USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=9 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+ 168:sc= -0.256 (180deg=-0.593) USER MOD Single : A 3 HIS :FLIP no HD1:sc= -0.423 F(o=-1.5,f=-0.42) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 83:sc= -0.168! USER MOD Single : A 12 ASN :FLIP amide:sc= -0.906 F(o=-1.5!,f=-0.91) USER MOD Single : A 13 ASN : amide:sc= -5.65! C(o=-5.6!,f=-6.9!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -7.36! C(o=-7.4!,f=-8.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 4.565 7.505 -2.825 1.00 71.33 N ATOM 2 CA VAL A 1 4.935 7.039 -1.500 1.00 33.53 C ATOM 3 C VAL A 1 6.431 7.271 -1.281 1.00 60.21 C ATOM 4 O VAL A 1 7.151 7.625 -2.214 1.00 15.44 O ATOM 5 CB VAL A 1 4.525 5.574 -1.327 1.00 4.43 C ATOM 6 CG1 VAL A 1 3.109 5.464 -0.760 1.00 55.52 C ATOM 7 CG2 VAL A 1 4.649 4.811 -2.647 1.00 10.01 C ATOM 0 H1 VAL A 1 3.608 7.169 -3.056 1.00 71.33 H new ATOM 0 H2 VAL A 1 4.581 8.545 -2.844 1.00 71.33 H new ATOM 0 H3 VAL A 1 5.240 7.135 -3.524 1.00 71.33 H new ATOM 0 HA VAL A 1 4.403 7.604 -0.734 1.00 33.53 H new ATOM 0 HB VAL A 1 5.208 5.117 -0.611 1.00 4.43 H new ATOM 0 HG11 VAL A 1 2.843 4.413 -0.647 1.00 55.52 H new ATOM 0 HG12 VAL A 1 3.067 5.955 0.212 1.00 55.52 H new ATOM 0 HG13 VAL A 1 2.406 5.945 -1.440 1.00 55.52 H new ATOM 0 HG21 VAL A 1 4.352 3.773 -2.497 1.00 10.01 H new ATOM 0 HG22 VAL A 1 4.001 5.269 -3.394 1.00 10.01 H new ATOM 0 HG23 VAL A 1 5.682 4.846 -2.992 1.00 10.01 H new ATOM 17 N PHE A 2 6.855 7.061 -0.044 1.00 3.45 N ATOM 18 CA PHE A 2 8.253 7.244 0.309 1.00 30.44 C ATOM 19 C PHE A 2 8.570 6.583 1.652 1.00 21.34 C ATOM 20 O PHE A 2 9.139 7.215 2.541 1.00 54.52 O ATOM 21 CB PHE A 2 8.492 8.750 0.427 1.00 51.22 C ATOM 22 CG PHE A 2 8.391 9.502 -0.902 1.00 61.31 C ATOM 23 CD1 PHE A 2 9.472 9.577 -1.725 1.00 34.25 C ATOM 24 CD2 PHE A 2 7.221 10.095 -1.261 1.00 72.50 C ATOM 25 CE1 PHE A 2 9.378 10.274 -2.958 1.00 1.20 C ATOM 26 CE2 PHE A 2 7.127 10.792 -2.494 1.00 63.14 C ATOM 27 CZ PHE A 2 8.208 10.867 -3.317 1.00 32.02 C ATOM 0 H PHE A 2 6.255 6.766 0.727 1.00 3.45 H new ATOM 0 HA PHE A 2 8.890 6.789 -0.449 1.00 30.44 H new ATOM 0 HB2 PHE A 2 7.768 9.169 1.126 1.00 51.22 H new ATOM 0 HB3 PHE A 2 9.481 8.918 0.854 1.00 51.22 H new ATOM 0 HD1 PHE A 2 10.401 9.106 -1.440 1.00 34.25 H new ATOM 0 HD2 PHE A 2 6.363 10.036 -0.608 1.00 72.50 H new ATOM 0 HE1 PHE A 2 10.236 10.333 -3.611 1.00 1.20 H new ATOM 0 HE2 PHE A 2 6.198 11.263 -2.779 1.00 63.14 H new ATOM 0 HZ PHE A 2 8.137 11.397 -4.255 1.00 32.02 H new ATOM 37 N HIS A 3 8.189 5.318 1.758 1.00 15.31 N ATOM 38 CA HIS A 3 8.425 4.565 2.978 1.00 60.32 C ATOM 39 C HIS A 3 7.953 3.122 2.789 1.00 32.31 C ATOM 40 O HIS A 3 8.596 2.187 3.264 1.00 64.04 O ATOM 41 CB HIS A 3 7.768 5.252 4.177 1.00 62.43 C ATOM 42 CG HIS A 3 7.604 4.358 5.383 1.00 64.42 C ATOM 43 ND1 HIS A 3 6.850 3.236 5.565 1.00 40.03 N flip ATOM 44 CD2 HIS A 3 8.263 4.584 6.579 1.00 62.22 C flip ATOM 45 CE1 HIS A 3 7.039 2.800 6.804 1.00 23.45 C flip ATOM 46 NE2 HIS A 3 7.914 3.635 7.434 1.00 21.30 N flip ATOM 0 H HIS A 3 7.719 4.796 1.019 1.00 15.31 H new ATOM 0 HA HIS A 3 9.494 4.536 3.191 1.00 60.32 H new ATOM 0 HB2 HIS A 3 8.366 6.119 4.459 1.00 62.43 H new ATOM 0 HB3 HIS A 3 6.788 5.624 3.878 1.00 62.43 H new ATOM 0 HD2 HIS A 3 8.946 5.396 6.781 1.00 62.22 H new ATOM 0 HE1 HIS A 3 6.576 1.928 7.241 1.00 23.45 H new ATOM 0 HE2 HIS A 3 8.242 3.544 8.396 1.00 21.30 H new ATOM 54 N ALA A 4 6.832 2.986 2.095 1.00 24.42 N ATOM 55 CA ALA A 4 6.266 1.672 1.838 1.00 44.32 C ATOM 56 C ALA A 4 7.258 0.846 1.017 1.00 43.25 C ATOM 57 O ALA A 4 7.130 -0.374 0.926 1.00 43.21 O ATOM 58 CB ALA A 4 4.915 1.827 1.137 1.00 44.04 C ATOM 0 H ALA A 4 6.301 3.764 1.703 1.00 24.42 H new ATOM 0 HA ALA A 4 6.089 1.140 2.773 1.00 44.32 H new ATOM 0 HB1 ALA A 4 4.490 0.842 0.944 1.00 44.04 H new ATOM 0 HB2 ALA A 4 4.238 2.396 1.774 1.00 44.04 H new ATOM 0 HB3 ALA A 4 5.053 2.354 0.193 1.00 44.04 H new ATOM 64 N TYR A 5 8.225 1.544 0.439 1.00 40.21 N ATOM 65 CA TYR A 5 9.238 0.891 -0.372 1.00 23.51 C ATOM 66 C TYR A 5 10.365 1.862 -0.729 1.00 25.31 C ATOM 67 O TYR A 5 10.667 2.776 0.036 1.00 3.23 O ATOM 68 CB TYR A 5 8.532 0.453 -1.657 1.00 25.33 C ATOM 69 CG TYR A 5 8.377 1.568 -2.692 1.00 52.12 C ATOM 70 CD1 TYR A 5 7.902 2.805 -2.308 1.00 11.54 C ATOM 71 CD2 TYR A 5 8.711 1.337 -4.011 1.00 63.12 C ATOM 72 CE1 TYR A 5 7.755 3.855 -3.282 1.00 44.33 C ATOM 73 CE2 TYR A 5 8.565 2.387 -4.986 1.00 32.31 C ATOM 74 CZ TYR A 5 8.094 3.594 -4.573 1.00 50.13 C ATOM 75 OH TYR A 5 7.956 4.586 -5.494 1.00 34.42 O ATOM 0 H TYR A 5 8.328 2.556 0.517 1.00 40.21 H new ATOM 0 HA TYR A 5 9.681 0.054 0.168 1.00 23.51 H new ATOM 0 HB2 TYR A 5 9.091 -0.369 -2.104 1.00 25.33 H new ATOM 0 HB3 TYR A 5 7.545 0.067 -1.404 1.00 25.33 H new ATOM 0 HD1 TYR A 5 7.640 2.986 -1.276 1.00 11.54 H new ATOM 0 HD2 TYR A 5 9.082 0.368 -4.312 1.00 63.12 H new ATOM 0 HE1 TYR A 5 7.384 4.828 -2.994 1.00 44.33 H new ATOM 0 HE2 TYR A 5 8.824 2.220 -6.021 1.00 32.31 H new ATOM 0 HH TYR A 5 8.237 4.257 -6.373 1.00 34.42 H new ATOM 85 N SER A 6 10.957 1.630 -1.891 1.00 60.15 N ATOM 86 CA SER A 6 12.044 2.473 -2.359 1.00 62.22 C ATOM 87 C SER A 6 12.962 2.840 -1.191 1.00 73.31 C ATOM 88 O SER A 6 12.742 3.845 -0.517 1.00 24.23 O ATOM 89 CB SER A 6 11.509 3.739 -3.032 1.00 65.50 C ATOM 90 OG SER A 6 10.789 3.445 -4.226 1.00 31.21 O ATOM 0 H SER A 6 10.704 0.870 -2.523 1.00 60.15 H new ATOM 0 HA SER A 6 12.615 1.914 -3.100 1.00 62.22 H new ATOM 0 HB2 SER A 6 10.858 4.271 -2.338 1.00 65.50 H new ATOM 0 HB3 SER A 6 12.340 4.405 -3.264 1.00 65.50 H new ATOM 0 HG SER A 6 9.871 3.189 -4.000 1.00 31.21 H new ATOM 96 N ALA A 7 13.970 2.005 -0.988 1.00 21.25 N ATOM 97 CA ALA A 7 14.922 2.229 0.087 1.00 32.34 C ATOM 98 C ALA A 7 15.591 3.591 -0.105 1.00 63.25 C ATOM 99 O ALA A 7 15.904 4.276 0.867 1.00 50.10 O ATOM 100 CB ALA A 7 15.933 1.081 0.121 1.00 3.31 C ATOM 0 H ALA A 7 14.148 1.172 -1.549 1.00 21.25 H new ATOM 0 HA ALA A 7 14.415 2.245 1.052 1.00 32.34 H new ATOM 0 HB1 ALA A 7 16.647 1.249 0.927 1.00 3.31 H new ATOM 0 HB2 ALA A 7 15.409 0.140 0.290 1.00 3.31 H new ATOM 0 HB3 ALA A 7 16.464 1.035 -0.830 1.00 3.31 H new ATOM 106 N ARG A 8 15.792 3.943 -1.367 1.00 73.50 N ATOM 107 CA ARG A 8 16.419 5.210 -1.700 1.00 15.51 C ATOM 108 C ARG A 8 15.550 6.374 -1.219 1.00 11.52 C ATOM 109 O ARG A 8 16.008 7.515 -1.165 1.00 60.31 O ATOM 110 CB ARG A 8 16.638 5.337 -3.209 1.00 24.23 C ATOM 111 CG ARG A 8 18.055 4.905 -3.594 1.00 53.14 C ATOM 112 CD ARG A 8 18.129 3.391 -3.800 1.00 64.22 C ATOM 113 NE ARG A 8 18.040 2.698 -2.496 1.00 23.25 N ATOM 114 CZ ARG A 8 18.556 1.474 -2.252 1.00 11.24 C ATOM 115 NH1 ARG A 8 19.203 0.797 -3.224 1.00 10.21 N ATOM 116 NH2 ARG A 8 18.418 0.950 -1.048 1.00 73.32 N ATOM 0 H ARG A 8 15.531 3.372 -2.171 1.00 73.50 H new ATOM 0 HA ARG A 8 17.387 5.242 -1.200 1.00 15.51 H new ATOM 0 HB2 ARG A 8 15.910 4.723 -3.739 1.00 24.23 H new ATOM 0 HB3 ARG A 8 16.471 6.369 -3.519 1.00 24.23 H new ATOM 0 HG2 ARG A 8 18.359 5.415 -4.508 1.00 53.14 H new ATOM 0 HG3 ARG A 8 18.755 5.204 -2.814 1.00 53.14 H new ATOM 0 HD2 ARG A 8 17.318 3.064 -4.451 1.00 64.22 H new ATOM 0 HD3 ARG A 8 19.063 3.129 -4.298 1.00 64.22 H new ATOM 0 HE ARG A 8 17.559 3.175 -1.733 1.00 23.25 H new ATOM 0 HH11 ARG A 8 19.305 1.209 -4.151 1.00 10.21 H new ATOM 0 HH12 ARG A 8 19.590 -0.127 -3.031 1.00 10.21 H new ATOM 0 HH21 ARG A 8 17.928 1.469 -0.319 1.00 73.32 H new ATOM 0 HH22 ARG A 8 18.802 0.027 -0.847 1.00 73.32 H new ATOM 129 N GLY A 9 14.311 6.047 -0.881 1.00 63.32 N ATOM 130 CA GLY A 9 13.374 7.051 -0.406 1.00 65.24 C ATOM 131 C GLY A 9 13.220 6.981 1.114 1.00 4.53 C ATOM 132 O GLY A 9 13.071 8.009 1.774 1.00 33.31 O ATOM 0 H GLY A 9 13.934 5.100 -0.927 1.00 63.32 H new ATOM 0 HA2 GLY A 9 13.721 8.043 -0.695 1.00 65.24 H new ATOM 0 HA3 GLY A 9 12.404 6.902 -0.881 1.00 65.24 H new ATOM 136 N VAL A 10 13.263 5.760 1.626 1.00 15.23 N ATOM 137 CA VAL A 10 13.129 5.543 3.057 1.00 45.41 C ATOM 138 C VAL A 10 14.370 6.087 3.768 1.00 0.43 C ATOM 139 O VAL A 10 14.256 6.835 4.738 1.00 11.21 O ATOM 140 CB VAL A 10 12.880 4.061 3.341 1.00 74.25 C ATOM 141 CG1 VAL A 10 14.197 3.316 3.564 1.00 21.20 C ATOM 142 CG2 VAL A 10 11.939 3.882 4.534 1.00 60.21 C ATOM 0 H VAL A 10 13.389 4.910 1.076 1.00 15.23 H new ATOM 0 HA VAL A 10 12.266 6.084 3.446 1.00 45.41 H new ATOM 0 HB VAL A 10 12.396 3.629 2.465 1.00 74.25 H new ATOM 0 HG11 VAL A 10 13.991 2.264 3.764 1.00 21.20 H new ATOM 0 HG12 VAL A 10 14.818 3.401 2.673 1.00 21.20 H new ATOM 0 HG13 VAL A 10 14.722 3.751 4.415 1.00 21.20 H new ATOM 0 HG21 VAL A 10 11.779 2.819 4.715 1.00 60.21 H new ATOM 0 HG22 VAL A 10 12.383 4.337 5.419 1.00 60.21 H new ATOM 0 HG23 VAL A 10 10.984 4.362 4.319 1.00 60.21 H new ATOM 152 N ARG A 11 15.527 5.691 3.259 1.00 72.44 N ATOM 153 CA ARG A 11 16.787 6.129 3.833 1.00 24.11 C ATOM 154 C ARG A 11 16.886 7.655 3.794 1.00 2.34 C ATOM 155 O ARG A 11 17.358 8.275 4.747 1.00 71.34 O ATOM 156 CB ARG A 11 17.975 5.529 3.078 1.00 21.41 C ATOM 157 CG ARG A 11 18.019 6.034 1.635 1.00 43.23 C ATOM 158 CD ARG A 11 18.809 5.075 0.742 1.00 45.21 C ATOM 159 NE ARG A 11 20.004 4.581 1.463 1.00 73.34 N ATOM 160 CZ ARG A 11 20.771 3.553 1.041 1.00 73.12 C ATOM 161 NH1 ARG A 11 20.474 2.901 -0.104 1.00 13.15 N ATOM 162 NH2 ARG A 11 21.815 3.195 1.764 1.00 22.21 N ATOM 0 H ARG A 11 15.618 5.071 2.454 1.00 72.44 H new ATOM 0 HA ARG A 11 16.817 5.785 4.867 1.00 24.11 H new ATOM 0 HB2 ARG A 11 18.903 5.790 3.587 1.00 21.41 H new ATOM 0 HB3 ARG A 11 17.903 4.441 3.084 1.00 21.41 H new ATOM 0 HG2 ARG A 11 17.004 6.140 1.252 1.00 43.23 H new ATOM 0 HG3 ARG A 11 18.476 7.023 1.606 1.00 43.23 H new ATOM 0 HD2 ARG A 11 18.179 4.236 0.448 1.00 45.21 H new ATOM 0 HD3 ARG A 11 19.111 5.583 -0.174 1.00 45.21 H new ATOM 0 HE ARG A 11 20.264 5.046 2.333 1.00 73.34 H new ATOM 0 HH11 ARG A 11 19.665 3.184 -0.657 1.00 13.15 H new ATOM 0 HH12 ARG A 11 21.059 2.125 -0.416 1.00 13.15 H new ATOM 0 HH21 ARG A 11 22.032 3.693 2.627 1.00 22.21 H new ATOM 0 HH22 ARG A 11 22.405 2.421 1.460 1.00 22.21 H new ATOM 175 N ASN A 12 16.433 8.218 2.684 1.00 64.35 N ATOM 176 CA ASN A 12 16.465 9.660 2.508 1.00 32.23 C ATOM 177 C ASN A 12 15.646 10.322 3.618 1.00 1.03 C ATOM 178 O ASN A 12 15.843 11.497 3.923 1.00 4.31 O ATOM 179 CB ASN A 12 15.855 10.065 1.165 1.00 34.20 C ATOM 180 CG ASN A 12 16.945 10.321 0.122 1.00 33.54 C ATOM 181 OD1 ASN A 12 17.591 9.225 -0.264 1.00 30.10 O flip ATOM 182 ND2 ASN A 12 17.183 11.439 -0.303 1.00 63.52 N flip ATOM 0 H ASN A 12 16.041 7.701 1.897 1.00 64.35 H new ATOM 0 HA ASN A 12 17.506 9.981 2.542 1.00 32.23 H new ATOM 0 HB2 ASN A 12 15.187 9.279 0.813 1.00 34.20 H new ATOM 0 HB3 ASN A 12 15.250 10.963 1.292 1.00 34.20 H new ATOM 0 HD21 ASN A 12 16.648 12.238 0.037 1.00 63.52 H new ATOM 0 HD22 ASN A 12 17.917 11.575 -0.998 1.00 63.52 H new ATOM 189 N ASN A 13 14.745 9.539 4.192 1.00 14.03 N ATOM 190 CA ASN A 13 13.895 10.035 5.262 1.00 63.20 C ATOM 191 C ASN A 13 14.579 9.784 6.608 1.00 52.53 C ATOM 192 O ASN A 13 14.212 10.386 7.616 1.00 74.11 O ATOM 193 CB ASN A 13 12.547 9.312 5.275 1.00 61.42 C ATOM 194 CG ASN A 13 12.003 9.142 3.855 1.00 35.41 C ATOM 195 OD1 ASN A 13 11.414 8.132 3.505 1.00 71.10 O ATOM 196 ND2 ASN A 13 12.231 10.183 3.060 1.00 70.21 N ATOM 0 H ASN A 13 14.585 8.565 3.937 1.00 14.03 H new ATOM 0 HA ASN A 13 13.731 11.100 5.097 1.00 63.20 H new ATOM 0 HB2 ASN A 13 12.659 8.335 5.745 1.00 61.42 H new ATOM 0 HB3 ASN A 13 11.834 9.875 5.877 1.00 61.42 H new ATOM 0 HD21 ASN A 13 11.906 10.167 2.093 1.00 70.21 H new ATOM 0 HD22 ASN A 13 12.730 10.998 3.417 1.00 70.21 H new ATOM 203 N TYR A 14 15.561 8.896 6.580 1.00 21.21 N ATOM 204 CA TYR A 14 16.299 8.559 7.785 1.00 24.43 C ATOM 205 C TYR A 14 17.377 9.604 8.079 1.00 12.50 C ATOM 206 O TYR A 14 17.538 10.030 9.222 1.00 44.34 O ATOM 207 CB TYR A 14 16.974 7.214 7.504 1.00 14.25 C ATOM 208 CG TYR A 14 18.502 7.270 7.517 1.00 5.20 C ATOM 209 CD1 TYR A 14 19.171 7.626 8.671 1.00 35.10 C ATOM 210 CD2 TYR A 14 19.214 6.965 6.374 1.00 14.02 C ATOM 211 CE1 TYR A 14 20.610 7.679 8.683 1.00 75.42 C ATOM 212 CE2 TYR A 14 20.653 7.018 6.386 1.00 74.21 C ATOM 213 CZ TYR A 14 21.280 7.372 7.540 1.00 55.03 C ATOM 214 OH TYR A 14 22.639 7.422 7.551 1.00 74.22 O ATOM 0 H TYR A 14 15.863 8.399 5.742 1.00 21.21 H new ATOM 0 HA TYR A 14 15.631 8.521 8.645 1.00 24.43 H new ATOM 0 HB2 TYR A 14 16.641 6.490 8.247 1.00 14.25 H new ATOM 0 HB3 TYR A 14 16.642 6.849 6.532 1.00 14.25 H new ATOM 0 HD1 TYR A 14 18.615 7.865 9.565 1.00 35.10 H new ATOM 0 HD2 TYR A 14 18.692 6.687 5.471 1.00 14.02 H new ATOM 0 HE1 TYR A 14 21.145 7.956 9.579 1.00 75.42 H new ATOM 0 HE2 TYR A 14 21.222 6.782 5.499 1.00 74.21 H new ATOM 0 HH TYR A 14 22.983 7.177 6.666 1.00 74.22 H new ATOM 224 N LYS A 15 18.086 9.988 7.028 1.00 50.32 N ATOM 225 CA LYS A 15 19.143 10.976 7.159 1.00 44.24 C ATOM 226 C LYS A 15 18.565 12.259 7.759 1.00 3.23 C ATOM 227 O LYS A 15 19.305 13.093 8.279 1.00 14.35 O ATOM 228 CB LYS A 15 19.848 11.188 5.817 1.00 54.31 C ATOM 229 CG LYS A 15 18.834 11.284 4.675 1.00 71.02 C ATOM 230 CD LYS A 15 19.185 12.431 3.725 1.00 71.11 C ATOM 231 CE LYS A 15 18.403 13.697 4.081 1.00 21.24 C ATOM 232 NZ LYS A 15 19.232 14.901 3.848 1.00 73.42 N ATOM 0 H LYS A 15 17.949 9.633 6.082 1.00 50.32 H new ATOM 0 HA LYS A 15 19.912 10.621 7.845 1.00 44.24 H new ATOM 0 HB2 LYS A 15 20.445 12.099 5.856 1.00 54.31 H new ATOM 0 HB3 LYS A 15 20.536 10.364 5.629 1.00 54.31 H new ATOM 0 HG2 LYS A 15 18.812 10.344 4.123 1.00 71.02 H new ATOM 0 HG3 LYS A 15 17.835 11.438 5.083 1.00 71.02 H new ATOM 0 HD2 LYS A 15 20.255 12.634 3.774 1.00 71.11 H new ATOM 0 HD3 LYS A 15 18.963 12.139 2.699 1.00 71.11 H new ATOM 0 HE2 LYS A 15 17.495 13.752 3.480 1.00 21.24 H new ATOM 0 HE3 LYS A 15 18.093 13.658 5.125 1.00 21.24 H new ATOM 0 HZ1 LYS A 15 18.686 15.751 4.095 1.00 73.42 H new ATOM 0 HZ2 LYS A 15 20.086 14.854 4.440 1.00 73.42 H new ATOM 0 HZ3 LYS A 15 19.507 14.945 2.846 1.00 73.42 H new ATOM 245 N SER A 16 17.249 12.377 7.667 1.00 32.34 N ATOM 246 CA SER A 16 16.563 13.544 8.195 1.00 20.13 C ATOM 247 C SER A 16 16.532 13.486 9.724 1.00 62.21 C ATOM 248 O SER A 16 16.906 14.448 10.393 1.00 54.11 O ATOM 249 CB SER A 16 15.141 13.646 7.639 1.00 24.42 C ATOM 250 OG SER A 16 14.681 14.993 7.595 1.00 53.51 O ATOM 0 H SER A 16 16.639 11.683 7.234 1.00 32.34 H new ATOM 0 HA SER A 16 17.111 14.433 7.882 1.00 20.13 H new ATOM 0 HB2 SER A 16 15.112 13.220 6.636 1.00 24.42 H new ATOM 0 HB3 SER A 16 14.467 13.053 8.257 1.00 24.42 H new ATOM 0 HG SER A 16 13.771 15.016 7.233 1.00 53.51 H new ATOM 256 N ALA A 17 16.083 12.347 10.232 1.00 5.50 N ATOM 257 CA ALA A 17 15.999 12.151 11.669 1.00 10.23 C ATOM 258 C ALA A 17 17.406 12.193 12.269 1.00 51.11 C ATOM 259 O ALA A 17 17.564 12.293 13.485 1.00 73.52 O ATOM 260 CB ALA A 17 15.279 10.834 11.963 1.00 32.33 C ATOM 0 H ALA A 17 15.774 11.551 9.674 1.00 5.50 H new ATOM 0 HA ALA A 17 15.420 12.950 12.132 1.00 10.23 H new ATOM 0 HB1 ALA A 17 15.216 10.687 13.041 1.00 32.33 H new ATOM 0 HB2 ALA A 17 14.274 10.867 11.542 1.00 32.33 H new ATOM 0 HB3 ALA A 17 15.833 10.009 11.516 1.00 32.33 H new ATOM 266 N VAL A 18 18.393 12.115 11.388 1.00 15.01 N ATOM 267 CA VAL A 18 19.781 12.143 11.815 1.00 21.33 C ATOM 268 C VAL A 18 20.180 13.583 12.145 1.00 62.53 C ATOM 269 O VAL A 18 21.032 13.814 13.002 1.00 71.25 O ATOM 270 CB VAL A 18 20.671 11.506 10.746 1.00 75.34 C ATOM 271 CG1 VAL A 18 22.106 12.027 10.844 1.00 34.33 C ATOM 272 CG2 VAL A 18 20.634 9.979 10.840 1.00 14.00 C ATOM 0 H VAL A 18 18.258 12.032 10.380 1.00 15.01 H new ATOM 0 HA VAL A 18 19.913 11.553 12.722 1.00 21.33 H new ATOM 0 HB VAL A 18 20.278 11.791 9.770 1.00 75.34 H new ATOM 0 HG11 VAL A 18 22.717 11.558 10.073 1.00 34.33 H new ATOM 0 HG12 VAL A 18 22.111 13.108 10.703 1.00 34.33 H new ATOM 0 HG13 VAL A 18 22.514 11.787 11.826 1.00 34.33 H new ATOM 0 HG21 VAL A 18 21.275 9.551 10.069 1.00 14.00 H new ATOM 0 HG22 VAL A 18 20.989 9.666 11.822 1.00 14.00 H new ATOM 0 HG23 VAL A 18 19.611 9.630 10.696 1.00 14.00 H new ATOM 282 N GLY A 19 19.546 14.513 11.447 1.00 52.02 N ATOM 283 CA GLY A 19 19.824 15.924 11.654 1.00 10.04 C ATOM 284 C GLY A 19 19.630 16.311 13.122 1.00 23.00 C ATOM 285 O GLY A 19 20.554 16.810 13.763 1.00 14.41 O ATOM 0 H GLY A 19 18.840 14.317 10.737 1.00 52.02 H new ATOM 0 HA2 GLY A 19 20.846 16.146 11.348 1.00 10.04 H new ATOM 0 HA3 GLY A 19 19.166 16.524 11.026 1.00 10.04 H new ATOM 289 N PRO A 20 18.392 16.059 13.624 1.00 12.12 N ATOM 290 CA PRO A 20 18.065 16.376 15.004 1.00 21.51 C ATOM 291 C PRO A 20 18.697 15.365 15.963 1.00 24.30 C ATOM 292 O PRO A 20 18.936 15.675 17.129 1.00 35.22 O ATOM 293 CB PRO A 20 16.546 16.376 15.059 1.00 42.33 C ATOM 294 CG PRO A 20 16.085 15.608 13.831 1.00 54.54 C ATOM 295 CD PRO A 20 17.274 15.469 12.894 1.00 33.53 C ATOM 0 HA PRO A 20 18.462 17.341 15.319 1.00 21.51 H new ATOM 0 HB2 PRO A 20 16.188 15.902 15.973 1.00 42.33 H new ATOM 0 HB3 PRO A 20 16.155 17.393 15.053 1.00 42.33 H new ATOM 0 HG2 PRO A 20 15.706 14.626 14.115 1.00 54.54 H new ATOM 0 HG3 PRO A 20 15.269 16.134 13.336 1.00 54.54 H new ATOM 0 HD2 PRO A 20 17.467 14.424 12.651 1.00 33.53 H new ATOM 0 HD3 PRO A 20 17.098 15.988 11.952 1.00 33.53 H new ATOM 303 N ALA A 21 18.951 14.176 15.436 1.00 64.02 N ATOM 304 CA ALA A 21 19.552 13.118 16.230 1.00 35.32 C ATOM 305 C ALA A 21 20.844 13.633 16.865 1.00 4.44 C ATOM 306 O ALA A 21 21.276 13.128 17.901 1.00 41.34 O ATOM 307 CB ALA A 21 19.784 11.888 15.350 1.00 24.02 C ATOM 0 H ALA A 21 18.751 13.922 14.468 1.00 64.02 H new ATOM 0 HA ALA A 21 18.885 12.819 17.038 1.00 35.32 H new ATOM 0 HB1 ALA A 21 20.235 11.094 15.946 1.00 24.02 H new ATOM 0 HB2 ALA A 21 18.831 11.543 14.948 1.00 24.02 H new ATOM 0 HB3 ALA A 21 20.451 12.149 14.529 1.00 24.02 H new ATOM 313 N ASP A 22 21.426 14.633 16.219 1.00 61.33 N ATOM 314 CA ASP A 22 22.661 15.222 16.707 1.00 11.44 C ATOM 315 C ASP A 22 22.367 16.042 17.966 1.00 72.24 C ATOM 316 O ASP A 22 23.204 16.132 18.862 1.00 22.41 O ATOM 317 CB ASP A 22 23.274 16.160 15.665 1.00 32.13 C ATOM 318 CG ASP A 22 24.799 16.099 15.558 1.00 12.32 C ATOM 319 OD1 ASP A 22 25.469 15.430 16.359 1.00 41.34 O ATOM 320 OD2 ASP A 22 25.305 16.786 14.590 1.00 21.24 O ATOM 0 H ASP A 22 21.065 15.050 15.361 1.00 61.33 H new ATOM 0 HA ASP A 22 23.360 14.413 16.919 1.00 11.44 H new ATOM 0 HB2 ASP A 22 22.847 15.925 14.690 1.00 32.13 H new ATOM 0 HB3 ASP A 22 22.982 17.183 15.903 1.00 32.13 H new ATOM 326 N TRP A 23 21.174 16.619 17.992 1.00 64.30 N ATOM 327 CA TRP A 23 20.759 17.428 19.125 1.00 23.44 C ATOM 328 C TRP A 23 20.478 16.488 20.299 1.00 33.33 C ATOM 329 O TRP A 23 21.001 16.683 21.395 1.00 25.00 O ATOM 330 CB TRP A 23 19.561 18.306 18.762 1.00 14.12 C ATOM 331 CG TRP A 23 18.205 17.643 19.011 1.00 34.34 C ATOM 332 CD1 TRP A 23 17.277 17.296 18.108 1.00 23.13 C ATOM 333 CD2 TRP A 23 17.658 17.258 20.290 1.00 31.34 C ATOM 334 NE1 TRP A 23 16.177 16.718 18.709 1.00 4.00 N ATOM 335 CE2 TRP A 23 16.416 16.694 20.078 1.00 23.01 C ATOM 336 CE3 TRP A 23 18.195 17.382 21.584 1.00 72.41 C ATOM 337 CZ2 TRP A 23 15.607 16.210 21.113 1.00 62.31 C ATOM 338 CZ3 TRP A 23 17.374 16.893 22.607 1.00 33.12 C ATOM 339 CH2 TRP A 23 16.122 16.323 22.410 1.00 35.21 C ATOM 0 H TRP A 23 20.482 16.542 17.247 1.00 64.30 H new ATOM 0 HA TRP A 23 21.549 18.120 19.415 1.00 23.44 H new ATOM 0 HB2 TRP A 23 19.613 19.230 19.338 1.00 14.12 H new ATOM 0 HB3 TRP A 23 19.631 18.582 17.710 1.00 14.12 H new ATOM 0 HD1 TRP A 23 17.377 17.449 17.044 1.00 23.13 H new ATOM 0 HE1 TRP A 23 15.342 16.372 18.236 1.00 4.00 H new ATOM 0 HE3 TRP A 23 19.164 17.820 21.773 1.00 72.41 H new ATOM 0 HZ2 TRP A 23 14.638 15.773 20.921 1.00 62.31 H new ATOM 0 HZ3 TRP A 23 17.739 16.964 23.621 1.00 33.12 H new ATOM 0 HH2 TRP A 23 15.549 15.969 23.254 1.00 35.21 H new ATOM 350 N VAL A 24 19.651 15.488 20.030 1.00 22.22 N ATOM 351 CA VAL A 24 19.294 14.517 21.051 1.00 73.05 C ATOM 352 C VAL A 24 20.567 13.874 21.604 1.00 35.45 C ATOM 353 O VAL A 24 20.781 13.857 22.816 1.00 63.55 O ATOM 354 CB VAL A 24 18.308 13.496 20.479 1.00 52.00 C ATOM 355 CG1 VAL A 24 18.957 12.116 20.356 1.00 1.22 C ATOM 356 CG2 VAL A 24 17.035 13.430 21.325 1.00 32.12 C ATOM 0 H VAL A 24 19.218 15.329 19.120 1.00 22.22 H new ATOM 0 HA VAL A 24 18.789 15.006 21.884 1.00 73.05 H new ATOM 0 HB VAL A 24 18.028 13.825 19.478 1.00 52.00 H new ATOM 0 HG11 VAL A 24 18.235 11.409 19.947 1.00 1.22 H new ATOM 0 HG12 VAL A 24 19.820 12.178 19.693 1.00 1.22 H new ATOM 0 HG13 VAL A 24 19.279 11.776 21.340 1.00 1.22 H new ATOM 0 HG21 VAL A 24 16.351 12.697 20.897 1.00 32.12 H new ATOM 0 HG22 VAL A 24 17.290 13.137 22.343 1.00 32.12 H new ATOM 0 HG23 VAL A 24 16.556 14.409 21.338 1.00 32.12 H new ATOM 366 N ILE A 25 21.377 13.360 20.691 1.00 5.12 N ATOM 367 CA ILE A 25 22.623 12.717 21.073 1.00 3.32 C ATOM 368 C ILE A 25 23.510 13.727 21.804 1.00 43.41 C ATOM 369 O ILE A 25 24.243 13.365 22.723 1.00 33.12 O ATOM 370 CB ILE A 25 23.293 12.080 19.854 1.00 31.43 C ATOM 371 CG1 ILE A 25 24.001 10.778 20.236 1.00 43.20 C ATOM 372 CG2 ILE A 25 24.239 13.068 19.169 1.00 22.40 C ATOM 373 CD1 ILE A 25 23.044 9.588 20.151 1.00 61.42 C ATOM 0 H ILE A 25 21.195 13.376 19.687 1.00 5.12 H new ATOM 0 HA ILE A 25 22.432 11.899 21.767 1.00 3.32 H new ATOM 0 HB ILE A 25 22.517 11.825 19.132 1.00 31.43 H new ATOM 0 HG12 ILE A 25 24.851 10.614 19.573 1.00 43.20 H new ATOM 0 HG13 ILE A 25 24.397 10.859 21.248 1.00 43.20 H new ATOM 0 HG21 ILE A 25 24.702 12.590 18.306 1.00 22.40 H new ATOM 0 HG22 ILE A 25 23.677 13.942 18.841 1.00 22.40 H new ATOM 0 HG23 ILE A 25 25.013 13.377 19.871 1.00 22.40 H new ATOM 0 HD11 ILE A 25 23.572 8.676 20.427 1.00 61.42 H new ATOM 0 HD12 ILE A 25 22.208 9.744 20.833 1.00 61.42 H new ATOM 0 HD13 ILE A 25 22.668 9.495 19.132 1.00 61.42 H new ATOM 385 N SER A 26 23.415 14.975 21.368 1.00 60.25 N ATOM 386 CA SER A 26 24.200 16.040 21.969 1.00 74.14 C ATOM 387 C SER A 26 23.753 16.267 23.414 1.00 21.23 C ATOM 388 O SER A 26 24.584 16.418 24.308 1.00 4.02 O ATOM 389 CB SER A 26 24.076 17.336 21.165 1.00 34.02 C ATOM 390 OG SER A 26 24.493 18.472 21.917 1.00 15.33 O ATOM 0 H SER A 26 22.806 15.272 20.606 1.00 60.25 H new ATOM 0 HA SER A 26 25.248 15.739 21.962 1.00 74.14 H new ATOM 0 HB2 SER A 26 24.678 17.260 20.259 1.00 34.02 H new ATOM 0 HB3 SER A 26 23.041 17.470 20.850 1.00 34.02 H new ATOM 0 HG SER A 26 24.400 19.279 21.369 1.00 15.33 H new ATOM 396 N ALA A 27 22.441 16.283 23.599 1.00 2.40 N ATOM 397 CA ALA A 27 21.874 16.489 24.921 1.00 41.31 C ATOM 398 C ALA A 27 22.128 15.248 25.779 1.00 2.51 C ATOM 399 O ALA A 27 22.259 15.348 26.998 1.00 12.51 O ATOM 400 CB ALA A 27 20.385 16.814 24.793 1.00 55.45 C ATOM 0 H ALA A 27 21.754 16.157 22.855 1.00 2.40 H new ATOM 0 HA ALA A 27 22.351 17.335 25.415 1.00 41.31 H new ATOM 0 HB1 ALA A 27 19.960 16.968 25.785 1.00 55.45 H new ATOM 0 HB2 ALA A 27 20.260 17.720 24.199 1.00 55.45 H new ATOM 0 HB3 ALA A 27 19.873 15.986 24.304 1.00 55.45 H new ATOM 406 N VAL A 28 22.191 14.107 25.109 1.00 51.32 N ATOM 407 CA VAL A 28 22.427 12.848 25.795 1.00 41.42 C ATOM 408 C VAL A 28 23.802 12.888 26.465 1.00 12.13 C ATOM 409 O VAL A 28 23.924 12.603 27.656 1.00 43.05 O ATOM 410 CB VAL A 28 22.273 11.682 24.816 1.00 15.34 C ATOM 411 CG1 VAL A 28 22.625 10.353 25.487 1.00 12.25 C ATOM 412 CG2 VAL A 28 20.860 11.643 24.229 1.00 23.22 C ATOM 0 H VAL A 28 22.083 14.028 24.098 1.00 51.32 H new ATOM 0 HA VAL A 28 21.686 12.696 26.580 1.00 41.42 H new ATOM 0 HB VAL A 28 22.973 11.838 23.995 1.00 15.34 H new ATOM 0 HG11 VAL A 28 22.507 9.541 24.770 1.00 12.25 H new ATOM 0 HG12 VAL A 28 23.658 10.383 25.835 1.00 12.25 H new ATOM 0 HG13 VAL A 28 21.961 10.187 26.335 1.00 12.25 H new ATOM 0 HG21 VAL A 28 20.777 10.805 23.536 1.00 23.22 H new ATOM 0 HG22 VAL A 28 20.135 11.522 25.034 1.00 23.22 H new ATOM 0 HG23 VAL A 28 20.661 12.574 23.698 1.00 23.22 H new ATOM 422 N ARG A 29 24.802 13.244 25.672 1.00 34.21 N ATOM 423 CA ARG A 29 26.163 13.324 26.174 1.00 52.51 C ATOM 424 C ARG A 29 26.310 14.518 27.120 1.00 31.20 C ATOM 425 O ARG A 29 27.161 14.509 28.008 1.00 41.31 O ATOM 426 CB ARG A 29 27.165 13.465 25.027 1.00 43.33 C ATOM 427 CG ARG A 29 27.403 14.937 24.684 1.00 53.43 C ATOM 428 CD ARG A 29 27.844 15.097 23.227 1.00 32.23 C ATOM 429 NE ARG A 29 28.365 13.811 22.713 1.00 63.22 N ATOM 430 CZ ARG A 29 29.660 13.436 22.784 1.00 4.41 C ATOM 431 NH1 ARG A 29 30.578 14.249 23.350 1.00 22.42 N ATOM 432 NH2 ARG A 29 30.016 12.264 22.292 1.00 52.41 N ATOM 0 H ARG A 29 24.697 13.480 24.685 1.00 34.21 H new ATOM 0 HA ARG A 29 26.373 12.400 26.713 1.00 52.51 H new ATOM 0 HB2 ARG A 29 28.109 12.995 25.304 1.00 43.33 H new ATOM 0 HB3 ARG A 29 26.793 12.939 24.148 1.00 43.33 H new ATOM 0 HG2 ARG A 29 26.489 15.506 24.856 1.00 53.43 H new ATOM 0 HG3 ARG A 29 28.165 15.350 25.346 1.00 53.43 H new ATOM 0 HD2 ARG A 29 27.003 15.428 22.618 1.00 32.23 H new ATOM 0 HD3 ARG A 29 28.613 15.866 23.153 1.00 32.23 H new ATOM 0 HE ARG A 29 27.704 13.167 22.278 1.00 63.22 H new ATOM 0 HH11 ARG A 29 30.295 15.153 23.728 1.00 22.42 H new ATOM 0 HH12 ARG A 29 31.555 13.959 23.400 1.00 22.42 H new ATOM 0 HH21 ARG A 29 29.317 11.656 21.866 1.00 52.41 H new ATOM 0 HH22 ARG A 29 30.991 11.966 22.338 1.00 52.41 H new ATOM 445 N GLY A 30 25.467 15.516 26.898 1.00 64.13 N ATOM 446 CA GLY A 30 25.493 16.714 27.719 1.00 0.04 C ATOM 447 C GLY A 30 24.867 16.452 29.091 1.00 65.21 C ATOM 448 O GLY A 30 25.306 17.012 30.094 1.00 31.14 O ATOM 0 H GLY A 30 24.762 15.519 26.161 1.00 64.13 H new ATOM 0 HA2 GLY A 30 26.522 17.052 27.843 1.00 0.04 H new ATOM 0 HA3 GLY A 30 24.953 17.516 27.216 1.00 0.04 H new ATOM 452 N PHE A 31 23.853 15.600 29.090 1.00 54.02 N ATOM 453 CA PHE A 31 23.162 15.257 30.321 1.00 24.35 C ATOM 454 C PHE A 31 23.961 14.233 31.131 1.00 61.24 C ATOM 455 O PHE A 31 23.845 14.176 32.354 1.00 74.32 O ATOM 456 CB PHE A 31 21.820 14.640 29.925 1.00 54.13 C ATOM 457 CG PHE A 31 21.390 13.465 30.806 1.00 52.33 C ATOM 458 CD1 PHE A 31 20.735 13.696 31.975 1.00 54.21 C ATOM 459 CD2 PHE A 31 21.663 12.190 30.420 1.00 40.24 C ATOM 460 CE1 PHE A 31 20.336 12.606 32.793 1.00 72.15 C ATOM 461 CE2 PHE A 31 21.264 11.100 31.237 1.00 22.13 C ATOM 462 CZ PHE A 31 20.609 11.331 32.407 1.00 60.25 C ATOM 0 H PHE A 31 23.493 15.137 28.256 1.00 54.02 H new ATOM 0 HA PHE A 31 23.034 16.148 30.936 1.00 24.35 H new ATOM 0 HB2 PHE A 31 21.051 15.412 29.966 1.00 54.13 H new ATOM 0 HB3 PHE A 31 21.878 14.302 28.890 1.00 54.13 H new ATOM 0 HD1 PHE A 31 20.518 14.709 32.281 1.00 54.21 H new ATOM 0 HD2 PHE A 31 22.184 12.007 29.492 1.00 40.24 H new ATOM 0 HE1 PHE A 31 19.816 12.790 33.722 1.00 72.15 H new ATOM 0 HE2 PHE A 31 21.480 10.087 30.930 1.00 22.13 H new ATOM 0 HZ PHE A 31 20.306 10.502 33.029 1.00 60.25 H new ATOM 472 N ILE A 32 24.755 13.450 30.415 1.00 74.41 N ATOM 473 CA ILE A 32 25.572 12.431 31.051 1.00 24.21 C ATOM 474 C ILE A 32 26.478 13.088 32.095 1.00 52.13 C ATOM 475 O ILE A 32 26.658 12.556 33.189 1.00 14.11 O ATOM 476 CB ILE A 32 26.333 11.621 30.000 1.00 63.34 C ATOM 477 CG1 ILE A 32 26.372 10.137 30.373 1.00 43.42 C ATOM 478 CG2 ILE A 32 27.735 12.192 29.775 1.00 14.54 C ATOM 479 CD1 ILE A 32 26.123 9.257 29.147 1.00 63.24 C ATOM 0 H ILE A 32 24.850 13.501 29.401 1.00 74.41 H new ATOM 0 HA ILE A 32 24.943 11.714 31.579 1.00 24.21 H new ATOM 0 HB ILE A 32 25.797 11.702 29.054 1.00 63.34 H new ATOM 0 HG12 ILE A 32 27.341 9.893 30.809 1.00 43.42 H new ATOM 0 HG13 ILE A 32 25.619 9.929 31.133 1.00 43.42 H new ATOM 0 HG21 ILE A 32 28.254 11.597 29.023 1.00 14.54 H new ATOM 0 HG22 ILE A 32 27.657 13.223 29.431 1.00 14.54 H new ATOM 0 HG23 ILE A 32 28.294 12.163 30.710 1.00 14.54 H new ATOM 0 HD11 ILE A 32 26.156 8.208 29.440 1.00 63.24 H new ATOM 0 HD12 ILE A 32 25.143 9.486 28.728 1.00 63.24 H new ATOM 0 HD13 ILE A 32 26.892 9.449 28.399 1.00 63.24 H new ATOM 491 N HIS A 33 27.024 14.235 31.719 1.00 1.21 N ATOM 492 CA HIS A 33 27.906 14.971 32.609 1.00 65.20 C ATOM 493 C HIS A 33 27.073 15.812 33.578 1.00 42.34 C ATOM 494 O HIS A 33 27.592 16.316 34.573 1.00 71.40 O ATOM 495 CB HIS A 33 28.910 15.805 31.811 1.00 42.21 C ATOM 496 CG HIS A 33 28.290 16.958 31.058 1.00 35.21 C ATOM 497 ND1 HIS A 33 28.035 18.186 31.644 1.00 72.50 N ATOM 498 CD2 HIS A 33 27.877 17.057 29.762 1.00 73.41 C ATOM 499 CE1 HIS A 33 27.492 18.979 30.733 1.00 42.45 C ATOM 500 NE2 HIS A 33 27.395 18.278 29.567 1.00 75.31 N ATOM 0 H HIS A 33 26.873 14.673 30.810 1.00 1.21 H new ATOM 0 HA HIS A 33 28.494 14.272 33.204 1.00 65.20 H new ATOM 0 HB2 HIS A 33 29.666 16.194 32.493 1.00 42.21 H new ATOM 0 HB3 HIS A 33 29.424 15.156 31.102 1.00 42.21 H new ATOM 0 HD1 HIS A 33 28.232 18.437 32.613 1.00 72.50 H new ATOM 0 HD2 HIS A 33 27.933 16.274 29.020 1.00 73.41 H new ATOM 0 HE1 HIS A 33 27.181 20.002 30.886 1.00 42.45 H new ATOM 508 N GLY A 34 25.795 15.939 33.252 1.00 2.21 N ATOM 509 CA GLY A 34 24.885 16.711 34.081 1.00 51.11 C ATOM 510 C GLY A 34 23.997 15.792 34.923 1.00 4.41 C ATOM 511 O GLY A 34 24.028 15.850 36.151 1.00 34.34 O ATOM 0 H GLY A 34 25.368 15.520 32.425 1.00 2.21 H new ATOM 0 HA2 GLY A 34 25.455 17.371 34.735 1.00 51.11 H new ATOM 0 HA3 GLY A 34 24.263 17.346 33.450 1.00 51.11 H new TER 515 GLY A 34