USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 288 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 9 THR OG1 : rot 71:sc= 0.055! USER MOD Set 1.2: A 23 ASN :FLIP amide:sc= 0.679 F(o=-1.4,f=0.73) USER MOD Set 2.1: A 22 ASN : amide:sc= -3.42! C(o=-5!,f=-17!) USER MOD Set 2.2: A 25 THR OG1 : rot 180:sc= -1.6 USER MOD Set 3.1: A 12 LYS NZ :NH3+ 142:sc= 0.0288 (180deg=0) USER MOD Set 3.2: A 18 THR OG1 : rot 180:sc= 0.0509 USER MOD Single : A 1 GLY N :NH3+ 135:sc= 0.0154 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.224 USER MOD Single : A 6 SER OG : rot 67:sc= 0.576 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -82:sc= 0.036 USER MOD Single : A 17 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.0691) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= -1.31 USER MOD Single : A 21 TYR OH : rot -64:sc= -3.01! USER MOD Single : A 28 SER OG : rot 180:sc= -0.209 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -164:sc= 1.08 (180deg=0.921) USER MOD Single : A 34 GLN : amide:sc= -0.561 K(o=-0.56,f=-2.1) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.377 -8.670 -15.539 1.00 0.00 N ATOM 2 CA GLY A 1 -10.009 -8.485 -14.107 1.00 0.00 C ATOM 3 C GLY A 1 -9.329 -7.137 -13.899 1.00 0.00 C ATOM 4 O GLY A 1 -8.527 -6.701 -14.725 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.112 -9.628 -15.845 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.403 -8.541 -15.653 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.873 -7.970 -16.120 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.902 -8.548 -13.485 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.343 -9.287 -13.790 1.00 0.00 H new ATOM 10 N ALA A 2 -9.654 -6.480 -12.789 1.00 0.00 N ATOM 11 CA ALA A 2 -9.077 -5.179 -12.469 1.00 0.00 C ATOM 12 C ALA A 2 -9.472 -4.757 -11.059 1.00 0.00 C ATOM 13 O ALA A 2 -10.657 -4.637 -10.747 1.00 0.00 O ATOM 14 CB ALA A 2 -9.550 -4.137 -13.478 1.00 0.00 C ATOM 0 H ALA A 2 -10.315 -6.829 -12.095 1.00 0.00 H new ATOM 0 HA ALA A 2 -7.991 -5.256 -12.519 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -9.115 -3.168 -13.232 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -9.237 -4.432 -14.479 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -10.637 -4.065 -13.444 1.00 0.00 H new ATOM 20 N THR A 3 -8.473 -4.535 -10.210 1.00 0.00 N ATOM 21 CA THR A 3 -8.718 -4.126 -8.824 1.00 0.00 C ATOM 22 C THR A 3 -9.726 -5.059 -8.167 1.00 0.00 C ATOM 23 O THR A 3 -10.522 -4.636 -7.328 1.00 0.00 O ATOM 24 CB THR A 3 -9.231 -2.689 -8.786 1.00 0.00 C ATOM 25 OG1 THR A 3 -9.125 -2.099 -10.071 1.00 0.00 O ATOM 26 CG2 THR A 3 -8.452 -1.861 -7.764 1.00 0.00 C ATOM 0 H THR A 3 -7.487 -4.630 -10.453 1.00 0.00 H new ATOM 0 HA THR A 3 -7.780 -4.182 -8.272 1.00 0.00 H new ATOM 0 HB THR A 3 -10.279 -2.707 -8.487 1.00 0.00 H new ATOM 0 HG1 THR A 3 -9.458 -1.178 -10.037 1.00 0.00 H new ATOM 0 HG21 THR A 3 -8.835 -0.841 -7.755 1.00 0.00 H new ATOM 0 HG22 THR A 3 -8.569 -2.302 -6.774 1.00 0.00 H new ATOM 0 HG23 THR A 3 -7.396 -1.850 -8.034 1.00 0.00 H new ATOM 34 N ALA A 4 -9.682 -6.332 -8.547 1.00 0.00 N ATOM 35 CA ALA A 4 -10.588 -7.330 -7.985 1.00 0.00 C ATOM 36 C ALA A 4 -9.972 -7.936 -6.732 1.00 0.00 C ATOM 37 O ALA A 4 -9.792 -9.149 -6.642 1.00 0.00 O ATOM 38 CB ALA A 4 -10.877 -8.429 -9.007 1.00 0.00 C ATOM 0 H ALA A 4 -9.030 -6.697 -9.241 1.00 0.00 H new ATOM 0 HA ALA A 4 -11.528 -6.842 -7.726 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -11.554 -9.163 -8.570 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -11.339 -7.991 -9.892 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -9.944 -8.918 -9.289 1.00 0.00 H new ATOM 44 N VAL A 5 -9.636 -7.074 -5.773 1.00 0.00 N ATOM 45 CA VAL A 5 -9.024 -7.495 -4.516 1.00 0.00 C ATOM 46 C VAL A 5 -7.920 -8.517 -4.766 1.00 0.00 C ATOM 47 O VAL A 5 -8.142 -9.726 -4.711 1.00 0.00 O ATOM 48 CB VAL A 5 -10.087 -8.053 -3.559 1.00 0.00 C ATOM 49 CG1 VAL A 5 -10.942 -9.123 -4.235 1.00 0.00 C ATOM 50 CG2 VAL A 5 -9.438 -8.610 -2.293 1.00 0.00 C ATOM 0 H VAL A 5 -9.780 -6.067 -5.846 1.00 0.00 H new ATOM 0 HA VAL A 5 -8.570 -6.623 -4.046 1.00 0.00 H new ATOM 0 HB VAL A 5 -10.742 -7.228 -3.280 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -11.684 -9.496 -3.529 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -11.448 -8.692 -5.099 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -10.305 -9.946 -4.560 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -10.210 -9.000 -1.630 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -8.750 -9.412 -2.560 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -8.890 -7.816 -1.785 1.00 0.00 H new ATOM 60 N SER A 6 -6.723 -8.009 -5.040 1.00 0.00 N ATOM 61 CA SER A 6 -5.559 -8.851 -5.305 1.00 0.00 C ATOM 62 C SER A 6 -4.406 -7.993 -5.809 1.00 0.00 C ATOM 63 O SER A 6 -4.493 -6.767 -5.800 1.00 0.00 O ATOM 64 CB SER A 6 -5.906 -9.921 -6.338 1.00 0.00 C ATOM 65 OG SER A 6 -6.063 -11.185 -5.713 1.00 0.00 O ATOM 0 H SER A 6 -6.532 -7.008 -5.085 1.00 0.00 H new ATOM 0 HA SER A 6 -5.260 -9.343 -4.380 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.825 -9.649 -6.857 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.120 -9.976 -7.091 1.00 0.00 H new ATOM 0 HG SER A 6 -6.854 -11.168 -5.135 1.00 0.00 H new ATOM 71 N GLU A 7 -3.331 -8.639 -6.247 1.00 0.00 N ATOM 72 CA GLU A 7 -2.160 -7.930 -6.752 1.00 0.00 C ATOM 73 C GLU A 7 -1.475 -7.144 -5.639 1.00 0.00 C ATOM 74 O GLU A 7 -0.740 -6.192 -5.901 1.00 0.00 O ATOM 75 CB GLU A 7 -2.566 -6.986 -7.879 1.00 0.00 C ATOM 76 CG GLU A 7 -2.321 -7.617 -9.247 1.00 0.00 C ATOM 77 CD GLU A 7 -3.137 -6.896 -10.313 1.00 0.00 C ATOM 78 OE1 GLU A 7 -3.607 -5.770 -10.045 1.00 0.00 O ATOM 79 OE2 GLU A 7 -3.304 -7.458 -11.416 1.00 0.00 O ATOM 0 H GLU A 7 -3.246 -9.655 -6.263 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.455 -8.668 -7.135 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.620 -6.729 -7.779 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.002 -6.057 -7.799 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.261 -7.566 -9.494 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.593 -8.672 -9.223 1.00 0.00 H new ATOM 86 N TRP A 8 -1.725 -7.544 -4.398 1.00 0.00 N ATOM 87 CA TRP A 8 -1.141 -6.876 -3.239 1.00 0.00 C ATOM 88 C TRP A 8 -0.835 -7.888 -2.137 1.00 0.00 C ATOM 89 O TRP A 8 -1.653 -8.758 -1.839 1.00 0.00 O ATOM 90 CB TRP A 8 -2.113 -5.827 -2.724 1.00 0.00 C ATOM 91 CG TRP A 8 -2.122 -4.598 -3.577 1.00 0.00 C ATOM 92 CD1 TRP A 8 -2.993 -4.303 -4.588 1.00 0.00 C ATOM 93 CD2 TRP A 8 -1.199 -3.500 -3.501 1.00 0.00 C ATOM 94 NE1 TRP A 8 -2.657 -3.086 -5.116 1.00 0.00 N ATOM 95 CE2 TRP A 8 -1.569 -2.570 -4.480 1.00 0.00 C ATOM 96 CE3 TRP A 8 -0.102 -3.216 -2.696 1.00 0.00 C ATOM 97 CZ2 TRP A 8 -0.875 -1.384 -4.666 1.00 0.00 C ATOM 98 CZ3 TRP A 8 0.599 -2.038 -2.876 1.00 0.00 C ATOM 99 CH2 TRP A 8 0.217 -1.126 -3.852 1.00 0.00 C ATOM 0 H TRP A 8 -2.331 -8.331 -4.167 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.208 -6.397 -3.535 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -3.117 -6.250 -2.689 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -1.845 -5.556 -1.703 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -3.811 -4.927 -4.916 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -3.153 -2.628 -5.881 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.202 -3.915 -1.931 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.178 -0.679 -5.426 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.453 -1.824 -2.251 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.775 -0.210 -3.977 1.00 0.00 H new ATOM 110 N THR A 9 0.344 -7.767 -1.532 1.00 0.00 N ATOM 111 CA THR A 9 0.755 -8.670 -0.459 1.00 0.00 C ATOM 112 C THR A 9 0.983 -7.887 0.826 1.00 0.00 C ATOM 113 O THR A 9 1.475 -6.763 0.791 1.00 0.00 O ATOM 114 CB THR A 9 2.035 -9.399 -0.846 1.00 0.00 C ATOM 115 OG1 THR A 9 2.254 -9.288 -2.244 1.00 0.00 O ATOM 116 CG2 THR A 9 1.969 -10.868 -0.442 1.00 0.00 C ATOM 0 H THR A 9 1.033 -7.052 -1.766 1.00 0.00 H new ATOM 0 HA THR A 9 -0.038 -9.401 -0.298 1.00 0.00 H new ATOM 0 HB THR A 9 2.866 -8.936 -0.315 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.507 -8.367 -2.463 1.00 0.00 H new ATOM 0 HG21 THR A 9 2.895 -11.366 -0.729 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.836 -10.943 0.637 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.128 -11.346 -0.945 1.00 0.00 H new ATOM 124 N GLU A 10 0.622 -8.484 1.959 1.00 0.00 N ATOM 125 CA GLU A 10 0.786 -7.832 3.256 1.00 0.00 C ATOM 126 C GLU A 10 2.122 -8.200 3.890 1.00 0.00 C ATOM 127 O GLU A 10 2.632 -9.303 3.698 1.00 0.00 O ATOM 128 CB GLU A 10 -0.353 -8.235 4.189 1.00 0.00 C ATOM 129 CG GLU A 10 -1.698 -8.208 3.468 1.00 0.00 C ATOM 130 CD GLU A 10 -2.820 -8.557 4.438 1.00 0.00 C ATOM 131 OE1 GLU A 10 -2.726 -9.614 5.098 1.00 0.00 O ATOM 132 OE2 GLU A 10 -3.788 -7.777 4.534 1.00 0.00 O ATOM 0 H GLU A 10 0.214 -9.418 2.006 1.00 0.00 H new ATOM 0 HA GLU A 10 0.765 -6.754 3.098 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.168 -9.235 4.581 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.383 -7.559 5.043 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.870 -7.220 3.041 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.690 -8.916 2.640 1.00 0.00 H new ATOM 139 N TYR A 11 2.679 -7.260 4.650 1.00 0.00 N ATOM 140 CA TYR A 11 3.956 -7.464 5.325 1.00 0.00 C ATOM 141 C TYR A 11 3.950 -6.772 6.684 1.00 0.00 C ATOM 142 O TYR A 11 3.359 -5.703 6.841 1.00 0.00 O ATOM 143 CB TYR A 11 5.084 -6.915 4.464 1.00 0.00 C ATOM 144 CG TYR A 11 5.545 -7.904 3.427 1.00 0.00 C ATOM 145 CD1 TYR A 11 6.542 -8.814 3.732 1.00 0.00 C ATOM 146 CD2 TYR A 11 4.967 -7.908 2.172 1.00 0.00 C ATOM 147 CE1 TYR A 11 6.957 -9.727 2.781 1.00 0.00 C ATOM 148 CE2 TYR A 11 5.385 -8.821 1.220 1.00 0.00 C ATOM 149 CZ TYR A 11 6.378 -9.727 1.528 1.00 0.00 C ATOM 150 OH TYR A 11 6.793 -10.636 0.582 1.00 0.00 O ATOM 0 H TYR A 11 2.262 -6.344 4.814 1.00 0.00 H new ATOM 0 HA TYR A 11 4.110 -8.532 5.479 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.750 -6.003 3.970 1.00 0.00 H new ATOM 0 HB3 TYR A 11 5.925 -6.642 5.102 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.995 -8.811 4.712 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.189 -7.198 1.934 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.733 -10.439 3.018 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.935 -8.824 0.238 1.00 0.00 H new ATOM 0 HH TYR A 11 6.284 -10.503 -0.245 1.00 0.00 H new ATOM 160 N LYS A 12 4.607 -7.385 7.664 1.00 0.00 N ATOM 161 CA LYS A 12 4.672 -6.824 9.010 1.00 0.00 C ATOM 162 C LYS A 12 6.067 -6.285 9.304 1.00 0.00 C ATOM 163 O LYS A 12 7.064 -6.986 9.130 1.00 0.00 O ATOM 164 CB LYS A 12 4.305 -7.892 10.037 1.00 0.00 C ATOM 165 CG LYS A 12 3.423 -7.318 11.142 1.00 0.00 C ATOM 166 CD LYS A 12 1.941 -7.446 10.799 1.00 0.00 C ATOM 167 CE LYS A 12 1.168 -8.108 11.936 1.00 0.00 C ATOM 168 NZ LYS A 12 0.005 -7.275 12.357 1.00 0.00 N ATOM 0 H LYS A 12 5.102 -8.270 7.552 1.00 0.00 H new ATOM 0 HA LYS A 12 3.961 -6.000 9.074 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.784 -8.712 9.542 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.213 -8.308 10.473 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.627 -7.837 12.078 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.672 -6.268 11.299 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.525 -6.459 10.599 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.825 -8.032 9.887 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.818 -9.090 11.618 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.832 -8.266 12.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.800 -7.893 12.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.263 -6.718 13.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.260 -6.633 11.583 1.00 0.00 H new ATOM 182 N THR A 13 6.131 -5.034 9.753 1.00 0.00 N ATOM 183 CA THR A 13 7.401 -4.396 10.077 1.00 0.00 C ATOM 184 C THR A 13 7.699 -4.532 11.561 1.00 0.00 C ATOM 185 O THR A 13 6.809 -4.826 12.360 1.00 0.00 O ATOM 186 CB THR A 13 7.353 -2.918 9.702 1.00 0.00 C ATOM 187 OG1 THR A 13 6.026 -2.431 9.825 1.00 0.00 O ATOM 188 CG2 THR A 13 7.858 -2.704 8.281 1.00 0.00 C ATOM 0 H THR A 13 5.314 -4.441 9.901 1.00 0.00 H new ATOM 0 HA THR A 13 8.190 -4.889 9.509 1.00 0.00 H new ATOM 0 HB THR A 13 8.002 -2.368 10.383 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.517 -2.660 9.019 1.00 0.00 H new ATOM 0 HG21 THR A 13 7.815 -1.643 8.035 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.888 -3.052 8.205 1.00 0.00 H new ATOM 0 HG23 THR A 13 7.233 -3.263 7.585 1.00 0.00 H new ATOM 196 N ALA A 14 8.953 -4.302 11.928 1.00 0.00 N ATOM 197 CA ALA A 14 9.370 -4.384 13.322 1.00 0.00 C ATOM 198 C ALA A 14 8.586 -3.381 14.158 1.00 0.00 C ATOM 199 O ALA A 14 8.376 -3.583 15.354 1.00 0.00 O ATOM 200 CB ALA A 14 10.864 -4.095 13.431 1.00 0.00 C ATOM 0 H ALA A 14 9.700 -4.057 11.279 1.00 0.00 H new ATOM 0 HA ALA A 14 9.172 -5.389 13.695 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.171 -4.157 14.475 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.420 -4.827 12.845 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.070 -3.094 13.051 1.00 0.00 H new ATOM 206 N ASP A 15 8.158 -2.297 13.516 1.00 0.00 N ATOM 207 CA ASP A 15 7.396 -1.251 14.189 1.00 0.00 C ATOM 208 C ASP A 15 6.043 -1.783 14.651 1.00 0.00 C ATOM 209 O ASP A 15 5.444 -1.250 15.584 1.00 0.00 O ATOM 210 CB ASP A 15 7.200 -0.068 13.244 1.00 0.00 C ATOM 211 CG ASP A 15 8.511 0.686 13.068 1.00 0.00 C ATOM 212 OD1 ASP A 15 9.581 0.048 13.163 1.00 0.00 O ATOM 213 OD2 ASP A 15 8.468 1.911 12.836 1.00 0.00 O ATOM 0 H ASP A 15 8.328 -2.121 12.526 1.00 0.00 H new ATOM 0 HA ASP A 15 7.952 -0.922 15.067 1.00 0.00 H new ATOM 0 HB2 ASP A 15 6.842 -0.421 12.277 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.437 0.602 13.641 1.00 0.00 H new ATOM 218 N GLY A 16 5.563 -2.838 13.995 1.00 0.00 N ATOM 219 CA GLY A 16 4.280 -3.437 14.349 1.00 0.00 C ATOM 220 C GLY A 16 3.175 -2.949 13.421 1.00 0.00 C ATOM 221 O GLY A 16 2.017 -2.843 13.824 1.00 0.00 O ATOM 0 H GLY A 16 6.042 -3.294 13.218 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.354 -4.523 14.293 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.030 -3.187 15.380 1.00 0.00 H new ATOM 225 N LYS A 17 3.535 -2.660 12.174 1.00 0.00 N ATOM 226 CA LYS A 17 2.567 -2.188 11.191 1.00 0.00 C ATOM 227 C LYS A 17 2.462 -3.175 10.036 1.00 0.00 C ATOM 228 O LYS A 17 3.438 -3.834 9.676 1.00 0.00 O ATOM 229 CB LYS A 17 2.969 -0.815 10.657 1.00 0.00 C ATOM 230 CG LYS A 17 1.944 0.246 11.047 1.00 0.00 C ATOM 231 CD LYS A 17 1.239 0.825 9.818 1.00 0.00 C ATOM 232 CE LYS A 17 -0.147 0.211 9.626 1.00 0.00 C ATOM 233 NZ LYS A 17 -1.107 0.711 10.652 1.00 0.00 N ATOM 0 H LYS A 17 4.488 -2.744 11.821 1.00 0.00 H new ATOM 0 HA LYS A 17 1.597 -2.106 11.681 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.948 -0.541 11.049 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.060 -0.856 9.572 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.205 -0.190 11.719 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.439 1.048 11.595 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.148 1.906 9.925 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.845 0.643 8.930 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.519 0.451 8.630 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.078 -0.875 9.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.079 0.487 10.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.909 0.254 11.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -1.004 1.741 10.751 1.00 0.00 H new ATOM 247 N THR A 18 1.273 -3.264 9.453 1.00 0.00 N ATOM 248 CA THR A 18 1.036 -4.160 8.329 1.00 0.00 C ATOM 249 C THR A 18 0.898 -3.352 7.047 1.00 0.00 C ATOM 250 O THR A 18 -0.151 -2.762 6.785 1.00 0.00 O ATOM 251 CB THR A 18 -0.227 -4.983 8.570 1.00 0.00 C ATOM 252 OG1 THR A 18 -0.482 -5.083 9.963 1.00 0.00 O ATOM 253 CG2 THR A 18 -0.093 -6.374 7.960 1.00 0.00 C ATOM 0 H THR A 18 0.456 -2.725 9.741 1.00 0.00 H new ATOM 0 HA THR A 18 1.882 -4.840 8.232 1.00 0.00 H new ATOM 0 HB THR A 18 -1.064 -4.478 8.088 1.00 0.00 H new ATOM 0 HG1 THR A 18 -1.295 -5.611 10.110 1.00 0.00 H new ATOM 0 HG21 THR A 18 -1.005 -6.942 8.145 1.00 0.00 H new ATOM 0 HG22 THR A 18 0.069 -6.286 6.886 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.753 -6.890 8.413 1.00 0.00 H new ATOM 261 N TYR A 19 1.958 -3.332 6.248 1.00 0.00 N ATOM 262 CA TYR A 19 1.944 -2.594 4.989 1.00 0.00 C ATOM 263 C TYR A 19 1.663 -3.542 3.837 1.00 0.00 C ATOM 264 O TYR A 19 1.485 -4.742 4.045 1.00 0.00 O ATOM 265 CB TYR A 19 3.257 -1.839 4.769 1.00 0.00 C ATOM 266 CG TYR A 19 4.494 -2.697 4.809 1.00 0.00 C ATOM 267 CD1 TYR A 19 4.986 -3.150 6.018 1.00 0.00 C ATOM 268 CD2 TYR A 19 5.147 -3.019 3.636 1.00 0.00 C ATOM 269 CE1 TYR A 19 6.130 -3.926 6.056 1.00 0.00 C ATOM 270 CE2 TYR A 19 6.293 -3.795 3.671 1.00 0.00 C ATOM 271 CZ TYR A 19 6.778 -4.246 4.881 1.00 0.00 C ATOM 272 OH TYR A 19 7.916 -5.018 4.917 1.00 0.00 O ATOM 0 H TYR A 19 2.834 -3.815 6.447 1.00 0.00 H new ATOM 0 HA TYR A 19 1.148 -1.851 5.036 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.213 -1.335 3.803 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.345 -1.063 5.530 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.476 -2.897 6.936 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.764 -2.665 2.690 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.514 -4.280 7.001 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.805 -4.046 2.754 1.00 0.00 H new ATOM 0 HH TYR A 19 8.249 -5.153 4.005 1.00 0.00 H new ATOM 282 N TYR A 20 1.590 -3.004 2.627 1.00 0.00 N ATOM 283 CA TYR A 20 1.290 -3.831 1.463 1.00 0.00 C ATOM 284 C TYR A 20 2.305 -3.614 0.348 1.00 0.00 C ATOM 285 O TYR A 20 2.943 -2.561 0.273 1.00 0.00 O ATOM 286 CB TYR A 20 -0.125 -3.524 0.979 1.00 0.00 C ATOM 287 CG TYR A 20 -1.092 -3.433 2.128 1.00 0.00 C ATOM 288 CD1 TYR A 20 -1.451 -4.578 2.812 1.00 0.00 C ATOM 289 CD2 TYR A 20 -1.595 -2.206 2.520 1.00 0.00 C ATOM 290 CE1 TYR A 20 -2.314 -4.499 3.893 1.00 0.00 C ATOM 291 CE2 TYR A 20 -2.461 -2.126 3.599 1.00 0.00 C ATOM 292 CZ TYR A 20 -2.813 -3.272 4.283 1.00 0.00 C ATOM 293 OH TYR A 20 -3.668 -3.193 5.357 1.00 0.00 O ATOM 0 H TYR A 20 1.732 -2.014 2.426 1.00 0.00 H new ATOM 0 HA TYR A 20 1.353 -4.880 1.752 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.126 -2.585 0.426 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.451 -4.301 0.288 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.059 -5.536 2.504 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.313 -1.311 1.986 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.595 -5.394 4.429 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.859 -1.170 3.904 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.927 -2.259 5.501 1.00 0.00 H new ATOM 303 N TYR A 21 2.453 -4.617 -0.520 1.00 0.00 N ATOM 304 CA TYR A 21 3.396 -4.534 -1.627 1.00 0.00 C ATOM 305 C TYR A 21 2.776 -5.111 -2.892 1.00 0.00 C ATOM 306 O TYR A 21 2.557 -6.317 -2.992 1.00 0.00 O ATOM 307 CB TYR A 21 4.685 -5.297 -1.275 1.00 0.00 C ATOM 308 CG TYR A 21 5.561 -5.617 -2.474 1.00 0.00 C ATOM 309 CD1 TYR A 21 5.290 -6.729 -3.257 1.00 0.00 C ATOM 310 CD2 TYR A 21 6.634 -4.799 -2.793 1.00 0.00 C ATOM 311 CE1 TYR A 21 6.087 -7.023 -4.351 1.00 0.00 C ATOM 312 CE2 TYR A 21 7.431 -5.096 -3.889 1.00 0.00 C ATOM 313 CZ TYR A 21 7.153 -6.206 -4.661 1.00 0.00 C ATOM 314 OH TYR A 21 7.944 -6.499 -5.750 1.00 0.00 O ATOM 0 H TYR A 21 1.931 -5.492 -0.474 1.00 0.00 H new ATOM 0 HA TYR A 21 3.640 -3.487 -1.804 1.00 0.00 H new ATOM 0 HB2 TYR A 21 5.262 -4.706 -0.564 1.00 0.00 H new ATOM 0 HB3 TYR A 21 4.419 -6.228 -0.774 1.00 0.00 H new ATOM 0 HD1 TYR A 21 4.454 -7.368 -3.013 1.00 0.00 H new ATOM 0 HD2 TYR A 21 6.849 -3.931 -2.188 1.00 0.00 H new ATOM 0 HE1 TYR A 21 5.874 -7.890 -4.959 1.00 0.00 H new ATOM 0 HE2 TYR A 21 8.268 -4.460 -4.138 1.00 0.00 H new ATOM 0 HH TYR A 21 8.399 -7.355 -5.603 1.00 0.00 H new ATOM 324 N ASN A 22 2.534 -4.251 -3.872 1.00 0.00 N ATOM 325 CA ASN A 22 1.988 -4.706 -5.136 1.00 0.00 C ATOM 326 C ASN A 22 3.079 -5.468 -5.860 1.00 0.00 C ATOM 327 O ASN A 22 4.160 -4.932 -6.083 1.00 0.00 O ATOM 328 CB ASN A 22 1.522 -3.525 -5.980 1.00 0.00 C ATOM 329 CG ASN A 22 0.870 -4.022 -7.264 1.00 0.00 C ATOM 330 OD1 ASN A 22 1.524 -4.636 -8.107 1.00 0.00 O ATOM 331 ND2 ASN A 22 -0.423 -3.758 -7.414 1.00 0.00 N ATOM 0 H ASN A 22 2.706 -3.247 -3.815 1.00 0.00 H new ATOM 0 HA ASN A 22 1.123 -5.346 -4.961 1.00 0.00 H new ATOM 0 HB2 ASN A 22 0.813 -2.921 -5.414 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.369 -2.882 -6.219 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -0.913 -4.067 -8.254 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -0.926 -3.246 -6.690 1.00 0.00 H new ATOM 338 N ASN A 23 2.813 -6.721 -6.191 1.00 0.00 N ATOM 339 CA ASN A 23 3.801 -7.559 -6.862 1.00 0.00 C ATOM 340 C ASN A 23 3.842 -7.251 -8.344 1.00 0.00 C ATOM 341 O ASN A 23 4.885 -6.898 -8.891 1.00 0.00 O ATOM 342 CB ASN A 23 3.487 -9.043 -6.672 1.00 0.00 C ATOM 343 CG ASN A 23 2.800 -9.302 -5.339 1.00 0.00 C ATOM 344 OD1 ASN A 23 1.477 -9.203 -5.338 1.00 0.00 O flip ATOM 345 ND2 ASN A 23 3.451 -9.587 -4.334 1.00 0.00 N flip ATOM 0 H ASN A 23 1.922 -7.183 -6.007 1.00 0.00 H new ATOM 0 HA ASN A 23 4.771 -7.340 -6.415 1.00 0.00 H new ATOM 0 HB2 ASN A 23 2.848 -9.388 -7.485 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.410 -9.621 -6.725 1.00 0.00 H new ATOM 0 HD21 ASN A 23 4.468 -9.651 -4.386 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.974 -9.759 -3.449 1.00 0.00 H new ATOM 352 N ARG A 24 2.695 -7.403 -8.995 1.00 0.00 N ATOM 353 CA ARG A 24 2.585 -7.158 -10.427 1.00 0.00 C ATOM 354 C ARG A 24 3.281 -5.856 -10.812 1.00 0.00 C ATOM 355 O ARG A 24 3.763 -5.704 -11.935 1.00 0.00 O ATOM 356 CB ARG A 24 1.115 -7.091 -10.830 1.00 0.00 C ATOM 357 CG ARG A 24 0.646 -8.408 -11.439 1.00 0.00 C ATOM 358 CD ARG A 24 0.628 -9.525 -10.397 1.00 0.00 C ATOM 359 NE ARG A 24 1.503 -10.618 -10.812 1.00 0.00 N ATOM 360 CZ ARG A 24 2.027 -11.465 -9.932 1.00 0.00 C ATOM 361 NH1 ARG A 24 1.252 -12.061 -9.036 1.00 0.00 N ATOM 362 NH2 ARG A 24 3.329 -11.718 -9.949 1.00 0.00 N ATOM 0 H ARG A 24 1.825 -7.696 -8.551 1.00 0.00 H new ATOM 0 HA ARG A 24 3.072 -7.980 -10.953 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.507 -6.855 -9.957 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.969 -6.284 -11.548 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.352 -8.282 -11.858 1.00 0.00 H new ATOM 0 HG3 ARG A 24 1.305 -8.686 -12.262 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.953 -9.137 -9.432 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.389 -9.894 -10.267 1.00 0.00 H new ATOM 0 HE ARG A 24 1.717 -10.734 -11.802 1.00 0.00 H new ATOM 0 HH11 ARG A 24 0.250 -11.870 -9.021 1.00 0.00 H new ATOM 0 HH12 ARG A 24 1.658 -12.710 -8.362 1.00 0.00 H new ATOM 0 HH21 ARG A 24 3.928 -11.262 -10.637 1.00 0.00 H new ATOM 0 HH22 ARG A 24 3.731 -12.368 -9.274 1.00 0.00 H new ATOM 376 N THR A 25 3.316 -4.916 -9.874 1.00 0.00 N ATOM 377 CA THR A 25 3.935 -3.618 -10.106 1.00 0.00 C ATOM 378 C THR A 25 5.188 -3.445 -9.258 1.00 0.00 C ATOM 379 O THR A 25 6.056 -2.633 -9.578 1.00 0.00 O ATOM 380 CB THR A 25 2.933 -2.517 -9.776 1.00 0.00 C ATOM 381 OG1 THR A 25 2.870 -2.327 -8.371 1.00 0.00 O ATOM 382 CG2 THR A 25 1.541 -2.859 -10.320 1.00 0.00 C ATOM 0 H THR A 25 2.920 -5.031 -8.941 1.00 0.00 H new ATOM 0 HA THR A 25 4.226 -3.556 -11.154 1.00 0.00 H new ATOM 0 HB THR A 25 3.268 -1.595 -10.252 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.226 -1.618 -8.165 1.00 0.00 H new ATOM 0 HG21 THR A 25 0.846 -2.057 -10.071 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.591 -2.972 -11.403 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.195 -3.791 -9.874 1.00 0.00 H new ATOM 390 N LEU A 26 5.274 -4.206 -8.176 1.00 0.00 N ATOM 391 CA LEU A 26 6.416 -4.141 -7.270 1.00 0.00 C ATOM 392 C LEU A 26 6.471 -2.784 -6.587 1.00 0.00 C ATOM 393 O LEU A 26 7.528 -2.158 -6.508 1.00 0.00 O ATOM 394 CB LEU A 26 7.708 -4.411 -8.032 1.00 0.00 C ATOM 395 CG LEU A 26 7.702 -5.824 -8.597 1.00 0.00 C ATOM 396 CD1 LEU A 26 7.365 -5.804 -10.079 1.00 0.00 C ATOM 397 CD2 LEU A 26 9.046 -6.507 -8.353 1.00 0.00 C ATOM 0 H LEU A 26 4.561 -4.882 -7.901 1.00 0.00 H new ATOM 0 HA LEU A 26 6.300 -4.907 -6.503 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.819 -3.689 -8.841 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.563 -4.281 -7.369 1.00 0.00 H new ATOM 0 HG LEU A 26 6.933 -6.398 -8.081 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.365 -6.823 -10.466 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.379 -5.362 -10.222 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.109 -5.213 -10.613 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.021 -7.516 -8.764 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.838 -5.936 -8.839 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.240 -6.557 -7.281 1.00 0.00 H new ATOM 409 N GLU A 27 5.324 -2.340 -6.088 1.00 0.00 N ATOM 410 CA GLU A 27 5.232 -1.055 -5.400 1.00 0.00 C ATOM 411 C GLU A 27 4.693 -1.244 -3.986 1.00 0.00 C ATOM 412 O GLU A 27 3.621 -1.814 -3.793 1.00 0.00 O ATOM 413 CB GLU A 27 4.323 -0.107 -6.177 1.00 0.00 C ATOM 414 CG GLU A 27 4.195 1.238 -5.466 1.00 0.00 C ATOM 415 CD GLU A 27 3.155 2.107 -6.160 1.00 0.00 C ATOM 416 OE1 GLU A 27 3.303 2.358 -7.374 1.00 0.00 O ATOM 417 OE2 GLU A 27 2.194 2.536 -5.487 1.00 0.00 O ATOM 0 H GLU A 27 4.443 -2.850 -6.146 1.00 0.00 H new ATOM 0 HA GLU A 27 6.231 -0.624 -5.340 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.723 0.045 -7.180 1.00 0.00 H new ATOM 0 HB3 GLU A 27 3.337 -0.556 -6.292 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.911 1.081 -4.425 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.159 1.747 -5.461 1.00 0.00 H new ATOM 424 N SER A 28 5.446 -0.760 -3.002 1.00 0.00 N ATOM 425 CA SER A 28 5.044 -0.873 -1.601 1.00 0.00 C ATOM 426 C SER A 28 4.314 0.387 -1.157 1.00 0.00 C ATOM 427 O SER A 28 4.468 1.448 -1.763 1.00 0.00 O ATOM 428 CB SER A 28 6.274 -1.099 -0.725 1.00 0.00 C ATOM 429 OG SER A 28 6.482 -2.485 -0.507 1.00 0.00 O ATOM 0 H SER A 28 6.337 -0.286 -3.148 1.00 0.00 H new ATOM 0 HA SER A 28 4.369 -1.723 -1.497 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.152 -0.664 -1.202 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.146 -0.590 0.230 1.00 0.00 H new ATOM 0 HG SER A 28 7.275 -2.612 0.055 1.00 0.00 H new ATOM 435 N THR A 29 3.518 0.268 -0.098 1.00 0.00 N ATOM 436 CA THR A 29 2.764 1.408 0.419 1.00 0.00 C ATOM 437 C THR A 29 2.243 1.126 1.822 1.00 0.00 C ATOM 438 O THR A 29 2.030 -0.030 2.201 1.00 0.00 O ATOM 439 CB THR A 29 1.597 1.730 -0.509 1.00 0.00 C ATOM 440 OG1 THR A 29 0.945 2.913 -0.074 1.00 0.00 O ATOM 441 CG2 THR A 29 0.603 0.572 -0.554 1.00 0.00 C ATOM 0 H THR A 29 3.378 -0.601 0.417 1.00 0.00 H new ATOM 0 HA THR A 29 3.436 2.265 0.466 1.00 0.00 H new ATOM 0 HB THR A 29 1.989 1.884 -1.514 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.198 3.115 -0.675 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.220 0.825 -1.222 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.105 -0.324 -0.919 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.214 0.387 0.447 1.00 0.00 H new ATOM 449 N TRP A 30 2.038 2.194 2.587 1.00 0.00 N ATOM 450 CA TRP A 30 1.540 2.088 3.951 1.00 0.00 C ATOM 451 C TRP A 30 0.021 2.146 3.958 1.00 0.00 C ATOM 452 O TRP A 30 -0.634 1.498 4.775 1.00 0.00 O ATOM 453 CB TRP A 30 2.114 3.225 4.783 1.00 0.00 C ATOM 454 CG TRP A 30 3.573 3.041 5.056 1.00 0.00 C ATOM 455 CD1 TRP A 30 4.607 3.777 4.545 1.00 0.00 C ATOM 456 CD2 TRP A 30 4.167 2.036 5.900 1.00 0.00 C ATOM 457 NE1 TRP A 30 5.783 3.276 5.031 1.00 0.00 N ATOM 458 CE2 TRP A 30 5.554 2.218 5.857 1.00 0.00 C ATOM 459 CE3 TRP A 30 3.657 1.003 6.686 1.00 0.00 C ATOM 460 CZ2 TRP A 30 6.424 1.406 6.566 1.00 0.00 C ATOM 461 CZ3 TRP A 30 4.521 0.185 7.398 1.00 0.00 C ATOM 462 CH2 TRP A 30 5.893 0.384 7.338 1.00 0.00 C ATOM 0 H TRP A 30 2.212 3.151 2.280 1.00 0.00 H new ATOM 0 HA TRP A 30 1.851 1.135 4.379 1.00 0.00 H new ATOM 0 HB2 TRP A 30 1.959 4.169 4.261 1.00 0.00 H new ATOM 0 HB3 TRP A 30 1.574 3.291 5.728 1.00 0.00 H new ATOM 0 HD1 TRP A 30 4.510 4.615 3.870 1.00 0.00 H new ATOM 0 HE1 TRP A 30 6.707 3.645 4.805 1.00 0.00 H new ATOM 0 HE3 TRP A 30 2.591 0.840 6.740 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 7.491 1.565 6.519 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 4.122 -0.614 8.005 1.00 0.00 H new ATOM 0 HH2 TRP A 30 6.553 -0.263 7.897 1.00 0.00 H new ATOM 473 N GLU A 31 -0.534 2.923 3.036 1.00 0.00 N ATOM 474 CA GLU A 31 -1.981 3.065 2.924 1.00 0.00 C ATOM 475 C GLU A 31 -2.548 1.946 2.064 1.00 0.00 C ATOM 476 O GLU A 31 -2.012 1.638 0.998 1.00 0.00 O ATOM 477 CB GLU A 31 -2.325 4.421 2.314 1.00 0.00 C ATOM 478 CG GLU A 31 -2.342 5.516 3.375 1.00 0.00 C ATOM 479 CD GLU A 31 -3.636 5.457 4.174 1.00 0.00 C ATOM 480 OE1 GLU A 31 -4.252 4.371 4.230 1.00 0.00 O ATOM 481 OE2 GLU A 31 -4.034 6.496 4.743 1.00 0.00 O ATOM 0 H GLU A 31 -0.004 3.465 2.354 1.00 0.00 H new ATOM 0 HA GLU A 31 -2.422 3.003 3.919 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -1.597 4.670 1.542 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.299 4.367 1.828 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -1.489 5.398 4.043 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -2.243 6.493 2.901 1.00 0.00 H new ATOM 488 N LYS A 32 -3.635 1.335 2.526 1.00 0.00 N ATOM 489 CA LYS A 32 -4.266 0.247 1.787 1.00 0.00 C ATOM 490 C LYS A 32 -4.990 0.806 0.564 1.00 0.00 C ATOM 491 O LYS A 32 -5.556 1.897 0.616 1.00 0.00 O ATOM 492 CB LYS A 32 -5.243 -0.504 2.692 1.00 0.00 C ATOM 493 CG LYS A 32 -5.850 -1.722 1.980 1.00 0.00 C ATOM 494 CD LYS A 32 -6.866 -2.431 2.872 1.00 0.00 C ATOM 495 CE LYS A 32 -6.204 -2.988 4.128 1.00 0.00 C ATOM 496 NZ LYS A 32 -7.078 -3.988 4.803 1.00 0.00 N ATOM 0 H LYS A 32 -4.095 1.573 3.404 1.00 0.00 H new ATOM 0 HA LYS A 32 -3.500 -0.452 1.452 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.727 -0.830 3.595 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -6.040 0.170 3.006 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -6.333 -1.404 1.056 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.058 -2.417 1.703 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -7.656 -1.734 3.153 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -7.338 -3.241 2.317 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -5.253 -3.452 3.865 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -5.982 -2.173 4.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -6.739 -4.146 5.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -8.055 -3.632 4.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -7.051 -4.884 4.276 1.00 0.00 H new ATOM 510 N PRO A 33 -4.967 0.071 -0.561 1.00 0.00 N ATOM 511 CA PRO A 33 -5.606 0.503 -1.806 1.00 0.00 C ATOM 512 C PRO A 33 -7.084 0.143 -1.880 1.00 0.00 C ATOM 513 O PRO A 33 -7.547 -0.405 -2.882 1.00 0.00 O ATOM 514 CB PRO A 33 -4.819 -0.222 -2.884 1.00 0.00 C ATOM 515 CG PRO A 33 -4.211 -1.424 -2.219 1.00 0.00 C ATOM 516 CD PRO A 33 -4.322 -1.240 -0.721 1.00 0.00 C ATOM 0 HA PRO A 33 -5.589 1.588 -1.905 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -5.468 -0.519 -3.707 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.047 0.423 -3.304 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -4.727 -2.332 -2.530 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -3.167 -1.534 -2.513 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -4.915 -2.033 -0.266 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -3.342 -1.262 -0.244 1.00 0.00 H new ATOM 524 N GLN A 34 -7.816 0.485 -0.822 1.00 0.00 N ATOM 525 CA GLN A 34 -9.261 0.242 -0.723 1.00 0.00 C ATOM 526 C GLN A 34 -9.699 -1.013 -1.482 1.00 0.00 C ATOM 527 O GLN A 34 -10.784 -1.047 -2.063 1.00 0.00 O ATOM 528 CB GLN A 34 -10.003 1.460 -1.266 1.00 0.00 C ATOM 529 CG GLN A 34 -10.526 2.353 -0.133 1.00 0.00 C ATOM 530 CD GLN A 34 -11.411 1.547 0.807 1.00 0.00 C ATOM 531 OE1 GLN A 34 -11.911 0.482 0.446 1.00 0.00 O ATOM 532 NE2 GLN A 34 -11.608 2.057 2.017 1.00 0.00 N ATOM 0 H GLN A 34 -7.423 0.943 0.000 1.00 0.00 H new ATOM 0 HA GLN A 34 -9.503 0.078 0.327 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -9.336 2.037 -1.907 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -10.837 1.132 -1.886 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -9.689 2.779 0.420 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -11.090 3.187 -0.549 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -11.173 2.943 2.274 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -12.194 1.562 2.690 1.00 0.00 H new ATOM 541 N GLU A 35 -8.860 -2.043 -1.472 1.00 0.00 N ATOM 542 CA GLU A 35 -9.178 -3.292 -2.159 1.00 0.00 C ATOM 543 C GLU A 35 -8.450 -4.465 -1.510 1.00 0.00 C ATOM 544 O GLU A 35 -8.204 -5.487 -2.150 1.00 0.00 O ATOM 545 CB GLU A 35 -8.814 -3.177 -3.643 1.00 0.00 C ATOM 546 CG GLU A 35 -7.311 -3.373 -3.882 1.00 0.00 C ATOM 547 CD GLU A 35 -6.772 -2.333 -4.860 1.00 0.00 C ATOM 548 OE1 GLU A 35 -7.492 -1.354 -5.154 1.00 0.00 O ATOM 549 OE2 GLU A 35 -5.629 -2.499 -5.332 1.00 0.00 O ATOM 0 H GLU A 35 -7.957 -2.039 -0.998 1.00 0.00 H new ATOM 0 HA GLU A 35 -10.249 -3.477 -2.076 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -9.372 -3.921 -4.212 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.116 -2.198 -4.016 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -6.776 -3.299 -2.935 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -7.129 -4.374 -4.273 1.00 0.00 H new ATOM 556 N LEU A 36 -8.100 -4.305 -0.240 1.00 0.00 N ATOM 557 CA LEU A 36 -7.389 -5.344 0.490 1.00 0.00 C ATOM 558 C LEU A 36 -7.999 -5.536 1.873 1.00 0.00 C ATOM 559 O LEU A 36 -7.284 -5.642 2.869 1.00 0.00 O ATOM 560 CB LEU A 36 -5.918 -4.962 0.612 1.00 0.00 C ATOM 561 CG LEU A 36 -5.072 -6.134 1.091 1.00 0.00 C ATOM 562 CD1 LEU A 36 -5.299 -7.359 0.209 1.00 0.00 C ATOM 563 CD2 LEU A 36 -3.595 -5.754 1.106 1.00 0.00 C ATOM 0 H LEU A 36 -8.297 -3.466 0.305 1.00 0.00 H new ATOM 0 HA LEU A 36 -7.474 -6.284 -0.055 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -5.550 -4.618 -0.354 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.814 -4.129 1.308 1.00 0.00 H new ATOM 0 HG LEU A 36 -5.376 -6.383 2.108 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -4.685 -8.185 0.568 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -6.350 -7.645 0.247 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.024 -7.123 -0.819 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -3.004 -6.603 1.451 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.280 -5.478 0.100 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.443 -4.910 1.778 1.00 0.00 H new ATOM 575 N LYS A 37 -9.326 -5.577 1.927 1.00 0.00 N ATOM 576 CA LYS A 37 -10.039 -5.754 3.188 1.00 0.00 C ATOM 577 C LYS A 37 -10.843 -7.048 3.165 1.00 0.00 C ATOM 578 O LYS A 37 -11.611 -7.255 2.204 1.00 0.00 O ATOM 579 CB LYS A 37 -10.969 -4.570 3.430 1.00 0.00 C ATOM 580 CG LYS A 37 -10.254 -3.246 3.179 1.00 0.00 C ATOM 581 CD LYS A 37 -10.421 -2.293 4.360 1.00 0.00 C ATOM 582 CE LYS A 37 -11.362 -1.142 4.015 1.00 0.00 C ATOM 583 NZ LYS A 37 -11.777 -0.398 5.238 1.00 0.00 N ATOM 584 OXT LYS A 37 -10.703 -7.852 4.111 1.00 0.00 O ATOM 0 H LYS A 37 -9.931 -5.490 1.111 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.310 -5.808 3.997 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -11.838 -4.647 2.776 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.338 -4.598 4.455 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.194 -3.430 3.005 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -10.650 -2.782 2.276 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.811 -2.839 5.219 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.448 -1.896 4.650 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.868 -0.461 3.322 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -12.244 -1.530 3.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -12.416 0.378 4.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -12.269 -1.044 5.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -10.936 -0.008 5.709 1.00 0.00 H new TER 598 LYS A 37