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+ -127:sc= -0.482 (180deg=-0.954) USER MOD Single : A 3 HIS :FLIP no HD1:sc= -1.24! C(o=-3!,f=-1.2!) 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= -1.61 F(o=-2.9!,f=-1.6) USER MOD Single : A 13 ASN :FLIP amide:sc= -0.405 F(o=-2.5,f=-0.4) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -146:sc=-0.00715 (180deg=-0.061) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HE2:sc= -7.46! C(o=-7.5!,f=-8.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 8.623 -0.642 4.020 1.00 74.32 N ATOM 2 CA VAL A 1 7.976 0.529 3.453 1.00 43.13 C ATOM 3 C VAL A 1 6.948 0.085 2.410 1.00 22.44 C ATOM 4 O VAL A 1 7.044 -1.016 1.869 1.00 12.21 O ATOM 5 CB VAL A 1 9.028 1.484 2.885 1.00 5.02 C ATOM 6 CG1 VAL A 1 10.069 1.847 3.946 1.00 21.35 C ATOM 7 CG2 VAL A 1 9.696 0.889 1.643 1.00 12.25 C ATOM 0 H1 VAL A 1 8.556 -0.608 5.057 1.00 74.32 H new ATOM 0 H2 VAL A 1 8.153 -1.502 3.671 1.00 74.32 H new ATOM 0 H3 VAL A 1 9.624 -0.656 3.738 1.00 74.32 H new ATOM 0 HA VAL A 1 7.439 1.079 4.225 1.00 43.13 H new ATOM 0 HB VAL A 1 8.520 2.401 2.586 1.00 5.02 H new ATOM 0 HG11 VAL A 1 10.805 2.527 3.516 1.00 21.35 H new ATOM 0 HG12 VAL A 1 9.576 2.332 4.789 1.00 21.35 H new ATOM 0 HG13 VAL A 1 10.569 0.942 4.290 1.00 21.35 H new ATOM 0 HG21 VAL A 1 10.439 1.588 1.259 1.00 12.25 H new ATOM 0 HG22 VAL A 1 10.183 -0.050 1.906 1.00 12.25 H new ATOM 0 HG23 VAL A 1 8.942 0.705 0.877 1.00 12.25 H new ATOM 17 N PHE A 2 5.988 0.963 2.161 1.00 45.15 N ATOM 18 CA PHE A 2 4.944 0.675 1.193 1.00 74.13 C ATOM 19 C PHE A 2 4.227 1.956 0.762 1.00 52.21 C ATOM 20 O PHE A 2 3.003 1.975 0.635 1.00 65.41 O ATOM 21 CB PHE A 2 3.939 -0.250 1.882 1.00 72.53 C ATOM 22 CG PHE A 2 3.184 0.403 3.041 1.00 40.30 C ATOM 23 CD1 PHE A 2 3.767 0.494 4.267 1.00 53.25 C ATOM 24 CD2 PHE A 2 1.931 0.894 2.846 1.00 75.51 C ATOM 25 CE1 PHE A 2 3.066 1.101 5.342 1.00 22.14 C ATOM 26 CE2 PHE A 2 1.230 1.500 3.922 1.00 40.22 C ATOM 27 CZ PHE A 2 1.813 1.591 5.147 1.00 13.14 C ATOM 0 H PHE A 2 5.911 1.874 2.613 1.00 45.15 H new ATOM 0 HA PHE A 2 5.377 0.216 0.304 1.00 74.13 H new ATOM 0 HB2 PHE A 2 3.218 -0.600 1.144 1.00 72.53 H new ATOM 0 HB3 PHE A 2 4.466 -1.129 2.254 1.00 72.53 H new ATOM 0 HD1 PHE A 2 4.762 0.105 4.422 1.00 53.25 H new ATOM 0 HD2 PHE A 2 1.469 0.823 1.872 1.00 75.51 H new ATOM 0 HE1 PHE A 2 3.528 1.174 6.315 1.00 22.14 H new ATOM 0 HE2 PHE A 2 0.234 1.888 3.767 1.00 40.22 H new ATOM 0 HZ PHE A 2 1.280 2.053 5.965 1.00 13.14 H new ATOM 37 N HIS A 3 5.019 2.997 0.549 1.00 21.51 N ATOM 38 CA HIS A 3 4.475 4.279 0.135 1.00 25.02 C ATOM 39 C HIS A 3 5.619 5.266 -0.109 1.00 14.23 C ATOM 40 O HIS A 3 5.568 6.062 -1.046 1.00 34.53 O ATOM 41 CB HIS A 3 3.457 4.792 1.155 1.00 74.30 C ATOM 42 CG HIS A 3 3.354 6.297 1.217 1.00 4.03 C ATOM 43 ND1 HIS A 3 4.310 7.247 1.430 1.00 22.25 N flip ATOM 44 CD2 HIS A 3 2.159 6.975 1.051 1.00 54.22 C flip ATOM 45 CE1 HIS A 3 3.730 8.441 1.394 1.00 23.31 C flip ATOM 46 NE2 HIS A 3 2.396 8.274 1.160 1.00 33.51 N flip ATOM 0 H HIS A 3 6.033 2.978 0.655 1.00 21.51 H new ATOM 0 HA HIS A 3 3.934 4.163 -0.804 1.00 25.02 H new ATOM 0 HB2 HIS A 3 2.477 4.381 0.913 1.00 74.30 H new ATOM 0 HB3 HIS A 3 3.726 4.416 2.142 1.00 74.30 H new ATOM 0 HD2 HIS A 3 1.197 6.522 0.864 1.00 54.22 H new ATOM 0 HE1 HIS A 3 4.231 9.388 1.528 1.00 23.31 H new ATOM 0 HE2 HIS A 3 1.703 9.018 1.083 1.00 33.51 H new ATOM 54 N ALA A 4 6.623 5.183 0.751 1.00 62.20 N ATOM 55 CA ALA A 4 7.777 6.059 0.641 1.00 62.02 C ATOM 56 C ALA A 4 8.510 5.768 -0.671 1.00 14.14 C ATOM 57 O ALA A 4 8.810 6.684 -1.434 1.00 43.23 O ATOM 58 CB ALA A 4 8.677 5.875 1.864 1.00 31.35 C ATOM 0 H ALA A 4 6.661 4.522 1.527 1.00 62.20 H new ATOM 0 HA ALA A 4 7.465 7.103 0.620 1.00 62.02 H new ATOM 0 HB1 ALA A 4 9.543 6.532 1.781 1.00 31.35 H new ATOM 0 HB2 ALA A 4 8.119 6.122 2.767 1.00 31.35 H new ATOM 0 HB3 ALA A 4 9.012 4.839 1.917 1.00 31.35 H new ATOM 64 N TYR A 5 8.776 4.489 -0.892 1.00 14.15 N ATOM 65 CA TYR A 5 9.467 4.066 -2.097 1.00 62.14 C ATOM 66 C TYR A 5 10.778 4.835 -2.276 1.00 60.50 C ATOM 67 O TYR A 5 11.184 5.590 -1.395 1.00 14.54 O ATOM 68 CB TYR A 5 8.531 4.401 -3.260 1.00 52.10 C ATOM 69 CG TYR A 5 7.478 3.327 -3.541 1.00 65.30 C ATOM 70 CD1 TYR A 5 6.486 3.074 -2.616 1.00 51.31 C ATOM 71 CD2 TYR A 5 7.522 2.610 -4.720 1.00 32.23 C ATOM 72 CE1 TYR A 5 5.495 2.063 -2.881 1.00 4.14 C ATOM 73 CE2 TYR A 5 6.531 1.599 -4.984 1.00 64.52 C ATOM 74 CZ TYR A 5 5.567 1.375 -4.052 1.00 1.15 C ATOM 75 OH TYR A 5 4.632 0.420 -4.301 1.00 54.04 O ATOM 0 H TYR A 5 8.525 3.732 -0.256 1.00 14.15 H new ATOM 0 HA TYR A 5 9.709 3.004 -2.047 1.00 62.14 H new ATOM 0 HB2 TYR A 5 8.026 5.343 -3.047 1.00 52.10 H new ATOM 0 HB3 TYR A 5 9.127 4.555 -4.160 1.00 52.10 H new ATOM 0 HD1 TYR A 5 6.453 3.634 -1.693 1.00 51.31 H new ATOM 0 HD2 TYR A 5 8.299 2.807 -5.444 1.00 32.23 H new ATOM 0 HE1 TYR A 5 4.712 1.856 -2.166 1.00 4.14 H new ATOM 0 HE2 TYR A 5 6.553 1.031 -5.902 1.00 64.52 H new ATOM 0 HH TYR A 5 4.806 0.011 -5.174 1.00 54.04 H new ATOM 85 N SER A 6 11.404 4.615 -3.423 1.00 23.53 N ATOM 86 CA SER A 6 12.661 5.277 -3.728 1.00 71.02 C ATOM 87 C SER A 6 13.581 5.243 -2.506 1.00 62.44 C ATOM 88 O SER A 6 13.508 6.118 -1.645 1.00 64.21 O ATOM 89 CB SER A 6 12.427 6.721 -4.176 1.00 45.05 C ATOM 90 OG SER A 6 11.624 6.792 -5.352 1.00 3.15 O ATOM 0 H SER A 6 11.064 3.988 -4.152 1.00 23.53 H new ATOM 0 HA SER A 6 13.139 4.742 -4.549 1.00 71.02 H new ATOM 0 HB2 SER A 6 11.943 7.276 -3.372 1.00 45.05 H new ATOM 0 HB3 SER A 6 13.387 7.203 -4.363 1.00 45.05 H new ATOM 0 HG SER A 6 11.496 7.730 -5.605 1.00 3.15 H new ATOM 96 N ALA A 7 14.426 4.223 -2.470 1.00 72.42 N ATOM 97 CA ALA A 7 15.359 4.063 -1.368 1.00 63.42 C ATOM 98 C ALA A 7 16.256 5.299 -1.282 1.00 2.13 C ATOM 99 O ALA A 7 16.633 5.722 -0.190 1.00 24.52 O ATOM 100 CB ALA A 7 16.160 2.773 -1.561 1.00 5.44 C ATOM 0 H ALA A 7 14.484 3.499 -3.186 1.00 72.42 H new ATOM 0 HA ALA A 7 14.825 3.977 -0.422 1.00 63.42 H new ATOM 0 HB1 ALA A 7 16.860 2.652 -0.734 1.00 5.44 H new ATOM 0 HB2 ALA A 7 15.479 1.922 -1.587 1.00 5.44 H new ATOM 0 HB3 ALA A 7 16.712 2.824 -2.500 1.00 5.44 H new ATOM 106 N ARG A 8 16.572 5.845 -2.447 1.00 72.51 N ATOM 107 CA ARG A 8 17.417 7.024 -2.517 1.00 3.21 C ATOM 108 C ARG A 8 16.725 8.214 -1.850 1.00 15.13 C ATOM 109 O ARG A 8 17.355 9.237 -1.588 1.00 2.13 O ATOM 110 CB ARG A 8 17.745 7.382 -3.968 1.00 22.31 C ATOM 111 CG ARG A 8 19.113 6.828 -4.374 1.00 35.35 C ATOM 112 CD ARG A 8 18.996 5.381 -4.857 1.00 23.30 C ATOM 113 NE ARG A 8 18.725 4.484 -3.711 1.00 0.41 N ATOM 114 CZ ARG A 8 19.053 3.175 -3.680 1.00 4.45 C ATOM 115 NH1 ARG A 8 19.669 2.598 -4.733 1.00 60.01 N ATOM 116 NH2 ARG A 8 18.763 2.468 -2.603 1.00 43.42 N ATOM 0 H ARG A 8 16.257 5.492 -3.351 1.00 72.51 H new ATOM 0 HA ARG A 8 18.345 6.798 -1.992 1.00 3.21 H new ATOM 0 HB2 ARG A 8 16.976 6.981 -4.628 1.00 22.31 H new ATOM 0 HB3 ARG A 8 17.737 8.465 -4.090 1.00 22.31 H new ATOM 0 HG2 ARG A 8 19.540 7.446 -5.164 1.00 35.35 H new ATOM 0 HG3 ARG A 8 19.796 6.878 -3.526 1.00 35.35 H new ATOM 0 HD2 ARG A 8 18.195 5.298 -5.592 1.00 23.30 H new ATOM 0 HD3 ARG A 8 19.918 5.080 -5.355 1.00 23.30 H new ATOM 0 HE ARG A 8 18.261 4.880 -2.893 1.00 0.41 H new ATOM 0 HH11 ARG A 8 19.890 3.152 -5.561 1.00 60.01 H new ATOM 0 HH12 ARG A 8 19.913 1.608 -4.701 1.00 60.01 H new ATOM 0 HH21 ARG A 8 18.298 2.912 -1.811 1.00 43.42 H new ATOM 0 HH22 ARG A 8 19.004 1.478 -2.563 1.00 43.42 H new ATOM 129 N GLY A 9 15.436 8.041 -1.594 1.00 22.52 N ATOM 130 CA GLY A 9 14.651 9.087 -0.962 1.00 50.42 C ATOM 131 C GLY A 9 14.350 8.742 0.498 1.00 61.13 C ATOM 132 O GLY A 9 14.298 9.627 1.351 1.00 62.34 O ATOM 0 H GLY A 9 14.916 7.191 -1.813 1.00 22.52 H new ATOM 0 HA2 GLY A 9 15.191 10.032 -1.012 1.00 50.42 H new ATOM 0 HA3 GLY A 9 13.717 9.225 -1.507 1.00 50.42 H new ATOM 136 N VAL A 10 14.160 7.453 0.740 1.00 13.44 N ATOM 137 CA VAL A 10 13.865 6.980 2.082 1.00 3.23 C ATOM 138 C VAL A 10 15.049 7.294 3.000 1.00 14.01 C ATOM 139 O VAL A 10 14.870 7.858 4.079 1.00 72.24 O ATOM 140 CB VAL A 10 13.515 5.491 2.047 1.00 53.31 C ATOM 141 CG1 VAL A 10 14.764 4.629 2.237 1.00 42.12 C ATOM 142 CG2 VAL A 10 12.451 5.154 3.094 1.00 60.44 C ATOM 0 H VAL A 10 14.205 6.722 0.030 1.00 13.44 H new ATOM 0 HA VAL A 10 12.994 7.496 2.486 1.00 3.23 H new ATOM 0 HB VAL A 10 13.101 5.267 1.064 1.00 53.31 H new ATOM 0 HG11 VAL A 10 14.487 3.575 2.208 1.00 42.12 H new ATOM 0 HG12 VAL A 10 15.476 4.839 1.439 1.00 42.12 H new ATOM 0 HG13 VAL A 10 15.221 4.858 3.200 1.00 42.12 H new ATOM 0 HG21 VAL A 10 12.220 4.090 3.048 1.00 60.44 H new ATOM 0 HG22 VAL A 10 12.826 5.402 4.087 1.00 60.44 H new ATOM 0 HG23 VAL A 10 11.548 5.730 2.893 1.00 60.44 H new ATOM 152 N ARG A 11 16.231 6.915 2.538 1.00 2.23 N ATOM 153 CA ARG A 11 17.444 7.149 3.304 1.00 13.22 C ATOM 154 C ARG A 11 17.770 8.643 3.337 1.00 4.55 C ATOM 155 O ARG A 11 18.194 9.167 4.367 1.00 50.12 O ATOM 156 CB ARG A 11 18.628 6.388 2.706 1.00 45.21 C ATOM 157 CG ARG A 11 18.897 6.835 1.267 1.00 31.13 C ATOM 158 CD ARG A 11 19.520 5.702 0.449 1.00 42.31 C ATOM 159 NE ARG A 11 18.742 4.457 0.633 1.00 52.10 N ATOM 160 CZ ARG A 11 19.255 3.216 0.493 1.00 12.23 C ATOM 161 NH1 ARG A 11 20.553 3.044 0.166 1.00 3.51 N ATOM 162 NH2 ARG A 11 18.468 2.173 0.681 1.00 13.42 N ATOM 0 H ARG A 11 16.375 6.447 1.643 1.00 2.23 H new ATOM 0 HA ARG A 11 17.271 6.789 4.318 1.00 13.22 H new ATOM 0 HB2 ARG A 11 19.517 6.555 3.315 1.00 45.21 H new ATOM 0 HB3 ARG A 11 18.424 5.317 2.726 1.00 45.21 H new ATOM 0 HG2 ARG A 11 17.965 7.155 0.801 1.00 31.13 H new ATOM 0 HG3 ARG A 11 19.564 7.697 1.269 1.00 31.13 H new ATOM 0 HD2 ARG A 11 19.542 5.974 -0.606 1.00 42.31 H new ATOM 0 HD3 ARG A 11 20.553 5.544 0.759 1.00 42.31 H new ATOM 0 HE ARG A 11 17.756 4.542 0.881 1.00 52.10 H new ATOM 0 HH11 ARG A 11 21.155 3.855 0.023 1.00 3.51 H new ATOM 0 HH12 ARG A 11 20.932 2.103 0.062 1.00 3.51 H new ATOM 0 HH21 ARG A 11 17.488 2.311 0.928 1.00 13.42 H new ATOM 0 HH22 ARG A 11 18.840 1.229 0.579 1.00 13.42 H new ATOM 175 N ASN A 12 17.561 9.288 2.199 1.00 63.11 N ATOM 176 CA ASN A 12 17.828 10.712 2.085 1.00 63.32 C ATOM 177 C ASN A 12 16.974 11.470 3.103 1.00 23.42 C ATOM 178 O ASN A 12 17.303 12.593 3.481 1.00 41.13 O ATOM 179 CB ASN A 12 17.471 11.229 0.690 1.00 22.10 C ATOM 180 CG ASN A 12 18.703 11.254 -0.217 1.00 53.05 C ATOM 181 OD1 ASN A 12 19.327 10.084 -0.314 1.00 71.40 O flip ATOM 182 ND2 ASN A 12 19.062 12.269 -0.792 1.00 64.10 N flip ATOM 0 H ASN A 12 17.210 8.851 1.347 1.00 63.11 H new ATOM 0 HA ASN A 12 18.891 10.872 2.268 1.00 63.32 H new ATOM 0 HB2 ASN A 12 16.703 10.594 0.249 1.00 22.10 H new ATOM 0 HB3 ASN A 12 17.051 12.232 0.766 1.00 22.10 H new ATOM 0 HD21 ASN A 12 18.536 13.135 -0.674 1.00 64.10 H new ATOM 0 HD22 ASN A 12 19.887 12.251 -1.391 1.00 64.10 H new ATOM 189 N ASN A 13 15.894 10.824 3.519 1.00 43.41 N ATOM 190 CA ASN A 13 14.991 11.423 4.486 1.00 14.52 C ATOM 191 C ASN A 13 15.442 11.050 5.899 1.00 22.43 C ATOM 192 O ASN A 13 15.040 11.685 6.872 1.00 15.52 O ATOM 193 CB ASN A 13 13.562 10.911 4.296 1.00 54.45 C ATOM 194 CG ASN A 13 12.827 11.722 3.226 1.00 71.44 C ATOM 195 OD1 ASN A 13 13.561 11.986 2.148 1.00 64.24 O flip ATOM 196 ND2 ASN A 13 11.670 12.083 3.369 1.00 33.13 N flip ATOM 0 H ASN A 13 15.625 9.892 3.204 1.00 43.41 H new ATOM 0 HA ASN A 13 15.010 12.503 4.340 1.00 14.52 H new ATOM 0 HB2 ASN A 13 13.584 9.860 4.010 1.00 54.45 H new ATOM 0 HB3 ASN A 13 13.021 10.973 5.240 1.00 54.45 H new ATOM 0 HD21 ASN A 13 11.164 11.846 4.222 1.00 33.13 H new ATOM 0 HD22 ASN A 13 11.209 12.621 2.635 1.00 33.13 H new ATOM 203 N TYR A 14 16.272 10.019 5.968 1.00 44.34 N ATOM 204 CA TYR A 14 16.783 9.553 7.246 1.00 41.14 C ATOM 205 C TYR A 14 17.958 10.414 7.713 1.00 25.24 C ATOM 206 O TYR A 14 18.027 10.796 8.881 1.00 70.44 O ATOM 207 CB TYR A 14 17.276 8.124 7.007 1.00 51.51 C ATOM 208 CG TYR A 14 18.780 7.942 7.216 1.00 4.05 C ATOM 209 CD1 TYR A 14 19.337 8.172 8.458 1.00 20.44 C ATOM 210 CD2 TYR A 14 19.581 7.548 6.164 1.00 70.12 C ATOM 211 CE1 TYR A 14 20.753 8.000 8.656 1.00 61.13 C ATOM 212 CE2 TYR A 14 20.997 7.376 6.361 1.00 0.10 C ATOM 213 CZ TYR A 14 21.513 7.611 7.597 1.00 22.43 C ATOM 214 OH TYR A 14 22.851 7.448 7.784 1.00 55.44 O ATOM 0 H TYR A 14 16.603 9.493 5.159 1.00 44.34 H new ATOM 0 HA TYR A 14 16.009 9.606 8.012 1.00 41.14 H new ATOM 0 HB2 TYR A 14 16.742 7.450 7.677 1.00 51.51 H new ATOM 0 HB3 TYR A 14 17.023 7.829 5.989 1.00 51.51 H new ATOM 0 HD1 TYR A 14 18.710 8.481 9.282 1.00 20.44 H new ATOM 0 HD2 TYR A 14 19.146 7.368 5.192 1.00 70.12 H new ATOM 0 HE1 TYR A 14 21.201 8.176 9.623 1.00 61.13 H new ATOM 0 HE2 TYR A 14 21.635 7.067 5.546 1.00 0.10 H new ATOM 0 HH TYR A 14 23.267 7.167 6.942 1.00 55.44 H new ATOM 224 N LYS A 15 18.854 10.694 6.778 1.00 3.13 N ATOM 225 CA LYS A 15 20.023 11.503 7.080 1.00 22.41 C ATOM 226 C LYS A 15 19.573 12.849 7.651 1.00 42.14 C ATOM 227 O LYS A 15 20.356 13.549 8.290 1.00 4.24 O ATOM 228 CB LYS A 15 20.922 11.626 5.848 1.00 11.21 C ATOM 229 CG LYS A 15 20.094 11.904 4.592 1.00 44.45 C ATOM 230 CD LYS A 15 20.718 13.029 3.762 1.00 21.41 C ATOM 231 CE LYS A 15 20.360 14.399 4.339 1.00 11.45 C ATOM 232 NZ LYS A 15 21.561 15.053 4.906 1.00 33.14 N ATOM 0 H LYS A 15 18.794 10.375 5.811 1.00 3.13 H new ATOM 0 HA LYS A 15 20.633 11.021 7.844 1.00 22.41 H new ATOM 0 HB2 LYS A 15 21.643 12.430 5.998 1.00 11.21 H new ATOM 0 HB3 LYS A 15 21.492 10.707 5.716 1.00 11.21 H new ATOM 0 HG2 LYS A 15 20.025 10.998 3.990 1.00 44.45 H new ATOM 0 HG3 LYS A 15 19.077 12.177 4.875 1.00 44.45 H new ATOM 0 HD2 LYS A 15 21.801 12.912 3.740 1.00 21.41 H new ATOM 0 HD3 LYS A 15 20.369 12.962 2.732 1.00 21.41 H new ATOM 0 HE2 LYS A 15 19.930 15.028 3.559 1.00 11.45 H new ATOM 0 HE3 LYS A 15 19.600 14.287 5.113 1.00 11.45 H new ATOM 0 HZ1 LYS A 15 21.290 15.618 5.736 1.00 33.14 H new ATOM 0 HZ2 LYS A 15 22.249 14.327 5.191 1.00 33.14 H new ATOM 0 HZ3 LYS A 15 21.989 15.674 4.190 1.00 33.14 H new ATOM 245 N SER A 16 18.313 13.171 7.398 1.00 1.11 N ATOM 246 CA SER A 16 17.749 14.421 7.879 1.00 44.35 C ATOM 247 C SER A 16 17.516 14.344 9.389 1.00 44.03 C ATOM 248 O SER A 16 17.946 15.225 10.133 1.00 72.44 O ATOM 249 CB SER A 16 16.442 14.749 7.156 1.00 55.42 C ATOM 250 OG SER A 16 16.516 15.986 6.452 1.00 43.31 O ATOM 0 H SER A 16 17.667 12.588 6.866 1.00 1.11 H new ATOM 0 HA SER A 16 18.460 15.220 7.669 1.00 44.35 H new ATOM 0 HB2 SER A 16 16.204 13.948 6.456 1.00 55.42 H new ATOM 0 HB3 SER A 16 15.628 14.792 7.880 1.00 55.42 H new ATOM 0 HG SER A 16 15.662 16.158 6.003 1.00 43.31 H new ATOM 256 N ALA A 17 16.837 13.282 9.797 1.00 51.42 N ATOM 257 CA ALA A 17 16.542 13.079 11.205 1.00 74.31 C ATOM 258 C ALA A 17 17.851 12.890 11.974 1.00 73.51 C ATOM 259 O ALA A 17 17.866 12.943 13.203 1.00 62.43 O ATOM 260 CB ALA A 17 15.596 11.886 11.361 1.00 61.10 C ATOM 0 H ALA A 17 16.483 12.553 9.177 1.00 51.42 H new ATOM 0 HA ALA A 17 16.038 13.951 11.622 1.00 74.31 H new ATOM 0 HB1 ALA A 17 15.374 11.733 12.417 1.00 61.10 H new ATOM 0 HB2 ALA A 17 14.670 12.083 10.821 1.00 61.10 H new ATOM 0 HB3 ALA A 17 16.069 10.991 10.956 1.00 61.10 H new ATOM 266 N VAL A 18 18.917 12.673 11.219 1.00 64.34 N ATOM 267 CA VAL A 18 20.228 12.475 11.814 1.00 42.42 C ATOM 268 C VAL A 18 20.798 13.829 12.242 1.00 42.21 C ATOM 269 O VAL A 18 21.550 13.911 13.212 1.00 11.40 O ATOM 270 CB VAL A 18 21.138 11.725 10.839 1.00 40.11 C ATOM 271 CG1 VAL A 18 22.612 12.015 11.130 1.00 14.34 C ATOM 272 CG2 VAL A 18 20.858 10.221 10.874 1.00 13.42 C ATOM 0 H VAL A 18 18.900 12.630 10.200 1.00 64.34 H new ATOM 0 HA VAL A 18 20.152 11.856 12.708 1.00 42.42 H new ATOM 0 HB VAL A 18 20.919 12.084 9.833 1.00 40.11 H new ATOM 0 HG11 VAL A 18 23.237 11.470 10.423 1.00 14.34 H new ATOM 0 HG12 VAL A 18 22.799 13.084 11.030 1.00 14.34 H new ATOM 0 HG13 VAL A 18 22.852 11.698 12.145 1.00 14.34 H new ATOM 0 HG21 VAL A 18 21.518 9.712 10.172 1.00 13.42 H new ATOM 0 HG22 VAL A 18 21.036 9.841 11.880 1.00 13.42 H new ATOM 0 HG23 VAL A 18 19.820 10.037 10.595 1.00 13.42 H new ATOM 282 N GLY A 19 20.418 14.857 11.498 1.00 44.35 N ATOM 283 CA GLY A 19 20.882 16.203 11.788 1.00 43.31 C ATOM 284 C GLY A 19 20.570 16.591 13.235 1.00 74.13 C ATOM 285 O GLY A 19 21.472 16.929 13.999 1.00 13.04 O ATOM 0 H GLY A 19 19.794 14.785 10.695 1.00 44.35 H new ATOM 0 HA2 GLY A 19 21.956 16.266 11.614 1.00 43.31 H new ATOM 0 HA3 GLY A 19 20.407 16.910 11.108 1.00 43.31 H new ATOM 289 N PRO A 20 19.254 16.527 13.575 1.00 5.13 N ATOM 290 CA PRO A 20 18.812 16.867 14.917 1.00 55.34 C ATOM 291 C PRO A 20 19.158 15.754 15.907 1.00 12.04 C ATOM 292 O PRO A 20 19.305 16.005 17.103 1.00 52.35 O ATOM 293 CB PRO A 20 17.316 17.104 14.789 1.00 54.54 C ATOM 294 CG PRO A 20 16.898 16.439 13.487 1.00 10.13 C ATOM 295 CD PRO A 20 18.158 16.131 12.696 1.00 65.11 C ATOM 0 HA PRO A 20 19.310 17.752 15.313 1.00 55.34 H new ATOM 0 HB2 PRO A 20 16.779 16.676 15.636 1.00 54.54 H new ATOM 0 HB3 PRO A 20 17.089 18.170 14.773 1.00 54.54 H new ATOM 0 HG2 PRO A 20 16.340 15.524 13.687 1.00 10.13 H new ATOM 0 HG3 PRO A 20 16.240 17.095 12.917 1.00 10.13 H new ATOM 0 HD2 PRO A 20 18.217 15.073 12.442 1.00 65.11 H new ATOM 0 HD3 PRO A 20 18.182 16.686 11.758 1.00 65.11 H new ATOM 303 N ALA A 21 19.278 14.547 15.374 1.00 43.31 N ATOM 304 CA ALA A 21 19.605 13.395 16.196 1.00 32.43 C ATOM 305 C ALA A 21 20.871 13.691 17.003 1.00 71.05 C ATOM 306 O ALA A 21 21.089 13.103 18.061 1.00 40.13 O ATOM 307 CB ALA A 21 19.756 12.159 15.307 1.00 52.03 C ATOM 0 H ALA A 21 19.155 14.342 14.382 1.00 43.31 H new ATOM 0 HA ALA A 21 18.803 13.190 16.905 1.00 32.43 H new ATOM 0 HB1 ALA A 21 20.001 11.295 15.924 1.00 52.03 H new ATOM 0 HB2 ALA A 21 18.820 11.974 14.779 1.00 52.03 H new ATOM 0 HB3 ALA A 21 20.554 12.326 14.584 1.00 52.03 H new ATOM 313 N ASP A 22 21.672 14.602 16.471 1.00 4.53 N ATOM 314 CA ASP A 22 22.911 14.984 17.128 1.00 20.03 C ATOM 315 C ASP A 22 22.588 15.796 18.384 1.00 40.41 C ATOM 316 O ASP A 22 23.297 15.707 19.385 1.00 30.20 O ATOM 317 CB ASP A 22 23.775 15.853 16.212 1.00 23.34 C ATOM 318 CG ASP A 22 25.279 15.580 16.293 1.00 53.35 C ATOM 319 OD1 ASP A 22 25.736 14.450 16.068 1.00 32.31 O ATOM 320 OD2 ASP A 22 26.002 16.602 16.605 1.00 70.12 O ATOM 0 H ASP A 22 21.488 15.087 15.593 1.00 4.53 H new ATOM 0 HA ASP A 22 23.455 14.073 17.379 1.00 20.03 H new ATOM 0 HB2 ASP A 22 23.449 15.706 15.182 1.00 23.34 H new ATOM 0 HB3 ASP A 22 23.597 16.900 16.456 1.00 23.34 H new ATOM 326 N TRP A 23 21.517 16.571 18.290 1.00 63.05 N ATOM 327 CA TRP A 23 21.092 17.399 19.405 1.00 33.33 C ATOM 328 C TRP A 23 20.502 16.480 20.477 1.00 14.34 C ATOM 329 O TRP A 23 20.886 16.554 21.643 1.00 3.04 O ATOM 330 CB TRP A 23 20.115 18.482 18.943 1.00 4.21 C ATOM 331 CG TRP A 23 18.650 18.043 18.949 1.00 71.11 C ATOM 332 CD1 TRP A 23 17.829 17.894 17.900 1.00 22.31 C ATOM 333 CD2 TRP A 23 17.860 17.700 20.107 1.00 73.42 C ATOM 334 NE1 TRP A 23 16.573 17.481 18.296 1.00 51.24 N ATOM 335 CE2 TRP A 23 16.592 17.359 19.680 1.00 3.32 C ATOM 336 CE3 TRP A 23 18.205 17.677 21.470 1.00 53.34 C ATOM 337 CZ2 TRP A 23 15.568 16.972 20.552 1.00 11.24 C ATOM 338 CZ3 TRP A 23 17.170 17.288 22.329 1.00 53.35 C ATOM 339 CH2 TRP A 23 15.889 16.943 21.915 1.00 75.21 C ATOM 0 H TRP A 23 20.931 16.643 17.458 1.00 63.05 H new ATOM 0 HA TRP A 23 21.939 17.935 19.833 1.00 33.33 H new ATOM 0 HB2 TRP A 23 20.225 19.354 19.587 1.00 4.21 H new ATOM 0 HB3 TRP A 23 20.386 18.795 17.934 1.00 4.21 H new ATOM 0 HD1 TRP A 23 18.114 18.074 16.874 1.00 22.31 H new ATOM 0 HE1 TRP A 23 15.777 17.299 17.685 1.00 51.24 H new ATOM 0 HE3 TRP A 23 19.190 17.939 21.826 1.00 53.34 H new ATOM 0 HZ2 TRP A 23 14.584 16.710 20.193 1.00 11.24 H new ATOM 0 HZ3 TRP A 23 17.382 17.254 23.387 1.00 53.35 H new ATOM 0 HH2 TRP A 23 15.144 16.654 22.641 1.00 75.21 H new ATOM 350 N VAL A 24 19.577 15.636 20.044 1.00 21.02 N ATOM 351 CA VAL A 24 18.930 14.704 20.952 1.00 1.22 C ATOM 352 C VAL A 24 19.994 13.846 21.639 1.00 64.21 C ATOM 353 O VAL A 24 20.014 13.737 22.864 1.00 51.21 O ATOM 354 CB VAL A 24 17.889 13.875 20.197 1.00 1.12 C ATOM 355 CG1 VAL A 24 18.339 12.419 20.065 1.00 61.22 C ATOM 356 CG2 VAL A 24 16.520 13.967 20.874 1.00 72.34 C ATOM 0 H VAL A 24 19.260 15.578 19.076 1.00 21.02 H new ATOM 0 HA VAL A 24 18.393 15.242 21.733 1.00 1.22 H new ATOM 0 HB VAL A 24 17.795 14.288 19.193 1.00 1.12 H new ATOM 0 HG11 VAL A 24 17.581 11.852 19.525 1.00 61.22 H new ATOM 0 HG12 VAL A 24 19.281 12.378 19.519 1.00 61.22 H new ATOM 0 HG13 VAL A 24 18.475 11.989 21.057 1.00 61.22 H new ATOM 0 HG21 VAL A 24 15.798 13.369 20.318 1.00 72.34 H new ATOM 0 HG22 VAL A 24 16.593 13.591 21.895 1.00 72.34 H new ATOM 0 HG23 VAL A 24 16.192 15.006 20.893 1.00 72.34 H new ATOM 366 N ILE A 25 20.854 13.258 20.820 1.00 72.04 N ATOM 367 CA ILE A 25 21.918 12.413 21.333 1.00 64.44 C ATOM 368 C ILE A 25 22.882 13.262 22.164 1.00 63.22 C ATOM 369 O ILE A 25 23.452 12.782 23.142 1.00 23.34 O ATOM 370 CB ILE A 25 22.596 11.653 20.191 1.00 64.41 C ATOM 371 CG1 ILE A 25 22.995 10.243 20.631 1.00 31.54 C ATOM 372 CG2 ILE A 25 23.788 12.439 19.640 1.00 55.11 C ATOM 373 CD1 ILE A 25 22.536 9.199 19.611 1.00 44.14 C ATOM 0 H ILE A 25 20.835 13.350 19.804 1.00 72.04 H new ATOM 0 HA ILE A 25 21.512 11.650 21.997 1.00 64.44 H new ATOM 0 HB ILE A 25 21.877 11.546 19.379 1.00 64.41 H new ATOM 0 HG12 ILE A 25 24.077 10.188 20.751 1.00 31.54 H new ATOM 0 HG13 ILE A 25 22.555 10.024 21.604 1.00 31.54 H new ATOM 0 HG21 ILE A 25 24.252 11.876 18.830 1.00 55.11 H new ATOM 0 HG22 ILE A 25 23.445 13.403 19.263 1.00 55.11 H new ATOM 0 HG23 ILE A 25 24.517 12.599 20.434 1.00 55.11 H new ATOM 0 HD11 ILE A 25 22.832 8.206 19.948 1.00 44.14 H new ATOM 0 HD12 ILE A 25 21.451 9.240 19.512 1.00 44.14 H new ATOM 0 HD13 ILE A 25 22.997 9.407 18.645 1.00 44.14 H new ATOM 385 N SER A 26 23.035 14.509 21.744 1.00 73.15 N ATOM 386 CA SER A 26 23.920 15.429 22.437 1.00 53.51 C ATOM 387 C SER A 26 23.356 15.755 23.822 1.00 71.54 C ATOM 388 O SER A 26 24.108 15.901 24.784 1.00 63.14 O ATOM 389 CB SER A 26 24.120 16.714 21.630 1.00 12.03 C ATOM 390 OG SER A 26 24.628 17.775 22.434 1.00 44.30 O ATOM 0 H SER A 26 22.561 14.904 20.932 1.00 73.15 H new ATOM 0 HA SER A 26 24.892 14.948 22.551 1.00 53.51 H new ATOM 0 HB2 SER A 26 24.808 16.522 20.807 1.00 12.03 H new ATOM 0 HB3 SER A 26 23.170 17.016 21.188 1.00 12.03 H new ATOM 0 HG SER A 26 24.743 18.577 21.883 1.00 44.30 H new ATOM 396 N ALA A 27 22.036 15.858 23.879 1.00 42.05 N ATOM 397 CA ALA A 27 21.363 16.163 25.129 1.00 13.14 C ATOM 398 C ALA A 27 21.460 14.956 26.064 1.00 64.41 C ATOM 399 O ALA A 27 21.521 15.112 27.282 1.00 12.44 O ATOM 400 CB ALA A 27 19.914 16.564 24.845 1.00 40.43 C ATOM 0 H ALA A 27 21.415 15.735 23.079 1.00 42.05 H new ATOM 0 HA ALA A 27 21.843 17.005 25.627 1.00 13.14 H new ATOM 0 HB1 ALA A 27 19.409 16.793 25.784 1.00 40.43 H new ATOM 0 HB2 ALA A 27 19.899 17.443 24.201 1.00 40.43 H new ATOM 0 HB3 ALA A 27 19.400 15.742 24.348 1.00 40.43 H new ATOM 406 N VAL A 28 21.473 13.778 25.457 1.00 33.33 N ATOM 407 CA VAL A 28 21.562 12.544 26.220 1.00 40.11 C ATOM 408 C VAL A 28 22.952 12.439 26.850 1.00 22.41 C ATOM 409 O VAL A 28 23.077 12.237 28.057 1.00 11.01 O ATOM 410 CB VAL A 28 21.219 11.351 25.326 1.00 35.54 C ATOM 411 CG1 VAL A 28 21.393 10.032 26.082 1.00 34.23 C ATOM 412 CG2 VAL A 28 19.802 11.477 24.763 1.00 15.14 C ATOM 0 H VAL A 28 21.423 13.652 24.446 1.00 33.33 H new ATOM 0 HA VAL A 28 20.836 12.543 27.033 1.00 40.11 H new ATOM 0 HB VAL A 28 21.914 11.351 24.486 1.00 35.54 H new ATOM 0 HG11 VAL A 28 21.143 9.200 25.424 1.00 34.23 H new ATOM 0 HG12 VAL A 28 22.427 9.935 26.412 1.00 34.23 H new ATOM 0 HG13 VAL A 28 20.733 10.020 26.949 1.00 34.23 H new ATOM 0 HG21 VAL A 28 19.584 10.616 24.131 1.00 15.14 H new ATOM 0 HG22 VAL A 28 19.086 11.515 25.584 1.00 15.14 H new ATOM 0 HG23 VAL A 28 19.725 12.390 24.172 1.00 15.14 H new ATOM 422 N ARG A 29 23.962 12.580 26.005 1.00 64.35 N ATOM 423 CA ARG A 29 25.339 12.503 26.464 1.00 71.25 C ATOM 424 C ARG A 29 25.692 13.739 27.292 1.00 11.45 C ATOM 425 O ARG A 29 26.570 13.685 28.152 1.00 44.03 O ATOM 426 CB ARG A 29 26.307 12.394 25.284 1.00 5.32 C ATOM 427 CG ARG A 29 26.180 13.605 24.357 1.00 23.12 C ATOM 428 CD ARG A 29 26.472 13.217 22.906 1.00 13.30 C ATOM 429 NE ARG A 29 27.322 12.006 22.867 1.00 52.55 N ATOM 430 CZ ARG A 29 28.672 12.029 22.878 1.00 34.32 C ATOM 431 NH1 ARG A 29 29.337 13.202 22.928 1.00 2.14 N ATOM 432 NH2 ARG A 29 29.331 10.886 22.840 1.00 72.33 N ATOM 0 H ARG A 29 23.855 12.747 25.005 1.00 64.35 H new ATOM 0 HA ARG A 29 25.434 11.609 27.081 1.00 71.25 H new ATOM 0 HB2 ARG A 29 27.330 12.320 25.654 1.00 5.32 H new ATOM 0 HB3 ARG A 29 26.103 11.481 24.725 1.00 5.32 H new ATOM 0 HG2 ARG A 29 25.175 14.020 24.431 1.00 23.12 H new ATOM 0 HG3 ARG A 29 26.872 14.385 24.675 1.00 23.12 H new ATOM 0 HD2 ARG A 29 25.538 13.033 22.375 1.00 13.30 H new ATOM 0 HD3 ARG A 29 26.973 14.039 22.395 1.00 13.30 H new ATOM 0 HE ARG A 29 26.859 11.098 22.829 1.00 52.55 H new ATOM 0 HH11 ARG A 29 28.820 14.081 22.958 1.00 2.14 H new ATOM 0 HH12 ARG A 29 30.357 13.210 22.936 1.00 2.14 H new ATOM 0 HH21 ARG A 29 28.820 10.004 22.803 1.00 72.33 H new ATOM 0 HH22 ARG A 29 30.351 10.885 22.848 1.00 72.33 H new ATOM 445 N GLY A 30 24.989 14.825 27.006 1.00 50.24 N ATOM 446 CA GLY A 30 25.217 16.073 27.714 1.00 41.21 C ATOM 447 C GLY A 30 24.673 16.000 29.142 1.00 2.52 C ATOM 448 O GLY A 30 25.265 16.559 30.065 1.00 71.03 O ATOM 0 H GLY A 30 24.261 14.866 26.293 1.00 50.24 H new ATOM 0 HA2 GLY A 30 26.285 16.292 27.738 1.00 41.21 H new ATOM 0 HA3 GLY A 30 24.736 16.892 27.179 1.00 41.21 H new ATOM 452 N PHE A 31 23.552 15.308 29.280 1.00 64.51 N ATOM 453 CA PHE A 31 22.922 15.155 30.580 1.00 21.52 C ATOM 454 C PHE A 31 23.627 14.078 31.408 1.00 4.42 C ATOM 455 O PHE A 31 23.621 14.132 32.637 1.00 0.10 O ATOM 456 CB PHE A 31 21.477 14.722 30.328 1.00 35.42 C ATOM 457 CG PHE A 31 20.963 13.667 31.310 1.00 32.33 C ATOM 458 CD1 PHE A 31 20.423 14.049 32.498 1.00 14.43 C ATOM 459 CD2 PHE A 31 21.046 12.346 30.995 1.00 2.31 C ATOM 460 CE1 PHE A 31 19.946 13.070 33.410 1.00 53.44 C ATOM 461 CE2 PHE A 31 20.569 11.367 31.906 1.00 4.44 C ATOM 462 CZ PHE A 31 20.029 11.750 33.094 1.00 2.04 C ATOM 0 H PHE A 31 23.064 14.847 28.513 1.00 64.51 H new ATOM 0 HA PHE A 31 22.976 16.093 31.132 1.00 21.52 H new ATOM 0 HB2 PHE A 31 20.831 15.599 30.382 1.00 35.42 H new ATOM 0 HB3 PHE A 31 21.398 14.329 29.314 1.00 35.42 H new ATOM 0 HD1 PHE A 31 20.357 15.097 32.748 1.00 14.43 H new ATOM 0 HD2 PHE A 31 21.475 12.042 30.052 1.00 2.31 H new ATOM 0 HE1 PHE A 31 19.518 13.374 34.354 1.00 53.44 H new ATOM 0 HE2 PHE A 31 20.635 10.318 31.656 1.00 4.44 H new ATOM 0 HZ PHE A 31 19.666 11.005 33.787 1.00 2.04 H new ATOM 472 N ILE A 32 24.219 13.126 30.702 1.00 52.33 N ATOM 473 CA ILE A 32 24.927 12.039 31.356 1.00 40.20 C ATOM 474 C ILE A 32 26.013 12.618 32.266 1.00 54.15 C ATOM 475 O ILE A 32 26.208 12.145 33.384 1.00 62.52 O ATOM 476 CB ILE A 32 25.458 11.045 30.321 1.00 55.54 C ATOM 477 CG1 ILE A 32 25.271 9.604 30.798 1.00 22.05 C ATOM 478 CG2 ILE A 32 26.915 11.348 29.967 1.00 50.22 C ATOM 479 CD1 ILE A 32 24.867 8.690 29.640 1.00 44.13 C ATOM 0 H ILE A 32 24.223 13.085 29.683 1.00 52.33 H new ATOM 0 HA ILE A 32 24.248 11.470 31.991 1.00 40.20 H new ATOM 0 HB ILE A 32 24.875 11.159 29.407 1.00 55.54 H new ATOM 0 HG12 ILE A 32 26.197 9.242 31.245 1.00 22.05 H new ATOM 0 HG13 ILE A 32 24.508 9.571 31.575 1.00 22.05 H new ATOM 0 HG21 ILE A 32 27.268 10.627 29.230 1.00 50.22 H new ATOM 0 HG22 ILE A 32 26.987 12.354 29.554 1.00 50.22 H new ATOM 0 HG23 ILE A 32 27.529 11.279 30.865 1.00 50.22 H new ATOM 0 HD11 ILE A 32 24.741 7.672 30.007 1.00 44.13 H new ATOM 0 HD12 ILE A 32 23.928 9.040 29.211 1.00 44.13 H new ATOM 0 HD13 ILE A 32 25.644 8.706 28.876 1.00 44.13 H new ATOM 491 N HIS A 33 26.690 13.634 31.752 1.00 43.12 N ATOM 492 CA HIS A 33 27.751 14.283 32.504 1.00 62.42 C ATOM 493 C HIS A 33 27.145 15.295 33.478 1.00 71.22 C ATOM 494 O HIS A 33 27.823 15.768 34.388 1.00 12.45 O ATOM 495 CB HIS A 33 28.780 14.910 31.561 1.00 60.20 C ATOM 496 CG HIS A 33 28.264 16.106 30.798 1.00 43.34 C ATOM 497 ND1 HIS A 33 28.187 17.372 31.351 1.00 14.33 N ATOM 498 CD2 HIS A 33 27.803 16.216 29.519 1.00 54.32 C ATOM 499 CE1 HIS A 33 27.698 18.199 30.438 1.00 32.25 C ATOM 500 NE2 HIS A 33 27.460 17.480 29.304 1.00 50.33 N ATOM 0 H HIS A 33 26.525 14.024 30.824 1.00 43.12 H new ATOM 0 HA HIS A 33 28.290 13.541 33.094 1.00 62.42 H new ATOM 0 HB2 HIS A 33 29.653 15.210 32.140 1.00 60.20 H new ATOM 0 HB3 HIS A 33 29.114 14.154 30.850 1.00 60.20 H new ATOM 0 HD1 HIS A 33 28.460 17.626 32.300 1.00 14.33 H new ATOM 0 HD2 HIS A 33 27.730 15.411 28.803 1.00 54.32 H new ATOM 0 HE1 HIS A 33 27.519 19.256 30.569 1.00 32.25 H new ATOM 508 N GLY A 34 25.875 15.597 33.253 1.00 73.43 N ATOM 509 CA GLY A 34 25.169 16.544 34.099 1.00 22.01 C ATOM 510 C GLY A 34 24.866 17.837 33.340 1.00 52.31 C ATOM 511 O GLY A 34 23.715 18.106 32.999 1.00 32.23 O ATOM 0 H GLY A 34 25.316 15.202 32.496 1.00 73.43 H new ATOM 0 HA2 GLY A 34 24.239 16.099 34.452 1.00 22.01 H new ATOM 0 HA3 GLY A 34 25.770 16.768 34.981 1.00 22.01 H new TER 515 GLY A 34