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= -0.0439 X(o=-0.044,f=-0.47) USER MOD Single : A 11 SER OG : rot 92:sc= 0.39 USER MOD Single : A 25 GLN : amide:sc= -0.0439 X(o=-0.044,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 0.860 1.034 -2.182 1.00 42.45 N ATOM 2 CA PRO A 1 1.946 1.039 -3.167 1.00 50.53 C ATOM 3 C PRO A 1 2.042 -0.277 -3.931 1.00 3.12 C ATOM 4 O PRO A 1 2.107 -0.290 -5.160 1.00 44.11 O ATOM 5 CB PRO A 1 3.198 1.255 -2.314 1.00 1.43 C ATOM 6 CG PRO A 1 2.832 0.737 -0.966 1.00 12.00 C ATOM 7 CD PRO A 1 1.364 1.019 -0.799 1.00 22.51 C ATOM 0 H2 PRO A 1 0.268 0.218 -2.335 1.00 42.45 H new ATOM 0 H3 PRO A 1 0.274 1.858 -2.320 1.00 42.45 H new ATOM 0 HA PRO A 1 1.798 1.801 -3.932 1.00 50.53 H new ATOM 0 HB2 PRO A 1 4.054 0.720 -2.725 1.00 1.43 H new ATOM 0 HB3 PRO A 1 3.471 2.309 -2.272 1.00 1.43 H new ATOM 0 HG2 PRO A 1 3.035 -0.331 -0.890 1.00 12.00 H new ATOM 0 HG3 PRO A 1 3.415 1.229 -0.187 1.00 12.00 H new ATOM 0 HD2 PRO A 1 0.873 0.252 -0.201 1.00 22.51 H new ATOM 0 HD3 PRO A 1 1.192 1.972 -0.298 1.00 22.51 H new ATOM 15 N VAL A 2 2.050 -1.384 -3.195 1.00 4.35 N ATOM 16 CA VAL A 2 2.137 -2.706 -3.803 1.00 0.13 C ATOM 17 C VAL A 2 0.793 -3.134 -4.381 1.00 40.12 C ATOM 18 O VAL A 2 0.674 -4.204 -4.979 1.00 5.23 O ATOM 19 CB VAL A 2 2.605 -3.762 -2.784 1.00 62.55 C ATOM 20 CG1 VAL A 2 2.986 -5.054 -3.492 1.00 30.12 C ATOM 21 CG2 VAL A 2 3.770 -3.231 -1.963 1.00 63.15 C ATOM 0 H VAL A 2 1.997 -1.391 -2.176 1.00 4.35 H new ATOM 0 HA VAL A 2 2.870 -2.638 -4.607 1.00 0.13 H new ATOM 0 HB VAL A 2 1.780 -3.977 -2.105 1.00 62.55 H new ATOM 0 HG11 VAL A 2 3.314 -5.789 -2.757 1.00 30.12 H new ATOM 0 HG12 VAL A 2 2.122 -5.442 -4.032 1.00 30.12 H new ATOM 0 HG13 VAL A 2 3.795 -4.858 -4.196 1.00 30.12 H new ATOM 0 HG21 VAL A 2 4.087 -3.990 -1.248 1.00 63.15 H new ATOM 0 HG22 VAL A 2 4.600 -2.986 -2.625 1.00 63.15 H new ATOM 0 HG23 VAL A 2 3.458 -2.335 -1.426 1.00 63.15 H new ATOM 31 N PHE A 3 -0.218 -2.291 -4.200 1.00 52.01 N ATOM 32 CA PHE A 3 -1.556 -2.582 -4.704 1.00 5.23 C ATOM 33 C PHE A 3 -1.817 -1.842 -6.013 1.00 25.34 C ATOM 34 O PHE A 3 -2.739 -2.178 -6.755 1.00 72.02 O ATOM 35 CB PHE A 3 -2.610 -2.193 -3.666 1.00 12.42 C ATOM 36 CG PHE A 3 -3.668 -3.239 -3.465 1.00 35.40 C ATOM 37 CD1 PHE A 3 -4.728 -3.351 -4.351 1.00 62.31 C ATOM 38 CD2 PHE A 3 -3.604 -4.112 -2.390 1.00 42.35 C ATOM 39 CE1 PHE A 3 -5.703 -4.313 -4.168 1.00 73.10 C ATOM 40 CE2 PHE A 3 -4.576 -5.076 -2.202 1.00 52.15 C ATOM 41 CZ PHE A 3 -5.627 -5.177 -3.093 1.00 63.32 C ATOM 0 H PHE A 3 -0.137 -1.401 -3.708 1.00 52.01 H new ATOM 0 HA PHE A 3 -1.621 -3.653 -4.894 1.00 5.23 H new ATOM 0 HB2 PHE A 3 -2.116 -1.999 -2.714 1.00 12.42 H new ATOM 0 HB3 PHE A 3 -3.085 -1.262 -3.974 1.00 12.42 H new ATOM 0 HD1 PHE A 3 -4.793 -2.679 -5.194 1.00 62.31 H new ATOM 0 HD2 PHE A 3 -2.784 -4.038 -1.691 1.00 42.35 H new ATOM 0 HE1 PHE A 3 -6.524 -4.389 -4.865 1.00 73.10 H new ATOM 0 HE2 PHE A 3 -4.514 -5.749 -1.360 1.00 52.15 H new ATOM 0 HZ PHE A 3 -6.388 -5.930 -2.949 1.00 63.32 H new ATOM 51 N VAL A 4 -0.997 -0.833 -6.288 1.00 51.45 N ATOM 52 CA VAL A 4 -1.138 -0.045 -7.507 1.00 42.13 C ATOM 53 C VAL A 4 -0.131 -0.484 -8.564 1.00 42.55 C ATOM 54 O VAL A 4 -0.457 -0.572 -9.748 1.00 62.31 O ATOM 55 CB VAL A 4 -0.951 1.458 -7.229 1.00 11.44 C ATOM 56 CG1 VAL A 4 -1.290 2.277 -8.465 1.00 73.00 C ATOM 57 CG2 VAL A 4 -1.802 1.890 -6.044 1.00 21.14 C ATOM 0 H VAL A 4 -0.229 -0.542 -5.684 1.00 51.45 H new ATOM 0 HA VAL A 4 -2.149 -0.215 -7.879 1.00 42.13 H new ATOM 0 HB VAL A 4 0.095 1.636 -6.981 1.00 11.44 H new ATOM 0 HG11 VAL A 4 -1.152 3.336 -8.249 1.00 73.00 H new ATOM 0 HG12 VAL A 4 -0.634 1.986 -9.286 1.00 73.00 H new ATOM 0 HG13 VAL A 4 -2.327 2.097 -8.748 1.00 73.00 H new ATOM 0 HG21 VAL A 4 -1.658 2.955 -5.861 1.00 21.14 H new ATOM 0 HG22 VAL A 4 -2.853 1.698 -6.261 1.00 21.14 H new ATOM 0 HG23 VAL A 4 -1.506 1.327 -5.159 1.00 21.14 H new ATOM 67 N SER A 5 1.095 -0.757 -8.129 1.00 32.41 N ATOM 68 CA SER A 5 2.152 -1.184 -9.038 1.00 73.14 C ATOM 69 C SER A 5 1.836 -2.553 -9.634 1.00 24.04 C ATOM 70 O SER A 5 2.255 -2.870 -10.747 1.00 25.42 O ATOM 71 CB SER A 5 3.495 -1.230 -8.307 1.00 72.34 C ATOM 72 OG SER A 5 4.373 -0.229 -8.790 1.00 41.44 O ATOM 0 H SER A 5 1.381 -0.690 -7.152 1.00 32.41 H new ATOM 0 HA SER A 5 2.214 -0.459 -9.850 1.00 73.14 H new ATOM 0 HB2 SER A 5 3.335 -1.093 -7.238 1.00 72.34 H new ATOM 0 HB3 SER A 5 3.950 -2.212 -8.438 1.00 72.34 H new ATOM 0 HG SER A 5 5.223 -0.278 -8.306 1.00 41.44 H new ATOM 78 N VAL A 6 1.094 -3.361 -8.883 1.00 2.00 N ATOM 79 CA VAL A 6 0.721 -4.696 -9.335 1.00 52.22 C ATOM 80 C VAL A 6 -0.504 -4.646 -10.242 1.00 22.30 C ATOM 81 O VAL A 6 -0.738 -5.557 -11.037 1.00 44.22 O ATOM 82 CB VAL A 6 0.428 -5.630 -8.146 1.00 11.21 C ATOM 83 CG1 VAL A 6 0.002 -7.004 -8.639 1.00 34.34 C ATOM 84 CG2 VAL A 6 1.644 -5.733 -7.238 1.00 62.32 C ATOM 0 H VAL A 6 0.739 -3.114 -7.959 1.00 2.00 H new ATOM 0 HA VAL A 6 1.569 -5.089 -9.895 1.00 52.22 H new ATOM 0 HB VAL A 6 -0.394 -5.207 -7.568 1.00 11.21 H new ATOM 0 HG11 VAL A 6 -0.201 -7.650 -7.785 1.00 34.34 H new ATOM 0 HG12 VAL A 6 -0.899 -6.910 -9.245 1.00 34.34 H new ATOM 0 HG13 VAL A 6 0.800 -7.438 -9.241 1.00 34.34 H new ATOM 0 HG21 VAL A 6 1.419 -6.397 -6.403 1.00 62.32 H new ATOM 0 HG22 VAL A 6 2.487 -6.132 -7.802 1.00 62.32 H new ATOM 0 HG23 VAL A 6 1.898 -4.744 -6.857 1.00 62.32 H new ATOM 94 N TYR A 7 -1.282 -3.577 -10.117 1.00 72.24 N ATOM 95 CA TYR A 7 -2.485 -3.409 -10.925 1.00 22.24 C ATOM 96 C TYR A 7 -2.189 -2.593 -12.179 1.00 53.30 C ATOM 97 O TYR A 7 -2.894 -2.699 -13.184 1.00 23.11 O ATOM 98 CB TYR A 7 -3.583 -2.728 -10.106 1.00 3.10 C ATOM 99 CG TYR A 7 -4.814 -3.584 -9.914 1.00 55.44 C ATOM 100 CD1 TYR A 7 -4.742 -4.802 -9.251 1.00 1.14 C ATOM 101 CD2 TYR A 7 -6.051 -3.173 -10.396 1.00 53.15 C ATOM 102 CE1 TYR A 7 -5.865 -5.587 -9.074 1.00 64.21 C ATOM 103 CE2 TYR A 7 -7.180 -3.951 -10.223 1.00 63.02 C ATOM 104 CZ TYR A 7 -7.081 -5.157 -9.562 1.00 31.41 C ATOM 105 OH TYR A 7 -8.202 -5.936 -9.387 1.00 31.12 O ATOM 0 H TYR A 7 -1.102 -2.814 -9.465 1.00 72.24 H new ATOM 0 HA TYR A 7 -2.829 -4.397 -11.230 1.00 22.24 H new ATOM 0 HB2 TYR A 7 -3.182 -2.459 -9.129 1.00 3.10 H new ATOM 0 HB3 TYR A 7 -3.870 -1.799 -10.600 1.00 3.10 H new ATOM 0 HD1 TYR A 7 -3.791 -5.142 -8.867 1.00 1.14 H new ATOM 0 HD2 TYR A 7 -6.131 -2.229 -10.915 1.00 53.15 H new ATOM 0 HE1 TYR A 7 -5.791 -6.532 -8.556 1.00 64.21 H new ATOM 0 HE2 TYR A 7 -8.134 -3.616 -10.603 1.00 63.02 H new ATOM 0 HH TYR A 7 -8.977 -5.489 -9.788 1.00 31.12 H new ATOM 115 N LEU A 8 -1.142 -1.778 -12.113 1.00 53.23 N ATOM 116 CA LEU A 8 -0.751 -0.942 -13.243 1.00 61.33 C ATOM 117 C LEU A 8 0.324 -1.628 -14.081 1.00 2.44 C ATOM 118 O LEU A 8 0.696 -1.143 -15.149 1.00 13.05 O ATOM 119 CB LEU A 8 -0.242 0.413 -12.749 1.00 23.22 C ATOM 120 CG LEU A 8 -1.292 1.516 -12.614 1.00 20.24 C ATOM 121 CD1 LEU A 8 -2.449 1.048 -11.745 1.00 30.43 C ATOM 122 CD2 LEU A 8 -0.668 2.779 -12.038 1.00 61.14 C ATOM 0 H LEU A 8 -0.549 -1.678 -11.289 1.00 53.23 H new ATOM 0 HA LEU A 8 -1.629 -0.786 -13.869 1.00 61.33 H new ATOM 0 HB2 LEU A 8 0.231 0.269 -11.778 1.00 23.22 H new ATOM 0 HB3 LEU A 8 0.533 0.759 -13.433 1.00 23.22 H new ATOM 0 HG LEU A 8 -1.679 1.746 -13.607 1.00 20.24 H new ATOM 0 HD11 LEU A 8 -3.186 1.846 -11.660 1.00 30.43 H new ATOM 0 HD12 LEU A 8 -2.913 0.172 -12.198 1.00 30.43 H new ATOM 0 HD13 LEU A 8 -2.078 0.790 -10.753 1.00 30.43 H new ATOM 0 HD21 LEU A 8 -1.430 3.553 -11.949 1.00 61.14 H new ATOM 0 HD22 LEU A 8 -0.253 2.563 -11.053 1.00 61.14 H new ATOM 0 HD23 LEU A 8 0.127 3.126 -12.699 1.00 61.14 H new ATOM 134 N ASN A 9 0.818 -2.759 -13.589 1.00 22.23 N ATOM 135 CA ASN A 9 1.850 -3.513 -14.293 1.00 13.53 C ATOM 136 C ASN A 9 1.232 -4.624 -15.136 1.00 53.40 C ATOM 137 O ASN A 9 1.488 -4.722 -16.336 1.00 44.31 O ATOM 138 CB ASN A 9 2.846 -4.108 -13.296 1.00 12.25 C ATOM 139 CG ASN A 9 3.660 -5.237 -13.896 1.00 60.42 C ATOM 140 OD1 ASN A 9 3.240 -6.395 -13.885 1.00 10.44 O ATOM 141 ND2 ASN A 9 4.832 -4.906 -14.425 1.00 1.52 N ATOM 0 H ASN A 9 0.521 -3.174 -12.706 1.00 22.23 H new ATOM 0 HA ASN A 9 2.377 -2.827 -14.957 1.00 13.53 H new ATOM 0 HB2 ASN A 9 3.519 -3.324 -12.947 1.00 12.25 H new ATOM 0 HB3 ASN A 9 2.306 -4.477 -12.424 1.00 12.25 H new ATOM 0 HD21 ASN A 9 5.423 -5.624 -14.844 1.00 1.52 H new ATOM 0 HD22 ASN A 9 5.141 -3.934 -14.412 1.00 1.52 H new ATOM 148 N ARG A 10 0.416 -5.458 -14.500 1.00 10.13 N ATOM 149 CA ARG A 10 -0.238 -6.562 -15.191 1.00 33.31 C ATOM 150 C ARG A 10 -1.276 -6.045 -16.183 1.00 0.44 C ATOM 151 O ARG A 10 -1.703 -6.767 -17.083 1.00 33.10 O ATOM 152 CB ARG A 10 -0.904 -7.500 -14.182 1.00 75.03 C ATOM 153 CG ARG A 10 -0.171 -8.819 -14.000 1.00 3.42 C ATOM 154 CD ARG A 10 -0.995 -9.807 -13.189 1.00 64.05 C ATOM 155 NE ARG A 10 -1.750 -10.720 -14.044 1.00 3.25 N ATOM 156 CZ ARG A 10 -1.219 -11.789 -14.627 1.00 41.53 C ATOM 157 NH1 ARG A 10 0.063 -12.077 -14.449 1.00 71.15 N ATOM 158 NH2 ARG A 10 -1.971 -12.571 -15.390 1.00 61.43 N ATOM 0 H ARG A 10 0.192 -5.390 -13.507 1.00 10.13 H new ATOM 0 HA ARG A 10 0.523 -7.114 -15.743 1.00 33.31 H new ATOM 0 HB2 ARG A 10 -0.970 -6.995 -13.218 1.00 75.03 H new ATOM 0 HB3 ARG A 10 -1.925 -7.703 -14.506 1.00 75.03 H new ATOM 0 HG2 ARG A 10 0.056 -9.248 -14.976 1.00 3.42 H new ATOM 0 HG3 ARG A 10 0.781 -8.641 -13.500 1.00 3.42 H new ATOM 0 HD2 ARG A 10 -0.336 -10.381 -12.538 1.00 64.05 H new ATOM 0 HD3 ARG A 10 -1.684 -9.261 -12.544 1.00 64.05 H new ATOM 0 HE ARG A 10 -2.739 -10.526 -14.202 1.00 3.25 H new ATOM 0 HH11 ARG A 10 0.644 -11.477 -13.863 1.00 71.15 H new ATOM 0 HH12 ARG A 10 0.468 -12.898 -14.898 1.00 71.15 H new ATOM 0 HH21 ARG A 10 -2.957 -12.352 -15.529 1.00 61.43 H new ATOM 0 HH22 ARG A 10 -1.563 -13.392 -15.838 1.00 61.43 H new ATOM 172 N SER A 11 -1.677 -4.789 -16.010 1.00 71.22 N ATOM 173 CA SER A 11 -2.668 -4.176 -16.887 1.00 42.01 C ATOM 174 C SER A 11 -2.087 -3.934 -18.277 1.00 53.20 C ATOM 175 O SER A 11 -2.812 -3.927 -19.272 1.00 14.22 O ATOM 176 CB SER A 11 -3.160 -2.856 -16.291 1.00 35.14 C ATOM 177 OG SER A 11 -4.223 -3.074 -15.378 1.00 44.22 O ATOM 0 H SER A 11 -1.331 -4.177 -15.271 1.00 71.22 H new ATOM 0 HA SER A 11 -3.510 -4.862 -16.978 1.00 42.01 H new ATOM 0 HB2 SER A 11 -2.337 -2.354 -15.783 1.00 35.14 H new ATOM 0 HB3 SER A 11 -3.493 -2.194 -17.090 1.00 35.14 H new ATOM 0 HG SER A 11 -3.861 -3.178 -14.473 1.00 44.22 H new ATOM 183 N TRP A 12 -0.775 -3.736 -18.337 1.00 15.43 N ATOM 184 CA TRP A 12 -0.096 -3.493 -19.604 1.00 52.33 C ATOM 185 C TRP A 12 -0.471 -4.552 -20.635 1.00 35.13 C ATOM 186 O TRP A 12 -0.773 -4.234 -21.786 1.00 12.43 O ATOM 187 CB TRP A 12 1.419 -3.477 -19.400 1.00 5.05 C ATOM 188 CG TRP A 12 2.060 -2.183 -19.803 1.00 30.40 C ATOM 189 CD1 TRP A 12 2.870 -1.971 -20.882 1.00 74.32 C ATOM 190 CD2 TRP A 12 1.946 -0.924 -19.131 1.00 75.31 C ATOM 191 NE1 TRP A 12 3.265 -0.656 -20.922 1.00 24.04 N ATOM 192 CE2 TRP A 12 2.711 0.007 -19.859 1.00 3.40 C ATOM 193 CE3 TRP A 12 1.269 -0.493 -17.987 1.00 2.31 C ATOM 194 CZ2 TRP A 12 2.819 1.342 -19.477 1.00 53.15 C ATOM 195 CZ3 TRP A 12 1.377 0.832 -17.609 1.00 41.25 C ATOM 196 CH2 TRP A 12 2.146 1.737 -18.353 1.00 42.21 C ATOM 0 H TRP A 12 -0.160 -3.739 -17.523 1.00 15.43 H new ATOM 0 HA TRP A 12 -0.415 -2.520 -19.977 1.00 52.33 H new ATOM 0 HB2 TRP A 12 1.639 -3.672 -18.350 1.00 5.05 H new ATOM 0 HB3 TRP A 12 1.864 -4.289 -19.975 1.00 5.05 H new ATOM 0 HD1 TRP A 12 3.158 -2.726 -21.598 1.00 74.32 H new ATOM 0 HE1 TRP A 12 3.872 -0.241 -21.629 1.00 24.04 H new ATOM 0 HE3 TRP A 12 0.672 -1.183 -17.409 1.00 2.31 H new ATOM 0 HZ2 TRP A 12 3.413 2.041 -20.048 1.00 53.15 H new ATOM 0 HZ3 TRP A 12 0.860 1.176 -16.725 1.00 41.25 H new ATOM 0 HH2 TRP A 12 2.209 2.767 -18.033 1.00 42.21 H new ATOM 207 N LEU A 13 -0.451 -5.812 -20.215 1.00 72.42 N ATOM 208 CA LEU A 13 -0.790 -6.920 -21.103 1.00 10.44 C ATOM 209 C LEU A 13 -2.141 -7.522 -20.731 1.00 12.34 C ATOM 210 O LEU A 13 -2.667 -8.378 -21.440 1.00 30.30 O ATOM 211 CB LEU A 13 0.295 -7.997 -21.044 1.00 13.53 C ATOM 212 CG LEU A 13 0.403 -8.769 -19.729 1.00 32.14 C ATOM 213 CD1 LEU A 13 -0.400 -10.059 -19.800 1.00 25.12 C ATOM 214 CD2 LEU A 13 1.860 -9.062 -19.400 1.00 75.44 C ATOM 0 H LEU A 13 -0.204 -6.092 -19.266 1.00 72.42 H new ATOM 0 HA LEU A 13 -0.853 -6.532 -22.120 1.00 10.44 H new ATOM 0 HB2 LEU A 13 0.114 -8.711 -21.848 1.00 13.53 H new ATOM 0 HB3 LEU A 13 1.257 -7.527 -21.246 1.00 13.53 H new ATOM 0 HG LEU A 13 -0.011 -8.151 -18.932 1.00 32.14 H new ATOM 0 HD11 LEU A 13 -0.311 -10.595 -18.855 1.00 25.12 H new ATOM 0 HD12 LEU A 13 -1.448 -9.825 -19.988 1.00 25.12 H new ATOM 0 HD13 LEU A 13 -0.017 -10.682 -20.608 1.00 25.12 H new ATOM 0 HD21 LEU A 13 1.917 -9.612 -18.461 1.00 75.44 H new ATOM 0 HD22 LEU A 13 2.300 -9.660 -20.198 1.00 75.44 H new ATOM 0 HD23 LEU A 13 2.407 -8.124 -19.305 1.00 75.44 H new ATOM 226 N GLY A 14 -2.699 -7.066 -19.613 1.00 53.42 N ATOM 227 CA GLY A 14 -3.985 -7.569 -19.167 1.00 54.25 C ATOM 228 C GLY A 14 -5.144 -6.943 -19.918 1.00 34.31 C ATOM 229 O GLY A 14 -6.238 -7.507 -19.967 1.00 75.14 O ATOM 0 H GLY A 14 -2.283 -6.357 -19.009 1.00 53.42 H new ATOM 0 HA2 GLY A 14 -4.014 -8.651 -19.297 1.00 54.25 H new ATOM 0 HA3 GLY A 14 -4.099 -7.373 -18.101 1.00 54.25 H new ATOM 233 N LEU A 15 -4.907 -5.774 -20.502 1.00 64.44 N ATOM 234 CA LEU A 15 -5.940 -5.070 -21.253 1.00 73.01 C ATOM 235 C LEU A 15 -5.347 -4.371 -22.472 1.00 0.40 C ATOM 236 O LEU A 15 -5.811 -3.304 -22.875 1.00 10.12 O ATOM 237 CB LEU A 15 -6.643 -4.049 -20.357 1.00 1.12 C ATOM 238 CG LEU A 15 -8.131 -4.291 -20.103 1.00 13.42 C ATOM 239 CD1 LEU A 15 -8.329 -5.145 -18.860 1.00 41.22 C ATOM 240 CD2 LEU A 15 -8.871 -2.968 -19.966 1.00 4.42 C ATOM 0 H LEU A 15 -4.008 -5.293 -20.470 1.00 64.44 H new ATOM 0 HA LEU A 15 -6.668 -5.804 -21.597 1.00 73.01 H new ATOM 0 HB2 LEU A 15 -6.130 -4.025 -19.396 1.00 1.12 H new ATOM 0 HB3 LEU A 15 -6.527 -3.062 -20.805 1.00 1.12 H new ATOM 0 HG LEU A 15 -8.543 -4.828 -20.957 1.00 13.42 H new ATOM 0 HD11 LEU A 15 -9.394 -5.306 -18.695 1.00 41.22 H new ATOM 0 HD12 LEU A 15 -7.833 -6.106 -18.996 1.00 41.22 H new ATOM 0 HD13 LEU A 15 -7.902 -4.635 -17.996 1.00 41.22 H new ATOM 0 HD21 LEU A 15 -9.929 -3.160 -19.786 1.00 4.42 H new ATOM 0 HD22 LEU A 15 -8.457 -2.404 -19.130 1.00 4.42 H new ATOM 0 HD23 LEU A 15 -8.758 -2.391 -20.884 1.00 4.42 H new ATOM 252 N ARG A 16 -4.320 -4.980 -23.056 1.00 12.22 N ATOM 253 CA ARG A 16 -3.664 -4.416 -24.229 1.00 72.14 C ATOM 254 C ARG A 16 -3.318 -2.947 -24.006 1.00 13.23 C ATOM 255 O ARG A 16 -3.506 -2.112 -24.891 1.00 62.22 O ATOM 256 CB ARG A 16 -4.563 -4.558 -25.460 1.00 4.15 C ATOM 257 CG ARG A 16 -5.166 -5.944 -25.616 1.00 71.13 C ATOM 258 CD ARG A 16 -6.031 -6.037 -26.864 1.00 30.24 C ATOM 259 NE ARG A 16 -5.376 -6.791 -27.929 1.00 44.22 N ATOM 260 CZ ARG A 16 -5.294 -8.117 -27.949 1.00 11.43 C ATOM 261 NH1 ARG A 16 -5.824 -8.831 -26.966 1.00 35.22 N ATOM 262 NH2 ARG A 16 -4.681 -8.730 -28.953 1.00 75.11 N ATOM 0 H ARG A 16 -3.925 -5.864 -22.736 1.00 12.22 H new ATOM 0 HA ARG A 16 -2.739 -4.968 -24.397 1.00 72.14 H new ATOM 0 HB2 ARG A 16 -5.368 -3.826 -25.398 1.00 4.15 H new ATOM 0 HB3 ARG A 16 -3.984 -4.320 -26.352 1.00 4.15 H new ATOM 0 HG2 ARG A 16 -4.369 -6.685 -25.668 1.00 71.13 H new ATOM 0 HG3 ARG A 16 -5.766 -6.182 -24.738 1.00 71.13 H new ATOM 0 HD2 ARG A 16 -6.979 -6.513 -26.613 1.00 30.24 H new ATOM 0 HD3 ARG A 16 -6.263 -5.033 -27.220 1.00 30.24 H new ATOM 0 HE ARG A 16 -4.958 -6.271 -28.701 1.00 44.22 H new ATOM 0 HH11 ARG A 16 -6.296 -8.363 -26.192 1.00 35.22 H new ATOM 0 HH12 ARG A 16 -5.760 -9.849 -26.983 1.00 35.22 H new ATOM 0 HH21 ARG A 16 -4.272 -8.183 -29.711 1.00 75.11 H new ATOM 0 HH22 ARG A 16 -4.619 -9.748 -28.967 1.00 75.11 H new ATOM 276 N PHE A 17 -2.813 -2.638 -22.816 1.00 42.22 N ATOM 277 CA PHE A 17 -2.442 -1.269 -22.475 1.00 70.42 C ATOM 278 C PHE A 17 -3.675 -0.373 -22.404 1.00 71.34 C ATOM 279 O PHE A 17 -3.681 0.738 -22.936 1.00 62.32 O ATOM 280 CB PHE A 17 -1.453 -0.715 -23.503 1.00 33.20 C ATOM 281 CG PHE A 17 -0.503 -1.748 -24.038 1.00 1.11 C ATOM 282 CD1 PHE A 17 0.543 -2.215 -23.259 1.00 22.42 C ATOM 283 CD2 PHE A 17 -0.656 -2.251 -25.320 1.00 22.54 C ATOM 284 CE1 PHE A 17 1.420 -3.165 -23.749 1.00 74.00 C ATOM 285 CE2 PHE A 17 0.217 -3.202 -25.815 1.00 43.41 C ATOM 286 CZ PHE A 17 1.256 -3.660 -25.028 1.00 53.32 C ATOM 0 H PHE A 17 -2.651 -3.317 -22.072 1.00 42.22 H new ATOM 0 HA PHE A 17 -1.967 -1.281 -21.494 1.00 70.42 H new ATOM 0 HB2 PHE A 17 -2.010 -0.280 -24.333 1.00 33.20 H new ATOM 0 HB3 PHE A 17 -0.880 0.092 -23.046 1.00 33.20 H new ATOM 0 HD1 PHE A 17 0.675 -1.833 -22.258 1.00 22.42 H new ATOM 0 HD2 PHE A 17 -1.466 -1.896 -25.940 1.00 22.54 H new ATOM 0 HE1 PHE A 17 2.233 -3.520 -23.132 1.00 74.00 H new ATOM 0 HE2 PHE A 17 0.087 -3.586 -26.816 1.00 43.41 H new ATOM 0 HZ PHE A 17 1.939 -4.404 -25.412 1.00 53.32 H new ATOM 296 N LEU A 18 -4.718 -0.864 -21.745 1.00 34.32 N ATOM 297 CA LEU A 18 -5.959 -0.109 -21.604 1.00 23.31 C ATOM 298 C LEU A 18 -6.347 0.032 -20.135 1.00 64.35 C ATOM 299 O LEU A 18 -6.887 1.057 -19.722 1.00 14.42 O ATOM 300 CB LEU A 18 -7.087 -0.794 -22.378 1.00 24.44 C ATOM 301 CG LEU A 18 -8.261 0.097 -22.782 1.00 40.23 C ATOM 302 CD1 LEU A 18 -7.866 1.012 -23.931 1.00 62.55 C ATOM 303 CD2 LEU A 18 -9.467 -0.749 -23.162 1.00 71.33 C ATOM 0 H LEU A 18 -4.730 -1.782 -21.300 1.00 34.32 H new ATOM 0 HA LEU A 18 -5.798 0.887 -22.015 1.00 23.31 H new ATOM 0 HB2 LEU A 18 -6.665 -1.236 -23.281 1.00 24.44 H new ATOM 0 HB3 LEU A 18 -7.471 -1.614 -21.771 1.00 24.44 H new ATOM 0 HG LEU A 18 -8.532 0.717 -21.928 1.00 40.23 H new ATOM 0 HD11 LEU A 18 -8.714 1.639 -24.205 1.00 62.55 H new ATOM 0 HD12 LEU A 18 -7.033 1.644 -23.623 1.00 62.55 H new ATOM 0 HD13 LEU A 18 -7.567 0.410 -24.789 1.00 62.55 H new ATOM 0 HD21 LEU A 18 -10.293 -0.098 -23.447 1.00 71.33 H new ATOM 0 HD22 LEU A 18 -9.208 -1.395 -24.001 1.00 71.33 H new ATOM 0 HD23 LEU A 18 -9.765 -1.361 -22.311 1.00 71.33 H new ATOM 315 N ARG A 19 -6.065 -1.004 -19.352 1.00 62.42 N ATOM 316 CA ARG A 19 -6.383 -0.996 -17.930 1.00 13.54 C ATOM 317 C ARG A 19 -5.334 -0.216 -17.142 1.00 62.24 C ATOM 318 O ARG A 19 -5.560 0.162 -15.993 1.00 41.24 O ATOM 319 CB ARG A 19 -6.477 -2.427 -17.397 1.00 41.42 C ATOM 320 CG ARG A 19 -6.998 -2.514 -15.972 1.00 55.52 C ATOM 321 CD ARG A 19 -8.390 -1.913 -15.851 1.00 34.21 C ATOM 322 NE ARG A 19 -8.362 -0.584 -15.247 1.00 53.31 N ATOM 323 CZ ARG A 19 -8.195 -0.371 -13.947 1.00 4.52 C ATOM 324 NH1 ARG A 19 -8.040 -1.394 -13.118 1.00 73.13 N ATOM 325 NH2 ARG A 19 -8.180 0.869 -13.473 1.00 34.22 N ATOM 0 H ARG A 19 -5.617 -1.860 -19.679 1.00 62.42 H new ATOM 0 HA ARG A 19 -7.348 -0.505 -17.803 1.00 13.54 H new ATOM 0 HB2 ARG A 19 -7.130 -3.006 -18.049 1.00 41.42 H new ATOM 0 HB3 ARG A 19 -5.490 -2.888 -17.443 1.00 41.42 H new ATOM 0 HG2 ARG A 19 -7.022 -3.557 -15.655 1.00 55.52 H new ATOM 0 HG3 ARG A 19 -6.315 -1.992 -15.301 1.00 55.52 H new ATOM 0 HD2 ARG A 19 -8.846 -1.852 -16.839 1.00 34.21 H new ATOM 0 HD3 ARG A 19 -9.018 -2.571 -15.250 1.00 34.21 H new ATOM 0 HE ARG A 19 -8.477 0.225 -15.857 1.00 53.31 H new ATOM 0 HH11 ARG A 19 -8.049 -2.348 -13.478 1.00 73.13 H new ATOM 0 HH12 ARG A 19 -7.912 -1.227 -12.120 1.00 73.13 H new ATOM 0 HH21 ARG A 19 -8.297 1.659 -14.108 1.00 34.22 H new ATOM 0 HH22 ARG A 19 -8.052 1.032 -12.474 1.00 34.22 H new ATOM 339 N ALA A 20 -4.186 0.019 -17.769 1.00 43.20 N ATOM 340 CA ALA A 20 -3.102 0.754 -17.128 1.00 54.21 C ATOM 341 C ALA A 20 -2.981 2.163 -17.700 1.00 31.32 C ATOM 342 O ALA A 20 -2.749 3.124 -16.966 1.00 24.04 O ATOM 343 CB ALA A 20 -1.789 0.003 -17.287 1.00 3.10 C ATOM 0 H ALA A 20 -3.983 -0.289 -18.720 1.00 43.20 H new ATOM 0 HA ALA A 20 -3.332 0.840 -16.066 1.00 54.21 H new ATOM 0 HB1 ALA A 20 -0.989 0.563 -16.804 1.00 3.10 H new ATOM 0 HB2 ALA A 20 -1.874 -0.980 -16.825 1.00 3.10 H new ATOM 0 HB3 ALA A 20 -1.562 -0.113 -18.347 1.00 3.10 H new ATOM 349 N LEU A 21 -3.139 2.278 -19.014 1.00 11.33 N ATOM 350 CA LEU A 21 -3.047 3.570 -19.685 1.00 3.44 C ATOM 351 C LEU A 21 -4.102 4.536 -19.155 1.00 20.12 C ATOM 352 O LEU A 21 -3.987 5.750 -19.324 1.00 34.04 O ATOM 353 CB LEU A 21 -3.211 3.396 -21.195 1.00 75.34 C ATOM 354 CG LEU A 21 -2.592 4.487 -22.069 1.00 13.42 C ATOM 355 CD1 LEU A 21 -1.367 3.957 -22.798 1.00 14.33 C ATOM 356 CD2 LEU A 21 -3.616 5.021 -23.060 1.00 43.53 C ATOM 0 H LEU A 21 -3.331 1.493 -19.636 1.00 11.33 H new ATOM 0 HA LEU A 21 -2.062 3.989 -19.479 1.00 3.44 H new ATOM 0 HB2 LEU A 21 -2.773 2.439 -21.480 1.00 75.34 H new ATOM 0 HB3 LEU A 21 -4.276 3.339 -21.420 1.00 75.34 H new ATOM 0 HG LEU A 21 -2.278 5.308 -21.424 1.00 13.42 H new ATOM 0 HD11 LEU A 21 -0.940 4.748 -23.415 1.00 14.33 H new ATOM 0 HD12 LEU A 21 -0.626 3.625 -22.071 1.00 14.33 H new ATOM 0 HD13 LEU A 21 -1.655 3.118 -23.432 1.00 14.33 H new ATOM 0 HD21 LEU A 21 -3.158 5.797 -23.674 1.00 43.53 H new ATOM 0 HD22 LEU A 21 -3.961 4.209 -23.700 1.00 43.53 H new ATOM 0 HD23 LEU A 21 -4.463 5.441 -22.517 1.00 43.53 H new ATOM 368 N ARG A 22 -5.128 3.988 -18.512 1.00 0.23 N ATOM 369 CA ARG A 22 -6.203 4.801 -17.956 1.00 32.01 C ATOM 370 C ARG A 22 -5.981 5.053 -16.468 1.00 24.15 C ATOM 371 O ARG A 22 -6.720 5.810 -15.838 1.00 11.34 O ATOM 372 CB ARG A 22 -7.553 4.115 -18.172 1.00 15.13 C ATOM 373 CG ARG A 22 -8.208 4.463 -19.498 1.00 53.24 C ATOM 374 CD ARG A 22 -7.323 4.080 -20.674 1.00 73.40 C ATOM 375 NE ARG A 22 -6.589 5.226 -21.203 1.00 74.15 N ATOM 376 CZ ARG A 22 -7.159 6.209 -21.892 1.00 1.14 C ATOM 377 NH1 ARG A 22 -8.463 6.186 -22.132 1.00 24.22 N ATOM 378 NH2 ARG A 22 -6.424 7.219 -22.340 1.00 71.45 N ATOM 0 H ARG A 22 -5.237 2.985 -18.363 1.00 0.23 H new ATOM 0 HA ARG A 22 -6.203 5.761 -18.473 1.00 32.01 H new ATOM 0 HB2 ARG A 22 -7.415 3.035 -18.117 1.00 15.13 H new ATOM 0 HB3 ARG A 22 -8.226 4.392 -17.360 1.00 15.13 H new ATOM 0 HG2 ARG A 22 -9.165 3.948 -19.579 1.00 53.24 H new ATOM 0 HG3 ARG A 22 -8.418 5.532 -19.532 1.00 53.24 H new ATOM 0 HD2 ARG A 22 -6.617 3.311 -20.361 1.00 73.40 H new ATOM 0 HD3 ARG A 22 -7.937 3.647 -21.464 1.00 73.40 H new ATOM 0 HE ARG A 22 -5.584 5.275 -21.035 1.00 74.15 H new ATOM 0 HH11 ARG A 22 -9.031 5.412 -21.787 1.00 24.22 H new ATOM 0 HH12 ARG A 22 -8.898 6.942 -22.661 1.00 24.22 H new ATOM 0 HH21 ARG A 22 -5.421 7.241 -22.156 1.00 71.45 H new ATOM 0 HH22 ARG A 22 -6.862 7.973 -22.869 1.00 71.45 H new ATOM 392 N LEU A 23 -4.958 4.413 -15.911 1.00 41.21 N ATOM 393 CA LEU A 23 -4.638 4.567 -14.496 1.00 44.22 C ATOM 394 C LEU A 23 -3.330 5.332 -14.314 1.00 34.30 C ATOM 395 O LEU A 23 -3.068 5.886 -13.246 1.00 40.02 O ATOM 396 CB LEU A 23 -4.538 3.197 -13.824 1.00 34.15 C ATOM 397 CG LEU A 23 -5.098 3.104 -12.404 1.00 11.24 C ATOM 398 CD1 LEU A 23 -4.287 3.970 -11.452 1.00 65.14 C ATOM 399 CD2 LEU A 23 -6.564 3.513 -12.380 1.00 62.43 C ATOM 0 H LEU A 23 -4.336 3.783 -16.418 1.00 41.21 H new ATOM 0 HA LEU A 23 -5.440 5.137 -14.027 1.00 44.22 H new ATOM 0 HB2 LEU A 23 -5.059 2.470 -14.447 1.00 34.15 H new ATOM 0 HB3 LEU A 23 -3.489 2.902 -13.800 1.00 34.15 H new ATOM 0 HG LEU A 23 -5.024 2.068 -12.073 1.00 11.24 H new ATOM 0 HD11 LEU A 23 -4.700 3.891 -10.447 1.00 65.14 H new ATOM 0 HD12 LEU A 23 -3.251 3.632 -11.446 1.00 65.14 H new ATOM 0 HD13 LEU A 23 -4.328 5.009 -11.780 1.00 65.14 H new ATOM 0 HD21 LEU A 23 -6.945 3.441 -11.361 1.00 62.43 H new ATOM 0 HD22 LEU A 23 -6.661 4.540 -12.732 1.00 62.43 H new ATOM 0 HD23 LEU A 23 -7.137 2.852 -13.030 1.00 62.43 H new ATOM 411 N ILE A 24 -2.516 5.359 -15.363 1.00 64.32 N ATOM 412 CA ILE A 24 -1.238 6.058 -15.319 1.00 45.24 C ATOM 413 C ILE A 24 -1.334 7.422 -15.994 1.00 12.40 C ATOM 414 O ILE A 24 -0.454 8.268 -15.834 1.00 73.22 O ATOM 415 CB ILE A 24 -0.124 5.240 -15.999 1.00 71.43 C ATOM 416 CG1 ILE A 24 1.250 5.811 -15.642 1.00 54.01 C ATOM 417 CG2 ILE A 24 -0.322 5.226 -17.508 1.00 14.14 C ATOM 418 CD1 ILE A 24 2.071 4.901 -14.756 1.00 71.21 C ATOM 0 H ILE A 24 -2.718 4.905 -16.254 1.00 64.32 H new ATOM 0 HA ILE A 24 -0.989 6.192 -14.266 1.00 45.24 H new ATOM 0 HB ILE A 24 -0.175 4.214 -15.636 1.00 71.43 H new ATOM 0 HG12 ILE A 24 1.803 6.006 -16.561 1.00 54.01 H new ATOM 0 HG13 ILE A 24 1.117 6.770 -15.140 1.00 54.01 H new ATOM 0 HG21 ILE A 24 0.473 4.644 -17.974 1.00 14.14 H new ATOM 0 HG22 ILE A 24 -1.287 4.777 -17.744 1.00 14.14 H new ATOM 0 HG23 ILE A 24 -0.295 6.247 -17.888 1.00 14.14 H new ATOM 0 HD11 ILE A 24 3.032 5.370 -14.544 1.00 71.21 H new ATOM 0 HD12 ILE A 24 1.538 4.726 -13.821 1.00 71.21 H new ATOM 0 HD13 ILE A 24 2.235 3.950 -15.264 1.00 71.21 H new ATOM 430 N GLN A 25 -2.410 7.629 -16.747 1.00 0.45 N ATOM 431 CA GLN A 25 -2.622 8.892 -17.444 1.00 61.04 C ATOM 432 C GLN A 25 -3.786 9.664 -16.832 1.00 72.42 C ATOM 433 O GLN A 25 -3.976 10.847 -17.112 1.00 44.54 O ATOM 434 CB GLN A 25 -2.887 8.640 -18.930 1.00 24.22 C ATOM 435 CG GLN A 25 -2.610 9.847 -19.811 1.00 1.43 C ATOM 436 CD GLN A 25 -2.084 9.463 -21.179 1.00 62.05 C ATOM 437 OE1 GLN A 25 -1.106 10.034 -21.664 1.00 71.52 O ATOM 438 NE2 GLN A 25 -2.731 8.491 -21.811 1.00 61.41 N ATOM 0 H GLN A 25 -3.148 6.939 -16.890 1.00 0.45 H new ATOM 0 HA GLN A 25 -1.718 9.492 -17.339 1.00 61.04 H new ATOM 0 HB2 GLN A 25 -2.269 7.807 -19.265 1.00 24.22 H new ATOM 0 HB3 GLN A 25 -3.926 8.337 -19.059 1.00 24.22 H new ATOM 0 HG2 GLN A 25 -3.527 10.425 -19.928 1.00 1.43 H new ATOM 0 HG3 GLN A 25 -1.886 10.494 -19.316 1.00 1.43 H new ATOM 0 HE21 GLN A 25 -3.537 8.045 -21.372 1.00 61.41 H new ATOM 0 HE22 GLN A 25 -2.422 8.190 -22.735 1.00 61.41 H new ATOM 447 N PHE A 26 -4.564 8.985 -15.995 1.00 52.31 N ATOM 448 CA PHE A 26 -5.711 9.607 -15.344 1.00 34.11 C ATOM 449 C PHE A 26 -5.268 10.461 -14.160 1.00 1.01 C ATOM 450 O PHE A 26 -5.913 11.452 -13.819 1.00 53.45 O ATOM 451 CB PHE A 26 -6.699 8.537 -14.874 1.00 13.21 C ATOM 452 CG PHE A 26 -7.809 9.080 -14.020 1.00 32.02 C ATOM 453 CD1 PHE A 26 -8.884 9.739 -14.594 1.00 72.02 C ATOM 454 CD2 PHE A 26 -7.778 8.931 -12.643 1.00 22.13 C ATOM 455 CE1 PHE A 26 -9.906 10.240 -13.810 1.00 53.14 C ATOM 456 CE2 PHE A 26 -8.797 9.430 -11.854 1.00 33.53 C ATOM 457 CZ PHE A 26 -9.863 10.084 -12.439 1.00 15.13 C ATOM 0 H PHE A 26 -4.421 8.005 -15.752 1.00 52.31 H new ATOM 0 HA PHE A 26 -6.203 10.253 -16.071 1.00 34.11 H new ATOM 0 HB2 PHE A 26 -7.130 8.044 -15.745 1.00 13.21 H new ATOM 0 HB3 PHE A 26 -6.158 7.776 -14.312 1.00 13.21 H new ATOM 0 HD1 PHE A 26 -8.924 9.863 -15.666 1.00 72.02 H new ATOM 0 HD2 PHE A 26 -6.947 8.419 -12.180 1.00 22.13 H new ATOM 0 HE1 PHE A 26 -10.738 10.753 -14.270 1.00 53.14 H new ATOM 0 HE2 PHE A 26 -8.760 9.309 -10.782 1.00 33.53 H new ATOM 0 HZ PHE A 26 -10.662 10.473 -11.825 1.00 15.13 H new ATOM 467 N SER A 27 -4.162 10.068 -13.536 1.00 1.30 N ATOM 468 CA SER A 27 -3.633 10.794 -12.387 1.00 54.41 C ATOM 469 C SER A 27 -2.992 12.108 -12.823 1.00 42.20 C ATOM 470 O SER A 27 -3.206 13.150 -12.205 1.00 3.33 O ATOM 471 CB SER A 27 -2.610 9.936 -11.642 1.00 5.34 C ATOM 472 OG SER A 27 -2.956 9.801 -10.274 1.00 74.13 O ATOM 0 H SER A 27 -3.615 9.251 -13.807 1.00 1.30 H new ATOM 0 HA SER A 27 -4.463 11.020 -11.717 1.00 54.41 H new ATOM 0 HB2 SER A 27 -2.552 8.951 -12.104 1.00 5.34 H new ATOM 0 HB3 SER A 27 -1.621 10.387 -11.727 1.00 5.34 H new ATOM 0 HG SER A 27 -2.287 9.247 -9.821 1.00 74.13 H new ATOM 478 N GLU A 28 -2.204 12.049 -13.892 1.00 71.33 N ATOM 479 CA GLU A 28 -1.530 13.233 -14.411 1.00 13.33 C ATOM 480 C GLU A 28 -0.703 13.910 -13.321 1.00 33.50 C ATOM 481 O GLU A 28 -0.419 15.104 -13.396 1.00 11.44 O ATOM 482 CB GLU A 28 -2.552 14.221 -14.978 1.00 1.22 C ATOM 483 CG GLU A 28 -3.211 13.745 -16.261 1.00 51.45 C ATOM 484 CD GLU A 28 -3.840 14.878 -17.049 1.00 42.41 C ATOM 485 OE1 GLU A 28 -3.141 15.882 -17.304 1.00 34.00 O ATOM 486 OE2 GLU A 28 -5.029 14.762 -17.410 1.00 54.03 O ATOM 0 H GLU A 28 -2.017 11.194 -14.415 1.00 71.33 H new ATOM 0 HA GLU A 28 -0.859 12.917 -15.209 1.00 13.33 H new ATOM 0 HB2 GLU A 28 -3.323 14.403 -14.229 1.00 1.22 H new ATOM 0 HB3 GLU A 28 -2.058 15.174 -15.165 1.00 1.22 H new ATOM 0 HG2 GLU A 28 -2.469 13.244 -16.882 1.00 51.45 H new ATOM 0 HG3 GLU A 28 -3.976 13.007 -16.020 1.00 51.45 H new TER 493 GLU A 28