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+ 172:sc= -0.23 (180deg=-0.492) USER MOD Single : A 3 HIS : no HD1:sc= -0.835 K(o=-0.84,f=-0.11) 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= -1.95! K(o=-2!,f=-0.94) USER MOD Single : A 13 ASN : amide:sc= -1.91 K(o=-1.9,f=-0.2) 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= -0.0983 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HE2:sc= -7.63! C(o=-7.6!,f=-8!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 9.598 2.186 1.606 1.00 63.32 N ATOM 2 CA VAL A 1 8.547 1.466 2.305 1.00 4.35 C ATOM 3 C VAL A 1 7.312 1.377 1.408 1.00 54.31 C ATOM 4 O VAL A 1 7.364 1.746 0.236 1.00 74.35 O ATOM 5 CB VAL A 1 8.262 2.136 3.651 1.00 31.44 C ATOM 6 CG1 VAL A 1 9.150 1.553 4.753 1.00 50.23 C ATOM 7 CG2 VAL A 1 8.431 3.653 3.556 1.00 52.22 C ATOM 0 H1 VAL A 1 10.388 2.367 2.258 1.00 63.32 H new ATOM 0 H2 VAL A 1 9.935 1.616 0.804 1.00 63.32 H new ATOM 0 H3 VAL A 1 9.225 3.091 1.255 1.00 63.32 H new ATOM 0 HA VAL A 1 8.863 0.446 2.524 1.00 4.35 H new ATOM 0 HB VAL A 1 7.224 1.931 3.913 1.00 31.44 H new ATOM 0 HG11 VAL A 1 8.927 2.047 5.699 1.00 50.23 H new ATOM 0 HG12 VAL A 1 8.958 0.484 4.847 1.00 50.23 H new ATOM 0 HG13 VAL A 1 10.198 1.713 4.498 1.00 50.23 H new ATOM 0 HG21 VAL A 1 8.222 4.104 4.526 1.00 52.22 H new ATOM 0 HG22 VAL A 1 9.453 3.887 3.259 1.00 52.22 H new ATOM 0 HG23 VAL A 1 7.738 4.051 2.815 1.00 52.22 H new ATOM 17 N PHE A 2 6.229 0.886 1.993 1.00 50.11 N ATOM 18 CA PHE A 2 4.982 0.744 1.261 1.00 50.03 C ATOM 19 C PHE A 2 4.165 2.036 1.313 1.00 12.54 C ATOM 20 O PHE A 2 2.950 2.000 1.500 1.00 75.42 O ATOM 21 CB PHE A 2 4.189 -0.375 1.940 1.00 5.51 C ATOM 22 CG PHE A 2 4.950 -1.697 2.051 1.00 23.31 C ATOM 23 CD1 PHE A 2 4.906 -2.595 1.030 1.00 2.12 C ATOM 24 CD2 PHE A 2 5.671 -1.976 3.171 1.00 53.45 C ATOM 25 CE1 PHE A 2 5.612 -3.823 1.133 1.00 3.52 C ATOM 26 CE2 PHE A 2 6.377 -3.203 3.274 1.00 72.34 C ATOM 27 CZ PHE A 2 6.333 -4.101 2.253 1.00 54.13 C ATOM 0 H PHE A 2 6.190 0.582 2.966 1.00 50.11 H new ATOM 0 HA PHE A 2 5.189 0.519 0.215 1.00 50.03 H new ATOM 0 HB2 PHE A 2 3.902 -0.048 2.939 1.00 5.51 H new ATOM 0 HB3 PHE A 2 3.268 -0.544 1.382 1.00 5.51 H new ATOM 0 HD1 PHE A 2 4.334 -2.374 0.141 1.00 2.12 H new ATOM 0 HD2 PHE A 2 5.706 -1.263 3.982 1.00 53.45 H new ATOM 0 HE1 PHE A 2 5.577 -4.536 0.323 1.00 3.52 H new ATOM 0 HE2 PHE A 2 6.949 -3.424 4.163 1.00 72.34 H new ATOM 0 HZ PHE A 2 6.870 -5.035 2.331 1.00 54.13 H new ATOM 37 N HIS A 3 4.865 3.149 1.146 1.00 72.21 N ATOM 38 CA HIS A 3 4.219 4.450 1.172 1.00 4.41 C ATOM 39 C HIS A 3 5.236 5.535 0.809 1.00 70.42 C ATOM 40 O HIS A 3 4.936 6.434 0.025 1.00 44.00 O ATOM 41 CB HIS A 3 3.548 4.697 2.524 1.00 32.55 C ATOM 42 CG HIS A 3 3.503 6.150 2.932 1.00 31.14 C ATOM 43 ND1 HIS A 3 2.347 6.909 2.877 1.00 32.30 N ATOM 44 CD2 HIS A 3 4.482 6.974 3.403 1.00 45.10 C ATOM 45 CE1 HIS A 3 2.630 8.133 3.297 1.00 52.14 C ATOM 46 NE2 HIS A 3 3.954 8.172 3.622 1.00 71.24 N ATOM 0 H HIS A 3 5.873 3.176 0.992 1.00 72.21 H new ATOM 0 HA HIS A 3 3.424 4.480 0.426 1.00 4.41 H new ATOM 0 HB2 HIS A 3 2.530 4.309 2.489 1.00 32.55 H new ATOM 0 HB3 HIS A 3 4.079 4.132 3.290 1.00 32.55 H new ATOM 0 HD2 HIS A 3 5.513 6.698 3.570 1.00 45.10 H new ATOM 0 HE1 HIS A 3 1.934 8.956 3.369 1.00 52.14 H new ATOM 0 HE2 HIS A 3 4.456 8.987 3.975 1.00 71.24 H new ATOM 54 N ALA A 4 6.417 5.414 1.396 1.00 64.40 N ATOM 55 CA ALA A 4 7.480 6.372 1.144 1.00 1.01 C ATOM 56 C ALA A 4 8.139 6.055 -0.200 1.00 30.12 C ATOM 57 O ALA A 4 8.557 6.961 -0.919 1.00 64.32 O ATOM 58 CB ALA A 4 8.478 6.345 2.304 1.00 71.44 C ATOM 0 H ALA A 4 6.662 4.667 2.046 1.00 64.40 H new ATOM 0 HA ALA A 4 7.078 7.383 1.083 1.00 1.01 H new ATOM 0 HB1 ALA A 4 9.275 7.064 2.115 1.00 71.44 H new ATOM 0 HB2 ALA A 4 7.966 6.606 3.230 1.00 71.44 H new ATOM 0 HB3 ALA A 4 8.904 5.346 2.394 1.00 71.44 H new ATOM 64 N TYR A 5 8.211 4.766 -0.498 1.00 33.01 N ATOM 65 CA TYR A 5 8.812 4.318 -1.743 1.00 14.02 C ATOM 66 C TYR A 5 10.156 5.008 -1.982 1.00 52.54 C ATOM 67 O TYR A 5 10.629 5.765 -1.136 1.00 14.31 O ATOM 68 CB TYR A 5 7.838 4.724 -2.851 1.00 43.40 C ATOM 69 CG TYR A 5 6.779 3.667 -3.167 1.00 70.15 C ATOM 70 CD1 TYR A 5 5.973 3.175 -2.161 1.00 61.31 C ATOM 71 CD2 TYR A 5 6.629 3.205 -4.460 1.00 2.15 C ATOM 72 CE1 TYR A 5 4.976 2.179 -2.459 1.00 1.31 C ATOM 73 CE2 TYR A 5 5.632 2.210 -4.757 1.00 62.24 C ATOM 74 CZ TYR A 5 4.855 1.746 -3.742 1.00 72.04 C ATOM 75 OH TYR A 5 3.913 0.806 -4.024 1.00 22.13 O ATOM 0 H TYR A 5 7.863 4.017 0.101 1.00 33.01 H new ATOM 0 HA TYR A 5 8.992 3.243 -1.718 1.00 14.02 H new ATOM 0 HB2 TYR A 5 7.339 5.648 -2.561 1.00 43.40 H new ATOM 0 HB3 TYR A 5 8.404 4.939 -3.757 1.00 43.40 H new ATOM 0 HD1 TYR A 5 6.090 3.537 -1.150 1.00 61.31 H new ATOM 0 HD2 TYR A 5 7.259 3.590 -5.248 1.00 2.15 H new ATOM 0 HE1 TYR A 5 4.339 1.785 -1.681 1.00 1.31 H new ATOM 0 HE2 TYR A 5 5.504 1.840 -5.764 1.00 62.24 H new ATOM 0 HH TYR A 5 3.940 0.593 -4.980 1.00 22.13 H new ATOM 85 N SER A 6 10.733 4.723 -3.140 1.00 65.10 N ATOM 86 CA SER A 6 12.014 5.307 -3.502 1.00 31.12 C ATOM 87 C SER A 6 12.951 5.304 -2.292 1.00 70.52 C ATOM 88 O SER A 6 12.952 6.245 -1.501 1.00 4.21 O ATOM 89 CB SER A 6 11.839 6.731 -4.034 1.00 22.32 C ATOM 90 OG SER A 6 11.016 6.769 -5.196 1.00 73.12 O ATOM 0 H SER A 6 10.337 4.095 -3.840 1.00 65.10 H new ATOM 0 HA SER A 6 12.454 4.703 -4.296 1.00 31.12 H new ATOM 0 HB2 SER A 6 11.399 7.357 -3.257 1.00 22.32 H new ATOM 0 HB3 SER A 6 12.816 7.153 -4.268 1.00 22.32 H new ATOM 0 HG SER A 6 10.927 7.695 -5.504 1.00 73.12 H new ATOM 96 N ALA A 7 13.725 4.234 -2.187 1.00 65.31 N ATOM 97 CA ALA A 7 14.665 4.095 -1.087 1.00 41.34 C ATOM 98 C ALA A 7 15.643 5.272 -1.106 1.00 52.05 C ATOM 99 O ALA A 7 16.060 5.754 -0.055 1.00 13.44 O ATOM 100 CB ALA A 7 15.376 2.745 -1.191 1.00 24.45 C ATOM 0 H ALA A 7 13.721 3.455 -2.845 1.00 65.31 H new ATOM 0 HA ALA A 7 14.143 4.116 -0.131 1.00 41.34 H new ATOM 0 HB1 ALA A 7 16.081 2.641 -0.366 1.00 24.45 H new ATOM 0 HB2 ALA A 7 14.641 1.942 -1.144 1.00 24.45 H new ATOM 0 HB3 ALA A 7 15.914 2.689 -2.137 1.00 24.45 H new ATOM 106 N ARG A 8 15.980 5.700 -2.314 1.00 41.20 N ATOM 107 CA ARG A 8 16.901 6.811 -2.484 1.00 10.31 C ATOM 108 C ARG A 8 16.296 8.094 -1.910 1.00 42.33 C ATOM 109 O ARG A 8 17.001 9.083 -1.714 1.00 0.03 O ATOM 110 CB ARG A 8 17.235 7.029 -3.961 1.00 53.01 C ATOM 111 CG ARG A 8 18.584 6.401 -4.317 1.00 34.52 C ATOM 112 CD ARG A 8 18.414 4.938 -4.732 1.00 64.25 C ATOM 113 NE ARG A 8 18.031 4.120 -3.560 1.00 73.34 N ATOM 114 CZ ARG A 8 18.280 2.798 -3.446 1.00 21.14 C ATOM 115 NH1 ARG A 8 18.916 2.132 -4.433 1.00 42.40 N ATOM 116 NH2 ARG A 8 17.892 2.166 -2.354 1.00 24.15 N ATOM 0 H ARG A 8 15.632 5.297 -3.184 1.00 41.20 H new ATOM 0 HA ARG A 8 17.818 6.566 -1.949 1.00 10.31 H new ATOM 0 HB2 ARG A 8 16.452 6.594 -4.582 1.00 53.01 H new ATOM 0 HB3 ARG A 8 17.258 8.097 -4.178 1.00 53.01 H new ATOM 0 HG2 ARG A 8 19.048 6.962 -5.129 1.00 34.52 H new ATOM 0 HG3 ARG A 8 19.256 6.464 -3.461 1.00 34.52 H new ATOM 0 HD2 ARG A 8 17.651 4.858 -5.507 1.00 64.25 H new ATOM 0 HD3 ARG A 8 19.344 4.562 -5.160 1.00 64.25 H new ATOM 0 HE ARG A 8 17.549 4.584 -2.790 1.00 73.34 H new ATOM 0 HH11 ARG A 8 19.213 2.628 -5.274 1.00 42.40 H new ATOM 0 HH12 ARG A 8 19.100 1.133 -4.338 1.00 42.40 H new ATOM 0 HH21 ARG A 8 17.412 2.676 -1.613 1.00 24.15 H new ATOM 0 HH22 ARG A 8 18.072 1.167 -2.252 1.00 24.15 H new ATOM 129 N GLY A 9 14.997 8.037 -1.658 1.00 31.21 N ATOM 130 CA GLY A 9 14.289 9.182 -1.111 1.00 23.03 C ATOM 131 C GLY A 9 14.010 8.992 0.382 1.00 51.15 C ATOM 132 O GLY A 9 14.013 9.957 1.145 1.00 61.51 O ATOM 0 H GLY A 9 14.416 7.215 -1.823 1.00 31.21 H new ATOM 0 HA2 GLY A 9 14.880 10.086 -1.262 1.00 23.03 H new ATOM 0 HA3 GLY A 9 13.349 9.322 -1.645 1.00 23.03 H new ATOM 136 N VAL A 10 13.775 7.742 0.753 1.00 51.14 N ATOM 137 CA VAL A 10 13.494 7.413 2.140 1.00 42.42 C ATOM 138 C VAL A 10 14.745 7.669 2.983 1.00 12.32 C ATOM 139 O VAL A 10 14.675 8.330 4.018 1.00 23.15 O ATOM 140 CB VAL A 10 12.987 5.974 2.244 1.00 21.52 C ATOM 141 CG1 VAL A 10 14.146 4.999 2.463 1.00 71.35 C ATOM 142 CG2 VAL A 10 11.941 5.840 3.353 1.00 64.40 C ATOM 0 H VAL A 10 13.773 6.945 0.117 1.00 51.14 H new ATOM 0 HA VAL A 10 12.702 8.051 2.531 1.00 42.42 H new ATOM 0 HB VAL A 10 12.508 5.718 1.299 1.00 21.52 H new ATOM 0 HG11 VAL A 10 13.758 3.983 2.534 1.00 71.35 H new ATOM 0 HG12 VAL A 10 14.840 5.065 1.625 1.00 71.35 H new ATOM 0 HG13 VAL A 10 14.666 5.254 3.386 1.00 71.35 H new ATOM 0 HG21 VAL A 10 11.597 4.807 3.406 1.00 64.40 H new ATOM 0 HG22 VAL A 10 12.384 6.124 4.307 1.00 64.40 H new ATOM 0 HG23 VAL A 10 11.096 6.493 3.137 1.00 64.40 H new ATOM 152 N ARG A 11 15.860 7.133 2.509 1.00 75.13 N ATOM 153 CA ARG A 11 17.124 7.295 3.206 1.00 31.02 C ATOM 154 C ARG A 11 17.543 8.766 3.210 1.00 43.41 C ATOM 155 O ARG A 11 18.036 9.273 4.217 1.00 61.51 O ATOM 156 CB ARG A 11 18.225 6.459 2.551 1.00 44.51 C ATOM 157 CG ARG A 11 18.462 6.902 1.105 1.00 25.45 C ATOM 158 CD ARG A 11 19.051 5.761 0.273 1.00 75.24 C ATOM 159 NE ARG A 11 20.115 5.073 1.037 1.00 43.25 N ATOM 160 CZ ARG A 11 20.928 4.127 0.519 1.00 52.40 C ATOM 161 NH1 ARG A 11 20.804 3.748 -0.771 1.00 15.42 N ATOM 162 NH2 ARG A 11 21.846 3.579 1.293 1.00 74.30 N ATOM 0 H ARG A 11 15.914 6.586 1.650 1.00 75.13 H new ATOM 0 HA ARG A 11 16.984 6.951 4.231 1.00 31.02 H new ATOM 0 HB2 ARG A 11 19.149 6.557 3.121 1.00 44.51 H new ATOM 0 HB3 ARG A 11 17.948 5.405 2.572 1.00 44.51 H new ATOM 0 HG2 ARG A 11 17.522 7.232 0.663 1.00 25.45 H new ATOM 0 HG3 ARG A 11 19.139 7.756 1.089 1.00 25.45 H new ATOM 0 HD2 ARG A 11 18.267 5.052 0.007 1.00 75.24 H new ATOM 0 HD3 ARG A 11 19.457 6.152 -0.660 1.00 75.24 H new ATOM 0 HE ARG A 11 20.242 5.329 2.016 1.00 43.25 H new ATOM 0 HH11 ARG A 11 20.092 4.177 -1.362 1.00 15.42 H new ATOM 0 HH12 ARG A 11 21.422 3.033 -1.154 1.00 15.42 H new ATOM 0 HH21 ARG A 11 21.933 3.871 2.266 1.00 74.30 H new ATOM 0 HH22 ARG A 11 22.468 2.863 0.918 1.00 74.30 H new ATOM 175 N ASN A 12 17.332 9.412 2.072 1.00 25.41 N ATOM 176 CA ASN A 12 17.683 10.815 1.931 1.00 35.25 C ATOM 177 C ASN A 12 16.909 11.635 2.965 1.00 15.14 C ATOM 178 O ASN A 12 17.311 12.746 3.309 1.00 34.42 O ATOM 179 CB ASN A 12 17.315 11.338 0.542 1.00 74.34 C ATOM 180 CG ASN A 12 18.528 11.320 -0.390 1.00 21.20 C ATOM 181 OD1 ASN A 12 18.995 12.343 -0.863 1.00 70.24 O ATOM 182 ND2 ASN A 12 19.011 10.103 -0.626 1.00 2.42 N ATOM 0 H ASN A 12 16.922 8.989 1.239 1.00 25.41 H new ATOM 0 HA ASN A 12 18.759 10.910 2.078 1.00 35.25 H new ATOM 0 HB2 ASN A 12 16.518 10.727 0.119 1.00 74.34 H new ATOM 0 HB3 ASN A 12 16.929 12.354 0.623 1.00 74.34 H new ATOM 0 HD21 ASN A 12 19.820 9.985 -1.235 1.00 2.42 H new ATOM 0 HD22 ASN A 12 18.572 9.288 -0.198 1.00 2.42 H new ATOM 189 N ASN A 13 15.812 11.056 3.432 1.00 11.41 N ATOM 190 CA ASN A 13 14.978 11.720 4.420 1.00 50.02 C ATOM 191 C ASN A 13 15.449 11.331 5.823 1.00 41.43 C ATOM 192 O ASN A 13 15.101 11.988 6.803 1.00 54.25 O ATOM 193 CB ASN A 13 13.514 11.297 4.279 1.00 45.14 C ATOM 194 CG ASN A 13 12.790 12.164 3.247 1.00 63.14 C ATOM 195 OD1 ASN A 13 11.676 12.616 3.450 1.00 54.10 O ATOM 196 ND2 ASN A 13 13.484 12.370 2.131 1.00 70.44 N ATOM 0 H ASN A 13 15.482 10.135 3.145 1.00 11.41 H new ATOM 0 HA ASN A 13 15.060 12.795 4.262 1.00 50.02 H new ATOM 0 HB2 ASN A 13 13.461 10.250 3.981 1.00 45.14 H new ATOM 0 HB3 ASN A 13 13.013 11.379 5.244 1.00 45.14 H new ATOM 0 HD21 ASN A 13 13.087 12.936 1.381 1.00 70.44 H new ATOM 0 HD22 ASN A 13 14.413 11.962 2.025 1.00 70.44 H new ATOM 203 N TYR A 14 16.234 10.265 5.874 1.00 1.34 N ATOM 204 CA TYR A 14 16.757 9.781 7.141 1.00 54.41 C ATOM 205 C TYR A 14 17.980 10.591 7.574 1.00 24.14 C ATOM 206 O TYR A 14 18.101 10.965 8.740 1.00 32.41 O ATOM 207 CB TYR A 14 17.179 8.332 6.896 1.00 25.42 C ATOM 208 CG TYR A 14 18.677 8.080 7.086 1.00 74.42 C ATOM 209 CD1 TYR A 14 19.261 8.289 8.319 1.00 70.05 C ATOM 210 CD2 TYR A 14 19.443 7.643 6.024 1.00 12.12 C ATOM 211 CE1 TYR A 14 20.670 8.052 8.497 1.00 61.20 C ATOM 212 CE2 TYR A 14 20.852 7.406 6.203 1.00 51.04 C ATOM 213 CZ TYR A 14 21.396 7.622 7.430 1.00 11.02 C ATOM 214 OH TYR A 14 22.727 7.398 7.599 1.00 52.12 O ATOM 0 H TYR A 14 16.521 9.723 5.059 1.00 1.34 H new ATOM 0 HA TYR A 14 16.006 9.870 7.926 1.00 54.41 H new ATOM 0 HB2 TYR A 14 16.623 7.683 7.573 1.00 25.42 H new ATOM 0 HB3 TYR A 14 16.899 8.049 5.881 1.00 25.42 H new ATOM 0 HD1 TYR A 14 18.661 8.630 9.150 1.00 70.05 H new ATOM 0 HD2 TYR A 14 18.986 7.479 5.059 1.00 12.12 H new ATOM 0 HE1 TYR A 14 21.140 8.212 9.456 1.00 61.20 H new ATOM 0 HE2 TYR A 14 21.463 7.064 5.381 1.00 51.04 H new ATOM 0 HH TYR A 14 23.117 7.093 6.753 1.00 52.12 H new ATOM 224 N LYS A 15 18.858 10.838 6.613 1.00 73.22 N ATOM 225 CA LYS A 15 20.068 11.596 6.880 1.00 11.25 C ATOM 226 C LYS A 15 19.691 12.964 7.454 1.00 23.30 C ATOM 227 O LYS A 15 20.521 13.633 8.068 1.00 34.25 O ATOM 228 CB LYS A 15 20.940 11.674 5.626 1.00 53.54 C ATOM 229 CG LYS A 15 20.093 11.976 4.388 1.00 73.15 C ATOM 230 CD LYS A 15 20.703 13.116 3.570 1.00 41.01 C ATOM 231 CE LYS A 15 20.296 14.477 4.138 1.00 53.12 C ATOM 232 NZ LYS A 15 20.623 15.557 3.180 1.00 2.13 N ATOM 0 H LYS A 15 18.755 10.526 5.647 1.00 73.22 H new ATOM 0 HA LYS A 15 20.676 11.091 7.631 1.00 11.25 H new ATOM 0 HB2 LYS A 15 21.696 12.449 5.752 1.00 53.54 H new ATOM 0 HB3 LYS A 15 21.470 10.731 5.488 1.00 53.54 H new ATOM 0 HG2 LYS A 15 20.015 11.082 3.770 1.00 73.15 H new ATOM 0 HG3 LYS A 15 19.081 12.243 4.692 1.00 73.15 H new ATOM 0 HD2 LYS A 15 21.789 13.028 3.571 1.00 41.01 H new ATOM 0 HD3 LYS A 15 20.377 13.039 2.533 1.00 41.01 H new ATOM 0 HE2 LYS A 15 19.227 14.484 4.352 1.00 53.12 H new ATOM 0 HE3 LYS A 15 20.811 14.652 5.083 1.00 53.12 H new ATOM 0 HZ1 LYS A 15 20.340 16.474 3.581 1.00 2.13 H new ATOM 0 HZ2 LYS A 15 21.647 15.560 2.996 1.00 2.13 H new ATOM 0 HZ3 LYS A 15 20.112 15.397 2.288 1.00 2.13 H new ATOM 245 N SER A 16 18.440 13.338 7.233 1.00 51.21 N ATOM 246 CA SER A 16 17.943 14.614 7.720 1.00 22.11 C ATOM 247 C SER A 16 17.743 14.553 9.236 1.00 50.13 C ATOM 248 O SER A 16 18.225 15.419 9.964 1.00 21.15 O ATOM 249 CB SER A 16 16.634 14.996 7.027 1.00 42.43 C ATOM 250 OG SER A 16 15.540 15.041 7.939 1.00 42.22 O ATOM 0 H SER A 16 17.755 12.780 6.723 1.00 51.21 H new ATOM 0 HA SER A 16 18.682 15.380 7.488 1.00 22.11 H new ATOM 0 HB2 SER A 16 16.748 15.969 6.549 1.00 42.43 H new ATOM 0 HB3 SER A 16 16.418 14.276 6.237 1.00 42.43 H new ATOM 0 HG SER A 16 14.723 15.290 7.458 1.00 42.22 H new ATOM 256 N ALA A 17 17.031 13.522 9.665 1.00 32.25 N ATOM 257 CA ALA A 17 16.761 13.337 11.081 1.00 32.31 C ATOM 258 C ALA A 17 18.079 13.097 11.820 1.00 12.23 C ATOM 259 O ALA A 17 18.126 13.156 13.048 1.00 73.20 O ATOM 260 CB ALA A 17 15.771 12.185 11.266 1.00 61.32 C ATOM 0 H ALA A 17 16.633 12.806 9.057 1.00 32.25 H new ATOM 0 HA ALA A 17 16.304 14.231 11.504 1.00 32.31 H new ATOM 0 HB1 ALA A 17 15.569 12.046 12.328 1.00 61.32 H new ATOM 0 HB2 ALA A 17 14.841 12.417 10.747 1.00 61.32 H new ATOM 0 HB3 ALA A 17 16.197 11.270 10.855 1.00 61.32 H new ATOM 266 N VAL A 18 19.117 12.832 11.041 1.00 4.54 N ATOM 267 CA VAL A 18 20.433 12.584 11.607 1.00 73.13 C ATOM 268 C VAL A 18 21.068 13.915 12.013 1.00 22.14 C ATOM 269 O VAL A 18 21.854 13.969 12.958 1.00 31.22 O ATOM 270 CB VAL A 18 21.287 11.792 10.615 1.00 23.42 C ATOM 271 CG1 VAL A 18 22.778 12.020 10.872 1.00 62.21 C ATOM 272 CG2 VAL A 18 20.944 10.301 10.664 1.00 0.41 C ATOM 0 H VAL A 18 19.074 12.783 10.023 1.00 4.54 H new ATOM 0 HA VAL A 18 20.354 11.974 12.507 1.00 73.13 H new ATOM 0 HB VAL A 18 21.060 12.155 9.613 1.00 23.42 H new ATOM 0 HG11 VAL A 18 23.363 11.446 10.154 1.00 62.21 H new ATOM 0 HG12 VAL A 18 23.008 13.080 10.763 1.00 62.21 H new ATOM 0 HG13 VAL A 18 23.027 11.697 11.883 1.00 62.21 H new ATOM 0 HG21 VAL A 18 21.565 9.761 9.949 1.00 0.41 H new ATOM 0 HG22 VAL A 18 21.129 9.918 11.668 1.00 0.41 H new ATOM 0 HG23 VAL A 18 19.893 10.161 10.410 1.00 0.41 H new ATOM 282 N GLY A 19 20.704 14.956 11.280 1.00 42.43 N ATOM 283 CA GLY A 19 21.229 16.284 11.552 1.00 31.21 C ATOM 284 C GLY A 19 20.963 16.691 13.003 1.00 41.43 C ATOM 285 O GLY A 19 21.894 16.995 13.747 1.00 43.35 O ATOM 0 H GLY A 19 20.052 14.907 10.497 1.00 42.43 H new ATOM 0 HA2 GLY A 19 22.301 16.303 11.356 1.00 31.21 H new ATOM 0 HA3 GLY A 19 20.769 17.006 10.878 1.00 31.21 H new ATOM 289 N PRO A 20 19.654 16.685 13.371 1.00 71.51 N ATOM 290 CA PRO A 20 19.254 17.050 14.719 1.00 33.21 C ATOM 291 C PRO A 20 19.574 15.928 15.709 1.00 31.01 C ATOM 292 O PRO A 20 19.745 16.177 16.901 1.00 1.53 O ATOM 293 CB PRO A 20 17.767 17.349 14.621 1.00 73.33 C ATOM 294 CG PRO A 20 17.294 16.695 13.332 1.00 24.24 C ATOM 295 CD PRO A 20 18.524 16.330 12.517 1.00 41.12 C ATOM 0 HA PRO A 20 19.797 17.916 15.099 1.00 33.21 H new ATOM 0 HB2 PRO A 20 17.231 16.949 15.482 1.00 73.33 H new ATOM 0 HB3 PRO A 20 17.585 18.424 14.603 1.00 73.33 H new ATOM 0 HG2 PRO A 20 16.702 15.806 13.550 1.00 24.24 H new ATOM 0 HG3 PRO A 20 16.653 17.375 12.772 1.00 24.24 H new ATOM 0 HD2 PRO A 20 18.534 15.269 12.269 1.00 41.12 H new ATOM 0 HD3 PRO A 20 18.552 16.878 11.575 1.00 41.12 H new ATOM 303 N ALA A 21 19.645 14.716 15.178 1.00 3.22 N ATOM 304 CA ALA A 21 19.942 13.555 16.000 1.00 1.31 C ATOM 305 C ALA A 21 21.238 13.802 16.775 1.00 0.41 C ATOM 306 O ALA A 21 21.454 13.214 17.833 1.00 4.04 O ATOM 307 CB ALA A 21 20.020 12.310 15.115 1.00 24.43 C ATOM 0 H ALA A 21 19.502 14.513 14.189 1.00 3.22 H new ATOM 0 HA ALA A 21 19.149 13.388 16.729 1.00 1.31 H new ATOM 0 HB1 ALA A 21 20.243 11.439 15.731 1.00 24.43 H new ATOM 0 HB2 ALA A 21 19.066 12.162 14.610 1.00 24.43 H new ATOM 0 HB3 ALA A 21 20.807 12.440 14.373 1.00 24.43 H new ATOM 313 N ASP A 22 22.066 14.674 16.218 1.00 62.41 N ATOM 314 CA ASP A 22 23.335 15.006 16.843 1.00 30.34 C ATOM 315 C ASP A 22 23.078 15.859 18.087 1.00 54.43 C ATOM 316 O ASP A 22 23.820 15.778 19.064 1.00 13.13 O ATOM 317 CB ASP A 22 24.224 15.811 15.893 1.00 74.50 C ATOM 318 CG ASP A 22 25.710 15.452 15.939 1.00 44.40 C ATOM 319 OD1 ASP A 22 26.167 14.532 15.245 1.00 45.33 O ATOM 320 OD2 ASP A 22 26.420 16.173 16.740 1.00 21.42 O ATOM 0 H ASP A 22 21.883 15.161 15.341 1.00 62.41 H new ATOM 0 HA ASP A 22 23.837 14.074 17.102 1.00 30.34 H new ATOM 0 HB2 ASP A 22 23.863 15.670 14.874 1.00 74.50 H new ATOM 0 HB3 ASP A 22 24.114 16.870 16.126 1.00 74.50 H new ATOM 326 N TRP A 23 22.024 16.659 18.009 1.00 73.41 N ATOM 327 CA TRP A 23 21.659 17.526 19.116 1.00 42.52 C ATOM 328 C TRP A 23 21.081 16.653 20.231 1.00 72.01 C ATOM 329 O TRP A 23 21.517 16.735 21.378 1.00 12.21 O ATOM 330 CB TRP A 23 20.698 18.625 18.658 1.00 41.14 C ATOM 331 CG TRP A 23 19.221 18.239 18.753 1.00 73.12 C ATOM 332 CD1 TRP A 23 18.342 18.086 17.753 1.00 72.01 C ATOM 333 CD2 TRP A 23 18.481 17.961 19.960 1.00 12.24 C ATOM 334 NE1 TRP A 23 17.095 17.731 18.226 1.00 54.54 N ATOM 335 CE2 TRP A 23 17.182 17.653 19.611 1.00 51.13 C ATOM 336 CE3 TRP A 23 18.895 17.970 21.304 1.00 64.22 C ATOM 337 CZ2 TRP A 23 16.192 17.331 20.547 1.00 71.24 C ATOM 338 CZ3 TRP A 23 17.894 17.646 22.227 1.00 20.40 C ATOM 339 CH2 TRP A 23 16.582 17.333 21.891 1.00 11.31 C ATOM 0 H TRP A 23 21.411 16.725 17.196 1.00 73.41 H new ATOM 0 HA TRP A 23 22.535 18.047 19.502 1.00 42.52 H new ATOM 0 HB2 TRP A 23 20.869 19.517 19.260 1.00 41.14 H new ATOM 0 HB3 TRP A 23 20.929 18.888 17.626 1.00 41.14 H new ATOM 0 HD1 TRP A 23 18.580 18.223 16.708 1.00 72.01 H new ATOM 0 HE1 TRP A 23 16.263 17.558 17.663 1.00 54.54 H new ATOM 0 HE3 TRP A 23 19.906 18.208 21.601 1.00 64.22 H new ATOM 0 HZ2 TRP A 23 15.182 17.094 20.248 1.00 71.24 H new ATOM 0 HZ3 TRP A 23 18.160 17.639 23.274 1.00 20.40 H new ATOM 0 HH2 TRP A 23 15.867 17.092 22.664 1.00 11.31 H new ATOM 350 N VAL A 24 20.108 15.836 19.855 1.00 52.34 N ATOM 351 CA VAL A 24 19.465 14.948 20.809 1.00 41.45 C ATOM 352 C VAL A 24 20.525 14.065 21.470 1.00 74.30 C ATOM 353 O VAL A 24 20.606 13.999 22.696 1.00 71.34 O ATOM 354 CB VAL A 24 18.364 14.144 20.115 1.00 72.11 C ATOM 355 CG1 VAL A 24 18.742 12.664 20.022 1.00 53.32 C ATOM 356 CG2 VAL A 24 17.022 14.324 20.828 1.00 60.52 C ATOM 0 H VAL A 24 19.749 15.770 18.902 1.00 52.34 H new ATOM 0 HA VAL A 24 18.980 15.521 21.599 1.00 41.45 H new ATOM 0 HB VAL A 24 18.258 14.527 19.100 1.00 72.11 H new ATOM 0 HG11 VAL A 24 17.943 12.115 19.525 1.00 53.32 H new ATOM 0 HG12 VAL A 24 19.664 12.559 19.451 1.00 53.32 H new ATOM 0 HG13 VAL A 24 18.889 12.262 21.025 1.00 53.32 H new ATOM 0 HG21 VAL A 24 16.256 13.742 20.315 1.00 60.52 H new ATOM 0 HG22 VAL A 24 17.109 13.980 21.859 1.00 60.52 H new ATOM 0 HG23 VAL A 24 16.744 15.378 20.819 1.00 60.52 H new ATOM 366 N ILE A 25 21.310 13.408 20.629 1.00 31.53 N ATOM 367 CA ILE A 25 22.361 12.531 21.117 1.00 31.31 C ATOM 368 C ILE A 25 23.347 13.343 21.959 1.00 32.12 C ATOM 369 O ILE A 25 23.896 12.838 22.937 1.00 1.13 O ATOM 370 CB ILE A 25 23.016 11.782 19.955 1.00 61.30 C ATOM 371 CG1 ILE A 25 23.415 10.364 20.371 1.00 11.44 C ATOM 372 CG2 ILE A 25 24.202 12.569 19.394 1.00 11.41 C ATOM 373 CD1 ILE A 25 22.271 9.378 20.126 1.00 40.54 C ATOM 0 H ILE A 25 21.239 13.465 19.613 1.00 31.53 H new ATOM 0 HA ILE A 25 21.944 11.762 21.767 1.00 31.31 H new ATOM 0 HB ILE A 25 22.283 11.688 19.154 1.00 61.30 H new ATOM 0 HG12 ILE A 25 24.296 10.051 19.810 1.00 11.44 H new ATOM 0 HG13 ILE A 25 23.689 10.354 21.426 1.00 11.44 H new ATOM 0 HG21 ILE A 25 24.649 12.014 18.569 1.00 11.41 H new ATOM 0 HG22 ILE A 25 23.858 13.539 19.035 1.00 11.41 H new ATOM 0 HG23 ILE A 25 24.945 12.715 20.178 1.00 11.41 H new ATOM 0 HD11 ILE A 25 22.581 8.378 20.430 1.00 40.54 H new ATOM 0 HD12 ILE A 25 21.400 9.680 20.707 1.00 40.54 H new ATOM 0 HD13 ILE A 25 22.016 9.372 19.066 1.00 40.54 H new ATOM 385 N SER A 26 23.541 14.587 21.549 1.00 42.44 N ATOM 386 CA SER A 26 24.451 15.474 22.253 1.00 44.40 C ATOM 387 C SER A 26 23.910 15.776 23.652 1.00 23.31 C ATOM 388 O SER A 26 24.658 15.755 24.628 1.00 1.15 O ATOM 389 CB SER A 26 24.665 16.774 21.475 1.00 5.54 C ATOM 390 OG SER A 26 25.193 17.810 22.301 1.00 72.42 O ATOM 0 H SER A 26 23.083 15.002 20.738 1.00 42.44 H new ATOM 0 HA SER A 26 25.415 14.973 22.343 1.00 44.40 H new ATOM 0 HB2 SER A 26 25.345 16.591 20.643 1.00 5.54 H new ATOM 0 HB3 SER A 26 23.718 17.100 21.046 1.00 5.54 H new ATOM 0 HG SER A 26 25.317 18.623 21.767 1.00 72.42 H new ATOM 396 N ALA A 27 22.615 16.049 23.705 1.00 71.44 N ATOM 397 CA ALA A 27 21.965 16.354 24.968 1.00 70.31 C ATOM 398 C ALA A 27 21.883 15.082 25.814 1.00 33.14 C ATOM 399 O ALA A 27 21.903 15.147 27.043 1.00 64.05 O ATOM 400 CB ALA A 27 20.589 16.965 24.699 1.00 14.53 C ATOM 0 H ALA A 27 21.998 16.065 22.893 1.00 71.44 H new ATOM 0 HA ALA A 27 22.543 17.087 25.530 1.00 70.31 H new ATOM 0 HB1 ALA A 27 20.101 17.194 25.646 1.00 14.53 H new ATOM 0 HB2 ALA A 27 20.705 17.881 24.120 1.00 14.53 H new ATOM 0 HB3 ALA A 27 19.979 16.256 24.139 1.00 14.53 H new ATOM 406 N VAL A 28 21.791 13.955 25.124 1.00 20.20 N ATOM 407 CA VAL A 28 21.706 12.670 25.797 1.00 35.20 C ATOM 408 C VAL A 28 22.984 12.435 26.603 1.00 5.13 C ATOM 409 O VAL A 28 22.925 12.125 27.792 1.00 20.11 O ATOM 410 CB VAL A 28 21.430 11.563 24.778 1.00 73.43 C ATOM 411 CG1 VAL A 28 21.448 10.186 25.445 1.00 24.01 C ATOM 412 CG2 VAL A 28 20.104 11.803 24.053 1.00 60.33 C ATOM 0 H VAL A 28 21.773 13.905 24.105 1.00 20.20 H new ATOM 0 HA VAL A 28 20.873 12.662 26.500 1.00 35.20 H new ATOM 0 HB VAL A 28 22.227 11.586 24.035 1.00 73.43 H new ATOM 0 HG11 VAL A 28 21.249 9.417 24.698 1.00 24.01 H new ATOM 0 HG12 VAL A 28 22.426 10.012 25.893 1.00 24.01 H new ATOM 0 HG13 VAL A 28 20.682 10.147 26.219 1.00 24.01 H new ATOM 0 HG21 VAL A 28 19.932 11.002 23.334 1.00 60.33 H new ATOM 0 HG22 VAL A 28 19.291 11.821 24.778 1.00 60.33 H new ATOM 0 HG23 VAL A 28 20.143 12.758 23.529 1.00 60.33 H new ATOM 422 N ARG A 29 24.111 12.592 25.924 1.00 2.22 N ATOM 423 CA ARG A 29 25.403 12.401 26.562 1.00 14.34 C ATOM 424 C ARG A 29 25.680 13.537 27.549 1.00 43.42 C ATOM 425 O ARG A 29 26.417 13.357 28.517 1.00 12.24 O ATOM 426 CB ARG A 29 26.527 12.349 25.526 1.00 72.20 C ATOM 427 CG ARG A 29 27.080 13.748 25.246 1.00 61.50 C ATOM 428 CD ARG A 29 27.692 13.825 23.846 1.00 70.13 C ATOM 429 NE ARG A 29 28.004 12.464 23.354 1.00 42.50 N ATOM 430 CZ ARG A 29 29.187 11.843 23.546 1.00 45.43 C ATOM 431 NH1 ARG A 29 30.182 12.457 24.222 1.00 51.24 N ATOM 432 NH2 ARG A 29 29.358 10.627 23.062 1.00 35.12 N ATOM 0 H ARG A 29 24.156 12.849 24.938 1.00 2.22 H new ATOM 0 HA ARG A 29 25.372 11.451 27.095 1.00 14.34 H new ATOM 0 HB2 ARG A 29 27.328 11.703 25.885 1.00 72.20 H new ATOM 0 HB3 ARG A 29 26.154 11.910 24.601 1.00 72.20 H new ATOM 0 HG2 ARG A 29 26.281 14.484 25.339 1.00 61.50 H new ATOM 0 HG3 ARG A 29 27.834 14.001 25.991 1.00 61.50 H new ATOM 0 HD2 ARG A 29 26.999 14.317 23.164 1.00 70.13 H new ATOM 0 HD3 ARG A 29 28.599 14.429 23.869 1.00 70.13 H new ATOM 0 HE ARG A 29 27.280 11.964 22.838 1.00 42.50 H new ATOM 0 HH11 ARG A 29 30.043 13.397 24.592 1.00 51.24 H new ATOM 0 HH12 ARG A 29 31.073 11.980 24.363 1.00 51.24 H new ATOM 0 HH21 ARG A 29 28.602 10.170 22.552 1.00 35.12 H new ATOM 0 HH22 ARG A 29 30.246 10.144 23.198 1.00 35.12 H new ATOM 445 N GLY A 30 25.076 14.683 27.269 1.00 72.44 N ATOM 446 CA GLY A 30 25.249 15.848 28.119 1.00 32.01 C ATOM 447 C GLY A 30 24.445 15.706 29.414 1.00 44.25 C ATOM 448 O GLY A 30 24.877 16.165 30.470 1.00 65.31 O ATOM 0 H GLY A 30 24.466 14.829 26.465 1.00 72.44 H new ATOM 0 HA2 GLY A 30 26.305 15.977 28.355 1.00 32.01 H new ATOM 0 HA3 GLY A 30 24.930 16.743 27.585 1.00 32.01 H new ATOM 452 N PHE A 31 23.290 15.069 29.289 1.00 44.23 N ATOM 453 CA PHE A 31 22.423 14.861 30.435 1.00 14.35 C ATOM 454 C PHE A 31 22.920 13.697 31.295 1.00 15.22 C ATOM 455 O PHE A 31 22.668 13.658 32.498 1.00 34.25 O ATOM 456 CB PHE A 31 21.034 14.521 29.890 1.00 64.41 C ATOM 457 CG PHE A 31 20.296 13.448 30.693 1.00 23.32 C ATOM 458 CD1 PHE A 31 19.583 13.796 31.797 1.00 35.33 C ATOM 459 CD2 PHE A 31 20.354 12.146 30.303 1.00 51.20 C ATOM 460 CE1 PHE A 31 18.897 12.800 32.543 1.00 44.12 C ATOM 461 CE2 PHE A 31 19.669 11.151 31.048 1.00 32.44 C ATOM 462 CZ PHE A 31 18.955 11.498 32.153 1.00 50.55 C ATOM 0 H PHE A 31 22.935 14.690 28.411 1.00 44.23 H new ATOM 0 HA PHE A 31 22.408 15.756 31.057 1.00 14.35 H new ATOM 0 HB2 PHE A 31 20.429 15.428 29.873 1.00 64.41 H new ATOM 0 HB3 PHE A 31 21.132 14.185 28.858 1.00 64.41 H new ATOM 0 HD1 PHE A 31 19.538 14.830 32.107 1.00 35.33 H new ATOM 0 HD2 PHE A 31 20.921 11.870 29.427 1.00 51.20 H new ATOM 0 HE1 PHE A 31 18.330 13.077 33.419 1.00 44.12 H new ATOM 0 HE2 PHE A 31 19.715 10.118 30.738 1.00 32.44 H new ATOM 0 HZ PHE A 31 18.435 10.740 32.720 1.00 50.55 H new ATOM 472 N ILE A 32 23.617 12.778 30.644 1.00 75.21 N ATOM 473 CA ILE A 32 24.151 11.616 31.334 1.00 60.13 C ATOM 474 C ILE A 32 25.053 12.079 32.480 1.00 74.21 C ATOM 475 O ILE A 32 25.011 11.516 33.573 1.00 10.41 O ATOM 476 CB ILE A 32 24.846 10.678 30.344 1.00 3.45 C ATOM 477 CG1 ILE A 32 24.559 9.214 30.682 1.00 2.14 C ATOM 478 CG2 ILE A 32 26.347 10.968 30.277 1.00 23.45 C ATOM 479 CD1 ILE A 32 24.269 8.406 29.416 1.00 23.21 C ATOM 0 H ILE A 32 23.824 12.814 29.646 1.00 75.21 H new ATOM 0 HA ILE A 32 23.345 11.032 31.778 1.00 60.13 H new ATOM 0 HB ILE A 32 24.437 10.865 29.351 1.00 3.45 H new ATOM 0 HG12 ILE A 32 25.413 8.784 31.205 1.00 2.14 H new ATOM 0 HG13 ILE A 32 23.707 9.154 31.359 1.00 2.14 H new ATOM 0 HG21 ILE A 32 26.818 10.288 29.567 1.00 23.45 H new ATOM 0 HG22 ILE A 32 26.505 11.997 29.954 1.00 23.45 H new ATOM 0 HG23 ILE A 32 26.789 10.826 31.263 1.00 23.45 H new ATOM 0 HD11 ILE A 32 24.068 7.369 29.684 1.00 23.21 H new ATOM 0 HD12 ILE A 32 23.400 8.824 28.909 1.00 23.21 H new ATOM 0 HD13 ILE A 32 25.132 8.448 28.752 1.00 23.21 H new ATOM 491 N HIS A 33 25.847 13.099 32.191 1.00 55.33 N ATOM 492 CA HIS A 33 26.757 13.644 33.184 1.00 52.23 C ATOM 493 C HIS A 33 26.006 14.628 34.083 1.00 11.21 C ATOM 494 O HIS A 33 26.505 15.016 35.138 1.00 4.10 O ATOM 495 CB HIS A 33 27.981 14.270 32.513 1.00 62.22 C ATOM 496 CG HIS A 33 27.678 15.524 31.729 1.00 41.40 C ATOM 497 ND1 HIS A 33 27.610 16.776 32.315 1.00 43.41 N ATOM 498 CD2 HIS A 33 27.427 15.707 30.401 1.00 72.42 C ATOM 499 CE1 HIS A 33 27.329 17.664 31.373 1.00 43.43 C ATOM 500 NE2 HIS A 33 27.215 16.999 30.187 1.00 4.43 N ATOM 0 H HIS A 33 25.879 13.563 31.283 1.00 55.33 H new ATOM 0 HA HIS A 33 27.133 12.841 33.818 1.00 52.23 H new ATOM 0 HB2 HIS A 33 28.723 14.502 33.277 1.00 62.22 H new ATOM 0 HB3 HIS A 33 28.431 13.536 31.845 1.00 62.22 H new ATOM 0 HD1 HIS A 33 27.752 16.980 33.304 1.00 43.41 H new ATOM 0 HD2 HIS A 33 27.405 14.931 29.650 1.00 72.42 H new ATOM 0 HE1 HIS A 33 27.211 18.728 31.518 1.00 43.43 H new ATOM 508 N GLY A 34 24.818 15.004 33.633 1.00 72.44 N ATOM 509 CA GLY A 34 23.993 15.935 34.383 1.00 31.13 C ATOM 510 C GLY A 34 22.902 15.197 35.162 1.00 24.32 C ATOM 511 O GLY A 34 22.146 15.812 35.912 1.00 31.32 O ATOM 0 H GLY A 34 24.407 14.680 32.757 1.00 72.44 H new ATOM 0 HA2 GLY A 34 24.616 16.504 35.073 1.00 31.13 H new ATOM 0 HA3 GLY A 34 23.536 16.652 33.701 1.00 31.13 H new TER 515 GLY A 34