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+ -122:sc= -0.48 (180deg=-0.895) USER MOD Single : A 3 HIS :FLIP no HD1:sc= -0.624 F(o=-1.7!,f=-0.62) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN :FLIP amide:sc= -0.909 F(o=-2!,f=-0.91) USER MOD Single : A 13 ASN :FLIP amide:sc= -0.357 F(o=-2.1,f=-0.36) 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= -7.56! C(o=-7.6!,f=-8.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 9.254 0.471 5.041 1.00 60.32 N ATOM 2 CA VAL A 1 8.340 1.513 4.604 1.00 4.05 C ATOM 3 C VAL A 1 7.295 0.908 3.665 1.00 41.50 C ATOM 4 O VAL A 1 7.451 -0.220 3.201 1.00 50.00 O ATOM 5 CB VAL A 1 9.124 2.662 3.967 1.00 52.31 C ATOM 6 CG1 VAL A 1 10.126 3.258 4.957 1.00 2.33 C ATOM 7 CG2 VAL A 1 9.824 2.204 2.686 1.00 3.22 C ATOM 0 H1 VAL A 1 9.241 0.411 6.079 1.00 60.32 H new ATOM 0 H2 VAL A 1 8.959 -0.441 4.638 1.00 60.32 H new ATOM 0 H3 VAL A 1 10.217 0.696 4.719 1.00 60.32 H new ATOM 0 HA VAL A 1 7.805 1.935 5.455 1.00 4.05 H new ATOM 0 HB VAL A 1 8.414 3.444 3.699 1.00 52.31 H new ATOM 0 HG11 VAL A 1 10.670 4.073 4.478 1.00 2.33 H new ATOM 0 HG12 VAL A 1 9.594 3.640 5.828 1.00 2.33 H new ATOM 0 HG13 VAL A 1 10.830 2.487 5.271 1.00 2.33 H new ATOM 0 HG21 VAL A 1 10.374 3.040 2.253 1.00 3.22 H new ATOM 0 HG22 VAL A 1 10.517 1.395 2.919 1.00 3.22 H new ATOM 0 HG23 VAL A 1 9.081 1.850 1.972 1.00 3.22 H new ATOM 17 N PHE A 2 6.253 1.686 3.413 1.00 53.35 N ATOM 18 CA PHE A 2 5.182 1.242 2.537 1.00 72.33 C ATOM 19 C PHE A 2 4.309 2.419 2.097 1.00 34.32 C ATOM 20 O PHE A 2 3.082 2.342 2.154 1.00 63.52 O ATOM 21 CB PHE A 2 4.327 0.259 3.339 1.00 14.22 C ATOM 22 CG PHE A 2 4.877 -1.168 3.365 1.00 23.02 C ATOM 23 CD1 PHE A 2 4.719 -1.978 2.284 1.00 0.21 C ATOM 24 CD2 PHE A 2 5.525 -1.627 4.469 1.00 3.14 C ATOM 25 CE1 PHE A 2 5.230 -3.302 2.308 1.00 23.31 C ATOM 26 CE2 PHE A 2 6.037 -2.951 4.493 1.00 35.45 C ATOM 27 CZ PHE A 2 5.878 -3.761 3.412 1.00 23.24 C ATOM 0 H PHE A 2 6.127 2.621 3.800 1.00 53.35 H new ATOM 0 HA PHE A 2 5.600 0.781 1.642 1.00 72.33 H new ATOM 0 HB2 PHE A 2 4.239 0.622 4.363 1.00 14.22 H new ATOM 0 HB3 PHE A 2 3.321 0.242 2.919 1.00 14.22 H new ATOM 0 HD1 PHE A 2 4.205 -1.614 1.407 1.00 0.21 H new ATOM 0 HD2 PHE A 2 5.650 -0.984 5.328 1.00 3.14 H new ATOM 0 HE1 PHE A 2 5.104 -3.945 1.449 1.00 23.31 H new ATOM 0 HE2 PHE A 2 6.553 -3.315 5.369 1.00 35.45 H new ATOM 0 HZ PHE A 2 6.266 -4.769 3.430 1.00 23.24 H new ATOM 37 N HIS A 3 4.975 3.481 1.669 1.00 33.11 N ATOM 38 CA HIS A 3 4.275 4.672 1.220 1.00 13.52 C ATOM 39 C HIS A 3 5.287 5.702 0.714 1.00 52.21 C ATOM 40 O HIS A 3 5.038 6.387 -0.277 1.00 1.42 O ATOM 41 CB HIS A 3 3.373 5.222 2.327 1.00 12.11 C ATOM 42 CG HIS A 3 3.135 6.711 2.243 1.00 3.11 C ATOM 43 ND1 HIS A 3 3.999 7.760 2.364 1.00 51.02 N flip ATOM 44 CD2 HIS A 3 1.886 7.259 2.011 1.00 63.44 C flip ATOM 45 CE1 HIS A 3 3.315 8.887 2.212 1.00 5.44 C flip ATOM 46 NE2 HIS A 3 2.004 8.578 1.993 1.00 61.33 N flip ATOM 0 H HIS A 3 5.992 3.541 1.624 1.00 33.11 H new ATOM 0 HA HIS A 3 3.618 4.420 0.388 1.00 13.52 H new ATOM 0 HB2 HIS A 3 2.412 4.708 2.288 1.00 12.11 H new ATOM 0 HB3 HIS A 3 3.819 4.990 3.294 1.00 12.11 H new ATOM 0 HD2 HIS A 3 0.970 6.705 1.869 1.00 63.44 H new ATOM 0 HE1 HIS A 3 3.728 9.884 2.255 1.00 5.44 H new ATOM 0 HE2 HIS A 3 1.248 9.246 1.842 1.00 61.33 H new ATOM 54 N ALA A 4 6.407 5.779 1.417 1.00 30.43 N ATOM 55 CA ALA A 4 7.458 6.713 1.052 1.00 51.12 C ATOM 56 C ALA A 4 8.101 6.262 -0.261 1.00 42.42 C ATOM 57 O ALA A 4 8.427 7.088 -1.112 1.00 45.33 O ATOM 58 CB ALA A 4 8.472 6.814 2.193 1.00 34.44 C ATOM 0 H ALA A 4 6.610 5.209 2.238 1.00 30.43 H new ATOM 0 HA ALA A 4 7.047 7.710 0.893 1.00 51.12 H new ATOM 0 HB1 ALA A 4 9.260 7.515 1.918 1.00 34.44 H new ATOM 0 HB2 ALA A 4 7.971 7.166 3.095 1.00 34.44 H new ATOM 0 HB3 ALA A 4 8.908 5.833 2.380 1.00 34.44 H new ATOM 64 N TYR A 5 8.264 4.953 -0.384 1.00 43.43 N ATOM 65 CA TYR A 5 8.863 4.383 -1.579 1.00 72.12 C ATOM 66 C TYR A 5 10.207 5.045 -1.889 1.00 51.10 C ATOM 67 O TYR A 5 10.712 5.834 -1.092 1.00 43.23 O ATOM 68 CB TYR A 5 7.888 4.677 -2.721 1.00 13.21 C ATOM 69 CG TYR A 5 6.852 3.576 -2.954 1.00 34.23 C ATOM 70 CD1 TYR A 5 6.107 3.094 -1.896 1.00 51.14 C ATOM 71 CD2 TYR A 5 6.662 3.064 -4.221 1.00 73.23 C ATOM 72 CE1 TYR A 5 5.132 2.057 -2.116 1.00 12.54 C ATOM 73 CE2 TYR A 5 5.687 2.027 -4.441 1.00 15.25 C ATOM 74 CZ TYR A 5 4.970 1.575 -3.377 1.00 12.12 C ATOM 75 OH TYR A 5 4.049 0.596 -3.584 1.00 12.11 O ATOM 0 H TYR A 5 7.992 4.271 0.324 1.00 43.43 H new ATOM 0 HA TYR A 5 9.042 3.316 -1.446 1.00 72.12 H new ATOM 0 HB2 TYR A 5 7.368 5.612 -2.510 1.00 13.21 H new ATOM 0 HB3 TYR A 5 8.455 4.828 -3.639 1.00 13.21 H new ATOM 0 HD1 TYR A 5 6.255 3.494 -0.904 1.00 51.14 H new ATOM 0 HD2 TYR A 5 7.245 3.441 -5.048 1.00 73.23 H new ATOM 0 HE1 TYR A 5 4.543 1.671 -1.298 1.00 12.54 H new ATOM 0 HE2 TYR A 5 5.529 1.618 -5.428 1.00 15.25 H new ATOM 0 HH TYR A 5 4.041 0.350 -4.532 1.00 12.11 H new ATOM 85 N SER A 6 10.747 4.699 -3.048 1.00 44.42 N ATOM 86 CA SER A 6 12.023 5.250 -3.473 1.00 40.41 C ATOM 87 C SER A 6 13.020 5.217 -2.313 1.00 31.01 C ATOM 88 O SER A 6 13.059 6.136 -1.496 1.00 52.14 O ATOM 89 CB SER A 6 11.860 6.680 -3.992 1.00 11.53 C ATOM 90 OG SER A 6 10.905 6.760 -5.046 1.00 53.22 O ATOM 0 H SER A 6 10.325 4.044 -3.706 1.00 44.42 H new ATOM 0 HA SER A 6 12.405 4.637 -4.289 1.00 40.41 H new ATOM 0 HB2 SER A 6 11.551 7.330 -3.173 1.00 11.53 H new ATOM 0 HB3 SER A 6 12.823 7.049 -4.346 1.00 11.53 H new ATOM 0 HG SER A 6 10.829 7.689 -5.348 1.00 53.22 H new ATOM 96 N ALA A 7 13.802 4.148 -2.277 1.00 73.12 N ATOM 97 CA ALA A 7 14.796 3.983 -1.231 1.00 21.54 C ATOM 98 C ALA A 7 15.772 5.160 -1.269 1.00 52.44 C ATOM 99 O ALA A 7 16.257 5.604 -0.230 1.00 22.53 O ATOM 100 CB ALA A 7 15.501 2.636 -1.404 1.00 71.31 C ATOM 0 H ALA A 7 13.767 3.388 -2.956 1.00 73.12 H new ATOM 0 HA ALA A 7 14.322 3.980 -0.249 1.00 21.54 H new ATOM 0 HB1 ALA A 7 16.247 2.512 -0.619 1.00 71.31 H new ATOM 0 HB2 ALA A 7 14.769 1.831 -1.339 1.00 71.31 H new ATOM 0 HB3 ALA A 7 15.990 2.604 -2.378 1.00 71.31 H new ATOM 106 N ARG A 8 16.030 5.634 -2.480 1.00 31.04 N ATOM 107 CA ARG A 8 16.939 6.752 -2.668 1.00 31.14 C ATOM 108 C ARG A 8 16.347 8.025 -2.059 1.00 44.14 C ATOM 109 O ARG A 8 17.053 9.016 -1.878 1.00 11.24 O ATOM 110 CB ARG A 8 17.222 6.988 -4.153 1.00 13.05 C ATOM 111 CG ARG A 8 18.566 6.379 -4.558 1.00 55.33 C ATOM 112 CD ARG A 8 18.400 4.918 -4.980 1.00 64.13 C ATOM 113 NE ARG A 8 18.062 4.086 -3.804 1.00 1.54 N ATOM 114 CZ ARG A 8 18.270 2.754 -3.733 1.00 0.50 C ATOM 115 NH1 ARG A 8 18.818 2.090 -4.773 1.00 10.51 N ATOM 116 NH2 ARG A 8 17.929 2.111 -2.632 1.00 24.01 N ATOM 0 H ARG A 8 15.625 5.264 -3.340 1.00 31.04 H new ATOM 0 HA ARG A 8 17.875 6.507 -2.167 1.00 31.14 H new ATOM 0 HB2 ARG A 8 16.424 6.550 -4.753 1.00 13.05 H new ATOM 0 HB3 ARG A 8 17.226 8.058 -4.361 1.00 13.05 H new ATOM 0 HG2 ARG A 8 18.996 6.952 -5.379 1.00 55.33 H new ATOM 0 HG3 ARG A 8 19.265 6.443 -3.724 1.00 55.33 H new ATOM 0 HD2 ARG A 8 17.615 4.835 -5.732 1.00 64.13 H new ATOM 0 HD3 ARG A 8 19.320 4.557 -5.439 1.00 64.13 H new ATOM 0 HE ARG A 8 17.645 4.548 -2.996 1.00 1.54 H new ATOM 0 HH11 ARG A 8 19.078 2.595 -5.620 1.00 10.51 H new ATOM 0 HH12 ARG A 8 18.972 1.084 -4.711 1.00 10.51 H new ATOM 0 HH21 ARG A 8 17.515 2.620 -1.851 1.00 24.01 H new ATOM 0 HH22 ARG A 8 18.079 1.105 -2.562 1.00 24.01 H new ATOM 129 N GLY A 9 15.058 7.957 -1.761 1.00 63.25 N ATOM 130 CA GLY A 9 14.364 9.092 -1.177 1.00 71.25 C ATOM 131 C GLY A 9 14.089 8.861 0.310 1.00 64.51 C ATOM 132 O GLY A 9 14.057 9.808 1.093 1.00 11.14 O ATOM 0 H GLY A 9 14.476 7.133 -1.913 1.00 63.25 H new ATOM 0 HA2 GLY A 9 14.963 9.994 -1.304 1.00 71.25 H new ATOM 0 HA3 GLY A 9 13.424 9.258 -1.703 1.00 71.25 H new ATOM 136 N VAL A 10 13.899 7.595 0.654 1.00 0.40 N ATOM 137 CA VAL A 10 13.628 7.228 2.033 1.00 24.45 C ATOM 138 C VAL A 10 14.871 7.503 2.883 1.00 33.42 C ATOM 139 O VAL A 10 14.781 8.138 3.932 1.00 2.53 O ATOM 140 CB VAL A 10 13.165 5.771 2.106 1.00 42.14 C ATOM 141 CG1 VAL A 10 14.353 4.827 2.301 1.00 2.13 C ATOM 142 CG2 VAL A 10 12.125 5.581 3.211 1.00 22.45 C ATOM 0 H VAL A 10 13.927 6.812 0.002 1.00 0.40 H new ATOM 0 HA VAL A 10 12.817 7.834 2.437 1.00 24.45 H new ATOM 0 HB VAL A 10 12.693 5.522 1.156 1.00 42.14 H new ATOM 0 HG11 VAL A 10 13.996 3.798 2.350 1.00 2.13 H new ATOM 0 HG12 VAL A 10 15.043 4.933 1.464 1.00 2.13 H new ATOM 0 HG13 VAL A 10 14.868 5.077 3.229 1.00 2.13 H new ATOM 0 HG21 VAL A 10 11.813 4.537 3.241 1.00 22.45 H new ATOM 0 HG22 VAL A 10 12.560 5.858 4.171 1.00 22.45 H new ATOM 0 HG23 VAL A 10 11.260 6.213 3.009 1.00 22.45 H new ATOM 152 N ARG A 11 16.001 7.010 2.398 1.00 31.13 N ATOM 153 CA ARG A 11 17.260 7.195 3.100 1.00 32.42 C ATOM 154 C ARG A 11 17.653 8.673 3.105 1.00 13.34 C ATOM 155 O ARG A 11 18.131 9.188 4.115 1.00 42.54 O ATOM 156 CB ARG A 11 18.378 6.379 2.449 1.00 44.13 C ATOM 157 CG ARG A 11 18.612 6.825 1.004 1.00 72.02 C ATOM 158 CD ARG A 11 19.226 5.696 0.174 1.00 60.21 C ATOM 159 NE ARG A 11 20.181 4.923 0.999 1.00 31.12 N ATOM 160 CZ ARG A 11 21.392 5.380 1.383 1.00 31.41 C ATOM 161 NH1 ARG A 11 21.807 6.612 1.018 1.00 34.55 N ATOM 162 NH2 ARG A 11 22.164 4.604 2.120 1.00 24.42 N ATOM 0 H ARG A 11 16.071 6.483 1.528 1.00 31.13 H new ATOM 0 HA ARG A 11 17.122 6.849 4.124 1.00 32.42 H new ATOM 0 HB2 ARG A 11 19.298 6.494 3.022 1.00 44.13 H new ATOM 0 HB3 ARG A 11 18.120 5.320 2.469 1.00 44.13 H new ATOM 0 HG2 ARG A 11 17.667 7.136 0.558 1.00 72.02 H new ATOM 0 HG3 ARG A 11 19.272 7.692 0.990 1.00 72.02 H new ATOM 0 HD2 ARG A 11 18.440 5.039 -0.199 1.00 60.21 H new ATOM 0 HD3 ARG A 11 19.736 6.109 -0.696 1.00 60.21 H new ATOM 0 HE ARG A 11 19.907 3.986 1.296 1.00 31.12 H new ATOM 0 HH11 ARG A 11 21.204 7.205 0.448 1.00 34.55 H new ATOM 0 HH12 ARG A 11 22.723 6.950 1.312 1.00 34.55 H new ATOM 0 HH21 ARG A 11 21.843 3.675 2.391 1.00 24.42 H new ATOM 0 HH22 ARG A 11 23.082 4.934 2.419 1.00 24.42 H new ATOM 175 N ASN A 12 17.436 9.314 1.966 1.00 11.33 N ATOM 176 CA ASN A 12 17.761 10.724 1.827 1.00 63.51 C ATOM 177 C ASN A 12 16.968 11.530 2.857 1.00 24.04 C ATOM 178 O ASN A 12 17.349 12.647 3.203 1.00 3.30 O ATOM 179 CB ASN A 12 17.390 11.240 0.435 1.00 31.54 C ATOM 180 CG ASN A 12 18.599 11.209 -0.502 1.00 1.05 C ATOM 181 OD1 ASN A 12 19.066 9.987 -0.743 1.00 54.33 O flip ATOM 182 ND2 ASN A 12 19.077 12.227 -0.974 1.00 10.25 N flip ATOM 0 H ASN A 12 17.039 8.883 1.131 1.00 11.33 H new ATOM 0 HA ASN A 12 18.834 10.839 1.980 1.00 63.51 H new ATOM 0 HB2 ASN A 12 16.588 10.630 0.019 1.00 31.54 H new ATOM 0 HB3 ASN A 12 17.010 12.259 0.510 1.00 31.54 H new ATOM 0 HD21 ASN A 12 18.669 13.134 -0.748 1.00 10.25 H new ATOM 0 HD22 ASN A 12 19.884 12.171 -1.595 1.00 10.25 H new ATOM 189 N ASN A 13 15.880 10.932 3.319 1.00 1.02 N ATOM 190 CA ASN A 13 15.030 11.581 4.303 1.00 22.32 C ATOM 191 C ASN A 13 15.502 11.201 5.708 1.00 22.21 C ATOM 192 O ASN A 13 15.139 11.853 6.686 1.00 23.52 O ATOM 193 CB ASN A 13 13.575 11.131 4.156 1.00 41.51 C ATOM 194 CG ASN A 13 12.838 11.989 3.125 1.00 64.44 C ATOM 195 OD1 ASN A 13 13.524 12.196 2.004 1.00 1.43 O flip ATOM 196 ND2 ASN A 13 11.721 12.432 3.332 1.00 24.32 N flip ATOM 0 H ASN A 13 15.567 10.005 3.030 1.00 1.02 H new ATOM 0 HA ASN A 13 15.093 12.658 4.145 1.00 22.32 H new ATOM 0 HB2 ASN A 13 13.543 10.084 3.853 1.00 41.51 H new ATOM 0 HB3 ASN A 13 13.070 11.200 5.120 1.00 41.51 H new ATOM 0 HD21 ASN A 13 11.250 12.235 4.215 1.00 24.32 H new ATOM 0 HD22 ASN A 13 11.258 12.999 2.622 1.00 24.32 H new ATOM 203 N TYR A 14 16.304 10.148 5.764 1.00 64.24 N ATOM 204 CA TYR A 14 16.830 9.673 7.033 1.00 51.45 C ATOM 205 C TYR A 14 18.039 10.503 7.470 1.00 13.20 C ATOM 206 O TYR A 14 18.147 10.882 8.635 1.00 0.32 O ATOM 207 CB TYR A 14 17.277 8.231 6.791 1.00 65.54 C ATOM 208 CG TYR A 14 18.778 8.004 6.984 1.00 61.22 C ATOM 209 CD1 TYR A 14 19.356 8.224 8.218 1.00 60.52 C ATOM 210 CD2 TYR A 14 19.554 7.580 5.924 1.00 30.53 C ATOM 211 CE1 TYR A 14 20.768 8.010 8.400 1.00 44.13 C ATOM 212 CE2 TYR A 14 20.966 7.366 6.106 1.00 4.12 C ATOM 213 CZ TYR A 14 21.504 7.592 7.335 1.00 71.11 C ATOM 214 OH TYR A 14 22.838 7.390 7.507 1.00 51.33 O ATOM 0 H TYR A 14 16.603 9.610 4.951 1.00 64.24 H new ATOM 0 HA TYR A 14 16.075 9.750 7.815 1.00 51.45 H new ATOM 0 HB2 TYR A 14 16.731 7.574 7.467 1.00 65.54 H new ATOM 0 HB3 TYR A 14 17.004 7.942 5.776 1.00 65.54 H new ATOM 0 HD1 TYR A 14 18.749 8.557 9.047 1.00 60.52 H new ATOM 0 HD2 TYR A 14 19.102 7.409 4.958 1.00 30.53 H new ATOM 0 HE1 TYR A 14 21.233 8.178 9.360 1.00 44.13 H new ATOM 0 HE2 TYR A 14 21.584 7.034 5.285 1.00 4.12 H new ATOM 0 HH TYR A 14 23.235 7.092 6.662 1.00 51.33 H new ATOM 224 N LYS A 15 18.917 10.761 6.512 1.00 22.23 N ATOM 225 CA LYS A 15 20.114 11.539 6.784 1.00 21.31 C ATOM 226 C LYS A 15 19.714 12.898 7.360 1.00 14.24 C ATOM 227 O LYS A 15 20.529 13.578 7.982 1.00 62.24 O ATOM 228 CB LYS A 15 20.987 11.635 5.531 1.00 74.20 C ATOM 229 CG LYS A 15 20.139 11.942 4.295 1.00 50.51 C ATOM 230 CD LYS A 15 20.684 13.160 3.545 1.00 23.33 C ATOM 231 CE LYS A 15 19.548 14.076 3.087 1.00 32.21 C ATOM 232 NZ LYS A 15 20.070 15.418 2.747 1.00 55.34 N ATOM 0 H LYS A 15 18.824 10.445 5.547 1.00 22.23 H new ATOM 0 HA LYS A 15 20.728 11.042 7.535 1.00 21.31 H new ATOM 0 HB2 LYS A 15 21.737 12.414 5.665 1.00 74.20 H new ATOM 0 HB3 LYS A 15 21.524 10.698 5.385 1.00 74.20 H new ATOM 0 HG2 LYS A 15 20.129 11.077 3.632 1.00 50.51 H new ATOM 0 HG3 LYS A 15 19.107 12.126 4.594 1.00 50.51 H new ATOM 0 HD2 LYS A 15 21.365 13.714 4.191 1.00 23.33 H new ATOM 0 HD3 LYS A 15 21.261 12.831 2.681 1.00 23.33 H new ATOM 0 HE2 LYS A 15 19.050 13.642 2.220 1.00 32.21 H new ATOM 0 HE3 LYS A 15 18.800 14.159 3.875 1.00 32.21 H new ATOM 0 HZ1 LYS A 15 19.286 16.027 2.438 1.00 55.34 H new ATOM 0 HZ2 LYS A 15 20.524 15.836 3.584 1.00 55.34 H new ATOM 0 HZ3 LYS A 15 20.767 15.335 1.980 1.00 55.34 H new ATOM 245 N SER A 16 18.458 13.254 7.134 1.00 53.41 N ATOM 246 CA SER A 16 17.939 14.521 7.623 1.00 60.42 C ATOM 247 C SER A 16 17.730 14.451 9.137 1.00 62.21 C ATOM 248 O SER A 16 18.191 15.323 9.872 1.00 64.14 O ATOM 249 CB SER A 16 16.629 14.886 6.923 1.00 52.34 C ATOM 250 OG SER A 16 16.582 16.265 6.564 1.00 72.30 O ATOM 0 H SER A 16 17.784 12.687 6.619 1.00 53.41 H new ATOM 0 HA SER A 16 18.669 15.299 7.399 1.00 60.42 H new ATOM 0 HB2 SER A 16 16.513 14.274 6.028 1.00 52.34 H new ATOM 0 HB3 SER A 16 15.790 14.653 7.579 1.00 52.34 H new ATOM 0 HG SER A 16 15.731 16.458 6.118 1.00 72.30 H new ATOM 256 N ALA A 17 17.035 13.405 9.559 1.00 73.04 N ATOM 257 CA ALA A 17 16.759 13.210 10.972 1.00 61.01 C ATOM 258 C ALA A 17 18.077 12.993 11.719 1.00 73.13 C ATOM 259 O ALA A 17 18.114 13.048 12.947 1.00 65.11 O ATOM 260 CB ALA A 17 15.790 12.039 11.146 1.00 22.23 C ATOM 0 H ALA A 17 16.655 12.683 8.947 1.00 73.04 H new ATOM 0 HA ALA A 17 16.282 14.093 11.396 1.00 61.01 H new ATOM 0 HB1 ALA A 17 15.583 11.893 12.206 1.00 22.23 H new ATOM 0 HB2 ALA A 17 14.860 12.256 10.621 1.00 22.23 H new ATOM 0 HB3 ALA A 17 16.236 11.133 10.735 1.00 22.23 H new ATOM 266 N VAL A 18 19.125 12.751 10.946 1.00 61.32 N ATOM 267 CA VAL A 18 20.441 12.525 11.519 1.00 42.02 C ATOM 268 C VAL A 18 21.049 13.866 11.934 1.00 14.42 C ATOM 269 O VAL A 18 21.826 13.932 12.885 1.00 64.11 O ATOM 270 CB VAL A 18 21.317 11.753 10.530 1.00 20.31 C ATOM 271 CG1 VAL A 18 22.802 12.008 10.797 1.00 14.32 C ATOM 272 CG2 VAL A 18 21.002 10.256 10.572 1.00 40.12 C ATOM 0 H VAL A 18 19.090 12.706 9.928 1.00 61.32 H new ATOM 0 HA VAL A 18 20.366 11.910 12.416 1.00 42.02 H new ATOM 0 HB VAL A 18 21.090 12.116 9.528 1.00 20.31 H new ATOM 0 HG11 VAL A 18 23.402 11.447 10.080 1.00 14.32 H new ATOM 0 HG12 VAL A 18 23.013 13.072 10.693 1.00 14.32 H new ATOM 0 HG13 VAL A 18 23.050 11.686 11.808 1.00 14.32 H new ATOM 0 HG21 VAL A 18 21.638 9.730 9.860 1.00 40.12 H new ATOM 0 HG22 VAL A 18 21.187 9.873 11.576 1.00 40.12 H new ATOM 0 HG23 VAL A 18 19.956 10.097 10.310 1.00 40.12 H new ATOM 282 N GLY A 19 20.671 14.903 11.201 1.00 14.31 N ATOM 283 CA GLY A 19 21.168 16.239 11.481 1.00 3.34 C ATOM 284 C GLY A 19 20.885 16.637 12.932 1.00 64.24 C ATOM 285 O GLY A 19 21.806 16.956 13.682 1.00 31.35 O ATOM 0 H GLY A 19 20.026 14.845 10.413 1.00 14.31 H new ATOM 0 HA2 GLY A 19 22.241 16.279 11.292 1.00 3.34 H new ATOM 0 HA3 GLY A 19 20.699 16.954 10.806 1.00 3.34 H new ATOM 289 N PRO A 20 19.574 16.604 13.291 1.00 23.23 N ATOM 290 CA PRO A 20 19.159 16.957 14.638 1.00 34.31 C ATOM 291 C PRO A 20 19.494 15.838 15.626 1.00 34.33 C ATOM 292 O PRO A 20 19.652 16.086 16.820 1.00 4.25 O ATOM 293 CB PRO A 20 17.667 17.228 14.531 1.00 32.30 C ATOM 294 CG PRO A 20 17.215 16.569 13.237 1.00 3.54 C ATOM 295 CD PRO A 20 18.457 16.231 12.429 1.00 51.04 C ATOM 0 HA PRO A 20 19.683 17.831 15.024 1.00 34.31 H new ATOM 0 HB2 PRO A 20 17.133 16.815 15.387 1.00 32.30 H new ATOM 0 HB3 PRO A 20 17.465 18.299 14.515 1.00 32.30 H new ATOM 0 HG2 PRO A 20 16.640 15.668 13.448 1.00 3.54 H new ATOM 0 HG3 PRO A 20 16.564 17.238 12.675 1.00 3.54 H new ATOM 0 HD2 PRO A 20 18.489 15.171 12.177 1.00 51.04 H new ATOM 0 HD3 PRO A 20 18.480 16.783 11.490 1.00 51.04 H new ATOM 303 N ALA A 21 19.591 14.629 15.092 1.00 43.32 N ATOM 304 CA ALA A 21 19.905 13.471 15.912 1.00 53.43 C ATOM 305 C ALA A 21 21.191 13.740 16.696 1.00 53.21 C ATOM 306 O ALA A 21 21.412 13.152 17.753 1.00 14.14 O ATOM 307 CB ALA A 21 20.012 12.230 15.023 1.00 2.52 C ATOM 0 H ALA A 21 19.458 14.426 14.101 1.00 43.32 H new ATOM 0 HA ALA A 21 19.111 13.286 16.636 1.00 53.43 H new ATOM 0 HB1 ALA A 21 20.248 11.361 15.638 1.00 2.52 H new ATOM 0 HB2 ALA A 21 19.064 12.066 14.511 1.00 2.52 H new ATOM 0 HB3 ALA A 21 20.801 12.377 14.286 1.00 2.52 H new ATOM 313 N ASP A 22 22.006 14.629 16.147 1.00 14.11 N ATOM 314 CA ASP A 22 23.264 14.983 16.782 1.00 32.00 C ATOM 315 C ASP A 22 22.982 15.827 18.027 1.00 44.24 C ATOM 316 O ASP A 22 23.720 15.757 19.009 1.00 75.53 O ATOM 317 CB ASP A 22 24.143 15.808 15.840 1.00 21.12 C ATOM 318 CG ASP A 22 25.636 15.477 15.894 1.00 50.31 C ATOM 319 OD1 ASP A 22 26.470 16.339 16.210 1.00 70.13 O ATOM 320 OD2 ASP A 22 25.936 14.260 15.590 1.00 20.02 O ATOM 0 H ASP A 22 21.820 15.115 15.270 1.00 14.11 H new ATOM 0 HA ASP A 22 23.782 14.060 17.043 1.00 32.00 H new ATOM 0 HB2 ASP A 22 23.791 15.663 14.819 1.00 21.12 H new ATOM 0 HB3 ASP A 22 24.011 16.864 16.076 1.00 21.12 H new ATOM 326 N TRP A 23 21.914 16.606 17.945 1.00 40.53 N ATOM 327 CA TRP A 23 21.526 17.463 19.052 1.00 0.42 C ATOM 328 C TRP A 23 20.957 16.575 20.160 1.00 1.15 C ATOM 329 O TRP A 23 21.384 16.662 21.311 1.00 71.42 O ATOM 330 CB TRP A 23 20.547 18.545 18.592 1.00 42.24 C ATOM 331 CG TRP A 23 19.077 18.131 18.676 1.00 72.34 C ATOM 332 CD1 TRP A 23 18.208 17.965 17.669 1.00 34.33 C ATOM 333 CD2 TRP A 23 18.334 17.834 19.877 1.00 3.52 C ATOM 334 NE1 TRP A 23 16.964 17.585 18.132 1.00 23.13 N ATOM 335 CE2 TRP A 23 17.044 17.503 19.518 1.00 51.03 C ATOM 336 CE3 TRP A 23 18.740 17.846 21.223 1.00 12.04 C ATOM 337 CZ2 TRP A 23 16.054 17.159 20.446 1.00 70.42 C ATOM 338 CZ3 TRP A 23 17.739 17.500 22.139 1.00 73.53 C ATOM 339 CH2 TRP A 23 16.435 17.163 21.793 1.00 40.51 C ATOM 0 H TRP A 23 21.305 16.662 17.129 1.00 40.53 H new ATOM 0 HA TRP A 23 22.390 18.000 19.444 1.00 0.42 H new ATOM 0 HB2 TRP A 23 20.697 19.438 19.199 1.00 42.24 H new ATOM 0 HB3 TRP A 23 20.779 18.816 17.562 1.00 42.24 H new ATOM 0 HD1 TRP A 23 18.450 18.110 16.627 1.00 34.33 H new ATOM 0 HE1 TRP A 23 16.139 17.399 17.563 1.00 23.13 H new ATOM 0 HE3 TRP A 23 19.744 18.102 21.526 1.00 12.04 H new ATOM 0 HZ2 TRP A 23 15.050 16.904 20.139 1.00 70.42 H new ATOM 0 HZ3 TRP A 23 17.998 17.494 23.188 1.00 73.53 H new ATOM 0 HH2 TRP A 23 15.720 16.906 22.560 1.00 40.51 H new ATOM 350 N VAL A 24 20.002 15.741 19.775 1.00 3.30 N ATOM 351 CA VAL A 24 19.370 14.838 20.722 1.00 65.04 C ATOM 352 C VAL A 24 20.442 13.972 21.387 1.00 2.31 C ATOM 353 O VAL A 24 20.517 13.904 22.613 1.00 71.51 O ATOM 354 CB VAL A 24 18.289 14.015 20.018 1.00 2.21 C ATOM 355 CG1 VAL A 24 18.696 12.543 19.923 1.00 54.34 C ATOM 356 CG2 VAL A 24 16.940 14.167 20.723 1.00 74.14 C ATOM 0 H VAL A 24 19.651 15.672 18.820 1.00 3.30 H new ATOM 0 HA VAL A 24 18.870 15.400 21.511 1.00 65.04 H new ATOM 0 HB VAL A 24 18.182 14.399 19.003 1.00 2.21 H new ATOM 0 HG11 VAL A 24 17.911 11.980 19.419 1.00 54.34 H new ATOM 0 HG12 VAL A 24 19.624 12.458 19.357 1.00 54.34 H new ATOM 0 HG13 VAL A 24 18.844 12.141 20.925 1.00 54.34 H new ATOM 0 HG21 VAL A 24 16.189 13.572 20.203 1.00 74.14 H new ATOM 0 HG22 VAL A 24 17.027 13.822 21.753 1.00 74.14 H new ATOM 0 HG23 VAL A 24 16.642 15.215 20.716 1.00 74.14 H new ATOM 366 N ILE A 25 21.245 13.333 20.549 1.00 3.13 N ATOM 367 CA ILE A 25 22.310 12.475 21.041 1.00 74.30 C ATOM 368 C ILE A 25 23.274 13.302 21.892 1.00 4.53 C ATOM 369 O ILE A 25 23.827 12.805 22.872 1.00 33.23 O ATOM 370 CB ILE A 25 22.987 11.742 19.881 1.00 55.44 C ATOM 371 CG1 ILE A 25 23.409 10.331 20.295 1.00 43.43 C ATOM 372 CG2 ILE A 25 24.161 12.554 19.330 1.00 12.34 C ATOM 373 CD1 ILE A 25 22.197 9.496 20.712 1.00 62.05 C ATOM 0 H ILE A 25 21.180 13.392 19.533 1.00 3.13 H new ATOM 0 HA ILE A 25 21.904 11.696 21.686 1.00 74.30 H new ATOM 0 HB ILE A 25 22.262 11.636 19.074 1.00 55.44 H new ATOM 0 HG12 ILE A 25 23.923 9.844 19.467 1.00 43.43 H new ATOM 0 HG13 ILE A 25 24.118 10.387 21.121 1.00 43.43 H new ATOM 0 HG21 ILE A 25 24.625 12.011 18.507 1.00 12.34 H new ATOM 0 HG22 ILE A 25 23.800 13.518 18.971 1.00 12.34 H new ATOM 0 HG23 ILE A 25 24.896 12.713 20.119 1.00 12.34 H new ATOM 0 HD11 ILE A 25 22.525 8.498 21.001 1.00 62.05 H new ATOM 0 HD12 ILE A 25 21.699 9.973 21.556 1.00 62.05 H new ATOM 0 HD13 ILE A 25 21.502 9.421 19.876 1.00 62.05 H new ATOM 385 N SER A 26 23.448 14.552 21.487 1.00 31.11 N ATOM 386 CA SER A 26 24.336 15.454 22.201 1.00 64.55 C ATOM 387 C SER A 26 23.781 15.739 23.597 1.00 13.51 C ATOM 388 O SER A 26 24.522 15.730 24.578 1.00 24.53 O ATOM 389 CB SER A 26 24.531 16.760 21.429 1.00 53.22 C ATOM 390 OG SER A 26 25.044 17.799 22.258 1.00 30.14 O ATOM 0 H SER A 26 22.989 14.961 20.673 1.00 31.11 H new ATOM 0 HA SER A 26 25.309 14.972 22.296 1.00 64.55 H new ATOM 0 HB2 SER A 26 25.214 16.590 20.596 1.00 53.22 H new ATOM 0 HB3 SER A 26 23.579 17.074 21.002 1.00 53.22 H new ATOM 0 HG SER A 26 25.156 18.616 21.728 1.00 30.14 H new ATOM 396 N ALA A 27 22.480 15.988 23.642 1.00 20.40 N ATOM 397 CA ALA A 27 21.816 16.276 24.902 1.00 22.21 C ATOM 398 C ALA A 27 21.752 15.000 25.744 1.00 65.44 C ATOM 399 O ALA A 27 21.764 15.061 26.972 1.00 21.40 O ATOM 400 CB ALA A 27 20.430 16.862 24.627 1.00 43.54 C ATOM 0 H ALA A 27 21.868 15.996 22.826 1.00 20.40 H new ATOM 0 HA ALA A 27 22.377 17.018 25.470 1.00 22.21 H new ATOM 0 HB1 ALA A 27 19.932 17.078 25.572 1.00 43.54 H new ATOM 0 HB2 ALA A 27 20.532 17.782 24.052 1.00 43.54 H new ATOM 0 HB3 ALA A 27 19.837 16.144 24.061 1.00 43.54 H new ATOM 406 N VAL A 28 21.686 13.873 25.049 1.00 45.53 N ATOM 407 CA VAL A 28 21.621 12.585 25.717 1.00 71.34 C ATOM 408 C VAL A 28 22.899 12.371 26.531 1.00 54.43 C ATOM 409 O VAL A 28 22.837 12.056 27.718 1.00 41.10 O ATOM 410 CB VAL A 28 21.373 11.476 24.692 1.00 50.14 C ATOM 411 CG1 VAL A 28 21.414 10.098 25.354 1.00 30.32 C ATOM 412 CG2 VAL A 28 20.047 11.693 23.959 1.00 45.31 C ATOM 0 H VAL A 28 21.676 13.826 24.030 1.00 45.53 H new ATOM 0 HA VAL A 28 20.784 12.559 26.414 1.00 71.34 H new ATOM 0 HB VAL A 28 22.174 11.517 23.954 1.00 50.14 H new ATOM 0 HG11 VAL A 28 21.235 9.328 24.603 1.00 30.32 H new ATOM 0 HG12 VAL A 28 22.393 9.941 25.808 1.00 30.32 H new ATOM 0 HG13 VAL A 28 20.644 10.041 26.123 1.00 30.32 H new ATOM 0 HG21 VAL A 28 19.895 10.891 23.236 1.00 45.31 H new ATOM 0 HG22 VAL A 28 19.229 11.692 24.679 1.00 45.31 H new ATOM 0 HG23 VAL A 28 20.071 12.650 23.439 1.00 45.31 H new ATOM 422 N ARG A 29 24.027 12.552 25.860 1.00 73.13 N ATOM 423 CA ARG A 29 25.317 12.383 26.506 1.00 41.20 C ATOM 424 C ARG A 29 25.567 13.521 27.498 1.00 51.12 C ATOM 425 O ARG A 29 26.300 13.352 28.471 1.00 63.54 O ATOM 426 CB ARG A 29 26.449 12.355 25.477 1.00 50.21 C ATOM 427 CG ARG A 29 26.977 13.765 25.205 1.00 43.05 C ATOM 428 CD ARG A 29 27.597 13.858 23.809 1.00 51.14 C ATOM 429 NE ARG A 29 27.939 12.505 23.315 1.00 15.33 N ATOM 430 CZ ARG A 29 29.132 11.906 23.513 1.00 1.44 C ATOM 431 NH1 ARG A 29 30.110 12.537 24.198 1.00 50.33 N ATOM 432 NH2 ARG A 29 29.329 10.695 23.028 1.00 72.13 N ATOM 0 H ARG A 29 24.074 12.814 24.875 1.00 73.13 H new ATOM 0 HA ARG A 29 25.300 11.431 27.036 1.00 41.20 H new ATOM 0 HB2 ARG A 29 27.260 11.723 25.840 1.00 50.21 H new ATOM 0 HB3 ARG A 29 26.090 11.912 24.548 1.00 50.21 H new ATOM 0 HG2 ARG A 29 26.164 14.485 25.294 1.00 43.05 H new ATOM 0 HG3 ARG A 29 27.721 14.030 25.956 1.00 43.05 H new ATOM 0 HD2 ARG A 29 26.899 14.339 23.124 1.00 51.14 H new ATOM 0 HD3 ARG A 29 28.492 14.480 23.840 1.00 51.14 H new ATOM 0 HE ARG A 29 27.228 11.993 22.792 1.00 15.33 H new ATOM 0 HH11 ARG A 29 29.950 13.473 24.570 1.00 50.33 H new ATOM 0 HH12 ARG A 29 31.009 12.077 24.343 1.00 50.33 H new ATOM 0 HH21 ARG A 29 28.585 10.225 22.512 1.00 72.13 H new ATOM 0 HH22 ARG A 29 30.225 10.229 23.169 1.00 72.13 H new ATOM 445 N GLY A 30 24.943 14.656 27.217 1.00 31.31 N ATOM 446 CA GLY A 30 25.088 15.821 28.072 1.00 3.25 C ATOM 447 C GLY A 30 24.280 15.660 29.361 1.00 33.23 C ATOM 448 O GLY A 30 24.697 16.123 30.422 1.00 74.21 O ATOM 0 H GLY A 30 24.336 14.793 26.409 1.00 31.31 H new ATOM 0 HA2 GLY A 30 26.140 15.970 28.315 1.00 3.25 H new ATOM 0 HA3 GLY A 30 24.755 16.711 27.539 1.00 3.25 H new ATOM 452 N PHE A 31 23.138 15.002 29.227 1.00 33.31 N ATOM 453 CA PHE A 31 22.267 14.773 30.368 1.00 50.52 C ATOM 454 C PHE A 31 22.780 13.616 31.227 1.00 63.14 C ATOM 455 O PHE A 31 22.522 13.567 32.428 1.00 13.41 O ATOM 456 CB PHE A 31 20.889 14.409 29.812 1.00 32.25 C ATOM 457 CG PHE A 31 20.166 13.319 30.607 1.00 1.22 C ATOM 458 CD1 PHE A 31 19.442 13.649 31.710 1.00 24.04 C ATOM 459 CD2 PHE A 31 20.248 12.021 30.210 1.00 35.14 C ATOM 460 CE1 PHE A 31 18.772 12.638 32.448 1.00 72.20 C ATOM 461 CE2 PHE A 31 19.577 11.010 30.948 1.00 31.40 C ATOM 462 CZ PHE A 31 18.853 11.339 32.051 1.00 2.53 C ATOM 0 H PHE A 31 22.795 14.620 28.346 1.00 33.31 H new ATOM 0 HA PHE A 31 22.231 15.665 30.993 1.00 50.52 H new ATOM 0 HB2 PHE A 31 20.268 15.304 29.794 1.00 32.25 H new ATOM 0 HB3 PHE A 31 21.001 14.078 28.780 1.00 32.25 H new ATOM 0 HD1 PHE A 31 19.377 14.680 32.024 1.00 24.04 H new ATOM 0 HD2 PHE A 31 20.823 11.759 29.334 1.00 35.14 H new ATOM 0 HE1 PHE A 31 18.198 12.900 33.325 1.00 72.20 H new ATOM 0 HE2 PHE A 31 19.642 9.979 30.633 1.00 31.40 H new ATOM 0 HZ PHE A 31 18.343 10.570 32.612 1.00 2.53 H new ATOM 472 N ILE A 32 23.498 12.712 30.576 1.00 24.05 N ATOM 473 CA ILE A 32 24.050 11.558 31.266 1.00 64.14 C ATOM 474 C ILE A 32 24.936 12.033 32.419 1.00 43.53 C ATOM 475 O ILE A 32 24.899 11.466 33.510 1.00 40.34 O ATOM 476 CB ILE A 32 24.769 10.637 30.277 1.00 31.14 C ATOM 477 CG1 ILE A 32 24.507 9.166 30.609 1.00 50.34 C ATOM 478 CG2 ILE A 32 26.265 10.954 30.221 1.00 54.15 C ATOM 479 CD1 ILE A 32 24.235 8.358 29.338 1.00 5.12 C ATOM 0 H ILE A 32 23.710 12.755 29.579 1.00 24.05 H new ATOM 0 HA ILE A 32 23.252 10.958 31.704 1.00 64.14 H new ATOM 0 HB ILE A 32 24.364 10.820 29.282 1.00 31.14 H new ATOM 0 HG12 ILE A 32 25.367 8.749 31.133 1.00 50.34 H new ATOM 0 HG13 ILE A 32 23.654 9.088 31.284 1.00 50.34 H new ATOM 0 HG21 ILE A 32 26.752 10.286 29.511 1.00 54.15 H new ATOM 0 HG22 ILE A 32 26.406 11.987 29.903 1.00 54.15 H new ATOM 0 HG23 ILE A 32 26.703 10.816 31.209 1.00 54.15 H new ATOM 0 HD11 ILE A 32 24.052 7.316 29.601 1.00 5.12 H new ATOM 0 HD12 ILE A 32 23.360 8.763 28.830 1.00 5.12 H new ATOM 0 HD13 ILE A 32 25.099 8.419 28.676 1.00 5.12 H new ATOM 491 N HIS A 33 25.712 13.070 32.138 1.00 64.10 N ATOM 492 CA HIS A 33 26.606 13.628 33.138 1.00 3.22 C ATOM 493 C HIS A 33 25.832 14.595 34.036 1.00 32.25 C ATOM 494 O HIS A 33 26.318 14.988 35.096 1.00 53.43 O ATOM 495 CB HIS A 33 27.823 14.279 32.477 1.00 52.01 C ATOM 496 CG HIS A 33 27.501 15.531 31.696 1.00 71.32 C ATOM 497 ND1 HIS A 33 27.405 16.779 32.286 1.00 62.11 N ATOM 498 CD2 HIS A 33 27.255 15.713 30.367 1.00 51.24 C ATOM 499 CE1 HIS A 33 27.113 17.665 31.345 1.00 4.02 C ATOM 500 NE2 HIS A 33 27.020 17.003 30.157 1.00 62.55 N ATOM 0 H HIS A 33 25.740 13.538 31.232 1.00 64.10 H new ATOM 0 HA HIS A 33 26.993 12.829 33.771 1.00 3.22 H new ATOM 0 HB2 HIS A 33 28.555 14.522 33.247 1.00 52.01 H new ATOM 0 HB3 HIS A 33 28.291 13.556 31.808 1.00 52.01 H new ATOM 0 HD1 HIS A 33 27.537 16.982 33.277 1.00 62.11 H new ATOM 0 HD2 HIS A 33 27.252 14.939 29.613 1.00 51.24 H new ATOM 0 HE1 HIS A 33 26.973 18.726 31.493 1.00 4.02 H new ATOM 508 N GLY A 34 24.640 14.949 33.580 1.00 15.42 N ATOM 509 CA GLY A 34 23.793 15.862 34.329 1.00 12.41 C ATOM 510 C GLY A 34 23.182 15.168 35.548 1.00 12.42 C ATOM 511 O GLY A 34 23.891 14.827 36.493 1.00 4.11 O ATOM 0 H GLY A 34 24.240 14.620 32.701 1.00 15.42 H new ATOM 0 HA2 GLY A 34 24.377 16.724 34.652 1.00 12.41 H new ATOM 0 HA3 GLY A 34 22.999 16.239 33.684 1.00 12.41 H new TER 515 GLY A 34