USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 276 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.901 (180deg=-0.901) USER MOD Single : A 3 THR OG1 : rot -2:sc= -1.12 USER MOD Single : A 6 LYS NZ :NH3+ 165:sc= 0.262 (180deg=0.124) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= -0.0233 USER MOD Single : A 11 LYS NZ :NH3+ -163:sc= -0.0346 (180deg=-0.368) USER MOD Single : A 12 GLN : amide:sc= -1.89! C(o=-1.9!,f=-2.7!) USER MOD Single : A 18 LYS NZ :NH3+ -109:sc= -1.89 (180deg=-2.61!) USER MOD Single : A 19 GLN : amide:sc= -1.86 K(o=-1.9,f=-4.1) USER MOD Single : A 20 MET CE :methyl -155:sc= -1.41 (180deg=-3.57!) USER MOD Single : A 23 LYS NZ :NH3+ -161:sc= 0.812 (180deg=0.542) USER MOD Single : A 25 ASN :FLIP amide:sc= 0.505 F(o=0,f=0.51) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl -137:sc= -0.555 (180deg=-4.93!) USER MOD Single : A 30 ASN :FLIP amide:sc= 0.97 F(o=-0.24,f=0.97) USER MOD Single : A 32 LYS NZ :NH3+ -168:sc= 1.13 (180deg=0.818) USER MOD Single : A 36 TYR OH : rot 180:sc= -0.793 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 2.658 -0.963 1.359 1.00 1.00 N HETATM 2 CA PCA A 1 3.119 -0.909 -0.045 1.00 1.00 C HETATM 3 CB PCA A 1 1.877 -1.300 -0.857 1.00 1.00 C HETATM 4 CG PCA A 1 0.713 -0.962 0.087 1.00 1.00 C HETATM 5 CD PCA A 1 1.362 -0.996 1.472 1.00 1.00 C HETATM 6 OE PCA A 1 0.739 -1.047 2.512 1.00 1.00 O HETATM 7 C PCA A 1 3.694 0.450 -0.409 1.00 1.00 C HETATM 8 O PCA A 1 3.793 1.319 0.422 1.00 1.00 O HETATM 0 H2 PCA A 1 2.274 -1.908 1.562 1.00 1.00 H new HETATM 0 HA PCA A 1 3.951 -1.584 -0.247 1.00 1.00 H new HETATM 0 HB2 PCA A 1 1.814 -0.739 -1.790 1.00 1.00 H new HETATM 0 HB3 PCA A 1 1.886 -2.358 -1.121 1.00 1.00 H new HETATM 0 HG2 PCA A 1 0.287 0.017 -0.134 1.00 1.00 H new HETATM 0 HG3 PCA A 1 -0.096 -1.688 0.004 1.00 1.00 H new ATOM 15 N PHE A 2 4.056 0.604 -1.657 1.00 1.00 N ATOM 16 CA PHE A 2 4.632 1.865 -2.153 1.00 1.00 C ATOM 17 C PHE A 2 3.599 2.692 -2.923 1.00 1.00 C ATOM 18 O PHE A 2 2.611 2.198 -3.431 1.00 1.00 O ATOM 19 CB PHE A 2 5.790 1.430 -3.005 1.00 1.00 C ATOM 20 CG PHE A 2 6.285 2.557 -3.873 1.00 1.00 C ATOM 21 CD1 PHE A 2 7.092 3.546 -3.341 1.00 1.00 C ATOM 22 CD2 PHE A 2 5.940 2.624 -5.212 1.00 1.00 C ATOM 23 CE1 PHE A 2 7.545 4.583 -4.130 1.00 1.00 C ATOM 24 CE2 PHE A 2 6.393 3.661 -6.001 1.00 1.00 C ATOM 25 CZ PHE A 2 7.196 4.641 -5.462 1.00 1.00 C ATOM 0 H PHE A 2 3.968 -0.124 -2.366 1.00 1.00 H new ATOM 0 HA PHE A 2 4.955 2.528 -1.350 1.00 1.00 H new ATOM 0 HB2 PHE A 2 6.600 1.076 -2.368 1.00 1.00 H new ATOM 0 HB3 PHE A 2 5.488 0.591 -3.632 1.00 1.00 H new ATOM 0 HD1 PHE A 2 7.370 3.506 -2.298 1.00 1.00 H new ATOM 0 HD2 PHE A 2 5.311 1.858 -5.642 1.00 1.00 H new ATOM 0 HE1 PHE A 2 8.174 5.350 -3.703 1.00 1.00 H new ATOM 0 HE2 PHE A 2 6.117 3.704 -7.044 1.00 1.00 H new ATOM 0 HZ PHE A 2 7.551 5.452 -6.081 1.00 1.00 H new ATOM 35 N THR A 3 3.919 3.955 -2.954 1.00 1.00 N ATOM 36 CA THR A 3 3.089 4.993 -3.643 1.00 1.00 C ATOM 37 C THR A 3 4.002 6.081 -4.208 1.00 1.00 C ATOM 38 O THR A 3 5.161 6.163 -3.850 1.00 1.00 O ATOM 39 CB THR A 3 2.105 5.644 -2.650 1.00 1.00 C ATOM 40 OG1 THR A 3 2.928 6.063 -1.574 1.00 1.00 O ATOM 41 CG2 THR A 3 1.121 4.627 -2.045 1.00 1.00 C ATOM 0 H THR A 3 4.758 4.329 -2.511 1.00 1.00 H new ATOM 0 HA THR A 3 2.528 4.512 -4.445 1.00 1.00 H new ATOM 0 HB THR A 3 1.532 6.423 -3.153 1.00 1.00 H new ATOM 0 HG1 THR A 3 3.854 5.790 -1.745 1.00 1.00 H new ATOM 0 HG21 THR A 3 0.451 5.137 -1.353 1.00 1.00 H new ATOM 0 HG22 THR A 3 0.538 4.166 -2.842 1.00 1.00 H new ATOM 0 HG23 THR A 3 1.677 3.857 -1.511 1.00 1.00 H new ATOM 49 N ASP A 4 3.439 6.889 -5.071 1.00 1.00 N ATOM 50 CA ASP A 4 4.217 7.997 -5.694 1.00 1.00 C ATOM 51 C ASP A 4 3.484 9.317 -5.404 1.00 1.00 C ATOM 52 O ASP A 4 3.196 10.096 -6.293 1.00 1.00 O ATOM 53 CB ASP A 4 4.316 7.712 -7.199 1.00 1.00 C ATOM 54 CG ASP A 4 5.265 8.720 -7.871 1.00 1.00 C ATOM 55 OD1 ASP A 4 6.439 8.664 -7.539 1.00 1.00 O ATOM 56 OD2 ASP A 4 4.768 9.492 -8.676 1.00 1.00 O ATOM 0 H ASP A 4 2.466 6.826 -5.371 1.00 1.00 H new ATOM 0 HA ASP A 4 5.227 8.073 -5.290 1.00 1.00 H new ATOM 0 HB2 ASP A 4 4.679 6.697 -7.361 1.00 1.00 H new ATOM 0 HB3 ASP A 4 3.327 7.774 -7.654 1.00 1.00 H new ATOM 61 N VAL A 5 3.208 9.522 -4.138 1.00 1.00 N ATOM 62 CA VAL A 5 2.497 10.767 -3.699 1.00 1.00 C ATOM 63 C VAL A 5 3.496 11.669 -2.966 1.00 1.00 C ATOM 64 O VAL A 5 4.329 11.207 -2.212 1.00 1.00 O ATOM 65 CB VAL A 5 1.329 10.370 -2.764 1.00 1.00 C ATOM 66 CG1 VAL A 5 0.565 11.629 -2.286 1.00 1.00 C ATOM 67 CG2 VAL A 5 0.352 9.459 -3.534 1.00 1.00 C ATOM 0 H VAL A 5 3.446 8.877 -3.385 1.00 1.00 H new ATOM 0 HA VAL A 5 2.094 11.308 -4.555 1.00 1.00 H new ATOM 0 HB VAL A 5 1.735 9.848 -1.898 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -0.253 11.331 -1.630 1.00 1.00 H new ATOM 0 HG12 VAL A 5 1.246 12.284 -1.743 1.00 1.00 H new ATOM 0 HG13 VAL A 5 0.163 12.160 -3.149 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -0.473 9.176 -2.881 1.00 1.00 H new ATOM 0 HG22 VAL A 5 -0.038 9.994 -4.400 1.00 1.00 H new ATOM 0 HG23 VAL A 5 0.876 8.563 -3.866 1.00 1.00 H new ATOM 77 N LYS A 6 3.353 12.942 -3.220 1.00 1.00 N ATOM 78 CA LYS A 6 4.232 13.981 -2.610 1.00 1.00 C ATOM 79 C LYS A 6 4.002 14.185 -1.111 1.00 1.00 C ATOM 80 O LYS A 6 3.016 14.772 -0.705 1.00 1.00 O ATOM 81 CB LYS A 6 4.006 15.308 -3.374 1.00 1.00 C ATOM 82 CG LYS A 6 4.770 15.301 -4.733 1.00 1.00 C ATOM 83 CD LYS A 6 4.359 14.143 -5.687 1.00 1.00 C ATOM 84 CE LYS A 6 2.875 14.241 -6.096 1.00 1.00 C ATOM 85 NZ LYS A 6 2.503 13.048 -6.909 1.00 1.00 N ATOM 0 H LYS A 6 2.640 13.316 -3.846 1.00 1.00 H new ATOM 0 HA LYS A 6 5.263 13.639 -2.700 1.00 1.00 H new ATOM 0 HB2 LYS A 6 2.940 15.454 -3.551 1.00 1.00 H new ATOM 0 HB3 LYS A 6 4.345 16.146 -2.765 1.00 1.00 H new ATOM 0 HG2 LYS A 6 4.599 16.252 -5.238 1.00 1.00 H new ATOM 0 HG3 LYS A 6 5.840 15.232 -4.536 1.00 1.00 H new ATOM 0 HD2 LYS A 6 4.985 14.167 -6.579 1.00 1.00 H new ATOM 0 HD3 LYS A 6 4.539 13.186 -5.197 1.00 1.00 H new ATOM 0 HE2 LYS A 6 2.245 14.300 -5.208 1.00 1.00 H new ATOM 0 HE3 LYS A 6 2.704 15.152 -6.669 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 1.467 12.979 -6.970 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 2.901 13.142 -7.865 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 2.881 12.190 -6.459 1.00 1.00 H new ATOM 99 N CYS A 7 4.935 13.678 -0.342 1.00 1.00 N ATOM 100 CA CYS A 7 4.860 13.796 1.143 1.00 1.00 C ATOM 101 C CYS A 7 6.059 14.551 1.705 1.00 1.00 C ATOM 102 O CYS A 7 7.021 14.840 1.020 1.00 1.00 O ATOM 103 CB CYS A 7 4.832 12.407 1.797 1.00 1.00 C ATOM 104 SG CYS A 7 6.141 11.251 1.320 1.00 1.00 S ATOM 0 H CYS A 7 5.756 13.181 -0.688 1.00 1.00 H new ATOM 0 HA CYS A 7 3.944 14.342 1.368 1.00 1.00 H new ATOM 0 HB2 CYS A 7 4.874 12.540 2.878 1.00 1.00 H new ATOM 0 HB3 CYS A 7 3.871 11.944 1.570 1.00 1.00 H new ATOM 109 N THR A 8 5.922 14.832 2.974 1.00 1.00 N ATOM 110 CA THR A 8 6.911 15.543 3.778 1.00 1.00 C ATOM 111 C THR A 8 7.208 14.727 5.045 1.00 1.00 C ATOM 112 O THR A 8 8.346 14.629 5.456 1.00 1.00 O ATOM 113 CB THR A 8 6.342 16.957 4.111 1.00 1.00 C ATOM 114 OG1 THR A 8 7.339 17.570 4.916 1.00 1.00 O ATOM 115 CG2 THR A 8 5.083 16.917 5.010 1.00 1.00 C ATOM 0 H THR A 8 5.093 14.567 3.506 1.00 1.00 H new ATOM 0 HA THR A 8 7.850 15.667 3.239 1.00 1.00 H new ATOM 0 HB THR A 8 6.089 17.458 3.177 1.00 1.00 H new ATOM 0 HG1 THR A 8 7.049 18.472 5.165 1.00 1.00 H new ATOM 0 HG21 THR A 8 4.741 17.934 5.202 1.00 1.00 H new ATOM 0 HG22 THR A 8 4.294 16.357 4.507 1.00 1.00 H new ATOM 0 HG23 THR A 8 5.326 16.432 5.955 1.00 1.00 H new ATOM 123 N GLY A 9 6.163 14.171 5.615 1.00 1.00 N ATOM 124 CA GLY A 9 6.306 13.351 6.859 1.00 1.00 C ATOM 125 C GLY A 9 5.468 12.073 6.813 1.00 1.00 C ATOM 126 O GLY A 9 4.660 11.874 5.925 1.00 1.00 O ATOM 0 H GLY A 9 5.208 14.252 5.266 1.00 1.00 H new ATOM 0 HA2 GLY A 9 7.355 13.090 7.000 1.00 1.00 H new ATOM 0 HA3 GLY A 9 6.007 13.948 7.721 1.00 1.00 H new ATOM 130 N SER A 10 5.701 11.243 7.798 1.00 1.00 N ATOM 131 CA SER A 10 5.000 9.960 7.936 1.00 1.00 C ATOM 132 C SER A 10 3.526 10.139 8.315 1.00 1.00 C ATOM 133 O SER A 10 2.654 9.684 7.608 1.00 1.00 O ATOM 134 CB SER A 10 5.717 9.134 8.995 1.00 1.00 C ATOM 135 OG SER A 10 7.028 8.954 8.476 1.00 1.00 O ATOM 0 H SER A 10 6.381 11.424 8.536 1.00 1.00 H new ATOM 0 HA SER A 10 5.015 9.451 6.972 1.00 1.00 H new ATOM 0 HB2 SER A 10 5.737 9.650 9.955 1.00 1.00 H new ATOM 0 HB3 SER A 10 5.219 8.178 9.157 1.00 1.00 H new ATOM 0 HG SER A 10 7.560 8.427 9.108 1.00 1.00 H new ATOM 141 N LYS A 11 3.314 10.794 9.429 1.00 1.00 N ATOM 142 CA LYS A 11 1.957 11.081 9.977 1.00 1.00 C ATOM 143 C LYS A 11 0.942 11.565 8.932 1.00 1.00 C ATOM 144 O LYS A 11 -0.226 11.292 9.040 1.00 1.00 O ATOM 145 CB LYS A 11 2.132 12.123 11.084 1.00 1.00 C ATOM 146 CG LYS A 11 2.968 11.530 12.240 1.00 1.00 C ATOM 147 CD LYS A 11 3.115 12.588 13.356 1.00 1.00 C ATOM 148 CE LYS A 11 3.954 12.015 14.512 1.00 1.00 C ATOM 149 NZ LYS A 11 3.272 10.836 15.119 1.00 1.00 N ATOM 0 H LYS A 11 4.070 11.159 10.008 1.00 1.00 H new ATOM 0 HA LYS A 11 1.536 10.149 10.354 1.00 1.00 H new ATOM 0 HB2 LYS A 11 2.625 13.010 10.685 1.00 1.00 H new ATOM 0 HB3 LYS A 11 1.157 12.439 11.454 1.00 1.00 H new ATOM 0 HG2 LYS A 11 2.485 10.635 12.632 1.00 1.00 H new ATOM 0 HG3 LYS A 11 3.950 11.228 11.877 1.00 1.00 H new ATOM 0 HD2 LYS A 11 3.591 13.485 12.959 1.00 1.00 H new ATOM 0 HD3 LYS A 11 2.131 12.884 13.721 1.00 1.00 H new ATOM 0 HE2 LYS A 11 4.938 11.724 14.145 1.00 1.00 H new ATOM 0 HE3 LYS A 11 4.111 12.782 15.270 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 3.684 10.640 16.053 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 2.257 11.038 15.224 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 3.398 10.007 14.504 1.00 1.00 H new ATOM 163 N GLN A 12 1.428 12.284 7.959 1.00 1.00 N ATOM 164 CA GLN A 12 0.591 12.827 6.871 1.00 1.00 C ATOM 165 C GLN A 12 0.089 11.717 5.934 1.00 1.00 C ATOM 166 O GLN A 12 -1.004 11.753 5.418 1.00 1.00 O ATOM 167 CB GLN A 12 1.450 13.812 6.164 1.00 1.00 C ATOM 168 CG GLN A 12 1.635 15.138 6.948 1.00 1.00 C ATOM 169 CD GLN A 12 2.390 14.892 8.265 1.00 1.00 C ATOM 170 OE1 GLN A 12 3.520 14.451 8.276 1.00 1.00 O ATOM 171 NE2 GLN A 12 1.796 15.163 9.395 1.00 1.00 N ATOM 0 H GLN A 12 2.416 12.523 7.878 1.00 1.00 H new ATOM 0 HA GLN A 12 -0.313 13.299 7.256 1.00 1.00 H new ATOM 0 HB2 GLN A 12 2.428 13.366 5.982 1.00 1.00 H new ATOM 0 HB3 GLN A 12 1.013 14.032 5.190 1.00 1.00 H new ATOM 0 HG2 GLN A 12 2.185 15.854 6.337 1.00 1.00 H new ATOM 0 HG3 GLN A 12 0.661 15.580 7.159 1.00 1.00 H new ATOM 0 HE21 GLN A 12 0.846 15.534 9.396 1.00 1.00 H new ATOM 0 HE22 GLN A 12 2.282 15.004 10.278 1.00 1.00 H new ATOM 180 N CYS A 13 0.949 10.748 5.770 1.00 1.00 N ATOM 181 CA CYS A 13 0.640 9.593 4.889 1.00 1.00 C ATOM 182 C CYS A 13 -0.301 8.595 5.562 1.00 1.00 C ATOM 183 O CYS A 13 -0.744 7.658 4.928 1.00 1.00 O ATOM 184 CB CYS A 13 1.951 8.892 4.509 1.00 1.00 C ATOM 185 SG CYS A 13 1.807 7.896 3.009 1.00 1.00 S ATOM 0 H CYS A 13 1.865 10.711 6.217 1.00 1.00 H new ATOM 0 HA CYS A 13 0.135 9.969 3.999 1.00 1.00 H new ATOM 0 HB2 CYS A 13 2.730 9.641 4.368 1.00 1.00 H new ATOM 0 HB3 CYS A 13 2.268 8.254 5.334 1.00 1.00 H new ATOM 190 N TRP A 14 -0.597 8.811 6.821 1.00 1.00 N ATOM 191 CA TRP A 14 -1.516 7.902 7.550 1.00 1.00 C ATOM 192 C TRP A 14 -2.952 8.063 6.991 1.00 1.00 C ATOM 193 O TRP A 14 -3.503 7.092 6.501 1.00 1.00 O ATOM 194 CB TRP A 14 -1.405 8.278 9.038 1.00 1.00 C ATOM 195 CG TRP A 14 -0.161 7.640 9.673 1.00 1.00 C ATOM 196 CD1 TRP A 14 1.034 7.534 9.059 1.00 1.00 C ATOM 197 CD2 TRP A 14 -0.074 7.105 10.912 1.00 1.00 C ATOM 198 NE1 TRP A 14 1.788 6.940 9.960 1.00 1.00 N ATOM 199 CE2 TRP A 14 1.213 6.637 11.111 1.00 1.00 C ATOM 200 CE3 TRP A 14 -1.018 6.969 11.928 1.00 1.00 C ATOM 201 CZ2 TRP A 14 1.566 6.035 12.315 1.00 1.00 C ATOM 202 CZ3 TRP A 14 -0.667 6.367 13.134 1.00 1.00 C ATOM 203 CH2 TRP A 14 0.621 5.900 13.327 1.00 1.00 C ATOM 0 H TRP A 14 -0.234 9.588 7.374 1.00 1.00 H new ATOM 0 HA TRP A 14 -1.258 6.850 7.424 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -1.355 9.362 9.141 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -2.299 7.948 9.568 1.00 1.00 H new ATOM 0 HD1 TRP A 14 1.308 7.859 8.066 1.00 1.00 H new ATOM 0 HE1 TRP A 14 2.768 6.724 9.779 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -2.025 7.331 11.780 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 2.573 5.673 12.464 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -1.401 6.265 13.919 1.00 1.00 H new ATOM 0 HH2 TRP A 14 0.892 5.432 14.262 1.00 1.00 H new ATOM 214 N PRO A 15 -3.528 9.249 7.059 1.00 1.00 N ATOM 215 CA PRO A 15 -4.851 9.527 6.440 1.00 1.00 C ATOM 216 C PRO A 15 -4.769 9.385 4.918 1.00 1.00 C ATOM 217 O PRO A 15 -5.626 8.756 4.332 1.00 1.00 O ATOM 218 CB PRO A 15 -5.201 10.943 6.904 1.00 1.00 C ATOM 219 CG PRO A 15 -3.811 11.596 7.052 1.00 1.00 C ATOM 220 CD PRO A 15 -2.994 10.477 7.718 1.00 1.00 C ATOM 0 HA PRO A 15 -5.629 8.825 6.739 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -5.821 11.467 6.177 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -5.750 10.938 7.846 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -3.393 11.886 6.088 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -3.847 12.495 7.667 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -1.925 10.598 7.545 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -3.142 10.455 8.798 1.00 1.00 H new ATOM 228 N VAL A 16 -3.755 9.961 4.315 1.00 1.00 N ATOM 229 CA VAL A 16 -3.617 9.865 2.828 1.00 1.00 C ATOM 230 C VAL A 16 -3.643 8.397 2.372 1.00 1.00 C ATOM 231 O VAL A 16 -4.308 8.061 1.407 1.00 1.00 O ATOM 232 CB VAL A 16 -2.316 10.563 2.444 1.00 1.00 C ATOM 233 CG1 VAL A 16 -1.986 10.391 0.946 1.00 1.00 C ATOM 234 CG2 VAL A 16 -2.437 12.077 2.738 1.00 1.00 C ATOM 0 H VAL A 16 -3.021 10.490 4.786 1.00 1.00 H new ATOM 0 HA VAL A 16 -4.454 10.352 2.327 1.00 1.00 H new ATOM 0 HB VAL A 16 -1.519 10.108 3.032 1.00 1.00 H new ATOM 0 HG11 VAL A 16 -1.052 10.904 0.718 1.00 1.00 H new ATOM 0 HG12 VAL A 16 -1.883 9.331 0.715 1.00 1.00 H new ATOM 0 HG13 VAL A 16 -2.790 10.817 0.345 1.00 1.00 H new ATOM 0 HG21 VAL A 16 -1.508 12.576 2.464 1.00 1.00 H new ATOM 0 HG22 VAL A 16 -3.259 12.496 2.157 1.00 1.00 H new ATOM 0 HG23 VAL A 16 -2.630 12.227 3.800 1.00 1.00 H new ATOM 244 N CYS A 17 -2.926 7.564 3.085 1.00 1.00 N ATOM 245 CA CYS A 17 -2.913 6.120 2.692 1.00 1.00 C ATOM 246 C CYS A 17 -4.298 5.538 3.002 1.00 1.00 C ATOM 247 O CYS A 17 -4.839 4.846 2.166 1.00 1.00 O ATOM 248 CB CYS A 17 -1.847 5.329 3.474 1.00 1.00 C ATOM 249 SG CYS A 17 -1.700 3.612 2.915 1.00 1.00 S ATOM 0 H CYS A 17 -2.364 7.810 3.900 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.673 6.041 1.632 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.882 5.825 3.368 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -2.097 5.341 4.535 1.00 1.00 H new ATOM 254 N LYS A 18 -4.840 5.812 4.173 1.00 1.00 N ATOM 255 CA LYS A 18 -6.203 5.279 4.523 1.00 1.00 C ATOM 256 C LYS A 18 -7.170 5.574 3.361 1.00 1.00 C ATOM 257 O LYS A 18 -8.007 4.771 2.997 1.00 1.00 O ATOM 258 CB LYS A 18 -6.691 5.964 5.815 1.00 1.00 C ATOM 259 CG LYS A 18 -8.142 5.588 6.156 1.00 1.00 C ATOM 260 CD LYS A 18 -8.202 4.856 7.486 1.00 1.00 C ATOM 261 CE LYS A 18 -7.692 3.410 7.327 1.00 1.00 C ATOM 262 NZ LYS A 18 -7.882 2.669 8.606 1.00 1.00 N ATOM 0 H LYS A 18 -4.399 6.379 4.897 1.00 1.00 H new ATOM 0 HA LYS A 18 -6.161 4.202 4.685 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -6.040 5.682 6.642 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -6.614 7.045 5.703 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -8.756 6.487 6.201 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -8.556 4.958 5.368 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -7.598 5.382 8.225 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -9.226 4.848 7.858 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -8.231 2.910 6.522 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -6.638 3.414 7.051 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -6.957 2.502 9.051 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -8.478 3.230 9.247 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -8.344 1.757 8.414 1.00 1.00 H new ATOM 276 N GLN A 19 -6.998 6.749 2.822 1.00 1.00 N ATOM 277 CA GLN A 19 -7.847 7.205 1.682 1.00 1.00 C ATOM 278 C GLN A 19 -7.536 6.436 0.389 1.00 1.00 C ATOM 279 O GLN A 19 -8.446 5.933 -0.232 1.00 1.00 O ATOM 280 CB GLN A 19 -7.623 8.727 1.459 1.00 1.00 C ATOM 281 CG GLN A 19 -8.563 9.588 2.350 1.00 1.00 C ATOM 282 CD GLN A 19 -8.335 9.361 3.851 1.00 1.00 C ATOM 283 OE1 GLN A 19 -8.583 8.299 4.386 1.00 1.00 O ATOM 284 NE2 GLN A 19 -7.861 10.342 4.572 1.00 1.00 N ATOM 0 H GLN A 19 -6.296 7.423 3.126 1.00 1.00 H new ATOM 0 HA GLN A 19 -8.889 7.008 1.934 1.00 1.00 H new ATOM 0 HB2 GLN A 19 -6.585 8.977 1.679 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -7.794 8.969 0.410 1.00 1.00 H new ATOM 0 HG2 GLN A 19 -8.409 10.642 2.119 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -9.600 9.356 2.106 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -7.648 11.239 4.136 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -7.704 10.211 5.571 1.00 1.00 H new ATOM 293 N MET A 20 -6.281 6.356 0.018 1.00 1.00 N ATOM 294 CA MET A 20 -5.886 5.645 -1.197 1.00 1.00 C ATOM 295 C MET A 20 -6.109 4.125 -1.178 1.00 1.00 C ATOM 296 O MET A 20 -6.802 3.587 -2.021 1.00 1.00 O ATOM 297 CB MET A 20 -4.416 5.938 -1.443 1.00 1.00 C ATOM 298 CG MET A 20 -4.186 7.411 -1.814 1.00 1.00 C ATOM 299 SD MET A 20 -2.519 7.839 -2.374 1.00 1.00 S ATOM 300 CE MET A 20 -1.595 7.281 -0.920 1.00 1.00 C ATOM 0 H MET A 20 -5.506 6.772 0.534 1.00 1.00 H new ATOM 0 HA MET A 20 -6.533 6.008 -1.995 1.00 1.00 H new ATOM 0 HB2 MET A 20 -3.841 5.693 -0.550 1.00 1.00 H new ATOM 0 HB3 MET A 20 -4.046 5.299 -2.245 1.00 1.00 H new ATOM 0 HG2 MET A 20 -4.892 7.681 -2.599 1.00 1.00 H new ATOM 0 HG3 MET A 20 -4.425 8.025 -0.946 1.00 1.00 H new ATOM 0 HE1 MET A 20 -0.655 7.829 -0.854 1.00 1.00 H new ATOM 0 HE2 MET A 20 -2.185 7.463 -0.022 1.00 1.00 H new ATOM 0 HE3 MET A 20 -1.388 6.214 -1.008 1.00 1.00 H new ATOM 310 N PHE A 21 -5.506 3.495 -0.205 1.00 1.00 N ATOM 311 CA PHE A 21 -5.593 2.018 -0.023 1.00 1.00 C ATOM 312 C PHE A 21 -6.537 1.590 1.103 1.00 1.00 C ATOM 313 O PHE A 21 -7.447 0.816 0.874 1.00 1.00 O ATOM 314 CB PHE A 21 -4.169 1.524 0.245 1.00 1.00 C ATOM 315 CG PHE A 21 -3.181 1.777 -0.913 1.00 1.00 C ATOM 316 CD1 PHE A 21 -3.590 2.112 -2.199 1.00 1.00 C ATOM 317 CD2 PHE A 21 -1.825 1.661 -0.664 1.00 1.00 C ATOM 318 CE1 PHE A 21 -2.664 2.320 -3.199 1.00 1.00 C ATOM 319 CE2 PHE A 21 -0.899 1.871 -1.667 1.00 1.00 C ATOM 320 CZ PHE A 21 -1.319 2.200 -2.935 1.00 1.00 C ATOM 0 H PHE A 21 -4.935 3.964 0.498 1.00 1.00 H new ATOM 0 HA PHE A 21 -6.017 1.574 -0.924 1.00 1.00 H new ATOM 0 HB2 PHE A 21 -3.791 2.012 1.143 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -4.201 0.454 0.453 1.00 1.00 H new ATOM 0 HD1 PHE A 21 -4.643 2.210 -2.417 1.00 1.00 H new ATOM 0 HD2 PHE A 21 -1.486 1.403 0.328 1.00 1.00 H new ATOM 0 HE1 PHE A 21 -2.996 2.578 -4.194 1.00 1.00 H new ATOM 0 HE2 PHE A 21 0.156 1.777 -1.456 1.00 1.00 H new ATOM 0 HZ PHE A 21 -0.596 2.363 -3.720 1.00 1.00 H new ATOM 330 N GLY A 22 -6.297 2.105 2.281 1.00 1.00 N ATOM 331 CA GLY A 22 -7.130 1.774 3.471 1.00 1.00 C ATOM 332 C GLY A 22 -6.245 1.302 4.624 1.00 1.00 C ATOM 333 O GLY A 22 -6.572 0.368 5.329 1.00 1.00 O ATOM 0 H GLY A 22 -5.537 2.759 2.470 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -7.702 2.650 3.778 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -7.850 0.997 3.215 1.00 1.00 H new ATOM 337 N LYS A 23 -5.140 1.989 4.764 1.00 1.00 N ATOM 338 CA LYS A 23 -4.143 1.690 5.834 1.00 1.00 C ATOM 339 C LYS A 23 -3.943 3.023 6.576 1.00 1.00 C ATOM 340 O LYS A 23 -3.550 3.991 5.955 1.00 1.00 O ATOM 341 CB LYS A 23 -2.814 1.228 5.200 1.00 1.00 C ATOM 342 CG LYS A 23 -2.999 -0.059 4.374 1.00 1.00 C ATOM 343 CD LYS A 23 -3.323 -1.248 5.306 1.00 1.00 C ATOM 344 CE LYS A 23 -3.382 -2.539 4.476 1.00 1.00 C ATOM 345 NZ LYS A 23 -3.665 -3.701 5.368 1.00 1.00 N ATOM 0 H LYS A 23 -4.881 2.770 4.161 1.00 1.00 H new ATOM 0 HA LYS A 23 -4.477 0.896 6.502 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.421 2.018 4.561 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -2.076 1.055 5.984 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -3.804 0.076 3.651 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -2.093 -0.269 3.806 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -2.563 -1.335 6.082 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -4.275 -1.082 5.810 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -4.157 -2.457 3.714 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -2.437 -2.691 3.955 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -3.392 -4.582 4.888 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -3.120 -3.604 6.248 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -4.681 -3.728 5.591 1.00 1.00 H new ATOM 359 N PRO A 24 -4.205 3.069 7.863 1.00 1.00 N ATOM 360 CA PRO A 24 -4.185 4.344 8.629 1.00 1.00 C ATOM 361 C PRO A 24 -2.752 4.708 9.038 1.00 1.00 C ATOM 362 O PRO A 24 -2.546 5.590 9.847 1.00 1.00 O ATOM 363 CB PRO A 24 -5.097 4.056 9.804 1.00 1.00 C ATOM 364 CG PRO A 24 -4.723 2.580 10.129 1.00 1.00 C ATOM 365 CD PRO A 24 -4.558 1.912 8.736 1.00 1.00 C ATOM 0 HA PRO A 24 -4.526 5.212 8.064 1.00 1.00 H new ATOM 0 HB2 PRO A 24 -4.906 4.723 10.645 1.00 1.00 H new ATOM 0 HB3 PRO A 24 -6.150 4.165 9.543 1.00 1.00 H new ATOM 0 HG2 PRO A 24 -3.803 2.521 10.710 1.00 1.00 H new ATOM 0 HG3 PRO A 24 -5.502 2.092 10.715 1.00 1.00 H new ATOM 0 HD2 PRO A 24 -3.776 1.153 8.740 1.00 1.00 H new ATOM 0 HD3 PRO A 24 -5.475 1.422 8.410 1.00 1.00 H new ATOM 373 N ASN A 25 -1.812 4.008 8.460 1.00 1.00 N ATOM 374 CA ASN A 25 -0.381 4.215 8.721 1.00 1.00 C ATOM 375 C ASN A 25 0.260 4.652 7.415 1.00 1.00 C ATOM 376 O ASN A 25 -0.388 4.827 6.406 1.00 1.00 O ATOM 377 CB ASN A 25 0.136 2.898 9.216 1.00 1.00 C ATOM 378 CG ASN A 25 -0.429 2.604 10.607 1.00 1.00 C ATOM 379 OD1 ASN A 25 -1.196 1.559 10.764 1.00 1.00 O flip ATOM 380 ND2 ASN A 25 -0.189 3.321 11.558 1.00 1.00 N flip ATOM 0 H ASN A 25 -2.003 3.267 7.786 1.00 1.00 H new ATOM 0 HA ASN A 25 -0.164 4.983 9.463 1.00 1.00 H new ATOM 0 HB2 ASN A 25 -0.146 2.104 8.525 1.00 1.00 H new ATOM 0 HB3 ASN A 25 1.225 2.916 9.253 1.00 1.00 H new ATOM 0 HD21 ASN A 25 0.409 4.139 11.442 1.00 1.00 H new ATOM 0 HD22 ASN A 25 -0.586 3.105 12.472 1.00 1.00 H new ATOM 387 N GLY A 26 1.549 4.808 7.494 1.00 1.00 N ATOM 388 CA GLY A 26 2.329 5.233 6.303 1.00 1.00 C ATOM 389 C GLY A 26 3.484 6.131 6.689 1.00 1.00 C ATOM 390 O GLY A 26 3.392 6.942 7.588 1.00 1.00 O ATOM 0 H GLY A 26 2.100 4.658 8.339 1.00 1.00 H new ATOM 0 HA2 GLY A 26 2.708 4.354 5.782 1.00 1.00 H new ATOM 0 HA3 GLY A 26 1.675 5.758 5.607 1.00 1.00 H new ATOM 394 N LYS A 27 4.555 5.941 5.970 1.00 1.00 N ATOM 395 CA LYS A 27 5.781 6.762 6.233 1.00 1.00 C ATOM 396 C LYS A 27 6.162 7.454 4.937 1.00 1.00 C ATOM 397 O LYS A 27 5.566 7.172 3.920 1.00 1.00 O ATOM 398 CB LYS A 27 6.929 5.839 6.751 1.00 1.00 C ATOM 399 CG LYS A 27 7.180 4.639 5.831 1.00 1.00 C ATOM 400 CD LYS A 27 8.183 3.658 6.462 1.00 1.00 C ATOM 401 CE LYS A 27 9.620 4.196 6.329 1.00 1.00 C ATOM 402 NZ LYS A 27 10.579 3.229 6.932 1.00 1.00 N ATOM 0 H LYS A 27 4.639 5.259 5.216 1.00 1.00 H new ATOM 0 HA LYS A 27 5.596 7.513 7.001 1.00 1.00 H new ATOM 0 HB2 LYS A 27 7.846 6.421 6.841 1.00 1.00 H new ATOM 0 HB3 LYS A 27 6.680 5.481 7.750 1.00 1.00 H new ATOM 0 HG2 LYS A 27 6.239 4.125 5.633 1.00 1.00 H new ATOM 0 HG3 LYS A 27 7.561 4.986 4.871 1.00 1.00 H new ATOM 0 HD2 LYS A 27 7.941 3.507 7.514 1.00 1.00 H new ATOM 0 HD3 LYS A 27 8.106 2.686 5.975 1.00 1.00 H new ATOM 0 HE2 LYS A 27 9.863 4.355 5.278 1.00 1.00 H new ATOM 0 HE3 LYS A 27 9.704 5.163 6.826 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 11.547 3.597 6.840 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 10.353 3.098 7.939 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 10.507 2.316 6.439 1.00 1.00 H new ATOM 416 N CYS A 28 7.125 8.338 4.981 1.00 1.00 N ATOM 417 CA CYS A 28 7.532 9.038 3.747 1.00 1.00 C ATOM 418 C CYS A 28 8.968 8.683 3.370 1.00 1.00 C ATOM 419 O CYS A 28 9.748 8.228 4.184 1.00 1.00 O ATOM 420 CB CYS A 28 7.381 10.552 3.976 1.00 1.00 C ATOM 421 SG CYS A 28 7.691 11.635 2.559 1.00 1.00 S ATOM 0 H CYS A 28 7.641 8.599 5.821 1.00 1.00 H new ATOM 0 HA CYS A 28 6.896 8.727 2.919 1.00 1.00 H new ATOM 0 HB2 CYS A 28 6.368 10.741 4.331 1.00 1.00 H new ATOM 0 HB3 CYS A 28 8.059 10.842 4.778 1.00 1.00 H new ATOM 426 N MET A 29 9.247 8.913 2.115 1.00 1.00 N ATOM 427 CA MET A 29 10.571 8.646 1.513 1.00 1.00 C ATOM 428 C MET A 29 10.983 9.897 0.742 1.00 1.00 C ATOM 429 O MET A 29 10.872 9.948 -0.461 1.00 1.00 O ATOM 430 CB MET A 29 10.462 7.419 0.574 1.00 1.00 C ATOM 431 CG MET A 29 10.031 6.177 1.372 1.00 1.00 C ATOM 432 SD MET A 29 9.796 4.650 0.430 1.00 1.00 S ATOM 433 CE MET A 29 8.208 5.080 -0.315 1.00 1.00 C ATOM 0 H MET A 29 8.569 9.295 1.456 1.00 1.00 H new ATOM 0 HA MET A 29 11.321 8.422 2.272 1.00 1.00 H new ATOM 0 HB2 MET A 29 9.740 7.620 -0.217 1.00 1.00 H new ATOM 0 HB3 MET A 29 11.422 7.235 0.091 1.00 1.00 H new ATOM 0 HG2 MET A 29 10.779 5.990 2.142 1.00 1.00 H new ATOM 0 HG3 MET A 29 9.097 6.408 1.884 1.00 1.00 H new ATOM 0 HE1 MET A 29 7.541 4.219 -0.273 1.00 1.00 H new ATOM 0 HE2 MET A 29 7.762 5.911 0.232 1.00 1.00 H new ATOM 0 HE3 MET A 29 8.361 5.371 -1.354 1.00 1.00 H new ATOM 443 N ASN A 30 11.444 10.855 1.514 1.00 1.00 N ATOM 444 CA ASN A 30 11.917 12.188 1.019 1.00 1.00 C ATOM 445 C ASN A 30 11.194 12.574 -0.272 1.00 1.00 C ATOM 446 O ASN A 30 11.785 12.846 -1.301 1.00 1.00 O ATOM 447 CB ASN A 30 13.454 12.083 0.822 1.00 1.00 C ATOM 448 CG ASN A 30 14.086 13.475 0.646 1.00 1.00 C ATOM 449 OD1 ASN A 30 14.933 13.896 1.545 1.00 1.00 O flip ATOM 450 ND2 ASN A 30 13.824 14.194 -0.289 1.00 1.00 N flip ATOM 0 H ASN A 30 11.514 10.757 2.527 1.00 1.00 H new ATOM 0 HA ASN A 30 11.692 12.977 1.736 1.00 1.00 H new ATOM 0 HB2 ASN A 30 13.901 11.583 1.682 1.00 1.00 H new ATOM 0 HB3 ASN A 30 13.671 11.469 -0.052 1.00 1.00 H new ATOM 0 HD21 ASN A 30 13.164 13.883 -1.002 1.00 1.00 H new ATOM 0 HD22 ASN A 30 14.262 15.112 -0.365 1.00 1.00 H new ATOM 457 N GLY A 31 9.892 12.568 -0.140 1.00 1.00 N ATOM 458 CA GLY A 31 8.996 12.914 -1.273 1.00 1.00 C ATOM 459 C GLY A 31 7.925 11.892 -1.609 1.00 1.00 C ATOM 460 O GLY A 31 6.843 12.302 -1.968 1.00 1.00 O ATOM 0 H GLY A 31 9.407 12.332 0.726 1.00 1.00 H new ATOM 0 HA2 GLY A 31 8.508 13.862 -1.048 1.00 1.00 H new ATOM 0 HA3 GLY A 31 9.609 13.074 -2.160 1.00 1.00 H new ATOM 464 N LYS A 32 8.195 10.615 -1.517 1.00 1.00 N ATOM 465 CA LYS A 32 7.159 9.628 -1.844 1.00 1.00 C ATOM 466 C LYS A 32 6.676 8.884 -0.606 1.00 1.00 C ATOM 467 O LYS A 32 7.428 8.506 0.258 1.00 1.00 O ATOM 468 CB LYS A 32 7.720 8.651 -2.778 1.00 1.00 C ATOM 469 CG LYS A 32 8.482 9.267 -3.922 1.00 1.00 C ATOM 470 CD LYS A 32 8.891 8.172 -4.929 1.00 1.00 C ATOM 471 CE LYS A 32 9.711 8.796 -6.074 1.00 1.00 C ATOM 472 NZ LYS A 32 8.911 9.831 -6.790 1.00 1.00 N ATOM 0 H LYS A 32 9.093 10.227 -1.228 1.00 1.00 H new ATOM 0 HA LYS A 32 6.312 10.158 -2.280 1.00 1.00 H new ATOM 0 HB2 LYS A 32 8.383 7.980 -2.232 1.00 1.00 H new ATOM 0 HB3 LYS A 32 6.911 8.041 -3.180 1.00 1.00 H new ATOM 0 HG2 LYS A 32 7.867 10.018 -4.418 1.00 1.00 H new ATOM 0 HG3 LYS A 32 9.369 9.778 -3.547 1.00 1.00 H new ATOM 0 HD2 LYS A 32 9.478 7.403 -4.426 1.00 1.00 H new ATOM 0 HD3 LYS A 32 8.003 7.684 -5.330 1.00 1.00 H new ATOM 0 HE2 LYS A 32 10.621 9.244 -5.675 1.00 1.00 H new ATOM 0 HE3 LYS A 32 10.019 8.019 -6.773 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 9.394 10.094 -7.673 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 7.969 9.450 -7.011 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 8.812 10.672 -6.186 1.00 1.00 H new ATOM 486 N CYS A 33 5.397 8.698 -0.609 1.00 1.00 N ATOM 487 CA CYS A 33 4.694 7.995 0.500 1.00 1.00 C ATOM 488 C CYS A 33 4.957 6.485 0.542 1.00 1.00 C ATOM 489 O CYS A 33 5.317 5.882 -0.442 1.00 1.00 O ATOM 490 CB CYS A 33 3.173 8.220 0.361 1.00 1.00 C ATOM 491 SG CYS A 33 2.271 9.227 1.560 1.00 1.00 S ATOM 0 H CYS A 33 4.782 9.013 -1.359 1.00 1.00 H new ATOM 0 HA CYS A 33 5.086 8.416 1.426 1.00 1.00 H new ATOM 0 HB2 CYS A 33 3.004 8.663 -0.620 1.00 1.00 H new ATOM 0 HB3 CYS A 33 2.704 7.236 0.352 1.00 1.00 H new ATOM 496 N ARG A 34 4.764 5.938 1.714 1.00 1.00 N ATOM 497 CA ARG A 34 4.952 4.485 1.955 1.00 1.00 C ATOM 498 C ARG A 34 3.758 4.133 2.847 1.00 1.00 C ATOM 499 O ARG A 34 3.357 4.952 3.650 1.00 1.00 O ATOM 500 CB ARG A 34 6.257 4.285 2.684 1.00 1.00 C ATOM 501 CG ARG A 34 6.553 2.789 2.949 1.00 1.00 C ATOM 502 CD ARG A 34 6.884 2.068 1.630 1.00 1.00 C ATOM 503 NE ARG A 34 7.111 0.626 1.941 1.00 1.00 N ATOM 504 CZ ARG A 34 6.332 -0.271 1.420 1.00 1.00 C ATOM 505 NH1 ARG A 34 6.481 -0.590 0.164 1.00 1.00 N ATOM 506 NH2 ARG A 34 5.428 -0.825 2.177 1.00 1.00 N ATOM 0 H ARG A 34 4.474 6.462 2.540 1.00 1.00 H new ATOM 0 HA ARG A 34 4.993 3.871 1.055 1.00 1.00 H new ATOM 0 HB2 ARG A 34 7.069 4.716 2.098 1.00 1.00 H new ATOM 0 HB3 ARG A 34 6.228 4.822 3.632 1.00 1.00 H new ATOM 0 HG2 ARG A 34 7.388 2.694 3.643 1.00 1.00 H new ATOM 0 HG3 ARG A 34 5.691 2.319 3.422 1.00 1.00 H new ATOM 0 HD2 ARG A 34 6.067 2.181 0.918 1.00 1.00 H new ATOM 0 HD3 ARG A 34 7.771 2.503 1.169 1.00 1.00 H new ATOM 0 HE ARG A 34 7.873 0.348 2.559 1.00 1.00 H new ATOM 0 HH11 ARG A 34 7.203 -0.136 -0.395 1.00 1.00 H new ATOM 0 HH12 ARG A 34 5.876 -1.294 -0.259 1.00 1.00 H new ATOM 0 HH21 ARG A 34 5.345 -0.551 3.156 1.00 1.00 H new ATOM 0 HH22 ARG A 34 4.803 -1.533 1.791 1.00 1.00 H new ATOM 520 N CYS A 35 3.232 2.945 2.698 1.00 1.00 N ATOM 521 CA CYS A 35 2.083 2.493 3.504 1.00 1.00 C ATOM 522 C CYS A 35 2.504 1.251 4.281 1.00 1.00 C ATOM 523 O CYS A 35 3.534 0.660 4.017 1.00 1.00 O ATOM 524 CB CYS A 35 0.913 2.160 2.581 1.00 1.00 C ATOM 525 SG CYS A 35 -0.028 3.481 1.787 1.00 1.00 S ATOM 0 H CYS A 35 3.570 2.255 2.027 1.00 1.00 H new ATOM 0 HA CYS A 35 1.771 3.276 4.195 1.00 1.00 H new ATOM 0 HB2 CYS A 35 1.300 1.519 1.789 1.00 1.00 H new ATOM 0 HB3 CYS A 35 0.207 1.563 3.158 1.00 1.00 H new ATOM 530 N TYR A 36 1.670 0.903 5.221 1.00 1.00 N ATOM 531 CA TYR A 36 1.918 -0.277 6.083 1.00 1.00 C ATOM 532 C TYR A 36 0.772 -1.278 5.874 1.00 1.00 C ATOM 533 O TYR A 36 -0.113 -1.036 5.087 1.00 1.00 O ATOM 534 CB TYR A 36 1.963 0.166 7.539 1.00 1.00 C ATOM 535 CG TYR A 36 3.167 1.071 7.909 1.00 1.00 C ATOM 536 CD1 TYR A 36 3.449 2.259 7.287 1.00 1.00 C ATOM 537 CD2 TYR A 36 3.977 0.653 8.950 1.00 1.00 C ATOM 538 CE1 TYR A 36 4.522 3.021 7.698 1.00 1.00 C ATOM 539 CE2 TYR A 36 5.046 1.411 9.360 1.00 1.00 C ATOM 540 CZ TYR A 36 5.324 2.601 8.736 1.00 1.00 C ATOM 541 OH TYR A 36 6.392 3.361 9.167 1.00 1.00 O ATOM 0 H TYR A 36 0.806 1.403 5.430 1.00 1.00 H new ATOM 0 HA TYR A 36 2.868 -0.745 5.826 1.00 1.00 H new ATOM 0 HB2 TYR A 36 1.041 0.700 7.770 1.00 1.00 H new ATOM 0 HB3 TYR A 36 1.985 -0.720 8.173 1.00 1.00 H new ATOM 0 HD1 TYR A 36 2.828 2.600 6.472 1.00 1.00 H new ATOM 0 HD2 TYR A 36 3.766 -0.282 9.447 1.00 1.00 H new ATOM 0 HE1 TYR A 36 4.736 3.956 7.201 1.00 1.00 H new ATOM 0 HE2 TYR A 36 5.668 1.070 10.174 1.00 1.00 H new ATOM 0 HH TYR A 36 6.840 2.904 9.909 1.00 1.00 H new ATOM 551 N SER A 37 0.836 -2.374 6.587 1.00 1.00 N ATOM 552 CA SER A 37 -0.209 -3.432 6.478 1.00 1.00 C ATOM 553 C SER A 37 -0.906 -3.608 7.839 1.00 1.00 C ATOM 554 O SER A 37 -2.115 -3.451 7.853 1.00 1.00 O ATOM 555 CB SER A 37 0.455 -4.749 6.037 1.00 1.00 C ATOM 556 OG SER A 37 1.022 -4.455 4.767 1.00 1.00 O ATOM 557 OXT SER A 37 -0.193 -3.887 8.791 1.00 1.00 O ATOM 0 H SER A 37 1.582 -2.582 7.251 1.00 1.00 H new ATOM 0 HA SER A 37 -0.957 -3.145 5.739 1.00 1.00 H new ATOM 0 HB2 SER A 37 1.218 -5.066 6.748 1.00 1.00 H new ATOM 0 HB3 SER A 37 -0.273 -5.557 5.969 1.00 1.00 H new ATOM 0 HG SER A 37 1.470 -5.253 4.416 1.00 1.00 H new TER 563 SER A 37