USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 252 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=-0.00318 X(o=-0.0032,f=-0.32) USER MOD Single : A 11 SER OG : rot -83:sc= -4.46! USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 1.637 1.078 -2.281 1.00 51.44 N ATOM 2 CA PRO A 1 3.028 0.619 -2.326 1.00 44.22 C ATOM 3 C PRO A 1 3.209 -0.597 -3.228 1.00 73.10 C ATOM 4 O PRO A 1 4.075 -0.611 -4.102 1.00 61.15 O ATOM 5 CB PRO A 1 3.329 0.255 -0.870 1.00 74.42 C ATOM 6 CG PRO A 1 2.000 -0.067 -0.278 1.00 72.15 C ATOM 7 CD PRO A 1 1.010 0.827 -0.973 1.00 31.30 C ATOM 0 H2 PRO A 1 1.101 0.606 -3.009 1.00 51.44 H new ATOM 0 H3 PRO A 1 1.603 2.077 -2.486 1.00 51.44 H new ATOM 0 HA PRO A 1 3.694 1.378 -2.736 1.00 44.22 H new ATOM 0 HB2 PRO A 1 4.007 -0.596 -0.807 1.00 74.42 H new ATOM 0 HB3 PRO A 1 3.806 1.083 -0.345 1.00 74.42 H new ATOM 0 HG2 PRO A 1 1.750 -1.117 -0.428 1.00 72.15 H new ATOM 0 HG3 PRO A 1 1.998 0.111 0.797 1.00 72.15 H new ATOM 0 HD2 PRO A 1 0.038 0.345 -1.079 1.00 31.30 H new ATOM 0 HD3 PRO A 1 0.848 1.753 -0.421 1.00 31.30 H new ATOM 15 N VAL A 2 2.385 -1.617 -3.010 1.00 74.11 N ATOM 16 CA VAL A 2 2.452 -2.838 -3.804 1.00 43.25 C ATOM 17 C VAL A 2 1.093 -3.179 -4.404 1.00 70.14 C ATOM 18 O VAL A 2 0.961 -4.140 -5.163 1.00 14.11 O ATOM 19 CB VAL A 2 2.943 -4.030 -2.961 1.00 50.33 C ATOM 20 CG1 VAL A 2 3.291 -5.209 -3.856 1.00 24.50 C ATOM 21 CG2 VAL A 2 4.137 -3.624 -2.110 1.00 60.25 C ATOM 0 H VAL A 2 1.663 -1.622 -2.290 1.00 74.11 H new ATOM 0 HA VAL A 2 3.165 -2.654 -4.608 1.00 43.25 H new ATOM 0 HB VAL A 2 2.138 -4.337 -2.293 1.00 50.33 H new ATOM 0 HG11 VAL A 2 3.636 -6.042 -3.243 1.00 24.50 H new ATOM 0 HG12 VAL A 2 2.407 -5.513 -4.417 1.00 24.50 H new ATOM 0 HG13 VAL A 2 4.079 -4.918 -4.550 1.00 24.50 H new ATOM 0 HG21 VAL A 2 4.471 -4.478 -1.521 1.00 60.25 H new ATOM 0 HG22 VAL A 2 4.948 -3.290 -2.757 1.00 60.25 H new ATOM 0 HG23 VAL A 2 3.848 -2.813 -1.442 1.00 60.25 H new ATOM 31 N PHE A 3 0.084 -2.385 -4.060 1.00 63.50 N ATOM 32 CA PHE A 3 -1.267 -2.603 -4.564 1.00 64.52 C ATOM 33 C PHE A 3 -1.471 -1.891 -5.898 1.00 1.11 C ATOM 34 O PHE A 3 -2.337 -2.266 -6.689 1.00 2.43 O ATOM 35 CB PHE A 3 -2.299 -2.112 -3.547 1.00 62.12 C ATOM 36 CG PHE A 3 -2.800 -3.192 -2.632 1.00 23.42 C ATOM 37 CD1 PHE A 3 -2.033 -3.621 -1.560 1.00 61.43 C ATOM 38 CD2 PHE A 3 -4.037 -3.779 -2.842 1.00 53.53 C ATOM 39 CE1 PHE A 3 -2.491 -4.616 -0.717 1.00 52.20 C ATOM 40 CE2 PHE A 3 -4.501 -4.773 -2.002 1.00 31.20 C ATOM 41 CZ PHE A 3 -3.727 -5.192 -0.937 1.00 53.43 C ATOM 0 H PHE A 3 0.177 -1.585 -3.434 1.00 63.50 H new ATOM 0 HA PHE A 3 -1.402 -3.673 -4.719 1.00 64.52 H new ATOM 0 HB2 PHE A 3 -1.857 -1.316 -2.948 1.00 62.12 H new ATOM 0 HB3 PHE A 3 -3.145 -1.678 -4.080 1.00 62.12 H new ATOM 0 HD1 PHE A 3 -1.067 -3.173 -1.381 1.00 61.43 H new ATOM 0 HD2 PHE A 3 -4.646 -3.456 -3.673 1.00 53.53 H new ATOM 0 HE1 PHE A 3 -1.883 -4.943 0.113 1.00 52.20 H new ATOM 0 HE2 PHE A 3 -5.467 -5.222 -2.178 1.00 31.20 H new ATOM 0 HZ PHE A 3 -4.088 -5.968 -0.278 1.00 53.43 H new ATOM 51 N VAL A 4 -0.667 -0.860 -6.141 1.00 32.24 N ATOM 52 CA VAL A 4 -0.758 -0.095 -7.378 1.00 53.50 C ATOM 53 C VAL A 4 0.228 -0.613 -8.419 1.00 12.42 C ATOM 54 O VAL A 4 -0.064 -0.622 -9.615 1.00 21.53 O ATOM 55 CB VAL A 4 -0.490 1.402 -7.133 1.00 1.21 C ATOM 56 CG1 VAL A 4 -0.779 2.209 -8.389 1.00 44.44 C ATOM 57 CG2 VAL A 4 -1.320 1.907 -5.962 1.00 50.24 C ATOM 0 H VAL A 4 0.054 -0.536 -5.497 1.00 32.24 H new ATOM 0 HA VAL A 4 -1.774 -0.218 -7.752 1.00 53.50 H new ATOM 0 HB VAL A 4 0.563 1.529 -6.883 1.00 1.21 H new ATOM 0 HG11 VAL A 4 -0.584 3.264 -8.197 1.00 44.44 H new ATOM 0 HG12 VAL A 4 -0.137 1.863 -9.199 1.00 44.44 H new ATOM 0 HG13 VAL A 4 -1.823 2.079 -8.673 1.00 44.44 H new ATOM 0 HG21 VAL A 4 -1.118 2.966 -5.803 1.00 50.24 H new ATOM 0 HG22 VAL A 4 -2.379 1.768 -6.180 1.00 50.24 H new ATOM 0 HG23 VAL A 4 -1.058 1.349 -5.063 1.00 50.24 H new ATOM 67 N SER A 5 1.397 -1.043 -7.956 1.00 31.34 N ATOM 68 CA SER A 5 2.429 -1.560 -8.847 1.00 33.41 C ATOM 69 C SER A 5 1.986 -2.873 -9.486 1.00 41.04 C ATOM 70 O SER A 5 2.369 -3.188 -10.613 1.00 61.12 O ATOM 71 CB SER A 5 3.737 -1.769 -8.081 1.00 15.31 C ATOM 72 OG SER A 5 4.474 -2.853 -8.617 1.00 65.12 O ATOM 0 H SER A 5 1.653 -1.044 -6.969 1.00 31.34 H new ATOM 0 HA SER A 5 2.592 -0.827 -9.637 1.00 33.41 H new ATOM 0 HB2 SER A 5 4.337 -0.860 -8.125 1.00 15.31 H new ATOM 0 HB3 SER A 5 3.520 -1.957 -7.029 1.00 15.31 H new ATOM 0 HG SER A 5 5.306 -2.965 -8.111 1.00 65.12 H new ATOM 78 N VAL A 6 1.176 -3.635 -8.758 1.00 64.33 N ATOM 79 CA VAL A 6 0.680 -4.914 -9.253 1.00 52.43 C ATOM 80 C VAL A 6 -0.513 -4.717 -10.183 1.00 22.35 C ATOM 81 O VAL A 6 -0.806 -5.569 -11.022 1.00 42.11 O ATOM 82 CB VAL A 6 0.267 -5.842 -8.096 1.00 1.15 C ATOM 83 CG1 VAL A 6 -0.332 -7.132 -8.633 1.00 75.22 C ATOM 84 CG2 VAL A 6 1.459 -6.132 -7.196 1.00 33.44 C ATOM 0 H VAL A 6 0.849 -3.389 -7.824 1.00 64.33 H new ATOM 0 HA VAL A 6 1.497 -5.378 -9.806 1.00 52.43 H new ATOM 0 HB VAL A 6 -0.494 -5.337 -7.502 1.00 1.15 H new ATOM 0 HG11 VAL A 6 -0.618 -7.775 -7.800 1.00 75.22 H new ATOM 0 HG12 VAL A 6 -1.213 -6.902 -9.233 1.00 75.22 H new ATOM 0 HG13 VAL A 6 0.404 -7.645 -9.251 1.00 75.22 H new ATOM 0 HG21 VAL A 6 1.150 -6.789 -6.383 1.00 33.44 H new ATOM 0 HG22 VAL A 6 2.244 -6.617 -7.777 1.00 33.44 H new ATOM 0 HG23 VAL A 6 1.839 -5.198 -6.783 1.00 33.44 H new ATOM 94 N TYR A 7 -1.197 -3.590 -10.027 1.00 13.41 N ATOM 95 CA TYR A 7 -2.360 -3.282 -10.851 1.00 12.51 C ATOM 96 C TYR A 7 -1.956 -2.484 -12.087 1.00 70.12 C ATOM 97 O TYR A 7 -2.643 -2.509 -13.109 1.00 35.00 O ATOM 98 CB TYR A 7 -3.393 -2.497 -10.040 1.00 21.44 C ATOM 99 CG TYR A 7 -4.814 -2.968 -10.252 1.00 51.23 C ATOM 100 CD1 TYR A 7 -5.166 -4.296 -10.042 1.00 3.42 C ATOM 101 CD2 TYR A 7 -5.805 -2.085 -10.665 1.00 22.45 C ATOM 102 CE1 TYR A 7 -6.463 -4.730 -10.235 1.00 63.34 C ATOM 103 CE2 TYR A 7 -7.104 -2.511 -10.859 1.00 55.12 C ATOM 104 CZ TYR A 7 -7.428 -3.834 -10.644 1.00 34.24 C ATOM 105 OH TYR A 7 -8.722 -4.262 -10.838 1.00 23.32 O ATOM 0 H TYR A 7 -0.967 -2.874 -9.338 1.00 13.41 H new ATOM 0 HA TYR A 7 -2.802 -4.224 -11.176 1.00 12.51 H new ATOM 0 HB2 TYR A 7 -3.147 -2.576 -8.981 1.00 21.44 H new ATOM 0 HB3 TYR A 7 -3.325 -1.442 -10.305 1.00 21.44 H new ATOM 0 HD1 TYR A 7 -4.413 -5.001 -9.722 1.00 3.42 H new ATOM 0 HD2 TYR A 7 -5.555 -1.049 -10.837 1.00 22.45 H new ATOM 0 HE1 TYR A 7 -6.720 -5.765 -10.066 1.00 63.34 H new ATOM 0 HE2 TYR A 7 -7.863 -1.811 -11.178 1.00 55.12 H new ATOM 0 HH TYR A 7 -9.277 -3.507 -11.124 1.00 23.32 H new ATOM 115 N LEU A 8 -0.836 -1.777 -11.987 1.00 23.52 N ATOM 116 CA LEU A 8 -0.337 -0.972 -13.096 1.00 72.03 C ATOM 117 C LEU A 8 0.588 -1.791 -13.991 1.00 51.30 C ATOM 118 O LEU A 8 0.924 -1.375 -15.099 1.00 1.32 O ATOM 119 CB LEU A 8 0.403 0.258 -12.567 1.00 60.34 C ATOM 120 CG LEU A 8 1.143 1.096 -13.611 1.00 14.14 C ATOM 121 CD1 LEU A 8 1.124 2.567 -13.224 1.00 25.21 C ATOM 122 CD2 LEU A 8 2.573 0.603 -13.774 1.00 41.41 C ATOM 0 H LEU A 8 -0.256 -1.745 -11.149 1.00 23.52 H new ATOM 0 HA LEU A 8 -1.191 -0.647 -13.690 1.00 72.03 H new ATOM 0 HB2 LEU A 8 -0.317 0.900 -12.059 1.00 60.34 H new ATOM 0 HB3 LEU A 8 1.123 -0.070 -11.817 1.00 60.34 H new ATOM 0 HG LEU A 8 0.632 0.986 -14.567 1.00 14.14 H new ATOM 0 HD11 LEU A 8 1.655 3.148 -13.978 1.00 25.21 H new ATOM 0 HD12 LEU A 8 0.092 2.913 -13.159 1.00 25.21 H new ATOM 0 HD13 LEU A 8 1.611 2.695 -12.257 1.00 25.21 H new ATOM 0 HD21 LEU A 8 3.084 1.211 -14.521 1.00 41.41 H new ATOM 0 HD22 LEU A 8 3.096 0.683 -12.821 1.00 41.41 H new ATOM 0 HD23 LEU A 8 2.564 -0.438 -14.097 1.00 41.41 H new ATOM 134 N ASN A 9 0.994 -2.958 -13.503 1.00 21.32 N ATOM 135 CA ASN A 9 1.879 -3.837 -14.259 1.00 41.31 C ATOM 136 C ASN A 9 1.077 -4.854 -15.065 1.00 21.34 C ATOM 137 O ASN A 9 1.265 -4.992 -16.274 1.00 4.45 O ATOM 138 CB ASN A 9 2.841 -4.561 -13.315 1.00 44.24 C ATOM 139 CG ASN A 9 3.474 -5.780 -13.958 1.00 74.22 C ATOM 140 OD1 ASN A 9 2.932 -6.883 -13.889 1.00 33.51 O ATOM 141 ND2 ASN A 9 4.626 -5.586 -14.588 1.00 64.01 N ATOM 0 H ASN A 9 0.724 -3.317 -12.587 1.00 21.32 H new ATOM 0 HA ASN A 9 2.454 -3.223 -14.952 1.00 41.31 H new ATOM 0 HB2 ASN A 9 3.624 -3.872 -13.000 1.00 44.24 H new ATOM 0 HB3 ASN A 9 2.304 -4.865 -12.417 1.00 44.24 H new ATOM 0 HD21 ASN A 9 5.098 -6.369 -15.040 1.00 64.01 H new ATOM 0 HD22 ASN A 9 5.039 -4.654 -14.620 1.00 64.01 H new ATOM 148 N ARG A 10 0.182 -5.565 -14.386 1.00 40.22 N ATOM 149 CA ARG A 10 -0.648 -6.570 -15.038 1.00 74.32 C ATOM 150 C ARG A 10 -1.659 -5.916 -15.975 1.00 52.15 C ATOM 151 O ARG A 10 -2.302 -6.590 -16.780 1.00 64.43 O ATOM 152 CB ARG A 10 -1.379 -7.415 -13.993 1.00 22.22 C ATOM 153 CG ARG A 10 -0.446 -8.184 -13.072 1.00 31.34 C ATOM 154 CD ARG A 10 -1.221 -9.016 -12.062 1.00 14.34 C ATOM 155 NE ARG A 10 -1.166 -10.442 -12.369 1.00 60.33 N ATOM 156 CZ ARG A 10 -1.584 -11.390 -11.538 1.00 25.34 C ATOM 157 NH1 ARG A 10 -2.085 -11.065 -10.354 1.00 42.21 N ATOM 158 NH2 ARG A 10 -1.500 -12.667 -11.889 1.00 54.05 N ATOM 0 H ARG A 10 0.014 -5.463 -13.385 1.00 40.22 H new ATOM 0 HA ARG A 10 0.003 -7.216 -15.627 1.00 74.32 H new ATOM 0 HB2 ARG A 10 -2.015 -6.765 -13.392 1.00 22.22 H new ATOM 0 HB3 ARG A 10 -2.036 -8.120 -14.503 1.00 22.22 H new ATOM 0 HG2 ARG A 10 0.197 -8.835 -13.665 1.00 31.34 H new ATOM 0 HG3 ARG A 10 0.205 -7.486 -12.546 1.00 31.34 H new ATOM 0 HD2 ARG A 10 -0.816 -8.844 -11.065 1.00 14.34 H new ATOM 0 HD3 ARG A 10 -2.261 -8.689 -12.045 1.00 14.34 H new ATOM 0 HE ARG A 10 -0.785 -10.726 -13.272 1.00 60.33 H new ATOM 0 HH11 ARG A 10 -2.150 -10.085 -10.079 1.00 42.21 H new ATOM 0 HH12 ARG A 10 -2.405 -11.795 -9.718 1.00 42.21 H new ATOM 0 HH21 ARG A 10 -1.114 -12.922 -12.798 1.00 54.05 H new ATOM 0 HH22 ARG A 10 -1.821 -13.394 -11.250 1.00 54.05 H new ATOM 172 N SER A 11 -1.795 -4.598 -15.864 1.00 62.35 N ATOM 173 CA SER A 11 -2.730 -3.853 -16.699 1.00 34.23 C ATOM 174 C SER A 11 -2.218 -3.752 -18.132 1.00 74.23 C ATOM 175 O SER A 11 -3.001 -3.735 -19.083 1.00 22.45 O ATOM 176 CB SER A 11 -2.954 -2.453 -16.125 1.00 52.31 C ATOM 177 OG SER A 11 -1.778 -1.961 -15.506 1.00 31.31 O ATOM 0 H SER A 11 -1.270 -4.025 -15.204 1.00 62.35 H new ATOM 0 HA SER A 11 -3.678 -4.390 -16.708 1.00 34.23 H new ATOM 0 HB2 SER A 11 -3.260 -1.775 -16.921 1.00 52.31 H new ATOM 0 HB3 SER A 11 -3.767 -2.480 -15.399 1.00 52.31 H new ATOM 0 HG SER A 11 -1.721 -2.307 -14.591 1.00 31.31 H new ATOM 183 N TRP A 12 -0.900 -3.685 -18.279 1.00 72.03 N ATOM 184 CA TRP A 12 -0.282 -3.585 -19.597 1.00 34.43 C ATOM 185 C TRP A 12 -0.821 -4.662 -20.533 1.00 45.41 C ATOM 186 O TRP A 12 -1.128 -4.391 -21.695 1.00 13.34 O ATOM 187 CB TRP A 12 1.238 -3.707 -19.480 1.00 51.02 C ATOM 188 CG TRP A 12 1.961 -2.431 -19.789 1.00 22.04 C ATOM 189 CD1 TRP A 12 2.811 -2.202 -20.833 1.00 71.40 C ATOM 190 CD2 TRP A 12 1.899 -1.210 -19.044 1.00 44.52 C ATOM 191 NE1 TRP A 12 3.281 -0.912 -20.783 1.00 21.22 N ATOM 192 CE2 TRP A 12 2.736 -0.282 -19.695 1.00 63.24 C ATOM 193 CE3 TRP A 12 1.217 -0.808 -17.893 1.00 22.24 C ATOM 194 CZ2 TRP A 12 2.908 1.019 -19.231 1.00 2.12 C ATOM 195 CZ3 TRP A 12 1.389 0.483 -17.433 1.00 1.44 C ATOM 196 CH2 TRP A 12 2.228 1.385 -18.101 1.00 62.10 C ATOM 0 H TRP A 12 -0.238 -3.698 -17.503 1.00 72.03 H new ATOM 0 HA TRP A 12 -0.530 -2.609 -20.015 1.00 34.43 H new ATOM 0 HB2 TRP A 12 1.493 -4.025 -18.469 1.00 51.02 H new ATOM 0 HB3 TRP A 12 1.586 -4.487 -20.157 1.00 51.02 H new ATOM 0 HD1 TRP A 12 3.075 -2.928 -21.587 1.00 71.40 H new ATOM 0 HE1 TRP A 12 3.930 -0.491 -21.448 1.00 21.22 H new ATOM 0 HE3 TRP A 12 0.567 -1.495 -17.372 1.00 22.24 H new ATOM 0 HZ2 TRP A 12 3.555 1.715 -19.744 1.00 2.12 H new ATOM 0 HZ3 TRP A 12 0.868 0.803 -16.543 1.00 1.44 H new ATOM 0 HH2 TRP A 12 2.340 2.388 -17.717 1.00 62.10 H new ATOM 207 N LEU A 13 -0.932 -5.883 -20.022 1.00 11.41 N ATOM 208 CA LEU A 13 -1.434 -7.001 -20.813 1.00 51.54 C ATOM 209 C LEU A 13 -2.850 -7.377 -20.388 1.00 3.31 C ATOM 210 O LEU A 13 -3.504 -8.199 -21.028 1.00 45.12 O ATOM 211 CB LEU A 13 -0.508 -8.209 -20.669 1.00 61.45 C ATOM 212 CG LEU A 13 -0.536 -8.919 -19.315 1.00 70.14 C ATOM 213 CD1 LEU A 13 -1.264 -10.250 -19.425 1.00 52.32 C ATOM 214 CD2 LEU A 13 0.878 -9.124 -18.791 1.00 72.44 C ATOM 0 H LEU A 13 -0.681 -6.124 -19.063 1.00 11.41 H new ATOM 0 HA LEU A 13 -1.459 -6.692 -21.858 1.00 51.54 H new ATOM 0 HB2 LEU A 13 -0.766 -8.933 -21.442 1.00 61.45 H new ATOM 0 HB3 LEU A 13 0.514 -7.884 -20.865 1.00 61.45 H new ATOM 0 HG LEU A 13 -1.077 -8.290 -18.608 1.00 70.14 H new ATOM 0 HD11 LEU A 13 -1.274 -10.741 -18.452 1.00 52.32 H new ATOM 0 HD12 LEU A 13 -2.288 -10.078 -19.755 1.00 52.32 H new ATOM 0 HD13 LEU A 13 -0.752 -10.886 -20.147 1.00 52.32 H new ATOM 0 HD21 LEU A 13 0.839 -9.631 -17.827 1.00 72.44 H new ATOM 0 HD22 LEU A 13 1.443 -9.732 -19.497 1.00 72.44 H new ATOM 0 HD23 LEU A 13 1.366 -8.157 -18.673 1.00 72.44 H new ATOM 226 N GLY A 14 -3.318 -6.767 -19.303 1.00 51.21 N ATOM 227 CA GLY A 14 -4.654 -7.049 -18.812 1.00 31.21 C ATOM 228 C GLY A 14 -5.734 -6.458 -19.696 1.00 40.12 C ATOM 229 O GLY A 14 -6.850 -6.977 -19.758 1.00 4.42 O ATOM 0 H GLY A 14 -2.796 -6.083 -18.756 1.00 51.21 H new ATOM 0 HA2 GLY A 14 -4.793 -8.128 -18.746 1.00 31.21 H new ATOM 0 HA3 GLY A 14 -4.758 -6.652 -17.802 1.00 31.21 H new ATOM 233 N LEU A 15 -5.404 -5.369 -20.382 1.00 14.12 N ATOM 234 CA LEU A 15 -6.355 -4.705 -21.266 1.00 53.35 C ATOM 235 C LEU A 15 -5.641 -4.069 -22.455 1.00 72.41 C ATOM 236 O LEU A 15 -5.965 -2.954 -22.863 1.00 15.11 O ATOM 237 CB LEU A 15 -7.138 -3.639 -20.498 1.00 11.41 C ATOM 238 CG LEU A 15 -8.634 -3.553 -20.805 1.00 3.53 C ATOM 239 CD1 LEU A 15 -9.357 -4.786 -20.286 1.00 1.45 C ATOM 240 CD2 LEU A 15 -9.230 -2.289 -20.202 1.00 1.12 C ATOM 0 H LEU A 15 -4.485 -4.927 -20.343 1.00 14.12 H new ATOM 0 HA LEU A 15 -7.049 -5.457 -21.642 1.00 53.35 H new ATOM 0 HB2 LEU A 15 -7.017 -3.826 -19.431 1.00 11.41 H new ATOM 0 HB3 LEU A 15 -6.689 -2.668 -20.704 1.00 11.41 H new ATOM 0 HG LEU A 15 -8.762 -3.511 -21.887 1.00 3.53 H new ATOM 0 HD11 LEU A 15 -10.420 -4.707 -20.513 1.00 1.45 H new ATOM 0 HD12 LEU A 15 -8.949 -5.676 -20.765 1.00 1.45 H new ATOM 0 HD13 LEU A 15 -9.221 -4.860 -19.207 1.00 1.45 H new ATOM 0 HD21 LEU A 15 -10.295 -2.244 -20.430 1.00 1.12 H new ATOM 0 HD22 LEU A 15 -9.091 -2.301 -19.121 1.00 1.12 H new ATOM 0 HD23 LEU A 15 -8.732 -1.415 -20.622 1.00 1.12 H new ATOM 252 N ARG A 16 -4.669 -4.788 -23.008 1.00 12.32 N ATOM 253 CA ARG A 16 -3.910 -4.295 -24.150 1.00 41.45 C ATOM 254 C ARG A 16 -3.438 -2.863 -23.913 1.00 12.00 C ATOM 255 O ARG A 16 -3.518 -2.016 -24.803 1.00 72.11 O ATOM 256 CB ARG A 16 -4.760 -4.359 -25.421 1.00 1.33 C ATOM 257 CG ARG A 16 -3.961 -4.164 -26.699 1.00 23.21 C ATOM 258 CD ARG A 16 -4.097 -5.360 -27.628 1.00 43.04 C ATOM 259 NE ARG A 16 -3.582 -5.076 -28.965 1.00 45.41 N ATOM 260 CZ ARG A 16 -3.221 -6.018 -29.829 1.00 43.54 C ATOM 261 NH1 ARG A 16 -3.319 -7.298 -29.499 1.00 2.20 N ATOM 262 NH2 ARG A 16 -2.761 -5.680 -31.027 1.00 51.54 N ATOM 0 H ARG A 16 -4.389 -5.714 -22.683 1.00 12.32 H new ATOM 0 HA ARG A 16 -3.034 -4.932 -24.274 1.00 41.45 H new ATOM 0 HB2 ARG A 16 -5.265 -5.324 -25.462 1.00 1.33 H new ATOM 0 HB3 ARG A 16 -5.536 -3.595 -25.368 1.00 1.33 H new ATOM 0 HG2 ARG A 16 -4.303 -3.264 -27.210 1.00 23.21 H new ATOM 0 HG3 ARG A 16 -2.910 -4.011 -26.453 1.00 23.21 H new ATOM 0 HD2 ARG A 16 -3.560 -6.210 -27.206 1.00 43.04 H new ATOM 0 HD3 ARG A 16 -5.146 -5.648 -27.697 1.00 43.04 H new ATOM 0 HE ARG A 16 -3.495 -4.101 -29.251 1.00 45.41 H new ATOM 0 HH11 ARG A 16 -3.672 -7.562 -28.579 1.00 2.20 H new ATOM 0 HH12 ARG A 16 -3.041 -8.019 -30.165 1.00 2.20 H new ATOM 0 HH21 ARG A 16 -2.684 -4.696 -31.285 1.00 51.54 H new ATOM 0 HH22 ARG A 16 -2.484 -6.404 -31.690 1.00 51.54 H new ATOM 276 N PHE A 17 -2.947 -2.600 -22.707 1.00 12.25 N ATOM 277 CA PHE A 17 -2.464 -1.271 -22.351 1.00 51.40 C ATOM 278 C PHE A 17 -3.617 -0.273 -22.282 1.00 61.34 C ATOM 279 O PHE A 17 -3.489 0.872 -22.718 1.00 72.21 O ATOM 280 CB PHE A 17 -1.423 -0.795 -23.366 1.00 41.23 C ATOM 281 CG PHE A 17 -0.541 -1.896 -23.882 1.00 35.10 C ATOM 282 CD1 PHE A 17 0.423 -2.468 -23.068 1.00 1.10 C ATOM 283 CD2 PHE A 17 -0.678 -2.360 -25.180 1.00 63.14 C ATOM 284 CE1 PHE A 17 1.236 -3.481 -23.540 1.00 50.14 C ATOM 285 CE2 PHE A 17 0.132 -3.373 -25.658 1.00 61.22 C ATOM 286 CZ PHE A 17 1.090 -3.935 -24.837 1.00 35.04 C ATOM 0 H PHE A 17 -2.873 -3.290 -21.959 1.00 12.25 H new ATOM 0 HA PHE A 17 -2.000 -1.332 -21.366 1.00 51.40 H new ATOM 0 HB2 PHE A 17 -1.935 -0.326 -24.207 1.00 41.23 H new ATOM 0 HB3 PHE A 17 -0.801 -0.028 -22.904 1.00 41.23 H new ATOM 0 HD1 PHE A 17 0.541 -2.118 -22.053 1.00 1.10 H new ATOM 0 HD2 PHE A 17 -1.426 -1.925 -25.826 1.00 63.14 H new ATOM 0 HE1 PHE A 17 1.985 -3.917 -22.896 1.00 50.14 H new ATOM 0 HE2 PHE A 17 0.016 -3.725 -26.673 1.00 61.22 H new ATOM 0 HZ PHE A 17 1.723 -4.727 -25.208 1.00 35.04 H new ATOM 296 N LEU A 18 -4.742 -0.716 -21.733 1.00 73.31 N ATOM 297 CA LEU A 18 -5.919 0.136 -21.607 1.00 55.21 C ATOM 298 C LEU A 18 -6.329 0.286 -20.146 1.00 13.15 C ATOM 299 O LEU A 18 -6.901 1.303 -19.752 1.00 44.20 O ATOM 300 CB LEU A 18 -7.081 -0.442 -22.418 1.00 0.44 C ATOM 301 CG LEU A 18 -8.208 0.532 -22.764 1.00 44.53 C ATOM 302 CD1 LEU A 18 -7.785 1.456 -23.896 1.00 73.14 C ATOM 303 CD2 LEU A 18 -9.473 -0.226 -23.136 1.00 70.33 C ATOM 0 H LEU A 18 -4.864 -1.661 -21.368 1.00 73.31 H new ATOM 0 HA LEU A 18 -5.666 1.122 -21.997 1.00 55.21 H new ATOM 0 HB2 LEU A 18 -6.682 -0.850 -23.347 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -7.507 -1.276 -21.861 1.00 0.44 H new ATOM 0 HG LEU A 18 -8.419 1.141 -21.885 1.00 44.53 H new ATOM 0 HD11 LEU A 18 -8.599 2.142 -24.129 1.00 73.14 H new ATOM 0 HD12 LEU A 18 -6.906 2.025 -23.592 1.00 73.14 H new ATOM 0 HD13 LEU A 18 -7.546 0.864 -24.779 1.00 73.14 H new ATOM 0 HD21 LEU A 18 -10.264 0.483 -23.379 1.00 70.33 H new ATOM 0 HD22 LEU A 18 -9.276 -0.860 -24.000 1.00 70.33 H new ATOM 0 HD23 LEU A 18 -9.787 -0.845 -22.296 1.00 70.33 H new ATOM 315 N ARG A 19 -6.032 -0.732 -19.345 1.00 63.44 N ATOM 316 CA ARG A 19 -6.368 -0.713 -17.927 1.00 73.40 C ATOM 317 C ARG A 19 -5.372 0.136 -17.143 1.00 62.41 C ATOM 318 O ARG A 19 -5.677 0.621 -16.054 1.00 43.43 O ATOM 319 CB ARG A 19 -6.392 -2.137 -17.368 1.00 35.13 C ATOM 320 CG ARG A 19 -7.785 -2.623 -16.999 1.00 4.13 C ATOM 321 CD ARG A 19 -7.864 -4.142 -17.001 1.00 44.53 C ATOM 322 NE ARG A 19 -8.622 -4.652 -15.863 1.00 32.14 N ATOM 323 CZ ARG A 19 -8.821 -5.945 -15.632 1.00 72.14 C ATOM 324 NH1 ARG A 19 -8.320 -6.854 -16.458 1.00 1.43 N ATOM 325 NH2 ARG A 19 -9.523 -6.332 -14.574 1.00 44.34 N ATOM 0 H ARG A 19 -5.559 -1.581 -19.655 1.00 63.44 H new ATOM 0 HA ARG A 19 -7.359 -0.271 -17.820 1.00 73.40 H new ATOM 0 HB2 ARG A 19 -5.963 -2.815 -18.106 1.00 35.13 H new ATOM 0 HB3 ARG A 19 -5.755 -2.182 -16.485 1.00 35.13 H new ATOM 0 HG2 ARG A 19 -8.054 -2.245 -16.013 1.00 4.13 H new ATOM 0 HG3 ARG A 19 -8.511 -2.219 -17.704 1.00 4.13 H new ATOM 0 HD2 ARG A 19 -8.329 -4.479 -17.927 1.00 44.53 H new ATOM 0 HD3 ARG A 19 -6.856 -4.557 -16.981 1.00 44.53 H new ATOM 0 HE ARG A 19 -9.021 -3.979 -15.209 1.00 32.14 H new ATOM 0 HH11 ARG A 19 -7.781 -6.561 -17.273 1.00 1.43 H new ATOM 0 HH12 ARG A 19 -8.474 -7.846 -16.279 1.00 1.43 H new ATOM 0 HH21 ARG A 19 -9.911 -5.636 -13.937 1.00 44.34 H new ATOM 0 HH22 ARG A 19 -9.675 -7.325 -14.398 1.00 44.34 H new ATOM 339 N ALA A 20 -4.180 0.309 -17.705 1.00 2.33 N ATOM 340 CA ALA A 20 -3.139 1.100 -17.059 1.00 54.45 C ATOM 341 C ALA A 20 -3.078 2.508 -17.643 1.00 72.35 C ATOM 342 O ALA A 20 -2.924 3.488 -16.913 1.00 65.25 O ATOM 343 CB ALA A 20 -1.790 0.411 -17.197 1.00 72.41 C ATOM 0 H ALA A 20 -3.911 -0.088 -18.605 1.00 2.33 H new ATOM 0 HA ALA A 20 -3.385 1.184 -16.000 1.00 54.45 H new ATOM 0 HB1 ALA A 20 -1.023 1.013 -16.710 1.00 72.41 H new ATOM 0 HB2 ALA A 20 -1.833 -0.571 -16.727 1.00 72.41 H new ATOM 0 HB3 ALA A 20 -1.546 0.297 -18.253 1.00 72.41 H new ATOM 349 N LEU A 21 -3.200 2.601 -18.963 1.00 5.30 N ATOM 350 CA LEU A 21 -3.157 3.890 -19.646 1.00 33.23 C ATOM 351 C LEU A 21 -4.284 4.798 -19.164 1.00 41.42 C ATOM 352 O LEU A 21 -4.242 6.013 -19.360 1.00 42.11 O ATOM 353 CB LEU A 21 -3.259 3.691 -21.159 1.00 63.10 C ATOM 354 CG LEU A 21 -2.401 4.621 -22.017 1.00 42.32 C ATOM 355 CD1 LEU A 21 -1.472 3.816 -22.913 1.00 55.22 C ATOM 356 CD2 LEU A 21 -3.281 5.543 -22.849 1.00 33.50 C ATOM 0 H LEU A 21 -3.329 1.800 -19.581 1.00 5.30 H new ATOM 0 HA LEU A 21 -2.205 4.367 -19.412 1.00 33.23 H new ATOM 0 HB2 LEU A 21 -2.985 2.661 -21.389 1.00 63.10 H new ATOM 0 HB3 LEU A 21 -4.301 3.817 -21.453 1.00 63.10 H new ATOM 0 HG LEU A 21 -1.791 5.235 -21.354 1.00 42.32 H new ATOM 0 HD11 LEU A 21 -0.869 4.495 -23.516 1.00 55.22 H new ATOM 0 HD12 LEU A 21 -0.817 3.199 -22.298 1.00 55.22 H new ATOM 0 HD13 LEU A 21 -2.063 3.176 -23.568 1.00 55.22 H new ATOM 0 HD21 LEU A 21 -2.653 6.198 -23.453 1.00 33.50 H new ATOM 0 HD22 LEU A 21 -3.918 4.946 -23.502 1.00 33.50 H new ATOM 0 HD23 LEU A 21 -3.903 6.146 -22.188 1.00 33.50 H new ATOM 368 N ARG A 22 -5.289 4.202 -18.532 1.00 20.33 N ATOM 369 CA ARG A 22 -6.426 4.957 -18.021 1.00 55.20 C ATOM 370 C ARG A 22 -6.239 5.290 -16.544 1.00 32.44 C ATOM 371 O ARG A 22 -7.007 6.062 -15.968 1.00 4.21 O ATOM 372 CB ARG A 22 -7.721 4.166 -18.217 1.00 21.23 C ATOM 373 CG ARG A 22 -8.969 5.033 -18.231 1.00 41.35 C ATOM 374 CD ARG A 22 -8.947 6.020 -19.388 1.00 54.40 C ATOM 375 NE ARG A 22 -8.542 5.388 -20.640 1.00 74.43 N ATOM 376 CZ ARG A 22 -9.368 4.688 -21.411 1.00 21.12 C ATOM 377 NH1 ARG A 22 -10.637 4.533 -21.059 1.00 23.30 N ATOM 378 NH2 ARG A 22 -8.925 4.142 -22.536 1.00 44.21 N ATOM 0 H ARG A 22 -5.339 3.198 -18.361 1.00 20.33 H new ATOM 0 HA ARG A 22 -6.490 5.890 -18.580 1.00 55.20 H new ATOM 0 HB2 ARG A 22 -7.661 3.615 -19.156 1.00 21.23 H new ATOM 0 HB3 ARG A 22 -7.810 3.428 -17.419 1.00 21.23 H new ATOM 0 HG2 ARG A 22 -9.853 4.400 -18.308 1.00 41.35 H new ATOM 0 HG3 ARG A 22 -9.047 5.576 -17.289 1.00 41.35 H new ATOM 0 HD2 ARG A 22 -9.937 6.460 -19.508 1.00 54.40 H new ATOM 0 HD3 ARG A 22 -8.262 6.835 -19.156 1.00 54.40 H new ATOM 0 HE ARG A 22 -7.572 5.489 -20.940 1.00 74.43 H new ATOM 0 HH11 ARG A 22 -10.981 4.951 -20.195 1.00 23.30 H new ATOM 0 HH12 ARG A 22 -11.269 3.995 -21.652 1.00 23.30 H new ATOM 0 HH21 ARG A 22 -7.950 4.259 -22.810 1.00 44.21 H new ATOM 0 HH22 ARG A 22 -9.560 3.605 -23.127 1.00 44.21 H new ATOM 392 N LEU A 23 -5.215 4.701 -15.935 1.00 74.04 N ATOM 393 CA LEU A 23 -4.927 4.934 -14.524 1.00 61.25 C ATOM 394 C LEU A 23 -3.689 5.810 -14.359 1.00 34.10 C ATOM 395 O LEU A 23 -3.504 6.450 -13.323 1.00 61.24 O ATOM 396 CB LEU A 23 -4.724 3.603 -13.799 1.00 32.43 C ATOM 397 CG LEU A 23 -5.191 3.554 -12.344 1.00 34.45 C ATOM 398 CD1 LEU A 23 -6.617 3.032 -12.258 1.00 54.10 C ATOM 399 CD2 LEU A 23 -4.255 2.690 -11.512 1.00 22.35 C ATOM 0 H LEU A 23 -4.571 4.059 -16.396 1.00 74.04 H new ATOM 0 HA LEU A 23 -5.779 5.454 -14.085 1.00 61.25 H new ATOM 0 HB2 LEU A 23 -5.249 2.826 -14.355 1.00 32.43 H new ATOM 0 HB3 LEU A 23 -3.663 3.354 -13.828 1.00 32.43 H new ATOM 0 HG LEU A 23 -5.172 4.567 -11.943 1.00 34.45 H new ATOM 0 HD11 LEU A 23 -6.932 3.004 -11.215 1.00 54.10 H new ATOM 0 HD12 LEU A 23 -7.280 3.690 -12.820 1.00 54.10 H new ATOM 0 HD13 LEU A 23 -6.663 2.027 -12.678 1.00 54.10 H new ATOM 0 HD21 LEU A 23 -4.603 2.667 -10.479 1.00 22.35 H new ATOM 0 HD22 LEU A 23 -4.242 1.677 -11.913 1.00 22.35 H new ATOM 0 HD23 LEU A 23 -3.248 3.107 -11.546 1.00 22.35 H new ATOM 411 N ILE A 24 -2.847 5.835 -15.386 1.00 52.34 N ATOM 412 CA ILE A 24 -1.629 6.636 -15.356 1.00 34.34 C ATOM 413 C ILE A 24 -1.837 7.979 -16.047 1.00 64.24 C ATOM 414 O ILE A 24 -1.048 8.907 -15.870 1.00 33.11 O ATOM 415 CB ILE A 24 -0.455 5.900 -16.028 1.00 52.33 C ATOM 416 CG1 ILE A 24 -0.213 4.551 -15.348 1.00 51.31 C ATOM 417 CG2 ILE A 24 0.802 6.756 -15.982 1.00 52.03 C ATOM 418 CD1 ILE A 24 -0.090 3.398 -16.319 1.00 53.24 C ATOM 0 H ILE A 24 -2.985 5.310 -16.249 1.00 52.34 H new ATOM 0 HA ILE A 24 -1.388 6.805 -14.307 1.00 34.34 H new ATOM 0 HB ILE A 24 -0.709 5.718 -17.072 1.00 52.33 H new ATOM 0 HG12 ILE A 24 0.698 4.612 -14.752 1.00 51.31 H new ATOM 0 HG13 ILE A 24 -1.033 4.349 -14.658 1.00 51.31 H new ATOM 0 HG21 ILE A 24 1.623 6.223 -16.461 1.00 52.03 H new ATOM 0 HG22 ILE A 24 0.623 7.694 -16.508 1.00 52.03 H new ATOM 0 HG23 ILE A 24 1.062 6.966 -14.944 1.00 52.03 H new ATOM 0 HD11 ILE A 24 0.080 2.474 -15.767 1.00 53.24 H new ATOM 0 HD12 ILE A 24 -1.009 3.310 -16.898 1.00 53.24 H new ATOM 0 HD13 ILE A 24 0.748 3.578 -16.993 1.00 53.24 H new ATOM 430 N GLN A 25 -2.903 8.074 -16.835 1.00 12.33 N ATOM 431 CA GLN A 25 -3.215 9.305 -17.552 1.00 64.13 C ATOM 432 C GLN A 25 -4.385 10.034 -16.900 1.00 61.14 C ATOM 433 O GLN A 25 -4.637 11.205 -17.185 1.00 64.15 O ATOM 434 CB GLN A 25 -3.540 8.999 -19.015 1.00 72.42 C ATOM 435 CG GLN A 25 -3.075 10.077 -19.981 1.00 31.15 C ATOM 436 CD GLN A 25 -4.086 10.355 -21.075 1.00 41.44 C ATOM 437 OE1 GLN A 25 -5.115 10.989 -20.839 1.00 73.54 O ATOM 438 NE2 GLN A 25 -3.797 9.883 -22.282 1.00 51.04 N ATOM 0 H GLN A 25 -3.565 7.314 -16.993 1.00 12.33 H new ATOM 0 HA GLN A 25 -2.339 9.952 -17.509 1.00 64.13 H new ATOM 0 HB2 GLN A 25 -3.077 8.052 -19.291 1.00 72.42 H new ATOM 0 HB3 GLN A 25 -4.617 8.869 -19.120 1.00 72.42 H new ATOM 0 HG2 GLN A 25 -2.882 10.996 -19.428 1.00 31.15 H new ATOM 0 HG3 GLN A 25 -2.131 9.772 -20.433 1.00 31.15 H new ATOM 0 HE21 GLN A 25 -2.933 9.363 -22.433 1.00 51.04 H new ATOM 0 HE22 GLN A 25 -4.439 10.041 -23.059 1.00 51.04 H new ATOM 447 N PHE A 26 -5.098 9.334 -16.024 1.00 63.32 N ATOM 448 CA PHE A 26 -6.243 9.914 -15.333 1.00 2.04 C ATOM 449 C PHE A 26 -5.814 11.094 -14.465 1.00 63.32 C ATOM 450 O PHE A 26 -6.537 12.082 -14.340 1.00 72.31 O ATOM 451 CB PHE A 26 -6.934 8.856 -14.469 1.00 43.43 C ATOM 452 CG PHE A 26 -7.955 9.426 -13.526 1.00 62.23 C ATOM 453 CD1 PHE A 26 -8.907 10.325 -13.977 1.00 14.44 C ATOM 454 CD2 PHE A 26 -7.961 9.062 -12.189 1.00 75.14 C ATOM 455 CE1 PHE A 26 -9.849 10.851 -13.112 1.00 3.14 C ATOM 456 CE2 PHE A 26 -8.900 9.584 -11.320 1.00 34.21 C ATOM 457 CZ PHE A 26 -9.844 10.480 -11.781 1.00 54.53 C ATOM 0 H PHE A 26 -4.903 8.364 -15.776 1.00 63.32 H new ATOM 0 HA PHE A 26 -6.945 10.275 -16.085 1.00 2.04 H new ATOM 0 HB2 PHE A 26 -7.418 8.127 -15.119 1.00 43.43 H new ATOM 0 HB3 PHE A 26 -6.180 8.319 -13.894 1.00 43.43 H new ATOM 0 HD1 PHE A 26 -8.914 10.619 -15.016 1.00 14.44 H new ATOM 0 HD2 PHE A 26 -7.224 8.363 -11.822 1.00 75.14 H new ATOM 0 HE1 PHE A 26 -10.587 11.550 -13.476 1.00 3.14 H new ATOM 0 HE2 PHE A 26 -8.896 9.291 -10.280 1.00 34.21 H new ATOM 0 HZ PHE A 26 -10.577 10.890 -11.102 1.00 54.53 H new ATOM 467 N SER A 27 -4.632 10.982 -13.868 1.00 4.14 N ATOM 468 CA SER A 27 -4.107 12.037 -13.008 1.00 60.31 C ATOM 469 C SER A 27 -3.579 13.202 -13.839 1.00 13.51 C ATOM 470 O SER A 27 -3.606 14.352 -13.401 1.00 41.10 O ATOM 471 CB SER A 27 -2.994 11.488 -12.114 1.00 3.15 C ATOM 472 OG SER A 27 -3.151 11.928 -10.776 1.00 10.13 O ATOM 0 H SER A 27 -4.020 10.172 -13.964 1.00 4.14 H new ATOM 0 HA SER A 27 -4.921 12.400 -12.381 1.00 60.31 H new ATOM 0 HB2 SER A 27 -3.002 10.398 -12.145 1.00 3.15 H new ATOM 0 HB3 SER A 27 -2.025 11.810 -12.495 1.00 3.15 H new ATOM 0 HG SER A 27 -2.428 11.562 -10.224 1.00 10.13 H new ATOM 478 N GLU A 28 -3.100 12.896 -15.040 1.00 73.45 N ATOM 479 CA GLU A 28 -2.565 13.918 -15.933 1.00 34.54 C ATOM 480 C GLU A 28 -3.673 14.530 -16.785 1.00 15.04 C ATOM 481 O GLU A 28 -4.368 13.826 -17.517 1.00 24.21 O ATOM 482 CB GLU A 28 -1.483 13.322 -16.835 1.00 40.14 C ATOM 483 CG GLU A 28 -0.076 13.769 -16.475 1.00 52.11 C ATOM 484 CD GLU A 28 0.152 15.245 -16.737 1.00 12.35 C ATOM 485 OE1 GLU A 28 0.437 15.604 -17.898 1.00 42.23 O ATOM 486 OE2 GLU A 28 0.045 16.041 -15.780 1.00 44.13 O ATOM 0 H GLU A 28 -3.071 11.949 -15.418 1.00 73.45 H new ATOM 0 HA GLU A 28 -2.125 14.705 -15.321 1.00 34.54 H new ATOM 0 HB2 GLU A 28 -1.535 12.235 -16.780 1.00 40.14 H new ATOM 0 HB3 GLU A 28 -1.690 13.600 -17.869 1.00 40.14 H new ATOM 0 HG2 GLU A 28 0.110 13.558 -15.422 1.00 52.11 H new ATOM 0 HG3 GLU A 28 0.644 13.186 -17.049 1.00 52.11 H new TER 493 GLU A 28