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 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 111:sc= 0.622 USER MOD Single : A 25 GLN : amide:sc= -0.194 K(o=-0.19,f=-0.98) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 1.373 0.473 -0.075 1.00 53.54 N ATOM 2 CA PRO A 1 1.980 0.411 -1.408 1.00 54.24 C ATOM 3 C PRO A 1 1.825 -0.962 -2.052 1.00 72.41 C ATOM 4 O PRO A 1 1.171 -1.848 -1.500 1.00 43.22 O ATOM 5 CB PRO A 1 3.456 0.713 -1.140 1.00 61.23 C ATOM 6 CG PRO A 1 3.676 0.303 0.275 1.00 33.20 C ATOM 7 CD PRO A 1 2.382 0.578 0.991 1.00 5.33 C ATOM 0 H2 PRO A 1 0.805 -0.361 0.077 1.00 53.54 H new ATOM 0 H3 PRO A 1 0.745 1.275 -0.026 1.00 53.54 H new ATOM 0 HA PRO A 1 1.508 1.105 -2.103 1.00 54.24 H new ATOM 0 HB2 PRO A 1 4.103 0.157 -1.818 1.00 61.23 H new ATOM 0 HB3 PRO A 1 3.676 1.771 -1.284 1.00 61.23 H new ATOM 0 HG2 PRO A 1 3.941 -0.752 0.339 1.00 33.20 H new ATOM 0 HG3 PRO A 1 4.496 0.865 0.721 1.00 33.20 H new ATOM 0 HD2 PRO A 1 2.202 -0.144 1.787 1.00 5.33 H new ATOM 0 HD3 PRO A 1 2.379 1.566 1.451 1.00 5.33 H new ATOM 15 N VAL A 2 2.431 -1.134 -3.223 1.00 14.11 N ATOM 16 CA VAL A 2 2.361 -2.401 -3.941 1.00 42.22 C ATOM 17 C VAL A 2 0.935 -2.701 -4.389 1.00 63.30 C ATOM 18 O VAL A 2 0.619 -3.826 -4.778 1.00 43.23 O ATOM 19 CB VAL A 2 2.872 -3.567 -3.074 1.00 14.44 C ATOM 20 CG1 VAL A 2 3.186 -4.778 -3.938 1.00 44.22 C ATOM 21 CG2 VAL A 2 4.093 -3.140 -2.274 1.00 44.10 C ATOM 0 H VAL A 2 2.976 -0.412 -3.694 1.00 14.11 H new ATOM 0 HA VAL A 2 3.001 -2.303 -4.818 1.00 42.22 H new ATOM 0 HB VAL A 2 2.086 -3.847 -2.372 1.00 14.44 H new ATOM 0 HG11 VAL A 2 3.546 -5.591 -3.308 1.00 44.22 H new ATOM 0 HG12 VAL A 2 2.284 -5.096 -4.461 1.00 44.22 H new ATOM 0 HG13 VAL A 2 3.954 -4.516 -4.666 1.00 44.22 H new ATOM 0 HG21 VAL A 2 4.441 -3.976 -1.667 1.00 44.10 H new ATOM 0 HG22 VAL A 2 4.886 -2.832 -2.956 1.00 44.10 H new ATOM 0 HG23 VAL A 2 3.829 -2.305 -1.625 1.00 44.10 H new ATOM 31 N PHE A 3 0.077 -1.688 -4.332 1.00 21.32 N ATOM 32 CA PHE A 3 -1.317 -1.844 -4.731 1.00 42.41 C ATOM 33 C PHE A 3 -1.550 -1.273 -6.127 1.00 5.51 C ATOM 34 O PHE A 3 -2.481 -1.672 -6.826 1.00 11.51 O ATOM 35 CB PHE A 3 -2.238 -1.151 -3.724 1.00 70.55 C ATOM 36 CG PHE A 3 -2.479 -1.957 -2.480 1.00 4.13 C ATOM 37 CD1 PHE A 3 -2.950 -3.257 -2.561 1.00 22.54 C ATOM 38 CD2 PHE A 3 -2.233 -1.414 -1.229 1.00 11.10 C ATOM 39 CE1 PHE A 3 -3.173 -4.000 -1.417 1.00 22.43 C ATOM 40 CE2 PHE A 3 -2.454 -2.152 -0.081 1.00 62.25 C ATOM 41 CZ PHE A 3 -2.923 -3.448 -0.176 1.00 13.43 C ATOM 0 H PHE A 3 0.322 -0.751 -4.014 1.00 21.32 H new ATOM 0 HA PHE A 3 -1.547 -2.909 -4.750 1.00 42.41 H new ATOM 0 HB2 PHE A 3 -1.803 -0.191 -3.447 1.00 70.55 H new ATOM 0 HB3 PHE A 3 -3.195 -0.941 -4.203 1.00 70.55 H new ATOM 0 HD1 PHE A 3 -3.145 -3.695 -3.529 1.00 22.54 H new ATOM 0 HD2 PHE A 3 -1.864 -0.402 -1.150 1.00 11.10 H new ATOM 0 HE1 PHE A 3 -3.543 -5.012 -1.494 1.00 22.43 H new ATOM 0 HE2 PHE A 3 -2.260 -1.716 0.888 1.00 62.25 H new ATOM 0 HZ PHE A 3 -3.094 -4.028 0.719 1.00 13.43 H new ATOM 51 N VAL A 4 -0.696 -0.335 -6.526 1.00 41.10 N ATOM 52 CA VAL A 4 -0.807 0.292 -7.838 1.00 31.42 C ATOM 53 C VAL A 4 0.115 -0.382 -8.848 1.00 53.43 C ATOM 54 O VAL A 4 -0.201 -0.461 -10.035 1.00 72.54 O ATOM 55 CB VAL A 4 -0.470 1.793 -7.773 1.00 12.20 C ATOM 56 CG1 VAL A 4 1.014 1.997 -7.512 1.00 64.31 C ATOM 57 CG2 VAL A 4 -0.895 2.490 -9.057 1.00 22.01 C ATOM 0 H VAL A 4 0.080 0.007 -5.959 1.00 41.10 H new ATOM 0 HA VAL A 4 -1.842 0.174 -8.159 1.00 31.42 H new ATOM 0 HB VAL A 4 -1.024 2.236 -6.945 1.00 12.20 H new ATOM 0 HG11 VAL A 4 1.233 3.064 -7.469 1.00 64.31 H new ATOM 0 HG12 VAL A 4 1.284 1.533 -6.563 1.00 64.31 H new ATOM 0 HG13 VAL A 4 1.591 1.540 -8.316 1.00 64.31 H new ATOM 0 HG21 VAL A 4 -0.649 3.550 -8.994 1.00 22.01 H new ATOM 0 HG22 VAL A 4 -0.371 2.046 -9.903 1.00 22.01 H new ATOM 0 HG23 VAL A 4 -1.970 2.374 -9.195 1.00 22.01 H new ATOM 67 N SER A 5 1.256 -0.865 -8.369 1.00 63.52 N ATOM 68 CA SER A 5 2.227 -1.530 -9.231 1.00 53.34 C ATOM 69 C SER A 5 1.724 -2.907 -9.655 1.00 4.34 C ATOM 70 O SER A 5 2.080 -3.410 -10.720 1.00 44.34 O ATOM 71 CB SER A 5 3.571 -1.663 -8.514 1.00 21.25 C ATOM 72 OG SER A 5 4.402 -0.545 -8.774 1.00 72.25 O ATOM 0 H SER A 5 1.532 -0.809 -7.389 1.00 63.52 H new ATOM 0 HA SER A 5 2.360 -0.920 -10.125 1.00 53.34 H new ATOM 0 HB2 SER A 5 3.406 -1.755 -7.441 1.00 21.25 H new ATOM 0 HB3 SER A 5 4.071 -2.575 -8.839 1.00 21.25 H new ATOM 0 HG SER A 5 5.254 -0.654 -8.303 1.00 72.25 H new ATOM 78 N VAL A 6 0.894 -3.512 -8.811 1.00 41.11 N ATOM 79 CA VAL A 6 0.341 -4.830 -9.097 1.00 30.33 C ATOM 80 C VAL A 6 -0.894 -4.728 -9.985 1.00 43.41 C ATOM 81 O VAL A 6 -1.266 -5.687 -10.661 1.00 53.33 O ATOM 82 CB VAL A 6 -0.033 -5.575 -7.801 1.00 42.31 C ATOM 83 CG1 VAL A 6 -0.634 -6.935 -8.121 1.00 42.10 C ATOM 84 CG2 VAL A 6 1.184 -5.719 -6.900 1.00 2.00 C ATOM 0 H VAL A 6 0.590 -3.110 -7.924 1.00 41.11 H new ATOM 0 HA VAL A 6 1.116 -5.391 -9.620 1.00 30.33 H new ATOM 0 HB VAL A 6 -0.783 -4.990 -7.269 1.00 42.31 H new ATOM 0 HG11 VAL A 6 -0.892 -7.446 -7.193 1.00 42.10 H new ATOM 0 HG12 VAL A 6 -1.532 -6.803 -8.724 1.00 42.10 H new ATOM 0 HG13 VAL A 6 0.091 -7.532 -8.675 1.00 42.10 H new ATOM 0 HG21 VAL A 6 0.902 -6.247 -5.989 1.00 2.00 H new ATOM 0 HG22 VAL A 6 1.958 -6.282 -7.421 1.00 2.00 H new ATOM 0 HG23 VAL A 6 1.565 -4.731 -6.643 1.00 2.00 H new ATOM 94 N TYR A 7 -1.524 -3.558 -9.979 1.00 71.42 N ATOM 95 CA TYR A 7 -2.719 -3.330 -10.783 1.00 62.34 C ATOM 96 C TYR A 7 -2.358 -2.723 -12.136 1.00 25.43 C ATOM 97 O TYR A 7 -3.094 -2.871 -13.112 1.00 44.54 O ATOM 98 CB TYR A 7 -3.690 -2.410 -10.042 1.00 60.00 C ATOM 99 CG TYR A 7 -5.021 -3.058 -9.732 1.00 4.32 C ATOM 100 CD1 TYR A 7 -5.087 -4.238 -9.002 1.00 72.41 C ATOM 101 CD2 TYR A 7 -6.211 -2.490 -10.169 1.00 42.01 C ATOM 102 CE1 TYR A 7 -6.300 -4.834 -8.717 1.00 35.32 C ATOM 103 CE2 TYR A 7 -7.429 -3.078 -9.887 1.00 44.02 C ATOM 104 CZ TYR A 7 -7.468 -4.250 -9.161 1.00 73.00 C ATOM 105 OH TYR A 7 -8.679 -4.840 -8.879 1.00 53.44 O ATOM 0 H TYR A 7 -1.227 -2.754 -9.427 1.00 71.42 H new ATOM 0 HA TYR A 7 -3.200 -4.293 -10.954 1.00 62.34 H new ATOM 0 HB2 TYR A 7 -3.229 -2.084 -9.110 1.00 60.00 H new ATOM 0 HB3 TYR A 7 -3.861 -1.517 -10.643 1.00 60.00 H new ATOM 0 HD1 TYR A 7 -4.174 -4.697 -8.651 1.00 72.41 H new ATOM 0 HD2 TYR A 7 -6.184 -1.573 -10.739 1.00 42.01 H new ATOM 0 HE1 TYR A 7 -6.334 -5.752 -8.150 1.00 35.32 H new ATOM 0 HE2 TYR A 7 -8.345 -2.623 -10.233 1.00 44.02 H new ATOM 0 HH TYR A 7 -9.402 -4.301 -9.262 1.00 53.44 H new ATOM 115 N LEU A 8 -1.219 -2.041 -12.185 1.00 62.22 N ATOM 116 CA LEU A 8 -0.757 -1.411 -13.417 1.00 70.54 C ATOM 117 C LEU A 8 0.180 -2.339 -14.185 1.00 2.43 C ATOM 118 O LEU A 8 0.548 -2.060 -15.325 1.00 72.22 O ATOM 119 CB LEU A 8 -0.046 -0.094 -13.105 1.00 1.24 C ATOM 120 CG LEU A 8 0.023 0.920 -14.247 1.00 75.24 C ATOM 121 CD1 LEU A 8 -1.198 1.826 -14.231 1.00 14.43 C ATOM 122 CD2 LEU A 8 1.300 1.741 -14.156 1.00 3.20 C ATOM 0 H LEU A 8 -0.598 -1.910 -11.386 1.00 62.22 H new ATOM 0 HA LEU A 8 -1.628 -1.207 -14.040 1.00 70.54 H new ATOM 0 HB2 LEU A 8 -0.549 0.375 -12.259 1.00 1.24 H new ATOM 0 HB3 LEU A 8 0.971 -0.321 -12.785 1.00 1.24 H new ATOM 0 HG LEU A 8 0.033 0.375 -15.191 1.00 75.24 H new ATOM 0 HD11 LEU A 8 -1.131 2.541 -15.051 1.00 14.43 H new ATOM 0 HD12 LEU A 8 -2.099 1.224 -14.347 1.00 14.43 H new ATOM 0 HD13 LEU A 8 -1.240 2.363 -13.284 1.00 14.43 H new ATOM 0 HD21 LEU A 8 1.331 2.457 -14.977 1.00 3.20 H new ATOM 0 HD22 LEU A 8 1.322 2.276 -13.207 1.00 3.20 H new ATOM 0 HD23 LEU A 8 2.164 1.079 -14.219 1.00 3.20 H new ATOM 134 N ASN A 9 0.561 -3.443 -13.551 1.00 21.00 N ATOM 135 CA ASN A 9 1.454 -4.413 -14.175 1.00 3.32 C ATOM 136 C ASN A 9 0.666 -5.431 -14.992 1.00 73.23 C ATOM 137 O ASN A 9 0.883 -5.579 -16.195 1.00 52.21 O ATOM 138 CB ASN A 9 2.286 -5.131 -13.110 1.00 15.44 C ATOM 139 CG ASN A 9 2.890 -6.423 -13.622 1.00 64.24 C ATOM 140 OD1 ASN A 9 2.630 -7.500 -13.085 1.00 2.45 O ATOM 141 ND2 ASN A 9 3.703 -6.322 -14.668 1.00 30.11 N ATOM 0 H ASN A 9 0.266 -3.688 -12.606 1.00 21.00 H new ATOM 0 HA ASN A 9 2.123 -3.874 -14.846 1.00 3.32 H new ATOM 0 HB2 ASN A 9 3.083 -4.470 -12.770 1.00 15.44 H new ATOM 0 HB3 ASN A 9 1.658 -5.345 -12.245 1.00 15.44 H new ATOM 0 HD21 ASN A 9 4.140 -7.158 -15.057 1.00 30.11 H new ATOM 0 HD22 ASN A 9 3.891 -5.409 -15.082 1.00 30.11 H new ATOM 148 N ARG A 10 -0.250 -6.131 -14.331 1.00 55.10 N ATOM 149 CA ARG A 10 -1.071 -7.136 -14.996 1.00 11.12 C ATOM 150 C ARG A 10 -1.988 -6.491 -16.031 1.00 13.02 C ATOM 151 O ARG A 10 -2.404 -7.135 -16.994 1.00 32.33 O ATOM 152 CB ARG A 10 -1.904 -7.905 -13.969 1.00 74.22 C ATOM 153 CG ARG A 10 -1.978 -9.399 -14.241 1.00 11.12 C ATOM 154 CD ARG A 10 -2.692 -10.135 -13.118 1.00 12.32 C ATOM 155 NE ARG A 10 -1.823 -11.107 -12.460 1.00 44.54 N ATOM 156 CZ ARG A 10 -1.512 -12.287 -12.984 1.00 63.02 C ATOM 157 NH1 ARG A 10 -1.997 -12.640 -14.167 1.00 4.23 N ATOM 158 NH2 ARG A 10 -0.714 -13.117 -12.325 1.00 23.30 N ATOM 0 H ARG A 10 -0.442 -6.021 -13.335 1.00 55.10 H new ATOM 0 HA ARG A 10 -0.406 -7.831 -15.509 1.00 11.12 H new ATOM 0 HB2 ARG A 10 -1.481 -7.745 -12.977 1.00 74.22 H new ATOM 0 HB3 ARG A 10 -2.914 -7.496 -13.954 1.00 74.22 H new ATOM 0 HG2 ARG A 10 -2.501 -9.573 -15.182 1.00 11.12 H new ATOM 0 HG3 ARG A 10 -0.971 -9.799 -14.357 1.00 11.12 H new ATOM 0 HD2 ARG A 10 -3.051 -9.414 -12.383 1.00 12.32 H new ATOM 0 HD3 ARG A 10 -3.568 -10.645 -13.519 1.00 12.32 H new ATOM 0 HE ARG A 10 -1.434 -10.866 -11.548 1.00 44.54 H new ATOM 0 HH11 ARG A 10 -2.611 -12.004 -14.677 1.00 4.23 H new ATOM 0 HH12 ARG A 10 -1.756 -13.547 -14.567 1.00 4.23 H new ATOM 0 HH21 ARG A 10 -0.339 -12.849 -11.415 1.00 23.30 H new ATOM 0 HH22 ARG A 10 -0.476 -14.023 -12.728 1.00 23.30 H new ATOM 172 N SER A 11 -2.300 -5.215 -15.825 1.00 20.43 N ATOM 173 CA SER A 11 -3.171 -4.484 -16.737 1.00 74.31 C ATOM 174 C SER A 11 -2.447 -4.166 -18.042 1.00 33.02 C ATOM 175 O SER A 11 -3.078 -3.896 -19.064 1.00 63.52 O ATOM 176 CB SER A 11 -3.660 -3.190 -16.083 1.00 24.42 C ATOM 177 OG SER A 11 -4.781 -3.431 -15.251 1.00 32.31 O ATOM 0 H SER A 11 -1.962 -4.666 -15.034 1.00 20.43 H new ATOM 0 HA SER A 11 -4.030 -5.115 -16.963 1.00 74.31 H new ATOM 0 HB2 SER A 11 -2.855 -2.749 -15.495 1.00 24.42 H new ATOM 0 HB3 SER A 11 -3.924 -2.466 -16.854 1.00 24.42 H new ATOM 0 HG SER A 11 -4.524 -3.312 -14.313 1.00 32.31 H new ATOM 183 N TRP A 12 -1.121 -4.199 -17.998 1.00 25.54 N ATOM 184 CA TRP A 12 -0.309 -3.915 -19.176 1.00 13.41 C ATOM 185 C TRP A 12 -0.546 -4.956 -20.264 1.00 42.22 C ATOM 186 O TRP A 12 -0.580 -4.630 -21.452 1.00 34.33 O ATOM 187 CB TRP A 12 1.173 -3.877 -18.803 1.00 5.35 C ATOM 188 CG TRP A 12 1.951 -2.846 -19.563 1.00 64.14 C ATOM 189 CD1 TRP A 12 2.235 -2.855 -20.899 1.00 44.22 C ATOM 190 CD2 TRP A 12 2.546 -1.657 -19.032 1.00 64.04 C ATOM 191 NE1 TRP A 12 2.971 -1.743 -21.231 1.00 2.44 N ATOM 192 CE2 TRP A 12 3.175 -0.991 -20.103 1.00 75.54 C ATOM 193 CE3 TRP A 12 2.608 -1.089 -17.757 1.00 50.43 C ATOM 194 CZ2 TRP A 12 3.855 0.211 -19.935 1.00 42.43 C ATOM 195 CZ3 TRP A 12 3.284 0.105 -17.592 1.00 42.12 C ATOM 196 CH2 TRP A 12 3.900 0.745 -18.676 1.00 52.21 C ATOM 0 H TRP A 12 -0.584 -4.420 -17.159 1.00 25.54 H new ATOM 0 HA TRP A 12 -0.603 -2.939 -19.563 1.00 13.41 H new ATOM 0 HB2 TRP A 12 1.266 -3.678 -17.735 1.00 5.35 H new ATOM 0 HB3 TRP A 12 1.611 -4.859 -18.984 1.00 5.35 H new ATOM 0 HD1 TRP A 12 1.926 -3.623 -21.593 1.00 44.22 H new ATOM 0 HE1 TRP A 12 3.310 -1.514 -22.165 1.00 2.44 H new ATOM 0 HE3 TRP A 12 2.136 -1.574 -16.915 1.00 50.43 H new ATOM 0 HZ2 TRP A 12 4.331 0.705 -20.769 1.00 42.43 H new ATOM 0 HZ3 TRP A 12 3.339 0.553 -16.611 1.00 42.12 H new ATOM 0 HH2 TRP A 12 4.420 1.678 -18.515 1.00 52.21 H new ATOM 207 N LEU A 13 -0.708 -6.209 -19.853 1.00 53.52 N ATOM 208 CA LEU A 13 -0.942 -7.298 -20.794 1.00 71.43 C ATOM 209 C LEU A 13 -2.364 -7.835 -20.663 1.00 62.25 C ATOM 210 O LEU A 13 -2.812 -8.639 -21.480 1.00 33.13 O ATOM 211 CB LEU A 13 0.065 -8.426 -20.560 1.00 14.04 C ATOM 212 CG LEU A 13 0.541 -9.171 -21.807 1.00 73.01 C ATOM 213 CD1 LEU A 13 1.698 -8.432 -22.461 1.00 24.53 C ATOM 214 CD2 LEU A 13 0.945 -10.595 -21.456 1.00 32.52 C ATOM 0 H LEU A 13 -0.682 -6.496 -18.874 1.00 53.52 H new ATOM 0 HA LEU A 13 -0.812 -6.907 -21.803 1.00 71.43 H new ATOM 0 HB2 LEU A 13 0.937 -8.009 -20.056 1.00 14.04 H new ATOM 0 HB3 LEU A 13 -0.382 -9.149 -19.878 1.00 14.04 H new ATOM 0 HG LEU A 13 -0.284 -9.214 -22.518 1.00 73.01 H new ATOM 0 HD11 LEU A 13 2.024 -8.977 -23.347 1.00 24.53 H new ATOM 0 HD12 LEU A 13 1.375 -7.432 -22.749 1.00 24.53 H new ATOM 0 HD13 LEU A 13 2.526 -8.357 -21.757 1.00 24.53 H new ATOM 0 HD21 LEU A 13 1.281 -11.110 -22.356 1.00 32.52 H new ATOM 0 HD22 LEU A 13 1.754 -10.574 -20.726 1.00 32.52 H new ATOM 0 HD23 LEU A 13 0.089 -11.122 -21.034 1.00 32.52 H new ATOM 226 N GLY A 14 -3.069 -7.383 -19.631 1.00 53.21 N ATOM 227 CA GLY A 14 -4.434 -7.827 -19.414 1.00 3.25 C ATOM 228 C GLY A 14 -5.424 -7.125 -20.322 1.00 4.01 C ATOM 229 O GLY A 14 -6.492 -7.661 -20.621 1.00 24.01 O ATOM 0 H GLY A 14 -2.720 -6.718 -18.941 1.00 53.21 H new ATOM 0 HA2 GLY A 14 -4.493 -8.903 -19.580 1.00 3.25 H new ATOM 0 HA3 GLY A 14 -4.710 -7.649 -18.375 1.00 3.25 H new ATOM 233 N LEU A 15 -5.071 -5.922 -20.761 1.00 42.03 N ATOM 234 CA LEU A 15 -5.937 -5.144 -21.640 1.00 71.13 C ATOM 235 C LEU A 15 -5.117 -4.375 -22.671 1.00 74.25 C ATOM 236 O LEU A 15 -5.443 -3.239 -23.016 1.00 74.12 O ATOM 237 CB LEU A 15 -6.788 -4.172 -20.821 1.00 21.33 C ATOM 238 CG LEU A 15 -8.293 -4.207 -21.089 1.00 42.32 C ATOM 239 CD1 LEU A 15 -8.996 -3.094 -20.328 1.00 54.33 C ATOM 240 CD2 LEU A 15 -8.571 -4.094 -22.581 1.00 51.00 C ATOM 0 H LEU A 15 -4.191 -5.464 -20.523 1.00 42.03 H new ATOM 0 HA LEU A 15 -6.593 -5.836 -22.168 1.00 71.13 H new ATOM 0 HB2 LEU A 15 -6.623 -4.378 -19.764 1.00 21.33 H new ATOM 0 HB3 LEU A 15 -6.429 -3.160 -21.008 1.00 21.33 H new ATOM 0 HG LEU A 15 -8.684 -5.162 -20.738 1.00 42.32 H new ATOM 0 HD11 LEU A 15 -10.066 -3.134 -20.531 1.00 54.33 H new ATOM 0 HD12 LEU A 15 -8.824 -3.219 -19.259 1.00 54.33 H new ATOM 0 HD13 LEU A 15 -8.602 -2.129 -20.648 1.00 54.33 H new ATOM 0 HD21 LEU A 15 -9.647 -4.121 -22.754 1.00 51.00 H new ATOM 0 HD22 LEU A 15 -8.166 -3.154 -22.956 1.00 51.00 H new ATOM 0 HD23 LEU A 15 -8.099 -4.926 -23.103 1.00 51.00 H new ATOM 252 N ARG A 16 -4.054 -5.003 -23.162 1.00 24.04 N ATOM 253 CA ARG A 16 -3.188 -4.378 -24.154 1.00 62.24 C ATOM 254 C ARG A 16 -2.737 -2.996 -23.690 1.00 71.41 C ATOM 255 O ARG A 16 -2.645 -2.062 -24.486 1.00 44.14 O ATOM 256 CB ARG A 16 -3.914 -4.266 -25.496 1.00 45.54 C ATOM 257 CG ARG A 16 -3.982 -5.576 -26.264 1.00 1.32 C ATOM 258 CD ARG A 16 -4.790 -5.430 -27.544 1.00 24.01 C ATOM 259 NE ARG A 16 -4.302 -6.311 -28.602 1.00 34.32 N ATOM 260 CZ ARG A 16 -4.878 -6.416 -29.794 1.00 73.32 C ATOM 261 NH1 ARG A 16 -5.956 -5.698 -30.079 1.00 70.40 N ATOM 262 NH2 ARG A 16 -4.376 -7.240 -30.705 1.00 21.33 N ATOM 0 H ARG A 16 -3.772 -5.944 -22.889 1.00 24.04 H new ATOM 0 HA ARG A 16 -2.306 -5.006 -24.277 1.00 62.24 H new ATOM 0 HB2 ARG A 16 -4.927 -3.904 -25.322 1.00 45.54 H new ATOM 0 HB3 ARG A 16 -3.410 -3.520 -26.111 1.00 45.54 H new ATOM 0 HG2 ARG A 16 -2.973 -5.910 -26.505 1.00 1.32 H new ATOM 0 HG3 ARG A 16 -4.431 -6.345 -25.635 1.00 1.32 H new ATOM 0 HD2 ARG A 16 -5.837 -5.654 -27.340 1.00 24.01 H new ATOM 0 HD3 ARG A 16 -4.746 -4.395 -27.885 1.00 24.01 H new ATOM 0 HE ARG A 16 -3.474 -6.876 -28.415 1.00 34.32 H new ATOM 0 HH11 ARG A 16 -6.345 -5.063 -29.382 1.00 70.40 H new ATOM 0 HH12 ARG A 16 -6.396 -5.781 -30.995 1.00 70.40 H new ATOM 0 HH21 ARG A 16 -3.547 -7.794 -30.490 1.00 21.33 H new ATOM 0 HH22 ARG A 16 -4.819 -7.320 -31.620 1.00 21.33 H new ATOM 276 N PHE A 17 -2.458 -2.874 -22.396 1.00 73.35 N ATOM 277 CA PHE A 17 -2.019 -1.607 -21.825 1.00 42.55 C ATOM 278 C PHE A 17 -3.129 -0.562 -21.901 1.00 45.04 C ATOM 279 O PHE A 17 -2.872 0.616 -22.155 1.00 31.21 O ATOM 280 CB PHE A 17 -0.774 -1.098 -22.556 1.00 22.34 C ATOM 281 CG PHE A 17 -0.085 0.034 -21.849 1.00 24.32 C ATOM 282 CD1 PHE A 17 0.105 -0.002 -20.477 1.00 15.44 C ATOM 283 CD2 PHE A 17 0.375 1.133 -22.557 1.00 34.34 C ATOM 284 CE1 PHE A 17 0.738 1.039 -19.824 1.00 13.11 C ATOM 285 CE2 PHE A 17 1.009 2.176 -21.909 1.00 51.32 C ATOM 286 CZ PHE A 17 1.192 2.129 -20.541 1.00 75.21 C ATOM 0 H PHE A 17 -2.528 -3.638 -21.724 1.00 73.35 H new ATOM 0 HA PHE A 17 -1.774 -1.776 -20.776 1.00 42.55 H new ATOM 0 HB2 PHE A 17 -0.071 -1.922 -22.677 1.00 22.34 H new ATOM 0 HB3 PHE A 17 -1.058 -0.772 -23.557 1.00 22.34 H new ATOM 0 HD1 PHE A 17 -0.245 -0.853 -19.912 1.00 15.44 H new ATOM 0 HD2 PHE A 17 0.236 1.175 -23.627 1.00 34.34 H new ATOM 0 HE1 PHE A 17 0.878 1.000 -18.754 1.00 13.11 H new ATOM 0 HE2 PHE A 17 1.361 3.028 -22.472 1.00 51.32 H new ATOM 0 HZ PHE A 17 1.689 2.942 -20.033 1.00 75.21 H new ATOM 296 N LEU A 18 -4.362 -1.002 -21.681 1.00 14.34 N ATOM 297 CA LEU A 18 -5.513 -0.106 -21.724 1.00 51.01 C ATOM 298 C LEU A 18 -6.114 0.077 -20.334 1.00 22.30 C ATOM 299 O LEU A 18 -6.570 1.165 -19.982 1.00 72.43 O ATOM 300 CB LEU A 18 -6.573 -0.652 -22.683 1.00 11.45 C ATOM 301 CG LEU A 18 -7.741 0.285 -22.995 1.00 63.25 C ATOM 302 CD1 LEU A 18 -7.952 0.391 -24.498 1.00 21.12 C ATOM 303 CD2 LEU A 18 -9.010 -0.198 -22.309 1.00 73.13 C ATOM 0 H LEU A 18 -4.591 -1.973 -21.471 1.00 14.34 H new ATOM 0 HA LEU A 18 -5.173 0.866 -22.083 1.00 51.01 H new ATOM 0 HB2 LEU A 18 -6.084 -0.916 -23.621 1.00 11.45 H new ATOM 0 HB3 LEU A 18 -6.975 -1.574 -22.262 1.00 11.45 H new ATOM 0 HG LEU A 18 -7.500 1.276 -22.611 1.00 63.25 H new ATOM 0 HD11 LEU A 18 -8.787 1.062 -24.702 1.00 21.12 H new ATOM 0 HD12 LEU A 18 -7.049 0.783 -24.965 1.00 21.12 H new ATOM 0 HD13 LEU A 18 -8.172 -0.596 -24.905 1.00 21.12 H new ATOM 0 HD21 LEU A 18 -9.830 0.481 -22.542 1.00 73.13 H new ATOM 0 HD22 LEU A 18 -9.256 -1.199 -22.662 1.00 73.13 H new ATOM 0 HD23 LEU A 18 -8.854 -0.222 -21.230 1.00 73.13 H new ATOM 315 N ARG A 19 -6.108 -0.994 -19.547 1.00 73.42 N ATOM 316 CA ARG A 19 -6.652 -0.952 -18.195 1.00 43.10 C ATOM 317 C ARG A 19 -5.727 -0.176 -17.262 1.00 13.53 C ATOM 318 O ARG A 19 -6.163 0.354 -16.240 1.00 1.01 O ATOM 319 CB ARG A 19 -6.859 -2.370 -17.661 1.00 21.40 C ATOM 320 CG ARG A 19 -7.880 -2.455 -16.538 1.00 72.45 C ATOM 321 CD ARG A 19 -8.095 -3.892 -16.089 1.00 32.04 C ATOM 322 NE ARG A 19 -8.543 -3.970 -14.701 1.00 11.33 N ATOM 323 CZ ARG A 19 -9.004 -5.082 -14.138 1.00 45.42 C ATOM 324 NH1 ARG A 19 -9.076 -6.203 -14.841 1.00 60.34 N ATOM 325 NH2 ARG A 19 -9.392 -5.073 -12.870 1.00 13.14 N ATOM 0 H ARG A 19 -5.732 -1.901 -19.822 1.00 73.42 H new ATOM 0 HA ARG A 19 -7.614 -0.442 -18.233 1.00 43.10 H new ATOM 0 HB2 ARG A 19 -7.178 -3.015 -18.480 1.00 21.40 H new ATOM 0 HB3 ARG A 19 -5.905 -2.757 -17.303 1.00 21.40 H new ATOM 0 HG2 ARG A 19 -7.544 -1.855 -15.693 1.00 72.45 H new ATOM 0 HG3 ARG A 19 -8.827 -2.032 -16.873 1.00 72.45 H new ATOM 0 HD2 ARG A 19 -8.833 -4.367 -16.735 1.00 32.04 H new ATOM 0 HD3 ARG A 19 -7.166 -4.450 -16.202 1.00 32.04 H new ATOM 0 HE ARG A 19 -8.500 -3.124 -14.132 1.00 11.33 H new ATOM 0 HH11 ARG A 19 -8.777 -6.213 -15.816 1.00 60.34 H new ATOM 0 HH12 ARG A 19 -9.430 -7.055 -14.407 1.00 60.34 H new ATOM 0 HH21 ARG A 19 -9.337 -4.212 -12.326 1.00 13.14 H new ATOM 0 HH22 ARG A 19 -9.746 -5.927 -12.439 1.00 13.14 H new ATOM 339 N ALA A 20 -4.449 -0.113 -17.621 1.00 31.24 N ATOM 340 CA ALA A 20 -3.464 0.599 -16.817 1.00 1.24 C ATOM 341 C ALA A 20 -3.214 1.999 -17.367 1.00 54.13 C ATOM 342 O ALA A 20 -3.089 2.962 -16.610 1.00 11.32 O ATOM 343 CB ALA A 20 -2.162 -0.187 -16.758 1.00 54.23 C ATOM 0 H ALA A 20 -4.072 -0.547 -18.464 1.00 31.24 H new ATOM 0 HA ALA A 20 -3.861 0.699 -15.807 1.00 1.24 H new ATOM 0 HB1 ALA A 20 -1.436 0.357 -16.154 1.00 54.23 H new ATOM 0 HB2 ALA A 20 -2.347 -1.164 -16.311 1.00 54.23 H new ATOM 0 HB3 ALA A 20 -1.770 -0.318 -17.767 1.00 54.23 H new ATOM 349 N LEU A 21 -3.142 2.105 -18.690 1.00 15.35 N ATOM 350 CA LEU A 21 -2.907 3.389 -19.342 1.00 71.43 C ATOM 351 C LEU A 21 -4.007 4.387 -18.994 1.00 24.42 C ATOM 352 O LEU A 21 -3.833 5.596 -19.147 1.00 64.44 O ATOM 353 CB LEU A 21 -2.831 3.205 -20.859 1.00 40.10 C ATOM 354 CG LEU A 21 -2.710 4.486 -21.685 1.00 2.32 C ATOM 355 CD1 LEU A 21 -1.619 4.343 -22.735 1.00 11.41 C ATOM 356 CD2 LEU A 21 -4.041 4.827 -22.339 1.00 1.22 C ATOM 0 H LEU A 21 -3.243 1.318 -19.331 1.00 15.35 H new ATOM 0 HA LEU A 21 -1.957 3.784 -18.981 1.00 71.43 H new ATOM 0 HB2 LEU A 21 -1.976 2.568 -21.085 1.00 40.10 H new ATOM 0 HB3 LEU A 21 -3.722 2.669 -21.185 1.00 40.10 H new ATOM 0 HG LEU A 21 -2.437 5.302 -21.016 1.00 2.32 H new ATOM 0 HD11 LEU A 21 -1.547 5.264 -23.313 1.00 11.41 H new ATOM 0 HD12 LEU A 21 -0.665 4.147 -22.245 1.00 11.41 H new ATOM 0 HD13 LEU A 21 -1.861 3.515 -23.401 1.00 11.41 H new ATOM 0 HD21 LEU A 21 -3.936 5.742 -22.923 1.00 1.22 H new ATOM 0 HD22 LEU A 21 -4.344 4.011 -22.995 1.00 1.22 H new ATOM 0 HD23 LEU A 21 -4.798 4.973 -21.569 1.00 1.22 H new ATOM 368 N ARG A 22 -5.138 3.872 -18.522 1.00 43.32 N ATOM 369 CA ARG A 22 -6.265 4.718 -18.151 1.00 13.52 C ATOM 370 C ARG A 22 -6.224 5.058 -16.664 1.00 23.13 C ATOM 371 O ARG A 22 -6.972 5.914 -16.190 1.00 34.40 O ATOM 372 CB ARG A 22 -7.585 4.023 -18.489 1.00 53.44 C ATOM 373 CG ARG A 22 -8.763 4.977 -18.607 1.00 32.24 C ATOM 374 CD ARG A 22 -9.284 5.046 -20.033 1.00 74.45 C ATOM 375 NE ARG A 22 -8.232 5.393 -20.985 1.00 0.05 N ATOM 376 CZ ARG A 22 -8.469 5.895 -22.192 1.00 25.54 C ATOM 377 NH1 ARG A 22 -9.714 6.106 -22.593 1.00 14.54 N ATOM 378 NH2 ARG A 22 -7.458 6.186 -23.000 1.00 64.43 N ATOM 0 H ARG A 22 -5.298 2.874 -18.388 1.00 43.32 H new ATOM 0 HA ARG A 22 -6.193 5.645 -18.720 1.00 13.52 H new ATOM 0 HB2 ARG A 22 -7.471 3.482 -19.428 1.00 53.44 H new ATOM 0 HB3 ARG A 22 -7.804 3.283 -17.719 1.00 53.44 H new ATOM 0 HG2 ARG A 22 -9.563 4.653 -17.942 1.00 32.24 H new ATOM 0 HG3 ARG A 22 -8.461 5.972 -18.281 1.00 32.24 H new ATOM 0 HD2 ARG A 22 -9.718 4.084 -20.307 1.00 74.45 H new ATOM 0 HD3 ARG A 22 -10.083 5.785 -20.091 1.00 74.45 H new ATOM 0 HE ARG A 22 -7.262 5.242 -20.708 1.00 0.05 H new ATOM 0 HH11 ARG A 22 -10.494 5.883 -21.974 1.00 14.54 H new ATOM 0 HH12 ARG A 22 -9.893 6.492 -23.520 1.00 14.54 H new ATOM 0 HH21 ARG A 22 -6.498 6.024 -22.695 1.00 64.43 H new ATOM 0 HH22 ARG A 22 -7.640 6.571 -23.927 1.00 64.43 H new ATOM 392 N LEU A 23 -5.345 4.382 -15.932 1.00 64.24 N ATOM 393 CA LEU A 23 -5.205 4.611 -14.498 1.00 71.14 C ATOM 394 C LEU A 23 -3.927 5.385 -14.193 1.00 12.45 C ATOM 395 O LEU A 23 -3.811 6.022 -13.145 1.00 33.33 O ATOM 396 CB LEU A 23 -5.200 3.278 -13.747 1.00 44.33 C ATOM 397 CG LEU A 23 -5.672 3.325 -12.294 1.00 4.34 C ATOM 398 CD1 LEU A 23 -7.188 3.423 -12.228 1.00 22.34 C ATOM 399 CD2 LEU A 23 -5.180 2.102 -11.534 1.00 13.05 C ATOM 0 H LEU A 23 -4.718 3.671 -16.308 1.00 64.24 H new ATOM 0 HA LEU A 23 -6.056 5.205 -14.165 1.00 71.14 H new ATOM 0 HB2 LEU A 23 -5.831 2.575 -14.291 1.00 44.33 H new ATOM 0 HB3 LEU A 23 -4.187 2.877 -13.766 1.00 44.33 H new ATOM 0 HG LEU A 23 -5.251 4.214 -11.823 1.00 4.34 H new ATOM 0 HD11 LEU A 23 -7.505 3.455 -11.186 1.00 22.34 H new ATOM 0 HD12 LEU A 23 -7.516 4.330 -12.736 1.00 22.34 H new ATOM 0 HD13 LEU A 23 -7.630 2.554 -12.715 1.00 22.34 H new ATOM 0 HD21 LEU A 23 -5.525 2.152 -10.501 1.00 13.05 H new ATOM 0 HD22 LEU A 23 -5.571 1.200 -12.004 1.00 13.05 H new ATOM 0 HD23 LEU A 23 -4.090 2.077 -11.551 1.00 13.05 H new ATOM 411 N ILE A 24 -2.972 5.328 -15.114 1.00 50.54 N ATOM 412 CA ILE A 24 -1.704 6.027 -14.944 1.00 53.33 C ATOM 413 C ILE A 24 -1.727 7.384 -15.640 1.00 10.34 C ATOM 414 O ILE A 24 -0.888 8.244 -15.371 1.00 62.44 O ATOM 415 CB ILE A 24 -0.527 5.201 -15.495 1.00 74.41 C ATOM 416 CG1 ILE A 24 0.804 5.829 -15.080 1.00 44.52 C ATOM 417 CG2 ILE A 24 -0.619 5.092 -17.010 1.00 11.42 C ATOM 418 CD1 ILE A 24 1.665 4.918 -14.233 1.00 51.50 C ATOM 0 H ILE A 24 -3.052 4.805 -15.986 1.00 50.54 H new ATOM 0 HA ILE A 24 -1.565 6.172 -13.873 1.00 53.33 H new ATOM 0 HB ILE A 24 -0.579 4.197 -15.075 1.00 74.41 H new ATOM 0 HG12 ILE A 24 1.358 6.110 -15.975 1.00 44.52 H new ATOM 0 HG13 ILE A 24 0.606 6.747 -14.526 1.00 44.52 H new ATOM 0 HG21 ILE A 24 0.220 4.505 -17.384 1.00 11.42 H new ATOM 0 HG22 ILE A 24 -1.554 4.603 -17.284 1.00 11.42 H new ATOM 0 HG23 ILE A 24 -0.589 6.089 -17.449 1.00 11.42 H new ATOM 0 HD11 ILE A 24 2.593 5.429 -13.976 1.00 51.50 H new ATOM 0 HD12 ILE A 24 1.130 4.657 -13.320 1.00 51.50 H new ATOM 0 HD13 ILE A 24 1.894 4.010 -14.792 1.00 51.50 H new ATOM 430 N GLN A 25 -2.694 7.570 -16.532 1.00 72.31 N ATOM 431 CA GLN A 25 -2.827 8.823 -17.265 1.00 43.20 C ATOM 432 C GLN A 25 -3.998 9.643 -16.734 1.00 1.11 C ATOM 433 O GLN A 25 -4.119 10.833 -17.026 1.00 73.02 O ATOM 434 CB GLN A 25 -3.017 8.548 -18.758 1.00 2.13 C ATOM 435 CG GLN A 25 -2.494 9.660 -19.653 1.00 14.33 C ATOM 436 CD GLN A 25 -3.532 10.146 -20.645 1.00 42.44 C ATOM 437 OE1 GLN A 25 -4.729 10.153 -20.357 1.00 1.22 O ATOM 438 NE2 GLN A 25 -3.077 10.557 -21.824 1.00 34.13 N ATOM 0 H GLN A 25 -3.397 6.869 -16.765 1.00 72.31 H new ATOM 0 HA GLN A 25 -1.911 9.397 -17.122 1.00 43.20 H new ATOM 0 HB2 GLN A 25 -2.510 7.618 -19.015 1.00 2.13 H new ATOM 0 HB3 GLN A 25 -4.078 8.399 -18.959 1.00 2.13 H new ATOM 0 HG2 GLN A 25 -2.168 10.496 -19.035 1.00 14.33 H new ATOM 0 HG3 GLN A 25 -1.618 9.304 -20.195 1.00 14.33 H new ATOM 0 HE21 GLN A 25 -2.076 10.534 -22.021 1.00 34.13 H new ATOM 0 HE22 GLN A 25 -3.728 10.895 -22.532 1.00 34.13 H new ATOM 447 N PHE A 26 -4.858 8.999 -15.952 1.00 54.23 N ATOM 448 CA PHE A 26 -6.021 9.669 -15.381 1.00 72.52 C ATOM 449 C PHE A 26 -5.595 10.802 -14.452 1.00 61.34 C ATOM 450 O PHE A 26 -6.224 11.859 -14.416 1.00 34.11 O ATOM 451 CB PHE A 26 -6.889 8.666 -14.617 1.00 4.44 C ATOM 452 CG PHE A 26 -7.965 9.312 -13.792 1.00 53.11 C ATOM 453 CD1 PHE A 26 -8.888 10.164 -14.378 1.00 3.10 C ATOM 454 CD2 PHE A 26 -8.055 9.067 -12.432 1.00 35.45 C ATOM 455 CE1 PHE A 26 -9.879 10.760 -13.621 1.00 42.13 C ATOM 456 CE2 PHE A 26 -9.045 9.659 -11.670 1.00 1.52 C ATOM 457 CZ PHE A 26 -9.958 10.507 -12.266 1.00 34.51 C ATOM 0 H PHE A 26 -4.772 8.015 -15.699 1.00 54.23 H new ATOM 0 HA PHE A 26 -6.603 10.094 -16.199 1.00 72.52 H new ATOM 0 HB2 PHE A 26 -7.350 7.980 -15.328 1.00 4.44 H new ATOM 0 HB3 PHE A 26 -6.252 8.068 -13.965 1.00 4.44 H new ATOM 0 HD1 PHE A 26 -8.832 10.364 -15.438 1.00 3.10 H new ATOM 0 HD2 PHE A 26 -7.343 8.405 -11.961 1.00 35.45 H new ATOM 0 HE1 PHE A 26 -10.591 11.423 -14.089 1.00 42.13 H new ATOM 0 HE2 PHE A 26 -9.104 9.459 -10.610 1.00 1.52 H new ATOM 0 HZ PHE A 26 -10.732 10.971 -11.673 1.00 34.51 H new ATOM 467 N SER A 27 -4.521 10.572 -13.703 1.00 15.32 N ATOM 468 CA SER A 27 -4.013 11.571 -12.770 1.00 44.23 C ATOM 469 C SER A 27 -3.556 12.824 -13.512 1.00 32.00 C ATOM 470 O SER A 27 -3.667 13.937 -12.998 1.00 61.42 O ATOM 471 CB SER A 27 -2.852 10.996 -11.956 1.00 73.52 C ATOM 472 OG SER A 27 -3.233 10.779 -10.608 1.00 42.34 O ATOM 0 H SER A 27 -3.986 9.704 -13.724 1.00 15.32 H new ATOM 0 HA SER A 27 -4.822 11.844 -12.093 1.00 44.23 H new ATOM 0 HB2 SER A 27 -2.523 10.057 -12.400 1.00 73.52 H new ATOM 0 HB3 SER A 27 -2.004 11.680 -11.992 1.00 73.52 H new ATOM 0 HG SER A 27 -2.475 10.410 -10.109 1.00 42.34 H new ATOM 478 N GLU A 28 -3.043 12.633 -14.723 1.00 63.12 N ATOM 479 CA GLU A 28 -2.568 13.747 -15.536 1.00 14.25 C ATOM 480 C GLU A 28 -3.717 14.685 -15.897 1.00 30.41 C ATOM 481 O GLU A 28 -4.598 14.330 -16.679 1.00 61.53 O ATOM 482 CB GLU A 28 -1.898 13.229 -16.810 1.00 11.32 C ATOM 483 CG GLU A 28 -0.972 14.241 -17.465 1.00 34.43 C ATOM 484 CD GLU A 28 0.318 13.616 -17.958 1.00 44.11 C ATOM 485 OE1 GLU A 28 0.978 12.912 -17.166 1.00 30.51 O ATOM 486 OE2 GLU A 28 0.668 13.832 -19.137 1.00 44.34 O ATOM 0 H GLU A 28 -2.946 11.718 -15.163 1.00 63.12 H new ATOM 0 HA GLU A 28 -1.836 14.304 -14.951 1.00 14.25 H new ATOM 0 HB2 GLU A 28 -1.330 12.330 -16.572 1.00 11.32 H new ATOM 0 HB3 GLU A 28 -2.669 12.939 -17.524 1.00 11.32 H new ATOM 0 HG2 GLU A 28 -1.487 14.711 -18.303 1.00 34.43 H new ATOM 0 HG3 GLU A 28 -0.739 15.031 -16.751 1.00 34.43 H new TER 493 GLU A 28