USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 344 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 6 CYS SG : rot 88:sc= 0.287 USER MOD Set 1.2: A 9 CYS SG : rot -91:sc= 1.2 USER MOD Set 1.3: A 39 CYS SG : rot 157:sc= 0.602! USER MOD Set 1.4: A 42 CYS SG : rot -43:sc= 1.44 USER MOD Single : A 1 MET CE :methyl 158:sc= -0.0204 (180deg=-0.201) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -116:sc= 1.03 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= -4.97! USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 71:sc= 1.02 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 111:sc= 1.3 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN : amide:sc= -0.426 K(o=-0.43,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -6.991 11.477 -1.984 1.00 0.00 N ATOM 2 CA MET A 1 -6.243 11.477 -3.230 1.00 0.00 C ATOM 3 C MET A 1 -6.051 10.053 -3.754 1.00 0.00 C ATOM 4 O MET A 1 -6.477 9.733 -4.863 1.00 0.00 O ATOM 5 CB MET A 1 -4.876 12.127 -3.004 1.00 0.00 C ATOM 6 CG MET A 1 -4.955 13.645 -3.180 1.00 0.00 C ATOM 7 SD MET A 1 -4.704 14.455 -1.609 1.00 0.00 S ATOM 8 CE MET A 1 -2.964 14.137 -1.371 1.00 0.00 C ATOM 0 H1 MET A 1 -7.108 12.455 -1.649 1.00 0.00 H new ATOM 0 H2 MET A 1 -7.927 11.051 -2.141 1.00 0.00 H new ATOM 0 H3 MET A 1 -6.475 10.926 -1.269 1.00 0.00 H new ATOM 0 HA MET A 1 -6.807 12.043 -3.971 1.00 0.00 H new ATOM 0 HB2 MET A 1 -4.519 11.892 -2.001 1.00 0.00 H new ATOM 0 HB3 MET A 1 -4.152 11.713 -3.706 1.00 0.00 H new ATOM 0 HG2 MET A 1 -4.201 13.976 -3.894 1.00 0.00 H new ATOM 0 HG3 MET A 1 -5.926 13.922 -3.590 1.00 0.00 H new ATOM 0 HE1 MET A 1 -2.552 14.869 -0.676 1.00 0.00 H new ATOM 0 HE2 MET A 1 -2.830 13.135 -0.964 1.00 0.00 H new ATOM 0 HE3 MET A 1 -2.446 14.213 -2.327 1.00 0.00 H new ATOM 20 N ASP A 2 -5.409 9.235 -2.932 1.00 0.00 N ATOM 21 CA ASP A 2 -5.155 7.853 -3.299 1.00 0.00 C ATOM 22 C ASP A 2 -4.262 7.204 -2.240 1.00 0.00 C ATOM 23 O ASP A 2 -3.296 6.519 -2.572 1.00 0.00 O ATOM 24 CB ASP A 2 -4.433 7.764 -4.645 1.00 0.00 C ATOM 25 CG ASP A 2 -4.912 6.637 -5.563 1.00 0.00 C ATOM 26 OD1 ASP A 2 -4.500 5.477 -5.419 1.00 0.00 O ATOM 27 OD2 ASP A 2 -5.757 6.995 -6.470 1.00 0.00 O ATOM 0 H ASP A 2 -5.057 9.504 -2.013 1.00 0.00 H new ATOM 0 HA ASP A 2 -6.115 7.342 -3.370 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -4.552 8.713 -5.168 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.367 7.633 -4.460 1.00 0.00 H new ATOM 32 N ILE A 3 -4.617 7.443 -0.986 1.00 0.00 N ATOM 33 CA ILE A 3 -3.860 6.890 0.124 1.00 0.00 C ATOM 34 C ILE A 3 -4.601 5.675 0.686 1.00 0.00 C ATOM 35 O ILE A 3 -5.827 5.594 0.674 1.00 0.00 O ATOM 36 CB ILE A 3 -3.573 7.972 1.168 1.00 0.00 C ATOM 37 CG1 ILE A 3 -2.738 9.105 0.568 1.00 0.00 C ATOM 38 CG2 ILE A 3 -2.915 7.372 2.412 1.00 0.00 C ATOM 39 CD1 ILE A 3 -3.200 10.465 1.096 1.00 0.00 C ATOM 0 H ILE A 3 -5.419 8.012 -0.714 1.00 0.00 H new ATOM 0 HA ILE A 3 -2.885 6.540 -0.216 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.523 8.404 1.483 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.686 8.955 0.811 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.820 9.086 -0.519 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.722 8.162 3.138 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.580 6.629 2.853 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.974 6.897 2.133 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -2.590 11.253 0.654 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -4.245 10.623 0.830 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -3.094 10.489 2.181 1.00 0.00 H new ATOM 51 N TYR A 4 -3.816 4.718 1.186 1.00 0.00 N ATOM 52 CA TYR A 4 -4.363 3.502 1.754 1.00 0.00 C ATOM 53 C TYR A 4 -3.624 3.154 3.039 1.00 0.00 C ATOM 54 O TYR A 4 -2.397 3.066 3.013 1.00 0.00 O ATOM 55 CB TYR A 4 -4.244 2.369 0.738 1.00 0.00 C ATOM 56 CG TYR A 4 -5.057 2.595 -0.514 1.00 0.00 C ATOM 57 CD1 TYR A 4 -4.591 3.469 -1.503 1.00 0.00 C ATOM 58 CD2 TYR A 4 -6.277 1.930 -0.685 1.00 0.00 C ATOM 59 CE1 TYR A 4 -5.345 3.678 -2.664 1.00 0.00 C ATOM 60 CE2 TYR A 4 -7.031 2.139 -1.846 1.00 0.00 C ATOM 61 CZ TYR A 4 -6.565 3.013 -2.836 1.00 0.00 C ATOM 62 OH TYR A 4 -7.299 3.216 -3.967 1.00 0.00 O ATOM 0 H TYR A 4 -2.798 4.770 1.205 1.00 0.00 H new ATOM 0 HA TYR A 4 -5.416 3.650 1.993 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -3.196 2.246 0.464 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -4.563 1.437 1.206 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -3.650 3.982 -1.371 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -6.636 1.256 0.078 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -4.985 4.352 -3.427 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -7.972 1.626 -1.978 1.00 0.00 H new ATOM 0 HH TYR A 4 -8.117 2.678 -3.927 1.00 0.00 H new ATOM 72 N VAL A 5 -4.367 2.966 4.119 1.00 0.00 N ATOM 73 CA VAL A 5 -3.761 2.629 5.396 1.00 0.00 C ATOM 74 C VAL A 5 -4.361 1.320 5.911 1.00 0.00 C ATOM 75 O VAL A 5 -5.526 1.022 5.653 1.00 0.00 O ATOM 76 CB VAL A 5 -3.930 3.791 6.377 1.00 0.00 C ATOM 77 CG1 VAL A 5 -5.366 3.863 6.900 1.00 0.00 C ATOM 78 CG2 VAL A 5 -2.931 3.684 7.531 1.00 0.00 C ATOM 0 H VAL A 5 -5.384 3.041 4.136 1.00 0.00 H new ATOM 0 HA VAL A 5 -2.689 2.471 5.280 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.723 4.716 5.839 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -5.459 4.697 7.595 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -6.051 4.009 6.064 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -5.613 2.934 7.413 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -3.072 4.522 8.214 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -3.093 2.748 8.067 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -1.915 3.705 7.136 1.00 0.00 H new ATOM 88 N CYS A 6 -3.537 0.572 6.630 1.00 0.00 N ATOM 89 CA CYS A 6 -3.972 -0.700 7.184 1.00 0.00 C ATOM 90 C CYS A 6 -4.788 -0.419 8.448 1.00 0.00 C ATOM 91 O CYS A 6 -4.439 0.459 9.234 1.00 0.00 O ATOM 92 CB CYS A 6 -2.789 -1.629 7.464 1.00 0.00 C ATOM 93 SG CYS A 6 -3.244 -3.368 7.807 1.00 0.00 S ATOM 0 H CYS A 6 -2.571 0.822 6.842 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.596 -1.222 6.458 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.116 -1.606 6.607 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.232 -1.239 8.316 1.00 0.00 H new ATOM 0 HG CYS A 6 -3.314 -4.027 6.689 1.00 0.00 H new ATOM 98 N THR A 7 -5.861 -1.182 8.602 1.00 0.00 N ATOM 99 CA THR A 7 -6.730 -1.026 9.756 1.00 0.00 C ATOM 100 C THR A 7 -6.324 -2.000 10.864 1.00 0.00 C ATOM 101 O THR A 7 -6.901 -1.986 11.950 1.00 0.00 O ATOM 102 CB THR A 7 -8.175 -1.208 9.288 1.00 0.00 C ATOM 103 OG1 THR A 7 -8.105 -2.282 8.354 1.00 0.00 O ATOM 104 CG2 THR A 7 -8.674 -0.024 8.457 1.00 0.00 C ATOM 0 H THR A 7 -6.148 -1.909 7.947 1.00 0.00 H new ATOM 0 HA THR A 7 -6.636 -0.030 10.190 1.00 0.00 H new ATOM 0 HB THR A 7 -8.823 -1.343 10.154 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.359 -1.959 7.464 1.00 0.00 H new ATOM 0 HG21 THR A 7 -9.704 -0.204 8.150 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.627 0.886 9.055 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.047 0.090 7.573 1.00 0.00 H new ATOM 112 N VAL A 8 -5.333 -2.822 10.552 1.00 0.00 N ATOM 113 CA VAL A 8 -4.843 -3.801 11.508 1.00 0.00 C ATOM 114 C VAL A 8 -3.791 -3.147 12.406 1.00 0.00 C ATOM 115 O VAL A 8 -3.816 -3.319 13.624 1.00 0.00 O ATOM 116 CB VAL A 8 -4.317 -5.034 10.771 1.00 0.00 C ATOM 117 CG1 VAL A 8 -3.998 -6.164 11.752 1.00 0.00 C ATOM 118 CG2 VAL A 8 -5.308 -5.498 9.702 1.00 0.00 C ATOM 0 H VAL A 8 -4.856 -2.830 9.651 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.652 -4.145 12.152 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.390 -4.755 10.269 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.626 -7.029 11.202 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.239 -5.829 12.459 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.902 -6.441 12.295 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -4.910 -6.376 9.193 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.258 -5.751 10.172 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.463 -4.698 8.978 1.00 0.00 H new ATOM 128 N CYS A 9 -2.891 -2.411 11.771 1.00 0.00 N ATOM 129 CA CYS A 9 -1.832 -1.730 12.498 1.00 0.00 C ATOM 130 C CYS A 9 -2.003 -0.223 12.296 1.00 0.00 C ATOM 131 O CYS A 9 -2.248 0.511 13.252 1.00 0.00 O ATOM 132 CB CYS A 9 -0.447 -2.211 12.061 1.00 0.00 C ATOM 133 SG CYS A 9 -0.279 -2.542 10.269 1.00 0.00 S ATOM 0 H CYS A 9 -2.873 -2.271 10.761 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.907 -1.964 13.560 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.290 -1.461 12.348 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.205 -3.122 12.609 1.00 0.00 H new ATOM 0 HG CYS A 9 -0.566 -3.787 10.029 1.00 0.00 H new ATOM 138 N GLY A 10 -1.867 0.193 11.046 1.00 0.00 N ATOM 139 CA GLY A 10 -2.003 1.599 10.706 1.00 0.00 C ATOM 140 C GLY A 10 -0.744 2.120 10.012 1.00 0.00 C ATOM 141 O GLY A 10 -0.063 3.026 10.487 1.00 0.00 O ATOM 0 H GLY A 10 -1.664 -0.419 10.256 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.865 1.737 10.054 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.191 2.179 11.610 1.00 0.00 H new ATOM 145 N TYR A 11 -0.445 1.518 8.858 1.00 0.00 N ATOM 146 CA TYR A 11 0.717 1.895 8.079 1.00 0.00 C ATOM 147 C TYR A 11 0.280 2.410 6.716 1.00 0.00 C ATOM 148 O TYR A 11 0.064 1.601 5.815 1.00 0.00 O ATOM 149 CB TYR A 11 1.640 0.689 7.931 1.00 0.00 C ATOM 150 CG TYR A 11 2.532 0.759 6.714 1.00 0.00 C ATOM 151 CD1 TYR A 11 3.763 1.422 6.787 1.00 0.00 C ATOM 152 CD2 TYR A 11 2.129 0.160 5.515 1.00 0.00 C ATOM 153 CE1 TYR A 11 4.591 1.487 5.659 1.00 0.00 C ATOM 154 CE2 TYR A 11 2.957 0.225 4.387 1.00 0.00 C ATOM 155 CZ TYR A 11 4.187 0.888 4.460 1.00 0.00 C ATOM 156 OH TYR A 11 4.994 0.951 3.362 1.00 0.00 O ATOM 0 H TYR A 11 -0.999 0.766 8.449 1.00 0.00 H new ATOM 0 HA TYR A 11 1.259 2.692 8.589 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.261 0.605 8.823 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.036 -0.217 7.877 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.074 1.883 7.713 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.180 -0.352 5.459 1.00 0.00 H new ATOM 0 HE1 TYR A 11 5.540 1.999 5.714 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.646 -0.236 3.461 1.00 0.00 H new ATOM 0 HH TYR A 11 4.566 0.484 2.614 1.00 0.00 H new ATOM 166 N GLU A 12 0.158 3.724 6.589 1.00 0.00 N ATOM 167 CA GLU A 12 -0.253 4.319 5.330 1.00 0.00 C ATOM 168 C GLU A 12 0.678 3.871 4.201 1.00 0.00 C ATOM 169 O GLU A 12 1.878 4.137 4.200 1.00 0.00 O ATOM 170 CB GLU A 12 -0.295 5.845 5.432 1.00 0.00 C ATOM 171 CG GLU A 12 1.012 6.392 6.011 1.00 0.00 C ATOM 172 CD GLU A 12 1.130 7.898 5.771 1.00 0.00 C ATOM 173 OE1 GLU A 12 0.321 8.473 5.027 1.00 0.00 O ATOM 174 OE2 GLU A 12 2.105 8.474 6.389 1.00 0.00 O ATOM 0 H GLU A 12 0.337 4.393 7.338 1.00 0.00 H new ATOM 0 HA GLU A 12 -1.262 3.975 5.101 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -0.468 6.274 4.445 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -1.131 6.148 6.062 1.00 0.00 H new ATOM 0 HG2 GLU A 12 1.054 6.186 7.081 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.859 5.880 5.554 1.00 0.00 H new ATOM 181 N TYR A 13 0.089 3.174 3.227 1.00 0.00 N ATOM 182 CA TYR A 13 0.833 2.676 2.088 1.00 0.00 C ATOM 183 C TYR A 13 1.507 3.833 1.365 1.00 0.00 C ATOM 184 O TYR A 13 2.685 3.720 1.030 1.00 0.00 O ATOM 185 CB TYR A 13 -0.113 1.930 1.151 1.00 0.00 C ATOM 186 CG TYR A 13 0.502 1.599 -0.188 1.00 0.00 C ATOM 187 CD1 TYR A 13 1.674 0.835 -0.251 1.00 0.00 C ATOM 188 CD2 TYR A 13 -0.100 2.055 -1.366 1.00 0.00 C ATOM 189 CE1 TYR A 13 2.243 0.528 -1.492 1.00 0.00 C ATOM 190 CE2 TYR A 13 0.470 1.748 -2.608 1.00 0.00 C ATOM 191 CZ TYR A 13 1.641 0.984 -2.671 1.00 0.00 C ATOM 192 OH TYR A 13 2.196 0.684 -3.880 1.00 0.00 O ATOM 0 H TYR A 13 -0.905 2.946 3.212 1.00 0.00 H new ATOM 0 HA TYR A 13 1.606 1.987 2.427 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.435 1.006 1.632 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.006 2.535 0.992 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.139 0.483 0.658 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.004 2.644 -1.318 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.147 -0.061 -1.540 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.006 2.101 -3.517 1.00 0.00 H new ATOM 0 HH TYR A 13 1.653 1.076 -4.596 1.00 0.00 H new ATOM 202 N ASP A 14 0.762 4.906 1.141 1.00 0.00 N ATOM 203 CA ASP A 14 1.309 6.067 0.458 1.00 0.00 C ATOM 204 C ASP A 14 1.996 5.617 -0.833 1.00 0.00 C ATOM 205 O ASP A 14 3.129 5.140 -0.837 1.00 0.00 O ATOM 206 CB ASP A 14 2.350 6.777 1.326 1.00 0.00 C ATOM 207 CG ASP A 14 1.776 7.732 2.374 1.00 0.00 C ATOM 208 OD1 ASP A 14 0.621 8.172 2.272 1.00 0.00 O ATOM 209 OD2 ASP A 14 2.577 8.026 3.340 1.00 0.00 O ATOM 0 H ASP A 14 -0.215 4.996 1.420 1.00 0.00 H new ATOM 0 HA ASP A 14 0.488 6.752 0.247 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.952 6.024 1.834 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.022 7.337 0.676 1.00 0.00 H new ATOM 214 N PRO A 15 1.274 5.782 -1.944 1.00 0.00 N ATOM 215 CA PRO A 15 1.728 5.428 -3.271 1.00 0.00 C ATOM 216 C PRO A 15 3.106 6.026 -3.517 1.00 0.00 C ATOM 217 O PRO A 15 3.902 5.411 -4.224 1.00 0.00 O ATOM 218 CB PRO A 15 0.691 6.036 -4.214 1.00 0.00 C ATOM 219 CG PRO A 15 -0.603 5.988 -3.358 1.00 0.00 C ATOM 220 CD PRO A 15 -0.061 6.340 -1.975 1.00 0.00 C ATOM 0 HA PRO A 15 1.819 4.351 -3.415 1.00 0.00 H new ATOM 0 HB2 PRO A 15 0.951 7.055 -4.502 1.00 0.00 H new ATOM 0 HB3 PRO A 15 0.591 5.461 -5.134 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -1.350 6.704 -3.701 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.072 5.004 -3.377 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.042 7.419 -1.821 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.684 5.917 -1.187 1.00 0.00 H new ATOM 228 N ALA A 16 3.358 7.192 -2.941 1.00 0.00 N ATOM 229 CA ALA A 16 4.642 7.850 -3.113 1.00 0.00 C ATOM 230 C ALA A 16 5.689 7.150 -2.243 1.00 0.00 C ATOM 231 O ALA A 16 6.887 7.264 -2.495 1.00 0.00 O ATOM 232 CB ALA A 16 4.504 9.336 -2.778 1.00 0.00 C ATOM 0 H ALA A 16 2.695 7.698 -2.354 1.00 0.00 H new ATOM 0 HA ALA A 16 4.974 7.780 -4.149 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.467 9.829 -2.907 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.771 9.792 -3.443 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.175 9.447 -1.745 1.00 0.00 H new ATOM 238 N LYS A 17 5.197 6.443 -1.236 1.00 0.00 N ATOM 239 CA LYS A 17 6.075 5.725 -0.327 1.00 0.00 C ATOM 240 C LYS A 17 6.351 4.328 -0.887 1.00 0.00 C ATOM 241 O LYS A 17 7.430 3.775 -0.682 1.00 0.00 O ATOM 242 CB LYS A 17 5.491 5.716 1.087 1.00 0.00 C ATOM 243 CG LYS A 17 6.591 5.883 2.136 1.00 0.00 C ATOM 244 CD LYS A 17 6.254 7.014 3.110 1.00 0.00 C ATOM 245 CE LYS A 17 6.919 6.784 4.469 1.00 0.00 C ATOM 246 NZ LYS A 17 8.139 7.611 4.595 1.00 0.00 N ATOM 0 H LYS A 17 4.202 6.352 -1.030 1.00 0.00 H new ATOM 0 HA LYS A 17 7.036 6.232 -0.247 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.762 6.520 1.188 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.959 4.780 1.259 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.718 4.951 2.686 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.540 6.094 1.643 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.585 7.966 2.696 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.173 7.080 3.236 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.221 7.031 5.269 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.173 5.730 4.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.578 7.443 5.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.811 7.356 3.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.887 8.616 4.508 1.00 0.00 H new ATOM 257 N GLY A 18 5.356 3.798 -1.584 1.00 0.00 N ATOM 258 CA GLY A 18 5.478 2.477 -2.176 1.00 0.00 C ATOM 259 C GLY A 18 6.142 1.500 -1.203 1.00 0.00 C ATOM 260 O GLY A 18 5.803 1.469 -0.021 1.00 0.00 O ATOM 0 H GLY A 18 4.462 4.260 -1.752 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.491 2.106 -2.453 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.064 2.538 -3.093 1.00 0.00 H new ATOM 264 N ASP A 19 7.075 0.726 -1.737 1.00 0.00 N ATOM 265 CA ASP A 19 7.790 -0.249 -0.931 1.00 0.00 C ATOM 266 C ASP A 19 9.198 -0.440 -1.498 1.00 0.00 C ATOM 267 O ASP A 19 9.403 -0.586 -2.701 1.00 0.00 O ATOM 268 CB ASP A 19 7.084 -1.606 -0.954 1.00 0.00 C ATOM 269 CG ASP A 19 5.556 -1.541 -0.899 1.00 0.00 C ATOM 270 OD1 ASP A 19 5.069 -1.086 0.206 1.00 0.00 O ATOM 271 OD2 ASP A 19 4.866 -1.907 -1.862 1.00 0.00 O ATOM 0 H ASP A 19 7.353 0.754 -2.718 1.00 0.00 H new ATOM 0 HA ASP A 19 7.826 0.122 0.093 1.00 0.00 H new ATOM 0 HB2 ASP A 19 7.378 -2.136 -1.860 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.438 -2.197 -0.110 1.00 0.00 H new ATOM 276 N PRO A 20 10.177 -0.434 -0.590 1.00 0.00 N ATOM 277 CA PRO A 20 11.581 -0.598 -0.903 1.00 0.00 C ATOM 278 C PRO A 20 11.928 -2.080 -0.927 1.00 0.00 C ATOM 279 O PRO A 20 12.608 -2.516 -1.854 1.00 0.00 O ATOM 280 CB PRO A 20 12.320 0.120 0.224 1.00 0.00 C ATOM 281 CG PRO A 20 11.376 -0.234 1.432 1.00 0.00 C ATOM 282 CD PRO A 20 9.972 -0.264 0.832 1.00 0.00 C ATOM 0 HA PRO A 20 11.849 -0.192 -1.879 1.00 0.00 H new ATOM 0 HB2 PRO A 20 13.334 -0.254 0.363 1.00 0.00 H new ATOM 0 HB3 PRO A 20 12.397 1.194 0.055 1.00 0.00 H new ATOM 0 HG2 PRO A 20 11.639 -1.196 1.871 1.00 0.00 H new ATOM 0 HG3 PRO A 20 11.452 0.510 2.225 1.00 0.00 H new ATOM 0 HD2 PRO A 20 9.383 -1.082 1.247 1.00 0.00 H new ATOM 0 HD3 PRO A 20 9.432 0.658 1.046 1.00 0.00 H new ATOM 290 N ASP A 21 11.466 -2.814 0.075 1.00 0.00 N ATOM 291 CA ASP A 21 11.742 -4.239 0.148 1.00 0.00 C ATOM 292 C ASP A 21 10.544 -5.015 -0.401 1.00 0.00 C ATOM 293 O ASP A 21 9.585 -5.279 0.323 1.00 0.00 O ATOM 294 CB ASP A 21 11.970 -4.682 1.594 1.00 0.00 C ATOM 295 CG ASP A 21 13.295 -4.227 2.209 1.00 0.00 C ATOM 296 OD1 ASP A 21 14.073 -3.495 1.580 1.00 0.00 O ATOM 297 OD2 ASP A 21 13.520 -4.661 3.403 1.00 0.00 O ATOM 0 H ASP A 21 10.903 -2.449 0.843 1.00 0.00 H new ATOM 0 HA ASP A 21 12.640 -4.439 -0.436 1.00 0.00 H new ATOM 0 HB2 ASP A 21 11.153 -4.302 2.207 1.00 0.00 H new ATOM 0 HB3 ASP A 21 11.922 -5.770 1.637 1.00 0.00 H new ATOM 302 N SER A 22 10.637 -5.359 -1.677 1.00 0.00 N ATOM 303 CA SER A 22 9.572 -6.100 -2.332 1.00 0.00 C ATOM 304 C SER A 22 9.677 -5.937 -3.850 1.00 0.00 C ATOM 305 O SER A 22 9.242 -6.807 -4.603 1.00 0.00 O ATOM 306 CB SER A 22 8.198 -5.639 -1.843 1.00 0.00 C ATOM 307 OG SER A 22 7.673 -6.499 -0.835 1.00 0.00 O ATOM 0 H SER A 22 11.433 -5.138 -2.275 1.00 0.00 H new ATOM 0 HA SER A 22 9.683 -7.154 -2.078 1.00 0.00 H new ATOM 0 HB2 SER A 22 8.275 -4.625 -1.450 1.00 0.00 H new ATOM 0 HB3 SER A 22 7.507 -5.603 -2.685 1.00 0.00 H new ATOM 0 HG SER A 22 8.183 -6.382 -0.007 1.00 0.00 H new ATOM 313 N GLY A 23 10.258 -4.816 -4.253 1.00 0.00 N ATOM 314 CA GLY A 23 10.426 -4.528 -5.667 1.00 0.00 C ATOM 315 C GLY A 23 9.311 -3.611 -6.176 1.00 0.00 C ATOM 316 O GLY A 23 8.572 -3.975 -7.089 1.00 0.00 O ATOM 0 H GLY A 23 10.618 -4.097 -3.625 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.394 -4.056 -5.833 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.424 -5.459 -6.234 1.00 0.00 H new ATOM 320 N ILE A 24 9.226 -2.440 -5.563 1.00 0.00 N ATOM 321 CA ILE A 24 8.215 -1.468 -5.942 1.00 0.00 C ATOM 322 C ILE A 24 8.878 -0.106 -6.160 1.00 0.00 C ATOM 323 O ILE A 24 9.775 0.278 -5.411 1.00 0.00 O ATOM 324 CB ILE A 24 7.083 -1.444 -4.913 1.00 0.00 C ATOM 325 CG1 ILE A 24 6.647 -2.863 -4.544 1.00 0.00 C ATOM 326 CG2 ILE A 24 5.911 -0.594 -5.408 1.00 0.00 C ATOM 327 CD1 ILE A 24 5.925 -3.536 -5.713 1.00 0.00 C ATOM 0 H ILE A 24 9.841 -2.142 -4.806 1.00 0.00 H new ATOM 0 HA ILE A 24 7.750 -1.751 -6.887 1.00 0.00 H new ATOM 0 HB ILE A 24 7.458 -0.976 -4.003 1.00 0.00 H new ATOM 0 HG12 ILE A 24 7.519 -3.453 -4.262 1.00 0.00 H new ATOM 0 HG13 ILE A 24 5.989 -2.831 -3.675 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.120 -0.593 -4.658 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.249 0.428 -5.579 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.528 -1.010 -6.340 1.00 0.00 H new ATOM 0 HD11 ILE A 24 5.626 -4.544 -5.424 1.00 0.00 H new ATOM 0 HD12 ILE A 24 5.040 -2.956 -5.977 1.00 0.00 H new ATOM 0 HD13 ILE A 24 6.594 -3.588 -6.572 1.00 0.00 H new ATOM 339 N LYS A 25 8.411 0.586 -7.188 1.00 0.00 N ATOM 340 CA LYS A 25 8.948 1.897 -7.514 1.00 0.00 C ATOM 341 C LYS A 25 8.118 2.972 -6.810 1.00 0.00 C ATOM 342 O LYS A 25 6.925 2.815 -6.558 1.00 0.00 O ATOM 343 CB LYS A 25 9.032 2.080 -9.030 1.00 0.00 C ATOM 344 CG LYS A 25 10.481 1.996 -9.513 1.00 0.00 C ATOM 345 CD LYS A 25 10.836 0.571 -9.941 1.00 0.00 C ATOM 346 CE LYS A 25 12.063 0.562 -10.854 1.00 0.00 C ATOM 347 NZ LYS A 25 11.662 0.333 -12.260 1.00 0.00 N ATOM 0 H LYS A 25 7.667 0.264 -7.807 1.00 0.00 H new ATOM 0 HA LYS A 25 9.970 1.992 -7.148 1.00 0.00 H new ATOM 0 HB2 LYS A 25 8.435 1.315 -9.526 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.608 3.045 -9.307 1.00 0.00 H new ATOM 0 HG2 LYS A 25 10.629 2.678 -10.350 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.152 2.318 -8.717 1.00 0.00 H new ATOM 0 HD2 LYS A 25 11.030 -0.040 -9.059 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.989 0.122 -10.460 1.00 0.00 H new ATOM 0 HE2 LYS A 25 12.592 1.511 -10.771 1.00 0.00 H new ATOM 0 HE3 LYS A 25 12.755 -0.218 -10.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 12.507 0.330 -12.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 11.177 -0.584 -12.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.020 1.092 -12.566 1.00 0.00 H new ATOM 358 N PRO A 26 8.786 4.084 -6.494 1.00 0.00 N ATOM 359 CA PRO A 26 8.199 5.226 -5.827 1.00 0.00 C ATOM 360 C PRO A 26 7.091 5.808 -6.692 1.00 0.00 C ATOM 361 O PRO A 26 7.396 6.462 -7.689 1.00 0.00 O ATOM 362 CB PRO A 26 9.348 6.219 -5.668 1.00 0.00 C ATOM 363 CG PRO A 26 10.379 5.814 -6.681 1.00 0.00 C ATOM 364 CD PRO A 26 10.188 4.302 -6.775 1.00 0.00 C ATOM 0 HA PRO A 26 7.752 4.973 -4.865 1.00 0.00 H new ATOM 0 HB2 PRO A 26 9.009 7.240 -5.841 1.00 0.00 H new ATOM 0 HB3 PRO A 26 9.757 6.186 -4.658 1.00 0.00 H new ATOM 0 HG2 PRO A 26 10.215 6.302 -7.642 1.00 0.00 H new ATOM 0 HG3 PRO A 26 11.387 6.075 -6.358 1.00 0.00 H new ATOM 0 HD2 PRO A 26 10.455 3.931 -7.765 1.00 0.00 H new ATOM 0 HD3 PRO A 26 10.820 3.779 -6.058 1.00 0.00 H new ATOM 372 N GLY A 27 5.846 5.566 -6.306 1.00 0.00 N ATOM 373 CA GLY A 27 4.715 6.075 -7.063 1.00 0.00 C ATOM 374 C GLY A 27 4.087 4.973 -7.918 1.00 0.00 C ATOM 375 O GLY A 27 4.118 5.041 -9.146 1.00 0.00 O ATOM 0 H GLY A 27 5.596 5.024 -5.479 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.968 6.480 -6.380 1.00 0.00 H new ATOM 0 HA3 GLY A 27 5.041 6.895 -7.703 1.00 0.00 H new ATOM 379 N THR A 28 3.532 3.982 -7.235 1.00 0.00 N ATOM 380 CA THR A 28 2.897 2.867 -7.916 1.00 0.00 C ATOM 381 C THR A 28 1.431 2.750 -7.496 1.00 0.00 C ATOM 382 O THR A 28 1.107 2.879 -6.317 1.00 0.00 O ATOM 383 CB THR A 28 3.715 1.607 -7.624 1.00 0.00 C ATOM 384 OG1 THR A 28 5.007 1.902 -8.149 1.00 0.00 O ATOM 385 CG2 THR A 28 3.247 0.402 -8.442 1.00 0.00 C ATOM 0 H THR A 28 3.509 3.928 -6.217 1.00 0.00 H new ATOM 0 HA THR A 28 2.882 3.020 -8.995 1.00 0.00 H new ATOM 0 HB THR A 28 3.651 1.371 -6.562 1.00 0.00 H new ATOM 0 HG1 THR A 28 5.646 1.995 -7.412 1.00 0.00 H new ATOM 0 HG21 THR A 28 3.861 -0.465 -8.197 1.00 0.00 H new ATOM 0 HG22 THR A 28 2.204 0.186 -8.208 1.00 0.00 H new ATOM 0 HG23 THR A 28 3.342 0.625 -9.505 1.00 0.00 H new ATOM 393 N LYS A 29 0.583 2.507 -8.485 1.00 0.00 N ATOM 394 CA LYS A 29 -0.842 2.372 -8.233 1.00 0.00 C ATOM 395 C LYS A 29 -1.074 1.223 -7.249 1.00 0.00 C ATOM 396 O LYS A 29 -0.426 0.182 -7.341 1.00 0.00 O ATOM 397 CB LYS A 29 -1.606 2.218 -9.549 1.00 0.00 C ATOM 398 CG LYS A 29 -1.355 3.412 -10.472 1.00 0.00 C ATOM 399 CD LYS A 29 -2.125 4.645 -9.996 1.00 0.00 C ATOM 400 CE LYS A 29 -3.306 4.945 -10.922 1.00 0.00 C ATOM 401 NZ LYS A 29 -4.573 4.486 -10.311 1.00 0.00 N ATOM 0 H LYS A 29 0.855 2.400 -9.462 1.00 0.00 H new ATOM 0 HA LYS A 29 -1.234 3.276 -7.767 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -1.298 1.298 -10.047 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -2.673 2.129 -9.346 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -0.288 3.634 -10.503 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.657 3.160 -11.488 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -2.486 4.483 -8.981 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -1.457 5.505 -9.963 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -3.358 6.016 -11.120 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.158 4.450 -11.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -5.364 4.697 -10.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -4.527 3.460 -10.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -4.720 4.977 -9.406 1.00 0.00 H new ATOM 412 N PHE A 30 -2.001 1.452 -6.330 1.00 0.00 N ATOM 413 CA PHE A 30 -2.327 0.450 -5.330 1.00 0.00 C ATOM 414 C PHE A 30 -3.080 -0.725 -5.957 1.00 0.00 C ATOM 415 O PHE A 30 -3.368 -1.713 -5.283 1.00 0.00 O ATOM 416 CB PHE A 30 -3.229 1.126 -4.297 1.00 0.00 C ATOM 417 CG PHE A 30 -3.578 0.239 -3.100 1.00 0.00 C ATOM 418 CD1 PHE A 30 -2.670 0.051 -2.105 1.00 0.00 C ATOM 419 CD2 PHE A 30 -4.796 -0.362 -3.031 1.00 0.00 C ATOM 420 CE1 PHE A 30 -2.993 -0.772 -0.994 1.00 0.00 C ATOM 421 CE2 PHE A 30 -5.120 -1.186 -1.920 1.00 0.00 C ATOM 422 CZ PHE A 30 -4.212 -1.373 -0.925 1.00 0.00 C ATOM 0 H PHE A 30 -2.536 2.317 -6.257 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.413 0.062 -4.880 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.737 2.029 -3.936 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.152 1.439 -4.785 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.703 0.528 -2.160 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.517 -0.213 -3.821 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -2.272 -0.921 -0.204 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -6.087 -1.664 -1.866 1.00 0.00 H new ATOM 0 HZ PHE A 30 -4.458 -1.999 -0.080 1.00 0.00 H new ATOM 432 N GLU A 31 -3.378 -0.579 -7.240 1.00 0.00 N ATOM 433 CA GLU A 31 -4.092 -1.616 -7.965 1.00 0.00 C ATOM 434 C GLU A 31 -3.122 -2.422 -8.831 1.00 0.00 C ATOM 435 O GLU A 31 -3.404 -3.566 -9.184 1.00 0.00 O ATOM 436 CB GLU A 31 -5.216 -1.017 -8.813 1.00 0.00 C ATOM 437 CG GLU A 31 -4.655 -0.079 -9.884 1.00 0.00 C ATOM 438 CD GLU A 31 -5.140 -0.486 -11.277 1.00 0.00 C ATOM 439 OE1 GLU A 31 -4.474 -1.444 -11.828 1.00 0.00 O ATOM 440 OE2 GLU A 31 -6.105 0.097 -11.792 1.00 0.00 O ATOM 0 H GLU A 31 -3.138 0.242 -7.796 1.00 0.00 H new ATOM 0 HA GLU A 31 -4.548 -2.291 -7.240 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -5.785 -1.817 -9.287 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -5.908 -0.471 -8.172 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -4.962 0.945 -9.673 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -3.566 -0.097 -9.854 1.00 0.00 H new ATOM 447 N ASP A 32 -2.000 -1.793 -9.149 1.00 0.00 N ATOM 448 CA ASP A 32 -0.987 -2.438 -9.967 1.00 0.00 C ATOM 449 C ASP A 32 -0.052 -3.250 -9.068 1.00 0.00 C ATOM 450 O ASP A 32 0.856 -3.921 -9.556 1.00 0.00 O ATOM 451 CB ASP A 32 -0.143 -1.404 -10.716 1.00 0.00 C ATOM 452 CG ASP A 32 -0.918 -0.531 -11.705 1.00 0.00 C ATOM 453 OD1 ASP A 32 -1.975 -1.078 -12.202 1.00 0.00 O ATOM 454 OD2 ASP A 32 -0.530 0.612 -11.987 1.00 0.00 O ATOM 0 H ASP A 32 -1.770 -0.844 -8.855 1.00 0.00 H new ATOM 0 HA ASP A 32 -1.494 -3.080 -10.687 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.343 -0.756 -9.986 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.647 -1.925 -11.256 1.00 0.00 H new ATOM 459 N LEU A 33 -0.307 -3.162 -7.771 1.00 0.00 N ATOM 460 CA LEU A 33 0.500 -3.880 -6.800 1.00 0.00 C ATOM 461 C LEU A 33 0.445 -5.378 -7.104 1.00 0.00 C ATOM 462 O LEU A 33 -0.557 -5.911 -7.576 1.00 0.00 O ATOM 463 CB LEU A 33 0.067 -3.526 -5.376 1.00 0.00 C ATOM 464 CG LEU A 33 0.447 -2.126 -4.887 1.00 0.00 C ATOM 465 CD1 LEU A 33 -0.297 -1.775 -3.598 1.00 0.00 C ATOM 466 CD2 LEU A 33 1.963 -1.994 -4.729 1.00 0.00 C ATOM 0 H LEU A 33 -1.061 -2.604 -7.370 1.00 0.00 H new ATOM 0 HA LEU A 33 1.544 -3.577 -6.876 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.016 -3.631 -5.310 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.500 -4.257 -4.694 1.00 0.00 H new ATOM 0 HG LEU A 33 0.138 -1.404 -5.643 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.009 -0.776 -3.272 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.371 -1.802 -3.779 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.042 -2.497 -2.822 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.206 -0.990 -4.381 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.318 -2.726 -4.004 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.446 -2.172 -5.690 1.00 0.00 H new ATOM 478 N PRO A 34 1.561 -6.054 -6.820 1.00 0.00 N ATOM 479 CA PRO A 34 1.728 -7.476 -7.026 1.00 0.00 C ATOM 480 C PRO A 34 0.469 -8.208 -6.583 1.00 0.00 C ATOM 481 O PRO A 34 -0.356 -7.607 -5.897 1.00 0.00 O ATOM 482 CB PRO A 34 2.921 -7.860 -6.154 1.00 0.00 C ATOM 483 CG PRO A 34 3.748 -6.612 -6.136 1.00 0.00 C ATOM 484 CD PRO A 34 2.757 -5.458 -6.265 1.00 0.00 C ATOM 0 HA PRO A 34 1.896 -7.737 -8.071 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.609 -8.151 -5.151 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.472 -8.702 -6.573 1.00 0.00 H new ATOM 0 HG2 PRO A 34 4.321 -6.535 -5.212 1.00 0.00 H new ATOM 0 HG3 PRO A 34 4.465 -6.606 -6.957 1.00 0.00 H new ATOM 0 HD2 PRO A 34 2.557 -4.999 -5.297 1.00 0.00 H new ATOM 0 HD3 PRO A 34 3.146 -4.674 -6.915 1.00 0.00 H new ATOM 492 N ASP A 35 0.345 -9.467 -6.975 1.00 0.00 N ATOM 493 CA ASP A 35 -0.819 -10.255 -6.607 1.00 0.00 C ATOM 494 C ASP A 35 -0.476 -11.131 -5.400 1.00 0.00 C ATOM 495 O ASP A 35 -1.146 -12.131 -5.145 1.00 0.00 O ATOM 496 CB ASP A 35 -1.247 -11.174 -7.752 1.00 0.00 C ATOM 497 CG ASP A 35 -1.444 -10.478 -9.101 1.00 0.00 C ATOM 498 OD1 ASP A 35 -2.180 -9.486 -9.206 1.00 0.00 O ATOM 499 OD2 ASP A 35 -0.794 -11.001 -10.084 1.00 0.00 O ATOM 0 H ASP A 35 1.032 -9.962 -7.544 1.00 0.00 H new ATOM 0 HA ASP A 35 -1.632 -9.567 -6.374 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.497 -11.956 -7.870 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.179 -11.666 -7.474 1.00 0.00 H new ATOM 504 N ASP A 36 0.566 -10.725 -4.691 1.00 0.00 N ATOM 505 CA ASP A 36 1.006 -11.460 -3.518 1.00 0.00 C ATOM 506 C ASP A 36 1.526 -10.476 -2.468 1.00 0.00 C ATOM 507 O ASP A 36 2.245 -10.865 -1.549 1.00 0.00 O ATOM 508 CB ASP A 36 2.142 -12.424 -3.866 1.00 0.00 C ATOM 509 CG ASP A 36 2.538 -13.389 -2.746 1.00 0.00 C ATOM 510 OD1 ASP A 36 1.676 -13.965 -2.065 1.00 0.00 O ATOM 511 OD2 ASP A 36 3.808 -13.542 -2.582 1.00 0.00 O ATOM 0 H ASP A 36 1.119 -9.895 -4.906 1.00 0.00 H new ATOM 0 HA ASP A 36 0.156 -12.026 -3.138 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.849 -13.006 -4.740 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.018 -11.841 -4.150 1.00 0.00 H new ATOM 516 N TRP A 37 1.141 -9.220 -2.640 1.00 0.00 N ATOM 517 CA TRP A 37 1.559 -8.176 -1.719 1.00 0.00 C ATOM 518 C TRP A 37 0.617 -8.204 -0.514 1.00 0.00 C ATOM 519 O TRP A 37 -0.570 -8.496 -0.656 1.00 0.00 O ATOM 520 CB TRP A 37 1.599 -6.814 -2.416 1.00 0.00 C ATOM 521 CG TRP A 37 2.218 -5.701 -1.569 1.00 0.00 C ATOM 522 CD1 TRP A 37 3.505 -5.332 -1.504 1.00 0.00 C ATOM 523 CD2 TRP A 37 1.520 -4.820 -0.663 1.00 0.00 C ATOM 524 NE1 TRP A 37 3.687 -4.282 -0.626 1.00 0.00 N ATOM 525 CE2 TRP A 37 2.441 -3.961 -0.099 1.00 0.00 C ATOM 526 CE3 TRP A 37 0.155 -4.752 -0.332 1.00 0.00 C ATOM 527 CZ2 TRP A 37 2.098 -2.972 0.831 1.00 0.00 C ATOM 528 CZ3 TRP A 37 -0.171 -3.758 0.598 1.00 0.00 C ATOM 529 CH2 TRP A 37 0.744 -2.885 1.176 1.00 0.00 C ATOM 0 H TRP A 37 0.544 -8.901 -3.403 1.00 0.00 H new ATOM 0 HA TRP A 37 2.576 -8.354 -1.370 1.00 0.00 H new ATOM 0 HB2 TRP A 37 2.164 -6.908 -3.343 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.584 -6.527 -2.689 1.00 0.00 H new ATOM 0 HD1 TRP A 37 4.300 -5.798 -2.068 1.00 0.00 H new ATOM 0 HE1 TRP A 37 4.572 -3.826 -0.405 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -0.583 -5.414 -0.761 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 2.838 -2.312 1.259 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -1.207 -3.662 0.887 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.412 -2.144 1.888 1.00 0.00 H new ATOM 540 N ALA A 38 1.180 -7.896 0.644 1.00 0.00 N ATOM 541 CA ALA A 38 0.405 -7.881 1.873 1.00 0.00 C ATOM 542 C ALA A 38 1.040 -6.899 2.860 1.00 0.00 C ATOM 543 O ALA A 38 2.242 -6.645 2.802 1.00 0.00 O ATOM 544 CB ALA A 38 0.318 -9.301 2.438 1.00 0.00 C ATOM 0 H ALA A 38 2.164 -7.655 0.758 1.00 0.00 H new ATOM 0 HA ALA A 38 -0.613 -7.543 1.681 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -0.263 -9.291 3.360 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -0.166 -9.953 1.711 1.00 0.00 H new ATOM 0 HB3 ALA A 38 1.322 -9.672 2.646 1.00 0.00 H new ATOM 550 N CYS A 39 0.204 -6.374 3.743 1.00 0.00 N ATOM 551 CA CYS A 39 0.668 -5.425 4.741 1.00 0.00 C ATOM 552 C CYS A 39 2.006 -5.923 5.291 1.00 0.00 C ATOM 553 O CYS A 39 2.073 -6.807 6.142 1.00 0.00 O ATOM 554 CB CYS A 39 -0.365 -5.221 5.851 1.00 0.00 C ATOM 555 SG CYS A 39 0.101 -3.982 7.115 1.00 0.00 S ATOM 0 H CYS A 39 -0.792 -6.588 3.788 1.00 0.00 H new ATOM 0 HA CYS A 39 0.807 -4.447 4.280 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.310 -4.920 5.398 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.539 -6.176 6.346 1.00 0.00 H new ATOM 0 HG CYS A 39 -0.971 -3.527 7.692 1.00 0.00 H new ATOM 560 N PRO A 40 3.084 -5.325 4.778 1.00 0.00 N ATOM 561 CA PRO A 40 4.446 -5.637 5.154 1.00 0.00 C ATOM 562 C PRO A 40 4.692 -5.199 6.591 1.00 0.00 C ATOM 563 O PRO A 40 5.773 -5.464 7.116 1.00 0.00 O ATOM 564 CB PRO A 40 5.313 -4.840 4.182 1.00 0.00 C ATOM 565 CG PRO A 40 4.398 -4.347 3.081 1.00 0.00 C ATOM 566 CD PRO A 40 3.041 -4.282 3.777 1.00 0.00 C ATOM 0 HA PRO A 40 4.666 -6.703 5.105 1.00 0.00 H new ATOM 0 HB2 PRO A 40 5.793 -4.003 4.689 1.00 0.00 H new ATOM 0 HB3 PRO A 40 6.108 -5.463 3.773 1.00 0.00 H new ATOM 0 HG2 PRO A 40 4.707 -3.372 2.704 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.385 -5.028 2.230 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.877 -3.305 4.232 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.227 -4.446 3.071 1.00 0.00 H new ATOM 574 N VAL A 41 3.707 -4.547 7.190 1.00 0.00 N ATOM 575 CA VAL A 41 3.841 -4.083 8.560 1.00 0.00 C ATOM 576 C VAL A 41 3.454 -5.213 9.517 1.00 0.00 C ATOM 577 O VAL A 41 4.300 -5.732 10.243 1.00 0.00 O ATOM 578 CB VAL A 41 3.010 -2.814 8.767 1.00 0.00 C ATOM 579 CG1 VAL A 41 3.162 -2.286 10.195 1.00 0.00 C ATOM 580 CG2 VAL A 41 3.384 -1.741 7.743 1.00 0.00 C ATOM 0 H VAL A 41 2.812 -4.329 6.751 1.00 0.00 H new ATOM 0 HA VAL A 41 4.876 -3.816 8.773 1.00 0.00 H new ATOM 0 HB VAL A 41 1.962 -3.071 8.615 1.00 0.00 H new ATOM 0 HG11 VAL A 41 2.562 -1.384 10.315 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.824 -3.044 10.901 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.209 -2.053 10.387 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.779 -0.850 7.912 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.439 -1.489 7.849 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.201 -2.118 6.737 1.00 0.00 H new ATOM 590 N CYS A 42 2.176 -5.560 9.486 1.00 0.00 N ATOM 591 CA CYS A 42 1.667 -6.619 10.341 1.00 0.00 C ATOM 592 C CYS A 42 1.549 -7.896 9.506 1.00 0.00 C ATOM 593 O CYS A 42 1.952 -8.970 9.947 1.00 0.00 O ATOM 594 CB CYS A 42 0.335 -6.234 10.986 1.00 0.00 C ATOM 595 SG CYS A 42 -1.024 -5.906 9.806 1.00 0.00 S ATOM 0 H CYS A 42 1.477 -5.127 8.882 1.00 0.00 H new ATOM 0 HA CYS A 42 2.359 -6.788 11.166 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.028 -7.035 11.658 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.488 -5.345 11.598 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.577 -5.188 8.818 1.00 0.00 H new ATOM 600 N GLY A 43 0.993 -7.735 8.314 1.00 0.00 N ATOM 601 CA GLY A 43 0.816 -8.862 7.413 1.00 0.00 C ATOM 602 C GLY A 43 -0.557 -8.815 6.740 1.00 0.00 C ATOM 603 O GLY A 43 -0.706 -9.241 5.595 1.00 0.00 O ATOM 0 H GLY A 43 0.659 -6.842 7.951 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.598 -8.851 6.654 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.922 -9.795 7.967 1.00 0.00 H new ATOM 607 N ALA A 44 -1.525 -8.294 7.479 1.00 0.00 N ATOM 608 CA ALA A 44 -2.881 -8.186 6.968 1.00 0.00 C ATOM 609 C ALA A 44 -2.844 -8.145 5.439 1.00 0.00 C ATOM 610 O ALA A 44 -2.053 -7.407 4.853 1.00 0.00 O ATOM 611 CB ALA A 44 -3.557 -6.952 7.568 1.00 0.00 C ATOM 0 H ALA A 44 -1.397 -7.942 8.428 1.00 0.00 H new ATOM 0 HA ALA A 44 -3.471 -9.055 7.260 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -4.574 -6.872 7.184 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -3.585 -7.044 8.654 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -2.994 -6.060 7.294 1.00 0.00 H new ATOM 617 N SER A 45 -3.708 -8.948 4.836 1.00 0.00 N ATOM 618 CA SER A 45 -3.784 -9.013 3.386 1.00 0.00 C ATOM 619 C SER A 45 -4.081 -7.624 2.815 1.00 0.00 C ATOM 620 O SER A 45 -4.134 -6.643 3.555 1.00 0.00 O ATOM 621 CB SER A 45 -4.851 -10.012 2.934 1.00 0.00 C ATOM 622 OG SER A 45 -4.342 -10.941 1.981 1.00 0.00 O ATOM 0 H SER A 45 -4.362 -9.559 5.325 1.00 0.00 H new ATOM 0 HA SER A 45 -2.821 -9.356 3.008 1.00 0.00 H new ATOM 0 HB2 SER A 45 -5.231 -10.553 3.800 1.00 0.00 H new ATOM 0 HB3 SER A 45 -5.693 -9.472 2.500 1.00 0.00 H new ATOM 0 HG SER A 45 -5.053 -11.563 1.719 1.00 0.00 H new ATOM 628 N LYS A 46 -4.266 -7.586 1.504 1.00 0.00 N ATOM 629 CA LYS A 46 -4.556 -6.335 0.825 1.00 0.00 C ATOM 630 C LYS A 46 -6.071 -6.129 0.770 1.00 0.00 C ATOM 631 O LYS A 46 -6.600 -5.648 -0.231 1.00 0.00 O ATOM 632 CB LYS A 46 -3.881 -6.300 -0.547 1.00 0.00 C ATOM 633 CG LYS A 46 -3.836 -4.874 -1.101 1.00 0.00 C ATOM 634 CD LYS A 46 -3.355 -4.865 -2.553 1.00 0.00 C ATOM 635 CE LYS A 46 -4.507 -4.555 -3.511 1.00 0.00 C ATOM 636 NZ LYS A 46 -4.395 -5.374 -4.738 1.00 0.00 N ATOM 0 H LYS A 46 -4.221 -8.402 0.894 1.00 0.00 H new ATOM 0 HA LYS A 46 -4.139 -5.495 1.381 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.868 -6.695 -0.468 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -4.422 -6.946 -1.239 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -4.827 -4.425 -1.040 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -3.171 -4.263 -0.490 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -2.567 -4.122 -2.674 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.921 -5.833 -2.802 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.460 -4.753 -3.020 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -4.497 -3.497 -3.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.184 -5.151 -5.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.494 -5.165 -5.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -4.427 -6.383 -4.486 1.00 0.00 H new ATOM 647 N ASP A 47 -6.727 -6.503 1.859 1.00 0.00 N ATOM 648 CA ASP A 47 -8.171 -6.365 1.947 1.00 0.00 C ATOM 649 C ASP A 47 -8.538 -5.736 3.293 1.00 0.00 C ATOM 650 O ASP A 47 -9.711 -5.684 3.659 1.00 0.00 O ATOM 651 CB ASP A 47 -8.861 -7.728 1.859 1.00 0.00 C ATOM 652 CG ASP A 47 -9.447 -8.069 0.488 1.00 0.00 C ATOM 653 OD1 ASP A 47 -10.206 -7.281 -0.097 1.00 0.00 O ATOM 654 OD2 ASP A 47 -9.090 -9.214 0.012 1.00 0.00 O ATOM 0 H ASP A 47 -6.285 -6.901 2.688 1.00 0.00 H new ATOM 0 HA ASP A 47 -8.501 -5.739 1.118 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.142 -8.500 2.132 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -9.662 -7.761 2.598 1.00 0.00 H new ATOM 659 N ALA A 48 -7.512 -5.273 3.992 1.00 0.00 N ATOM 660 CA ALA A 48 -7.712 -4.649 5.289 1.00 0.00 C ATOM 661 C ALA A 48 -7.561 -3.133 5.149 1.00 0.00 C ATOM 662 O ALA A 48 -8.084 -2.376 5.966 1.00 0.00 O ATOM 663 CB ALA A 48 -6.727 -5.242 6.298 1.00 0.00 C ATOM 0 H ALA A 48 -6.540 -5.317 3.685 1.00 0.00 H new ATOM 0 HA ALA A 48 -8.718 -4.848 5.660 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -6.877 -4.774 7.271 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -6.895 -6.316 6.382 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -5.707 -5.059 5.961 1.00 0.00 H new ATOM 669 N PHE A 49 -6.845 -2.735 4.108 1.00 0.00 N ATOM 670 CA PHE A 49 -6.619 -1.322 3.851 1.00 0.00 C ATOM 671 C PHE A 49 -7.906 -0.637 3.389 1.00 0.00 C ATOM 672 O PHE A 49 -8.770 -1.272 2.785 1.00 0.00 O ATOM 673 CB PHE A 49 -5.577 -1.232 2.734 1.00 0.00 C ATOM 674 CG PHE A 49 -4.147 -1.520 3.193 1.00 0.00 C ATOM 675 CD1 PHE A 49 -3.699 -2.803 3.260 1.00 0.00 C ATOM 676 CD2 PHE A 49 -3.322 -0.494 3.534 1.00 0.00 C ATOM 677 CE1 PHE A 49 -2.371 -3.070 3.686 1.00 0.00 C ATOM 678 CE2 PHE A 49 -1.994 -0.761 3.960 1.00 0.00 C ATOM 679 CZ PHE A 49 -1.547 -2.043 4.027 1.00 0.00 C ATOM 0 H PHE A 49 -6.414 -3.366 3.432 1.00 0.00 H new ATOM 0 HA PHE A 49 -6.282 -0.827 4.762 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -5.843 -1.936 1.945 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -5.613 -0.234 2.297 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -4.353 -3.618 2.989 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -3.677 0.525 3.481 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -2.015 -4.088 3.739 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -1.339 0.054 4.231 1.00 0.00 H new ATOM 0 HZ PHE A 49 -0.537 -2.246 4.351 1.00 0.00 H new ATOM 689 N GLU A 50 -7.994 0.651 3.689 1.00 0.00 N ATOM 690 CA GLU A 50 -9.161 1.429 3.312 1.00 0.00 C ATOM 691 C GLU A 50 -8.748 2.851 2.926 1.00 0.00 C ATOM 692 O GLU A 50 -8.111 3.551 3.711 1.00 0.00 O ATOM 693 CB GLU A 50 -10.197 1.446 4.438 1.00 0.00 C ATOM 694 CG GLU A 50 -9.561 1.875 5.762 1.00 0.00 C ATOM 695 CD GLU A 50 -10.630 2.302 6.770 1.00 0.00 C ATOM 696 OE1 GLU A 50 -11.272 3.346 6.588 1.00 0.00 O ATOM 697 OE2 GLU A 50 -10.783 1.504 7.773 1.00 0.00 O ATOM 0 H GLU A 50 -7.276 1.175 4.189 1.00 0.00 H new ATOM 0 HA GLU A 50 -9.623 0.957 2.445 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -11.007 2.129 4.181 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -10.638 0.455 4.546 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -8.977 1.052 6.173 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -8.870 2.700 5.587 1.00 0.00 H new ATOM 704 N LYS A 51 -9.129 3.236 1.717 1.00 0.00 N ATOM 705 CA LYS A 51 -8.806 4.562 1.217 1.00 0.00 C ATOM 706 C LYS A 51 -9.031 5.589 2.328 1.00 0.00 C ATOM 707 O LYS A 51 -10.166 5.987 2.589 1.00 0.00 O ATOM 708 CB LYS A 51 -9.590 4.858 -0.063 1.00 0.00 C ATOM 709 CG LYS A 51 -9.237 6.240 -0.616 1.00 0.00 C ATOM 710 CD LYS A 51 -10.383 6.804 -1.457 1.00 0.00 C ATOM 711 CE LYS A 51 -9.850 7.667 -2.602 1.00 0.00 C ATOM 712 NZ LYS A 51 -10.964 8.339 -3.307 1.00 0.00 N ATOM 0 H LYS A 51 -9.658 2.653 1.069 1.00 0.00 H new ATOM 0 HA LYS A 51 -7.754 4.619 0.938 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -9.372 4.096 -0.812 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -10.659 4.807 0.141 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -9.017 6.920 0.207 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -8.335 6.173 -1.224 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -10.979 5.986 -1.861 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -11.044 7.399 -0.826 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -9.157 8.412 -2.211 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.290 7.047 -3.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -10.584 8.921 -4.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -11.610 7.623 -3.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -11.481 8.946 -2.640 1.00 0.00 H new ATOM 723 N GLN A 52 -7.933 5.990 2.951 1.00 0.00 N ATOM 724 CA GLN A 52 -7.997 6.964 4.028 1.00 0.00 C ATOM 725 C GLN A 52 -9.133 6.616 4.992 1.00 0.00 C ATOM 726 O GLN A 52 -10.242 7.131 4.861 1.00 0.00 O ATOM 727 CB GLN A 52 -8.161 8.381 3.476 1.00 0.00 C ATOM 728 CG GLN A 52 -7.964 9.425 4.577 1.00 0.00 C ATOM 729 CD GLN A 52 -9.203 10.310 4.722 1.00 0.00 C ATOM 730 OE1 GLN A 52 -10.162 10.207 3.975 1.00 0.00 O ATOM 731 NE2 GLN A 52 -9.130 11.183 5.723 1.00 0.00 N ATOM 732 OXT GLN A 52 -8.875 5.796 5.900 1.00 0.00 O ATOM 0 H GLN A 52 -6.994 5.658 2.731 1.00 0.00 H new ATOM 0 HA GLN A 52 -7.057 6.930 4.579 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -7.439 8.550 2.677 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -9.153 8.492 3.038 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -7.757 8.926 5.523 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -7.096 10.043 4.346 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -8.297 11.216 6.311 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -9.907 11.819 5.903 1.00 0.00 H new TER 741 GLN A 52