USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 251 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 Single : A 1 VAL N :NH3+ 176:sc= -0.702 (180deg=-0.717) USER MOD Single : A 3 HIS :FLIP no HD1:sc= -1.32! C(o=-3.1!,f=-1.3!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN :FLIP amide:sc= -0.931 F(o=-2.8!,f=-0.93) USER MOD Single : A 13 ASN :FLIP amide:sc= -0.439 F(o=-2.8!,f=-0.44) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -167:sc= 0.213 (180deg=-0.278) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 84:sc= 0.995 USER MOD Single : A 33 HIS : no HE2:sc= -7.35! C(o=-7.4!,f=-8.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 7.968 -0.448 5.298 1.00 71.14 N ATOM 2 CA VAL A 1 7.542 0.702 4.519 1.00 50.32 C ATOM 3 C VAL A 1 6.586 0.241 3.417 1.00 43.14 C ATOM 4 O VAL A 1 6.552 -0.940 3.074 1.00 12.20 O ATOM 5 CB VAL A 1 8.763 1.449 3.978 1.00 71.05 C ATOM 6 CG1 VAL A 1 9.565 2.086 5.114 1.00 34.35 C ATOM 7 CG2 VAL A 1 9.644 0.522 3.137 1.00 11.51 C ATOM 0 H1 VAL A 1 8.670 -0.148 6.004 1.00 71.14 H new ATOM 0 H2 VAL A 1 7.146 -0.864 5.781 1.00 71.14 H new ATOM 0 H3 VAL A 1 8.393 -1.157 4.667 1.00 71.14 H new ATOM 0 HA VAL A 1 6.998 1.408 5.147 1.00 50.32 H new ATOM 0 HB VAL A 1 8.406 2.250 3.331 1.00 71.05 H new ATOM 0 HG11 VAL A 1 10.427 2.610 4.701 1.00 34.35 H new ATOM 0 HG12 VAL A 1 8.934 2.793 5.653 1.00 34.35 H new ATOM 0 HG13 VAL A 1 9.906 1.309 5.798 1.00 34.35 H new ATOM 0 HG21 VAL A 1 10.505 1.077 2.764 1.00 11.51 H new ATOM 0 HG22 VAL A 1 9.987 -0.310 3.752 1.00 11.51 H new ATOM 0 HG23 VAL A 1 9.068 0.138 2.295 1.00 11.51 H new ATOM 17 N PHE A 2 5.834 1.197 2.892 1.00 72.02 N ATOM 18 CA PHE A 2 4.880 0.904 1.835 1.00 21.45 C ATOM 19 C PHE A 2 4.276 2.190 1.270 1.00 54.33 C ATOM 20 O PHE A 2 3.066 2.274 1.065 1.00 14.21 O ATOM 21 CB PHE A 2 3.766 0.062 2.460 1.00 15.22 C ATOM 22 CG PHE A 2 2.880 0.833 3.442 1.00 61.41 C ATOM 23 CD1 PHE A 2 3.334 1.110 4.693 1.00 2.15 C ATOM 24 CD2 PHE A 2 1.639 1.240 3.063 1.00 61.31 C ATOM 25 CE1 PHE A 2 2.513 1.825 5.605 1.00 55.05 C ATOM 26 CE2 PHE A 2 0.817 1.955 3.974 1.00 23.41 C ATOM 27 CZ PHE A 2 1.271 2.232 5.226 1.00 44.13 C ATOM 0 H PHE A 2 5.866 2.175 3.179 1.00 72.02 H new ATOM 0 HA PHE A 2 5.377 0.380 1.019 1.00 21.45 H new ATOM 0 HB2 PHE A 2 3.141 -0.344 1.664 1.00 15.22 H new ATOM 0 HB3 PHE A 2 4.213 -0.786 2.978 1.00 15.22 H new ATOM 0 HD1 PHE A 2 4.320 0.786 4.994 1.00 2.15 H new ATOM 0 HD2 PHE A 2 1.279 1.019 2.069 1.00 61.31 H new ATOM 0 HE1 PHE A 2 2.874 2.046 6.599 1.00 55.05 H new ATOM 0 HE2 PHE A 2 -0.168 2.279 3.673 1.00 23.41 H new ATOM 0 HZ PHE A 2 0.646 2.775 5.919 1.00 44.13 H new ATOM 37 N HIS A 3 5.146 3.161 1.033 1.00 72.11 N ATOM 38 CA HIS A 3 4.713 4.439 0.495 1.00 51.33 C ATOM 39 C HIS A 3 5.931 5.333 0.253 1.00 51.22 C ATOM 40 O HIS A 3 5.987 6.057 -0.740 1.00 71.12 O ATOM 41 CB HIS A 3 3.673 5.089 1.409 1.00 14.31 C ATOM 42 CG HIS A 3 3.658 6.598 1.347 1.00 13.10 C ATOM 43 ND1 HIS A 3 4.656 7.508 1.536 1.00 40.50 N flip ATOM 44 CD2 HIS A 3 2.515 7.325 1.063 1.00 22.22 C flip ATOM 45 CE1 HIS A 3 4.151 8.725 1.375 1.00 72.31 C flip ATOM 46 NE2 HIS A 3 2.824 8.614 1.082 1.00 64.32 N flip ATOM 0 H HIS A 3 6.149 3.088 1.204 1.00 72.11 H new ATOM 0 HA HIS A 3 4.222 4.285 -0.466 1.00 51.33 H new ATOM 0 HB2 HIS A 3 2.685 4.715 1.142 1.00 14.31 H new ATOM 0 HB3 HIS A 3 3.864 4.780 2.437 1.00 14.31 H new ATOM 0 HD2 HIS A 3 1.538 6.912 0.860 1.00 22.22 H new ATOM 0 HE1 HIS A 3 4.701 9.651 1.462 1.00 72.31 H new ATOM 0 HE2 HIS A 3 2.182 9.387 0.908 1.00 64.32 H new ATOM 54 N ALA A 4 6.876 5.253 1.178 1.00 42.44 N ATOM 55 CA ALA A 4 8.090 6.046 1.078 1.00 51.15 C ATOM 56 C ALA A 4 8.753 5.787 -0.277 1.00 21.43 C ATOM 57 O ALA A 4 9.101 6.725 -0.991 1.00 44.23 O ATOM 58 CB ALA A 4 9.014 5.716 2.252 1.00 55.32 C ATOM 0 H ALA A 4 6.826 4.651 2.000 1.00 42.44 H new ATOM 0 HA ALA A 4 7.859 7.110 1.134 1.00 51.15 H new ATOM 0 HB1 ALA A 4 9.924 6.311 2.177 1.00 55.32 H new ATOM 0 HB2 ALA A 4 8.507 5.945 3.189 1.00 55.32 H new ATOM 0 HB3 ALA A 4 9.270 4.657 2.227 1.00 55.32 H new ATOM 64 N TYR A 5 8.908 4.508 -0.589 1.00 12.34 N ATOM 65 CA TYR A 5 9.523 4.113 -1.844 1.00 40.53 C ATOM 66 C TYR A 5 10.781 4.939 -2.122 1.00 21.10 C ATOM 67 O TYR A 5 11.252 5.671 -1.253 1.00 14.30 O ATOM 68 CB TYR A 5 8.487 4.404 -2.931 1.00 55.35 C ATOM 69 CG TYR A 5 7.528 3.243 -3.204 1.00 45.13 C ATOM 70 CD1 TYR A 5 6.737 2.748 -2.188 1.00 22.33 C ATOM 71 CD2 TYR A 5 7.455 2.691 -4.467 1.00 23.10 C ATOM 72 CE1 TYR A 5 5.835 1.655 -2.444 1.00 65.25 C ATOM 73 CE2 TYR A 5 6.554 1.598 -4.724 1.00 35.02 C ATOM 74 CZ TYR A 5 5.788 1.134 -3.700 1.00 21.11 C ATOM 75 OH TYR A 5 4.936 0.102 -3.942 1.00 64.34 O ATOM 0 H TYR A 5 8.618 3.732 0.006 1.00 12.34 H new ATOM 0 HA TYR A 5 9.815 3.063 -1.814 1.00 40.53 H new ATOM 0 HB2 TYR A 5 7.907 5.280 -2.641 1.00 55.35 H new ATOM 0 HB3 TYR A 5 9.007 4.658 -3.855 1.00 55.35 H new ATOM 0 HD1 TYR A 5 6.794 3.180 -1.200 1.00 22.33 H new ATOM 0 HD2 TYR A 5 8.074 3.079 -5.262 1.00 23.10 H new ATOM 0 HE1 TYR A 5 5.210 1.258 -1.657 1.00 65.25 H new ATOM 0 HE2 TYR A 5 6.488 1.156 -5.707 1.00 35.02 H new ATOM 0 HH TYR A 5 5.008 -0.168 -4.881 1.00 64.34 H new ATOM 85 N SER A 6 11.290 4.793 -3.336 1.00 70.44 N ATOM 86 CA SER A 6 12.484 5.515 -3.739 1.00 43.54 C ATOM 87 C SER A 6 13.533 5.455 -2.627 1.00 12.32 C ATOM 88 O SER A 6 13.525 6.282 -1.716 1.00 40.11 O ATOM 89 CB SER A 6 12.158 6.970 -4.083 1.00 50.21 C ATOM 90 OG SER A 6 11.181 7.069 -5.116 1.00 62.50 O ATOM 0 H SER A 6 10.897 4.185 -4.054 1.00 70.44 H new ATOM 0 HA SER A 6 12.885 5.039 -4.634 1.00 43.54 H new ATOM 0 HB2 SER A 6 11.795 7.481 -3.191 1.00 50.21 H new ATOM 0 HB3 SER A 6 13.069 7.481 -4.395 1.00 50.21 H new ATOM 0 HG SER A 6 10.999 8.013 -5.305 1.00 62.50 H new ATOM 96 N ALA A 7 14.410 4.469 -2.737 1.00 61.40 N ATOM 97 CA ALA A 7 15.463 4.290 -1.752 1.00 31.44 C ATOM 98 C ALA A 7 16.326 5.551 -1.699 1.00 45.54 C ATOM 99 O ALA A 7 16.820 5.927 -0.637 1.00 70.31 O ATOM 100 CB ALA A 7 16.276 3.040 -2.095 1.00 4.13 C ATOM 0 H ALA A 7 14.413 3.785 -3.494 1.00 61.40 H new ATOM 0 HA ALA A 7 15.038 4.140 -0.759 1.00 31.44 H new ATOM 0 HB1 ALA A 7 17.066 2.906 -1.356 1.00 4.13 H new ATOM 0 HB2 ALA A 7 15.622 2.168 -2.090 1.00 4.13 H new ATOM 0 HB3 ALA A 7 16.720 3.155 -3.084 1.00 4.13 H new ATOM 106 N ARG A 8 16.483 6.171 -2.860 1.00 13.51 N ATOM 107 CA ARG A 8 17.278 7.383 -2.960 1.00 1.32 C ATOM 108 C ARG A 8 16.615 8.520 -2.179 1.00 32.40 C ATOM 109 O ARG A 8 17.234 9.555 -1.936 1.00 74.51 O ATOM 110 CB ARG A 8 17.451 7.810 -4.419 1.00 23.40 C ATOM 111 CG ARG A 8 18.762 7.271 -4.996 1.00 21.23 C ATOM 112 CD ARG A 8 18.579 5.853 -5.541 1.00 42.13 C ATOM 113 NE ARG A 8 18.468 4.891 -4.422 1.00 71.35 N ATOM 114 CZ ARG A 8 18.796 3.584 -4.512 1.00 52.34 C ATOM 115 NH1 ARG A 8 19.259 3.072 -5.672 1.00 42.55 N ATOM 116 NH2 ARG A 8 18.656 2.815 -3.449 1.00 63.30 N ATOM 0 H ARG A 8 16.073 5.856 -3.739 1.00 13.51 H new ATOM 0 HA ARG A 8 18.260 7.170 -2.536 1.00 1.32 H new ATOM 0 HB2 ARG A 8 16.612 7.445 -5.011 1.00 23.40 H new ATOM 0 HB3 ARG A 8 17.439 8.898 -4.487 1.00 23.40 H new ATOM 0 HG2 ARG A 8 19.110 7.928 -5.793 1.00 21.23 H new ATOM 0 HG3 ARG A 8 19.531 7.271 -4.223 1.00 21.23 H new ATOM 0 HD2 ARG A 8 17.684 5.806 -6.162 1.00 42.13 H new ATOM 0 HD3 ARG A 8 19.423 5.587 -6.177 1.00 42.13 H new ATOM 0 HE ARG A 8 18.122 5.237 -3.527 1.00 71.35 H new ATOM 0 HH11 ARG A 8 19.363 3.673 -6.489 1.00 42.55 H new ATOM 0 HH12 ARG A 8 19.504 2.084 -5.731 1.00 42.55 H new ATOM 0 HH21 ARG A 8 18.305 3.210 -2.577 1.00 63.30 H new ATOM 0 HH22 ARG A 8 18.899 1.826 -3.500 1.00 63.30 H new ATOM 129 N GLY A 9 15.364 8.288 -1.807 1.00 43.24 N ATOM 130 CA GLY A 9 14.610 9.280 -1.059 1.00 63.40 C ATOM 131 C GLY A 9 14.421 8.842 0.395 1.00 61.11 C ATOM 132 O GLY A 9 14.332 9.679 1.292 1.00 24.52 O ATOM 0 H GLY A 9 14.854 7.428 -2.010 1.00 43.24 H new ATOM 0 HA2 GLY A 9 15.131 10.237 -1.090 1.00 63.40 H new ATOM 0 HA3 GLY A 9 13.637 9.431 -1.527 1.00 63.40 H new ATOM 136 N VAL A 10 14.365 7.532 0.582 1.00 30.53 N ATOM 137 CA VAL A 10 14.188 6.973 1.912 1.00 71.41 C ATOM 138 C VAL A 10 15.450 7.227 2.739 1.00 35.23 C ATOM 139 O VAL A 10 15.369 7.712 3.867 1.00 45.34 O ATOM 140 CB VAL A 10 13.827 5.489 1.812 1.00 2.11 C ATOM 141 CG1 VAL A 10 15.083 4.616 1.847 1.00 30.13 C ATOM 142 CG2 VAL A 10 12.849 5.087 2.918 1.00 53.35 C ATOM 0 H VAL A 10 14.439 6.841 -0.165 1.00 30.53 H new ATOM 0 HA VAL A 10 13.359 7.461 2.425 1.00 71.41 H new ATOM 0 HB VAL A 10 13.333 5.328 0.854 1.00 2.11 H new ATOM 0 HG11 VAL A 10 14.799 3.566 1.774 1.00 30.13 H new ATOM 0 HG12 VAL A 10 15.730 4.875 1.009 1.00 30.13 H new ATOM 0 HG13 VAL A 10 15.617 4.783 2.783 1.00 30.13 H new ATOM 0 HG21 VAL A 10 12.609 4.028 2.824 1.00 53.35 H new ATOM 0 HG22 VAL A 10 13.305 5.271 3.891 1.00 53.35 H new ATOM 0 HG23 VAL A 10 11.936 5.675 2.828 1.00 53.35 H new ATOM 152 N ARG A 11 16.585 6.887 2.147 1.00 2.24 N ATOM 153 CA ARG A 11 17.862 7.072 2.816 1.00 40.43 C ATOM 154 C ARG A 11 18.129 8.561 3.046 1.00 4.23 C ATOM 155 O ARG A 11 18.617 8.951 4.106 1.00 14.13 O ATOM 156 CB ARG A 11 19.006 6.477 1.992 1.00 1.44 C ATOM 157 CG ARG A 11 19.110 7.158 0.626 1.00 2.32 C ATOM 158 CD ARG A 11 19.758 6.229 -0.402 1.00 23.32 C ATOM 159 NE ARG A 11 21.101 5.817 0.064 1.00 23.21 N ATOM 160 CZ ARG A 11 21.832 4.835 -0.506 1.00 42.41 C ATOM 161 NH1 ARG A 11 21.355 4.156 -1.570 1.00 72.34 N ATOM 162 NH2 ARG A 11 23.021 4.550 -0.007 1.00 54.23 N ATOM 0 H ARG A 11 16.647 6.485 1.212 1.00 2.24 H new ATOM 0 HA ARG A 11 17.813 6.556 3.775 1.00 40.43 H new ATOM 0 HB2 ARG A 11 19.946 6.592 2.532 1.00 1.44 H new ATOM 0 HB3 ARG A 11 18.844 5.407 1.858 1.00 1.44 H new ATOM 0 HG2 ARG A 11 18.117 7.448 0.284 1.00 2.32 H new ATOM 0 HG3 ARG A 11 19.696 8.073 0.715 1.00 2.32 H new ATOM 0 HD2 ARG A 11 19.132 5.350 -0.556 1.00 23.32 H new ATOM 0 HD3 ARG A 11 19.837 6.736 -1.364 1.00 23.32 H new ATOM 0 HE ARG A 11 21.499 6.305 0.866 1.00 23.21 H new ATOM 0 HH11 ARG A 11 20.436 4.383 -1.950 1.00 72.34 H new ATOM 0 HH12 ARG A 11 21.914 3.416 -1.995 1.00 72.34 H new ATOM 0 HH21 ARG A 11 23.374 5.069 0.797 1.00 54.23 H new ATOM 0 HH22 ARG A 11 23.586 3.811 -0.426 1.00 54.23 H new ATOM 175 N ASN A 12 17.799 9.352 2.036 1.00 11.43 N ATOM 176 CA ASN A 12 17.997 10.790 2.116 1.00 62.33 C ATOM 177 C ASN A 12 17.155 11.354 3.262 1.00 63.21 C ATOM 178 O ASN A 12 17.426 12.448 3.755 1.00 35.44 O ATOM 179 CB ASN A 12 17.557 11.479 0.822 1.00 23.45 C ATOM 180 CG ASN A 12 18.708 11.542 -0.184 1.00 71.51 C ATOM 181 OD1 ASN A 12 19.162 10.350 -0.562 1.00 21.24 O flip ATOM 182 ND2 ASN A 12 19.154 12.602 -0.591 1.00 74.11 N flip ATOM 0 H ASN A 12 17.396 9.025 1.158 1.00 11.43 H new ATOM 0 HA ASN A 12 19.058 10.976 2.281 1.00 62.33 H new ATOM 0 HB2 ASN A 12 16.717 10.939 0.386 1.00 23.45 H new ATOM 0 HB3 ASN A 12 17.207 12.487 1.043 1.00 23.45 H new ATOM 0 HD21 ASN A 12 18.759 13.482 -0.260 1.00 74.11 H new ATOM 0 HD22 ASN A 12 19.922 12.608 -1.263 1.00 74.11 H new ATOM 189 N ASN A 13 16.152 10.582 3.652 1.00 32.21 N ATOM 190 CA ASN A 13 15.269 10.991 4.731 1.00 34.20 C ATOM 191 C ASN A 13 15.806 10.450 6.057 1.00 5.14 C ATOM 192 O ASN A 13 15.355 10.858 7.127 1.00 64.23 O ATOM 193 CB ASN A 13 13.858 10.433 4.530 1.00 24.50 C ATOM 194 CG ASN A 13 13.033 11.343 3.619 1.00 13.54 C ATOM 195 OD1 ASN A 13 13.711 11.835 2.586 1.00 22.50 O flip ATOM 196 ND2 ASN A 13 11.857 11.585 3.840 1.00 23.54 N flip ATOM 0 H ASN A 13 15.931 9.675 3.240 1.00 32.21 H new ATOM 0 HA ASN A 13 15.229 12.080 4.739 1.00 34.20 H new ATOM 0 HB2 ASN A 13 13.916 9.435 4.096 1.00 24.50 H new ATOM 0 HB3 ASN A 13 13.362 10.333 5.495 1.00 24.50 H new ATOM 0 HD21 ASN A 13 11.396 11.174 4.652 1.00 23.54 H new ATOM 0 HD22 ASN A 13 11.336 12.198 3.213 1.00 23.54 H new ATOM 203 N TYR A 14 16.763 9.540 5.944 1.00 1.45 N ATOM 204 CA TYR A 14 17.367 8.940 7.122 1.00 63.35 C ATOM 205 C TYR A 14 18.442 9.854 7.713 1.00 31.04 C ATOM 206 O TYR A 14 18.458 10.099 8.919 1.00 41.54 O ATOM 207 CB TYR A 14 18.024 7.643 6.643 1.00 3.52 C ATOM 208 CG TYR A 14 19.536 7.590 6.874 1.00 33.14 C ATOM 209 CD1 TYR A 14 20.041 7.676 8.156 1.00 44.03 C ATOM 210 CD2 TYR A 14 20.394 7.455 5.802 1.00 54.43 C ATOM 211 CE1 TYR A 14 21.464 7.626 8.373 1.00 30.43 C ATOM 212 CE2 TYR A 14 21.816 7.405 6.019 1.00 21.13 C ATOM 213 CZ TYR A 14 22.281 7.492 7.294 1.00 1.54 C ATOM 214 OH TYR A 14 23.625 7.445 7.500 1.00 73.21 O ATOM 0 H TYR A 14 17.135 9.204 5.056 1.00 1.45 H new ATOM 0 HA TYR A 14 16.617 8.769 7.894 1.00 63.35 H new ATOM 0 HB2 TYR A 14 17.559 6.801 7.155 1.00 3.52 H new ATOM 0 HB3 TYR A 14 17.825 7.518 5.579 1.00 3.52 H new ATOM 0 HD1 TYR A 14 19.370 7.781 8.995 1.00 44.03 H new ATOM 0 HD2 TYR A 14 19.998 7.387 4.799 1.00 54.43 H new ATOM 0 HE1 TYR A 14 21.873 7.693 9.370 1.00 30.43 H new ATOM 0 HE2 TYR A 14 22.498 7.301 5.188 1.00 21.13 H new ATOM 0 HH TYR A 14 24.085 7.346 6.640 1.00 73.21 H new ATOM 224 N LYS A 15 19.314 10.333 6.838 1.00 14.02 N ATOM 225 CA LYS A 15 20.389 11.215 7.259 1.00 21.21 C ATOM 226 C LYS A 15 19.796 12.534 7.757 1.00 13.12 C ATOM 227 O LYS A 15 20.474 13.309 8.430 1.00 52.22 O ATOM 228 CB LYS A 15 21.412 11.386 6.135 1.00 44.43 C ATOM 229 CG LYS A 15 21.172 12.689 5.368 1.00 31.25 C ATOM 230 CD LYS A 15 19.865 12.625 4.576 1.00 52.22 C ATOM 231 CE LYS A 15 19.490 14.003 4.025 1.00 20.42 C ATOM 232 NZ LYS A 15 19.206 13.921 2.575 1.00 15.10 N ATOM 0 H LYS A 15 19.298 10.127 5.839 1.00 14.02 H new ATOM 0 HA LYS A 15 20.937 10.777 8.093 1.00 21.21 H new ATOM 0 HB2 LYS A 15 22.419 11.386 6.552 1.00 44.43 H new ATOM 0 HB3 LYS A 15 21.350 10.540 5.450 1.00 44.43 H new ATOM 0 HG2 LYS A 15 21.138 13.525 6.066 1.00 31.25 H new ATOM 0 HG3 LYS A 15 22.004 12.874 4.689 1.00 31.25 H new ATOM 0 HD2 LYS A 15 19.968 11.916 3.754 1.00 52.22 H new ATOM 0 HD3 LYS A 15 19.065 12.256 5.217 1.00 52.22 H new ATOM 0 HE2 LYS A 15 18.616 14.386 4.552 1.00 20.42 H new ATOM 0 HE3 LYS A 15 20.304 14.706 4.203 1.00 20.42 H new ATOM 0 HZ1 LYS A 15 19.170 14.880 2.173 1.00 15.10 H new ATOM 0 HZ2 LYS A 15 19.957 13.376 2.105 1.00 15.10 H new ATOM 0 HZ3 LYS A 15 18.291 13.449 2.427 1.00 15.10 H new ATOM 245 N SER A 16 18.536 12.749 7.408 1.00 71.24 N ATOM 246 CA SER A 16 17.843 13.961 7.811 1.00 65.02 C ATOM 247 C SER A 16 17.591 13.942 9.320 1.00 74.14 C ATOM 248 O SER A 16 18.030 14.839 10.038 1.00 62.43 O ATOM 249 CB SER A 16 16.524 14.119 7.053 1.00 14.13 C ATOM 250 OG SER A 16 15.523 14.748 7.850 1.00 61.22 O ATOM 0 H SER A 16 17.977 12.104 6.850 1.00 71.24 H new ATOM 0 HA SER A 16 18.475 14.815 7.566 1.00 65.02 H new ATOM 0 HB2 SER A 16 16.692 14.707 6.151 1.00 14.13 H new ATOM 0 HB3 SER A 16 16.170 13.139 6.733 1.00 14.13 H new ATOM 0 HG SER A 16 14.696 14.832 7.330 1.00 61.22 H new ATOM 256 N ALA A 17 16.883 12.910 9.756 1.00 50.23 N ATOM 257 CA ALA A 17 16.566 12.763 11.166 1.00 23.51 C ATOM 258 C ALA A 17 17.861 12.572 11.958 1.00 64.20 C ATOM 259 O ALA A 17 17.863 12.667 13.184 1.00 2.23 O ATOM 260 CB ALA A 17 15.593 11.597 11.352 1.00 55.05 C ATOM 0 H ALA A 17 16.520 12.168 9.157 1.00 50.23 H new ATOM 0 HA ALA A 17 16.076 13.660 11.544 1.00 23.51 H new ATOM 0 HB1 ALA A 17 15.355 11.487 12.410 1.00 55.05 H new ATOM 0 HB2 ALA A 17 14.678 11.794 10.793 1.00 55.05 H new ATOM 0 HB3 ALA A 17 16.052 10.679 10.986 1.00 55.05 H new ATOM 266 N VAL A 18 18.932 12.306 11.224 1.00 22.34 N ATOM 267 CA VAL A 18 20.231 12.101 11.843 1.00 70.32 C ATOM 268 C VAL A 18 20.826 13.456 12.231 1.00 34.22 C ATOM 269 O VAL A 18 21.565 13.556 13.209 1.00 65.22 O ATOM 270 CB VAL A 18 21.136 11.297 10.906 1.00 14.22 C ATOM 271 CG1 VAL A 18 22.612 11.565 11.206 1.00 14.24 C ATOM 272 CG2 VAL A 18 20.821 9.802 10.990 1.00 45.22 C ATOM 0 H VAL A 18 18.927 12.228 10.207 1.00 22.34 H new ATOM 0 HA VAL A 18 20.130 11.516 12.757 1.00 70.32 H new ATOM 0 HB VAL A 18 20.938 11.624 9.885 1.00 14.22 H new ATOM 0 HG11 VAL A 18 23.233 10.982 10.526 1.00 14.24 H new ATOM 0 HG12 VAL A 18 22.824 12.626 11.071 1.00 14.24 H new ATOM 0 HG13 VAL A 18 22.832 11.279 12.235 1.00 14.24 H new ATOM 0 HG21 VAL A 18 21.478 9.253 10.315 1.00 45.22 H new ATOM 0 HG22 VAL A 18 20.978 9.454 12.011 1.00 45.22 H new ATOM 0 HG23 VAL A 18 19.783 9.632 10.704 1.00 45.22 H new ATOM 282 N GLY A 19 20.480 14.465 11.445 1.00 31.14 N ATOM 283 CA GLY A 19 20.970 15.810 11.695 1.00 63.21 C ATOM 284 C GLY A 19 20.649 16.254 13.123 1.00 4.33 C ATOM 285 O GLY A 19 21.550 16.599 13.887 1.00 53.30 O ATOM 0 H GLY A 19 19.866 14.378 10.635 1.00 31.14 H new ATOM 0 HA2 GLY A 19 22.047 15.844 11.533 1.00 63.21 H new ATOM 0 HA3 GLY A 19 20.519 16.503 10.985 1.00 63.21 H new ATOM 289 N PRO A 20 19.329 16.231 13.450 1.00 63.13 N ATOM 290 CA PRO A 20 18.878 16.627 14.773 1.00 44.32 C ATOM 291 C PRO A 20 19.188 15.542 15.806 1.00 65.03 C ATOM 292 O PRO A 20 19.328 15.832 16.993 1.00 64.31 O ATOM 293 CB PRO A 20 17.390 16.892 14.618 1.00 13.11 C ATOM 294 CG PRO A 20 16.973 16.191 13.336 1.00 74.15 C ATOM 295 CD PRO A 20 18.235 15.828 12.571 1.00 42.11 C ATOM 0 HA PRO A 20 19.391 17.515 15.144 1.00 44.32 H new ATOM 0 HB2 PRO A 20 16.834 16.507 15.472 1.00 13.11 H new ATOM 0 HB3 PRO A 20 17.188 17.962 14.562 1.00 13.11 H new ATOM 0 HG2 PRO A 20 16.393 15.296 13.562 1.00 74.15 H new ATOM 0 HG3 PRO A 20 16.336 16.841 12.736 1.00 74.15 H new ATOM 0 HD2 PRO A 20 18.274 14.760 12.354 1.00 42.11 H new ATOM 0 HD3 PRO A 20 18.282 16.349 11.615 1.00 42.11 H new ATOM 303 N ALA A 21 19.287 14.315 15.316 1.00 32.21 N ATOM 304 CA ALA A 21 19.578 13.185 16.182 1.00 70.31 C ATOM 305 C ALA A 21 20.841 13.481 16.993 1.00 12.41 C ATOM 306 O ALA A 21 21.034 12.926 18.073 1.00 33.25 O ATOM 307 CB ALA A 21 19.712 11.916 15.338 1.00 70.23 C ATOM 0 H ALA A 21 19.171 14.079 14.331 1.00 32.21 H new ATOM 0 HA ALA A 21 18.763 13.023 16.888 1.00 70.31 H new ATOM 0 HB1 ALA A 21 19.930 11.068 15.988 1.00 70.23 H new ATOM 0 HB2 ALA A 21 18.779 11.734 14.805 1.00 70.23 H new ATOM 0 HB3 ALA A 21 20.522 12.041 14.620 1.00 70.23 H new ATOM 313 N ASP A 22 21.668 14.356 16.441 1.00 3.50 N ATOM 314 CA ASP A 22 22.907 14.734 17.100 1.00 63.42 C ATOM 315 C ASP A 22 22.588 15.595 18.323 1.00 34.45 C ATOM 316 O ASP A 22 23.281 15.522 19.337 1.00 64.25 O ATOM 317 CB ASP A 22 23.800 15.553 16.166 1.00 65.52 C ATOM 318 CG ASP A 22 25.297 15.253 16.275 1.00 10.44 C ATOM 319 OD1 ASP A 22 26.093 16.116 16.676 1.00 60.25 O ATOM 320 OD2 ASP A 22 25.642 14.061 15.925 1.00 74.25 O ATOM 0 H ASP A 22 21.505 14.814 15.545 1.00 3.50 H new ATOM 0 HA ASP A 22 23.427 13.820 17.388 1.00 63.42 H new ATOM 0 HB2 ASP A 22 23.483 15.377 15.138 1.00 65.52 H new ATOM 0 HB3 ASP A 22 23.641 16.612 16.371 1.00 65.52 H new ATOM 326 N TRP A 23 21.537 16.390 18.189 1.00 12.31 N ATOM 327 CA TRP A 23 21.117 17.264 19.271 1.00 13.33 C ATOM 328 C TRP A 23 20.493 16.396 20.365 1.00 35.24 C ATOM 329 O TRP A 23 20.863 16.501 21.533 1.00 3.05 O ATOM 330 CB TRP A 23 20.171 18.354 18.761 1.00 64.53 C ATOM 331 CG TRP A 23 18.696 17.947 18.759 1.00 64.21 C ATOM 332 CD1 TRP A 23 17.887 17.781 17.704 1.00 45.25 C ATOM 333 CD2 TRP A 23 17.883 17.659 19.916 1.00 55.05 C ATOM 334 NE1 TRP A 23 16.617 17.409 18.093 1.00 11.45 N ATOM 335 CE2 TRP A 23 16.614 17.333 19.481 1.00 30.44 C ATOM 336 CE3 TRP A 23 18.208 17.674 21.283 1.00 33.23 C ATOM 337 CZ2 TRP A 23 15.569 16.997 20.351 1.00 60.15 C ATOM 338 CZ3 TRP A 23 17.152 17.336 22.139 1.00 63.00 C ATOM 339 CH2 TRP A 23 15.870 17.005 21.718 1.00 54.12 C ATOM 0 H TRP A 23 20.964 16.447 17.347 1.00 12.31 H new ATOM 0 HA TRP A 23 21.972 17.794 19.692 1.00 13.33 H new ATOM 0 HB2 TRP A 23 20.291 19.243 19.380 1.00 64.53 H new ATOM 0 HB3 TRP A 23 20.463 18.629 17.747 1.00 64.53 H new ATOM 0 HD1 TRP A 23 18.191 17.921 16.677 1.00 45.25 H new ATOM 0 HE1 TRP A 23 15.826 17.224 17.476 1.00 11.45 H new ATOM 0 HE3 TRP A 23 19.194 17.926 21.645 1.00 33.23 H new ATOM 0 HZ2 TRP A 23 14.584 16.745 19.987 1.00 60.15 H new ATOM 0 HZ3 TRP A 23 17.348 17.332 23.201 1.00 63.00 H new ATOM 0 HH2 TRP A 23 15.109 16.755 22.442 1.00 54.12 H new ATOM 350 N VAL A 24 19.556 15.557 19.948 1.00 15.21 N ATOM 351 CA VAL A 24 18.876 14.671 20.878 1.00 64.00 C ATOM 352 C VAL A 24 19.912 13.814 21.609 1.00 44.45 C ATOM 353 O VAL A 24 19.912 13.746 22.837 1.00 42.53 O ATOM 354 CB VAL A 24 17.828 13.839 20.137 1.00 60.32 C ATOM 355 CG1 VAL A 24 18.249 12.370 20.060 1.00 72.25 C ATOM 356 CG2 VAL A 24 16.452 13.981 20.791 1.00 42.52 C ATOM 0 H VAL A 24 19.252 15.472 18.978 1.00 15.21 H new ATOM 0 HA VAL A 24 18.340 15.247 21.632 1.00 64.00 H new ATOM 0 HB VAL A 24 17.756 14.221 19.119 1.00 60.32 H new ATOM 0 HG11 VAL A 24 17.487 11.800 19.528 1.00 72.25 H new ATOM 0 HG12 VAL A 24 19.198 12.291 19.529 1.00 72.25 H new ATOM 0 HG13 VAL A 24 18.363 11.971 21.068 1.00 72.25 H new ATOM 0 HG21 VAL A 24 15.726 13.379 20.245 1.00 42.52 H new ATOM 0 HG22 VAL A 24 16.503 13.638 21.824 1.00 42.52 H new ATOM 0 HG23 VAL A 24 16.146 15.027 20.771 1.00 42.52 H new ATOM 366 N ILE A 25 20.771 13.182 20.822 1.00 31.11 N ATOM 367 CA ILE A 25 21.810 12.333 21.379 1.00 61.52 C ATOM 368 C ILE A 25 22.779 13.189 22.196 1.00 45.01 C ATOM 369 O ILE A 25 23.325 12.730 23.198 1.00 1.34 O ATOM 370 CB ILE A 25 22.488 11.521 20.273 1.00 4.21 C ATOM 371 CG1 ILE A 25 22.851 10.119 20.766 1.00 24.11 C ATOM 372 CG2 ILE A 25 23.703 12.265 19.714 1.00 21.40 C ATOM 373 CD1 ILE A 25 21.625 9.205 20.771 1.00 34.22 C ATOM 0 H ILE A 25 20.768 13.241 19.804 1.00 31.11 H new ATOM 0 HA ILE A 25 21.379 11.601 22.062 1.00 61.52 H new ATOM 0 HB ILE A 25 21.779 11.400 19.454 1.00 4.21 H new ATOM 0 HG12 ILE A 25 23.624 9.693 20.126 1.00 24.11 H new ATOM 0 HG13 ILE A 25 23.268 10.180 21.771 1.00 24.11 H new ATOM 0 HG21 ILE A 25 24.167 11.667 18.930 1.00 21.40 H new ATOM 0 HG22 ILE A 25 23.385 13.222 19.300 1.00 21.40 H new ATOM 0 HG23 ILE A 25 24.424 12.437 20.513 1.00 21.40 H new ATOM 0 HD11 ILE A 25 21.911 8.215 21.126 1.00 34.22 H new ATOM 0 HD12 ILE A 25 20.864 9.621 21.431 1.00 34.22 H new ATOM 0 HD13 ILE A 25 21.225 9.127 19.760 1.00 34.22 H new ATOM 385 N SER A 26 22.964 14.418 21.737 1.00 42.11 N ATOM 386 CA SER A 26 23.858 15.343 22.413 1.00 62.12 C ATOM 387 C SER A 26 23.281 15.726 23.777 1.00 22.11 C ATOM 388 O SER A 26 24.022 15.889 24.745 1.00 24.41 O ATOM 389 CB SER A 26 24.097 16.595 21.567 1.00 2.21 C ATOM 390 OG SER A 26 25.123 16.397 20.598 1.00 52.03 O ATOM 0 H SER A 26 22.510 14.795 20.905 1.00 42.11 H new ATOM 0 HA SER A 26 24.818 14.847 22.558 1.00 62.12 H new ATOM 0 HB2 SER A 26 23.172 16.874 21.063 1.00 2.21 H new ATOM 0 HB3 SER A 26 24.369 17.426 22.218 1.00 2.21 H new ATOM 0 HG SER A 26 24.742 15.976 19.799 1.00 52.03 H new ATOM 396 N ALA A 27 21.963 15.859 23.810 1.00 23.32 N ATOM 397 CA ALA A 27 21.278 16.220 25.040 1.00 62.52 C ATOM 398 C ALA A 27 21.336 15.042 26.015 1.00 2.22 C ATOM 399 O ALA A 27 21.382 15.238 27.229 1.00 51.44 O ATOM 400 CB ALA A 27 19.843 16.641 24.720 1.00 52.23 C ATOM 0 H ALA A 27 21.351 15.723 23.005 1.00 23.32 H new ATOM 0 HA ALA A 27 21.768 17.068 25.518 1.00 62.52 H new ATOM 0 HB1 ALA A 27 19.329 16.912 25.642 1.00 52.23 H new ATOM 0 HB2 ALA A 27 19.857 17.498 24.047 1.00 52.23 H new ATOM 0 HB3 ALA A 27 19.319 15.813 24.242 1.00 52.23 H new ATOM 406 N VAL A 28 21.333 13.845 25.448 1.00 34.33 N ATOM 407 CA VAL A 28 21.384 12.636 26.253 1.00 62.33 C ATOM 408 C VAL A 28 22.762 12.523 26.908 1.00 64.44 C ATOM 409 O VAL A 28 22.865 12.359 28.122 1.00 13.04 O ATOM 410 CB VAL A 28 21.029 11.420 25.394 1.00 52.20 C ATOM 411 CG1 VAL A 28 21.163 10.124 26.196 1.00 42.31 C ATOM 412 CG2 VAL A 28 19.623 11.557 24.805 1.00 45.42 C ATOM 0 H VAL A 28 21.296 13.686 24.441 1.00 34.33 H new ATOM 0 HA VAL A 28 20.646 12.679 27.054 1.00 62.33 H new ATOM 0 HB VAL A 28 21.737 11.376 24.566 1.00 52.20 H new ATOM 0 HG11 VAL A 28 20.905 9.276 25.562 1.00 42.31 H new ATOM 0 HG12 VAL A 28 22.190 10.017 26.545 1.00 42.31 H new ATOM 0 HG13 VAL A 28 20.490 10.155 27.053 1.00 42.31 H new ATOM 0 HG21 VAL A 28 19.395 10.680 24.199 1.00 45.42 H new ATOM 0 HG22 VAL A 28 18.896 11.638 25.613 1.00 45.42 H new ATOM 0 HG23 VAL A 28 19.575 12.451 24.183 1.00 45.42 H new ATOM 422 N ARG A 29 23.788 12.614 26.074 1.00 52.13 N ATOM 423 CA ARG A 29 25.155 12.524 26.556 1.00 4.14 C ATOM 424 C ARG A 29 25.522 13.780 27.349 1.00 1.14 C ATOM 425 O ARG A 29 26.386 13.736 28.224 1.00 44.25 O ATOM 426 CB ARG A 29 26.139 12.356 25.396 1.00 11.35 C ATOM 427 CG ARG A 29 26.051 13.538 24.428 1.00 22.41 C ATOM 428 CD ARG A 29 26.356 13.096 22.995 1.00 31.23 C ATOM 429 NE ARG A 29 27.181 11.867 23.009 1.00 13.01 N ATOM 430 CZ ARG A 29 28.530 11.862 23.041 1.00 23.33 C ATOM 431 NH1 ARG A 29 29.220 13.022 23.063 1.00 13.23 N ATOM 432 NH2 ARG A 29 29.166 10.705 23.051 1.00 73.31 N ATOM 0 H ARG A 29 23.699 12.749 25.067 1.00 52.13 H new ATOM 0 HA ARG A 29 25.221 11.649 27.203 1.00 4.14 H new ATOM 0 HB2 ARG A 29 27.154 12.274 25.784 1.00 11.35 H new ATOM 0 HB3 ARG A 29 25.925 11.429 24.864 1.00 11.35 H new ATOM 0 HG2 ARG A 29 25.054 13.976 24.473 1.00 22.41 H new ATOM 0 HG3 ARG A 29 26.754 14.314 24.731 1.00 22.41 H new ATOM 0 HD2 ARG A 29 25.426 12.914 22.456 1.00 31.23 H new ATOM 0 HD3 ARG A 29 26.881 13.890 22.465 1.00 31.23 H new ATOM 0 HE ARG A 29 26.700 10.968 22.993 1.00 13.01 H new ATOM 0 HH11 ARG A 29 28.722 13.912 23.056 1.00 13.23 H new ATOM 0 HH12 ARG A 29 30.240 13.009 23.087 1.00 13.23 H new ATOM 0 HH21 ARG A 29 28.638 9.833 23.035 1.00 73.31 H new ATOM 0 HH22 ARG A 29 30.185 10.684 23.075 1.00 73.31 H new ATOM 445 N GLY A 30 24.847 14.870 27.016 1.00 53.01 N ATOM 446 CA GLY A 30 25.091 16.136 27.686 1.00 52.00 C ATOM 447 C GLY A 30 24.524 16.123 29.107 1.00 74.40 C ATOM 448 O GLY A 30 25.113 16.700 30.020 1.00 75.23 O ATOM 0 H GLY A 30 24.131 14.903 26.291 1.00 53.01 H new ATOM 0 HA2 GLY A 30 26.163 16.333 27.720 1.00 52.00 H new ATOM 0 HA3 GLY A 30 24.636 16.946 27.117 1.00 52.00 H new ATOM 452 N PHE A 31 23.387 15.457 29.250 1.00 53.42 N ATOM 453 CA PHE A 31 22.734 15.361 30.544 1.00 15.12 C ATOM 454 C PHE A 31 23.404 14.300 31.419 1.00 74.41 C ATOM 455 O PHE A 31 23.380 14.395 32.645 1.00 11.20 O ATOM 456 CB PHE A 31 21.283 14.949 30.284 1.00 43.13 C ATOM 457 CG PHE A 31 20.733 13.939 31.292 1.00 33.05 C ATOM 458 CD1 PHE A 31 20.182 14.373 32.458 1.00 63.21 C ATOM 459 CD2 PHE A 31 20.794 12.607 31.023 1.00 14.25 C ATOM 460 CE1 PHE A 31 19.671 13.435 33.394 1.00 2.41 C ATOM 461 CE2 PHE A 31 20.283 11.670 31.960 1.00 74.24 C ATOM 462 CZ PHE A 31 19.732 12.104 33.125 1.00 21.41 C ATOM 0 H PHE A 31 22.902 14.979 28.491 1.00 53.42 H new ATOM 0 HA PHE A 31 22.798 16.316 31.065 1.00 15.12 H new ATOM 0 HB2 PHE A 31 20.655 15.840 30.298 1.00 43.13 H new ATOM 0 HB3 PHE A 31 21.211 14.524 29.283 1.00 43.13 H new ATOM 0 HD1 PHE A 31 20.133 15.431 32.672 1.00 63.21 H new ATOM 0 HD2 PHE A 31 21.231 12.262 30.097 1.00 14.25 H new ATOM 0 HE1 PHE A 31 19.234 13.779 34.320 1.00 2.41 H new ATOM 0 HE2 PHE A 31 20.332 10.612 31.747 1.00 74.24 H new ATOM 0 HZ PHE A 31 19.343 11.391 33.837 1.00 21.41 H new ATOM 472 N ILE A 32 23.985 13.312 30.754 1.00 5.23 N ATOM 473 CA ILE A 32 24.661 12.234 31.456 1.00 70.21 C ATOM 474 C ILE A 32 25.744 12.821 32.363 1.00 0.11 C ATOM 475 O ILE A 32 25.912 12.382 33.500 1.00 63.34 O ATOM 476 CB ILE A 32 25.187 11.195 30.463 1.00 10.40 C ATOM 477 CG1 ILE A 32 24.964 9.775 30.986 1.00 71.22 C ATOM 478 CG2 ILE A 32 26.656 11.457 30.123 1.00 75.14 C ATOM 479 CD1 ILE A 32 24.557 8.831 29.852 1.00 24.03 C ATOM 0 H ILE A 32 24.002 13.235 29.737 1.00 5.23 H new ATOM 0 HA ILE A 32 23.961 11.701 32.099 1.00 70.21 H new ATOM 0 HB ILE A 32 24.620 11.289 29.537 1.00 10.40 H new ATOM 0 HG12 ILE A 32 25.876 9.410 31.458 1.00 71.22 H new ATOM 0 HG13 ILE A 32 24.189 9.783 31.753 1.00 71.22 H new ATOM 0 HG21 ILE A 32 27.006 10.705 29.416 1.00 75.14 H new ATOM 0 HG22 ILE A 32 26.756 12.447 29.678 1.00 75.14 H new ATOM 0 HG23 ILE A 32 27.255 11.406 31.032 1.00 75.14 H new ATOM 0 HD11 ILE A 32 24.405 7.828 30.251 1.00 24.03 H new ATOM 0 HD12 ILE A 32 23.632 9.186 29.398 1.00 24.03 H new ATOM 0 HD13 ILE A 32 25.345 8.806 29.099 1.00 24.03 H new ATOM 491 N HIS A 33 26.450 13.805 31.827 1.00 44.41 N ATOM 492 CA HIS A 33 27.513 14.457 32.574 1.00 54.41 C ATOM 493 C HIS A 33 26.912 15.514 33.503 1.00 3.41 C ATOM 494 O HIS A 33 27.585 16.005 34.408 1.00 23.45 O ATOM 495 CB HIS A 33 28.569 15.031 31.628 1.00 41.04 C ATOM 496 CG HIS A 33 28.091 16.211 30.816 1.00 55.12 C ATOM 497 ND1 HIS A 33 28.032 17.497 31.325 1.00 61.23 N ATOM 498 CD2 HIS A 33 27.650 16.287 29.527 1.00 21.51 C ATOM 499 CE1 HIS A 33 27.575 18.301 30.377 1.00 53.43 C ATOM 500 NE2 HIS A 33 27.338 17.549 29.264 1.00 41.44 N ATOM 0 H HIS A 33 26.307 14.167 30.884 1.00 44.41 H new ATOM 0 HA HIS A 33 28.027 13.725 33.197 1.00 54.41 H new ATOM 0 HB2 HIS A 33 29.439 15.333 32.212 1.00 41.04 H new ATOM 0 HB3 HIS A 33 28.899 14.245 30.948 1.00 41.04 H new ATOM 0 HD1 HIS A 33 28.296 17.778 32.270 1.00 61.23 H new ATOM 0 HD2 HIS A 33 27.569 15.460 28.838 1.00 21.51 H new ATOM 0 HE1 HIS A 33 27.418 19.365 30.469 1.00 53.43 H new ATOM 508 N GLY A 34 25.652 15.834 33.247 1.00 44.31 N ATOM 509 CA GLY A 34 24.954 16.824 34.049 1.00 53.21 C ATOM 510 C GLY A 34 24.360 17.924 33.167 1.00 13.41 C ATOM 511 O GLY A 34 23.603 18.768 33.646 1.00 63.11 O ATOM 0 H GLY A 34 25.097 15.425 32.496 1.00 44.31 H new ATOM 0 HA2 GLY A 34 24.160 16.341 34.619 1.00 53.21 H new ATOM 0 HA3 GLY A 34 25.642 17.264 34.771 1.00 53.21 H new TER 515 GLY A 34