USER MOD reduce.3.24.130724 H: found=0, std=0, add=280, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 280 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 Set 1.1: A 30 GLN :FLIP amide:sc= 0 F(o=-1.1,f=-0.23) USER MOD Set 1.2: A 32 HIS :FLIP no HD1:sc= -0.232 X(o=-0.24,f=-0.23) USER MOD Set 2.1: A 26 ASN : amide:sc= 0.912 X(o=2.1,f=2.3) USER MOD Set 2.2: A 28 SER OG : rot -78:sc= 1.19 USER MOD Set 3.1: A 23 ASN : amide:sc= 2.77 K(o=2.7,f=-11!) USER MOD Set 3.2: A 25 ASN : amide:sc= -0.0871 X(o=2.7,f=2.6) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -3:sc= 1.04 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= 0.12 X(o=0.12,f=-0.09) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.136 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 87:sc= 0.924 USER MOD Single : A 24 HIS : no HD1:sc= 1.05 K(o=1,f=-3.8!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.0211 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.585 -13.258 -17.263 1.00 0.00 N ATOM 2 CA GLY A 1 3.327 -12.452 -16.046 1.00 0.00 C ATOM 3 C GLY A 1 2.168 -11.499 -16.227 1.00 0.00 C ATOM 4 O GLY A 1 2.356 -10.339 -16.595 1.00 0.00 O ATOM 0 H1 GLY A 1 4.388 -13.897 -17.093 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.740 -13.818 -17.494 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.809 -12.625 -18.057 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.120 -13.118 -15.208 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.223 -11.887 -15.790 1.00 0.00 H new ATOM 10 N SER A 2 0.967 -11.995 -15.981 1.00 0.00 N ATOM 11 CA SER A 2 -0.249 -11.198 -16.079 1.00 0.00 C ATOM 12 C SER A 2 -1.377 -11.862 -15.283 1.00 0.00 C ATOM 13 O SER A 2 -2.384 -12.287 -15.852 1.00 0.00 O ATOM 14 CB SER A 2 -0.666 -11.031 -17.545 1.00 0.00 C ATOM 15 OG SER A 2 0.274 -10.245 -18.262 1.00 0.00 O ATOM 0 H SER A 2 0.805 -12.964 -15.707 1.00 0.00 H new ATOM 0 HA SER A 2 -0.052 -10.211 -15.661 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.756 -12.011 -18.014 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.649 -10.562 -17.595 1.00 0.00 H new ATOM 0 HG SER A 2 0.976 -9.936 -17.651 1.00 0.00 H new ATOM 21 N PRO A 3 -1.217 -11.973 -13.957 1.00 0.00 N ATOM 22 CA PRO A 3 -2.186 -12.636 -13.101 1.00 0.00 C ATOM 23 C PRO A 3 -3.237 -11.678 -12.547 1.00 0.00 C ATOM 24 O PRO A 3 -2.942 -10.517 -12.256 1.00 0.00 O ATOM 25 CB PRO A 3 -1.307 -13.181 -11.977 1.00 0.00 C ATOM 26 CG PRO A 3 -0.164 -12.218 -11.866 1.00 0.00 C ATOM 27 CD PRO A 3 -0.080 -11.460 -13.174 1.00 0.00 C ATOM 0 HA PRO A 3 -2.763 -13.393 -13.632 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -1.861 -13.244 -11.040 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.953 -14.186 -12.206 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -0.320 -11.531 -11.034 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.767 -12.749 -11.670 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -0.156 -10.384 -13.017 1.00 0.00 H new ATOM 0 HD3 PRO A 3 0.868 -11.642 -13.681 1.00 0.00 H new ATOM 35 N PRO A 4 -4.480 -12.152 -12.404 1.00 0.00 N ATOM 36 CA PRO A 4 -5.551 -11.365 -11.797 1.00 0.00 C ATOM 37 C PRO A 4 -5.355 -11.225 -10.291 1.00 0.00 C ATOM 38 O PRO A 4 -4.625 -12.010 -9.676 1.00 0.00 O ATOM 39 CB PRO A 4 -6.810 -12.175 -12.103 1.00 0.00 C ATOM 40 CG PRO A 4 -6.332 -13.577 -12.248 1.00 0.00 C ATOM 41 CD PRO A 4 -4.943 -13.488 -12.824 1.00 0.00 C ATOM 0 HA PRO A 4 -5.590 -10.347 -12.184 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -7.542 -12.087 -11.300 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.294 -11.825 -13.015 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.322 -14.087 -11.285 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.990 -14.147 -12.904 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.297 -14.276 -12.437 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -4.952 -13.587 -13.909 1.00 0.00 H new ATOM 49 N LEU A 5 -6.014 -10.236 -9.704 1.00 0.00 N ATOM 50 CA LEU A 5 -5.879 -9.961 -8.281 1.00 0.00 C ATOM 51 C LEU A 5 -6.402 -11.123 -7.446 1.00 0.00 C ATOM 52 O LEU A 5 -7.588 -11.451 -7.500 1.00 0.00 O ATOM 53 CB LEU A 5 -6.639 -8.686 -7.917 1.00 0.00 C ATOM 54 CG LEU A 5 -6.164 -7.992 -6.641 1.00 0.00 C ATOM 55 CD1 LEU A 5 -4.882 -7.222 -6.900 1.00 0.00 C ATOM 56 CD2 LEU A 5 -7.247 -7.066 -6.103 1.00 0.00 C ATOM 0 H LEU A 5 -6.651 -9.608 -10.194 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.819 -9.828 -8.064 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -6.558 -7.983 -8.746 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -7.696 -8.930 -7.808 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.960 -8.754 -5.889 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.558 -6.734 -5.980 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.107 -7.909 -7.238 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -5.059 -6.469 -7.668 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.892 -6.580 -5.194 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.483 -6.309 -6.851 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -8.143 -7.645 -5.878 1.00 0.00 H new ATOM 68 N PRO A 6 -5.518 -11.772 -6.678 1.00 0.00 N ATOM 69 CA PRO A 6 -5.906 -12.861 -5.782 1.00 0.00 C ATOM 70 C PRO A 6 -6.903 -12.385 -4.726 1.00 0.00 C ATOM 71 O PRO A 6 -6.919 -11.206 -4.368 1.00 0.00 O ATOM 72 CB PRO A 6 -4.584 -13.298 -5.141 1.00 0.00 C ATOM 73 CG PRO A 6 -3.524 -12.775 -6.050 1.00 0.00 C ATOM 74 CD PRO A 6 -4.073 -11.507 -6.633 1.00 0.00 C ATOM 0 HA PRO A 6 -6.408 -13.675 -6.306 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.479 -12.890 -4.136 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.528 -14.383 -5.052 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -2.600 -12.586 -5.504 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -3.290 -13.496 -6.833 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.839 -10.642 -6.013 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.667 -11.308 -7.625 1.00 0.00 H new ATOM 82 N PRO A 7 -7.749 -13.291 -4.217 1.00 0.00 N ATOM 83 CA PRO A 7 -8.845 -12.930 -3.313 1.00 0.00 C ATOM 84 C PRO A 7 -8.366 -12.498 -1.931 1.00 0.00 C ATOM 85 O PRO A 7 -9.162 -12.084 -1.084 1.00 0.00 O ATOM 86 CB PRO A 7 -9.689 -14.211 -3.223 1.00 0.00 C ATOM 87 CG PRO A 7 -9.165 -15.115 -4.293 1.00 0.00 C ATOM 88 CD PRO A 7 -7.728 -14.731 -4.488 1.00 0.00 C ATOM 0 HA PRO A 7 -9.399 -12.070 -3.689 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.597 -14.673 -2.240 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -10.746 -13.995 -3.376 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -9.253 -16.161 -3.999 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -9.730 -14.995 -5.217 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.068 -15.264 -3.803 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.382 -14.949 -5.498 1.00 0.00 H new ATOM 96 N GLY A 8 -7.066 -12.588 -1.709 1.00 0.00 N ATOM 97 CA GLY A 8 -6.493 -12.111 -0.471 1.00 0.00 C ATOM 98 C GLY A 8 -6.029 -10.679 -0.586 1.00 0.00 C ATOM 99 O GLY A 8 -5.244 -10.222 0.224 1.00 0.00 O ATOM 0 H GLY A 8 -6.395 -12.985 -2.367 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.232 -12.191 0.327 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.652 -12.745 -0.191 1.00 0.00 H new ATOM 103 N TRP A 9 -6.511 -9.969 -1.597 1.00 0.00 N ATOM 104 CA TRP A 9 -6.097 -8.590 -1.823 1.00 0.00 C ATOM 105 C TRP A 9 -7.289 -7.639 -1.825 1.00 0.00 C ATOM 106 O TRP A 9 -8.399 -8.019 -2.204 1.00 0.00 O ATOM 107 CB TRP A 9 -5.356 -8.482 -3.150 1.00 0.00 C ATOM 108 CG TRP A 9 -3.998 -9.108 -3.120 1.00 0.00 C ATOM 109 CD1 TRP A 9 -3.684 -10.395 -3.434 1.00 0.00 C ATOM 110 CD2 TRP A 9 -2.775 -8.471 -2.750 1.00 0.00 C ATOM 111 NE1 TRP A 9 -2.328 -10.595 -3.297 1.00 0.00 N ATOM 112 CE2 TRP A 9 -1.750 -9.423 -2.874 1.00 0.00 C ATOM 113 CE3 TRP A 9 -2.450 -7.186 -2.328 1.00 0.00 C ATOM 114 CZ2 TRP A 9 -0.417 -9.117 -2.596 1.00 0.00 C ATOM 115 CZ3 TRP A 9 -1.135 -6.889 -2.049 1.00 0.00 C ATOM 116 CH2 TRP A 9 -0.132 -7.849 -2.183 1.00 0.00 C ATOM 0 H TRP A 9 -7.188 -10.324 -2.273 1.00 0.00 H new ATOM 0 HA TRP A 9 -5.436 -8.303 -1.005 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -5.951 -8.957 -3.930 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -5.258 -7.430 -3.419 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -4.393 -11.148 -3.745 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.835 -11.469 -3.480 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -3.217 -6.433 -2.221 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 0.361 -9.858 -2.704 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -0.875 -5.894 -1.720 1.00 0.00 H new ATOM 0 HH2 TRP A 9 0.890 -7.583 -1.955 1.00 0.00 H new ATOM 127 N GLU A 10 -7.053 -6.406 -1.388 1.00 0.00 N ATOM 128 CA GLU A 10 -8.081 -5.376 -1.397 1.00 0.00 C ATOM 129 C GLU A 10 -7.516 -4.052 -1.908 1.00 0.00 C ATOM 130 O GLU A 10 -6.405 -3.671 -1.544 1.00 0.00 O ATOM 131 CB GLU A 10 -8.639 -5.197 0.011 1.00 0.00 C ATOM 132 CG GLU A 10 -9.875 -4.319 0.075 1.00 0.00 C ATOM 133 CD GLU A 10 -10.836 -4.763 1.151 1.00 0.00 C ATOM 134 OE1 GLU A 10 -10.404 -4.904 2.313 1.00 0.00 O ATOM 135 OE2 GLU A 10 -12.024 -4.979 0.843 1.00 0.00 O ATOM 0 H GLU A 10 -6.153 -6.097 -1.022 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.882 -5.688 -2.068 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.880 -6.177 0.423 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.865 -4.765 0.646 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.576 -3.287 0.261 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.381 -4.336 -0.890 1.00 0.00 H new ATOM 142 N GLU A 11 -8.275 -3.358 -2.747 1.00 0.00 N ATOM 143 CA GLU A 11 -7.869 -2.044 -3.231 1.00 0.00 C ATOM 144 C GLU A 11 -8.318 -0.966 -2.252 1.00 0.00 C ATOM 145 O GLU A 11 -9.513 -0.750 -2.053 1.00 0.00 O ATOM 146 CB GLU A 11 -8.448 -1.769 -4.624 1.00 0.00 C ATOM 147 CG GLU A 11 -7.636 -0.760 -5.428 1.00 0.00 C ATOM 148 CD GLU A 11 -7.865 -0.871 -6.925 1.00 0.00 C ATOM 149 OE1 GLU A 11 -8.827 -1.550 -7.340 1.00 0.00 O ATOM 150 OE2 GLU A 11 -7.073 -0.289 -7.701 1.00 0.00 O ATOM 0 H GLU A 11 -9.173 -3.682 -3.106 1.00 0.00 H new ATOM 0 HA GLU A 11 -6.782 -2.027 -3.306 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -8.502 -2.706 -5.179 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -9.469 -1.402 -4.519 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -7.892 0.248 -5.101 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -6.576 -0.904 -5.217 1.00 0.00 H new ATOM 157 N LYS A 12 -7.356 -0.305 -1.628 1.00 0.00 N ATOM 158 CA LYS A 12 -7.645 0.731 -0.644 1.00 0.00 C ATOM 159 C LYS A 12 -6.804 1.972 -0.919 1.00 0.00 C ATOM 160 O LYS A 12 -5.762 1.890 -1.560 1.00 0.00 O ATOM 161 CB LYS A 12 -7.361 0.221 0.776 1.00 0.00 C ATOM 162 CG LYS A 12 -8.384 -0.780 1.293 1.00 0.00 C ATOM 163 CD LYS A 12 -8.293 -0.937 2.806 1.00 0.00 C ATOM 164 CE LYS A 12 -8.853 -2.275 3.269 1.00 0.00 C ATOM 165 NZ LYS A 12 -9.579 -2.166 4.563 1.00 0.00 N ATOM 0 H LYS A 12 -6.361 -0.468 -1.786 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.701 0.989 -0.722 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.374 -0.242 0.794 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.326 1.072 1.456 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -9.387 -0.452 1.019 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.223 -1.746 0.815 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.252 -0.850 3.119 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.840 -0.127 3.289 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.528 -2.667 2.508 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.038 -2.992 3.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.942 -3.101 4.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.930 -1.818 5.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -10.374 -1.503 4.460 1.00 0.00 H new ATOM 179 N VAL A 13 -7.260 3.117 -0.441 1.00 0.00 N ATOM 180 CA VAL A 13 -6.477 4.338 -0.534 1.00 0.00 C ATOM 181 C VAL A 13 -5.705 4.536 0.764 1.00 0.00 C ATOM 182 O VAL A 13 -6.247 4.333 1.850 1.00 0.00 O ATOM 183 CB VAL A 13 -7.362 5.574 -0.831 1.00 0.00 C ATOM 184 CG1 VAL A 13 -6.653 6.868 -0.460 1.00 0.00 C ATOM 185 CG2 VAL A 13 -7.755 5.597 -2.299 1.00 0.00 C ATOM 0 H VAL A 13 -8.166 3.227 0.014 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.783 4.237 -1.368 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.261 5.496 -0.219 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -7.302 7.715 -0.681 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.416 6.861 0.604 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -5.732 6.956 -1.036 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -8.377 6.470 -2.496 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.857 5.645 -2.915 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -8.313 4.692 -2.540 1.00 0.00 H new ATOM 195 N ASP A 14 -4.438 4.904 0.646 1.00 0.00 N ATOM 196 CA ASP A 14 -3.563 5.041 1.805 1.00 0.00 C ATOM 197 C ASP A 14 -4.011 6.187 2.717 1.00 0.00 C ATOM 198 O ASP A 14 -4.350 5.965 3.882 1.00 0.00 O ATOM 199 CB ASP A 14 -2.109 5.245 1.348 1.00 0.00 C ATOM 200 CG ASP A 14 -1.856 6.598 0.694 1.00 0.00 C ATOM 201 OD1 ASP A 14 -2.628 6.990 -0.215 1.00 0.00 O ATOM 202 OD2 ASP A 14 -0.914 7.292 1.113 1.00 0.00 O ATOM 0 H ASP A 14 -3.989 5.115 -0.245 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.625 4.121 2.385 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.449 5.138 2.209 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.845 4.456 0.644 1.00 0.00 H new ATOM 207 N ASN A 15 -4.037 7.391 2.156 1.00 0.00 N ATOM 208 CA ASN A 15 -4.302 8.625 2.891 1.00 0.00 C ATOM 209 C ASN A 15 -4.003 9.809 1.981 1.00 0.00 C ATOM 210 O ASN A 15 -4.631 10.861 2.075 1.00 0.00 O ATOM 211 CB ASN A 15 -3.450 8.707 4.178 1.00 0.00 C ATOM 212 CG ASN A 15 -2.205 9.578 4.043 1.00 0.00 C ATOM 213 OD1 ASN A 15 -2.183 10.725 4.495 1.00 0.00 O ATOM 214 ND2 ASN A 15 -1.159 9.043 3.425 1.00 0.00 N ATOM 0 H ASN A 15 -3.872 7.541 1.161 1.00 0.00 H new ATOM 0 HA ASN A 15 -5.349 8.641 3.193 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -4.068 9.097 4.986 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.147 7.700 4.466 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -0.302 9.584 3.312 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -1.212 8.091 3.063 1.00 0.00 H new ATOM 221 N LEU A 16 -3.029 9.616 1.094 1.00 0.00 N ATOM 222 CA LEU A 16 -2.658 10.628 0.120 1.00 0.00 C ATOM 223 C LEU A 16 -3.539 10.521 -1.115 1.00 0.00 C ATOM 224 O LEU A 16 -3.924 11.529 -1.710 1.00 0.00 O ATOM 225 CB LEU A 16 -1.191 10.452 -0.278 1.00 0.00 C ATOM 226 CG LEU A 16 -0.361 11.733 -0.327 1.00 0.00 C ATOM 227 CD1 LEU A 16 1.087 11.436 0.021 1.00 0.00 C ATOM 228 CD2 LEU A 16 -0.453 12.375 -1.701 1.00 0.00 C ATOM 0 H LEU A 16 -2.481 8.758 1.034 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.796 11.612 0.568 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.723 9.764 0.426 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.154 9.979 -1.259 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.760 12.432 0.408 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.667 12.358 -0.018 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.141 11.015 1.025 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.494 10.721 -0.694 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.144 13.287 -1.717 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.077 11.681 -2.453 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.493 12.619 -1.920 1.00 0.00 H new ATOM 240 N GLY A 17 -3.857 9.291 -1.488 1.00 0.00 N ATOM 241 CA GLY A 17 -4.645 9.060 -2.676 1.00 0.00 C ATOM 242 C GLY A 17 -4.040 7.987 -3.552 1.00 0.00 C ATOM 243 O GLY A 17 -4.446 7.810 -4.702 1.00 0.00 O ATOM 0 H GLY A 17 -3.581 8.447 -0.986 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.656 8.769 -2.391 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.728 9.987 -3.243 1.00 0.00 H new ATOM 247 N ARG A 18 -3.074 7.261 -3.002 1.00 0.00 N ATOM 248 CA ARG A 18 -2.411 6.189 -3.731 1.00 0.00 C ATOM 249 C ARG A 18 -3.156 4.889 -3.485 1.00 0.00 C ATOM 250 O ARG A 18 -3.043 4.293 -2.411 1.00 0.00 O ATOM 251 CB ARG A 18 -0.935 6.052 -3.306 1.00 0.00 C ATOM 252 CG ARG A 18 -0.401 7.269 -2.565 1.00 0.00 C ATOM 253 CD ARG A 18 1.087 7.485 -2.810 1.00 0.00 C ATOM 254 NE ARG A 18 1.384 7.918 -4.181 1.00 0.00 N ATOM 255 CZ ARG A 18 0.963 9.065 -4.733 1.00 0.00 C ATOM 256 NH1 ARG A 18 0.216 9.915 -4.039 1.00 0.00 N ATOM 257 NH2 ARG A 18 1.303 9.364 -5.979 1.00 0.00 N ATOM 0 H ARG A 18 -2.732 7.397 -2.051 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.424 6.426 -4.795 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.829 5.173 -2.670 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.325 5.879 -4.192 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.952 8.155 -2.881 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.578 7.148 -1.496 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.461 8.232 -2.110 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.622 6.558 -2.603 1.00 0.00 H new ATOM 0 HE ARG A 18 1.954 7.299 -4.758 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -0.043 9.698 -3.077 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.099 10.785 -4.468 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.885 8.722 -6.517 1.00 0.00 H new ATOM 0 HH22 ARG A 18 0.983 10.236 -6.400 1.00 0.00 H new ATOM 271 N THR A 19 -3.950 4.473 -4.462 1.00 0.00 N ATOM 272 CA THR A 19 -4.733 3.265 -4.341 1.00 0.00 C ATOM 273 C THR A 19 -3.832 2.042 -4.343 1.00 0.00 C ATOM 274 O THR A 19 -3.359 1.601 -5.394 1.00 0.00 O ATOM 275 CB THR A 19 -5.747 3.149 -5.484 1.00 0.00 C ATOM 276 OG1 THR A 19 -5.679 4.314 -6.322 1.00 0.00 O ATOM 277 CG2 THR A 19 -7.154 2.984 -4.939 1.00 0.00 C ATOM 0 H THR A 19 -4.065 4.962 -5.350 1.00 0.00 H new ATOM 0 HA THR A 19 -5.272 3.316 -3.395 1.00 0.00 H new ATOM 0 HB THR A 19 -5.500 2.267 -6.075 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.329 4.231 -7.051 1.00 0.00 H new ATOM 0 HG21 THR A 19 -7.858 2.904 -5.767 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.205 2.081 -4.331 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.411 3.849 -4.327 1.00 0.00 H new ATOM 285 N TYR A 20 -3.585 1.509 -3.166 1.00 0.00 N ATOM 286 CA TYR A 20 -2.717 0.364 -3.026 1.00 0.00 C ATOM 287 C TYR A 20 -3.536 -0.892 -2.821 1.00 0.00 C ATOM 288 O TYR A 20 -4.754 -0.836 -2.638 1.00 0.00 O ATOM 289 CB TYR A 20 -1.732 0.550 -1.863 1.00 0.00 C ATOM 290 CG TYR A 20 -2.363 0.555 -0.486 1.00 0.00 C ATOM 291 CD1 TYR A 20 -3.049 1.665 -0.014 1.00 0.00 C ATOM 292 CD2 TYR A 20 -2.256 -0.550 0.348 1.00 0.00 C ATOM 293 CE1 TYR A 20 -3.613 1.673 1.247 1.00 0.00 C ATOM 294 CE2 TYR A 20 -2.818 -0.549 1.610 1.00 0.00 C ATOM 295 CZ TYR A 20 -3.495 0.566 2.056 1.00 0.00 C ATOM 296 OH TYR A 20 -4.055 0.571 3.315 1.00 0.00 O ATOM 0 H TYR A 20 -3.976 1.854 -2.289 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.139 0.267 -3.945 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.990 -0.248 -1.904 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.198 1.490 -2.005 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.144 2.538 -0.643 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.724 -1.425 0.004 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.145 2.545 1.597 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.727 -1.418 2.245 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.881 -0.288 3.754 1.00 0.00 H new ATOM 306 N TYR A 21 -2.859 -2.015 -2.849 1.00 0.00 N ATOM 307 CA TYR A 21 -3.500 -3.289 -2.651 1.00 0.00 C ATOM 308 C TYR A 21 -3.022 -3.880 -1.344 1.00 0.00 C ATOM 309 O TYR A 21 -1.827 -4.091 -1.147 1.00 0.00 O ATOM 310 CB TYR A 21 -3.204 -4.223 -3.825 1.00 0.00 C ATOM 311 CG TYR A 21 -3.874 -3.782 -5.103 1.00 0.00 C ATOM 312 CD1 TYR A 21 -5.227 -4.005 -5.306 1.00 0.00 C ATOM 313 CD2 TYR A 21 -3.161 -3.126 -6.098 1.00 0.00 C ATOM 314 CE1 TYR A 21 -5.851 -3.593 -6.464 1.00 0.00 C ATOM 315 CE2 TYR A 21 -3.781 -2.706 -7.257 1.00 0.00 C ATOM 316 CZ TYR A 21 -5.126 -2.943 -7.435 1.00 0.00 C ATOM 317 OH TYR A 21 -5.751 -2.518 -8.584 1.00 0.00 O ATOM 0 H TYR A 21 -1.853 -2.070 -3.009 1.00 0.00 H new ATOM 0 HA TYR A 21 -4.581 -3.157 -2.605 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -2.127 -4.272 -3.983 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -3.535 -5.231 -3.575 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -5.802 -4.510 -4.544 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -2.105 -2.942 -5.963 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -6.905 -3.780 -6.608 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.214 -2.194 -8.021 1.00 0.00 H new ATOM 0 HH TYR A 21 -6.136 -1.629 -8.437 1.00 0.00 H new ATOM 327 N VAL A 22 -3.955 -4.099 -0.440 1.00 0.00 N ATOM 328 CA VAL A 22 -3.636 -4.644 0.863 1.00 0.00 C ATOM 329 C VAL A 22 -4.041 -6.104 0.935 1.00 0.00 C ATOM 330 O VAL A 22 -5.215 -6.447 0.777 1.00 0.00 O ATOM 331 CB VAL A 22 -4.320 -3.849 2.001 1.00 0.00 C ATOM 332 CG1 VAL A 22 -5.787 -3.610 1.694 1.00 0.00 C ATOM 333 CG2 VAL A 22 -4.159 -4.551 3.343 1.00 0.00 C ATOM 0 H VAL A 22 -4.946 -3.906 -0.586 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.558 -4.560 0.999 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.824 -2.881 2.068 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.243 -3.049 2.510 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.877 -3.041 0.768 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.296 -4.567 1.583 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.651 -3.967 4.121 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -4.612 -5.541 3.292 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.099 -4.648 3.578 1.00 0.00 H new ATOM 343 N ASN A 23 -3.064 -6.967 1.139 1.00 0.00 N ATOM 344 CA ASN A 23 -3.344 -8.376 1.311 1.00 0.00 C ATOM 345 C ASN A 23 -4.025 -8.598 2.663 1.00 0.00 C ATOM 346 O ASN A 23 -3.703 -7.933 3.642 1.00 0.00 O ATOM 347 CB ASN A 23 -2.056 -9.197 1.207 1.00 0.00 C ATOM 348 CG ASN A 23 -2.316 -10.674 0.972 1.00 0.00 C ATOM 349 OD1 ASN A 23 -2.879 -11.359 1.821 1.00 0.00 O ATOM 350 ND2 ASN A 23 -1.892 -11.176 -0.172 1.00 0.00 N ATOM 0 H ASN A 23 -2.076 -6.718 1.189 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.015 -8.709 0.519 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -1.446 -8.806 0.392 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -1.479 -9.076 2.124 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.028 -12.166 -0.376 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.428 -10.574 -0.852 1.00 0.00 H new ATOM 357 N HIS A 24 -4.981 -9.509 2.711 1.00 0.00 N ATOM 358 CA HIS A 24 -5.737 -9.763 3.935 1.00 0.00 C ATOM 359 C HIS A 24 -5.088 -10.864 4.760 1.00 0.00 C ATOM 360 O HIS A 24 -5.323 -10.983 5.962 1.00 0.00 O ATOM 361 CB HIS A 24 -7.178 -10.148 3.599 1.00 0.00 C ATOM 362 CG HIS A 24 -8.097 -8.972 3.503 1.00 0.00 C ATOM 363 ND1 HIS A 24 -9.430 -9.032 3.837 1.00 0.00 N ATOM 364 CD2 HIS A 24 -7.865 -7.697 3.112 1.00 0.00 C ATOM 365 CE1 HIS A 24 -9.981 -7.851 3.656 1.00 0.00 C ATOM 366 NE2 HIS A 24 -9.056 -7.019 3.216 1.00 0.00 N ATOM 0 H HIS A 24 -5.256 -10.088 1.918 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.739 -8.846 4.524 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -7.191 -10.689 2.653 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -7.552 -10.831 4.362 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -6.921 -7.289 2.781 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.017 -7.604 3.837 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -9.201 -6.035 2.990 1.00 0.00 H new ATOM 375 N ASN A 25 -4.259 -11.656 4.109 1.00 0.00 N ATOM 376 CA ASN A 25 -3.604 -12.778 4.754 1.00 0.00 C ATOM 377 C ASN A 25 -2.139 -12.456 5.064 1.00 0.00 C ATOM 378 O ASN A 25 -1.660 -12.726 6.163 1.00 0.00 O ATOM 379 CB ASN A 25 -3.763 -14.031 3.871 1.00 0.00 C ATOM 380 CG ASN A 25 -2.457 -14.605 3.359 1.00 0.00 C ATOM 381 OD1 ASN A 25 -1.745 -15.314 4.070 1.00 0.00 O ATOM 382 ND2 ASN A 25 -2.152 -14.313 2.104 1.00 0.00 N ATOM 0 H ASN A 25 -4.021 -11.542 3.124 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.078 -12.979 5.715 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -4.285 -14.799 4.442 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -4.396 -13.782 3.019 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.296 -14.680 1.689 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.773 -13.721 1.553 1.00 0.00 H new ATOM 389 N ASN A 26 -1.448 -11.840 4.110 1.00 0.00 N ATOM 390 CA ASN A 26 -0.044 -11.470 4.293 1.00 0.00 C ATOM 391 C ASN A 26 0.082 -9.983 4.615 1.00 0.00 C ATOM 392 O ASN A 26 1.121 -9.515 5.079 1.00 0.00 O ATOM 393 CB ASN A 26 0.752 -11.803 3.027 1.00 0.00 C ATOM 394 CG ASN A 26 2.251 -11.718 3.230 1.00 0.00 C ATOM 395 OD1 ASN A 26 2.886 -10.732 2.850 1.00 0.00 O ATOM 396 ND2 ASN A 26 2.828 -12.757 3.808 1.00 0.00 N ATOM 0 H ASN A 26 -1.835 -11.585 3.201 1.00 0.00 H new ATOM 0 HA ASN A 26 0.360 -12.040 5.130 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.492 -12.808 2.695 1.00 0.00 H new ATOM 0 HB3 ASN A 26 0.460 -11.119 2.230 1.00 0.00 H new ATOM 0 HD21 ASN A 26 3.837 -12.763 3.955 1.00 0.00 H new ATOM 0 HD22 ASN A 26 2.264 -13.552 4.107 1.00 0.00 H new ATOM 403 N ARG A 27 -1.006 -9.260 4.364 1.00 0.00 N ATOM 404 CA ARG A 27 -1.082 -7.805 4.557 1.00 0.00 C ATOM 405 C ARG A 27 0.085 -7.063 3.912 1.00 0.00 C ATOM 406 O ARG A 27 0.587 -6.082 4.457 1.00 0.00 O ATOM 407 CB ARG A 27 -1.204 -7.425 6.037 1.00 0.00 C ATOM 408 CG ARG A 27 -1.913 -8.459 6.895 1.00 0.00 C ATOM 409 CD ARG A 27 -3.424 -8.318 6.797 1.00 0.00 C ATOM 410 NE ARG A 27 -3.941 -7.295 7.699 1.00 0.00 N ATOM 411 CZ ARG A 27 -4.185 -7.496 8.991 1.00 0.00 C ATOM 412 NH1 ARG A 27 -3.986 -8.692 9.534 1.00 0.00 N ATOM 413 NH2 ARG A 27 -4.641 -6.496 9.732 1.00 0.00 N ATOM 0 H ARG A 27 -1.874 -9.668 4.016 1.00 0.00 H new ATOM 0 HA ARG A 27 -1.993 -7.489 4.048 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.205 -7.260 6.440 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.739 -6.479 6.113 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.618 -9.460 6.580 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.602 -8.347 7.934 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.698 -8.069 5.772 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.892 -9.275 7.029 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.127 -6.368 7.315 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.644 -9.462 8.960 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -4.175 -8.840 10.525 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.802 -5.581 9.311 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -4.831 -6.641 10.724 1.00 0.00 H new ATOM 427 N SER A 28 0.514 -7.541 2.756 1.00 0.00 N ATOM 428 CA SER A 28 1.475 -6.821 1.944 1.00 0.00 C ATOM 429 C SER A 28 0.818 -5.559 1.398 1.00 0.00 C ATOM 430 O SER A 28 -0.199 -5.632 0.708 1.00 0.00 O ATOM 431 CB SER A 28 1.961 -7.725 0.810 1.00 0.00 C ATOM 432 OG SER A 28 1.593 -9.078 1.059 1.00 0.00 O ATOM 0 H SER A 28 0.209 -8.430 2.359 1.00 0.00 H new ATOM 0 HA SER A 28 2.338 -6.532 2.544 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.533 -7.394 -0.136 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.044 -7.648 0.714 1.00 0.00 H new ATOM 0 HG SER A 28 2.205 -9.467 1.718 1.00 0.00 H new ATOM 438 N THR A 29 1.373 -4.408 1.734 1.00 0.00 N ATOM 439 CA THR A 29 0.758 -3.141 1.381 1.00 0.00 C ATOM 440 C THR A 29 1.510 -2.454 0.243 1.00 0.00 C ATOM 441 O THR A 29 2.182 -1.444 0.446 1.00 0.00 O ATOM 442 CB THR A 29 0.712 -2.211 2.605 1.00 0.00 C ATOM 443 OG1 THR A 29 1.883 -2.415 3.414 1.00 0.00 O ATOM 444 CG2 THR A 29 -0.529 -2.480 3.441 1.00 0.00 C ATOM 0 H THR A 29 2.248 -4.325 2.251 1.00 0.00 H new ATOM 0 HA THR A 29 -0.257 -3.349 1.044 1.00 0.00 H new ATOM 0 HB THR A 29 0.681 -1.180 2.252 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.851 -1.820 4.192 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.540 -1.811 4.301 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.419 -2.309 2.836 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.518 -3.514 3.786 1.00 0.00 H new ATOM 452 N GLN A 30 1.399 -3.009 -0.955 1.00 0.00 N ATOM 453 CA GLN A 30 2.071 -2.436 -2.111 1.00 0.00 C ATOM 454 C GLN A 30 1.085 -1.711 -3.012 1.00 0.00 C ATOM 455 O GLN A 30 -0.060 -2.138 -3.180 1.00 0.00 O ATOM 456 CB GLN A 30 2.799 -3.512 -2.917 1.00 0.00 C ATOM 457 CG GLN A 30 1.951 -4.738 -3.196 1.00 0.00 C ATOM 458 CD GLN A 30 2.758 -5.898 -3.739 1.00 0.00 C ATOM 459 OE1 GLN A 30 2.564 -6.202 -5.011 1.00 0.00 O flip ATOM 460 NE2 GLN A 30 3.547 -6.513 -3.026 1.00 0.00 N flip ATOM 0 H GLN A 30 0.854 -3.849 -1.151 1.00 0.00 H new ATOM 0 HA GLN A 30 2.803 -1.720 -1.736 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.128 -3.085 -3.864 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.695 -3.816 -2.376 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.453 -5.047 -2.277 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.170 -4.479 -3.910 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.667 -6.246 -2.049 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.083 -7.291 -3.411 1.00 0.00 H new ATOM 469 N TRP A 31 1.541 -0.623 -3.604 1.00 0.00 N ATOM 470 CA TRP A 31 0.740 0.116 -4.568 1.00 0.00 C ATOM 471 C TRP A 31 1.199 -0.247 -5.974 1.00 0.00 C ATOM 472 O TRP A 31 0.807 0.388 -6.951 1.00 0.00 O ATOM 473 CB TRP A 31 0.857 1.644 -4.379 1.00 0.00 C ATOM 474 CG TRP A 31 1.814 2.086 -3.307 1.00 0.00 C ATOM 475 CD1 TRP A 31 3.158 1.877 -3.286 1.00 0.00 C ATOM 476 CD2 TRP A 31 1.512 2.844 -2.128 1.00 0.00 C ATOM 477 NE1 TRP A 31 3.709 2.411 -2.150 1.00 0.00 N ATOM 478 CE2 TRP A 31 2.721 3.019 -1.425 1.00 0.00 C ATOM 479 CE3 TRP A 31 0.342 3.380 -1.589 1.00 0.00 C ATOM 480 CZ2 TRP A 31 2.791 3.707 -0.217 1.00 0.00 C ATOM 481 CZ3 TRP A 31 0.413 4.065 -0.394 1.00 0.00 C ATOM 482 CH2 TRP A 31 1.628 4.222 0.282 1.00 0.00 C ATOM 0 H TRP A 31 2.466 -0.228 -3.435 1.00 0.00 H new ATOM 0 HA TRP A 31 -0.304 -0.158 -4.412 1.00 0.00 H new ATOM 0 HB2 TRP A 31 1.166 2.088 -5.325 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -0.131 2.042 -4.148 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.713 1.362 -4.056 1.00 0.00 H new ATOM 0 HE1 TRP A 31 4.694 2.363 -1.888 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -0.603 3.261 -2.099 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 3.728 3.829 0.306 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -0.486 4.488 0.028 1.00 0.00 H new ATOM 0 HH2 TRP A 31 1.647 4.761 1.217 1.00 0.00 H new ATOM 493 N HIS A 32 2.033 -1.280 -6.075 1.00 0.00 N ATOM 494 CA HIS A 32 2.609 -1.654 -7.362 1.00 0.00 C ATOM 495 C HIS A 32 1.850 -2.820 -7.981 1.00 0.00 C ATOM 496 O HIS A 32 2.178 -3.258 -9.082 1.00 0.00 O ATOM 497 CB HIS A 32 4.127 -1.940 -7.218 1.00 0.00 C ATOM 498 CG HIS A 32 4.547 -3.366 -6.972 1.00 0.00 C ATOM 499 ND1 HIS A 32 4.667 -4.423 -7.814 1.00 0.00 N flip ATOM 500 CD2 HIS A 32 4.964 -3.822 -5.737 1.00 0.00 C flip ATOM 501 CE1 HIS A 32 5.148 -5.478 -7.082 1.00 0.00 C flip ATOM 502 NE2 HIS A 32 5.318 -5.091 -5.834 1.00 0.00 N flip ATOM 0 H HIS A 32 2.321 -1.866 -5.291 1.00 0.00 H new ATOM 0 HA HIS A 32 2.506 -0.815 -8.050 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.622 -1.596 -8.126 1.00 0.00 H new ATOM 0 HB3 HIS A 32 4.507 -1.331 -6.398 1.00 0.00 H new ATOM 0 HD2 HIS A 32 4.996 -3.233 -4.832 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.354 -6.466 -7.466 1.00 0.00 H new ATOM 0 HE2 HIS A 32 5.664 -5.673 -5.071 1.00 0.00 H new ATOM 511 N ARG A 33 0.818 -3.287 -7.269 1.00 0.00 N ATOM 512 CA ARG A 33 -0.012 -4.416 -7.704 1.00 0.00 C ATOM 513 C ARG A 33 0.784 -5.722 -7.688 1.00 0.00 C ATOM 514 O ARG A 33 1.951 -5.757 -8.067 1.00 0.00 O ATOM 515 CB ARG A 33 -0.608 -4.161 -9.096 1.00 0.00 C ATOM 516 CG ARG A 33 -2.019 -4.708 -9.259 1.00 0.00 C ATOM 517 CD ARG A 33 -2.646 -4.324 -10.596 1.00 0.00 C ATOM 518 NE ARG A 33 -2.107 -3.081 -11.145 1.00 0.00 N ATOM 519 CZ ARG A 33 -2.814 -1.958 -11.286 1.00 0.00 C ATOM 520 NH1 ARG A 33 -4.072 -1.894 -10.869 1.00 0.00 N ATOM 521 NH2 ARG A 33 -2.254 -0.891 -11.837 1.00 0.00 N ATOM 0 H ARG A 33 0.534 -2.892 -6.373 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.836 -4.512 -6.997 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.618 -3.088 -9.288 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.038 -4.613 -9.848 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.996 -5.794 -9.171 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.645 -4.336 -8.448 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.485 -5.130 -11.311 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.724 -4.221 -10.469 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.130 -3.071 -11.438 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -4.508 -2.708 -10.436 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.603 -1.031 -10.982 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.285 -0.929 -12.152 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.792 -0.031 -11.946 1.00 0.00 H new ATOM 535 N PRO A 34 0.168 -6.818 -7.228 1.00 0.00 N ATOM 536 CA PRO A 34 0.825 -8.122 -7.188 1.00 0.00 C ATOM 537 C PRO A 34 0.881 -8.794 -8.560 1.00 0.00 C ATOM 538 O PRO A 34 0.574 -9.978 -8.702 1.00 0.00 O ATOM 539 CB PRO A 34 -0.021 -8.947 -6.216 1.00 0.00 C ATOM 540 CG PRO A 34 -1.251 -8.147 -5.909 1.00 0.00 C ATOM 541 CD PRO A 34 -1.200 -6.870 -6.700 1.00 0.00 C ATOM 0 HA PRO A 34 1.865 -8.029 -6.876 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -0.287 -9.907 -6.657 1.00 0.00 H new ATOM 0 HB3 PRO A 34 0.538 -9.159 -5.304 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.146 -8.715 -6.164 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -1.305 -7.930 -4.842 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.936 -6.872 -7.504 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.416 -6.006 -6.072 1.00 0.00 H new ATOM 549 N SER A 35 1.266 -8.025 -9.562 1.00 0.00 N ATOM 550 CA SER A 35 1.456 -8.538 -10.902 1.00 0.00 C ATOM 551 C SER A 35 2.943 -8.755 -11.159 1.00 0.00 C ATOM 552 O SER A 35 3.746 -7.824 -11.050 1.00 0.00 O ATOM 553 CB SER A 35 0.868 -7.564 -11.923 1.00 0.00 C ATOM 554 OG SER A 35 -0.217 -6.834 -11.367 1.00 0.00 O ATOM 0 H SER A 35 1.455 -7.027 -9.467 1.00 0.00 H new ATOM 0 HA SER A 35 0.940 -9.493 -11.002 1.00 0.00 H new ATOM 0 HB2 SER A 35 1.641 -6.873 -12.258 1.00 0.00 H new ATOM 0 HB3 SER A 35 0.529 -8.114 -12.801 1.00 0.00 H new ATOM 0 HG SER A 35 -0.575 -6.217 -12.039 1.00 0.00 H new ATOM 560 N LEU A 36 3.312 -9.988 -11.460 1.00 0.00 N ATOM 561 CA LEU A 36 4.708 -10.327 -11.678 1.00 0.00 C ATOM 562 C LEU A 36 4.932 -10.739 -13.126 1.00 0.00 C ATOM 563 O LEU A 36 5.627 -11.747 -13.362 1.00 0.00 O ATOM 564 CB LEU A 36 5.136 -11.450 -10.729 1.00 0.00 C ATOM 565 CG LEU A 36 5.970 -10.999 -9.532 1.00 0.00 C ATOM 566 CD1 LEU A 36 5.146 -11.058 -8.254 1.00 0.00 C ATOM 567 CD2 LEU A 36 7.221 -11.851 -9.406 1.00 0.00 C ATOM 568 OXT LEU A 36 4.414 -10.047 -14.024 1.00 0.00 O ATOM 0 H LEU A 36 2.665 -10.771 -11.559 1.00 0.00 H new ATOM 0 HA LEU A 36 5.318 -9.447 -11.471 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.243 -11.955 -10.361 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.708 -12.186 -11.295 1.00 0.00 H new ATOM 0 HG LEU A 36 6.275 -9.965 -9.692 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.757 -10.733 -7.412 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.280 -10.402 -8.349 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.810 -12.081 -8.085 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.804 -11.516 -8.548 1.00 0.00 H new ATOM 0 HD22 LEU A 36 6.938 -12.895 -9.268 1.00 0.00 H new ATOM 0 HD23 LEU A 36 7.820 -11.754 -10.312 1.00 0.00 H new TER 580 LEU A 36