USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=10 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+ -156:sc= -0.171 (180deg=-1.22) USER MOD Single : A 3 HIS :FLIP no HD1:sc= -1.41! C(o=-3.3!,f=-1.4!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 82:sc= 0.634 USER MOD Single : A 12 ASN :FLIP amide:sc= -0.797 F(o=-1.8!,f=-0.8) USER MOD Single : A 13 ASN :FLIP amide:sc= -0.417 F(o=-3.2!,f=-0.42) 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 -86:sc= 0.718 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HE2:sc= -7.66! C(o=-7.7!,f=-7.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 2.635 1.819 2.612 1.00 65.02 N ATOM 2 CA VAL A 1 3.884 2.131 1.938 1.00 43.14 C ATOM 3 C VAL A 1 3.936 3.631 1.639 1.00 65.22 C ATOM 4 O VAL A 1 3.420 4.439 2.409 1.00 5.10 O ATOM 5 CB VAL A 1 4.033 1.266 0.684 1.00 13.32 C ATOM 6 CG1 VAL A 1 3.661 -0.189 0.975 1.00 21.01 C ATOM 7 CG2 VAL A 1 3.198 1.825 -0.470 1.00 12.44 C ATOM 0 H1 VAL A 1 2.748 0.946 3.166 1.00 65.02 H new ATOM 0 H2 VAL A 1 2.378 2.601 3.247 1.00 65.02 H new ATOM 0 H3 VAL A 1 1.883 1.686 1.906 1.00 65.02 H new ATOM 0 HA VAL A 1 4.733 1.897 2.580 1.00 43.14 H new ATOM 0 HB VAL A 1 5.080 1.290 0.382 1.00 13.32 H new ATOM 0 HG11 VAL A 1 3.775 -0.782 0.068 1.00 21.01 H new ATOM 0 HG12 VAL A 1 4.316 -0.584 1.752 1.00 21.01 H new ATOM 0 HG13 VAL A 1 2.626 -0.239 1.313 1.00 21.01 H new ATOM 0 HG21 VAL A 1 3.322 1.192 -1.349 1.00 12.44 H new ATOM 0 HG22 VAL A 1 2.147 1.845 -0.182 1.00 12.44 H new ATOM 0 HG23 VAL A 1 3.530 2.837 -0.702 1.00 12.44 H new ATOM 17 N PHE A 2 4.564 3.957 0.519 1.00 64.03 N ATOM 18 CA PHE A 2 4.691 5.345 0.109 1.00 53.24 C ATOM 19 C PHE A 2 5.747 6.070 0.945 1.00 64.02 C ATOM 20 O PHE A 2 5.636 7.271 1.187 1.00 31.33 O ATOM 21 CB PHE A 2 3.331 6.006 0.342 1.00 11.25 C ATOM 22 CG PHE A 2 2.982 7.090 -0.679 1.00 50.24 C ATOM 23 CD1 PHE A 2 3.153 6.853 -2.008 1.00 32.04 C ATOM 24 CD2 PHE A 2 2.501 8.291 -0.259 1.00 51.04 C ATOM 25 CE1 PHE A 2 2.829 7.859 -2.956 1.00 11.00 C ATOM 26 CE2 PHE A 2 2.177 9.297 -1.208 1.00 20.02 C ATOM 27 CZ PHE A 2 2.348 9.060 -2.536 1.00 32.20 C ATOM 0 H PHE A 2 4.990 3.284 -0.117 1.00 64.03 H new ATOM 0 HA PHE A 2 4.996 5.398 -0.936 1.00 53.24 H new ATOM 0 HB2 PHE A 2 2.557 5.239 0.320 1.00 11.25 H new ATOM 0 HB3 PHE A 2 3.318 6.444 1.340 1.00 11.25 H new ATOM 0 HD1 PHE A 2 3.535 5.900 -2.342 1.00 32.04 H new ATOM 0 HD2 PHE A 2 2.365 8.480 0.796 1.00 51.04 H new ATOM 0 HE1 PHE A 2 2.964 7.671 -4.011 1.00 11.00 H new ATOM 0 HE2 PHE A 2 1.795 10.250 -0.875 1.00 20.02 H new ATOM 0 HZ PHE A 2 2.102 9.825 -3.257 1.00 32.20 H new ATOM 37 N HIS A 3 6.749 5.310 1.363 1.00 72.13 N ATOM 38 CA HIS A 3 7.825 5.865 2.167 1.00 74.33 C ATOM 39 C HIS A 3 8.875 4.785 2.434 1.00 31.31 C ATOM 40 O HIS A 3 10.073 5.063 2.423 1.00 20.43 O ATOM 41 CB HIS A 3 7.276 6.489 3.451 1.00 2.50 C ATOM 42 CG HIS A 3 8.227 6.421 4.622 1.00 21.51 C ATOM 43 ND1 HIS A 3 8.873 5.359 5.184 1.00 11.44 N flip ATOM 44 CD2 HIS A 3 8.603 7.536 5.349 1.00 20.14 C flip ATOM 45 CE1 HIS A 3 9.605 5.802 6.199 1.00 3.12 C flip ATOM 46 NE2 HIS A 3 9.438 7.152 6.303 1.00 52.40 N flip ATOM 0 H HIS A 3 6.838 4.314 1.160 1.00 72.13 H new ATOM 0 HA HIS A 3 8.315 6.671 1.621 1.00 74.33 H new ATOM 0 HB2 HIS A 3 7.027 7.533 3.258 1.00 2.50 H new ATOM 0 HB3 HIS A 3 6.348 5.985 3.720 1.00 2.50 H new ATOM 0 HD2 HIS A 3 8.272 8.548 5.169 1.00 20.14 H new ATOM 0 HE1 HIS A 3 10.229 5.194 6.837 1.00 3.12 H new ATOM 0 HE2 HIS A 3 9.879 7.759 6.994 1.00 52.40 H new ATOM 54 N ALA A 4 8.387 3.575 2.668 1.00 41.31 N ATOM 55 CA ALA A 4 9.269 2.452 2.938 1.00 54.13 C ATOM 56 C ALA A 4 9.948 2.018 1.637 1.00 13.41 C ATOM 57 O ALA A 4 11.061 1.497 1.658 1.00 23.41 O ATOM 58 CB ALA A 4 8.469 1.319 3.584 1.00 52.02 C ATOM 0 H ALA A 4 7.393 3.348 2.676 1.00 41.31 H new ATOM 0 HA ALA A 4 10.053 2.739 3.639 1.00 54.13 H new ATOM 0 HB1 ALA A 4 9.130 0.476 3.787 1.00 52.02 H new ATOM 0 HB2 ALA A 4 8.031 1.670 4.519 1.00 52.02 H new ATOM 0 HB3 ALA A 4 7.675 1.003 2.908 1.00 52.02 H new ATOM 64 N TYR A 5 9.248 2.250 0.536 1.00 44.41 N ATOM 65 CA TYR A 5 9.770 1.890 -0.772 1.00 12.24 C ATOM 66 C TYR A 5 10.952 2.783 -1.156 1.00 33.14 C ATOM 67 O TYR A 5 11.334 3.673 -0.397 1.00 71.05 O ATOM 68 CB TYR A 5 8.626 2.125 -1.761 1.00 25.22 C ATOM 69 CG TYR A 5 8.483 3.580 -2.212 1.00 35.41 C ATOM 70 CD1 TYR A 5 8.805 4.605 -1.347 1.00 12.42 C ATOM 71 CD2 TYR A 5 8.030 3.866 -3.484 1.00 43.21 C ATOM 72 CE1 TYR A 5 8.669 5.975 -1.771 1.00 63.34 C ATOM 73 CE2 TYR A 5 7.895 5.235 -3.909 1.00 12.54 C ATOM 74 CZ TYR A 5 8.221 6.222 -3.031 1.00 50.13 C ATOM 75 OH TYR A 5 8.093 7.515 -3.432 1.00 40.43 O ATOM 0 H TYR A 5 8.324 2.683 0.523 1.00 44.41 H new ATOM 0 HA TYR A 5 10.120 0.858 -0.775 1.00 12.24 H new ATOM 0 HB2 TYR A 5 8.783 1.497 -2.638 1.00 25.22 H new ATOM 0 HB3 TYR A 5 7.691 1.804 -1.302 1.00 25.22 H new ATOM 0 HD1 TYR A 5 9.159 4.380 -0.352 1.00 12.42 H new ATOM 0 HD2 TYR A 5 7.777 3.063 -4.160 1.00 43.21 H new ATOM 0 HE1 TYR A 5 8.917 6.787 -1.104 1.00 63.34 H new ATOM 0 HE2 TYR A 5 7.543 5.473 -4.902 1.00 12.54 H new ATOM 0 HH TYR A 5 7.764 7.540 -4.355 1.00 40.43 H new ATOM 85 N SER A 6 11.497 2.514 -2.332 1.00 65.14 N ATOM 86 CA SER A 6 12.628 3.282 -2.826 1.00 60.42 C ATOM 87 C SER A 6 13.667 3.455 -1.717 1.00 24.22 C ATOM 88 O SER A 6 13.571 4.377 -0.909 1.00 54.41 O ATOM 89 CB SER A 6 12.179 4.647 -3.351 1.00 64.11 C ATOM 90 OG SER A 6 11.167 4.529 -4.347 1.00 43.54 O ATOM 0 H SER A 6 11.177 1.775 -2.958 1.00 65.14 H new ATOM 0 HA SER A 6 13.078 2.735 -3.654 1.00 60.42 H new ATOM 0 HB2 SER A 6 11.804 5.249 -2.523 1.00 64.11 H new ATOM 0 HB3 SER A 6 13.037 5.176 -3.767 1.00 64.11 H new ATOM 0 HG SER A 6 10.295 4.411 -3.915 1.00 43.54 H new ATOM 96 N ALA A 7 14.638 2.553 -1.713 1.00 71.02 N ATOM 97 CA ALA A 7 15.694 2.594 -0.716 1.00 43.43 C ATOM 98 C ALA A 7 16.428 3.934 -0.812 1.00 71.43 C ATOM 99 O ALA A 7 16.871 4.477 0.199 1.00 73.34 O ATOM 100 CB ALA A 7 16.631 1.401 -0.915 1.00 70.00 C ATOM 0 H ALA A 7 14.715 1.789 -2.385 1.00 71.02 H new ATOM 0 HA ALA A 7 15.277 2.517 0.288 1.00 43.43 H new ATOM 0 HB1 ALA A 7 17.423 1.432 -0.167 1.00 70.00 H new ATOM 0 HB2 ALA A 7 16.067 0.474 -0.809 1.00 70.00 H new ATOM 0 HB3 ALA A 7 17.071 1.446 -1.911 1.00 70.00 H new ATOM 106 N ARG A 8 16.534 4.428 -2.037 1.00 72.51 N ATOM 107 CA ARG A 8 17.206 5.693 -2.278 1.00 61.12 C ATOM 108 C ARG A 8 16.417 6.842 -1.647 1.00 22.11 C ATOM 109 O ARG A 8 16.933 7.949 -1.505 1.00 3.34 O ATOM 110 CB ARG A 8 17.365 5.955 -3.777 1.00 53.41 C ATOM 111 CG ARG A 8 18.753 5.534 -4.264 1.00 12.24 C ATOM 112 CD ARG A 8 18.782 4.046 -4.617 1.00 74.15 C ATOM 113 NE ARG A 8 18.727 3.231 -3.383 1.00 44.22 N ATOM 114 CZ ARG A 8 19.219 1.978 -3.281 1.00 42.12 C ATOM 115 NH1 ARG A 8 19.807 1.384 -4.342 1.00 2.54 N ATOM 116 NH2 ARG A 8 19.116 1.342 -2.129 1.00 64.12 N ATOM 0 H ARG A 8 16.166 3.975 -2.873 1.00 72.51 H new ATOM 0 HA ARG A 8 18.195 5.635 -1.824 1.00 61.12 H new ATOM 0 HB2 ARG A 8 16.601 5.407 -4.328 1.00 53.41 H new ATOM 0 HB3 ARG A 8 17.209 7.014 -3.983 1.00 53.41 H new ATOM 0 HG2 ARG A 8 19.030 6.124 -5.137 1.00 12.24 H new ATOM 0 HG3 ARG A 8 19.492 5.742 -3.491 1.00 12.24 H new ATOM 0 HD2 ARG A 8 17.939 3.801 -5.262 1.00 74.15 H new ATOM 0 HD3 ARG A 8 19.689 3.814 -5.176 1.00 74.15 H new ATOM 0 HE ARG A 8 18.290 3.642 -2.558 1.00 44.22 H new ATOM 0 HH11 ARG A 8 19.882 1.882 -5.229 1.00 2.54 H new ATOM 0 HH12 ARG A 8 20.176 0.437 -4.256 1.00 2.54 H new ATOM 0 HH21 ARG A 8 18.670 1.798 -1.333 1.00 64.12 H new ATOM 0 HH22 ARG A 8 19.482 0.395 -2.035 1.00 64.12 H new ATOM 129 N GLY A 9 15.179 6.539 -1.285 1.00 62.23 N ATOM 130 CA GLY A 9 14.314 7.533 -0.673 1.00 30.54 C ATOM 131 C GLY A 9 14.138 7.259 0.823 1.00 40.14 C ATOM 132 O GLY A 9 13.949 8.186 1.609 1.00 41.13 O ATOM 0 H GLY A 9 14.754 5.619 -1.404 1.00 62.23 H new ATOM 0 HA2 GLY A 9 14.737 8.527 -0.817 1.00 30.54 H new ATOM 0 HA3 GLY A 9 13.341 7.526 -1.165 1.00 30.54 H new ATOM 136 N VAL A 10 14.206 5.982 1.170 1.00 3.52 N ATOM 137 CA VAL A 10 14.057 5.575 2.557 1.00 11.40 C ATOM 138 C VAL A 10 15.248 6.093 3.367 1.00 75.41 C ATOM 139 O VAL A 10 15.069 6.703 4.419 1.00 15.44 O ATOM 140 CB VAL A 10 13.891 4.057 2.642 1.00 73.24 C ATOM 141 CG1 VAL A 10 15.246 3.365 2.797 1.00 23.24 C ATOM 142 CG2 VAL A 10 12.944 3.671 3.780 1.00 2.53 C ATOM 0 H VAL A 10 14.362 5.216 0.515 1.00 3.52 H new ATOM 0 HA VAL A 10 13.156 6.011 2.988 1.00 11.40 H new ATOM 0 HB VAL A 10 13.446 3.716 1.707 1.00 73.24 H new ATOM 0 HG11 VAL A 10 15.099 2.286 2.855 1.00 23.24 H new ATOM 0 HG12 VAL A 10 15.875 3.600 1.938 1.00 23.24 H new ATOM 0 HG13 VAL A 10 15.731 3.715 3.708 1.00 23.24 H new ATOM 0 HG21 VAL A 10 12.844 2.586 3.818 1.00 2.53 H new ATOM 0 HG22 VAL A 10 13.347 4.032 4.727 1.00 2.53 H new ATOM 0 HG23 VAL A 10 11.966 4.120 3.607 1.00 2.53 H new ATOM 152 N ARG A 11 16.436 5.829 2.845 1.00 25.22 N ATOM 153 CA ARG A 11 17.656 6.260 3.507 1.00 63.14 C ATOM 154 C ARG A 11 17.757 7.787 3.493 1.00 74.53 C ATOM 155 O ARG A 11 18.157 8.395 4.484 1.00 34.11 O ATOM 156 CB ARG A 11 18.891 5.668 2.824 1.00 4.34 C ATOM 157 CG ARG A 11 18.992 6.136 1.371 1.00 73.10 C ATOM 158 CD ARG A 11 19.795 5.142 0.530 1.00 42.25 C ATOM 159 NE ARG A 11 20.619 5.869 -0.462 1.00 24.12 N ATOM 160 CZ ARG A 11 21.810 6.441 -0.183 1.00 20.23 C ATOM 161 NH1 ARG A 11 22.326 6.375 1.063 1.00 65.11 N ATOM 162 NH2 ARG A 11 22.462 7.065 -1.146 1.00 15.52 N ATOM 0 H ARG A 11 16.580 5.322 1.972 1.00 25.22 H new ATOM 0 HA ARG A 11 17.618 5.905 4.537 1.00 63.14 H new ATOM 0 HB2 ARG A 11 19.788 5.963 3.368 1.00 4.34 H new ATOM 0 HB3 ARG A 11 18.842 4.580 2.857 1.00 4.34 H new ATOM 0 HG2 ARG A 11 17.992 6.249 0.951 1.00 73.10 H new ATOM 0 HG3 ARG A 11 19.466 7.117 1.333 1.00 73.10 H new ATOM 0 HD2 ARG A 11 20.435 4.540 1.175 1.00 42.25 H new ATOM 0 HD3 ARG A 11 19.119 4.455 0.020 1.00 42.25 H new ATOM 0 HE ARG A 11 20.265 5.942 -1.416 1.00 24.12 H new ATOM 0 HH11 ARG A 11 21.816 5.891 1.801 1.00 65.11 H new ATOM 0 HH12 ARG A 11 23.226 6.810 1.266 1.00 65.11 H new ATOM 0 HH21 ARG A 11 22.065 7.110 -2.085 1.00 15.52 H new ATOM 0 HH22 ARG A 11 23.363 7.502 -0.952 1.00 15.52 H new ATOM 175 N ASN A 12 17.387 8.362 2.358 1.00 75.30 N ATOM 176 CA ASN A 12 17.430 9.806 2.202 1.00 72.30 C ATOM 177 C ASN A 12 16.530 10.455 3.255 1.00 54.31 C ATOM 178 O ASN A 12 16.700 11.628 3.584 1.00 22.05 O ATOM 179 CB ASN A 12 16.922 10.226 0.821 1.00 32.04 C ATOM 180 CG ASN A 12 18.084 10.416 -0.156 1.00 15.42 C ATOM 181 OD1 ASN A 12 18.761 9.302 -0.414 1.00 1.40 O flip ATOM 182 ND2 ASN A 12 18.347 11.503 -0.643 1.00 63.31 N flip ATOM 0 H ASN A 12 17.056 7.854 1.538 1.00 75.30 H new ATOM 0 HA ASN A 12 18.465 10.127 2.318 1.00 72.30 H new ATOM 0 HB2 ASN A 12 16.238 9.470 0.436 1.00 32.04 H new ATOM 0 HB3 ASN A 12 16.357 11.154 0.904 1.00 32.04 H new ATOM 0 HD21 ASN A 12 17.785 12.319 -0.401 1.00 63.31 H new ATOM 0 HD22 ASN A 12 19.129 11.596 -1.292 1.00 63.31 H new ATOM 189 N ASN A 13 15.591 9.665 3.754 1.00 73.44 N ATOM 190 CA ASN A 13 14.663 10.148 4.762 1.00 24.04 C ATOM 191 C ASN A 13 15.244 9.881 6.153 1.00 60.15 C ATOM 192 O ASN A 13 14.800 10.468 7.138 1.00 41.11 O ATOM 193 CB ASN A 13 13.318 9.426 4.665 1.00 22.32 C ATOM 194 CG ASN A 13 12.430 10.063 3.595 1.00 73.01 C ATOM 195 OD1 ASN A 13 13.091 10.467 2.514 1.00 61.31 O flip ATOM 196 ND2 ASN A 13 11.224 10.180 3.741 1.00 55.41 N flip ATOM 0 H ASN A 13 15.453 8.693 3.479 1.00 73.44 H new ATOM 0 HA ASN A 13 14.512 11.215 4.597 1.00 24.04 H new ATOM 0 HB2 ASN A 13 13.482 8.375 4.428 1.00 22.32 H new ATOM 0 HB3 ASN A 13 12.812 9.460 5.630 1.00 22.32 H new ATOM 0 HD21 ASN A 13 10.779 9.848 4.597 1.00 55.41 H new ATOM 0 HD22 ASN A 13 10.661 10.610 3.007 1.00 55.41 H new ATOM 203 N TYR A 14 16.228 8.994 6.187 1.00 11.34 N ATOM 204 CA TYR A 14 16.874 8.642 7.440 1.00 10.24 C ATOM 205 C TYR A 14 17.924 9.686 7.828 1.00 34.34 C ATOM 206 O TYR A 14 17.994 10.100 8.984 1.00 3.23 O ATOM 207 CB TYR A 14 17.571 7.303 7.194 1.00 72.33 C ATOM 208 CG TYR A 14 19.094 7.361 7.322 1.00 22.24 C ATOM 209 CD1 TYR A 14 19.672 7.703 8.528 1.00 24.40 C ATOM 210 CD2 TYR A 14 19.890 7.071 6.233 1.00 44.42 C ATOM 211 CE1 TYR A 14 21.106 7.757 8.649 1.00 2.31 C ATOM 212 CE2 TYR A 14 21.324 7.126 6.354 1.00 43.11 C ATOM 213 CZ TYR A 14 21.861 7.466 7.556 1.00 4.41 C ATOM 214 OH TYR A 14 23.216 7.518 7.670 1.00 14.04 O ATOM 0 H TYR A 14 16.593 8.509 5.367 1.00 11.34 H new ATOM 0 HA TYR A 14 16.143 8.591 8.247 1.00 10.24 H new ATOM 0 HB2 TYR A 14 17.185 6.569 7.901 1.00 72.33 H new ATOM 0 HB3 TYR A 14 17.314 6.949 6.196 1.00 72.33 H new ATOM 0 HD1 TYR A 14 19.049 7.930 9.381 1.00 24.40 H new ATOM 0 HD2 TYR A 14 19.438 6.803 5.290 1.00 44.42 H new ATOM 0 HE1 TYR A 14 21.571 8.023 9.587 1.00 2.31 H new ATOM 0 HE2 TYR A 14 21.958 6.902 5.509 1.00 43.11 H new ATOM 0 HH TYR A 14 23.626 7.285 6.811 1.00 14.04 H new ATOM 224 N LYS A 15 18.713 10.080 6.840 1.00 13.40 N ATOM 225 CA LYS A 15 19.755 11.068 7.063 1.00 22.44 C ATOM 226 C LYS A 15 19.133 12.336 7.650 1.00 1.15 C ATOM 227 O LYS A 15 19.830 13.155 8.248 1.00 23.40 O ATOM 228 CB LYS A 15 20.548 11.310 5.778 1.00 61.15 C ATOM 229 CG LYS A 15 19.818 12.293 4.860 1.00 3.54 C ATOM 230 CD LYS A 15 20.197 13.738 5.193 1.00 23.13 C ATOM 231 CE LYS A 15 19.043 14.693 4.884 1.00 73.10 C ATOM 232 NZ LYS A 15 19.269 15.378 3.592 1.00 51.12 N ATOM 0 H LYS A 15 18.652 9.733 5.883 1.00 13.40 H new ATOM 0 HA LYS A 15 20.478 10.701 7.792 1.00 22.44 H new ATOM 0 HB2 LYS A 15 21.535 11.701 6.024 1.00 61.15 H new ATOM 0 HB3 LYS A 15 20.700 10.365 5.257 1.00 61.15 H new ATOM 0 HG2 LYS A 15 20.066 12.078 3.821 1.00 3.54 H new ATOM 0 HG3 LYS A 15 18.741 12.162 4.964 1.00 3.54 H new ATOM 0 HD2 LYS A 15 20.464 13.814 6.247 1.00 23.13 H new ATOM 0 HD3 LYS A 15 21.077 14.028 4.619 1.00 23.13 H new ATOM 0 HE2 LYS A 15 18.105 14.140 4.850 1.00 73.10 H new ATOM 0 HE3 LYS A 15 18.950 15.430 5.682 1.00 73.10 H new ATOM 0 HZ1 LYS A 15 18.476 16.023 3.397 1.00 51.12 H new ATOM 0 HZ2 LYS A 15 20.154 15.922 3.638 1.00 51.12 H new ATOM 0 HZ3 LYS A 15 19.335 14.672 2.832 1.00 51.12 H new ATOM 245 N SER A 16 17.828 12.460 7.460 1.00 72.53 N ATOM 246 CA SER A 16 17.104 13.615 7.963 1.00 72.51 C ATOM 247 C SER A 16 16.953 13.516 9.482 1.00 13.23 C ATOM 248 O SER A 16 17.267 14.462 10.203 1.00 22.24 O ATOM 249 CB SER A 16 15.730 13.735 7.300 1.00 44.43 C ATOM 250 OG SER A 16 14.709 13.105 8.068 1.00 1.12 O ATOM 0 H SER A 16 17.253 11.779 6.964 1.00 72.53 H new ATOM 0 HA SER A 16 17.675 14.510 7.718 1.00 72.51 H new ATOM 0 HB2 SER A 16 15.484 14.788 7.165 1.00 44.43 H new ATOM 0 HB3 SER A 16 15.766 13.286 6.307 1.00 44.43 H new ATOM 0 HG SER A 16 14.660 12.155 7.831 1.00 1.12 H new ATOM 256 N ALA A 17 16.471 12.363 9.924 1.00 43.54 N ATOM 257 CA ALA A 17 16.275 12.129 11.344 1.00 13.31 C ATOM 258 C ALA A 17 17.630 12.160 12.054 1.00 72.31 C ATOM 259 O ALA A 17 17.691 12.228 13.281 1.00 74.24 O ATOM 260 CB ALA A 17 15.540 10.802 11.546 1.00 4.31 C ATOM 0 H ALA A 17 16.211 11.581 9.323 1.00 43.54 H new ATOM 0 HA ALA A 17 15.657 12.914 11.781 1.00 13.31 H new ATOM 0 HB1 ALA A 17 15.393 10.626 12.612 1.00 4.31 H new ATOM 0 HB2 ALA A 17 14.571 10.843 11.048 1.00 4.31 H new ATOM 0 HB3 ALA A 17 16.132 9.990 11.123 1.00 4.31 H new ATOM 266 N VAL A 18 18.683 12.108 11.252 1.00 22.21 N ATOM 267 CA VAL A 18 20.034 12.129 11.788 1.00 34.42 C ATOM 268 C VAL A 18 20.398 13.560 12.186 1.00 51.55 C ATOM 269 O VAL A 18 21.170 13.772 13.119 1.00 24.11 O ATOM 270 CB VAL A 18 21.008 11.523 10.776 1.00 71.21 C ATOM 271 CG1 VAL A 18 22.428 12.047 11.000 1.00 54.22 C ATOM 272 CG2 VAL A 18 20.973 9.994 10.829 1.00 41.13 C ATOM 0 H VAL A 18 18.628 12.051 10.235 1.00 22.21 H new ATOM 0 HA VAL A 18 20.098 11.516 12.687 1.00 34.42 H new ATOM 0 HB VAL A 18 20.691 11.831 9.780 1.00 71.21 H new ATOM 0 HG11 VAL A 18 23.100 11.601 10.267 1.00 54.22 H new ATOM 0 HG12 VAL A 18 22.438 13.131 10.888 1.00 54.22 H new ATOM 0 HG13 VAL A 18 22.759 11.783 12.004 1.00 54.22 H new ATOM 0 HG21 VAL A 18 21.674 9.589 10.100 1.00 41.13 H new ATOM 0 HG22 VAL A 18 21.253 9.658 11.827 1.00 41.13 H new ATOM 0 HG23 VAL A 18 19.967 9.645 10.597 1.00 41.13 H new ATOM 282 N GLY A 19 19.824 14.507 11.457 1.00 65.11 N ATOM 283 CA GLY A 19 20.079 15.913 11.722 1.00 62.34 C ATOM 284 C GLY A 19 19.773 16.260 13.180 1.00 53.42 C ATOM 285 O GLY A 19 20.642 16.746 13.902 1.00 40.23 O ATOM 0 H GLY A 19 19.184 14.328 10.684 1.00 65.11 H new ATOM 0 HA2 GLY A 19 21.120 16.146 11.500 1.00 62.34 H new ATOM 0 HA3 GLY A 19 19.467 16.528 11.062 1.00 62.34 H new ATOM 289 N PRO A 20 18.501 15.991 13.580 1.00 41.12 N ATOM 290 CA PRO A 20 18.069 16.270 14.939 1.00 41.23 C ATOM 291 C PRO A 20 18.632 15.237 15.916 1.00 25.24 C ATOM 292 O PRO A 20 18.790 15.521 17.103 1.00 61.33 O ATOM 293 CB PRO A 20 16.550 16.264 14.878 1.00 44.12 C ATOM 294 CG PRO A 20 16.187 15.527 13.599 1.00 45.11 C ATOM 295 CD PRO A 20 17.445 15.416 12.752 1.00 32.12 C ATOM 0 HA PRO A 20 18.436 17.228 15.309 1.00 41.23 H new ATOM 0 HB2 PRO A 20 16.126 15.765 15.750 1.00 44.12 H new ATOM 0 HB3 PRO A 20 16.155 17.280 14.869 1.00 44.12 H new ATOM 0 HG2 PRO A 20 15.792 14.537 13.828 1.00 45.11 H new ATOM 0 HG3 PRO A 20 15.408 16.063 13.057 1.00 45.11 H new ATOM 0 HD2 PRO A 20 17.661 14.378 12.498 1.00 32.12 H new ATOM 0 HD3 PRO A 20 17.339 15.958 11.812 1.00 32.12 H new ATOM 303 N ALA A 21 18.921 14.059 15.382 1.00 54.21 N ATOM 304 CA ALA A 21 19.463 12.982 16.192 1.00 2.13 C ATOM 305 C ALA A 21 20.700 13.485 16.939 1.00 10.25 C ATOM 306 O ALA A 21 21.056 12.951 17.989 1.00 72.34 O ATOM 307 CB ALA A 21 19.771 11.777 15.301 1.00 54.32 C ATOM 0 H ALA A 21 18.790 13.827 14.397 1.00 54.21 H new ATOM 0 HA ALA A 21 18.736 12.659 16.937 1.00 2.13 H new ATOM 0 HB1 ALA A 21 20.178 10.969 15.909 1.00 54.32 H new ATOM 0 HB2 ALA A 21 18.855 11.440 14.815 1.00 54.32 H new ATOM 0 HB3 ALA A 21 20.500 12.062 14.542 1.00 54.32 H new ATOM 313 N ASP A 22 21.321 14.507 16.370 1.00 42.34 N ATOM 314 CA ASP A 22 22.511 15.088 16.969 1.00 54.44 C ATOM 315 C ASP A 22 22.118 15.852 18.235 1.00 73.11 C ATOM 316 O ASP A 22 22.875 15.887 19.203 1.00 23.23 O ATOM 317 CB ASP A 22 23.184 16.075 16.012 1.00 75.52 C ATOM 318 CG ASP A 22 24.713 16.047 16.025 1.00 62.31 C ATOM 319 OD1 ASP A 22 25.355 16.616 16.920 1.00 13.42 O ATOM 320 OD2 ASP A 22 25.255 15.397 15.051 1.00 40.43 O ATOM 0 H ASP A 22 21.023 14.948 15.500 1.00 42.34 H new ATOM 0 HA ASP A 22 23.203 14.278 17.197 1.00 54.44 H new ATOM 0 HB2 ASP A 22 22.840 15.867 14.999 1.00 75.52 H new ATOM 0 HB3 ASP A 22 22.852 17.083 16.261 1.00 75.52 H new ATOM 326 N TRP A 23 20.934 16.445 18.187 1.00 73.34 N ATOM 327 CA TRP A 23 20.431 17.205 19.318 1.00 51.40 C ATOM 328 C TRP A 23 20.043 16.216 20.418 1.00 21.34 C ATOM 329 O TRP A 23 20.462 16.362 21.566 1.00 60.14 O ATOM 330 CB TRP A 23 19.275 18.115 18.897 1.00 73.51 C ATOM 331 CG TRP A 23 17.900 17.447 18.970 1.00 51.10 C ATOM 332 CD1 TRP A 23 17.068 17.158 17.960 1.00 43.13 C ATOM 333 CD2 TRP A 23 17.226 16.994 20.163 1.00 24.03 C ATOM 334 NE1 TRP A 23 15.913 16.555 18.413 1.00 72.55 N ATOM 335 CE2 TRP A 23 16.012 16.451 19.795 1.00 2.52 C ATOM 336 CE3 TRP A 23 17.630 17.041 21.509 1.00 21.13 C ATOM 337 CZ2 TRP A 23 15.102 15.915 20.714 1.00 62.11 C ATOM 338 CZ3 TRP A 23 16.709 16.501 22.415 1.00 23.41 C ATOM 339 CH2 TRP A 23 15.483 15.951 22.061 1.00 71.14 C ATOM 0 H TRP A 23 20.308 16.414 17.382 1.00 73.34 H new ATOM 0 HA TRP A 23 21.200 17.873 19.706 1.00 51.40 H new ATOM 0 HB2 TRP A 23 19.272 19.000 19.533 1.00 73.51 H new ATOM 0 HB3 TRP A 23 19.448 18.457 17.877 1.00 73.51 H new ATOM 0 HD1 TRP A 23 17.276 17.371 16.922 1.00 43.13 H new ATOM 0 HE1 TRP A 23 15.130 16.243 17.839 1.00 72.55 H new ATOM 0 HE3 TRP A 23 18.576 17.460 21.819 1.00 21.13 H new ATOM 0 HZ2 TRP A 23 14.157 15.496 20.401 1.00 62.11 H new ATOM 0 HZ3 TRP A 23 16.970 16.513 23.463 1.00 23.41 H new ATOM 0 HH2 TRP A 23 14.827 15.553 22.821 1.00 71.14 H new ATOM 350 N VAL A 24 19.247 15.230 20.030 1.00 2.30 N ATOM 351 CA VAL A 24 18.798 14.217 20.969 1.00 21.42 C ATOM 352 C VAL A 24 20.015 13.546 21.610 1.00 40.21 C ATOM 353 O VAL A 24 20.105 13.454 22.833 1.00 4.52 O ATOM 354 CB VAL A 24 17.871 13.224 20.265 1.00 52.35 C ATOM 355 CG1 VAL A 24 18.541 11.857 20.117 1.00 4.10 C ATOM 356 CG2 VAL A 24 16.535 13.104 21.001 1.00 24.54 C ATOM 0 H VAL A 24 18.902 15.112 19.078 1.00 2.30 H new ATOM 0 HA VAL A 24 18.217 14.672 21.771 1.00 21.42 H new ATOM 0 HB VAL A 24 17.669 13.607 19.265 1.00 52.35 H new ATOM 0 HG11 VAL A 24 17.860 11.171 19.614 1.00 4.10 H new ATOM 0 HG12 VAL A 24 19.453 11.960 19.529 1.00 4.10 H new ATOM 0 HG13 VAL A 24 18.788 11.464 21.103 1.00 4.10 H new ATOM 0 HG21 VAL A 24 15.895 12.392 20.480 1.00 24.54 H new ATOM 0 HG22 VAL A 24 16.710 12.756 22.019 1.00 24.54 H new ATOM 0 HG23 VAL A 24 16.046 14.078 21.029 1.00 24.54 H new ATOM 366 N ILE A 25 20.921 13.095 20.755 1.00 74.14 N ATOM 367 CA ILE A 25 22.128 12.436 21.222 1.00 63.41 C ATOM 368 C ILE A 25 22.980 13.436 22.006 1.00 54.31 C ATOM 369 O ILE A 25 23.662 13.064 22.959 1.00 34.33 O ATOM 370 CB ILE A 25 22.868 11.782 20.053 1.00 21.42 C ATOM 371 CG1 ILE A 25 23.506 10.458 20.480 1.00 71.11 C ATOM 372 CG2 ILE A 25 23.893 12.742 19.446 1.00 13.24 C ATOM 373 CD1 ILE A 25 22.440 9.385 20.711 1.00 32.01 C ATOM 0 H ILE A 25 20.843 13.173 19.741 1.00 74.14 H new ATOM 0 HA ILE A 25 21.878 11.625 21.906 1.00 63.41 H new ATOM 0 HB ILE A 25 22.141 11.553 19.274 1.00 21.42 H new ATOM 0 HG12 ILE A 25 24.204 10.123 19.713 1.00 71.11 H new ATOM 0 HG13 ILE A 25 24.082 10.606 21.393 1.00 71.11 H new ATOM 0 HG21 ILE A 25 24.404 12.252 18.617 1.00 13.24 H new ATOM 0 HG22 ILE A 25 23.384 13.634 19.082 1.00 13.24 H new ATOM 0 HG23 ILE A 25 24.622 13.024 20.206 1.00 13.24 H new ATOM 0 HD11 ILE A 25 22.920 8.454 21.013 1.00 32.01 H new ATOM 0 HD12 ILE A 25 21.758 9.713 21.495 1.00 32.01 H new ATOM 0 HD13 ILE A 25 21.882 9.222 19.789 1.00 32.01 H new ATOM 385 N SER A 26 22.912 14.687 21.575 1.00 1.40 N ATOM 386 CA SER A 26 23.668 15.745 22.225 1.00 63.53 C ATOM 387 C SER A 26 23.121 15.990 23.632 1.00 24.24 C ATOM 388 O SER A 26 23.883 16.264 24.559 1.00 55.52 O ATOM 389 CB SER A 26 23.624 17.036 21.406 1.00 45.13 C ATOM 390 OG SER A 26 23.993 18.173 22.182 1.00 54.11 O ATOM 0 H SER A 26 22.345 14.992 20.784 1.00 1.40 H new ATOM 0 HA SER A 26 24.708 15.428 22.297 1.00 63.53 H new ATOM 0 HB2 SER A 26 24.295 16.947 20.552 1.00 45.13 H new ATOM 0 HB3 SER A 26 22.619 17.179 21.008 1.00 45.13 H new ATOM 0 HG SER A 26 23.954 18.977 21.623 1.00 54.11 H new ATOM 396 N ALA A 27 21.806 15.882 23.749 1.00 60.33 N ATOM 397 CA ALA A 27 21.148 16.088 25.028 1.00 43.42 C ATOM 398 C ALA A 27 21.479 14.922 25.961 1.00 63.11 C ATOM 399 O ALA A 27 21.568 15.099 27.175 1.00 52.11 O ATOM 400 CB ALA A 27 19.643 16.250 24.808 1.00 71.02 C ATOM 0 H ALA A 27 21.178 15.654 22.978 1.00 60.33 H new ATOM 0 HA ALA A 27 21.508 17.001 25.502 1.00 43.42 H new ATOM 0 HB1 ALA A 27 19.150 16.404 25.768 1.00 71.02 H new ATOM 0 HB2 ALA A 27 19.460 17.110 24.163 1.00 71.02 H new ATOM 0 HB3 ALA A 27 19.245 15.351 24.336 1.00 71.02 H new ATOM 406 N VAL A 28 21.653 13.755 25.358 1.00 22.23 N ATOM 407 CA VAL A 28 21.972 12.559 26.120 1.00 4.41 C ATOM 408 C VAL A 28 23.388 12.684 26.687 1.00 41.01 C ATOM 409 O VAL A 28 23.597 12.518 27.888 1.00 73.33 O ATOM 410 CB VAL A 28 21.785 11.317 25.247 1.00 23.10 C ATOM 411 CG1 VAL A 28 22.201 10.051 25.999 1.00 63.03 C ATOM 412 CG2 VAL A 28 20.343 11.210 24.748 1.00 32.43 C ATOM 0 H VAL A 28 21.579 13.612 24.351 1.00 22.23 H new ATOM 0 HA VAL A 28 21.292 12.451 26.965 1.00 4.41 H new ATOM 0 HB VAL A 28 22.434 11.418 24.377 1.00 23.10 H new ATOM 0 HG11 VAL A 28 22.058 9.182 25.356 1.00 63.03 H new ATOM 0 HG12 VAL A 28 23.251 10.124 26.282 1.00 63.03 H new ATOM 0 HG13 VAL A 28 21.590 9.943 26.895 1.00 63.03 H new ATOM 0 HG21 VAL A 28 20.237 10.319 24.130 1.00 32.43 H new ATOM 0 HG22 VAL A 28 19.667 11.143 25.600 1.00 32.43 H new ATOM 0 HG23 VAL A 28 20.096 12.092 24.158 1.00 32.43 H new ATOM 422 N ARG A 29 24.324 12.976 25.796 1.00 63.41 N ATOM 423 CA ARG A 29 25.714 13.124 26.192 1.00 3.52 C ATOM 424 C ARG A 29 25.901 14.410 27.000 1.00 1.32 C ATOM 425 O ARG A 29 26.814 14.506 27.819 1.00 41.01 O ATOM 426 CB ARG A 29 26.635 13.160 24.971 1.00 74.35 C ATOM 427 CG ARG A 29 26.275 14.325 24.046 1.00 35.33 C ATOM 428 CD ARG A 29 26.559 13.973 22.585 1.00 45.33 C ATOM 429 NE ARG A 29 27.590 12.913 22.511 1.00 54.34 N ATOM 430 CZ ARG A 29 28.918 13.151 22.462 1.00 73.44 C ATOM 431 NH1 ARG A 29 29.389 14.416 22.478 1.00 33.34 N ATOM 432 NH2 ARG A 29 29.749 12.127 22.397 1.00 52.22 N ATOM 0 H ARG A 29 24.147 13.114 24.801 1.00 63.41 H new ATOM 0 HA ARG A 29 25.977 12.262 26.806 1.00 3.52 H new ATOM 0 HB2 ARG A 29 27.671 13.256 25.295 1.00 74.35 H new ATOM 0 HB3 ARG A 29 26.557 12.220 24.425 1.00 74.35 H new ATOM 0 HG2 ARG A 29 25.221 14.576 24.165 1.00 35.33 H new ATOM 0 HG3 ARG A 29 26.847 15.209 24.329 1.00 35.33 H new ATOM 0 HD2 ARG A 29 25.643 13.636 22.099 1.00 45.33 H new ATOM 0 HD3 ARG A 29 26.897 14.859 22.048 1.00 45.33 H new ATOM 0 HE ARG A 29 27.277 11.942 22.496 1.00 54.34 H new ATOM 0 HH11 ARG A 29 28.740 15.201 22.527 1.00 33.34 H new ATOM 0 HH12 ARG A 29 30.394 14.587 22.441 1.00 33.34 H new ATOM 0 HH21 ARG A 29 29.385 11.174 22.384 1.00 52.22 H new ATOM 0 HH22 ARG A 29 30.755 12.289 22.359 1.00 52.22 H new ATOM 445 N GLY A 30 25.022 15.367 26.742 1.00 75.22 N ATOM 446 CA GLY A 30 25.078 16.643 27.435 1.00 61.32 C ATOM 447 C GLY A 30 24.617 16.499 28.887 1.00 54.15 C ATOM 448 O GLY A 30 25.151 17.155 29.779 1.00 22.13 O ATOM 0 H GLY A 30 24.266 15.284 26.062 1.00 75.22 H new ATOM 0 HA2 GLY A 30 26.097 17.030 27.410 1.00 61.32 H new ATOM 0 HA3 GLY A 30 24.448 17.369 26.920 1.00 61.32 H new ATOM 452 N PHE A 31 23.629 15.637 29.077 1.00 14.23 N ATOM 453 CA PHE A 31 23.089 15.399 30.405 1.00 1.14 C ATOM 454 C PHE A 31 23.994 14.459 31.204 1.00 33.32 C ATOM 455 O PHE A 31 24.033 14.524 32.432 1.00 45.11 O ATOM 456 CB PHE A 31 21.722 14.738 30.221 1.00 71.23 C ATOM 457 CG PHE A 31 21.428 13.625 31.229 1.00 71.23 C ATOM 458 CD1 PHE A 31 20.886 13.929 32.439 1.00 64.13 C ATOM 459 CD2 PHE A 31 21.708 12.332 30.915 1.00 61.42 C ATOM 460 CE1 PHE A 31 20.614 12.896 33.374 1.00 14.12 C ATOM 461 CE2 PHE A 31 21.435 11.299 31.850 1.00 23.33 C ATOM 462 CZ PHE A 31 20.894 11.603 33.060 1.00 32.23 C ATOM 0 H PHE A 31 23.188 15.095 28.334 1.00 14.23 H new ATOM 0 HA PHE A 31 23.015 16.340 30.951 1.00 1.14 H new ATOM 0 HB2 PHE A 31 20.947 15.501 30.301 1.00 71.23 H new ATOM 0 HB3 PHE A 31 21.661 14.327 29.213 1.00 71.23 H new ATOM 0 HD1 PHE A 31 20.663 14.956 32.688 1.00 64.13 H new ATOM 0 HD2 PHE A 31 22.138 12.091 29.954 1.00 61.42 H new ATOM 0 HE1 PHE A 31 20.184 13.137 34.335 1.00 14.12 H new ATOM 0 HE2 PHE A 31 21.657 10.272 31.600 1.00 23.33 H new ATOM 0 HZ PHE A 31 20.687 10.817 33.772 1.00 32.23 H new ATOM 472 N ILE A 32 24.698 13.606 30.475 1.00 71.40 N ATOM 473 CA ILE A 32 25.599 12.653 31.100 1.00 25.13 C ATOM 474 C ILE A 32 26.617 13.408 31.958 1.00 64.33 C ATOM 475 O ILE A 32 26.936 12.983 33.068 1.00 55.45 O ATOM 476 CB ILE A 32 26.236 11.746 30.045 1.00 22.14 C ATOM 477 CG1 ILE A 32 26.304 10.298 30.536 1.00 43.30 C ATOM 478 CG2 ILE A 32 27.609 12.274 29.625 1.00 23.00 C ATOM 479 CD1 ILE A 32 26.002 9.319 29.400 1.00 41.44 C ATOM 0 H ILE A 32 24.663 13.555 29.457 1.00 71.40 H new ATOM 0 HA ILE A 32 25.049 11.989 31.767 1.00 25.13 H new ATOM 0 HB ILE A 32 25.602 11.756 29.158 1.00 22.14 H new ATOM 0 HG12 ILE A 32 27.295 10.094 30.943 1.00 43.30 H new ATOM 0 HG13 ILE A 32 25.590 10.151 31.347 1.00 43.30 H new ATOM 0 HG21 ILE A 32 28.040 11.611 28.875 1.00 23.00 H new ATOM 0 HG22 ILE A 32 27.502 13.275 29.206 1.00 23.00 H new ATOM 0 HG23 ILE A 32 28.265 12.313 30.494 1.00 23.00 H new ATOM 0 HD11 ILE A 32 26.057 8.297 29.776 1.00 41.44 H new ATOM 0 HD12 ILE A 32 25.001 9.510 29.012 1.00 41.44 H new ATOM 0 HD13 ILE A 32 26.732 9.452 28.602 1.00 41.44 H new ATOM 491 N HIS A 33 27.100 14.514 31.410 1.00 30.44 N ATOM 492 CA HIS A 33 28.075 15.331 32.111 1.00 3.42 C ATOM 493 C HIS A 33 27.358 16.244 33.108 1.00 2.10 C ATOM 494 O HIS A 33 27.991 16.830 33.986 1.00 72.44 O ATOM 495 CB HIS A 33 28.948 16.105 31.121 1.00 72.14 C ATOM 496 CG HIS A 33 28.214 17.195 30.377 1.00 11.31 C ATOM 497 ND1 HIS A 33 27.959 18.439 30.929 1.00 22.42 N ATOM 498 CD2 HIS A 33 27.684 17.216 29.120 1.00 3.23 C ATOM 499 CE1 HIS A 33 27.305 19.166 30.037 1.00 55.45 C ATOM 500 NE2 HIS A 33 27.135 18.407 28.916 1.00 34.13 N ATOM 0 H HIS A 33 26.834 14.863 30.489 1.00 30.44 H new ATOM 0 HA HIS A 33 28.750 14.690 32.678 1.00 3.42 H new ATOM 0 HB2 HIS A 33 29.786 16.548 31.660 1.00 72.14 H new ATOM 0 HB3 HIS A 33 29.368 15.405 30.398 1.00 72.14 H new ATOM 0 HD1 HIS A 33 28.229 18.743 31.864 1.00 22.42 H new ATOM 0 HD2 HIS A 33 27.707 16.402 28.411 1.00 3.23 H new ATOM 0 HE1 HIS A 33 26.965 20.182 30.173 1.00 55.45 H new ATOM 508 N GLY A 34 26.047 16.337 32.939 1.00 23.23 N ATOM 509 CA GLY A 34 25.237 17.168 33.813 1.00 2.22 C ATOM 510 C GLY A 34 24.701 16.360 34.997 1.00 43.31 C ATOM 511 O GLY A 34 24.037 16.907 35.876 1.00 75.42 O ATOM 0 H GLY A 34 25.526 15.850 32.210 1.00 23.23 H new ATOM 0 HA2 GLY A 34 25.832 18.005 34.179 1.00 2.22 H new ATOM 0 HA3 GLY A 34 24.405 17.591 33.250 1.00 2.22 H new TER 515 GLY A 34