USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=7 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+ 163:sc= -0.161 (180deg=-0.546) USER MOD Single : A 3 HIS : no HD1:sc= -2.87! C(o=-2.9!,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 : amide:sc= -2.06! K(o=-2.1!,f=-1) USER MOD Single : A 13 ASN : amide:sc= -3.04! K(o=-3!,f=-0.26) 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= -0.0962 USER MOD Single : A 26 SER OG : rot 84:sc= 1 USER MOD Single : A 33 HIS : no HE2:sc= -7.43! C(o=-7.4!,f=-8.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 9.267 -0.590 3.300 1.00 33.24 N ATOM 2 CA VAL A 1 8.394 0.547 3.062 1.00 4.33 C ATOM 3 C VAL A 1 7.185 0.094 2.243 1.00 74.13 C ATOM 4 O VAL A 1 7.178 -1.008 1.696 1.00 21.13 O ATOM 5 CB VAL A 1 9.179 1.678 2.394 1.00 23.02 C ATOM 6 CG1 VAL A 1 9.957 2.492 3.430 1.00 11.12 C ATOM 7 CG2 VAL A 1 10.113 1.132 1.312 1.00 3.12 C ATOM 0 H1 VAL A 1 10.206 -0.252 3.593 1.00 33.24 H new ATOM 0 H2 VAL A 1 8.864 -1.186 4.051 1.00 33.24 H new ATOM 0 H3 VAL A 1 9.357 -1.147 2.427 1.00 33.24 H new ATOM 0 HA VAL A 1 8.017 0.943 4.005 1.00 4.33 H new ATOM 0 HB VAL A 1 8.463 2.345 1.914 1.00 23.02 H new ATOM 0 HG11 VAL A 1 10.506 3.289 2.929 1.00 11.12 H new ATOM 0 HG12 VAL A 1 9.262 2.926 4.148 1.00 11.12 H new ATOM 0 HG13 VAL A 1 10.658 1.841 3.952 1.00 11.12 H new ATOM 0 HG21 VAL A 1 10.659 1.956 0.853 1.00 3.12 H new ATOM 0 HG22 VAL A 1 10.820 0.433 1.760 1.00 3.12 H new ATOM 0 HG23 VAL A 1 9.527 0.617 0.551 1.00 3.12 H new ATOM 17 N PHE A 2 6.190 0.967 2.183 1.00 72.02 N ATOM 18 CA PHE A 2 4.977 0.670 1.439 1.00 3.21 C ATOM 19 C PHE A 2 4.220 1.953 1.090 1.00 2.23 C ATOM 20 O PHE A 2 2.991 1.961 1.050 1.00 12.32 O ATOM 21 CB PHE A 2 4.099 -0.196 2.343 1.00 32.54 C ATOM 22 CG PHE A 2 3.671 0.493 3.641 1.00 74.34 C ATOM 23 CD1 PHE A 2 4.584 0.722 4.622 1.00 53.50 C ATOM 24 CD2 PHE A 2 2.377 0.875 3.812 1.00 11.53 C ATOM 25 CE1 PHE A 2 4.186 1.362 5.826 1.00 43.21 C ATOM 26 CE2 PHE A 2 1.980 1.515 5.016 1.00 15.11 C ATOM 27 CZ PHE A 2 2.893 1.745 5.998 1.00 74.05 C ATOM 0 H PHE A 2 6.199 1.880 2.637 1.00 72.02 H new ATOM 0 HA PHE A 2 5.227 0.163 0.507 1.00 3.21 H new ATOM 0 HB2 PHE A 2 3.208 -0.493 1.790 1.00 32.54 H new ATOM 0 HB3 PHE A 2 4.640 -1.110 2.590 1.00 32.54 H new ATOM 0 HD1 PHE A 2 5.611 0.417 4.486 1.00 53.50 H new ATOM 0 HD2 PHE A 2 1.652 0.692 3.033 1.00 11.53 H new ATOM 0 HE1 PHE A 2 4.911 1.544 6.605 1.00 43.21 H new ATOM 0 HE2 PHE A 2 0.953 1.819 5.152 1.00 15.11 H new ATOM 0 HZ PHE A 2 2.591 2.232 6.914 1.00 74.05 H new ATOM 37 N HIS A 3 4.986 3.007 0.847 1.00 71.42 N ATOM 38 CA HIS A 3 4.403 4.292 0.503 1.00 52.33 C ATOM 39 C HIS A 3 5.517 5.297 0.202 1.00 13.11 C ATOM 40 O HIS A 3 5.392 6.113 -0.710 1.00 3.12 O ATOM 41 CB HIS A 3 3.454 4.770 1.603 1.00 11.55 C ATOM 42 CG HIS A 3 3.316 6.272 1.686 1.00 4.11 C ATOM 43 ND1 HIS A 3 2.095 6.918 1.612 1.00 52.23 N ATOM 44 CD2 HIS A 3 4.259 7.246 1.838 1.00 13.35 C ATOM 45 CE1 HIS A 3 2.304 8.222 1.715 1.00 45.34 C ATOM 46 NE2 HIS A 3 3.646 8.424 1.855 1.00 62.35 N ATOM 0 H HIS A 3 6.005 2.997 0.882 1.00 71.42 H new ATOM 0 HA HIS A 3 3.799 4.192 -0.399 1.00 52.33 H new ATOM 0 HB2 HIS A 3 2.469 4.334 1.434 1.00 11.55 H new ATOM 0 HB3 HIS A 3 3.808 4.394 2.563 1.00 11.55 H new ATOM 0 HD2 HIS A 3 5.323 7.086 1.929 1.00 13.35 H new ATOM 0 HE1 HIS A 3 1.545 8.990 1.692 1.00 45.34 H new ATOM 0 HE2 HIS A 3 4.103 9.330 1.956 1.00 62.35 H new ATOM 54 N ALA A 4 6.580 5.205 0.987 1.00 64.13 N ATOM 55 CA ALA A 4 7.716 6.096 0.816 1.00 34.32 C ATOM 56 C ALA A 4 8.442 5.745 -0.484 1.00 5.42 C ATOM 57 O ALA A 4 8.825 6.634 -1.244 1.00 20.50 O ATOM 58 CB ALA A 4 8.629 5.998 2.040 1.00 43.45 C ATOM 0 H ALA A 4 6.679 4.528 1.743 1.00 64.13 H new ATOM 0 HA ALA A 4 7.385 7.132 0.739 1.00 34.32 H new ATOM 0 HB1 ALA A 4 9.481 6.666 1.913 1.00 43.45 H new ATOM 0 HB2 ALA A 4 8.073 6.285 2.933 1.00 43.45 H new ATOM 0 HB3 ALA A 4 8.984 4.973 2.148 1.00 43.45 H new ATOM 64 N TYR A 5 8.611 4.449 -0.699 1.00 40.02 N ATOM 65 CA TYR A 5 9.285 3.970 -1.894 1.00 42.41 C ATOM 66 C TYR A 5 10.607 4.710 -2.112 1.00 14.42 C ATOM 67 O TYR A 5 11.038 5.483 -1.257 1.00 55.12 O ATOM 68 CB TYR A 5 8.344 4.277 -3.061 1.00 3.42 C ATOM 69 CG TYR A 5 7.317 3.178 -3.338 1.00 65.30 C ATOM 70 CD1 TYR A 5 6.346 2.889 -2.402 1.00 33.14 C ATOM 71 CD2 TYR A 5 7.363 2.474 -4.525 1.00 11.33 C ATOM 72 CE1 TYR A 5 5.379 1.854 -2.663 1.00 22.24 C ATOM 73 CE2 TYR A 5 6.396 1.439 -4.786 1.00 4.23 C ATOM 74 CZ TYR A 5 5.452 1.180 -3.842 1.00 3.13 C ATOM 75 OH TYR A 5 4.540 0.202 -4.088 1.00 54.52 O ATOM 0 H TYR A 5 8.293 3.715 -0.066 1.00 40.02 H new ATOM 0 HA TYR A 5 9.510 2.907 -1.807 1.00 42.41 H new ATOM 0 HB2 TYR A 5 7.817 5.209 -2.854 1.00 3.42 H new ATOM 0 HB3 TYR A 5 8.938 4.440 -3.960 1.00 3.42 H new ATOM 0 HD1 TYR A 5 6.311 3.439 -1.473 1.00 33.14 H new ATOM 0 HD2 TYR A 5 8.124 2.699 -5.258 1.00 11.33 H new ATOM 0 HE1 TYR A 5 4.613 1.618 -1.939 1.00 22.24 H new ATOM 0 HE2 TYR A 5 6.420 0.881 -5.710 1.00 4.23 H new ATOM 0 HH TYR A 5 4.713 -0.193 -4.968 1.00 54.52 H new ATOM 85 N SER A 6 11.213 4.448 -3.260 1.00 72.13 N ATOM 86 CA SER A 6 12.476 5.079 -3.601 1.00 43.41 C ATOM 87 C SER A 6 13.399 5.096 -2.381 1.00 30.13 C ATOM 88 O SER A 6 13.354 6.025 -1.576 1.00 52.54 O ATOM 89 CB SER A 6 12.259 6.502 -4.121 1.00 75.42 C ATOM 90 OG SER A 6 11.431 6.525 -5.281 1.00 42.03 O ATOM 0 H SER A 6 10.852 3.807 -3.966 1.00 72.13 H new ATOM 0 HA SER A 6 12.944 4.498 -4.396 1.00 43.41 H new ATOM 0 HB2 SER A 6 11.804 7.109 -3.338 1.00 75.42 H new ATOM 0 HB3 SER A 6 13.223 6.954 -4.354 1.00 75.42 H new ATOM 0 HG SER A 6 11.315 7.450 -5.582 1.00 42.03 H new ATOM 96 N ALA A 7 14.214 4.056 -2.281 1.00 43.42 N ATOM 97 CA ALA A 7 15.146 3.940 -1.173 1.00 23.45 C ATOM 98 C ALA A 7 16.078 5.153 -1.166 1.00 25.24 C ATOM 99 O ALA A 7 16.473 5.631 -0.103 1.00 63.32 O ATOM 100 CB ALA A 7 15.910 2.618 -1.284 1.00 54.41 C ATOM 0 H ALA A 7 14.248 3.286 -2.949 1.00 43.42 H new ATOM 0 HA ALA A 7 14.612 3.929 -0.223 1.00 23.45 H new ATOM 0 HB1 ALA A 7 16.609 2.531 -0.453 1.00 54.41 H new ATOM 0 HB2 ALA A 7 15.205 1.787 -1.254 1.00 54.41 H new ATOM 0 HB3 ALA A 7 16.460 2.593 -2.225 1.00 54.41 H new ATOM 106 N ARG A 8 16.403 5.616 -2.364 1.00 2.34 N ATOM 107 CA ARG A 8 17.282 6.765 -2.509 1.00 35.40 C ATOM 108 C ARG A 8 16.617 8.017 -1.935 1.00 11.43 C ATOM 109 O ARG A 8 17.278 9.033 -1.722 1.00 74.12 O ATOM 110 CB ARG A 8 17.630 7.009 -3.979 1.00 22.35 C ATOM 111 CG ARG A 8 19.013 6.447 -4.315 1.00 30.43 C ATOM 112 CD ARG A 8 18.919 4.983 -4.749 1.00 72.44 C ATOM 113 NE ARG A 8 18.542 4.135 -3.596 1.00 3.41 N ATOM 114 CZ ARG A 8 18.830 2.820 -3.497 1.00 3.22 C ATOM 115 NH1 ARG A 8 19.502 2.190 -4.484 1.00 32.43 N ATOM 116 NH2 ARG A 8 18.445 2.160 -2.421 1.00 23.14 N ATOM 0 H ARG A 8 16.074 5.217 -3.243 1.00 2.34 H new ATOM 0 HA ARG A 8 18.200 6.553 -1.960 1.00 35.40 H new ATOM 0 HB2 ARG A 8 16.879 6.542 -4.617 1.00 22.35 H new ATOM 0 HB3 ARG A 8 17.607 8.078 -4.189 1.00 22.35 H new ATOM 0 HG2 ARG A 8 19.466 7.038 -5.111 1.00 30.43 H new ATOM 0 HG3 ARG A 8 19.665 6.531 -3.445 1.00 30.43 H new ATOM 0 HD2 ARG A 8 18.181 4.878 -5.545 1.00 72.44 H new ATOM 0 HD3 ARG A 8 19.875 4.654 -5.156 1.00 72.44 H new ATOM 0 HE ARG A 8 18.032 4.572 -2.828 1.00 3.41 H new ATOM 0 HH11 ARG A 8 19.796 2.708 -5.312 1.00 32.43 H new ATOM 0 HH12 ARG A 8 19.716 1.196 -4.402 1.00 32.43 H new ATOM 0 HH21 ARG A 8 17.938 2.644 -1.680 1.00 23.14 H new ATOM 0 HH22 ARG A 8 18.655 1.166 -2.330 1.00 23.14 H new ATOM 129 N GLY A 9 15.318 7.904 -1.700 1.00 11.42 N ATOM 130 CA GLY A 9 14.557 9.015 -1.154 1.00 54.43 C ATOM 131 C GLY A 9 14.248 8.794 0.328 1.00 63.51 C ATOM 132 O GLY A 9 14.173 9.748 1.100 1.00 42.44 O ATOM 0 H GLY A 9 14.773 7.060 -1.878 1.00 11.42 H new ATOM 0 HA2 GLY A 9 15.119 9.941 -1.278 1.00 54.43 H new ATOM 0 HA3 GLY A 9 13.626 9.131 -1.710 1.00 54.43 H new ATOM 136 N VAL A 10 14.078 7.528 0.681 1.00 21.00 N ATOM 137 CA VAL A 10 13.780 7.169 2.057 1.00 73.41 C ATOM 138 C VAL A 10 14.997 7.470 2.934 1.00 71.24 C ATOM 139 O VAL A 10 14.873 8.113 3.975 1.00 74.22 O ATOM 140 CB VAL A 10 13.336 5.706 2.131 1.00 5.05 C ATOM 141 CG1 VAL A 10 14.533 4.782 2.366 1.00 31.11 C ATOM 142 CG2 VAL A 10 12.272 5.510 3.213 1.00 52.23 C ATOM 0 H VAL A 10 14.141 6.739 0.038 1.00 21.00 H new ATOM 0 HA VAL A 10 12.951 7.766 2.437 1.00 73.41 H new ATOM 0 HB VAL A 10 12.891 5.442 1.172 1.00 5.05 H new ATOM 0 HG11 VAL A 10 14.191 3.748 2.415 1.00 31.11 H new ATOM 0 HG12 VAL A 10 15.243 4.891 1.546 1.00 31.11 H new ATOM 0 HG13 VAL A 10 15.019 5.048 3.305 1.00 31.11 H new ATOM 0 HG21 VAL A 10 11.974 4.462 3.245 1.00 52.23 H new ATOM 0 HG22 VAL A 10 12.680 5.801 4.181 1.00 52.23 H new ATOM 0 HG23 VAL A 10 11.403 6.128 2.985 1.00 52.23 H new ATOM 152 N ARG A 11 16.146 6.991 2.480 1.00 31.31 N ATOM 153 CA ARG A 11 17.385 7.201 3.210 1.00 35.32 C ATOM 154 C ARG A 11 17.745 8.687 3.227 1.00 0.55 C ATOM 155 O ARG A 11 18.191 9.210 4.248 1.00 60.11 O ATOM 156 CB ARG A 11 18.535 6.411 2.582 1.00 53.32 C ATOM 157 CG ARG A 11 18.791 6.867 1.144 1.00 60.12 C ATOM 158 CD ARG A 11 19.446 5.753 0.324 1.00 3.25 C ATOM 159 NE ARG A 11 20.517 5.106 1.115 1.00 33.23 N ATOM 160 CZ ARG A 11 20.974 3.856 0.890 1.00 70.14 C ATOM 161 NH1 ARG A 11 20.457 3.107 -0.107 1.00 72.33 N ATOM 162 NH2 ARG A 11 21.934 3.377 1.658 1.00 3.14 N ATOM 0 H ARG A 11 16.245 6.458 1.616 1.00 31.31 H new ATOM 0 HA ARG A 11 17.233 6.849 4.230 1.00 35.32 H new ATOM 0 HB2 ARG A 11 19.439 6.544 3.176 1.00 53.32 H new ATOM 0 HB3 ARG A 11 18.299 5.347 2.594 1.00 53.32 H new ATOM 0 HG2 ARG A 11 17.850 7.161 0.679 1.00 60.12 H new ATOM 0 HG3 ARG A 11 19.434 7.747 1.147 1.00 60.12 H new ATOM 0 HD2 ARG A 11 18.698 5.014 0.036 1.00 3.25 H new ATOM 0 HD3 ARG A 11 19.860 6.163 -0.597 1.00 3.25 H new ATOM 0 HE ARG A 11 20.936 5.638 1.878 1.00 33.23 H new ATOM 0 HH11 ARG A 11 19.716 3.485 -0.697 1.00 72.33 H new ATOM 0 HH12 ARG A 11 20.808 2.163 -0.271 1.00 72.33 H new ATOM 0 HH21 ARG A 11 22.320 3.949 2.409 1.00 3.14 H new ATOM 0 HH22 ARG A 11 22.290 2.434 1.501 1.00 3.14 H new ATOM 175 N ASN A 12 17.538 9.327 2.086 1.00 43.12 N ATOM 176 CA ASN A 12 17.836 10.744 1.957 1.00 60.51 C ATOM 177 C ASN A 12 17.006 11.529 2.974 1.00 2.22 C ATOM 178 O ASN A 12 17.358 12.652 3.332 1.00 15.33 O ATOM 179 CB ASN A 12 17.480 11.256 0.560 1.00 45.10 C ATOM 180 CG ASN A 12 18.710 11.262 -0.351 1.00 54.31 C ATOM 181 OD1 ASN A 12 19.150 12.292 -0.836 1.00 73.43 O ATOM 182 ND2 ASN A 12 19.237 10.059 -0.556 1.00 23.33 N ATOM 0 H ASN A 12 17.167 8.891 1.242 1.00 43.12 H new ATOM 0 HA ASN A 12 18.903 10.882 2.131 1.00 60.51 H new ATOM 0 HB2 ASN A 12 16.704 10.627 0.125 1.00 45.10 H new ATOM 0 HB3 ASN A 12 17.071 12.264 0.631 1.00 45.10 H new ATOM 0 HD21 ASN A 12 20.060 9.957 -1.150 1.00 23.33 H new ATOM 0 HD22 ASN A 12 18.819 9.238 -0.119 1.00 23.33 H new ATOM 189 N ASN A 13 15.921 10.908 3.411 1.00 32.40 N ATOM 190 CA ASN A 13 15.038 11.535 4.380 1.00 21.41 C ATOM 191 C ASN A 13 15.491 11.161 5.793 1.00 60.21 C ATOM 192 O ASN A 13 15.102 11.807 6.765 1.00 73.44 O ATOM 193 CB ASN A 13 13.596 11.054 4.203 1.00 3.43 C ATOM 194 CG ASN A 13 12.890 11.836 3.094 1.00 42.04 C ATOM 195 OD1 ASN A 13 11.706 12.124 3.158 1.00 5.55 O ATOM 196 ND2 ASN A 13 13.680 12.161 2.074 1.00 1.44 N ATOM 0 H ASN A 13 15.633 9.976 3.112 1.00 32.40 H new ATOM 0 HA ASN A 13 15.080 12.613 4.227 1.00 21.41 H new ATOM 0 HB2 ASN A 13 13.590 9.991 3.963 1.00 3.43 H new ATOM 0 HB3 ASN A 13 13.052 11.173 5.140 1.00 3.43 H new ATOM 0 HD21 ASN A 13 13.303 12.682 1.283 1.00 1.44 H new ATOM 0 HD22 ASN A 13 14.663 11.889 2.083 1.00 1.44 H new ATOM 203 N TYR A 14 16.307 10.120 5.862 1.00 63.50 N ATOM 204 CA TYR A 14 16.817 9.652 7.140 1.00 44.03 C ATOM 205 C TYR A 14 18.007 10.499 7.598 1.00 34.52 C ATOM 206 O TYR A 14 18.085 10.885 8.763 1.00 5.13 O ATOM 207 CB TYR A 14 17.289 8.216 6.905 1.00 24.32 C ATOM 208 CG TYR A 14 18.791 8.012 7.116 1.00 60.04 C ATOM 209 CD1 TYR A 14 19.351 8.239 8.356 1.00 2.41 C ATOM 210 CD2 TYR A 14 19.586 7.601 6.065 1.00 74.34 C ATOM 211 CE1 TYR A 14 20.765 8.048 8.554 1.00 34.31 C ATOM 212 CE2 TYR A 14 20.999 7.409 6.263 1.00 50.05 C ATOM 213 CZ TYR A 14 21.519 7.642 7.497 1.00 13.05 C ATOM 214 OH TYR A 14 22.854 7.461 7.684 1.00 34.14 O ATOM 0 H TYR A 14 16.628 9.587 5.054 1.00 63.50 H new ATOM 0 HA TYR A 14 16.047 9.718 7.909 1.00 44.03 H new ATOM 0 HB2 TYR A 14 16.745 7.551 7.576 1.00 24.32 H new ATOM 0 HB3 TYR A 14 17.032 7.922 5.887 1.00 24.32 H new ATOM 0 HD1 TYR A 14 18.729 8.560 9.179 1.00 2.41 H new ATOM 0 HD2 TYR A 14 19.148 7.423 5.094 1.00 74.34 H new ATOM 0 HE1 TYR A 14 21.216 8.223 9.519 1.00 34.31 H new ATOM 0 HE2 TYR A 14 21.632 7.087 5.449 1.00 50.05 H new ATOM 0 HH TYR A 14 23.265 7.169 6.844 1.00 34.14 H new ATOM 224 N LYS A 15 18.902 10.762 6.658 1.00 22.30 N ATOM 225 CA LYS A 15 20.084 11.555 6.951 1.00 54.31 C ATOM 226 C LYS A 15 19.655 12.906 7.527 1.00 2.33 C ATOM 227 O LYS A 15 20.448 13.589 8.173 1.00 5.31 O ATOM 228 CB LYS A 15 20.973 11.670 5.711 1.00 20.22 C ATOM 229 CG LYS A 15 20.471 12.772 4.776 1.00 72.20 C ATOM 230 CD LYS A 15 21.089 14.123 5.139 1.00 5.21 C ATOM 231 CE LYS A 15 20.178 15.276 4.712 1.00 22.33 C ATOM 232 NZ LYS A 15 20.778 16.019 3.582 1.00 53.14 N ATOM 0 H LYS A 15 18.833 10.440 5.693 1.00 22.30 H new ATOM 0 HA LYS A 15 20.695 11.064 7.708 1.00 54.31 H new ATOM 0 HB2 LYS A 15 21.998 11.884 6.013 1.00 20.22 H new ATOM 0 HB3 LYS A 15 20.989 10.718 5.181 1.00 20.22 H new ATOM 0 HG2 LYS A 15 20.719 12.520 3.745 1.00 72.20 H new ATOM 0 HG3 LYS A 15 19.385 12.837 4.836 1.00 72.20 H new ATOM 0 HD2 LYS A 15 21.262 14.171 6.214 1.00 5.21 H new ATOM 0 HD3 LYS A 15 22.060 14.224 4.655 1.00 5.21 H new ATOM 0 HE2 LYS A 15 19.202 14.888 4.422 1.00 22.33 H new ATOM 0 HE3 LYS A 15 20.016 15.950 5.553 1.00 22.33 H new ATOM 0 HZ1 LYS A 15 20.147 16.798 3.305 1.00 53.14 H new ATOM 0 HZ2 LYS A 15 21.699 16.406 3.871 1.00 53.14 H new ATOM 0 HZ3 LYS A 15 20.910 15.376 2.775 1.00 53.14 H new ATOM 245 N SER A 16 18.402 13.251 7.273 1.00 15.30 N ATOM 246 CA SER A 16 17.858 14.508 7.759 1.00 41.34 C ATOM 247 C SER A 16 17.612 14.424 9.266 1.00 2.54 C ATOM 248 O SER A 16 18.043 15.297 10.019 1.00 41.12 O ATOM 249 CB SER A 16 16.562 14.867 7.029 1.00 61.43 C ATOM 250 OG SER A 16 15.435 14.844 7.900 1.00 33.50 O ATOM 0 H SER A 16 17.747 12.682 6.737 1.00 15.30 H new ATOM 0 HA SER A 16 18.585 15.295 7.559 1.00 41.34 H new ATOM 0 HB2 SER A 16 16.658 15.858 6.586 1.00 61.43 H new ATOM 0 HB3 SER A 16 16.401 14.166 6.210 1.00 61.43 H new ATOM 0 HG SER A 16 14.628 15.080 7.397 1.00 33.50 H new ATOM 256 N ALA A 17 16.920 13.366 9.663 1.00 45.31 N ATOM 257 CA ALA A 17 16.612 13.157 11.067 1.00 1.13 C ATOM 258 C ALA A 17 17.913 12.952 11.846 1.00 63.24 C ATOM 259 O ALA A 17 17.920 12.998 13.075 1.00 55.33 O ATOM 260 CB ALA A 17 15.655 11.972 11.209 1.00 71.11 C ATOM 0 H ALA A 17 16.564 12.644 9.036 1.00 45.31 H new ATOM 0 HA ALA A 17 16.113 14.032 11.484 1.00 1.13 H new ATOM 0 HB1 ALA A 17 15.424 11.815 12.263 1.00 71.11 H new ATOM 0 HB2 ALA A 17 14.735 12.180 10.663 1.00 71.11 H new ATOM 0 HB3 ALA A 17 16.123 11.075 10.803 1.00 71.11 H new ATOM 266 N VAL A 18 18.984 12.729 11.098 1.00 51.14 N ATOM 267 CA VAL A 18 20.288 12.517 11.702 1.00 21.40 C ATOM 268 C VAL A 18 20.867 13.863 12.142 1.00 61.22 C ATOM 269 O VAL A 18 21.613 13.933 13.118 1.00 74.13 O ATOM 270 CB VAL A 18 21.199 11.763 10.730 1.00 34.04 C ATOM 271 CG1 VAL A 18 22.673 12.038 11.035 1.00 55.22 C ATOM 272 CG2 VAL A 18 20.904 10.262 10.756 1.00 64.32 C ATOM 0 H VAL A 18 18.975 12.691 10.079 1.00 51.14 H new ATOM 0 HA VAL A 18 20.199 11.895 12.593 1.00 21.40 H new ATOM 0 HB VAL A 18 20.992 12.128 9.724 1.00 34.04 H new ATOM 0 HG11 VAL A 18 23.299 11.490 10.330 1.00 55.22 H new ATOM 0 HG12 VAL A 18 22.871 13.106 10.942 1.00 55.22 H new ATOM 0 HG13 VAL A 18 22.901 11.714 12.050 1.00 55.22 H new ATOM 0 HG21 VAL A 18 21.565 9.749 10.057 1.00 64.32 H new ATOM 0 HG22 VAL A 18 21.070 9.876 11.762 1.00 64.32 H new ATOM 0 HG23 VAL A 18 19.867 10.090 10.468 1.00 64.32 H new ATOM 282 N GLY A 19 20.502 14.898 11.400 1.00 10.45 N ATOM 283 CA GLY A 19 20.976 16.239 11.702 1.00 72.43 C ATOM 284 C GLY A 19 20.656 16.621 13.148 1.00 11.12 C ATOM 285 O GLY A 19 21.555 16.947 13.921 1.00 23.24 O ATOM 0 H GLY A 19 19.884 14.836 10.591 1.00 10.45 H new ATOM 0 HA2 GLY A 19 22.052 16.294 11.537 1.00 72.43 H new ATOM 0 HA3 GLY A 19 20.513 16.954 11.022 1.00 72.43 H new ATOM 289 N PRO A 20 19.338 16.567 13.479 1.00 53.53 N ATOM 290 CA PRO A 20 18.888 16.904 14.819 1.00 51.44 C ATOM 291 C PRO A 20 19.217 15.783 15.806 1.00 74.42 C ATOM 292 O PRO A 20 19.358 16.026 17.003 1.00 10.11 O ATOM 293 CB PRO A 20 17.395 17.156 14.681 1.00 62.02 C ATOM 294 CG PRO A 20 16.981 16.502 13.373 1.00 62.52 C ATOM 295 CD PRO A 20 18.245 16.186 12.589 1.00 12.21 C ATOM 0 HA PRO A 20 19.391 17.783 15.223 1.00 51.44 H new ATOM 0 HB2 PRO A 20 16.848 16.729 15.521 1.00 62.02 H new ATOM 0 HB3 PRO A 20 17.179 18.224 14.669 1.00 62.02 H new ATOM 0 HG2 PRO A 20 16.413 15.592 13.564 1.00 62.52 H new ATOM 0 HG3 PRO A 20 16.334 17.167 12.802 1.00 62.52 H new ATOM 0 HD2 PRO A 20 18.296 15.129 12.329 1.00 12.21 H new ATOM 0 HD3 PRO A 20 18.282 16.746 11.654 1.00 12.21 H new ATOM 303 N ALA A 21 19.329 14.578 15.267 1.00 71.53 N ATOM 304 CA ALA A 21 19.639 13.417 16.085 1.00 15.51 C ATOM 305 C ALA A 21 20.901 13.698 16.902 1.00 22.34 C ATOM 306 O ALA A 21 21.106 13.102 17.959 1.00 62.33 O ATOM 307 CB ALA A 21 19.785 12.185 15.190 1.00 50.41 C ATOM 0 H ALA A 21 19.211 14.380 14.273 1.00 71.53 H new ATOM 0 HA ALA A 21 18.830 13.214 16.787 1.00 15.51 H new ATOM 0 HB1 ALA A 21 20.017 11.315 15.804 1.00 50.41 H new ATOM 0 HB2 ALA A 21 18.852 12.012 14.654 1.00 50.41 H new ATOM 0 HB3 ALA A 21 20.590 12.349 14.474 1.00 50.41 H new ATOM 313 N ASP A 22 21.715 14.605 16.383 1.00 53.13 N ATOM 314 CA ASP A 22 22.952 14.972 17.051 1.00 33.31 C ATOM 315 C ASP A 22 22.627 15.779 18.310 1.00 74.35 C ATOM 316 O ASP A 22 23.326 15.675 19.316 1.00 61.21 O ATOM 317 CB ASP A 22 23.830 15.839 16.147 1.00 21.21 C ATOM 318 CG ASP A 22 25.331 15.554 16.238 1.00 53.31 C ATOM 319 OD1 ASP A 22 26.161 16.358 15.789 1.00 64.25 O ATOM 320 OD2 ASP A 22 25.641 14.438 16.806 1.00 14.40 O ATOM 0 H ASP A 22 21.542 15.097 15.507 1.00 53.13 H new ATOM 0 HA ASP A 22 23.486 14.055 17.300 1.00 33.31 H new ATOM 0 HB2 ASP A 22 23.511 15.700 15.114 1.00 21.21 H new ATOM 0 HB3 ASP A 22 23.658 16.886 16.395 1.00 21.21 H new ATOM 326 N TRP A 23 21.565 16.565 18.212 1.00 53.03 N ATOM 327 CA TRP A 23 21.138 17.389 19.330 1.00 43.43 C ATOM 328 C TRP A 23 20.531 16.470 20.391 1.00 72.43 C ATOM 329 O TRP A 23 20.906 16.533 21.560 1.00 31.25 O ATOM 330 CB TRP A 23 20.176 18.485 18.867 1.00 4.51 C ATOM 331 CG TRP A 23 18.707 18.060 18.856 1.00 71.33 C ATOM 332 CD1 TRP A 23 17.895 17.926 17.798 1.00 31.32 C ATOM 333 CD2 TRP A 23 17.903 17.715 20.004 1.00 54.45 C ATOM 334 NE1 TRP A 23 16.631 17.522 18.179 1.00 62.13 N ATOM 335 CE2 TRP A 23 16.636 17.390 19.562 1.00 22.14 C ATOM 336 CE3 TRP A 23 18.234 17.680 21.369 1.00 24.13 C ATOM 337 CZ2 TRP A 23 15.600 17.006 20.422 1.00 21.11 C ATOM 338 CZ3 TRP A 23 17.188 17.294 22.216 1.00 53.34 C ATOM 339 CH2 TRP A 23 15.907 16.964 21.787 1.00 24.33 C ATOM 0 H TRP A 23 20.987 16.649 17.375 1.00 53.03 H new ATOM 0 HA TRP A 23 21.987 17.913 19.769 1.00 43.43 H new ATOM 0 HB2 TRP A 23 20.288 19.351 19.519 1.00 4.51 H new ATOM 0 HB3 TRP A 23 20.459 18.802 17.863 1.00 4.51 H new ATOM 0 HD1 TRP A 23 18.192 18.111 16.776 1.00 31.32 H new ATOM 0 HE1 TRP A 23 15.839 17.352 17.559 1.00 62.13 H new ATOM 0 HE3 TRP A 23 19.218 17.931 21.736 1.00 24.13 H new ATOM 0 HZ2 TRP A 23 14.617 16.756 20.052 1.00 21.11 H new ATOM 0 HZ3 TRP A 23 17.390 17.249 23.276 1.00 53.34 H new ATOM 0 HH2 TRP A 23 15.152 16.677 22.504 1.00 24.33 H new ATOM 350 N VAL A 24 19.603 15.636 19.944 1.00 13.22 N ATOM 351 CA VAL A 24 18.940 14.705 20.841 1.00 74.43 C ATOM 352 C VAL A 24 19.990 13.833 21.532 1.00 42.12 C ATOM 353 O VAL A 24 19.997 13.716 22.756 1.00 12.02 O ATOM 354 CB VAL A 24 17.899 13.889 20.071 1.00 35.03 C ATOM 355 CG1 VAL A 24 18.338 12.430 19.934 1.00 73.13 C ATOM 356 CG2 VAL A 24 16.524 13.988 20.736 1.00 21.32 C ATOM 0 H VAL A 24 19.295 15.586 18.973 1.00 13.22 H new ATOM 0 HA VAL A 24 18.401 15.244 21.620 1.00 74.43 H new ATOM 0 HB VAL A 24 17.818 14.310 19.069 1.00 35.03 H new ATOM 0 HG11 VAL A 24 17.581 11.872 19.383 1.00 73.13 H new ATOM 0 HG12 VAL A 24 19.285 12.384 19.397 1.00 73.13 H new ATOM 0 HG13 VAL A 24 18.461 11.993 20.925 1.00 73.13 H new ATOM 0 HG21 VAL A 24 15.803 13.399 20.169 1.00 21.32 H new ATOM 0 HG22 VAL A 24 16.584 13.605 21.755 1.00 21.32 H new ATOM 0 HG23 VAL A 24 16.205 15.030 20.758 1.00 21.32 H new ATOM 366 N ILE A 25 20.853 13.244 20.717 1.00 71.11 N ATOM 367 CA ILE A 25 21.906 12.387 21.235 1.00 73.44 C ATOM 368 C ILE A 25 22.868 13.222 22.081 1.00 13.34 C ATOM 369 O ILE A 25 23.424 12.731 23.062 1.00 22.21 O ATOM 370 CB ILE A 25 22.589 11.629 20.094 1.00 2.42 C ATOM 371 CG1 ILE A 25 22.973 10.213 20.529 1.00 51.42 C ATOM 372 CG2 ILE A 25 23.792 12.411 19.560 1.00 35.34 C ATOM 373 CD1 ILE A 25 21.844 9.224 20.231 1.00 24.14 C ATOM 0 H ILE A 25 20.845 13.343 19.702 1.00 71.11 H new ATOM 0 HA ILE A 25 21.488 11.623 21.890 1.00 73.44 H new ATOM 0 HB ILE A 25 21.878 11.532 19.274 1.00 2.42 H new ATOM 0 HG12 ILE A 25 23.880 9.902 20.010 1.00 51.42 H new ATOM 0 HG13 ILE A 25 23.197 10.204 21.596 1.00 51.42 H new ATOM 0 HG21 ILE A 25 24.260 11.851 18.750 1.00 35.34 H new ATOM 0 HG22 ILE A 25 23.460 13.380 19.187 1.00 35.34 H new ATOM 0 HG23 ILE A 25 24.514 12.560 20.362 1.00 35.34 H new ATOM 0 HD11 ILE A 25 22.142 8.225 20.549 1.00 24.14 H new ATOM 0 HD12 ILE A 25 20.946 9.524 20.770 1.00 24.14 H new ATOM 0 HD13 ILE A 25 21.639 9.217 19.160 1.00 24.14 H new ATOM 385 N SER A 26 23.034 14.471 21.672 1.00 50.23 N ATOM 386 CA SER A 26 23.919 15.380 22.381 1.00 61.25 C ATOM 387 C SER A 26 23.343 15.700 23.761 1.00 4.24 C ATOM 388 O SER A 26 24.087 15.834 24.732 1.00 32.01 O ATOM 389 CB SER A 26 24.138 16.668 21.585 1.00 40.02 C ATOM 390 OG SER A 26 25.162 16.522 20.604 1.00 13.31 O ATOM 0 H SER A 26 22.571 14.875 20.858 1.00 50.23 H new ATOM 0 HA SER A 26 24.886 14.891 22.502 1.00 61.25 H new ATOM 0 HB2 SER A 26 23.207 16.955 21.097 1.00 40.02 H new ATOM 0 HB3 SER A 26 24.402 17.476 22.268 1.00 40.02 H new ATOM 0 HG SER A 26 24.782 16.128 19.791 1.00 13.31 H new ATOM 396 N ALA A 27 22.024 15.814 23.805 1.00 1.12 N ATOM 397 CA ALA A 27 21.340 16.116 25.051 1.00 10.30 C ATOM 398 C ALA A 27 21.418 14.902 25.978 1.00 23.04 C ATOM 399 O ALA A 27 21.467 15.050 27.198 1.00 2.35 O ATOM 400 CB ALA A 27 19.898 16.531 24.754 1.00 54.10 C ATOM 0 H ALA A 27 21.410 15.703 22.998 1.00 1.12 H new ATOM 0 HA ALA A 27 21.821 16.951 25.560 1.00 10.30 H new ATOM 0 HB1 ALA A 27 19.385 16.758 25.689 1.00 54.10 H new ATOM 0 HB2 ALA A 27 19.898 17.415 24.116 1.00 54.10 H new ATOM 0 HB3 ALA A 27 19.382 15.717 24.245 1.00 54.10 H new ATOM 406 N VAL A 28 21.428 13.728 25.364 1.00 13.12 N ATOM 407 CA VAL A 28 21.499 12.489 26.119 1.00 22.24 C ATOM 408 C VAL A 28 22.882 12.368 26.763 1.00 12.14 C ATOM 409 O VAL A 28 22.992 12.158 27.970 1.00 22.32 O ATOM 410 CB VAL A 28 21.156 11.304 25.214 1.00 33.15 C ATOM 411 CG1 VAL A 28 21.311 9.979 25.963 1.00 23.14 C ATOM 412 CG2 VAL A 28 19.746 11.445 24.637 1.00 12.54 C ATOM 0 H VAL A 28 21.388 13.609 24.352 1.00 13.12 H new ATOM 0 HA VAL A 28 20.764 12.490 26.924 1.00 22.24 H new ATOM 0 HB VAL A 28 21.860 11.303 24.382 1.00 33.15 H new ATOM 0 HG11 VAL A 28 21.061 9.153 25.297 1.00 23.14 H new ATOM 0 HG12 VAL A 28 22.341 9.872 26.303 1.00 23.14 H new ATOM 0 HG13 VAL A 28 20.642 9.967 26.823 1.00 23.14 H new ATOM 0 HG21 VAL A 28 19.527 10.590 23.997 1.00 12.54 H new ATOM 0 HG22 VAL A 28 19.022 11.484 25.451 1.00 12.54 H new ATOM 0 HG23 VAL A 28 19.683 12.362 24.051 1.00 12.54 H new ATOM 422 N ARG A 29 23.902 12.507 25.929 1.00 31.54 N ATOM 423 CA ARG A 29 25.273 12.416 26.402 1.00 31.42 C ATOM 424 C ARG A 29 25.627 13.644 27.243 1.00 70.11 C ATOM 425 O ARG A 29 26.496 13.577 28.111 1.00 70.01 O ATOM 426 CB ARG A 29 26.253 12.307 25.232 1.00 11.13 C ATOM 427 CG ARG A 29 26.145 13.525 24.312 1.00 23.22 C ATOM 428 CD ARG A 29 26.449 13.144 22.862 1.00 54.44 C ATOM 429 NE ARG A 29 27.289 11.927 22.823 1.00 44.12 N ATOM 430 CZ ARG A 29 28.639 11.938 22.849 1.00 1.30 C ATOM 431 NH1 ARG A 29 29.313 13.106 22.914 1.00 5.03 N ATOM 432 NH2 ARG A 29 29.290 10.790 22.810 1.00 54.43 N ATOM 0 H ARG A 29 23.807 12.682 24.929 1.00 31.54 H new ATOM 0 HA ARG A 29 25.354 11.517 27.014 1.00 31.42 H new ATOM 0 HB2 ARG A 29 27.271 12.223 25.612 1.00 11.13 H new ATOM 0 HB3 ARG A 29 26.048 11.399 24.665 1.00 11.13 H new ATOM 0 HG2 ARG A 29 25.143 13.948 24.378 1.00 23.22 H new ATOM 0 HG3 ARG A 29 26.839 14.298 24.642 1.00 23.22 H new ATOM 0 HD2 ARG A 29 25.519 12.971 22.320 1.00 54.44 H new ATOM 0 HD3 ARG A 29 26.961 13.966 22.361 1.00 54.44 H new ATOM 0 HE ARG A 29 26.819 11.023 22.773 1.00 44.12 H new ATOM 0 HH11 ARG A 29 28.802 13.988 22.944 1.00 5.03 H new ATOM 0 HH12 ARG A 29 30.333 13.106 22.933 1.00 5.03 H new ATOM 0 HH21 ARG A 29 28.773 9.912 22.761 1.00 54.43 H new ATOM 0 HH22 ARG A 29 30.310 10.781 22.829 1.00 54.43 H new ATOM 445 N GLY A 30 24.936 14.737 26.956 1.00 53.21 N ATOM 446 CA GLY A 30 25.166 15.979 27.675 1.00 63.32 C ATOM 447 C GLY A 30 24.607 15.901 29.097 1.00 61.11 C ATOM 448 O GLY A 30 25.194 16.449 30.029 1.00 35.31 O ATOM 0 H GLY A 30 24.216 14.789 26.235 1.00 53.21 H new ATOM 0 HA2 GLY A 30 26.235 16.190 27.712 1.00 63.32 H new ATOM 0 HA3 GLY A 30 24.697 16.805 27.141 1.00 63.32 H new ATOM 452 N PHE A 31 23.480 15.216 29.218 1.00 35.15 N ATOM 453 CA PHE A 31 22.835 15.059 30.511 1.00 14.41 C ATOM 454 C PHE A 31 23.523 13.972 31.339 1.00 12.32 C ATOM 455 O PHE A 31 23.505 14.018 32.568 1.00 15.22 O ATOM 456 CB PHE A 31 21.388 14.640 30.241 1.00 23.35 C ATOM 457 CG PHE A 31 20.856 13.582 31.211 1.00 2.40 C ATOM 458 CD1 PHE A 31 20.305 13.962 32.395 1.00 32.40 C ATOM 459 CD2 PHE A 31 20.935 12.263 30.889 1.00 54.41 C ATOM 460 CE1 PHE A 31 19.811 12.980 33.295 1.00 40.42 C ATOM 461 CE2 PHE A 31 20.441 11.282 31.789 1.00 51.22 C ATOM 462 CZ PHE A 31 19.889 11.661 32.973 1.00 45.42 C ATOM 0 H PHE A 31 22.997 14.763 28.442 1.00 35.15 H new ATOM 0 HA PHE A 31 22.890 15.993 31.070 1.00 14.41 H new ATOM 0 HB2 PHE A 31 20.749 15.521 30.294 1.00 23.35 H new ATOM 0 HB3 PHE A 31 21.316 14.255 29.224 1.00 23.35 H new ATOM 0 HD1 PHE A 31 20.243 15.009 32.651 1.00 32.40 H new ATOM 0 HD2 PHE A 31 21.373 11.962 29.949 1.00 54.41 H new ATOM 0 HE1 PHE A 31 19.373 13.281 34.235 1.00 40.42 H new ATOM 0 HE2 PHE A 31 20.504 10.235 31.533 1.00 51.22 H new ATOM 0 HZ PHE A 31 19.513 10.915 33.657 1.00 45.42 H new ATOM 472 N ILE A 32 24.113 13.020 30.632 1.00 24.25 N ATOM 473 CA ILE A 32 24.806 11.923 31.287 1.00 62.12 C ATOM 474 C ILE A 32 25.887 12.487 32.211 1.00 0.12 C ATOM 475 O ILE A 32 26.067 12.005 33.328 1.00 23.42 O ATOM 476 CB ILE A 32 25.339 10.932 30.250 1.00 24.34 C ATOM 477 CG1 ILE A 32 25.136 9.489 30.717 1.00 62.44 C ATOM 478 CG2 ILE A 32 26.803 11.225 29.914 1.00 71.33 C ATOM 479 CD1 ILE A 32 24.733 8.587 29.548 1.00 21.43 C ATOM 0 H ILE A 32 24.126 12.985 29.613 1.00 24.25 H new ATOM 0 HA ILE A 32 24.117 11.356 31.912 1.00 62.12 H new ATOM 0 HB ILE A 32 24.766 11.057 29.331 1.00 24.34 H new ATOM 0 HG12 ILE A 32 26.055 9.116 31.169 1.00 62.44 H new ATOM 0 HG13 ILE A 32 24.366 9.457 31.488 1.00 62.44 H new ATOM 0 HG21 ILE A 32 27.157 10.507 29.175 1.00 71.33 H new ATOM 0 HG22 ILE A 32 26.889 12.234 29.510 1.00 71.33 H new ATOM 0 HG23 ILE A 32 27.407 11.144 30.818 1.00 71.33 H new ATOM 0 HD11 ILE A 32 24.595 7.567 29.906 1.00 21.43 H new ATOM 0 HD12 ILE A 32 23.801 8.949 29.114 1.00 21.43 H new ATOM 0 HD13 ILE A 32 25.516 8.602 28.790 1.00 21.43 H new ATOM 491 N HIS A 33 26.578 13.501 31.711 1.00 30.02 N ATOM 492 CA HIS A 33 27.636 14.136 32.478 1.00 22.02 C ATOM 493 C HIS A 33 27.028 15.147 33.453 1.00 61.43 C ATOM 494 O HIS A 33 27.700 15.609 34.374 1.00 62.45 O ATOM 495 CB HIS A 33 28.680 14.761 31.550 1.00 14.02 C ATOM 496 CG HIS A 33 28.181 15.967 30.790 1.00 63.23 C ATOM 497 ND1 HIS A 33 28.108 17.230 31.351 1.00 32.43 N ATOM 498 CD2 HIS A 33 27.734 16.089 29.507 1.00 50.20 C ATOM 499 CE1 HIS A 33 27.635 18.066 30.439 1.00 1.12 C ATOM 500 NE2 HIS A 33 27.404 17.357 29.297 1.00 54.40 N ATOM 0 H HIS A 33 26.426 13.898 30.784 1.00 30.02 H new ATOM 0 HA HIS A 33 28.162 13.386 33.068 1.00 22.02 H new ATOM 0 HB2 HIS A 33 29.549 15.050 32.140 1.00 14.02 H new ATOM 0 HB3 HIS A 33 29.015 14.008 30.837 1.00 14.02 H new ATOM 0 HD1 HIS A 33 28.373 17.475 32.305 1.00 32.43 H new ATOM 0 HD2 HIS A 33 27.661 15.289 28.785 1.00 50.20 H new ATOM 0 HE1 HIS A 33 27.463 19.123 30.576 1.00 1.12 H new ATOM 508 N GLY A 34 25.763 15.460 33.217 1.00 53.34 N ATOM 509 CA GLY A 34 25.056 16.408 34.062 1.00 62.31 C ATOM 510 C GLY A 34 24.077 15.689 34.992 1.00 71.40 C ATOM 511 O GLY A 34 24.248 15.703 36.210 1.00 52.01 O ATOM 0 H GLY A 34 25.209 15.074 32.453 1.00 53.34 H new ATOM 0 HA2 GLY A 34 25.772 16.978 34.653 1.00 62.31 H new ATOM 0 HA3 GLY A 34 24.515 17.122 33.441 1.00 62.31 H new TER 515 GLY A 34