736 -4.714 1.00 62.31 H new ATOM 0 HB2 PHE A 3 -2.014 -1.790 -2.675 1.00 70.32 H new ATOM 0 HB3 PHE A 3 -3.157 -1.504 -3.972 1.00 70.32 H new ATOM 0 HD1 PHE A 3 -4.504 -3.533 -4.835 1.00 64.44 H new ATOM 0 HD2 PHE A 3 -2.363 -3.543 -1.153 1.00 34.22 H new ATOM 0 HE1 PHE A 3 -5.872 -5.414 -4.047 1.00 21.43 H new ATOM 0 HE2 PHE A 3 -3.728 -5.427 -0.362 1.00 14.31 H new ATOM 0 HZ PHE A 3 -5.483 -6.369 -1.809 1.00 53.45 H new ATOM 51 N VAL A 4 -1.050 -0.826 -6.094 1.00 62.34 N ATOM 52 CA VAL A 4 -1.216 -0.061 -7.324 1.00 50.21 C ATOM 53 C VAL A 4 -0.239 -0.527 -8.398 1.00 0.42 C ATOM 54 O VAL A 4 -0.588 -0.609 -9.575 1.00 43.14 O ATOM 55 CB VAL A 4 -1.012 1.446 -7.079 1.00 53.11 C ATOM 56 CG1 VAL A 4 -1.204 2.228 -8.370 1.00 22.22 C ATOM 57 CG2 VAL A 4 -1.962 1.943 -5.999 1.00 43.04 C ATOM 0 H VAL A 4 -0.395 -0.417 -5.428 1.00 62.34 H new ATOM 0 HA VAL A 4 -2.236 -0.231 -7.667 1.00 50.21 H new ATOM 0 HB VAL A 4 0.010 1.605 -6.734 1.00 53.11 H new ATOM 0 HG11 VAL A 4 -1.056 3.291 -8.177 1.00 22.22 H new ATOM 0 HG12 VAL A 4 -0.480 1.889 -9.111 1.00 22.22 H new ATOM 0 HG13 VAL A 4 -2.213 2.065 -8.747 1.00 22.22 H new ATOM 0 HG21 VAL A 4 -1.804 3.010 -5.839 1.00 43.04 H new ATOM 0 HG22 VAL A 4 -2.992 1.771 -6.313 1.00 43.04 H new ATOM 0 HG23 VAL A 4 -1.771 1.404 -5.071 1.00 43.04 H new ATOM 67 N SER A 5 0.987 -0.831 -7.983 1.00 34.01 N ATOM 68 CA SER A 5 2.016 -1.286 -8.910 1.00 3.02 C ATOM 69 C SER A 5 1.645 -2.636 -9.514 1.00 73.54 C ATOM 70 O SER A 5 2.025 -2.951 -10.642 1.00 41.44 O ATOM 71 CB SER A 5 3.366 -1.388 -8.196 1.00 53.11 C ATOM 72 OG SER A 5 4.158 -0.238 -8.436 1.00 52.32 O ATOM 0 H SER A 5 1.291 -0.770 -7.011 1.00 34.01 H new ATOM 0 HA SER A 5 2.093 -0.556 -9.716 1.00 3.02 H new ATOM 0 HB2 SER A 5 3.206 -1.506 -7.124 1.00 53.11 H new ATOM 0 HB3 SER A 5 3.896 -2.277 -8.539 1.00 53.11 H new ATOM 0 HG SER A 5 5.014 -0.327 -7.968 1.00 52.32 H new ATOM 78 N VAL A 6 0.898 -3.433 -8.755 1.00 44.52 N ATOM 79 CA VAL A 6 0.473 -4.749 -9.215 1.00 25.30 C ATOM 80 C VAL A 6 -0.750 -4.647 -10.119 1.00 63.33 C ATOM 81 O VAL A 6 -1.010 -5.536 -10.931 1.00 53.40 O ATOM 82 CB VAL A 6 0.147 -5.679 -8.031 1.00 12.30 C ATOM 83 CG1 VAL A 6 -0.219 -7.069 -8.528 1.00 41.13 C ATOM 84 CG2 VAL A 6 1.319 -5.741 -7.064 1.00 3.22 C ATOM 0 H VAL A 6 0.575 -3.189 -7.819 1.00 44.52 H new ATOM 0 HA VAL A 6 1.304 -5.170 -9.780 1.00 25.30 H new ATOM 0 HB VAL A 6 -0.713 -5.272 -7.498 1.00 12.30 H new ATOM 0 HG11 VAL A 6 -0.446 -7.712 -7.677 1.00 41.13 H new ATOM 0 HG12 VAL A 6 -1.092 -7.005 -9.177 1.00 41.13 H new ATOM 0 HG13 VAL A 6 0.618 -7.488 -9.086 1.00 41.13 H new ATOM 0 HG21 VAL A 6 1.071 -6.402 -6.234 1.00 3.22 H new ATOM 0 HG22 VAL A 6 2.198 -6.123 -7.582 1.00 3.22 H new ATOM 0 HG23 VAL A 6 1.529 -4.742 -6.682 1.00 3.22 H new ATOM 94 N TYR A 7 -1.497 -3.559 -9.974 1.00 44.50 N ATOM 95 CA TYR A 7 -2.694 -3.341 -10.777 1.00 13.45 C ATOM 96 C TYR A 7 -2.370 -2.538 -12.033 1.00 2.24 C ATOM 97 O TYR A 7 -3.072 -2.628 -13.040 1.00 54.14 O ATOM 98 CB TYR A 7 -3.759 -2.614 -9.954 1.00 54.41 C ATOM 99 CG TYR A 7 -4.676 -3.544 -9.192 1.00 63.10 C ATOM 100 CD1 TYR A 7 -4.161 -4.504 -8.329 1.00 14.34 C ATOM 101 CD2 TYR A 7 -6.055 -3.465 -9.336 1.00 53.40 C ATOM 102 CE1 TYR A 7 -4.995 -5.357 -7.631 1.00 4.53 C ATOM 103 CE2 TYR A 7 -6.896 -4.312 -8.641 1.00 60.21 C ATOM 104 CZ TYR A 7 -6.361 -5.257 -7.790 1.00 10.41 C ATOM 105 OH TYR A 7 -7.195 -6.104 -7.097 1.00 11.30 O ATOM 0 H TYR A 7 -1.295 -2.814 -9.308 1.00 44.50 H new ATOM 0 HA TYR A 7 -3.079 -4.314 -11.080 1.00 13.45 H new ATOM 0 HB2 TYR A 7 -3.267 -1.945 -9.249 1.00 54.41 H new ATOM 0 HB3 TYR A 7 -4.358 -1.992 -10.619 1.00 54.41 H new ATOM 0 HD1 TYR A 7 -3.092 -4.585 -8.202 1.00 14.34 H new ATOM 0 HD2 TYR A 7 -6.477 -2.728 -10.003 1.00 53.40 H new ATOM 0 HE1 TYR A 7 -4.579 -6.098 -6.965 1.00 4.53 H new ATOM 0 HE2 TYR A 7 -7.966 -4.235 -8.763 1.00 60.21 H new ATOM 0 HH TYR A 7 -8.127 -5.901 -7.321 1.00 11.30 H new ATOM 115 N LEU A 8 -1.300 -1.753 -11.965 1.00 52.00 N ATOM 116 CA LEU A 8 -0.880 -0.933 -13.096 1.00 62.43 C ATOM 117 C LEU A 8 0.157 -1.665 -13.943 1.00 53.22 C ATOM 118 O LEU A 8 0.534 -1.200 -15.018 1.00 71.31 O ATOM 119 CB LEU A 8 -0.306 0.396 -12.603 1.00 70.00 C ATOM 120 CG LEU A 8 -1.282 1.572 -12.557 1.00 3.40 C ATOM 121 CD1 LEU A 8 -1.644 2.021 -13.964 1.00 43.13 C ATOM 122 CD2 LEU A 8 -2.533 1.197 -11.776 1.00 40.24 C ATOM 0 H LEU A 8 -0.708 -1.667 -11.139 1.00 52.00 H new ATOM 0 HA LEU A 8 -1.755 -0.736 -13.715 1.00 62.43 H new ATOM 0 HB2 LEU A 8 0.098 0.245 -11.602 1.00 70.00 H new ATOM 0 HB3 LEU A 8 0.530 0.669 -13.246 1.00 70.00 H new ATOM 0 HG LEU A 8 -0.795 2.403 -12.047 1.00 3.40 H new ATOM 0 HD11 LEU A 8 -2.339 2.859 -13.911 1.00 43.13 H new ATOM 0 HD12 LEU A 8 -0.741 2.331 -14.490 1.00 43.13 H new ATOM 0 HD13 LEU A 8 -2.111 1.195 -14.501 1.00 43.13 H new ATOM 0 HD21 LEU A 8 -3.216 2.046 -11.754 1.00 40.24 H new ATOM 0 HD22 LEU A 8 -3.022 0.350 -12.257 1.00 40.24 H new ATOM 0 HD23 LEU A 8 -2.258 0.926 -10.757 1.00 40.24 H new ATOM 134 N ASN A 9 0.612 -2.813 -13.452 1.00 13.34 N ATOM 135 CA ASN A 9 1.604 -3.610 -14.164 1.00 54.32 C ATOM 136 C ASN A 9 0.933 -4.714 -14.975 1.00 61.43 C ATOM 137 O ASN A 9 1.242 -4.910 -16.151 1.00 54.40 O ATOM 138 CB ASN A 9 2.602 -4.220 -13.178 1.00 40.23 C ATOM 139 CG ASN A 9 3.378 -5.375 -13.781 1.00 53.14 C ATOM 140 OD1 ASN A 9 3.016 -6.539 -13.606 1.00 41.44 O ATOM 141 ND2 ASN A 9 4.451 -5.058 -14.496 1.00 40.51 N ATOM 0 H ASN A 9 0.309 -3.212 -12.564 1.00 13.34 H new ATOM 0 HA ASN A 9 2.138 -2.953 -14.850 1.00 54.32 H new ATOM 0 HB2 ASN A 9 3.300 -3.450 -12.848 1.00 40.23 H new ATOM 0 HB3 ASN A 9 2.068 -4.567 -12.293 1.00 40.23 H new ATOM 0 HD21 ASN A 9 5.012 -5.793 -14.926 1.00 40.51 H new ATOM 0 HD22 ASN A 9 4.714 -4.080 -14.615 1.00 40.51 H new ATOM 148 N ARG A 10 0.014 -5.434 -14.339 1.00 43.51 N ATOM 149 CA ARG A 10 -0.700 -6.519 -15.001 1.00 4.21 C ATOM 150 C ARG A 10 -1.682 -5.973 -16.034 1.00 23.45 C ATOM 151 O ARG A 10 -2.114 -6.693 -16.934 1.00 40.42 O ATOM 152 CB ARG A 10 -1.446 -7.370 -13.971 1.00 44.43 C ATOM 153 CG ARG A 10 -1.525 -8.842 -14.340 1.00 44.12 C ATOM 154 CD ARG A 10 -2.067 -9.676 -13.190 1.00 55.04 C ATOM 155 NE ARG A 10 -1.021 -10.460 -12.541 1.00 64.42 N ATOM 156 CZ ARG A 10 -0.495 -11.561 -13.066 1.00 62.53 C ATOM 157 NH1 ARG A 10 -0.916 -12.005 -14.243 1.00 21.45 N ATOM 158 NH2 ARG A 10 0.455 -12.221 -12.415 1.00 12.33 N ATOM 0 H ARG A 10 -0.253 -5.285 -13.366 1.00 43.51 H new ATOM 0 HA ARG A 10 0.032 -7.142 -15.515 1.00 4.21 H new ATOM 0 HB2 ARG A 10 -0.951 -7.272 -13.005 1.00 44.43 H new ATOM 0 HB3 ARG A 10 -2.457 -6.979 -13.853 1.00 44.43 H new ATOM 0 HG2 ARG A 10 -2.165 -8.965 -15.214 1.00 44.12 H new ATOM 0 HG3 ARG A 10 -0.534 -9.202 -14.617 1.00 44.12 H new ATOM 0 HD2 ARG A 10 -2.536 -9.020 -12.456 1.00 55.04 H new ATOM 0 HD3 ARG A 10 -2.843 -10.345 -13.562 1.00 55.04 H new ATOM 0 HE ARG A 10 -0.675 -10.145 -11.635 1.00 64.42 H new ATOM 0 HH11 ARG A 10 -1.645 -11.501 -14.747 1.00 21.45 H new ATOM 0 HH12 ARG A 10 -0.510 -12.851 -14.644 1.00 21.45 H new ATOM 0 HH21 ARG A 10 0.782 -11.883 -11.510 1.00 12.33 H new ATOM 0 HH22 ARG A 10 0.858 -13.066 -12.820 1.00 12.33 H new ATOM 172 N SER A 11 -2.030 -4.698 -15.896 1.00 30.15 N ATOM 173 CA SER A 11 -2.964 -4.057 -16.814 1.00 34.35 C ATOM 174 C SER A 11 -2.333 -3.872 -18.190 1.00 2.11 C ATOM 175 O SER A 11 -3.028 -3.846 -19.205 1.00 52.03 O ATOM 176 CB SER A 11 -3.410 -2.703 -16.258 1.00 35.40 C ATOM 177 OG SER A 11 -2.383 -2.105 -15.487 1.00 50.01 O ATOM 0 H SER A 11 -1.679 -4.088 -15.157 1.00 30.15 H new ATOM 0 HA SER A 11 -3.835 -4.704 -16.918 1.00 34.35 H new ATOM 0 HB2 SER A 11 -3.684 -2.041 -17.080 1.00 35.40 H new ATOM 0 HB3 SER A 11 -4.301 -2.834 -15.644 1.00 35.40 H new ATOM 0 HG SER A 11 -2.462 -2.397 -14.555 1.00 50.01 H new ATOM 183 N TRP A 12 -1.011 -3.743 -18.215 1.00 33.44 N ATOM 184 CA TRP A 12 -0.285 -3.560 -19.466 1.00 24.21 C ATOM 185 C TRP A 12 -0.692 -4.613 -20.491 1.00 3.11 C ATOM 186 O TRP A 12 -0.948 -4.296 -21.653 1.00 50.42 O ATOM 187 CB TRP A 12 1.223 -3.628 -19.218 1.00 42.34 C ATOM 188 CG TRP A 12 1.939 -2.357 -19.564 1.00 24.20 C ATOM 189 CD1 TRP A 12 2.842 -2.173 -20.573 1.00 34.35 C ATOM 190 CD2 TRP A 12 1.814 -1.095 -18.900 1.00 21.12 C ATOM 191 NE1 TRP A 12 3.285 -0.873 -20.575 1.00 51.33 N ATOM 192 CE2 TRP A 12 2.669 -0.191 -19.560 1.00 0.54 C ATOM 193 CE3 TRP A 12 1.062 -0.640 -17.814 1.00 33.33 C ATOM 194 CZ2 TRP A 12 2.791 1.140 -19.166 1.00 62.55 C ATOM 195 CZ3 TRP A 12 1.184 0.680 -17.425 1.00 23.15 C ATOM 196 CH2 TRP A 12 2.043 1.558 -18.100 1.00 31.42 C ATOM 0 H TRP A 12 -0.421 -3.762 -17.383 1.00 33.44 H new ATOM 0 HA TRP A 12 -0.537 -2.577 -19.864 1.00 24.21 H new ATOM 0 HB2 TRP A 12 1.401 -3.863 -18.169 1.00 42.34 H new ATOM 0 HB3 TRP A 12 1.644 -4.445 -19.804 1.00 42.34 H new ATOM 0 HD1 TRP A 12 3.160 -2.937 -21.267 1.00 34.35 H new ATOM 0 HE1 TRP A 12 3.963 -0.479 -21.227 1.00 51.33 H new ATOM 0 HE3 TRP A 12 0.397 -1.309 -17.288 1.00 33.33 H new ATOM 0 HZ2 TRP A 12 3.453 1.818 -19.684 1.00 62.55 H new ATOM 0 HZ3 TRP A 12 0.608 1.042 -16.586 1.00 23.15 H new ATOM 0 HH2 TRP A 12 2.116 2.584 -17.772 1.00 31.42 H new ATOM 207 N LEU A 13 -0.750 -5.866 -20.054 1.00 63.23 N ATOM 208 CA LEU A 13 -1.126 -6.967 -20.935 1.00 14.51 C ATOM 209 C LEU A 13 -2.509 -7.502 -20.576 1.00 23.40 C ATOM 210 O LEU A 13 -3.064 -8.341 -21.285 1.00 1.13 O ATOM 211 CB LEU A 13 -0.093 -8.091 -20.849 1.00 61.03 C ATOM 212 CG LEU A 13 0.332 -8.714 -22.179 1.00 63.52 C ATOM 213 CD1 LEU A 13 1.846 -8.840 -22.250 1.00 22.42 C ATOM 214 CD2 LEU A 13 -0.327 -10.073 -22.366 1.00 70.23 C ATOM 0 H LEU A 13 -0.542 -6.145 -19.095 1.00 63.23 H new ATOM 0 HA LEU A 13 -1.157 -6.589 -21.957 1.00 14.51 H new ATOM 0 HB2 LEU A 13 0.796 -7.703 -20.352 1.00 61.03 H new ATOM 0 HB3 LEU A 13 -0.496 -8.880 -20.213 1.00 61.03 H new ATOM 0 HG LEU A 13 0.004 -8.059 -22.986 1.00 63.52 H new ATOM 0 HD11 LEU A 13 2.130 -9.285 -23.204 1.00 22.42 H new ATOM 0 HD12 LEU A 13 2.298 -7.852 -22.162 1.00 22.42 H new ATOM 0 HD13 LEU A 13 2.197 -9.473 -21.435 1.00 22.42 H new ATOM 0 HD21 LEU A 13 -0.013 -10.502 -23.318 1.00 70.23 H new ATOM 0 HD22 LEU A 13 -0.030 -10.736 -21.554 1.00 70.23 H new ATOM 0 HD23 LEU A 13 -1.411 -9.956 -22.361 1.00 70.23 H new ATOM 226 N GLY A 14 -3.060 -7.010 -19.471 1.00 32.23 N ATOM 227 CA GLY A 14 -4.374 -7.449 -19.038 1.00 61.52 C ATOM 228 C GLY A 14 -5.493 -6.779 -19.810 1.00 42.21 C ATOM 229 O GLY A 14 -6.615 -7.285 -19.857 1.00 41.23 O ATOM 0 H GLY A 14 -2.620 -6.315 -18.868 1.00 32.23 H new ATOM 0 HA2 GLY A 14 -4.450 -8.530 -19.158 1.00 61.52 H new ATOM 0 HA3 GLY A 14 -4.492 -7.237 -17.975 1.00 61.52 H new ATOM 233 N LEU A 15 -5.189 -5.636 -20.416 1.00 32.13 N ATOM 234 CA LEU A 15 -6.179 -4.893 -21.189 1.00 23.35 C ATOM 235 C LEU A 15 -5.534 -4.224 -22.398 1.00 52.30 C ATOM 236 O LEU A 15 -5.961 -3.152 -22.827 1.00 51.42 O ATOM 237 CB LEU A 15 -6.856 -3.841 -20.309 1.00 51.32 C ATOM 238 CG LEU A 15 -8.355 -4.027 -20.073 1.00 73.31 C ATOM 239 CD1 LEU A 15 -8.599 -4.872 -18.832 1.00 51.02 C ATOM 240 CD2 LEU A 15 -9.047 -2.678 -19.946 1.00 52.14 C ATOM 0 H LEU A 15 -4.266 -5.204 -20.387 1.00 32.13 H new ATOM 0 HA LEU A 15 -6.931 -5.597 -21.545 1.00 23.35 H new ATOM 0 HB2 LEU A 15 -6.355 -3.829 -19.341 1.00 51.32 H new ATOM 0 HB3 LEU A 15 -6.699 -2.862 -20.762 1.00 51.32 H new ATOM 0 HG LEU A 15 -8.776 -4.549 -20.932 1.00 73.31 H new ATOM 0 HD11 LEU A 15 -9.671 -4.994 -18.680 1.00 51.02 H new ATOM 0 HD12 LEU A 15 -8.137 -5.851 -18.962 1.00 51.02 H new ATOM 0 HD13 LEU A 15 -8.163 -4.378 -17.964 1.00 51.02 H new ATOM 0 HD21 LEU A 15 -10.113 -2.830 -19.778 1.00 52.14 H new ATOM 0 HD22 LEU A 15 -8.622 -2.129 -19.106 1.00 52.14 H new ATOM 0 HD23 LEU A 15 -8.902 -2.107 -20.863 1.00 52.14 H new ATOM 252 N ARG A 16 -4.506 -4.864 -22.944 1.00 62.13 N ATOM 253 CA ARG A 16 -3.803 -4.331 -24.105 1.00 52.02 C ATOM 254 C ARG A 16 -3.410 -2.874 -23.881 1.00 11.22 C ATOM 255 O ARG A 16 -3.528 -2.042 -24.781 1.00 72.31 O ATOM 256 CB ARG A 16 -4.677 -4.448 -25.355 1.00 54.11 C ATOM 257 CG ARG A 16 -5.088 -5.875 -25.680 1.00 11.22 C ATOM 258 CD ARG A 16 -6.043 -5.924 -26.863 1.00 23.35 C ATOM 259 NE ARG A 16 -5.383 -5.562 -28.114 1.00 41.10 N ATOM 260 CZ ARG A 16 -4.507 -6.343 -28.736 1.00 22.11 C ATOM 261 NH1 ARG A 16 -4.187 -7.524 -28.225 1.00 73.22 N ATOM 262 NH2 ARG A 16 -3.949 -5.943 -29.871 1.00 64.44 N ATOM 0 H ARG A 16 -4.141 -5.753 -22.601 1.00 62.13 H new ATOM 0 HA ARG A 16 -2.895 -4.916 -24.249 1.00 52.02 H new ATOM 0 HB2 ARG A 16 -5.573 -3.843 -25.219 1.00 54.11 H new ATOM 0 HB3 ARG A 16 -4.137 -4.032 -26.206 1.00 54.11 H new ATOM 0 HG2 ARG A 16 -4.201 -6.469 -25.902 1.00 11.22 H new ATOM 0 HG3 ARG A 16 -5.563 -6.325 -24.809 1.00 11.22 H new ATOM 0 HD2 ARG A 16 -6.461 -6.927 -26.950 1.00 23.35 H new ATOM 0 HD3 ARG A 16 -6.877 -5.246 -26.684 1.00 23.35 H new ATOM 0 HE ARG A 16 -5.607 -4.660 -28.533 1.00 41.10 H new ATOM 0 HH11 ARG A 16 -4.614 -7.835 -27.352 1.00 73.22 H new ATOM 0 HH12 ARG A 16 -3.514 -8.122 -28.705 1.00 73.22 H new ATOM 0 HH21 ARG A 16 -4.193 -5.035 -30.267 1.00 64.44 H new ATOM 0 HH22 ARG A 16 -3.276 -6.543 -30.348 1.00 64.44 H new ATOM 276 N PHE A 17 -2.943 -2.571 -22.674 1.00 62.41 N ATOM 277 CA PHE A 17 -2.534 -1.215 -22.331 1.00 3.44 C ATOM 278 C PHE A 17 -3.737 -0.277 -22.290 1.00 72.41 C ATOM 279 O PHE A 17 -3.678 0.850 -22.784 1.00 21.34 O ATOM 280 CB PHE A 17 -1.505 -0.699 -23.339 1.00 1.41 C ATOM 281 CG PHE A 17 -0.555 -1.758 -23.822 1.00 13.55 C ATOM 282 CD1 PHE A 17 0.443 -2.242 -22.992 1.00 2.41 C ATOM 283 CD2 PHE A 17 -0.661 -2.268 -25.105 1.00 60.52 C ATOM 284 CE1 PHE A 17 1.319 -3.216 -23.433 1.00 35.32 C ATOM 285 CE2 PHE A 17 0.211 -3.243 -25.551 1.00 61.43 C ATOM 286 CZ PHE A 17 1.203 -3.717 -24.715 1.00 32.04 C ATOM 0 H PHE A 17 -2.839 -3.247 -21.917 1.00 62.41 H new ATOM 0 HA PHE A 17 -2.081 -1.239 -21.340 1.00 3.44 H new ATOM 0 HB2 PHE A 17 -2.029 -0.274 -24.195 1.00 1.41 H new ATOM 0 HB3 PHE A 17 -0.934 0.109 -22.882 1.00 1.41 H new ATOM 0 HD1 PHE A 17 0.538 -1.854 -21.989 1.00 2.41 H new ATOM 0 HD2 PHE A 17 -1.433 -1.900 -25.764 1.00 60.52 H new ATOM 0 HE1 PHE A 17 2.093 -3.585 -22.776 1.00 35.32 H new ATOM 0 HE2 PHE A 17 0.117 -3.634 -26.553 1.00 61.43 H new ATOM 0 HZ PHE A 17 1.886 -4.478 -25.063 1.00 32.04 H new ATOM 296 N LEU A 18 -4.829 -0.751 -21.700 1.00 24.44 N ATOM 297 CA LEU A 18 -6.048 0.043 -21.594 1.00 62.13 C ATOM 298 C LEU A 18 -6.466 0.207 -20.137 1.00 13.42 C ATOM 299 O LEU A 18 -7.014 1.240 -19.751 1.00 0.32 O ATOM 300 CB LEU A 18 -7.177 -0.613 -22.390 1.00 55.13 C ATOM 301 CG LEU A 18 -8.319 0.309 -22.820 1.00 10.42 C ATOM 302 CD1 LEU A 18 -7.921 1.116 -24.046 1.00 2.43 C ATOM 303 CD2 LEU A 18 -9.580 -0.496 -23.096 1.00 33.12 C ATOM 0 H LEU A 18 -4.895 -1.682 -21.288 1.00 24.44 H new ATOM 0 HA LEU A 18 -5.846 1.031 -22.008 1.00 62.13 H new ATOM 0 HB2 LEU A 18 -6.748 -1.068 -23.283 1.00 55.13 H new ATOM 0 HB3 LEU A 18 -7.595 -1.421 -21.790 1.00 55.13 H new ATOM 0 HG LEU A 18 -8.526 1.003 -22.005 1.00 10.42 H new ATOM 0 HD11 LEU A 18 -8.746 1.766 -24.337 1.00 2.43 H new ATOM 0 HD12 LEU A 18 -7.046 1.723 -23.814 1.00 2.43 H new ATOM 0 HD13 LEU A 18 -7.686 0.439 -24.867 1.00 2.43 H new ATOM 0 HD21 LEU A 18 -10.382 0.177 -23.401 1.00 33.12 H new ATOM 0 HD22 LEU A 18 -9.386 -1.214 -23.893 1.00 33.12 H new ATOM 0 HD23 LEU A 18 -9.877 -1.028 -22.192 1.00 33.12 H new ATOM 315 N ARG A 19 -6.203 -0.817 -19.332 1.00 1.43 N ATOM 316 CA ARG A 19 -6.551 -0.785 -17.916 1.00 53.04 C ATOM 317 C ARG A 19 -5.515 0.001 -17.119 1.00 0.42 C ATOM 318 O ARG A 19 -5.767 0.406 -15.984 1.00 41.34 O ATOM 319 CB ARG A 19 -6.663 -2.208 -17.365 1.00 1.51 C ATOM 320 CG ARG A 19 -7.074 -2.263 -15.903 1.00 21.34 C ATOM 321 CD ARG A 19 -8.256 -3.196 -15.691 1.00 71.35 C ATOM 322 NE ARG A 19 -7.839 -4.591 -15.576 1.00 63.11 N ATOM 323 CZ ARG A 19 -8.656 -5.575 -15.218 1.00 62.54 C ATOM 324 NH1 ARG A 19 -9.927 -5.319 -14.943 1.00 72.21 N ATOM 325 NH2 ARG A 19 -8.202 -6.820 -15.136 1.00 45.50 N ATOM 0 H ARG A 19 -5.750 -1.679 -19.636 1.00 1.43 H new ATOM 0 HA ARG A 19 -7.515 -0.287 -17.815 1.00 53.04 H new ATOM 0 HB2 ARG A 19 -7.389 -2.763 -17.959 1.00 1.51 H new ATOM 0 HB3 ARG A 19 -5.703 -2.711 -17.483 1.00 1.51 H new ATOM 0 HG2 ARG A 19 -6.231 -2.599 -15.299 1.00 21.34 H new ATOM 0 HG3 ARG A 19 -7.333 -1.262 -15.559 1.00 21.34 H new ATOM 0 HD2 ARG A 19 -8.792 -2.902 -14.788 1.00 71.35 H new ATOM 0 HD3 ARG A 19 -8.953 -3.093 -16.523 1.00 71.35 H new ATOM 0 HE ARG A 19 -6.867 -4.822 -15.782 1.00 63.11 H new ATOM 0 HH11 ARG A 19 -10.280 -4.364 -15.006 1.00 72.21 H new ATOM 0 HH12 ARG A 19 -10.552 -6.077 -14.668 1.00 72.21 H new ATOM 0 HH21 ARG A 19 -7.225 -7.022 -15.348 1.00 45.50 H new ATOM 0 HH22 ARG A 19 -8.830 -7.575 -14.861 1.00 45.50 H new ATOM 339 N ALA A 20 -4.349 0.213 -17.720 1.00 61.12 N ATOM 340 CA ALA A 20 -3.275 0.952 -17.067 1.00 74.51 C ATOM 341 C ALA A 20 -3.141 2.355 -17.649 1.00 71.52 C ATOM 342 O ALA A 20 -2.929 3.323 -16.919 1.00 2.34 O ATOM 343 CB ALA A 20 -1.961 0.196 -17.196 1.00 42.41 C ATOM 0 H ALA A 20 -4.124 -0.117 -18.659 1.00 61.12 H new ATOM 0 HA ALA A 20 -3.523 1.049 -16.010 1.00 74.51 H new ATOM 0 HB1 ALA A 20 -1.168 0.759 -16.704 1.00 42.41 H new ATOM 0 HB2 ALA A 20 -2.057 -0.783 -16.726 1.00 42.41 H new ATOM 0 HB3 ALA A 20 -1.716 0.070 -18.251 1.00 42.41 H new ATOM 349 N LEU A 21 -3.265 2.457 -18.968 1.00 12.12 N ATOM 350 CA LEU A 21 -3.157 3.743 -19.649 1.00 30.32 C ATOM 351 C LEU A 21 -4.251 4.699 -19.184 1.00 24.03 C ATOM 352 O LEU A 21 -4.157 5.910 -19.386 1.00 74.21 O ATOM 353 CB LEU A 21 -3.244 3.549 -21.164 1.00 23.44 C ATOM 354 CG LEU A 21 -2.450 4.541 -22.014 1.00 12.20 C ATOM 355 CD1 LEU A 21 -1.031 4.040 -22.235 1.00 15.01 C ATOM 356 CD2 LEU A 21 -3.147 4.779 -23.346 1.00 12.24 C ATOM 0 H LEU A 21 -3.440 1.665 -19.587 1.00 12.12 H new ATOM 0 HA LEU A 21 -2.189 4.178 -19.399 1.00 30.32 H new ATOM 0 HB2 LEU A 21 -2.901 2.542 -21.402 1.00 23.44 H new ATOM 0 HB3 LEU A 21 -4.292 3.607 -21.458 1.00 23.44 H new ATOM 0 HG LEU A 21 -2.399 5.489 -21.478 1.00 12.20 H new ATOM 0 HD11 LEU A 21 -0.482 4.759 -22.842 1.00 15.01 H new ATOM 0 HD12 LEU A 21 -0.533 3.922 -21.273 1.00 15.01 H new ATOM 0 HD13 LEU A 21 -1.060 3.079 -22.749 1.00 15.01 H new ATOM 0 HD21 LEU A 21 -2.568 5.488 -23.938 1.00 12.24 H new ATOM 0 HD22 LEU A 21 -3.230 3.836 -23.887 1.00 12.24 H new ATOM 0 HD23 LEU A 21 -4.143 5.184 -23.168 1.00 12.24 H new ATOM 368 N ARG A 22 -5.285 4.147 -18.558 1.00 11.21 N ATOM 369 CA ARG A 22 -6.396 4.951 -18.063 1.00 0.21 C ATOM 370 C ARG A 22 -6.250 5.218 -16.568 1.00 11.13 C ATOM 371 O ARG A 22 -7.028 5.972 -15.982 1.00 12.22 O ATOM 372 CB ARG A 22 -7.726 4.247 -18.339 1.00 3.02 C ATOM 373 CG ARG A 22 -8.431 4.746 -19.589 1.00 54.21 C ATOM 374 CD ARG A 22 -7.706 4.307 -20.851 1.00 45.32 C ATOM 375 NE ARG A 22 -6.986 5.411 -21.480 1.00 45.24 N ATOM 376 CZ ARG A 22 -6.592 5.404 -22.749 1.00 62.41 C ATOM 377 NH1 ARG A 22 -6.848 4.355 -23.520 1.00 5.43 N ATOM 378 NH2 ARG A 22 -5.941 6.446 -23.249 1.00 52.24 N ATOM 0 H ARG A 22 -5.377 3.147 -18.382 1.00 11.21 H new ATOM 0 HA ARG A 22 -6.383 5.906 -18.588 1.00 0.21 H new ATOM 0 HB2 ARG A 22 -7.547 3.176 -18.436 1.00 3.02 H new ATOM 0 HB3 ARG A 22 -8.385 4.384 -17.481 1.00 3.02 H new ATOM 0 HG2 ARG A 22 -9.454 4.369 -19.606 1.00 54.21 H new ATOM 0 HG3 ARG A 22 -8.493 5.834 -19.563 1.00 54.21 H new ATOM 0 HD2 ARG A 22 -7.005 3.509 -20.607 1.00 45.32 H new ATOM 0 HD3 ARG A 22 -8.426 3.894 -21.558 1.00 45.32 H new ATOM 0 HE ARG A 22 -6.774 6.233 -20.914 1.00 45.24 H new ATOM 0 HH11 ARG A 22 -7.348 3.552 -23.139 1.00 5.43 H new ATOM 0 HH12 ARG A 22 -6.545 4.352 -24.494 1.00 5.43 H new ATOM 0 HH21 ARG A 22 -5.742 7.254 -22.659 1.00 52.24 H new ATOM 0 HH22 ARG A 22 -5.639 6.439 -24.223 1.00 52.24 H new ATOM 392 N LEU A 23 -5.249 4.595 -15.956 1.00 33.23 N ATOM 393 CA LEU A 23 -5.001 4.764 -14.528 1.00 51.22 C ATOM 394 C LEU A 23 -3.695 5.515 -14.288 1.00 14.31 C ATOM 395 O LEU A 23 -3.471 6.060 -13.206 1.00 73.24 O ATOM 396 CB LEU A 23 -4.955 3.402 -13.833 1.00 44.34 C ATOM 397 CG LEU A 23 -5.902 3.221 -12.647 1.00 51.30 C ATOM 398 CD1 LEU A 23 -6.270 1.756 -12.476 1.00 63.52 C ATOM 399 CD2 LEU A 23 -5.273 3.767 -11.374 1.00 4.04 C ATOM 0 H LEU A 23 -4.596 3.968 -16.426 1.00 33.23 H new ATOM 0 HA LEU A 23 -5.819 5.351 -14.109 1.00 51.22 H new ATOM 0 HB2 LEU A 23 -5.179 2.632 -14.571 1.00 44.34 H new ATOM 0 HB3 LEU A 23 -3.936 3.227 -13.488 1.00 44.34 H new ATOM 0 HG LEU A 23 -6.815 3.782 -12.847 1.00 51.30 H new ATOM 0 HD11 LEU A 23 -6.945 1.647 -11.627 1.00 63.52 H new ATOM 0 HD12 LEU A 23 -6.763 1.397 -13.379 1.00 63.52 H new ATOM 0 HD13 LEU A 23 -5.367 1.172 -12.299 1.00 63.52 H new ATOM 0 HD21 LEU A 23 -5.961 3.630 -10.540 1.00 4.04 H new ATOM 0 HD22 LEU A 23 -4.344 3.234 -11.170 1.00 4.04 H new ATOM 0 HD23 LEU A 23 -5.062 4.829 -11.499 1.00 4.04 H new ATOM 411 N ILE A 24 -2.839 5.542 -15.303 1.00 63.12 N ATOM 412 CA ILE A 24 -1.557 6.229 -15.203 1.00 13.20 C ATOM 413 C ILE A 24 -1.610 7.592 -15.885 1.00 3.23 C ATOM 414 O ILE A 24 -0.731 8.430 -15.686 1.00 3.24 O ATOM 415 CB ILE A 24 -0.422 5.398 -15.829 1.00 71.13 C ATOM 416 CG1 ILE A 24 0.939 5.937 -15.385 1.00 42.01 C ATOM 417 CG2 ILE A 24 -0.533 5.409 -17.347 1.00 23.44 C ATOM 418 CD1 ILE A 24 1.656 5.035 -14.406 1.00 22.55 C ATOM 0 H ILE A 24 -3.010 5.096 -16.204 1.00 63.12 H new ATOM 0 HA ILE A 24 -1.353 6.364 -14.141 1.00 13.20 H new ATOM 0 HB ILE A 24 -0.513 4.368 -15.485 1.00 71.13 H new ATOM 0 HG12 ILE A 24 1.568 6.079 -16.263 1.00 42.01 H new ATOM 0 HG13 ILE A 24 0.801 6.918 -14.929 1.00 42.01 H new ATOM 0 HG21 ILE A 24 0.276 4.817 -17.775 1.00 23.44 H new ATOM 0 HG22 ILE A 24 -1.491 4.983 -17.645 1.00 23.44 H new ATOM 0 HG23 ILE A 24 -0.464 6.435 -17.709 1.00 23.44 H new ATOM 0 HD11 ILE A 24 2.613 5.480 -14.135 1.00 22.55 H new ATOM 0 HD12 ILE A 24 1.047 4.912 -13.511 1.00 22.55 H new ATOM 0 HD13 ILE A 24 1.826 4.061 -14.865 1.00 22.55 H new ATOM 430 N GLN A 25 -2.647 7.807 -16.688 1.00 21.34 N ATOM 431 CA GLN A 25 -2.814 9.069 -17.398 1.00 13.12 C ATOM 432 C GLN A 25 -3.998 9.853 -16.842 1.00 54.41 C ATOM 433 O GLN A 25 -4.153 11.043 -17.119 1.00 52.11 O ATOM 434 CB GLN A 25 -3.012 8.815 -18.893 1.00 74.11 C ATOM 435 CG GLN A 25 -2.746 10.036 -19.758 1.00 44.04 C ATOM 436 CD GLN A 25 -2.477 9.678 -21.207 1.00 31.33 C ATOM 437 OE1 GLN A 25 -3.166 10.148 -22.113 1.00 32.34 O ATOM 438 NE2 GLN A 25 -1.471 8.841 -21.433 1.00 51.11 N ATOM 0 H GLN A 25 -3.384 7.124 -16.863 1.00 21.34 H new ATOM 0 HA GLN A 25 -1.910 9.661 -17.254 1.00 13.12 H new ATOM 0 HB2 GLN A 25 -2.351 8.007 -19.206 1.00 74.11 H new ATOM 0 HB3 GLN A 25 -4.034 8.475 -19.063 1.00 74.11 H new ATOM 0 HG2 GLN A 25 -3.604 10.707 -19.707 1.00 44.04 H new ATOM 0 HG3 GLN A 25 -1.891 10.581 -19.358 1.00 44.04 H new ATOM 0 HE21 GLN A 25 -0.926 8.476 -20.652 1.00 51.11 H new ATOM 0 HE22 GLN A 25 -1.243 8.563 -22.388 1.00 51.11 H new ATOM 447 N PHE A 26 -4.832 9.179 -16.057 1.00 11.41 N ATOM 448 CA PHE A 26 -6.004 9.813 -15.463 1.00 43.01 C ATOM 449 C PHE A 26 -5.596 10.786 -14.361 1.00 23.13 C ATOM 450 O PHE A 26 -6.279 11.779 -14.110 1.00 63.21 O ATOM 451 CB PHE A 26 -6.952 8.753 -14.898 1.00 43.13 C ATOM 452 CG PHE A 26 -8.051 9.324 -14.049 1.00 31.22 C ATOM 453 CD1 PHE A 26 -8.937 10.253 -14.571 1.00 22.30 C ATOM 454 CD2 PHE A 26 -8.199 8.931 -12.728 1.00 53.04 C ATOM 455 CE1 PHE A 26 -9.949 10.780 -13.791 1.00 63.11 C ATOM 456 CE2 PHE A 26 -9.210 9.454 -11.944 1.00 3.52 C ATOM 457 CZ PHE A 26 -10.086 10.379 -12.476 1.00 51.43 C ATOM 0 H PHE A 26 -4.718 8.194 -15.817 1.00 11.41 H new ATOM 0 HA PHE A 26 -6.519 10.372 -16.244 1.00 43.01 H new ATOM 0 HB2 PHE A 26 -7.394 8.195 -15.724 1.00 43.13 H new ATOM 0 HB3 PHE A 26 -6.377 8.042 -14.304 1.00 43.13 H new ATOM 0 HD1 PHE A 26 -8.836 10.569 -15.599 1.00 22.30 H new ATOM 0 HD2 PHE A 26 -7.516 8.208 -12.307 1.00 53.04 H new ATOM 0 HE1 PHE A 26 -10.632 11.505 -14.209 1.00 63.11 H new ATOM 0 HE2 PHE A 26 -9.315 9.139 -10.916 1.00 3.52 H new ATOM 0 HZ PHE A 26 -10.877 10.788 -11.865 1.00 51.43 H new