USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=14 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 100:sc= 0.959 USER MOD Set 1.2: A 9 CYS SG : rot -88:sc= -0.331 USER MOD Set 1.3: A 39 CYS SG : rot 154:sc= 0.766 USER MOD Set 1.4: A 42 CYS SG : rot -43:sc= 0.865 USER MOD Single : A 1 MET CE :methyl 150:sc= -0.249 (180deg=-1.02) USER MOD Single : A 1 MET N :NH3+ 157:sc= 0.135 (180deg=-0.211) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -84:sc= 0.716 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot -5:sc= -2.48! USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 74:sc= 0.175 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 106:sc= 1.08 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+ -176:sc= 0 (180deg=-0.0129) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN : amide:sc= -0.0131 X(o=-0.013,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -5.160 12.600 -4.030 1.00 0.00 N ATOM 2 CA MET A 1 -5.904 11.913 -2.988 1.00 0.00 C ATOM 3 C MET A 1 -6.085 10.433 -3.329 1.00 0.00 C ATOM 4 O MET A 1 -6.898 10.084 -4.185 1.00 0.00 O ATOM 5 CB MET A 1 -7.275 12.571 -2.821 1.00 0.00 C ATOM 6 CG MET A 1 -7.230 13.670 -1.757 1.00 0.00 C ATOM 7 SD MET A 1 -6.791 15.228 -2.508 1.00 0.00 S ATOM 8 CE MET A 1 -5.099 15.372 -1.958 1.00 0.00 C ATOM 0 H1 MET A 1 -5.373 13.617 -3.995 1.00 0.00 H new ATOM 0 H2 MET A 1 -4.141 12.455 -3.882 1.00 0.00 H new ATOM 0 H3 MET A 1 -5.433 12.221 -4.959 1.00 0.00 H new ATOM 0 HA MET A 1 -5.341 11.985 -2.057 1.00 0.00 H new ATOM 0 HB2 MET A 1 -7.598 12.994 -3.772 1.00 0.00 H new ATOM 0 HB3 MET A 1 -8.012 11.818 -2.541 1.00 0.00 H new ATOM 0 HG2 MET A 1 -8.200 13.753 -1.267 1.00 0.00 H new ATOM 0 HG3 MET A 1 -6.505 13.411 -0.986 1.00 0.00 H new ATOM 0 HE1 MET A 1 -4.523 15.930 -2.696 1.00 0.00 H new ATOM 0 HE2 MET A 1 -5.070 15.897 -1.003 1.00 0.00 H new ATOM 0 HE3 MET A 1 -4.669 14.377 -1.839 1.00 0.00 H new ATOM 20 N ASP A 2 -5.316 9.601 -2.642 1.00 0.00 N ATOM 21 CA ASP A 2 -5.382 8.166 -2.862 1.00 0.00 C ATOM 22 C ASP A 2 -4.467 7.459 -1.860 1.00 0.00 C ATOM 23 O ASP A 2 -3.474 6.845 -2.247 1.00 0.00 O ATOM 24 CB ASP A 2 -4.910 7.802 -4.271 1.00 0.00 C ATOM 25 CG ASP A 2 -4.995 6.314 -4.617 1.00 0.00 C ATOM 26 OD1 ASP A 2 -4.244 5.489 -4.076 1.00 0.00 O ATOM 27 OD2 ASP A 2 -5.889 6.009 -5.495 1.00 0.00 O ATOM 0 H ASP A 2 -4.644 9.893 -1.933 1.00 0.00 H new ATOM 0 HA ASP A 2 -6.419 7.853 -2.737 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -5.504 8.362 -4.993 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.877 8.128 -4.387 1.00 0.00 H new ATOM 32 N ILE A 3 -4.835 7.568 -0.592 1.00 0.00 N ATOM 33 CA ILE A 3 -4.060 6.946 0.468 1.00 0.00 C ATOM 34 C ILE A 3 -4.828 5.741 1.016 1.00 0.00 C ATOM 35 O ILE A 3 -6.055 5.724 1.084 1.00 0.00 O ATOM 36 CB ILE A 3 -3.691 7.977 1.537 1.00 0.00 C ATOM 37 CG1 ILE A 3 -2.718 9.019 0.980 1.00 0.00 C ATOM 38 CG2 ILE A 3 -3.142 7.294 2.791 1.00 0.00 C ATOM 39 CD1 ILE A 3 -3.252 10.437 1.196 1.00 0.00 C ATOM 0 H ILE A 3 -5.660 8.078 -0.275 1.00 0.00 H new ATOM 0 HA ILE A 3 -3.114 6.571 0.078 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.598 8.506 1.829 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.748 8.913 1.467 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.561 8.844 -0.084 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.888 8.049 3.535 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.897 6.622 3.199 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.250 6.723 2.533 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -2.542 11.159 0.791 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -4.210 10.546 0.688 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -3.384 10.617 2.263 1.00 0.00 H new ATOM 51 N TYR A 4 -4.066 4.719 1.411 1.00 0.00 N ATOM 52 CA TYR A 4 -4.640 3.503 1.951 1.00 0.00 C ATOM 53 C TYR A 4 -3.920 3.119 3.236 1.00 0.00 C ATOM 54 O TYR A 4 -2.696 2.998 3.217 1.00 0.00 O ATOM 55 CB TYR A 4 -4.532 2.388 0.916 1.00 0.00 C ATOM 56 CG TYR A 4 -5.495 2.541 -0.238 1.00 0.00 C ATOM 57 CD1 TYR A 4 -5.198 3.422 -1.285 1.00 0.00 C ATOM 58 CD2 TYR A 4 -6.683 1.802 -0.261 1.00 0.00 C ATOM 59 CE1 TYR A 4 -6.089 3.564 -2.355 1.00 0.00 C ATOM 60 CE2 TYR A 4 -7.575 1.944 -1.331 1.00 0.00 C ATOM 61 CZ TYR A 4 -7.278 2.825 -2.378 1.00 0.00 C ATOM 62 OH TYR A 4 -8.147 2.963 -3.420 1.00 0.00 O ATOM 0 H TYR A 4 -3.047 4.718 1.363 1.00 0.00 H new ATOM 0 HA TYR A 4 -5.693 3.664 2.183 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -3.514 2.361 0.528 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -4.712 1.431 1.405 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -4.281 3.992 -1.267 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -6.912 1.122 0.546 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -5.859 4.243 -3.163 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -8.492 1.374 -1.349 1.00 0.00 H new ATOM 0 HH TYR A 4 -8.921 2.378 -3.280 1.00 0.00 H new ATOM 72 N VAL A 5 -4.676 2.936 4.308 1.00 0.00 N ATOM 73 CA VAL A 5 -4.088 2.567 5.584 1.00 0.00 C ATOM 74 C VAL A 5 -4.670 1.227 6.041 1.00 0.00 C ATOM 75 O VAL A 5 -5.826 0.920 5.755 1.00 0.00 O ATOM 76 CB VAL A 5 -4.300 3.689 6.602 1.00 0.00 C ATOM 77 CG1 VAL A 5 -5.736 3.686 7.131 1.00 0.00 C ATOM 78 CG2 VAL A 5 -3.293 3.586 7.750 1.00 0.00 C ATOM 0 H VAL A 5 -5.691 3.036 4.319 1.00 0.00 H new ATOM 0 HA VAL A 5 -3.010 2.436 5.484 1.00 0.00 H new ATOM 0 HB VAL A 5 -4.132 4.638 6.093 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -5.860 4.493 7.853 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -6.429 3.831 6.302 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -5.943 2.732 7.615 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -3.466 4.395 8.459 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -3.415 2.628 8.256 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -2.280 3.661 7.354 1.00 0.00 H new ATOM 88 N CYS A 6 -3.843 0.467 6.743 1.00 0.00 N ATOM 89 CA CYS A 6 -4.261 -0.832 7.241 1.00 0.00 C ATOM 90 C CYS A 6 -5.168 -0.612 8.454 1.00 0.00 C ATOM 91 O CYS A 6 -5.004 0.362 9.187 1.00 0.00 O ATOM 92 CB CYS A 6 -3.063 -1.721 7.579 1.00 0.00 C ATOM 93 SG CYS A 6 -3.481 -3.462 7.957 1.00 0.00 S ATOM 0 H CYS A 6 -2.885 0.726 6.979 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.815 -1.361 6.465 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.367 -1.703 6.740 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.541 -1.293 8.435 1.00 0.00 H new ATOM 0 HG CYS A 6 -3.256 -4.199 6.910 1.00 0.00 H new ATOM 98 N THR A 7 -6.105 -1.533 8.627 1.00 0.00 N ATOM 99 CA THR A 7 -7.038 -1.451 9.738 1.00 0.00 C ATOM 100 C THR A 7 -6.664 -2.463 10.823 1.00 0.00 C ATOM 101 O THR A 7 -7.462 -2.744 11.716 1.00 0.00 O ATOM 102 CB THR A 7 -8.450 -1.648 9.184 1.00 0.00 C ATOM 103 OG1 THR A 7 -8.308 -2.702 8.236 1.00 0.00 O ATOM 104 CG2 THR A 7 -8.923 -0.456 8.349 1.00 0.00 C ATOM 0 H THR A 7 -6.238 -2.339 8.017 1.00 0.00 H new ATOM 0 HA THR A 7 -6.996 -0.474 10.220 1.00 0.00 H new ATOM 0 HB THR A 7 -9.144 -1.811 10.009 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.006 -2.333 7.380 1.00 0.00 H new ATOM 0 HG21 THR A 7 -9.931 -0.647 7.980 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.927 0.442 8.967 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.248 -0.313 7.505 1.00 0.00 H new ATOM 112 N VAL A 8 -5.450 -2.982 10.711 1.00 0.00 N ATOM 113 CA VAL A 8 -4.961 -3.956 11.672 1.00 0.00 C ATOM 114 C VAL A 8 -3.889 -3.306 12.550 1.00 0.00 C ATOM 115 O VAL A 8 -3.904 -3.461 13.770 1.00 0.00 O ATOM 116 CB VAL A 8 -4.460 -5.204 10.942 1.00 0.00 C ATOM 117 CG1 VAL A 8 -4.037 -6.287 11.937 1.00 0.00 C ATOM 118 CG2 VAL A 8 -5.518 -5.733 9.972 1.00 0.00 C ATOM 0 H VAL A 8 -4.791 -2.746 9.969 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.767 -4.282 12.330 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.583 -4.923 10.359 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.685 -7.163 11.393 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.235 -5.907 12.570 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.889 -6.564 12.558 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -5.137 -6.620 9.466 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.422 -5.990 10.524 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.750 -4.966 9.233 1.00 0.00 H new ATOM 128 N CYS A 9 -2.986 -2.593 11.895 1.00 0.00 N ATOM 129 CA CYS A 9 -1.909 -1.919 12.600 1.00 0.00 C ATOM 130 C CYS A 9 -2.064 -0.412 12.388 1.00 0.00 C ATOM 131 O CYS A 9 -2.334 0.327 13.333 1.00 0.00 O ATOM 132 CB CYS A 9 -0.536 -2.421 12.149 1.00 0.00 C ATOM 133 SG CYS A 9 -0.414 -2.827 10.368 1.00 0.00 S ATOM 0 H CYS A 9 -2.978 -2.467 10.883 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.973 -2.143 13.665 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.209 -1.661 12.386 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.281 -3.309 12.728 1.00 0.00 H new ATOM 0 HG CYS A 9 -0.757 -4.067 10.181 1.00 0.00 H new ATOM 138 N GLY A 10 -1.887 -0.001 11.141 1.00 0.00 N ATOM 139 CA GLY A 10 -2.004 1.405 10.792 1.00 0.00 C ATOM 140 C GLY A 10 -0.820 1.858 9.936 1.00 0.00 C ATOM 141 O GLY A 10 -0.034 2.723 10.315 1.00 0.00 O ATOM 0 H GLY A 10 -1.663 -0.617 10.359 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.935 1.572 10.250 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.052 2.006 11.700 1.00 0.00 H new ATOM 145 N TYR A 11 -0.709 1.244 8.756 1.00 0.00 N ATOM 146 CA TYR A 11 0.360 1.559 7.830 1.00 0.00 C ATOM 147 C TYR A 11 -0.201 2.306 6.629 1.00 0.00 C ATOM 148 O TYR A 11 -0.670 1.659 5.693 1.00 0.00 O ATOM 149 CB TYR A 11 1.048 0.269 7.392 1.00 0.00 C ATOM 150 CG TYR A 11 1.960 0.446 6.202 1.00 0.00 C ATOM 151 CD1 TYR A 11 3.162 1.149 6.340 1.00 0.00 C ATOM 152 CD2 TYR A 11 1.603 -0.093 4.960 1.00 0.00 C ATOM 153 CE1 TYR A 11 4.008 1.313 5.236 1.00 0.00 C ATOM 154 CE2 TYR A 11 2.449 0.071 3.856 1.00 0.00 C ATOM 155 CZ TYR A 11 3.651 0.774 3.994 1.00 0.00 C ATOM 156 OH TYR A 11 4.475 0.933 2.919 1.00 0.00 O ATOM 0 H TYR A 11 -1.353 0.525 8.426 1.00 0.00 H new ATOM 0 HA TYR A 11 1.094 2.199 8.319 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.626 -0.126 8.227 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.288 -0.474 7.150 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.437 1.565 7.298 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.675 -0.635 4.853 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.936 1.855 5.343 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.174 -0.345 2.898 1.00 0.00 H new ATOM 0 HH TYR A 11 4.079 0.497 2.136 1.00 0.00 H new ATOM 166 N GLU A 12 -0.145 3.629 6.673 1.00 0.00 N ATOM 167 CA GLU A 12 -0.653 4.437 5.578 1.00 0.00 C ATOM 168 C GLU A 12 0.234 4.273 4.342 1.00 0.00 C ATOM 169 O GLU A 12 1.312 4.854 4.230 1.00 0.00 O ATOM 170 CB GLU A 12 -0.760 5.907 5.985 1.00 0.00 C ATOM 171 CG GLU A 12 0.589 6.442 6.470 1.00 0.00 C ATOM 172 CD GLU A 12 0.423 7.278 7.740 1.00 0.00 C ATOM 173 OE1 GLU A 12 0.052 8.459 7.661 1.00 0.00 O ATOM 174 OE2 GLU A 12 0.694 6.660 8.839 1.00 0.00 O ATOM 0 H GLU A 12 0.245 4.162 7.451 1.00 0.00 H new ATOM 0 HA GLU A 12 -1.656 4.089 5.330 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -1.106 6.498 5.137 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -1.504 6.016 6.775 1.00 0.00 H new ATOM 0 HG2 GLU A 12 1.266 5.610 6.664 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.046 7.049 5.688 1.00 0.00 H new ATOM 181 N TYR A 13 -0.251 3.457 3.403 1.00 0.00 N ATOM 182 CA TYR A 13 0.470 3.195 2.174 1.00 0.00 C ATOM 183 C TYR A 13 0.573 4.473 1.353 1.00 0.00 C ATOM 184 O TYR A 13 -0.461 5.047 1.014 1.00 0.00 O ATOM 185 CB TYR A 13 -0.251 2.104 1.386 1.00 0.00 C ATOM 186 CG TYR A 13 0.430 1.750 0.085 1.00 0.00 C ATOM 187 CD1 TYR A 13 1.633 1.036 0.097 1.00 0.00 C ATOM 188 CD2 TYR A 13 -0.143 2.137 -1.132 1.00 0.00 C ATOM 189 CE1 TYR A 13 2.264 0.707 -1.109 1.00 0.00 C ATOM 190 CE2 TYR A 13 0.487 1.809 -2.338 1.00 0.00 C ATOM 191 CZ TYR A 13 1.691 1.094 -2.327 1.00 0.00 C ATOM 192 OH TYR A 13 2.305 0.773 -3.502 1.00 0.00 O ATOM 0 H TYR A 13 -1.144 2.969 3.479 1.00 0.00 H new ATOM 0 HA TYR A 13 1.479 2.853 2.406 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.324 1.209 2.004 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.269 2.431 1.177 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.075 0.739 1.036 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.071 2.689 -1.140 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.192 0.155 -1.100 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.045 2.107 -3.277 1.00 0.00 H new ATOM 0 HH TYR A 13 3.168 0.348 -3.315 1.00 0.00 H new ATOM 202 N ASP A 14 1.794 4.889 1.054 1.00 0.00 N ATOM 203 CA ASP A 14 2.004 6.098 0.275 1.00 0.00 C ATOM 204 C ASP A 14 2.462 5.718 -1.135 1.00 0.00 C ATOM 205 O ASP A 14 3.594 5.298 -1.362 1.00 0.00 O ATOM 206 CB ASP A 14 3.087 6.977 0.903 1.00 0.00 C ATOM 207 CG ASP A 14 3.064 8.443 0.465 1.00 0.00 C ATOM 208 OD1 ASP A 14 2.297 8.831 -0.429 1.00 0.00 O ATOM 209 OD2 ASP A 14 3.889 9.212 1.092 1.00 0.00 O ATOM 0 H ASP A 14 2.649 4.410 1.337 1.00 0.00 H new ATOM 0 HA ASP A 14 1.064 6.649 0.248 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.984 6.936 1.987 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.062 6.556 0.659 1.00 0.00 H new ATOM 214 N PRO A 15 1.542 5.878 -2.089 1.00 0.00 N ATOM 215 CA PRO A 15 1.759 5.583 -3.489 1.00 0.00 C ATOM 216 C PRO A 15 2.989 6.331 -3.983 1.00 0.00 C ATOM 217 O PRO A 15 3.644 5.852 -4.907 1.00 0.00 O ATOM 218 CB PRO A 15 0.497 6.077 -4.193 1.00 0.00 C ATOM 219 CG PRO A 15 -0.560 6.063 -3.145 1.00 0.00 C ATOM 220 CD PRO A 15 0.201 6.370 -1.857 1.00 0.00 C ATOM 0 HA PRO A 15 1.934 4.524 -3.678 1.00 0.00 H new ATOM 0 HB2 PRO A 15 0.638 7.079 -4.598 1.00 0.00 H new ATOM 0 HB3 PRO A 15 0.232 5.430 -5.029 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -1.329 6.809 -3.343 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.060 5.096 -3.094 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.204 7.439 -1.645 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.258 5.877 -1.000 1.00 0.00 H new ATOM 228 N ALA A 16 3.274 7.472 -3.374 1.00 0.00 N ATOM 229 CA ALA A 16 4.426 8.265 -3.771 1.00 0.00 C ATOM 230 C ALA A 16 5.702 7.596 -3.256 1.00 0.00 C ATOM 231 O ALA A 16 6.784 7.814 -3.798 1.00 0.00 O ATOM 232 CB ALA A 16 4.266 9.694 -3.250 1.00 0.00 C ATOM 0 H ALA A 16 2.728 7.867 -2.609 1.00 0.00 H new ATOM 0 HA ALA A 16 4.498 8.320 -4.857 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.130 10.289 -3.548 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.361 10.134 -3.668 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.193 9.679 -2.163 1.00 0.00 H new ATOM 238 N LYS A 17 5.533 6.794 -2.214 1.00 0.00 N ATOM 239 CA LYS A 17 6.657 6.092 -1.620 1.00 0.00 C ATOM 240 C LYS A 17 6.721 4.671 -2.184 1.00 0.00 C ATOM 241 O LYS A 17 7.779 4.221 -2.623 1.00 0.00 O ATOM 242 CB LYS A 17 6.576 6.144 -0.093 1.00 0.00 C ATOM 243 CG LYS A 17 7.972 6.187 0.530 1.00 0.00 C ATOM 244 CD LYS A 17 8.221 7.527 1.226 1.00 0.00 C ATOM 245 CE LYS A 17 8.514 8.629 0.206 1.00 0.00 C ATOM 246 NZ LYS A 17 9.425 9.642 0.785 1.00 0.00 N ATOM 0 H LYS A 17 4.634 6.615 -1.766 1.00 0.00 H new ATOM 0 HA LYS A 17 7.594 6.583 -1.883 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.010 7.023 0.215 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.036 5.272 0.276 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.079 5.375 1.249 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.724 6.029 -0.243 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.349 7.799 1.821 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.060 7.432 1.915 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.963 8.196 -0.688 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.583 9.103 -0.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.614 10.383 0.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.982 10.068 1.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 10.320 9.188 1.058 1.00 0.00 H new ATOM 257 N GLY A 18 5.577 4.005 -2.154 1.00 0.00 N ATOM 258 CA GLY A 18 5.490 2.644 -2.657 1.00 0.00 C ATOM 259 C GLY A 18 5.991 1.641 -1.615 1.00 0.00 C ATOM 260 O GLY A 18 5.495 1.609 -0.490 1.00 0.00 O ATOM 0 H GLY A 18 4.702 4.382 -1.789 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.457 2.415 -2.920 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.079 2.551 -3.569 1.00 0.00 H new ATOM 264 N ASP A 19 6.969 0.848 -2.028 1.00 0.00 N ATOM 265 CA ASP A 19 7.543 -0.153 -1.145 1.00 0.00 C ATOM 266 C ASP A 19 8.940 -0.526 -1.644 1.00 0.00 C ATOM 267 O ASP A 19 9.153 -1.557 -2.278 1.00 0.00 O ATOM 268 CB ASP A 19 6.692 -1.425 -1.127 1.00 0.00 C ATOM 269 CG ASP A 19 5.183 -1.195 -1.229 1.00 0.00 C ATOM 270 OD1 ASP A 19 4.646 -0.955 -2.320 1.00 0.00 O ATOM 271 OD2 ASP A 19 4.543 -1.271 -0.111 1.00 0.00 O ATOM 0 H ASP A 19 7.378 0.878 -2.962 1.00 0.00 H new ATOM 0 HA ASP A 19 7.584 0.268 -0.140 1.00 0.00 H new ATOM 0 HB2 ASP A 19 7.004 -2.064 -1.953 1.00 0.00 H new ATOM 0 HB3 ASP A 19 6.900 -1.970 -0.206 1.00 0.00 H new ATOM 276 N PRO A 20 9.901 0.349 -1.338 1.00 0.00 N ATOM 277 CA PRO A 20 11.291 0.196 -1.707 1.00 0.00 C ATOM 278 C PRO A 20 11.945 -0.849 -0.815 1.00 0.00 C ATOM 279 O PRO A 20 12.795 -0.489 -0.003 1.00 0.00 O ATOM 280 CB PRO A 20 11.910 1.574 -1.480 1.00 0.00 C ATOM 281 CG PRO A 20 11.077 2.174 -0.414 1.00 0.00 C ATOM 282 CD PRO A 20 9.685 1.571 -0.593 1.00 0.00 C ATOM 0 HA PRO A 20 11.422 -0.138 -2.736 1.00 0.00 H new ATOM 0 HB2 PRO A 20 12.953 1.497 -1.174 1.00 0.00 H new ATOM 0 HB3 PRO A 20 11.888 2.175 -2.389 1.00 0.00 H new ATOM 0 HG2 PRO A 20 11.479 1.946 0.573 1.00 0.00 H new ATOM 0 HG3 PRO A 20 11.048 3.260 -0.503 1.00 0.00 H new ATOM 0 HD2 PRO A 20 9.215 1.369 0.370 1.00 0.00 H new ATOM 0 HD3 PRO A 20 9.026 2.251 -1.133 1.00 0.00 H new ATOM 290 N ASP A 21 11.543 -2.102 -0.976 1.00 0.00 N ATOM 291 CA ASP A 21 12.103 -3.176 -0.174 1.00 0.00 C ATOM 292 C ASP A 21 11.417 -4.493 -0.543 1.00 0.00 C ATOM 293 O ASP A 21 10.837 -5.157 0.314 1.00 0.00 O ATOM 294 CB ASP A 21 11.873 -2.926 1.318 1.00 0.00 C ATOM 295 CG ASP A 21 12.897 -3.579 2.249 1.00 0.00 C ATOM 296 OD1 ASP A 21 14.095 -3.262 2.203 1.00 0.00 O ATOM 297 OD2 ASP A 21 12.414 -4.460 3.058 1.00 0.00 O ATOM 0 H ASP A 21 10.836 -2.397 -1.650 1.00 0.00 H new ATOM 0 HA ASP A 21 13.174 -3.222 -0.372 1.00 0.00 H new ATOM 0 HB2 ASP A 21 11.877 -1.851 1.496 1.00 0.00 H new ATOM 0 HB3 ASP A 21 10.880 -3.289 1.583 1.00 0.00 H new ATOM 302 N SER A 22 11.509 -4.832 -1.821 1.00 0.00 N ATOM 303 CA SER A 22 10.905 -6.058 -2.315 1.00 0.00 C ATOM 304 C SER A 22 10.836 -6.029 -3.843 1.00 0.00 C ATOM 305 O SER A 22 11.383 -6.906 -4.509 1.00 0.00 O ATOM 306 CB SER A 22 9.508 -6.261 -1.724 1.00 0.00 C ATOM 307 OG SER A 22 9.468 -7.353 -0.811 1.00 0.00 O ATOM 0 H SER A 22 11.993 -4.279 -2.529 1.00 0.00 H new ATOM 0 HA SER A 22 11.528 -6.896 -2.002 1.00 0.00 H new ATOM 0 HB2 SER A 22 9.195 -5.350 -1.214 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.795 -6.436 -2.530 1.00 0.00 H new ATOM 0 HG SER A 22 9.916 -7.099 0.023 1.00 0.00 H new ATOM 313 N GLY A 23 10.159 -5.011 -4.354 1.00 0.00 N ATOM 314 CA GLY A 23 10.012 -4.856 -5.791 1.00 0.00 C ATOM 315 C GLY A 23 8.951 -3.805 -6.123 1.00 0.00 C ATOM 316 O GLY A 23 8.073 -4.044 -6.951 1.00 0.00 O ATOM 0 H GLY A 23 9.706 -4.285 -3.798 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.967 -4.565 -6.229 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.735 -5.811 -6.237 1.00 0.00 H new ATOM 320 N ILE A 24 9.068 -2.663 -5.461 1.00 0.00 N ATOM 321 CA ILE A 24 8.129 -1.574 -5.676 1.00 0.00 C ATOM 322 C ILE A 24 8.899 -0.256 -5.779 1.00 0.00 C ATOM 323 O ILE A 24 9.666 0.091 -4.883 1.00 0.00 O ATOM 324 CB ILE A 24 7.052 -1.574 -4.590 1.00 0.00 C ATOM 325 CG1 ILE A 24 6.583 -2.997 -4.281 1.00 0.00 C ATOM 326 CG2 ILE A 24 5.888 -0.658 -4.973 1.00 0.00 C ATOM 327 CD1 ILE A 24 5.802 -3.585 -5.458 1.00 0.00 C ATOM 0 H ILE A 24 9.798 -2.468 -4.776 1.00 0.00 H new ATOM 0 HA ILE A 24 7.598 -1.708 -6.619 1.00 0.00 H new ATOM 0 HB ILE A 24 7.490 -1.174 -3.675 1.00 0.00 H new ATOM 0 HG12 ILE A 24 7.444 -3.628 -4.060 1.00 0.00 H new ATOM 0 HG13 ILE A 24 5.955 -2.991 -3.390 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.136 -0.676 -4.184 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.254 0.361 -5.102 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.444 -1.005 -5.906 1.00 0.00 H new ATOM 0 HD11 ILE A 24 5.480 -4.597 -5.212 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.928 -2.966 -5.661 1.00 0.00 H new ATOM 0 HD13 ILE A 24 6.440 -3.612 -6.341 1.00 0.00 H new ATOM 339 N LYS A 25 8.668 0.442 -6.881 1.00 0.00 N ATOM 340 CA LYS A 25 9.330 1.715 -7.113 1.00 0.00 C ATOM 341 C LYS A 25 8.371 2.855 -6.765 1.00 0.00 C ATOM 342 O LYS A 25 7.164 2.781 -6.981 1.00 0.00 O ATOM 343 CB LYS A 25 9.873 1.783 -8.542 1.00 0.00 C ATOM 344 CG LYS A 25 11.403 1.792 -8.548 1.00 0.00 C ATOM 345 CD LYS A 25 11.959 0.368 -8.609 1.00 0.00 C ATOM 346 CE LYS A 25 13.215 0.307 -9.481 1.00 0.00 C ATOM 347 NZ LYS A 25 13.095 -0.772 -10.487 1.00 0.00 N ATOM 0 H LYS A 25 8.032 0.150 -7.623 1.00 0.00 H new ATOM 0 HA LYS A 25 10.197 1.818 -6.461 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.509 0.930 -9.114 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.499 2.680 -9.035 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.764 2.364 -9.403 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.771 2.292 -7.652 1.00 0.00 H new ATOM 0 HD2 LYS A 25 12.194 0.022 -7.602 1.00 0.00 H new ATOM 0 HD3 LYS A 25 11.201 -0.305 -9.009 1.00 0.00 H new ATOM 0 HE2 LYS A 25 13.365 1.264 -9.981 1.00 0.00 H new ATOM 0 HE3 LYS A 25 14.091 0.134 -8.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 13.955 -0.800 -11.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 12.974 -1.685 -10.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 12.271 -0.590 -11.094 1.00 0.00 H new ATOM 358 N PRO A 26 8.946 3.926 -6.212 1.00 0.00 N ATOM 359 CA PRO A 26 8.231 5.116 -5.805 1.00 0.00 C ATOM 360 C PRO A 26 7.262 5.530 -6.904 1.00 0.00 C ATOM 361 O PRO A 26 7.704 5.763 -8.028 1.00 0.00 O ATOM 362 CB PRO A 26 9.314 6.174 -5.603 1.00 0.00 C ATOM 363 CG PRO A 26 10.523 5.408 -5.273 1.00 0.00 C ATOM 364 CD PRO A 26 10.362 4.045 -5.943 1.00 0.00 C ATOM 0 HA PRO A 26 7.642 4.968 -4.900 1.00 0.00 H new ATOM 0 HB2 PRO A 26 9.457 6.772 -6.503 1.00 0.00 H new ATOM 0 HB3 PRO A 26 9.050 6.863 -4.801 1.00 0.00 H new ATOM 0 HG2 PRO A 26 11.417 5.916 -5.635 1.00 0.00 H new ATOM 0 HG3 PRO A 26 10.633 5.300 -4.194 1.00 0.00 H new ATOM 0 HD2 PRO A 26 10.945 3.986 -6.862 1.00 0.00 H new ATOM 0 HD3 PRO A 26 10.709 3.242 -5.293 1.00 0.00 H new ATOM 372 N GLY A 27 5.983 5.612 -6.569 1.00 0.00 N ATOM 373 CA GLY A 27 4.977 5.997 -7.544 1.00 0.00 C ATOM 374 C GLY A 27 4.346 4.765 -8.196 1.00 0.00 C ATOM 375 O GLY A 27 4.417 4.597 -9.413 1.00 0.00 O ATOM 0 H GLY A 27 5.620 5.418 -5.636 1.00 0.00 H new ATOM 0 HA2 GLY A 27 4.204 6.592 -7.058 1.00 0.00 H new ATOM 0 HA3 GLY A 27 5.430 6.627 -8.310 1.00 0.00 H new ATOM 379 N THR A 28 3.742 3.936 -7.358 1.00 0.00 N ATOM 380 CA THR A 28 3.099 2.724 -7.838 1.00 0.00 C ATOM 381 C THR A 28 1.651 2.658 -7.345 1.00 0.00 C ATOM 382 O THR A 28 1.400 2.675 -6.141 1.00 0.00 O ATOM 383 CB THR A 28 3.947 1.531 -7.393 1.00 0.00 C ATOM 384 OG1 THR A 28 5.224 1.778 -7.973 1.00 0.00 O ATOM 385 CG2 THR A 28 3.493 0.219 -8.035 1.00 0.00 C ATOM 0 H THR A 28 3.684 4.079 -6.350 1.00 0.00 H new ATOM 0 HA THR A 28 3.040 2.711 -8.926 1.00 0.00 H new ATOM 0 HB THR A 28 3.903 1.438 -6.308 1.00 0.00 H new ATOM 0 HG1 THR A 28 5.849 2.069 -7.276 1.00 0.00 H new ATOM 0 HG21 THR A 28 4.128 -0.596 -7.686 1.00 0.00 H new ATOM 0 HG22 THR A 28 2.458 0.017 -7.758 1.00 0.00 H new ATOM 0 HG23 THR A 28 3.569 0.299 -9.119 1.00 0.00 H new ATOM 393 N LYS A 29 0.738 2.585 -8.302 1.00 0.00 N ATOM 394 CA LYS A 29 -0.678 2.517 -7.981 1.00 0.00 C ATOM 395 C LYS A 29 -0.923 1.350 -7.022 1.00 0.00 C ATOM 396 O LYS A 29 -0.207 0.351 -7.059 1.00 0.00 O ATOM 397 CB LYS A 29 -1.515 2.447 -9.260 1.00 0.00 C ATOM 398 CG LYS A 29 -1.939 3.845 -9.714 1.00 0.00 C ATOM 399 CD LYS A 29 -1.131 4.295 -10.933 1.00 0.00 C ATOM 400 CE LYS A 29 -2.049 4.845 -12.026 1.00 0.00 C ATOM 401 NZ LYS A 29 -2.270 3.828 -13.078 1.00 0.00 N ATOM 0 H LYS A 29 0.951 2.571 -9.299 1.00 0.00 H new ATOM 0 HA LYS A 29 -0.996 3.425 -7.468 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.940 1.963 -10.049 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -2.399 1.833 -9.087 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -3.001 3.845 -9.957 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.799 4.554 -8.898 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -0.414 5.060 -10.636 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -0.557 3.455 -11.324 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -3.004 5.141 -11.592 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -1.607 5.740 -12.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -2.895 4.218 -13.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -1.358 3.565 -13.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -2.712 2.985 -12.659 1.00 0.00 H new ATOM 412 N PHE A 30 -1.937 1.517 -6.185 1.00 0.00 N ATOM 413 CA PHE A 30 -2.285 0.491 -5.217 1.00 0.00 C ATOM 414 C PHE A 30 -3.007 -0.677 -5.893 1.00 0.00 C ATOM 415 O PHE A 30 -3.267 -1.700 -5.261 1.00 0.00 O ATOM 416 CB PHE A 30 -3.227 1.137 -4.200 1.00 0.00 C ATOM 417 CG PHE A 30 -3.573 0.236 -3.012 1.00 0.00 C ATOM 418 CD1 PHE A 30 -2.678 0.069 -2.002 1.00 0.00 C ATOM 419 CD2 PHE A 30 -4.775 -0.399 -2.967 1.00 0.00 C ATOM 420 CE1 PHE A 30 -2.998 -0.767 -0.900 1.00 0.00 C ATOM 421 CE2 PHE A 30 -5.095 -1.235 -1.865 1.00 0.00 C ATOM 422 CZ PHE A 30 -4.200 -1.402 -0.855 1.00 0.00 C ATOM 0 H PHE A 30 -2.528 2.348 -6.157 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.382 0.102 -4.746 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.769 2.053 -3.827 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.149 1.424 -4.705 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.723 0.573 -2.038 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.486 -0.267 -3.769 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -2.287 -0.899 -0.098 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -6.050 -1.739 -1.829 1.00 0.00 H new ATOM 0 HZ PHE A 30 -4.444 -2.039 -0.017 1.00 0.00 H new ATOM 432 N GLU A 31 -3.309 -0.486 -7.169 1.00 0.00 N ATOM 433 CA GLU A 31 -3.995 -1.511 -7.937 1.00 0.00 C ATOM 434 C GLU A 31 -2.990 -2.318 -8.762 1.00 0.00 C ATOM 435 O GLU A 31 -3.271 -3.449 -9.155 1.00 0.00 O ATOM 436 CB GLU A 31 -5.072 -0.896 -8.833 1.00 0.00 C ATOM 437 CG GLU A 31 -4.454 -0.286 -10.093 1.00 0.00 C ATOM 438 CD GLU A 31 -5.539 0.225 -11.044 1.00 0.00 C ATOM 439 OE1 GLU A 31 -6.703 0.360 -10.640 1.00 0.00 O ATOM 440 OE2 GLU A 31 -5.136 0.486 -12.241 1.00 0.00 O ATOM 0 H GLU A 31 -3.091 0.363 -7.690 1.00 0.00 H new ATOM 0 HA GLU A 31 -4.491 -2.188 -7.241 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -5.797 -1.660 -9.113 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -5.614 -0.128 -8.281 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -3.792 0.534 -9.817 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -3.843 -1.032 -10.600 1.00 0.00 H new ATOM 447 N ASP A 32 -1.840 -1.705 -8.999 1.00 0.00 N ATOM 448 CA ASP A 32 -0.793 -2.352 -9.770 1.00 0.00 C ATOM 449 C ASP A 32 0.073 -3.199 -8.836 1.00 0.00 C ATOM 450 O ASP A 32 1.040 -3.822 -9.273 1.00 0.00 O ATOM 451 CB ASP A 32 0.112 -1.319 -10.446 1.00 0.00 C ATOM 452 CG ASP A 32 -0.607 -0.338 -11.373 1.00 0.00 C ATOM 453 OD1 ASP A 32 -1.826 -0.434 -11.584 1.00 0.00 O ATOM 454 OD2 ASP A 32 0.146 0.568 -11.899 1.00 0.00 O ATOM 0 H ASP A 32 -1.610 -0.767 -8.671 1.00 0.00 H new ATOM 0 HA ASP A 32 -1.268 -2.969 -10.532 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.631 -0.752 -9.673 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.874 -1.846 -11.020 1.00 0.00 H new ATOM 459 N LEU A 33 -0.305 -3.195 -7.566 1.00 0.00 N ATOM 460 CA LEU A 33 0.425 -3.956 -6.566 1.00 0.00 C ATOM 461 C LEU A 33 0.377 -5.442 -6.926 1.00 0.00 C ATOM 462 O LEU A 33 -0.617 -5.959 -7.431 1.00 0.00 O ATOM 463 CB LEU A 33 -0.105 -3.645 -5.164 1.00 0.00 C ATOM 464 CG LEU A 33 0.229 -2.257 -4.614 1.00 0.00 C ATOM 465 CD1 LEU A 33 -0.685 -1.898 -3.441 1.00 0.00 C ATOM 466 CD2 LEU A 33 1.709 -2.157 -4.239 1.00 0.00 C ATOM 0 H LEU A 33 -1.107 -2.677 -7.207 1.00 0.00 H new ATOM 0 HA LEU A 33 1.475 -3.664 -6.557 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.189 -3.759 -5.173 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.288 -4.392 -4.474 1.00 0.00 H new ATOM 0 HG LEU A 33 0.046 -1.525 -5.401 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.427 -0.907 -3.069 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.723 -1.901 -3.774 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.558 -2.630 -2.643 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.919 -1.160 -3.851 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.942 -2.900 -3.476 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.321 -2.339 -5.122 1.00 0.00 H new ATOM 478 N PRO A 34 1.489 -6.126 -6.650 1.00 0.00 N ATOM 479 CA PRO A 34 1.662 -7.540 -6.905 1.00 0.00 C ATOM 480 C PRO A 34 0.406 -8.292 -6.487 1.00 0.00 C ATOM 481 O PRO A 34 -0.432 -7.711 -5.800 1.00 0.00 O ATOM 482 CB PRO A 34 2.857 -7.950 -6.046 1.00 0.00 C ATOM 483 CG PRO A 34 3.654 -6.715 -5.919 1.00 0.00 C ATOM 484 CD PRO A 34 2.676 -5.550 -6.055 1.00 0.00 C ATOM 0 HA PRO A 34 1.831 -7.763 -7.958 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.538 -8.320 -5.071 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.431 -8.748 -6.518 1.00 0.00 H new ATOM 0 HG2 PRO A 34 4.166 -6.681 -4.957 1.00 0.00 H new ATOM 0 HG3 PRO A 34 4.422 -6.668 -6.691 1.00 0.00 H new ATOM 0 HD2 PRO A 34 2.455 -5.105 -5.085 1.00 0.00 H new ATOM 0 HD3 PRO A 34 3.088 -4.760 -6.682 1.00 0.00 H new ATOM 492 N ASP A 35 0.299 -9.545 -6.903 1.00 0.00 N ATOM 493 CA ASP A 35 -0.862 -10.350 -6.561 1.00 0.00 C ATOM 494 C ASP A 35 -0.523 -11.243 -5.366 1.00 0.00 C ATOM 495 O ASP A 35 -1.179 -12.259 -5.140 1.00 0.00 O ATOM 496 CB ASP A 35 -1.268 -11.253 -7.726 1.00 0.00 C ATOM 497 CG ASP A 35 -2.776 -11.376 -7.954 1.00 0.00 C ATOM 498 OD1 ASP A 35 -3.573 -11.301 -7.007 1.00 0.00 O ATOM 499 OD2 ASP A 35 -3.129 -11.559 -9.181 1.00 0.00 O ATOM 0 H ASP A 35 0.997 -10.023 -7.474 1.00 0.00 H new ATOM 0 HA ASP A 35 -1.684 -9.674 -6.326 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.808 -10.873 -8.638 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -0.859 -12.249 -7.554 1.00 0.00 H new ATOM 504 N ASP A 36 0.501 -10.833 -4.632 1.00 0.00 N ATOM 505 CA ASP A 36 0.934 -11.584 -3.466 1.00 0.00 C ATOM 506 C ASP A 36 1.446 -10.612 -2.400 1.00 0.00 C ATOM 507 O ASP A 36 2.171 -11.009 -1.490 1.00 0.00 O ATOM 508 CB ASP A 36 2.075 -12.540 -3.819 1.00 0.00 C ATOM 509 CG ASP A 36 3.263 -11.894 -4.535 1.00 0.00 C ATOM 510 OD1 ASP A 36 3.651 -10.757 -4.229 1.00 0.00 O ATOM 511 OD2 ASP A 36 3.804 -12.618 -5.456 1.00 0.00 O ATOM 0 H ASP A 36 1.043 -9.990 -4.822 1.00 0.00 H new ATOM 0 HA ASP A 36 0.083 -12.157 -3.099 1.00 0.00 H new ATOM 0 HB2 ASP A 36 2.434 -13.008 -2.902 1.00 0.00 H new ATOM 0 HB3 ASP A 36 1.680 -13.336 -4.450 1.00 0.00 H new ATOM 516 N TRP A 37 1.047 -9.357 -2.549 1.00 0.00 N ATOM 517 CA TRP A 37 1.455 -8.326 -1.610 1.00 0.00 C ATOM 518 C TRP A 37 0.498 -8.366 -0.418 1.00 0.00 C ATOM 519 O TRP A 37 -0.698 -8.601 -0.585 1.00 0.00 O ATOM 520 CB TRP A 37 1.508 -6.956 -2.290 1.00 0.00 C ATOM 521 CG TRP A 37 2.118 -5.854 -1.422 1.00 0.00 C ATOM 522 CD1 TRP A 37 3.405 -5.490 -1.334 1.00 0.00 C ATOM 523 CD2 TRP A 37 1.410 -4.981 -0.517 1.00 0.00 C ATOM 524 NE1 TRP A 37 3.577 -4.451 -0.442 1.00 0.00 N ATOM 525 CE2 TRP A 37 2.326 -4.131 0.070 1.00 0.00 C ATOM 526 CE3 TRP A 37 0.041 -4.911 -0.205 1.00 0.00 C ATOM 527 CZ2 TRP A 37 1.972 -3.151 1.005 1.00 0.00 C ATOM 528 CZ3 TRP A 37 -0.296 -3.926 0.732 1.00 0.00 C ATOM 529 CH2 TRP A 37 0.614 -3.063 1.332 1.00 0.00 C ATOM 0 H TRP A 37 0.446 -9.031 -3.306 1.00 0.00 H new ATOM 0 HA TRP A 37 2.467 -8.511 -1.249 1.00 0.00 H new ATOM 0 HB2 TRP A 37 2.086 -7.041 -3.211 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.497 -6.663 -2.574 1.00 0.00 H new ATOM 0 HD1 TRP A 37 4.207 -5.952 -1.891 1.00 0.00 H new ATOM 0 HE1 TRP A 37 4.460 -4.001 -0.203 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -0.693 -5.565 -0.652 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 2.708 -2.498 1.450 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -1.336 -3.830 1.008 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.275 -2.328 2.047 1.00 0.00 H new ATOM 540 N ALA A 38 1.059 -8.131 0.759 1.00 0.00 N ATOM 541 CA ALA A 38 0.270 -8.137 1.979 1.00 0.00 C ATOM 542 C ALA A 38 0.877 -7.151 2.979 1.00 0.00 C ATOM 543 O ALA A 38 2.076 -6.876 2.936 1.00 0.00 O ATOM 544 CB ALA A 38 0.200 -9.561 2.535 1.00 0.00 C ATOM 0 H ALA A 38 2.051 -7.935 0.894 1.00 0.00 H new ATOM 0 HA ALA A 38 -0.751 -7.815 1.776 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -0.392 -9.566 3.450 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -0.265 -10.217 1.799 1.00 0.00 H new ATOM 0 HB3 ALA A 38 1.207 -9.917 2.752 1.00 0.00 H new ATOM 550 N CYS A 39 0.023 -6.644 3.856 1.00 0.00 N ATOM 551 CA CYS A 39 0.460 -5.694 4.864 1.00 0.00 C ATOM 552 C CYS A 39 1.789 -6.185 5.442 1.00 0.00 C ATOM 553 O CYS A 39 1.844 -7.075 6.287 1.00 0.00 O ATOM 554 CB CYS A 39 -0.598 -5.498 5.953 1.00 0.00 C ATOM 555 SG CYS A 39 -0.171 -4.251 7.221 1.00 0.00 S ATOM 0 H CYS A 39 -0.970 -6.874 3.889 1.00 0.00 H new ATOM 0 HA CYS A 39 0.603 -4.715 4.407 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.536 -5.208 5.480 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.772 -6.454 6.447 1.00 0.00 H new ATOM 0 HG CYS A 39 -1.261 -3.757 7.728 1.00 0.00 H new ATOM 560 N PRO A 40 2.874 -5.574 4.959 1.00 0.00 N ATOM 561 CA PRO A 40 4.229 -5.878 5.364 1.00 0.00 C ATOM 562 C PRO A 40 4.444 -5.431 6.803 1.00 0.00 C ATOM 563 O PRO A 40 5.523 -5.665 7.343 1.00 0.00 O ATOM 564 CB PRO A 40 5.112 -5.081 4.406 1.00 0.00 C ATOM 565 CG PRO A 40 4.214 -4.581 3.291 1.00 0.00 C ATOM 566 CD PRO A 40 2.845 -4.524 3.964 1.00 0.00 C ATOM 0 HA PRO A 40 4.455 -6.944 5.324 1.00 0.00 H new ATOM 0 HB2 PRO A 40 5.587 -4.247 4.922 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.911 -5.706 4.007 1.00 0.00 H new ATOM 0 HG2 PRO A 40 4.527 -3.603 2.927 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.217 -5.256 2.435 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.671 -3.551 4.422 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.044 -4.685 3.243 1.00 0.00 H new ATOM 574 N VAL A 41 3.432 -4.805 7.388 1.00 0.00 N ATOM 575 CA VAL A 41 3.535 -4.336 8.759 1.00 0.00 C ATOM 576 C VAL A 41 3.131 -5.464 9.711 1.00 0.00 C ATOM 577 O VAL A 41 3.962 -5.977 10.459 1.00 0.00 O ATOM 578 CB VAL A 41 2.696 -3.070 8.943 1.00 0.00 C ATOM 579 CG1 VAL A 41 2.845 -2.515 10.361 1.00 0.00 C ATOM 580 CG2 VAL A 41 3.062 -2.013 7.899 1.00 0.00 C ATOM 0 H VAL A 41 2.538 -4.612 6.937 1.00 0.00 H new ATOM 0 HA VAL A 41 4.564 -4.065 8.994 1.00 0.00 H new ATOM 0 HB VAL A 41 1.650 -3.337 8.796 1.00 0.00 H new ATOM 0 HG11 VAL A 41 2.239 -1.615 10.465 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.512 -3.262 11.081 1.00 0.00 H new ATOM 0 HG13 VAL A 41 3.891 -2.271 10.548 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.451 -1.123 8.052 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.115 -1.752 8.000 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.881 -2.410 6.900 1.00 0.00 H new ATOM 590 N CYS A 42 1.855 -5.817 9.652 1.00 0.00 N ATOM 591 CA CYS A 42 1.331 -6.875 10.499 1.00 0.00 C ATOM 592 C CYS A 42 1.237 -8.155 9.667 1.00 0.00 C ATOM 593 O CYS A 42 1.588 -9.235 10.140 1.00 0.00 O ATOM 594 CB CYS A 42 -0.017 -6.493 11.112 1.00 0.00 C ATOM 595 SG CYS A 42 -1.346 -6.161 9.898 1.00 0.00 S ATOM 0 H CYS A 42 1.169 -5.389 9.031 1.00 0.00 H new ATOM 0 HA CYS A 42 2.005 -7.038 11.340 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.341 -7.297 11.773 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.120 -5.607 11.732 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.872 -5.448 8.920 1.00 0.00 H new ATOM 600 N GLY A 43 0.762 -7.992 8.441 1.00 0.00 N ATOM 601 CA GLY A 43 0.618 -9.122 7.538 1.00 0.00 C ATOM 602 C GLY A 43 -0.734 -9.082 6.822 1.00 0.00 C ATOM 603 O GLY A 43 -0.847 -9.519 5.677 1.00 0.00 O ATOM 0 H GLY A 43 0.472 -7.095 8.052 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.423 -9.110 6.803 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.710 -10.053 8.097 1.00 0.00 H new ATOM 607 N ALA A 44 -1.725 -8.555 7.526 1.00 0.00 N ATOM 608 CA ALA A 44 -3.064 -8.453 6.972 1.00 0.00 C ATOM 609 C ALA A 44 -2.975 -8.361 5.447 1.00 0.00 C ATOM 610 O ALA A 44 -2.134 -7.640 4.913 1.00 0.00 O ATOM 611 CB ALA A 44 -3.781 -7.249 7.587 1.00 0.00 C ATOM 0 H ALA A 44 -1.627 -8.194 8.475 1.00 0.00 H new ATOM 0 HA ALA A 44 -3.648 -9.340 7.216 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -4.786 -7.172 7.171 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -3.844 -7.376 8.668 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -3.224 -6.340 7.361 1.00 0.00 H new ATOM 617 N SER A 45 -3.855 -9.102 4.789 1.00 0.00 N ATOM 618 CA SER A 45 -3.886 -9.113 3.337 1.00 0.00 C ATOM 619 C SER A 45 -4.056 -7.688 2.806 1.00 0.00 C ATOM 620 O SER A 45 -3.933 -6.723 3.558 1.00 0.00 O ATOM 621 CB SER A 45 -5.011 -10.011 2.817 1.00 0.00 C ATOM 622 OG SER A 45 -4.509 -11.205 2.222 1.00 0.00 O ATOM 0 H SER A 45 -4.552 -9.699 5.235 1.00 0.00 H new ATOM 0 HA SER A 45 -2.939 -9.517 2.978 1.00 0.00 H new ATOM 0 HB2 SER A 45 -5.679 -10.269 3.639 1.00 0.00 H new ATOM 0 HB3 SER A 45 -5.604 -9.463 2.085 1.00 0.00 H new ATOM 0 HG SER A 45 -5.258 -11.752 1.904 1.00 0.00 H new ATOM 628 N LYS A 46 -4.337 -7.602 1.514 1.00 0.00 N ATOM 629 CA LYS A 46 -4.525 -6.311 0.873 1.00 0.00 C ATOM 630 C LYS A 46 -6.001 -5.915 0.959 1.00 0.00 C ATOM 631 O LYS A 46 -6.487 -5.138 0.138 1.00 0.00 O ATOM 632 CB LYS A 46 -3.977 -6.336 -0.554 1.00 0.00 C ATOM 633 CG LYS A 46 -3.830 -4.918 -1.110 1.00 0.00 C ATOM 634 CD LYS A 46 -3.253 -4.942 -2.527 1.00 0.00 C ATOM 635 CE LYS A 46 -4.357 -4.766 -3.572 1.00 0.00 C ATOM 636 NZ LYS A 46 -4.857 -6.084 -4.024 1.00 0.00 N ATOM 0 H LYS A 46 -4.439 -8.405 0.894 1.00 0.00 H new ATOM 0 HA LYS A 46 -3.956 -5.540 1.394 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -3.009 -6.838 -0.567 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -4.644 -6.914 -1.194 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -4.802 -4.424 -1.117 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -3.180 -4.334 -0.459 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -2.514 -4.148 -2.636 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.734 -5.886 -2.696 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.177 -4.185 -3.150 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -3.974 -4.204 -4.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.557 -5.949 -4.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.063 -6.652 -4.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -5.302 -6.579 -3.225 1.00 0.00 H new ATOM 647 N ASP A 47 -6.672 -6.467 1.959 1.00 0.00 N ATOM 648 CA ASP A 47 -8.082 -6.181 2.161 1.00 0.00 C ATOM 649 C ASP A 47 -8.272 -5.513 3.525 1.00 0.00 C ATOM 650 O ASP A 47 -9.372 -5.075 3.857 1.00 0.00 O ATOM 651 CB ASP A 47 -8.913 -7.466 2.145 1.00 0.00 C ATOM 652 CG ASP A 47 -10.310 -7.326 1.538 1.00 0.00 C ATOM 653 OD1 ASP A 47 -10.798 -6.208 1.312 1.00 0.00 O ATOM 654 OD2 ASP A 47 -10.913 -8.439 1.292 1.00 0.00 O ATOM 0 H ASP A 47 -6.266 -7.111 2.638 1.00 0.00 H new ATOM 0 HA ASP A 47 -8.412 -5.528 1.353 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.366 -8.227 1.588 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -9.013 -7.829 3.168 1.00 0.00 H new ATOM 659 N ALA A 48 -7.182 -5.457 4.277 1.00 0.00 N ATOM 660 CA ALA A 48 -7.215 -4.850 5.596 1.00 0.00 C ATOM 661 C ALA A 48 -6.947 -3.349 5.469 1.00 0.00 C ATOM 662 O ALA A 48 -6.697 -2.673 6.466 1.00 0.00 O ATOM 663 CB ALA A 48 -6.201 -5.548 6.505 1.00 0.00 C ATOM 0 H ALA A 48 -6.271 -5.822 3.998 1.00 0.00 H new ATOM 0 HA ALA A 48 -8.198 -4.972 6.050 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -6.226 -5.092 7.495 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -6.452 -6.606 6.586 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -5.202 -5.444 6.083 1.00 0.00 H new ATOM 669 N PHE A 49 -7.009 -2.872 4.235 1.00 0.00 N ATOM 670 CA PHE A 49 -6.776 -1.463 3.964 1.00 0.00 C ATOM 671 C PHE A 49 -8.057 -0.778 3.483 1.00 0.00 C ATOM 672 O PHE A 49 -8.921 -1.419 2.886 1.00 0.00 O ATOM 673 CB PHE A 49 -5.724 -1.388 2.856 1.00 0.00 C ATOM 674 CG PHE A 49 -4.299 -1.682 3.329 1.00 0.00 C ATOM 675 CD1 PHE A 49 -3.852 -2.965 3.385 1.00 0.00 C ATOM 676 CD2 PHE A 49 -3.480 -0.659 3.695 1.00 0.00 C ATOM 677 CE1 PHE A 49 -2.529 -3.237 3.824 1.00 0.00 C ATOM 678 CE2 PHE A 49 -2.158 -0.932 4.135 1.00 0.00 C ATOM 679 CZ PHE A 49 -1.710 -2.215 4.190 1.00 0.00 C ATOM 0 H PHE A 49 -7.217 -3.436 3.411 1.00 0.00 H new ATOM 0 HA PHE A 49 -6.446 -0.959 4.872 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -5.988 -2.096 2.070 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -5.750 -0.393 2.411 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -4.503 -3.777 3.096 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -3.835 0.360 3.651 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -2.173 -4.256 3.867 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -1.508 -0.120 4.426 1.00 0.00 H new ATOM 0 HZ PHE A 49 -0.704 -2.422 4.524 1.00 0.00 H new ATOM 689 N GLU A 50 -8.139 0.515 3.760 1.00 0.00 N ATOM 690 CA GLU A 50 -9.299 1.293 3.362 1.00 0.00 C ATOM 691 C GLU A 50 -8.883 2.721 3.004 1.00 0.00 C ATOM 692 O GLU A 50 -8.280 3.419 3.819 1.00 0.00 O ATOM 693 CB GLU A 50 -10.363 1.291 4.462 1.00 0.00 C ATOM 694 CG GLU A 50 -9.763 1.705 5.807 1.00 0.00 C ATOM 695 CD GLU A 50 -10.859 2.105 6.797 1.00 0.00 C ATOM 696 OE1 GLU A 50 -11.881 1.318 6.825 1.00 0.00 O ATOM 697 OE2 GLU A 50 -10.723 3.120 7.495 1.00 0.00 O ATOM 0 H GLU A 50 -7.421 1.043 4.255 1.00 0.00 H new ATOM 0 HA GLU A 50 -9.737 0.831 2.477 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -11.169 1.974 4.194 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -10.802 0.297 4.546 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -9.180 0.881 6.218 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -9.077 2.540 5.662 1.00 0.00 H new ATOM 704 N LYS A 51 -9.222 3.115 1.785 1.00 0.00 N ATOM 705 CA LYS A 51 -8.891 4.447 1.310 1.00 0.00 C ATOM 706 C LYS A 51 -9.103 5.455 2.441 1.00 0.00 C ATOM 707 O LYS A 51 -10.232 5.863 2.710 1.00 0.00 O ATOM 708 CB LYS A 51 -9.678 4.774 0.039 1.00 0.00 C ATOM 709 CG LYS A 51 -8.915 5.767 -0.839 1.00 0.00 C ATOM 710 CD LYS A 51 -9.509 7.172 -0.721 1.00 0.00 C ATOM 711 CE LYS A 51 -10.404 7.491 -1.921 1.00 0.00 C ATOM 712 NZ LYS A 51 -9.590 7.954 -3.067 1.00 0.00 N ATOM 0 H LYS A 51 -9.723 2.535 1.112 1.00 0.00 H new ATOM 0 HA LYS A 51 -7.839 4.500 1.028 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -9.867 3.858 -0.521 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -10.649 5.191 0.306 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.866 5.786 -0.545 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -8.949 5.440 -1.878 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -10.087 7.250 0.200 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -8.706 7.906 -0.656 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -10.971 6.604 -2.205 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -11.128 8.259 -1.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -10.213 8.166 -3.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -9.068 8.812 -2.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -8.916 7.210 -3.337 1.00 0.00 H new ATOM 723 N GLN A 52 -8.000 5.828 3.073 1.00 0.00 N ATOM 724 CA GLN A 52 -8.052 6.781 4.169 1.00 0.00 C ATOM 725 C GLN A 52 -6.640 7.089 4.671 1.00 0.00 C ATOM 726 O GLN A 52 -6.287 8.251 4.867 1.00 0.00 O ATOM 727 CB GLN A 52 -8.936 6.263 5.305 1.00 0.00 C ATOM 728 CG GLN A 52 -9.558 7.421 6.088 1.00 0.00 C ATOM 729 CD GLN A 52 -11.061 7.207 6.281 1.00 0.00 C ATOM 730 OE1 GLN A 52 -11.504 6.248 6.891 1.00 0.00 O ATOM 731 NE2 GLN A 52 -11.817 8.152 5.730 1.00 0.00 N ATOM 732 OXT GLN A 52 -5.881 6.115 4.866 1.00 0.00 O ATOM 0 H GLN A 52 -7.065 5.488 2.847 1.00 0.00 H new ATOM 0 HA GLN A 52 -8.496 7.706 3.800 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -9.724 5.630 4.897 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -8.344 5.642 5.977 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -9.072 7.510 7.060 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -9.385 8.358 5.558 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -11.381 8.929 5.233 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -12.833 8.100 5.805 1.00 0.00 H new TER 741 GLN A 52