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+ -160:sc= -0.144 (180deg=-1.19) USER MOD Single : A 3 HIS : no HD1:sc= -2.85! K(o=-2.8!,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= -1.66! K(o=-1.7!,f=-0.9) USER MOD Single : A 13 ASN : amide:sc= -5.41! C(o=-5.4!,f=-6.4!) 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= -7.57! C(o=-7.6!,f=-8!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 9.444 1.707 1.475 1.00 40.12 N ATOM 2 CA VAL A 1 8.177 1.380 2.106 1.00 12.34 C ATOM 3 C VAL A 1 7.142 1.056 1.027 1.00 45.14 C ATOM 4 O VAL A 1 7.420 1.190 -0.164 1.00 61.02 O ATOM 5 CB VAL A 1 7.742 2.522 3.028 1.00 74.42 C ATOM 6 CG1 VAL A 1 6.711 2.038 4.050 1.00 4.14 C ATOM 7 CG2 VAL A 1 8.948 3.156 3.723 1.00 63.34 C ATOM 0 H1 VAL A 1 10.214 1.596 2.165 1.00 40.12 H new ATOM 0 H2 VAL A 1 9.606 1.069 0.670 1.00 40.12 H new ATOM 0 H3 VAL A 1 9.420 2.691 1.138 1.00 40.12 H new ATOM 0 HA VAL A 1 8.280 0.494 2.733 1.00 12.34 H new ATOM 0 HB VAL A 1 7.270 3.288 2.413 1.00 74.42 H new ATOM 0 HG11 VAL A 1 6.418 2.868 4.693 1.00 4.14 H new ATOM 0 HG12 VAL A 1 5.833 1.656 3.529 1.00 4.14 H new ATOM 0 HG13 VAL A 1 7.146 1.244 4.658 1.00 4.14 H new ATOM 0 HG21 VAL A 1 8.611 3.964 4.372 1.00 63.34 H new ATOM 0 HG22 VAL A 1 9.462 2.402 4.320 1.00 63.34 H new ATOM 0 HG23 VAL A 1 9.632 3.554 2.974 1.00 63.34 H new ATOM 17 N PHE A 2 5.971 0.636 1.481 1.00 22.04 N ATOM 18 CA PHE A 2 4.894 0.292 0.569 1.00 31.31 C ATOM 19 C PHE A 2 4.062 1.525 0.212 1.00 3.42 C ATOM 20 O PHE A 2 2.838 1.449 0.125 1.00 13.12 O ATOM 21 CB PHE A 2 4.001 -0.719 1.292 1.00 1.43 C ATOM 22 CG PHE A 2 3.755 -2.007 0.505 1.00 61.22 C ATOM 23 CD1 PHE A 2 3.239 -1.948 -0.752 1.00 62.01 C ATOM 24 CD2 PHE A 2 4.052 -3.212 1.062 1.00 44.21 C ATOM 25 CE1 PHE A 2 3.011 -3.144 -1.483 1.00 0.10 C ATOM 26 CE2 PHE A 2 3.824 -4.408 0.331 1.00 2.40 C ATOM 27 CZ PHE A 2 3.308 -4.349 -0.926 1.00 3.51 C ATOM 0 H PHE A 2 5.744 0.526 2.469 1.00 22.04 H new ATOM 0 HA PHE A 2 5.305 -0.115 -0.355 1.00 31.31 H new ATOM 0 HB2 PHE A 2 4.457 -0.972 2.249 1.00 1.43 H new ATOM 0 HB3 PHE A 2 3.042 -0.250 1.510 1.00 1.43 H new ATOM 0 HD1 PHE A 2 3.003 -0.991 -1.194 1.00 62.01 H new ATOM 0 HD2 PHE A 2 4.461 -3.259 2.060 1.00 44.21 H new ATOM 0 HE1 PHE A 2 2.602 -3.097 -2.481 1.00 0.10 H new ATOM 0 HE2 PHE A 2 4.060 -5.365 0.773 1.00 2.40 H new ATOM 0 HZ PHE A 2 3.134 -5.259 -1.482 1.00 3.51 H new ATOM 37 N HIS A 3 4.761 2.634 0.015 1.00 70.30 N ATOM 38 CA HIS A 3 4.102 3.882 -0.331 1.00 5.04 C ATOM 39 C HIS A 3 5.154 4.968 -0.570 1.00 73.54 C ATOM 40 O HIS A 3 5.008 5.789 -1.474 1.00 40.12 O ATOM 41 CB HIS A 3 3.081 4.272 0.740 1.00 61.12 C ATOM 42 CG HIS A 3 2.795 5.753 0.805 1.00 50.20 C ATOM 43 ND1 HIS A 3 1.516 6.274 0.715 1.00 41.44 N ATOM 44 CD2 HIS A 3 3.635 6.818 0.953 1.00 30.55 C ATOM 45 CE1 HIS A 3 1.595 7.594 0.805 1.00 72.23 C ATOM 46 NE2 HIS A 3 2.909 7.929 0.952 1.00 31.52 N ATOM 0 H HIS A 3 5.777 2.694 0.088 1.00 70.30 H new ATOM 0 HA HIS A 3 3.541 3.757 -1.257 1.00 5.04 H new ATOM 0 HB2 HIS A 3 2.149 3.740 0.549 1.00 61.12 H new ATOM 0 HB3 HIS A 3 3.445 3.940 1.712 1.00 61.12 H new ATOM 0 HD2 HIS A 3 4.709 6.766 1.054 1.00 30.55 H new ATOM 0 HE1 HIS A 3 0.765 8.283 0.768 1.00 72.23 H new ATOM 0 HE2 HIS A 3 3.274 8.877 1.046 1.00 31.52 H new ATOM 54 N ALA A 4 6.190 4.936 0.255 1.00 35.30 N ATOM 55 CA ALA A 4 7.265 5.907 0.144 1.00 31.42 C ATOM 56 C ALA A 4 8.191 5.506 -1.006 1.00 1.21 C ATOM 57 O ALA A 4 8.706 6.365 -1.720 1.00 64.33 O ATOM 58 CB ALA A 4 8.004 6.005 1.480 1.00 14.24 C ATOM 0 H ALA A 4 6.308 4.253 1.003 1.00 35.30 H new ATOM 0 HA ALA A 4 6.867 6.896 -0.082 1.00 31.42 H new ATOM 0 HB1 ALA A 4 8.811 6.733 1.397 1.00 14.24 H new ATOM 0 HB2 ALA A 4 7.309 6.320 2.258 1.00 14.24 H new ATOM 0 HB3 ALA A 4 8.420 5.031 1.738 1.00 14.24 H new ATOM 64 N TYR A 5 8.374 4.202 -1.149 1.00 65.10 N ATOM 65 CA TYR A 5 9.230 3.677 -2.200 1.00 54.21 C ATOM 66 C TYR A 5 10.534 4.472 -2.294 1.00 13.00 C ATOM 67 O TYR A 5 10.831 5.288 -1.423 1.00 42.43 O ATOM 68 CB TYR A 5 8.448 3.847 -3.504 1.00 54.41 C ATOM 69 CG TYR A 5 7.650 2.609 -3.918 1.00 24.23 C ATOM 70 CD1 TYR A 5 6.640 2.135 -3.105 1.00 41.32 C ATOM 71 CD2 TYR A 5 7.941 1.965 -5.103 1.00 64.02 C ATOM 72 CE1 TYR A 5 5.890 0.970 -3.494 1.00 73.45 C ATOM 73 CE2 TYR A 5 7.191 0.799 -5.492 1.00 50.25 C ATOM 74 CZ TYR A 5 6.202 0.359 -4.669 1.00 2.11 C ATOM 75 OH TYR A 5 5.493 -0.742 -5.037 1.00 4.14 O ATOM 0 H TYR A 5 7.944 3.493 -0.555 1.00 65.10 H new ATOM 0 HA TYR A 5 9.490 2.637 -2.000 1.00 54.21 H new ATOM 0 HB2 TYR A 5 7.764 4.689 -3.398 1.00 54.41 H new ATOM 0 HB3 TYR A 5 9.145 4.101 -4.303 1.00 54.41 H new ATOM 0 HD1 TYR A 5 6.413 2.638 -2.177 1.00 41.32 H new ATOM 0 HD2 TYR A 5 8.731 2.335 -5.739 1.00 64.02 H new ATOM 0 HE1 TYR A 5 5.097 0.589 -2.867 1.00 73.45 H new ATOM 0 HE2 TYR A 5 7.409 0.285 -6.417 1.00 50.25 H new ATOM 0 HH TYR A 5 5.825 -1.072 -5.898 1.00 4.14 H new ATOM 85 N SER A 6 11.277 4.205 -3.358 1.00 55.41 N ATOM 86 CA SER A 6 12.542 4.886 -3.577 1.00 72.50 C ATOM 87 C SER A 6 13.284 5.049 -2.249 1.00 44.24 C ATOM 88 O SER A 6 13.141 6.068 -1.575 1.00 71.02 O ATOM 89 CB SER A 6 12.327 6.249 -4.237 1.00 1.12 C ATOM 90 OG SER A 6 11.784 6.128 -5.549 1.00 33.15 O ATOM 0 H SER A 6 11.027 3.527 -4.078 1.00 55.41 H new ATOM 0 HA SER A 6 13.146 4.279 -4.251 1.00 72.50 H new ATOM 0 HB2 SER A 6 11.656 6.848 -3.621 1.00 1.12 H new ATOM 0 HB3 SER A 6 13.277 6.782 -4.286 1.00 1.12 H new ATOM 0 HG SER A 6 11.660 7.020 -5.935 1.00 33.15 H new ATOM 96 N ALA A 7 14.062 4.031 -1.914 1.00 21.54 N ATOM 97 CA ALA A 7 14.828 4.049 -0.679 1.00 34.44 C ATOM 98 C ALA A 7 15.807 5.223 -0.708 1.00 43.41 C ATOM 99 O ALA A 7 16.083 5.832 0.325 1.00 45.05 O ATOM 100 CB ALA A 7 15.535 2.704 -0.496 1.00 52.15 C ATOM 0 H ALA A 7 14.179 3.188 -2.476 1.00 21.54 H new ATOM 0 HA ALA A 7 14.170 4.190 0.178 1.00 34.44 H new ATOM 0 HB1 ALA A 7 16.109 2.718 0.430 1.00 52.15 H new ATOM 0 HB2 ALA A 7 14.794 1.906 -0.451 1.00 52.15 H new ATOM 0 HB3 ALA A 7 16.206 2.529 -1.337 1.00 52.15 H new ATOM 106 N ARG A 8 16.306 5.507 -1.902 1.00 72.04 N ATOM 107 CA ARG A 8 17.249 6.598 -2.080 1.00 52.10 C ATOM 108 C ARG A 8 16.595 7.930 -1.707 1.00 43.42 C ATOM 109 O ARG A 8 17.281 8.939 -1.546 1.00 62.32 O ATOM 110 CB ARG A 8 17.744 6.668 -3.526 1.00 24.12 C ATOM 111 CG ARG A 8 19.230 6.312 -3.614 1.00 31.01 C ATOM 112 CD ARG A 8 19.546 5.068 -2.781 1.00 71.12 C ATOM 113 NE ARG A 8 18.370 4.170 -2.746 1.00 12.32 N ATOM 114 CZ ARG A 8 18.122 3.211 -3.663 1.00 21.24 C ATOM 115 NH1 ARG A 8 18.968 3.016 -4.696 1.00 42.24 N ATOM 116 NH2 ARG A 8 17.040 2.466 -3.533 1.00 60.02 N ATOM 0 H ARG A 8 16.075 5.000 -2.756 1.00 72.04 H new ATOM 0 HA ARG A 8 18.100 6.411 -1.426 1.00 52.10 H new ATOM 0 HB2 ARG A 8 17.165 5.984 -4.146 1.00 24.12 H new ATOM 0 HB3 ARG A 8 17.582 7.671 -3.921 1.00 24.12 H new ATOM 0 HG2 ARG A 8 19.505 6.137 -4.654 1.00 31.01 H new ATOM 0 HG3 ARG A 8 19.830 7.151 -3.263 1.00 31.01 H new ATOM 0 HD2 ARG A 8 20.402 4.544 -3.206 1.00 71.12 H new ATOM 0 HD3 ARG A 8 19.822 5.359 -1.767 1.00 71.12 H new ATOM 0 HE ARG A 8 17.705 4.283 -1.981 1.00 12.32 H new ATOM 0 HH11 ARG A 8 19.802 3.595 -4.788 1.00 42.24 H new ATOM 0 HH12 ARG A 8 18.773 2.289 -5.385 1.00 42.24 H new ATOM 0 HH21 ARG A 8 16.406 2.619 -2.749 1.00 60.02 H new ATOM 0 HH22 ARG A 8 16.838 1.737 -4.217 1.00 60.02 H new ATOM 129 N GLY A 9 15.277 7.892 -1.581 1.00 20.51 N ATOM 130 CA GLY A 9 14.523 9.083 -1.230 1.00 44.31 C ATOM 131 C GLY A 9 14.128 9.067 0.248 1.00 60.21 C ATOM 132 O GLY A 9 14.140 10.104 0.909 1.00 51.11 O ATOM 0 H GLY A 9 14.711 7.054 -1.716 1.00 20.51 H new ATOM 0 HA2 GLY A 9 15.120 9.971 -1.441 1.00 44.31 H new ATOM 0 HA3 GLY A 9 13.628 9.146 -1.849 1.00 44.31 H new ATOM 136 N VAL A 10 13.787 7.878 0.723 1.00 22.00 N ATOM 137 CA VAL A 10 13.389 7.713 2.111 1.00 71.33 C ATOM 138 C VAL A 10 14.603 7.936 3.015 1.00 14.01 C ATOM 139 O VAL A 10 14.533 8.702 3.975 1.00 22.44 O ATOM 140 CB VAL A 10 12.740 6.342 2.309 1.00 33.51 C ATOM 141 CG1 VAL A 10 13.784 5.291 2.691 1.00 60.40 C ATOM 142 CG2 VAL A 10 11.623 6.410 3.353 1.00 70.54 C ATOM 0 H VAL A 10 13.778 7.020 0.172 1.00 22.00 H new ATOM 0 HA VAL A 10 12.639 8.455 2.385 1.00 71.33 H new ATOM 0 HB VAL A 10 12.295 6.042 1.360 1.00 33.51 H new ATOM 0 HG11 VAL A 10 13.296 4.326 2.826 1.00 60.40 H new ATOM 0 HG12 VAL A 10 14.529 5.214 1.899 1.00 60.40 H new ATOM 0 HG13 VAL A 10 14.272 5.584 3.621 1.00 60.40 H new ATOM 0 HG21 VAL A 10 11.178 5.422 3.475 1.00 70.54 H new ATOM 0 HG22 VAL A 10 12.035 6.742 4.306 1.00 70.54 H new ATOM 0 HG23 VAL A 10 10.859 7.114 3.023 1.00 70.54 H new ATOM 152 N ARG A 11 15.687 7.254 2.676 1.00 35.32 N ATOM 153 CA ARG A 11 16.914 7.368 3.446 1.00 72.13 C ATOM 154 C ARG A 11 17.398 8.819 3.460 1.00 11.24 C ATOM 155 O ARG A 11 17.861 9.312 4.488 1.00 41.43 O ATOM 156 CB ARG A 11 18.013 6.477 2.864 1.00 22.35 C ATOM 157 CG ARG A 11 18.625 7.107 1.612 1.00 41.12 C ATOM 158 CD ARG A 11 19.562 6.125 0.905 1.00 10.15 C ATOM 159 NE ARG A 11 20.243 5.269 1.902 1.00 34.14 N ATOM 160 CZ ARG A 11 21.337 5.642 2.599 1.00 31.03 C ATOM 161 NH1 ARG A 11 21.885 6.862 2.413 1.00 33.33 N ATOM 162 NH2 ARG A 11 21.863 4.796 3.465 1.00 4.22 N ATOM 0 H ARG A 11 15.741 6.620 1.878 1.00 35.32 H new ATOM 0 HA ARG A 11 16.699 7.043 4.464 1.00 72.13 H new ATOM 0 HB2 ARG A 11 18.790 6.317 3.612 1.00 22.35 H new ATOM 0 HB3 ARG A 11 17.600 5.498 2.618 1.00 22.35 H new ATOM 0 HG2 ARG A 11 17.832 7.413 0.930 1.00 41.12 H new ATOM 0 HG3 ARG A 11 19.175 8.007 1.886 1.00 41.12 H new ATOM 0 HD2 ARG A 11 18.996 5.507 0.209 1.00 10.15 H new ATOM 0 HD3 ARG A 11 20.300 6.672 0.318 1.00 10.15 H new ATOM 0 HE ARG A 11 19.862 4.339 2.073 1.00 34.14 H new ATOM 0 HH11 ARG A 11 21.472 7.510 1.742 1.00 33.33 H new ATOM 0 HH12 ARG A 11 22.712 7.136 2.944 1.00 33.33 H new ATOM 0 HH21 ARG A 11 21.443 3.876 3.599 1.00 4.22 H new ATOM 0 HH22 ARG A 11 22.690 5.062 4.000 1.00 4.22 H new ATOM 175 N ASN A 12 17.274 9.463 2.309 1.00 62.52 N ATOM 176 CA ASN A 12 17.693 10.848 2.176 1.00 24.54 C ATOM 177 C ASN A 12 16.913 11.709 3.171 1.00 50.31 C ATOM 178 O ASN A 12 17.354 12.799 3.533 1.00 53.22 O ATOM 179 CB ASN A 12 17.411 11.376 0.769 1.00 53.41 C ATOM 180 CG ASN A 12 18.679 11.365 -0.086 1.00 62.33 C ATOM 181 OD1 ASN A 12 19.216 12.394 -0.462 1.00 14.34 O ATOM 182 ND2 ASN A 12 19.127 10.146 -0.373 1.00 25.34 N ATOM 0 H ASN A 12 16.889 9.051 1.459 1.00 62.52 H new ATOM 0 HA ASN A 12 18.764 10.897 2.370 1.00 24.54 H new ATOM 0 HB2 ASN A 12 16.643 10.765 0.295 1.00 53.41 H new ATOM 0 HB3 ASN A 12 17.018 12.391 0.830 1.00 53.41 H new ATOM 0 HD21 ASN A 12 19.968 10.032 -0.939 1.00 25.34 H new ATOM 0 HD22 ASN A 12 18.630 9.325 -0.027 1.00 25.34 H new ATOM 189 N ASN A 13 15.767 11.188 3.585 1.00 42.34 N ATOM 190 CA ASN A 13 14.921 11.897 4.530 1.00 22.52 C ATOM 191 C ASN A 13 15.312 11.499 5.955 1.00 61.31 C ATOM 192 O ASN A 13 14.970 12.191 6.913 1.00 61.15 O ATOM 193 CB ASN A 13 13.448 11.538 4.327 1.00 52.22 C ATOM 194 CG ASN A 13 13.094 11.495 2.839 1.00 44.32 C ATOM 195 OD1 ASN A 13 12.330 10.663 2.380 1.00 73.14 O ATOM 196 ND2 ASN A 13 13.692 12.436 2.114 1.00 50.45 N ATOM 0 H ASN A 13 15.405 10.283 3.283 1.00 42.34 H new ATOM 0 HA ASN A 13 15.057 12.966 4.369 1.00 22.52 H new ATOM 0 HB2 ASN A 13 13.240 10.570 4.782 1.00 52.22 H new ATOM 0 HB3 ASN A 13 12.819 12.270 4.833 1.00 52.22 H new ATOM 0 HD21 ASN A 13 13.522 12.491 1.110 1.00 50.45 H new ATOM 0 HD22 ASN A 13 14.321 13.102 2.562 1.00 50.45 H new ATOM 203 N TYR A 14 16.023 10.385 6.050 1.00 24.01 N ATOM 204 CA TYR A 14 16.465 9.887 7.342 1.00 74.32 C ATOM 205 C TYR A 14 17.722 10.621 7.813 1.00 54.05 C ATOM 206 O TYR A 14 17.821 11.005 8.977 1.00 50.43 O ATOM 207 CB TYR A 14 16.800 8.409 7.131 1.00 23.14 C ATOM 208 CG TYR A 14 18.275 8.068 7.355 1.00 31.10 C ATOM 209 CD1 TYR A 14 18.846 8.256 8.598 1.00 71.45 C ATOM 210 CD2 TYR A 14 19.034 7.573 6.314 1.00 21.35 C ATOM 211 CE1 TYR A 14 20.234 7.935 8.808 1.00 32.40 C ATOM 212 CE2 TYR A 14 20.422 7.252 6.525 1.00 60.30 C ATOM 213 CZ TYR A 14 20.953 7.448 7.761 1.00 3.44 C ATOM 214 OH TYR A 14 22.264 7.145 7.960 1.00 1.32 O ATOM 0 H TYR A 14 16.304 9.813 5.254 1.00 24.01 H new ATOM 0 HA TYR A 14 15.693 10.038 8.096 1.00 74.32 H new ATOM 0 HB2 TYR A 14 16.192 7.809 7.808 1.00 23.14 H new ATOM 0 HB3 TYR A 14 16.522 8.125 6.116 1.00 23.14 H new ATOM 0 HD1 TYR A 14 18.252 8.644 9.412 1.00 71.45 H new ATOM 0 HD2 TYR A 14 18.587 7.426 5.342 1.00 21.35 H new ATOM 0 HE1 TYR A 14 20.694 8.078 9.775 1.00 32.40 H new ATOM 0 HE2 TYR A 14 21.028 6.864 5.719 1.00 60.30 H new ATOM 0 HH TYR A 14 22.652 6.806 7.126 1.00 1.32 H new ATOM 224 N LYS A 15 18.650 10.794 6.883 1.00 23.44 N ATOM 225 CA LYS A 15 19.897 11.475 7.189 1.00 72.03 C ATOM 226 C LYS A 15 19.590 12.870 7.736 1.00 55.41 C ATOM 227 O LYS A 15 20.439 13.493 8.371 1.00 44.13 O ATOM 228 CB LYS A 15 20.817 11.483 5.966 1.00 34.41 C ATOM 229 CG LYS A 15 20.036 11.823 4.695 1.00 71.52 C ATOM 230 CD LYS A 15 20.778 12.867 3.859 1.00 53.33 C ATOM 231 CE LYS A 15 20.506 14.280 4.379 1.00 14.03 C ATOM 232 NZ LYS A 15 21.776 15.015 4.571 1.00 54.54 N ATOM 0 H LYS A 15 18.564 10.475 5.918 1.00 23.44 H new ATOM 0 HA LYS A 15 20.443 10.940 7.966 1.00 72.03 H new ATOM 0 HB2 LYS A 15 21.616 12.210 6.112 1.00 34.41 H new ATOM 0 HB3 LYS A 15 21.291 10.507 5.856 1.00 34.41 H new ATOM 0 HG2 LYS A 15 19.885 10.920 4.104 1.00 71.52 H new ATOM 0 HG3 LYS A 15 19.048 12.200 4.961 1.00 71.52 H new ATOM 0 HD2 LYS A 15 21.849 12.666 3.886 1.00 53.33 H new ATOM 0 HD3 LYS A 15 20.466 12.793 2.817 1.00 53.33 H new ATOM 0 HE2 LYS A 15 19.871 14.817 3.674 1.00 14.03 H new ATOM 0 HE3 LYS A 15 19.963 14.228 5.322 1.00 14.03 H new ATOM 0 HZ1 LYS A 15 21.573 15.972 4.924 1.00 54.54 H new ATOM 0 HZ2 LYS A 15 22.369 14.510 5.260 1.00 54.54 H new ATOM 0 HZ3 LYS A 15 22.280 15.080 3.664 1.00 54.54 H new ATOM 245 N SER A 16 18.372 13.321 7.470 1.00 62.42 N ATOM 246 CA SER A 16 17.942 14.631 7.928 1.00 62.14 C ATOM 247 C SER A 16 17.690 14.601 9.436 1.00 1.24 C ATOM 248 O SER A 16 18.211 15.437 10.173 1.00 3.11 O ATOM 249 CB SER A 16 16.683 15.087 7.188 1.00 71.31 C ATOM 250 OG SER A 16 16.715 16.479 6.888 1.00 51.52 O ATOM 0 H SER A 16 17.670 12.802 6.943 1.00 62.42 H new ATOM 0 HA SER A 16 18.736 15.346 7.713 1.00 62.14 H new ATOM 0 HB2 SER A 16 16.580 14.519 6.263 1.00 71.31 H new ATOM 0 HB3 SER A 16 15.805 14.867 7.796 1.00 71.31 H new ATOM 0 HG SER A 16 15.895 16.730 6.414 1.00 51.52 H new ATOM 256 N ALA A 17 16.891 13.630 9.852 1.00 73.45 N ATOM 257 CA ALA A 17 16.563 13.480 11.259 1.00 21.02 C ATOM 258 C ALA A 17 17.836 13.153 12.043 1.00 50.23 C ATOM 259 O ALA A 17 17.847 13.219 13.271 1.00 44.31 O ATOM 260 CB ALA A 17 15.486 12.405 11.421 1.00 4.15 C ATOM 0 H ALA A 17 16.461 12.938 9.238 1.00 73.45 H new ATOM 0 HA ALA A 17 16.158 14.409 11.660 1.00 21.02 H new ATOM 0 HB1 ALA A 17 15.240 12.293 12.477 1.00 4.15 H new ATOM 0 HB2 ALA A 17 14.593 12.699 10.870 1.00 4.15 H new ATOM 0 HB3 ALA A 17 15.857 11.457 11.032 1.00 4.15 H new ATOM 266 N VAL A 18 18.877 12.808 11.300 1.00 23.41 N ATOM 267 CA VAL A 18 20.152 12.470 11.910 1.00 44.32 C ATOM 268 C VAL A 18 20.870 13.756 12.325 1.00 2.11 C ATOM 269 O VAL A 18 21.630 13.762 13.292 1.00 0.44 O ATOM 270 CB VAL A 18 20.978 11.607 10.954 1.00 52.05 C ATOM 271 CG1 VAL A 18 22.472 11.727 11.258 1.00 63.00 C ATOM 272 CG2 VAL A 18 20.524 10.147 11.002 1.00 35.25 C ATOM 0 H VAL A 18 18.864 12.755 10.281 1.00 23.41 H new ATOM 0 HA VAL A 18 19.998 11.877 12.811 1.00 44.32 H new ATOM 0 HB VAL A 18 20.812 11.976 9.942 1.00 52.05 H new ATOM 0 HG11 VAL A 18 23.036 11.104 10.564 1.00 63.00 H new ATOM 0 HG12 VAL A 18 22.783 12.766 11.148 1.00 63.00 H new ATOM 0 HG13 VAL A 18 22.663 11.397 12.279 1.00 63.00 H new ATOM 0 HG21 VAL A 18 21.127 9.556 10.313 1.00 35.25 H new ATOM 0 HG22 VAL A 18 20.646 9.761 12.014 1.00 35.25 H new ATOM 0 HG23 VAL A 18 19.475 10.082 10.713 1.00 35.25 H new ATOM 282 N GLY A 19 20.604 14.814 11.573 1.00 32.12 N ATOM 283 CA GLY A 19 21.215 16.103 11.851 1.00 32.40 C ATOM 284 C GLY A 19 20.935 16.543 13.289 1.00 2.43 C ATOM 285 O GLY A 19 21.863 16.790 14.058 1.00 11.41 O ATOM 0 H GLY A 19 19.973 14.805 10.771 1.00 32.12 H new ATOM 0 HA2 GLY A 19 22.291 16.042 11.688 1.00 32.40 H new ATOM 0 HA3 GLY A 19 20.829 16.850 11.157 1.00 32.40 H new ATOM 289 N PRO A 20 19.618 16.631 13.618 1.00 64.21 N ATOM 290 CA PRO A 20 19.205 17.037 14.950 1.00 11.42 C ATOM 291 C PRO A 20 19.417 15.907 15.959 1.00 23.01 C ATOM 292 O PRO A 20 19.579 16.157 17.152 1.00 10.55 O ATOM 293 CB PRO A 20 17.746 17.437 14.804 1.00 13.24 C ATOM 294 CG PRO A 20 17.267 16.803 13.508 1.00 5.51 C ATOM 295 CD PRO A 20 18.492 16.346 12.733 1.00 24.02 C ATOM 0 HA PRO A 20 19.795 17.867 15.339 1.00 11.42 H new ATOM 0 HB2 PRO A 20 17.158 17.085 15.652 1.00 13.24 H new ATOM 0 HB3 PRO A 20 17.640 18.521 14.771 1.00 13.24 H new ATOM 0 HG2 PRO A 20 16.610 15.959 13.716 1.00 5.51 H new ATOM 0 HG3 PRO A 20 16.690 17.519 12.923 1.00 5.51 H new ATOM 0 HD2 PRO A 20 18.436 15.284 12.493 1.00 24.02 H new ATOM 0 HD3 PRO A 20 18.585 16.882 11.788 1.00 24.02 H new ATOM 303 N ALA A 21 19.410 14.687 15.443 1.00 61.13 N ATOM 304 CA ALA A 21 19.600 13.517 16.284 1.00 41.24 C ATOM 305 C ALA A 21 20.900 13.670 17.077 1.00 54.23 C ATOM 306 O ALA A 21 21.060 13.064 18.135 1.00 41.11 O ATOM 307 CB ALA A 21 19.592 12.257 15.415 1.00 11.44 C ATOM 0 H ALA A 21 19.276 14.483 14.453 1.00 61.13 H new ATOM 0 HA ALA A 21 18.785 13.424 17.002 1.00 41.24 H new ATOM 0 HB1 ALA A 21 19.735 11.379 16.045 1.00 11.44 H new ATOM 0 HB2 ALA A 21 18.637 12.179 14.895 1.00 11.44 H new ATOM 0 HB3 ALA A 21 20.399 12.314 14.684 1.00 11.44 H new ATOM 313 N ASP A 22 21.794 14.484 16.535 1.00 72.34 N ATOM 314 CA ASP A 22 23.074 14.724 17.178 1.00 1.14 C ATOM 315 C ASP A 22 22.866 15.627 18.396 1.00 43.22 C ATOM 316 O ASP A 22 23.588 15.516 19.386 1.00 54.10 O ATOM 317 CB ASP A 22 24.045 15.428 16.228 1.00 30.31 C ATOM 318 CG ASP A 22 25.143 16.243 16.913 1.00 4.30 C ATOM 319 OD1 ASP A 22 25.082 17.481 16.964 1.00 64.31 O ATOM 320 OD2 ASP A 22 26.106 15.547 17.415 1.00 3.25 O ATOM 0 H ASP A 22 21.657 14.986 15.658 1.00 72.34 H new ATOM 0 HA ASP A 22 23.491 13.760 17.470 1.00 1.14 H new ATOM 0 HB2 ASP A 22 24.514 14.678 15.591 1.00 30.31 H new ATOM 0 HB3 ASP A 22 23.476 16.090 15.576 1.00 30.31 H new ATOM 326 N TRP A 23 21.877 16.501 18.282 1.00 10.13 N ATOM 327 CA TRP A 23 21.565 17.423 19.361 1.00 21.14 C ATOM 328 C TRP A 23 20.914 16.624 20.492 1.00 0.03 C ATOM 329 O TRP A 23 21.346 16.703 21.641 1.00 21.43 O ATOM 330 CB TRP A 23 20.690 18.575 18.863 1.00 65.11 C ATOM 331 CG TRP A 23 19.188 18.301 18.956 1.00 61.11 C ATOM 332 CD1 TRP A 23 18.307 18.184 17.953 1.00 10.50 C ATOM 333 CD2 TRP A 23 18.422 18.113 20.164 1.00 33.43 C ATOM 334 NE1 TRP A 23 17.034 17.936 18.424 1.00 31.15 N ATOM 335 CE2 TRP A 23 17.106 17.891 19.812 1.00 61.31 C ATOM 336 CE3 TRP A 23 18.827 18.129 21.511 1.00 72.15 C ATOM 337 CZ2 TRP A 23 16.089 17.669 20.748 1.00 73.42 C ATOM 338 CZ3 TRP A 23 17.798 17.905 22.434 1.00 42.44 C ATOM 339 CH2 TRP A 23 16.469 17.681 22.095 1.00 30.41 C ATOM 0 H TRP A 23 21.281 16.590 17.459 1.00 10.13 H new ATOM 0 HA TRP A 23 22.473 17.891 19.742 1.00 21.14 H new ATOM 0 HB2 TRP A 23 20.922 19.470 19.441 1.00 65.11 H new ATOM 0 HB3 TRP A 23 20.946 18.790 17.826 1.00 65.11 H new ATOM 0 HD1 TRP A 23 18.561 18.273 16.907 1.00 10.50 H new ATOM 0 HE1 TRP A 23 16.195 17.809 17.858 1.00 31.15 H new ATOM 0 HE3 TRP A 23 19.851 18.300 21.810 1.00 72.15 H new ATOM 0 HZ2 TRP A 23 15.066 17.498 20.447 1.00 73.42 H new ATOM 0 HZ3 TRP A 23 18.055 17.906 23.483 1.00 42.44 H new ATOM 0 HH2 TRP A 23 15.733 17.517 22.868 1.00 30.41 H new ATOM 350 N VAL A 24 19.885 15.873 20.127 1.00 3.22 N ATOM 351 CA VAL A 24 19.170 15.061 21.097 1.00 63.33 C ATOM 352 C VAL A 24 20.155 14.117 21.790 1.00 2.42 C ATOM 353 O VAL A 24 20.204 14.058 23.018 1.00 40.41 O ATOM 354 CB VAL A 24 18.017 14.324 20.413 1.00 61.53 C ATOM 355 CG1 VAL A 24 18.297 12.821 20.334 1.00 52.42 C ATOM 356 CG2 VAL A 24 16.692 14.598 21.126 1.00 75.23 C ATOM 0 H VAL A 24 19.529 15.810 19.173 1.00 3.22 H new ATOM 0 HA VAL A 24 18.725 15.690 21.868 1.00 63.33 H new ATOM 0 HB VAL A 24 17.934 14.703 19.394 1.00 61.53 H new ATOM 0 HG11 VAL A 24 17.462 12.321 19.844 1.00 52.42 H new ATOM 0 HG12 VAL A 24 19.209 12.650 19.762 1.00 52.42 H new ATOM 0 HG13 VAL A 24 18.420 12.420 21.340 1.00 52.42 H new ATOM 0 HG21 VAL A 24 15.889 14.062 20.620 1.00 75.23 H new ATOM 0 HG22 VAL A 24 16.758 14.260 22.160 1.00 75.23 H new ATOM 0 HG23 VAL A 24 16.483 15.668 21.107 1.00 75.23 H new ATOM 366 N ILE A 25 20.916 13.403 20.974 1.00 74.22 N ATOM 367 CA ILE A 25 21.896 12.465 21.493 1.00 4.14 C ATOM 368 C ILE A 25 22.969 13.233 22.269 1.00 34.11 C ATOM 369 O ILE A 25 23.514 12.726 23.248 1.00 0.23 O ATOM 370 CB ILE A 25 22.457 11.596 20.366 1.00 51.23 C ATOM 371 CG1 ILE A 25 22.700 10.164 20.846 1.00 32.01 C ATOM 372 CG2 ILE A 25 23.718 12.222 19.767 1.00 64.40 C ATOM 373 CD1 ILE A 25 21.868 9.166 20.038 1.00 51.10 C ATOM 0 H ILE A 25 20.873 13.455 19.956 1.00 74.22 H new ATOM 0 HA ILE A 25 21.427 11.774 22.193 1.00 4.14 H new ATOM 0 HB ILE A 25 21.713 11.546 19.571 1.00 51.23 H new ATOM 0 HG12 ILE A 25 23.758 9.920 20.753 1.00 32.01 H new ATOM 0 HG13 ILE A 25 22.446 10.083 21.903 1.00 32.01 H new ATOM 0 HG21 ILE A 25 24.097 11.584 18.968 1.00 64.40 H new ATOM 0 HG22 ILE A 25 23.479 13.206 19.364 1.00 64.40 H new ATOM 0 HG23 ILE A 25 24.478 12.322 20.542 1.00 64.40 H new ATOM 0 HD11 ILE A 25 22.060 8.156 20.400 1.00 51.10 H new ATOM 0 HD12 ILE A 25 20.809 9.398 20.153 1.00 51.10 H new ATOM 0 HD13 ILE A 25 22.142 9.232 18.985 1.00 51.10 H new ATOM 385 N SER A 26 23.239 14.443 21.802 1.00 12.12 N ATOM 386 CA SER A 26 24.236 15.286 22.440 1.00 61.21 C ATOM 387 C SER A 26 23.745 15.724 23.821 1.00 22.33 C ATOM 388 O SER A 26 24.531 15.812 24.764 1.00 54.52 O ATOM 389 CB SER A 26 24.556 16.509 21.578 1.00 20.21 C ATOM 390 OG SER A 26 25.197 17.537 22.328 1.00 42.22 O ATOM 0 H SER A 26 22.785 14.860 20.989 1.00 12.12 H new ATOM 0 HA SER A 26 25.152 14.706 22.554 1.00 61.21 H new ATOM 0 HB2 SER A 26 25.198 16.211 20.749 1.00 20.21 H new ATOM 0 HB3 SER A 26 23.635 16.898 21.144 1.00 20.21 H new ATOM 0 HG SER A 26 25.386 18.300 21.742 1.00 42.22 H new ATOM 396 N ALA A 27 22.449 15.986 23.898 1.00 73.24 N ATOM 397 CA ALA A 27 21.844 16.412 25.148 1.00 53.30 C ATOM 398 C ALA A 27 21.818 15.235 26.125 1.00 73.24 C ATOM 399 O ALA A 27 21.922 15.425 27.335 1.00 4.52 O ATOM 400 CB ALA A 27 20.447 16.974 24.874 1.00 30.41 C ATOM 0 H ALA A 27 21.800 15.911 23.114 1.00 73.24 H new ATOM 0 HA ALA A 27 22.431 17.208 25.607 1.00 53.30 H new ATOM 0 HB1 ALA A 27 19.993 17.294 25.812 1.00 30.41 H new ATOM 0 HB2 ALA A 27 20.524 17.826 24.199 1.00 30.41 H new ATOM 0 HB3 ALA A 27 19.828 16.203 24.416 1.00 30.41 H new ATOM 406 N VAL A 28 21.677 14.044 25.562 1.00 64.42 N ATOM 407 CA VAL A 28 21.636 12.835 26.368 1.00 43.31 C ATOM 408 C VAL A 28 23.018 12.587 26.977 1.00 34.41 C ATOM 409 O VAL A 28 23.144 12.413 28.188 1.00 34.23 O ATOM 410 CB VAL A 28 21.134 11.661 25.525 1.00 23.02 C ATOM 411 CG1 VAL A 28 21.167 10.358 26.326 1.00 32.03 C ATOM 412 CG2 VAL A 28 19.731 11.936 24.982 1.00 14.34 C ATOM 0 H VAL A 28 21.590 13.890 24.557 1.00 64.42 H new ATOM 0 HA VAL A 28 20.933 12.949 27.193 1.00 43.31 H new ATOM 0 HB VAL A 28 21.806 11.548 24.674 1.00 23.02 H new ATOM 0 HG11 VAL A 28 20.805 9.539 25.704 1.00 32.03 H new ATOM 0 HG12 VAL A 28 22.190 10.150 26.641 1.00 32.03 H new ATOM 0 HG13 VAL A 28 20.530 10.455 27.205 1.00 32.03 H new ATOM 0 HG21 VAL A 28 19.398 11.086 24.386 1.00 14.34 H new ATOM 0 HG22 VAL A 28 19.043 12.088 25.813 1.00 14.34 H new ATOM 0 HG23 VAL A 28 19.751 12.830 24.359 1.00 14.34 H new ATOM 422 N ARG A 29 24.019 12.577 26.109 1.00 12.55 N ATOM 423 CA ARG A 29 25.386 12.353 26.547 1.00 62.11 C ATOM 424 C ARG A 29 25.901 13.566 27.325 1.00 73.04 C ATOM 425 O ARG A 29 26.785 13.436 28.170 1.00 52.42 O ATOM 426 CB ARG A 29 26.309 12.090 25.356 1.00 45.55 C ATOM 427 CG ARG A 29 26.307 13.276 24.388 1.00 11.03 C ATOM 428 CD ARG A 29 26.521 12.808 22.947 1.00 2.53 C ATOM 429 NE ARG A 29 27.220 11.504 22.937 1.00 33.21 N ATOM 430 CZ ARG A 29 28.562 11.364 22.926 1.00 5.35 C ATOM 431 NH1 ARG A 29 29.364 12.450 22.924 1.00 2.45 N ATOM 432 NH2 ARG A 29 29.080 10.150 22.918 1.00 73.21 N ATOM 0 H ARG A 29 23.911 12.720 25.105 1.00 12.55 H new ATOM 0 HA ARG A 29 25.387 11.476 27.194 1.00 62.11 H new ATOM 0 HB2 ARG A 29 27.323 11.907 25.711 1.00 45.55 H new ATOM 0 HB3 ARG A 29 25.987 11.189 24.834 1.00 45.55 H new ATOM 0 HG2 ARG A 29 25.360 13.810 24.464 1.00 11.03 H new ATOM 0 HG3 ARG A 29 27.092 13.979 24.666 1.00 11.03 H new ATOM 0 HD2 ARG A 29 25.561 12.719 22.438 1.00 2.53 H new ATOM 0 HD3 ARG A 29 27.105 13.547 22.399 1.00 2.53 H new ATOM 0 HE ARG A 29 26.651 10.657 22.939 1.00 33.21 H new ATOM 0 HH11 ARG A 29 28.956 13.385 22.931 1.00 2.45 H new ATOM 0 HH12 ARG A 29 30.378 12.335 22.916 1.00 2.45 H new ATOM 0 HH21 ARG A 29 28.468 9.334 22.920 1.00 73.21 H new ATOM 0 HH22 ARG A 29 30.093 10.028 22.910 1.00 73.21 H new ATOM 445 N GLY A 30 25.325 14.717 27.011 1.00 1.41 N ATOM 446 CA GLY A 30 25.714 15.953 27.670 1.00 64.41 C ATOM 447 C GLY A 30 25.195 15.994 29.109 1.00 61.14 C ATOM 448 O GLY A 30 25.867 16.509 30.000 1.00 3.44 O ATOM 0 H GLY A 30 24.592 14.820 26.309 1.00 1.41 H new ATOM 0 HA2 GLY A 30 26.800 16.044 27.669 1.00 64.41 H new ATOM 0 HA3 GLY A 30 25.322 16.805 27.114 1.00 64.41 H new ATOM 452 N PHE A 31 24.003 15.444 29.290 1.00 44.13 N ATOM 453 CA PHE A 31 23.386 15.412 30.605 1.00 61.33 C ATOM 454 C PHE A 31 23.976 14.288 31.460 1.00 42.51 C ATOM 455 O PHE A 31 24.000 14.384 32.686 1.00 44.21 O ATOM 456 CB PHE A 31 21.895 15.145 30.392 1.00 33.03 C ATOM 457 CG PHE A 31 21.280 14.194 31.421 1.00 60.41 C ATOM 458 CD1 PHE A 31 20.812 14.679 32.602 1.00 41.11 C ATOM 459 CD2 PHE A 31 21.202 12.862 31.154 1.00 15.21 C ATOM 460 CE1 PHE A 31 20.242 13.796 33.557 1.00 55.15 C ATOM 461 CE2 PHE A 31 20.631 11.979 32.109 1.00 40.33 C ATOM 462 CZ PHE A 31 20.163 12.465 33.290 1.00 60.23 C ATOM 0 H PHE A 31 23.448 15.017 28.548 1.00 44.13 H new ATOM 0 HA PHE A 31 23.561 16.356 31.122 1.00 61.33 H new ATOM 0 HB2 PHE A 31 21.359 16.093 30.423 1.00 33.03 H new ATOM 0 HB3 PHE A 31 21.750 14.729 29.395 1.00 33.03 H new ATOM 0 HD1 PHE A 31 20.874 15.736 32.814 1.00 41.11 H new ATOM 0 HD2 PHE A 31 21.574 12.476 30.216 1.00 15.21 H new ATOM 0 HE1 PHE A 31 19.871 14.182 34.495 1.00 55.15 H new ATOM 0 HE2 PHE A 31 20.568 10.922 31.897 1.00 40.33 H new ATOM 0 HZ PHE A 31 19.729 11.794 34.016 1.00 60.23 H new ATOM 472 N ILE A 32 24.438 13.250 30.779 1.00 34.20 N ATOM 473 CA ILE A 32 25.026 12.110 31.461 1.00 70.51 C ATOM 474 C ILE A 32 26.190 12.586 32.331 1.00 4.53 C ATOM 475 O ILE A 32 26.351 12.132 33.463 1.00 62.32 O ATOM 476 CB ILE A 32 25.415 11.025 30.454 1.00 53.10 C ATOM 477 CG1 ILE A 32 25.070 9.633 30.987 1.00 71.00 C ATOM 478 CG2 ILE A 32 26.890 11.141 30.066 1.00 41.03 C ATOM 479 CD1 ILE A 32 24.532 8.736 29.870 1.00 11.12 C ATOM 0 H ILE A 32 24.417 13.175 29.762 1.00 34.20 H new ATOM 0 HA ILE A 32 24.297 11.648 32.127 1.00 70.51 H new ATOM 0 HB ILE A 32 24.831 11.176 29.546 1.00 53.10 H new ATOM 0 HG12 ILE A 32 25.957 9.178 31.428 1.00 71.00 H new ATOM 0 HG13 ILE A 32 24.327 9.717 31.780 1.00 71.00 H new ATOM 0 HG21 ILE A 32 27.140 10.359 29.350 1.00 41.03 H new ATOM 0 HG22 ILE A 32 27.072 12.117 29.616 1.00 41.03 H new ATOM 0 HG23 ILE A 32 27.510 11.030 30.956 1.00 41.03 H new ATOM 0 HD11 ILE A 32 24.295 7.753 30.276 1.00 11.12 H new ATOM 0 HD12 ILE A 32 23.631 9.181 29.448 1.00 11.12 H new ATOM 0 HD13 ILE A 32 25.286 8.634 29.090 1.00 11.12 H new ATOM 491 N HIS A 33 26.973 13.497 31.770 1.00 34.22 N ATOM 492 CA HIS A 33 28.117 14.040 32.481 1.00 44.40 C ATOM 493 C HIS A 33 27.655 15.150 33.427 1.00 55.42 C ATOM 494 O HIS A 33 28.402 15.572 34.308 1.00 32.43 O ATOM 495 CB HIS A 33 29.194 14.508 31.500 1.00 50.24 C ATOM 496 CG HIS A 33 28.808 15.730 30.701 1.00 55.13 C ATOM 497 ND1 HIS A 33 28.893 17.015 31.208 1.00 52.03 N ATOM 498 CD2 HIS A 33 28.334 15.849 29.427 1.00 45.10 C ATOM 499 CE1 HIS A 33 28.486 17.861 30.273 1.00 51.21 C ATOM 500 NE2 HIS A 33 28.140 17.137 29.170 1.00 32.33 N ATOM 0 H HIS A 33 26.837 13.872 30.831 1.00 34.22 H new ATOM 0 HA HIS A 33 28.575 13.260 33.089 1.00 44.40 H new ATOM 0 HB2 HIS A 33 30.107 14.723 32.055 1.00 50.24 H new ATOM 0 HB3 HIS A 33 29.423 13.694 30.812 1.00 50.24 H new ATOM 0 HD1 HIS A 33 29.214 17.268 32.142 1.00 52.03 H new ATOM 0 HD2 HIS A 33 28.148 15.034 28.744 1.00 45.10 H new ATOM 0 HE1 HIS A 33 28.437 18.936 30.368 1.00 51.21 H new ATOM 508 N GLY A 34 26.424 15.592 33.211 1.00 3.53 N ATOM 509 CA GLY A 34 25.853 16.645 34.033 1.00 13.45 C ATOM 510 C GLY A 34 25.691 16.183 35.483 1.00 64.21 C ATOM 511 O GLY A 34 24.851 16.704 36.215 1.00 63.23 O ATOM 0 H GLY A 34 25.807 15.240 32.479 1.00 3.53 H new ATOM 0 HA2 GLY A 34 26.494 17.526 33.998 1.00 13.45 H new ATOM 0 HA3 GLY A 34 24.884 16.939 33.631 1.00 13.45 H new TER 515 GLY A 34