USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=9 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+ 141:sc= -0.431 (180deg=-0.695) USER MOD Single : A 3 HIS :FLIP no HD1:sc= -1.36 F(o=-2.6!,f=-1.4) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 92:sc= 0.0715 USER MOD Single : A 12 ASN :FLIP amide:sc= -0.9 F(o=-1.5!,f=-0.9) USER MOD Single : A 13 ASN : amide:sc= -5.31! C(o=-5.3!,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= -7.6! C(o=-7.6!,f=-8.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 2.804 -0.447 -0.638 1.00 21.14 N ATOM 2 CA VAL A 1 3.819 0.382 -0.011 1.00 45.42 C ATOM 3 C VAL A 1 3.729 1.803 -0.572 1.00 70.13 C ATOM 4 O VAL A 1 3.322 1.997 -1.717 1.00 2.32 O ATOM 5 CB VAL A 1 5.201 -0.248 -0.201 1.00 35.45 C ATOM 6 CG1 VAL A 1 5.331 -1.537 0.614 1.00 40.11 C ATOM 7 CG2 VAL A 1 5.488 -0.504 -1.681 1.00 60.04 C ATOM 0 H1 VAL A 1 3.194 -1.393 -0.823 1.00 21.14 H new ATOM 0 H2 VAL A 1 1.983 -0.529 -0.005 1.00 21.14 H new ATOM 0 H3 VAL A 1 2.508 -0.013 -1.536 1.00 21.14 H new ATOM 0 HA VAL A 1 3.650 0.445 1.064 1.00 45.42 H new ATOM 0 HB VAL A 1 5.945 0.458 0.167 1.00 35.45 H new ATOM 0 HG11 VAL A 1 6.322 -1.965 0.462 1.00 40.11 H new ATOM 0 HG12 VAL A 1 5.190 -1.314 1.672 1.00 40.11 H new ATOM 0 HG13 VAL A 1 4.574 -2.251 0.290 1.00 40.11 H new ATOM 0 HG21 VAL A 1 6.476 -0.952 -1.788 1.00 60.04 H new ATOM 0 HG22 VAL A 1 4.737 -1.182 -2.085 1.00 60.04 H new ATOM 0 HG23 VAL A 1 5.456 0.439 -2.226 1.00 60.04 H new ATOM 17 N PHE A 2 4.115 2.759 0.260 1.00 51.25 N ATOM 18 CA PHE A 2 4.082 4.156 -0.139 1.00 44.03 C ATOM 19 C PHE A 2 5.055 4.988 0.699 1.00 51.31 C ATOM 20 O PHE A 2 4.748 6.120 1.070 1.00 4.23 O ATOM 21 CB PHE A 2 2.658 4.658 0.105 1.00 1.04 C ATOM 22 CG PHE A 2 2.265 4.718 1.583 1.00 52.31 C ATOM 23 CD1 PHE A 2 1.952 3.576 2.251 1.00 62.55 C ATOM 24 CD2 PHE A 2 2.228 5.915 2.228 1.00 31.14 C ATOM 25 CE1 PHE A 2 1.587 3.632 3.622 1.00 64.52 C ATOM 26 CE2 PHE A 2 1.863 5.971 3.600 1.00 60.25 C ATOM 27 CZ PHE A 2 1.550 4.828 4.267 1.00 5.03 C ATOM 0 H PHE A 2 4.452 2.594 1.208 1.00 51.25 H new ATOM 0 HA PHE A 2 4.372 4.251 -1.185 1.00 44.03 H new ATOM 0 HB2 PHE A 2 2.555 5.653 -0.329 1.00 1.04 H new ATOM 0 HB3 PHE A 2 1.959 4.007 -0.420 1.00 1.04 H new ATOM 0 HD1 PHE A 2 1.981 2.626 1.739 1.00 62.55 H new ATOM 0 HD2 PHE A 2 2.476 6.822 1.697 1.00 31.14 H new ATOM 0 HE1 PHE A 2 1.339 2.724 4.152 1.00 64.52 H new ATOM 0 HE2 PHE A 2 1.834 6.921 4.113 1.00 60.25 H new ATOM 0 HZ PHE A 2 1.272 4.870 5.310 1.00 5.03 H new ATOM 37 N HIS A 3 6.208 4.395 0.972 1.00 13.34 N ATOM 38 CA HIS A 3 7.227 5.068 1.760 1.00 70.21 C ATOM 39 C HIS A 3 8.472 4.183 1.851 1.00 33.14 C ATOM 40 O HIS A 3 9.596 4.679 1.795 1.00 30.22 O ATOM 41 CB HIS A 3 6.679 5.464 3.132 1.00 3.43 C ATOM 42 CG HIS A 3 7.747 5.804 4.145 1.00 40.01 C ATOM 43 ND1 HIS A 3 8.813 5.081 4.592 1.00 70.14 N flip ATOM 44 CD2 HIS A 3 7.785 7.013 4.818 1.00 24.32 C flip ATOM 45 CE1 HIS A 3 9.468 5.809 5.488 1.00 74.12 C flip ATOM 46 NE2 HIS A 3 8.832 7.007 5.630 1.00 20.23 N flip ATOM 0 H HIS A 3 6.459 3.456 0.662 1.00 13.34 H new ATOM 0 HA HIS A 3 7.519 5.996 1.269 1.00 70.21 H new ATOM 0 HB2 HIS A 3 6.018 6.323 3.014 1.00 3.43 H new ATOM 0 HB3 HIS A 3 6.072 4.646 3.520 1.00 3.43 H new ATOM 0 HD2 HIS A 3 7.081 7.823 4.701 1.00 24.32 H new ATOM 0 HE1 HIS A 3 10.358 5.503 6.017 1.00 74.12 H new ATOM 0 HE2 HIS A 3 9.113 7.765 6.252 1.00 20.23 H new ATOM 54 N ALA A 4 8.229 2.888 1.991 1.00 71.12 N ATOM 55 CA ALA A 4 9.316 1.929 2.091 1.00 41.04 C ATOM 56 C ALA A 4 10.022 1.822 0.737 1.00 34.12 C ATOM 57 O ALA A 4 11.214 1.527 0.677 1.00 43.15 O ATOM 58 CB ALA A 4 8.768 0.584 2.570 1.00 31.45 C ATOM 0 H ALA A 4 7.295 2.480 2.038 1.00 71.12 H new ATOM 0 HA ALA A 4 10.053 2.260 2.823 1.00 41.04 H new ATOM 0 HB1 ALA A 4 9.584 -0.135 2.645 1.00 31.45 H new ATOM 0 HB2 ALA A 4 8.303 0.708 3.548 1.00 31.45 H new ATOM 0 HB3 ALA A 4 8.027 0.219 1.859 1.00 31.45 H new ATOM 64 N TYR A 5 9.255 2.067 -0.315 1.00 53.10 N ATOM 65 CA TYR A 5 9.791 2.002 -1.664 1.00 24.13 C ATOM 66 C TYR A 5 10.919 3.018 -1.855 1.00 23.12 C ATOM 67 O TYR A 5 11.145 3.869 -0.996 1.00 10.11 O ATOM 68 CB TYR A 5 8.633 2.362 -2.596 1.00 43.13 C ATOM 69 CG TYR A 5 8.407 3.867 -2.755 1.00 64.13 C ATOM 70 CD1 TYR A 5 8.390 4.683 -1.643 1.00 13.41 C ATOM 71 CD2 TYR A 5 8.221 4.408 -4.011 1.00 62.24 C ATOM 72 CE1 TYR A 5 8.177 6.100 -1.793 1.00 21.34 C ATOM 73 CE2 TYR A 5 8.009 5.824 -4.161 1.00 54.11 C ATOM 74 CZ TYR A 5 7.997 6.600 -3.044 1.00 50.23 C ATOM 75 OH TYR A 5 7.796 7.938 -3.186 1.00 21.22 O ATOM 0 H TYR A 5 8.266 2.311 -0.260 1.00 53.10 H new ATOM 0 HA TYR A 5 10.199 1.012 -1.868 1.00 24.13 H new ATOM 0 HB2 TYR A 5 8.822 1.928 -3.578 1.00 43.13 H new ATOM 0 HB3 TYR A 5 7.719 1.906 -2.216 1.00 43.13 H new ATOM 0 HD1 TYR A 5 8.536 4.260 -0.660 1.00 13.41 H new ATOM 0 HD2 TYR A 5 8.234 3.769 -4.882 1.00 62.24 H new ATOM 0 HE1 TYR A 5 8.161 6.750 -0.931 1.00 21.34 H new ATOM 0 HE2 TYR A 5 7.863 6.260 -5.138 1.00 54.11 H new ATOM 0 HH TYR A 5 7.684 8.153 -4.136 1.00 21.22 H new ATOM 85 N SER A 6 11.598 2.895 -2.986 1.00 52.21 N ATOM 86 CA SER A 6 12.697 3.792 -3.301 1.00 13.21 C ATOM 87 C SER A 6 13.516 4.078 -2.041 1.00 0.33 C ATOM 88 O SER A 6 13.257 5.052 -1.335 1.00 41.24 O ATOM 89 CB SER A 6 12.184 5.099 -3.909 1.00 11.34 C ATOM 90 OG SER A 6 11.556 4.891 -5.171 1.00 31.12 O ATOM 0 H SER A 6 11.408 2.187 -3.696 1.00 52.21 H new ATOM 0 HA SER A 6 13.335 3.306 -4.039 1.00 13.21 H new ATOM 0 HB2 SER A 6 11.475 5.564 -3.224 1.00 11.34 H new ATOM 0 HB3 SER A 6 13.015 5.794 -4.028 1.00 11.34 H new ATOM 0 HG SER A 6 10.595 4.751 -5.039 1.00 31.12 H new ATOM 96 N ALA A 7 14.488 3.212 -1.796 1.00 70.22 N ATOM 97 CA ALA A 7 15.347 3.359 -0.633 1.00 51.15 C ATOM 98 C ALA A 7 16.093 4.692 -0.722 1.00 21.25 C ATOM 99 O ALA A 7 16.346 5.334 0.296 1.00 12.35 O ATOM 100 CB ALA A 7 16.297 2.163 -0.546 1.00 44.30 C ATOM 0 H ALA A 7 14.700 2.405 -2.383 1.00 70.22 H new ATOM 0 HA ALA A 7 14.756 3.372 0.283 1.00 51.15 H new ATOM 0 HB1 ALA A 7 16.941 2.273 0.326 1.00 44.30 H new ATOM 0 HB2 ALA A 7 15.718 1.244 -0.456 1.00 44.30 H new ATOM 0 HB3 ALA A 7 16.910 2.119 -1.446 1.00 44.30 H new ATOM 106 N ARG A 8 16.425 5.068 -1.948 1.00 31.21 N ATOM 107 CA ARG A 8 17.137 6.312 -2.182 1.00 41.51 C ATOM 108 C ARG A 8 16.291 7.502 -1.724 1.00 5.33 C ATOM 109 O ARG A 8 16.797 8.617 -1.601 1.00 51.01 O ATOM 110 CB ARG A 8 17.480 6.480 -3.664 1.00 3.23 C ATOM 111 CG ARG A 8 18.992 6.400 -3.889 1.00 35.31 C ATOM 112 CD ARG A 8 19.599 5.228 -3.116 1.00 24.33 C ATOM 113 NE ARG A 8 18.611 4.132 -2.998 1.00 3.34 N ATOM 114 CZ ARG A 8 18.458 3.150 -3.910 1.00 70.45 C ATOM 115 NH1 ARG A 8 19.229 3.117 -5.018 1.00 53.24 N ATOM 116 NH2 ARG A 8 17.543 2.221 -3.704 1.00 21.24 N ATOM 0 H ARG A 8 16.214 4.533 -2.790 1.00 31.21 H new ATOM 0 HA ARG A 8 18.063 6.277 -1.608 1.00 41.51 H new ATOM 0 HB2 ARG A 8 16.980 5.706 -4.247 1.00 3.23 H new ATOM 0 HB3 ARG A 8 17.106 7.439 -4.021 1.00 3.23 H new ATOM 0 HG2 ARG A 8 19.200 6.285 -4.953 1.00 35.31 H new ATOM 0 HG3 ARG A 8 19.460 7.332 -3.571 1.00 35.31 H new ATOM 0 HD2 ARG A 8 20.493 4.869 -3.626 1.00 24.33 H new ATOM 0 HD3 ARG A 8 19.909 5.557 -2.124 1.00 24.33 H new ATOM 0 HE ARG A 8 18.008 4.119 -2.175 1.00 3.34 H new ATOM 0 HH11 ARG A 8 19.934 3.838 -5.170 1.00 53.24 H new ATOM 0 HH12 ARG A 8 19.107 2.371 -5.702 1.00 53.24 H new ATOM 0 HH21 ARG A 8 16.964 2.253 -2.865 1.00 21.24 H new ATOM 0 HH22 ARG A 8 17.415 1.472 -4.384 1.00 21.24 H new ATOM 129 N GLY A 9 15.019 7.225 -1.483 1.00 35.11 N ATOM 130 CA GLY A 9 14.098 8.259 -1.041 1.00 30.53 C ATOM 131 C GLY A 9 13.847 8.162 0.466 1.00 64.24 C ATOM 132 O GLY A 9 13.734 9.180 1.146 1.00 33.02 O ATOM 0 H GLY A 9 14.603 6.299 -1.585 1.00 35.11 H new ATOM 0 HA2 GLY A 9 14.505 9.241 -1.283 1.00 30.53 H new ATOM 0 HA3 GLY A 9 13.154 8.164 -1.577 1.00 30.53 H new ATOM 136 N VAL A 10 13.769 6.928 0.942 1.00 73.00 N ATOM 137 CA VAL A 10 13.534 6.685 2.355 1.00 33.02 C ATOM 138 C VAL A 10 14.765 7.117 3.154 1.00 12.12 C ATOM 139 O VAL A 10 14.647 7.852 4.134 1.00 61.14 O ATOM 140 CB VAL A 10 13.160 5.218 2.579 1.00 44.11 C ATOM 141 CG1 VAL A 10 14.406 4.370 2.845 1.00 14.03 C ATOM 142 CG2 VAL A 10 12.147 5.078 3.717 1.00 64.31 C ATOM 0 H VAL A 10 13.864 6.086 0.374 1.00 73.00 H new ATOM 0 HA VAL A 10 12.692 7.279 2.710 1.00 33.02 H new ATOM 0 HB VAL A 10 12.691 4.848 1.667 1.00 44.11 H new ATOM 0 HG11 VAL A 10 14.113 3.332 3.001 1.00 14.03 H new ATOM 0 HG12 VAL A 10 15.078 4.433 1.989 1.00 14.03 H new ATOM 0 HG13 VAL A 10 14.915 4.741 3.735 1.00 14.03 H new ATOM 0 HG21 VAL A 10 11.898 4.026 3.855 1.00 64.31 H new ATOM 0 HG22 VAL A 10 12.577 5.473 4.637 1.00 64.31 H new ATOM 0 HG23 VAL A 10 11.243 5.635 3.470 1.00 64.31 H new ATOM 152 N ARG A 11 15.918 6.643 2.706 1.00 31.53 N ATOM 153 CA ARG A 11 17.170 6.971 3.367 1.00 34.44 C ATOM 154 C ARG A 11 17.383 8.486 3.379 1.00 74.32 C ATOM 155 O ARG A 11 17.839 9.044 4.375 1.00 42.41 O ATOM 156 CB ARG A 11 18.354 6.301 2.667 1.00 0.34 C ATOM 157 CG ARG A 11 18.684 7.009 1.352 1.00 65.34 C ATOM 158 CD ARG A 11 19.661 6.180 0.514 1.00 54.22 C ATOM 159 NE ARG A 11 20.637 5.503 1.396 1.00 14.05 N ATOM 160 CZ ARG A 11 21.285 4.363 1.074 1.00 13.35 C ATOM 161 NH1 ARG A 11 21.065 3.763 -0.115 1.00 22.25 N ATOM 162 NH2 ARG A 11 22.136 3.845 1.940 1.00 60.22 N ATOM 0 H ARG A 11 16.012 6.034 1.893 1.00 31.53 H new ATOM 0 HA ARG A 11 17.112 6.601 4.391 1.00 34.44 H new ATOM 0 HB2 ARG A 11 19.225 6.317 3.322 1.00 0.34 H new ATOM 0 HB3 ARG A 11 18.121 5.254 2.472 1.00 0.34 H new ATOM 0 HG2 ARG A 11 17.768 7.179 0.787 1.00 65.34 H new ATOM 0 HG3 ARG A 11 19.117 7.987 1.560 1.00 65.34 H new ATOM 0 HD2 ARG A 11 19.114 5.441 -0.072 1.00 54.22 H new ATOM 0 HD3 ARG A 11 20.183 6.824 -0.193 1.00 54.22 H new ATOM 0 HE ARG A 11 20.833 5.924 2.304 1.00 14.05 H new ATOM 0 HH11 ARG A 11 20.405 4.171 -0.778 1.00 22.25 H new ATOM 0 HH12 ARG A 11 21.558 2.902 -0.351 1.00 22.25 H new ATOM 0 HH21 ARG A 11 22.295 4.305 2.836 1.00 60.22 H new ATOM 0 HH22 ARG A 11 22.634 2.984 1.713 1.00 60.22 H new ATOM 175 N ASN A 12 17.042 9.108 2.260 1.00 72.54 N ATOM 176 CA ASN A 12 17.190 10.547 2.128 1.00 0.03 C ATOM 177 C ASN A 12 16.356 11.242 3.207 1.00 64.31 C ATOM 178 O ASN A 12 16.621 12.391 3.557 1.00 60.21 O ATOM 179 CB ASN A 12 16.694 11.030 0.764 1.00 62.43 C ATOM 180 CG ASN A 12 17.864 11.252 -0.197 1.00 73.45 C ATOM 181 OD1 ASN A 12 18.487 10.133 -0.559 1.00 54.42 O flip ATOM 182 ND2 ASN A 12 18.180 12.364 -0.585 1.00 15.50 N flip ATOM 0 H ASN A 12 16.663 8.641 1.436 1.00 72.54 H new ATOM 0 HA ASN A 12 18.248 10.788 2.232 1.00 0.03 H new ATOM 0 HB2 ASN A 12 16.006 10.297 0.342 1.00 62.43 H new ATOM 0 HB3 ASN A 12 16.136 11.958 0.884 1.00 62.43 H new ATOM 0 HD21 ASN A 12 17.659 13.182 -0.268 1.00 15.50 H new ATOM 0 HD22 ASN A 12 18.965 12.476 -1.226 1.00 15.50 H new ATOM 189 N ASN A 13 15.366 10.515 3.704 1.00 41.23 N ATOM 190 CA ASN A 13 14.492 11.047 4.735 1.00 0.24 C ATOM 191 C ASN A 13 15.072 10.713 6.111 1.00 10.12 C ATOM 192 O ASN A 13 14.691 11.317 7.113 1.00 44.54 O ATOM 193 CB ASN A 13 13.096 10.428 4.648 1.00 71.33 C ATOM 194 CG ASN A 13 12.627 10.335 3.194 1.00 3.22 C ATOM 195 OD1 ASN A 13 11.988 9.382 2.780 1.00 23.12 O ATOM 196 ND2 ASN A 13 12.980 11.376 2.445 1.00 14.10 N ATOM 0 H ASN A 13 15.150 9.562 3.412 1.00 41.23 H new ATOM 0 HA ASN A 13 14.418 12.125 4.591 1.00 0.24 H new ATOM 0 HB2 ASN A 13 13.107 9.434 5.095 1.00 71.33 H new ATOM 0 HB3 ASN A 13 12.391 11.029 5.223 1.00 71.33 H new ATOM 0 HD21 ASN A 13 12.715 11.409 1.461 1.00 14.10 H new ATOM 0 HD22 ASN A 13 13.515 12.141 2.855 1.00 14.10 H new ATOM 203 N TYR A 14 15.984 9.752 6.116 1.00 34.31 N ATOM 204 CA TYR A 14 16.620 9.330 7.353 1.00 72.04 C ATOM 205 C TYR A 14 17.754 10.282 7.738 1.00 62.32 C ATOM 206 O TYR A 14 17.882 10.662 8.900 1.00 0.35 O ATOM 207 CB TYR A 14 17.205 7.944 7.074 1.00 2.12 C ATOM 208 CG TYR A 14 18.731 7.881 7.174 1.00 14.51 C ATOM 209 CD1 TYR A 14 19.356 8.157 8.373 1.00 15.13 C ATOM 210 CD2 TYR A 14 19.482 7.549 6.065 1.00 52.21 C ATOM 211 CE1 TYR A 14 20.791 8.098 8.467 1.00 2.23 C ATOM 212 CE2 TYR A 14 20.918 7.490 6.159 1.00 55.31 C ATOM 213 CZ TYR A 14 21.501 7.768 7.355 1.00 24.35 C ATOM 214 OH TYR A 14 22.857 7.712 7.444 1.00 23.03 O ATOM 0 H TYR A 14 16.298 9.253 5.283 1.00 34.31 H new ATOM 0 HA TYR A 14 15.901 9.323 8.172 1.00 72.04 H new ATOM 0 HB2 TYR A 14 16.775 7.231 7.778 1.00 2.12 H new ATOM 0 HB3 TYR A 14 16.903 7.628 6.076 1.00 2.12 H new ATOM 0 HD1 TYR A 14 18.768 8.417 9.241 1.00 15.13 H new ATOM 0 HD2 TYR A 14 18.993 7.333 5.127 1.00 52.21 H new ATOM 0 HE1 TYR A 14 21.293 8.311 9.399 1.00 2.23 H new ATOM 0 HE2 TYR A 14 21.518 7.231 5.299 1.00 55.31 H new ATOM 0 HH TYR A 14 23.232 7.463 6.573 1.00 23.03 H new ATOM 224 N LYS A 15 18.549 10.639 6.740 1.00 71.33 N ATOM 225 CA LYS A 15 19.668 11.539 6.959 1.00 23.34 C ATOM 226 C LYS A 15 19.155 12.844 7.572 1.00 64.51 C ATOM 227 O LYS A 15 19.926 13.604 8.156 1.00 13.11 O ATOM 228 CB LYS A 15 20.459 11.736 5.665 1.00 42.24 C ATOM 229 CG LYS A 15 19.520 11.943 4.475 1.00 51.53 C ATOM 230 CD LYS A 15 20.000 13.097 3.592 1.00 52.31 C ATOM 231 CE LYS A 15 19.271 14.396 3.943 1.00 3.02 C ATOM 232 NZ LYS A 15 20.164 15.303 4.698 1.00 4.30 N ATOM 0 H LYS A 15 18.440 10.321 5.777 1.00 71.33 H new ATOM 0 HA LYS A 15 20.371 11.107 7.671 1.00 23.34 H new ATOM 0 HB2 LYS A 15 21.120 12.597 5.766 1.00 42.24 H new ATOM 0 HB3 LYS A 15 21.093 10.867 5.486 1.00 42.24 H new ATOM 0 HG2 LYS A 15 19.467 11.027 3.886 1.00 51.53 H new ATOM 0 HG3 LYS A 15 18.512 12.150 4.834 1.00 51.53 H new ATOM 0 HD2 LYS A 15 21.074 13.233 3.718 1.00 52.31 H new ATOM 0 HD3 LYS A 15 19.830 12.852 2.543 1.00 52.31 H new ATOM 0 HE2 LYS A 15 18.931 14.887 3.031 1.00 3.02 H new ATOM 0 HE3 LYS A 15 18.384 14.173 4.535 1.00 3.02 H new ATOM 0 HZ1 LYS A 15 19.654 16.180 4.928 1.00 4.30 H new ATOM 0 HZ2 LYS A 15 20.468 14.838 5.577 1.00 4.30 H new ATOM 0 HZ3 LYS A 15 20.998 15.529 4.120 1.00 4.30 H new ATOM 245 N SER A 16 17.858 13.063 7.417 1.00 31.44 N ATOM 246 CA SER A 16 17.233 14.262 7.948 1.00 41.30 C ATOM 247 C SER A 16 17.116 14.162 9.470 1.00 3.02 C ATOM 248 O SER A 16 17.525 15.073 10.189 1.00 34.21 O ATOM 249 CB SER A 16 15.855 14.487 7.324 1.00 54.54 C ATOM 250 OG SER A 16 15.793 15.710 6.593 1.00 34.51 O ATOM 0 H SER A 16 17.223 12.430 6.931 1.00 31.44 H new ATOM 0 HA SER A 16 17.861 15.116 7.694 1.00 41.30 H new ATOM 0 HB2 SER A 16 15.617 13.656 6.660 1.00 54.54 H new ATOM 0 HB3 SER A 16 15.099 14.495 8.109 1.00 54.54 H new ATOM 0 HG SER A 16 14.898 15.816 6.209 1.00 34.51 H new ATOM 256 N ALA A 17 16.557 13.047 9.917 1.00 70.04 N ATOM 257 CA ALA A 17 16.381 12.816 11.340 1.00 23.33 C ATOM 258 C ALA A 17 17.753 12.733 12.012 1.00 24.32 C ATOM 259 O ALA A 17 17.853 12.784 13.237 1.00 32.11 O ATOM 260 CB ALA A 17 15.550 11.549 11.553 1.00 23.12 C ATOM 0 H ALA A 17 16.220 12.293 9.318 1.00 70.04 H new ATOM 0 HA ALA A 17 15.838 13.643 11.799 1.00 23.33 H new ATOM 0 HB1 ALA A 17 15.418 11.376 12.621 1.00 23.12 H new ATOM 0 HB2 ALA A 17 14.575 11.670 11.082 1.00 23.12 H new ATOM 0 HB3 ALA A 17 16.065 10.697 11.108 1.00 23.12 H new ATOM 266 N VAL A 18 18.777 12.606 11.181 1.00 62.11 N ATOM 267 CA VAL A 18 20.139 12.515 11.679 1.00 1.32 C ATOM 268 C VAL A 18 20.626 13.910 12.077 1.00 51.21 C ATOM 269 O VAL A 18 21.444 14.051 12.985 1.00 71.33 O ATOM 270 CB VAL A 18 21.035 11.845 10.636 1.00 73.45 C ATOM 271 CG1 VAL A 18 22.497 12.252 10.825 1.00 22.53 C ATOM 272 CG2 VAL A 18 20.879 10.323 10.676 1.00 0.11 C ATOM 0 H VAL A 18 18.691 12.564 10.166 1.00 62.11 H new ATOM 0 HA VAL A 18 20.178 11.890 12.571 1.00 1.32 H new ATOM 0 HB VAL A 18 20.717 12.189 9.652 1.00 73.45 H new ATOM 0 HG11 VAL A 18 23.112 11.761 10.070 1.00 22.53 H new ATOM 0 HG12 VAL A 18 22.590 13.333 10.722 1.00 22.53 H new ATOM 0 HG13 VAL A 18 22.833 11.952 11.818 1.00 22.53 H new ATOM 0 HG21 VAL A 18 21.527 9.871 9.925 1.00 0.11 H new ATOM 0 HG22 VAL A 18 21.157 9.955 11.664 1.00 0.11 H new ATOM 0 HG23 VAL A 18 19.842 10.058 10.468 1.00 0.11 H new ATOM 282 N GLY A 19 20.102 14.906 11.378 1.00 43.43 N ATOM 283 CA GLY A 19 20.473 16.285 11.646 1.00 3.35 C ATOM 284 C GLY A 19 20.231 16.642 13.114 1.00 13.34 C ATOM 285 O GLY A 19 21.153 17.051 13.818 1.00 31.02 O ATOM 0 H GLY A 19 19.423 14.785 10.626 1.00 43.43 H new ATOM 0 HA2 GLY A 19 21.524 16.437 11.399 1.00 3.35 H new ATOM 0 HA3 GLY A 19 19.895 16.952 11.006 1.00 3.35 H new ATOM 289 N PRO A 20 18.952 16.471 13.544 1.00 72.51 N ATOM 290 CA PRO A 20 18.576 16.770 14.915 1.00 23.12 C ATOM 291 C PRO A 20 19.079 15.686 15.871 1.00 44.03 C ATOM 292 O PRO A 20 19.277 15.942 17.057 1.00 12.54 O ATOM 293 CB PRO A 20 17.061 16.884 14.892 1.00 52.50 C ATOM 294 CG PRO A 20 16.610 16.191 13.617 1.00 72.40 C ATOM 295 CD PRO A 20 17.834 15.988 12.738 1.00 14.44 C ATOM 0 HA PRO A 20 19.026 17.692 15.282 1.00 23.12 H new ATOM 0 HB2 PRO A 20 16.620 16.412 15.770 1.00 52.50 H new ATOM 0 HB3 PRO A 20 16.748 17.928 14.901 1.00 52.50 H new ATOM 0 HG2 PRO A 20 16.143 15.234 13.848 1.00 72.40 H new ATOM 0 HG3 PRO A 20 15.864 16.793 13.099 1.00 72.40 H new ATOM 0 HD2 PRO A 20 17.961 14.939 12.472 1.00 14.44 H new ATOM 0 HD3 PRO A 20 17.749 16.545 11.805 1.00 14.44 H new ATOM 303 N ALA A 21 19.273 14.498 15.318 1.00 73.35 N ATOM 304 CA ALA A 21 19.749 13.374 16.106 1.00 63.13 C ATOM 305 C ALA A 21 21.041 13.771 16.822 1.00 24.35 C ATOM 306 O ALA A 21 21.380 13.203 17.860 1.00 73.33 O ATOM 307 CB ALA A 21 19.936 12.156 15.198 1.00 3.51 C ATOM 0 H ALA A 21 19.109 14.289 14.333 1.00 73.35 H new ATOM 0 HA ALA A 21 19.019 13.103 16.868 1.00 63.13 H new ATOM 0 HB1 ALA A 21 20.293 11.313 15.789 1.00 3.51 H new ATOM 0 HB2 ALA A 21 18.984 11.897 14.735 1.00 3.51 H new ATOM 0 HB3 ALA A 21 20.665 12.389 14.422 1.00 3.51 H new ATOM 313 N ASP A 22 21.728 14.743 16.241 1.00 3.00 N ATOM 314 CA ASP A 22 22.976 15.222 16.811 1.00 12.53 C ATOM 315 C ASP A 22 22.677 16.025 18.079 1.00 32.13 C ATOM 316 O ASP A 22 23.470 16.025 19.019 1.00 10.24 O ATOM 317 CB ASP A 22 23.712 16.141 15.833 1.00 35.43 C ATOM 318 CG ASP A 22 25.231 15.967 15.802 1.00 3.33 C ATOM 319 OD1 ASP A 22 25.827 15.386 16.722 1.00 52.13 O ATOM 320 OD2 ASP A 22 25.816 16.465 14.766 1.00 53.34 O ATOM 0 H ASP A 22 21.444 15.212 15.381 1.00 3.00 H new ATOM 0 HA ASP A 22 23.600 14.356 17.032 1.00 12.53 H new ATOM 0 HB2 ASP A 22 23.321 15.968 14.830 1.00 35.43 H new ATOM 0 HB3 ASP A 22 23.485 17.176 16.089 1.00 35.43 H new ATOM 326 N TRP A 23 21.531 16.689 18.064 1.00 15.03 N ATOM 327 CA TRP A 23 21.117 17.494 19.201 1.00 31.33 C ATOM 328 C TRP A 23 20.705 16.544 20.328 1.00 73.03 C ATOM 329 O TRP A 23 21.182 16.667 21.455 1.00 44.35 O ATOM 330 CB TRP A 23 20.007 18.471 18.807 1.00 64.41 C ATOM 331 CG TRP A 23 18.595 17.905 18.965 1.00 72.53 C ATOM 332 CD1 TRP A 23 17.694 17.655 18.005 1.00 52.24 C ATOM 333 CD2 TRP A 23 17.954 17.525 20.201 1.00 72.22 C ATOM 334 NE1 TRP A 23 16.524 17.145 18.529 1.00 32.11 N ATOM 335 CE2 TRP A 23 16.687 17.063 19.907 1.00 20.11 C ATOM 336 CE3 TRP A 23 18.429 17.570 21.523 1.00 12.03 C ATOM 337 CZ2 TRP A 23 15.790 16.611 20.883 1.00 44.32 C ATOM 338 CZ3 TRP A 23 17.521 17.115 22.487 1.00 55.22 C ATOM 339 CH2 TRP A 23 16.242 16.647 22.207 1.00 12.35 C ATOM 0 H TRP A 23 20.876 16.686 17.282 1.00 15.03 H new ATOM 0 HA TRP A 23 21.940 18.116 19.553 1.00 31.33 H new ATOM 0 HB2 TRP A 23 20.097 19.371 19.415 1.00 64.41 H new ATOM 0 HB3 TRP A 23 20.153 18.771 17.769 1.00 64.41 H new ATOM 0 HD1 TRP A 23 17.863 17.831 16.953 1.00 52.24 H new ATOM 0 HE1 TRP A 23 15.693 16.877 18.002 1.00 32.11 H new ATOM 0 HE3 TRP A 23 19.416 17.927 21.775 1.00 12.03 H new ATOM 0 HZ2 TRP A 23 14.803 16.254 20.628 1.00 44.32 H new ATOM 0 HZ3 TRP A 23 17.836 17.129 23.520 1.00 55.22 H new ATOM 0 HH2 TRP A 23 15.600 16.313 23.008 1.00 12.35 H new ATOM 350 N VAL A 24 19.822 15.618 19.984 1.00 20.41 N ATOM 351 CA VAL A 24 19.340 14.647 20.952 1.00 1.34 C ATOM 352 C VAL A 24 20.531 13.894 21.549 1.00 74.00 C ATOM 353 O VAL A 24 20.679 13.826 22.768 1.00 2.21 O ATOM 354 CB VAL A 24 18.313 13.721 20.298 1.00 23.41 C ATOM 355 CG1 VAL A 24 18.865 12.300 20.163 1.00 35.25 C ATOM 356 CG2 VAL A 24 16.996 13.726 21.076 1.00 53.43 C ATOM 0 H VAL A 24 19.428 15.519 19.048 1.00 20.41 H new ATOM 0 HA VAL A 24 18.828 15.148 21.773 1.00 1.34 H new ATOM 0 HB VAL A 24 18.111 14.099 19.296 1.00 23.41 H new ATOM 0 HG11 VAL A 24 18.116 11.661 19.695 1.00 35.25 H new ATOM 0 HG12 VAL A 24 19.764 12.316 19.547 1.00 35.25 H new ATOM 0 HG13 VAL A 24 19.109 11.909 21.151 1.00 35.25 H new ATOM 0 HG21 VAL A 24 16.284 13.060 20.590 1.00 53.43 H new ATOM 0 HG22 VAL A 24 17.174 13.385 22.096 1.00 53.43 H new ATOM 0 HG23 VAL A 24 16.590 14.737 21.098 1.00 53.43 H new ATOM 366 N ILE A 25 21.348 13.347 20.662 1.00 65.22 N ATOM 367 CA ILE A 25 22.521 12.601 21.085 1.00 23.14 C ATOM 368 C ILE A 25 23.440 13.519 21.894 1.00 13.22 C ATOM 369 O ILE A 25 24.093 13.075 22.837 1.00 11.43 O ATOM 370 CB ILE A 25 23.207 11.951 19.882 1.00 53.24 C ATOM 371 CG1 ILE A 25 23.796 10.590 20.255 1.00 20.51 C ATOM 372 CG2 ILE A 25 24.258 12.885 19.279 1.00 3.24 C ATOM 373 CD1 ILE A 25 22.742 9.486 20.141 1.00 3.11 C ATOM 0 H ILE A 25 21.221 13.405 19.652 1.00 65.22 H new ATOM 0 HA ILE A 25 22.232 11.779 21.740 1.00 23.14 H new ATOM 0 HB ILE A 25 22.454 11.775 19.114 1.00 53.24 H new ATOM 0 HG12 ILE A 25 24.638 10.363 19.601 1.00 20.51 H new ATOM 0 HG13 ILE A 25 24.183 10.624 21.273 1.00 20.51 H new ATOM 0 HG21 ILE A 25 24.730 12.398 18.426 1.00 3.24 H new ATOM 0 HG22 ILE A 25 23.779 13.808 18.951 1.00 3.24 H new ATOM 0 HG23 ILE A 25 25.014 13.115 20.030 1.00 3.24 H new ATOM 0 HD11 ILE A 25 23.187 8.529 20.412 1.00 3.11 H new ATOM 0 HD12 ILE A 25 21.913 9.704 20.814 1.00 3.11 H new ATOM 0 HD13 ILE A 25 22.374 9.438 19.116 1.00 3.11 H new ATOM 385 N SER A 26 23.460 14.783 21.496 1.00 63.43 N ATOM 386 CA SER A 26 24.288 15.767 22.172 1.00 53.23 C ATOM 387 C SER A 26 23.782 15.984 23.599 1.00 11.33 C ATOM 388 O SER A 26 24.573 16.044 24.540 1.00 53.14 O ATOM 389 CB SER A 26 24.303 17.092 21.407 1.00 41.21 C ATOM 390 OG SER A 26 24.757 18.172 22.219 1.00 64.15 O ATOM 0 H SER A 26 22.916 15.148 20.714 1.00 63.43 H new ATOM 0 HA SER A 26 25.309 15.388 22.209 1.00 53.23 H new ATOM 0 HB2 SER A 26 24.948 16.999 20.533 1.00 41.21 H new ATOM 0 HB3 SER A 26 23.300 17.311 21.041 1.00 41.21 H new ATOM 0 HG SER A 26 24.754 19.000 21.694 1.00 64.15 H new ATOM 396 N ALA A 27 22.467 16.096 23.716 1.00 10.14 N ATOM 397 CA ALA A 27 21.846 16.305 25.013 1.00 2.25 C ATOM 398 C ALA A 27 21.960 15.023 25.841 1.00 1.51 C ATOM 399 O ALA A 27 22.032 15.077 27.068 1.00 72.21 O ATOM 400 CB ALA A 27 20.394 16.747 24.819 1.00 22.15 C ATOM 0 H ALA A 27 21.814 16.046 22.934 1.00 10.14 H new ATOM 0 HA ALA A 27 22.357 17.097 25.560 1.00 2.25 H new ATOM 0 HB1 ALA A 27 19.928 16.904 25.792 1.00 22.15 H new ATOM 0 HB2 ALA A 27 20.370 17.677 24.251 1.00 22.15 H new ATOM 0 HB3 ALA A 27 19.848 15.976 24.276 1.00 22.15 H new ATOM 406 N VAL A 28 21.973 13.901 25.137 1.00 43.43 N ATOM 407 CA VAL A 28 22.077 12.608 25.791 1.00 43.20 C ATOM 408 C VAL A 28 23.412 12.523 26.534 1.00 11.32 C ATOM 409 O VAL A 28 23.447 12.196 27.719 1.00 31.32 O ATOM 410 CB VAL A 28 21.891 11.487 24.767 1.00 61.04 C ATOM 411 CG1 VAL A 28 22.114 10.116 25.408 1.00 70.11 C ATOM 412 CG2 VAL A 28 20.511 11.568 24.110 1.00 24.32 C ATOM 0 H VAL A 28 21.913 13.861 24.120 1.00 43.43 H new ATOM 0 HA VAL A 28 21.285 12.489 26.530 1.00 43.20 H new ATOM 0 HB VAL A 28 22.641 11.618 23.987 1.00 61.04 H new ATOM 0 HG11 VAL A 28 21.976 9.337 24.658 1.00 70.11 H new ATOM 0 HG12 VAL A 28 23.127 10.061 25.806 1.00 70.11 H new ATOM 0 HG13 VAL A 28 21.398 9.972 26.217 1.00 70.11 H new ATOM 0 HG21 VAL A 28 20.405 10.760 23.386 1.00 24.32 H new ATOM 0 HG22 VAL A 28 19.739 11.475 24.873 1.00 24.32 H new ATOM 0 HG23 VAL A 28 20.406 12.526 23.602 1.00 24.32 H new ATOM 422 N ARG A 29 24.478 12.824 25.807 1.00 12.41 N ATOM 423 CA ARG A 29 25.811 12.786 26.383 1.00 45.24 C ATOM 424 C ARG A 29 25.995 13.938 27.373 1.00 21.44 C ATOM 425 O ARG A 29 26.793 13.839 28.304 1.00 20.23 O ATOM 426 CB ARG A 29 26.884 12.882 25.295 1.00 15.33 C ATOM 427 CG ARG A 29 27.247 14.341 25.011 1.00 4.15 C ATOM 428 CD ARG A 29 27.778 14.507 23.586 1.00 72.51 C ATOM 429 NE ARG A 29 28.231 13.200 23.060 1.00 63.32 N ATOM 430 CZ ARG A 29 29.490 12.728 23.188 1.00 74.34 C ATOM 431 NH1 ARG A 29 30.432 13.453 23.826 1.00 11.34 N ATOM 432 NH2 ARG A 29 29.785 11.546 22.678 1.00 12.15 N ATOM 0 H ARG A 29 24.445 13.095 24.824 1.00 12.41 H new ATOM 0 HA ARG A 29 25.920 11.834 26.903 1.00 45.24 H new ATOM 0 HB2 ARG A 29 27.774 12.336 25.608 1.00 15.33 H new ATOM 0 HB3 ARG A 29 26.524 12.408 24.382 1.00 15.33 H new ATOM 0 HG2 ARG A 29 26.369 14.972 25.151 1.00 4.15 H new ATOM 0 HG3 ARG A 29 27.999 14.678 25.725 1.00 4.15 H new ATOM 0 HD2 ARG A 29 26.998 14.916 22.944 1.00 72.51 H new ATOM 0 HD3 ARG A 29 28.604 15.218 23.577 1.00 72.51 H new ATOM 0 HE ARG A 29 27.550 12.620 22.570 1.00 63.32 H new ATOM 0 HH11 ARG A 29 30.196 14.365 24.216 1.00 11.34 H new ATOM 0 HH12 ARG A 29 31.380 13.089 23.918 1.00 11.34 H new ATOM 0 HH21 ARG A 29 29.067 11.005 22.196 1.00 12.15 H new ATOM 0 HH22 ARG A 29 30.731 11.174 22.766 1.00 12.15 H new ATOM 445 N GLY A 30 25.243 15.003 27.139 1.00 3.13 N ATOM 446 CA GLY A 30 25.313 16.172 28.000 1.00 42.04 C ATOM 447 C GLY A 30 24.595 15.920 29.327 1.00 24.40 C ATOM 448 O GLY A 30 25.017 16.418 30.369 1.00 23.25 O ATOM 0 H GLY A 30 24.582 15.081 26.366 1.00 3.13 H new ATOM 0 HA2 GLY A 30 26.356 16.426 28.189 1.00 42.04 H new ATOM 0 HA3 GLY A 30 24.863 17.027 27.496 1.00 42.04 H new ATOM 452 N PHE A 31 23.523 15.146 29.245 1.00 31.03 N ATOM 453 CA PHE A 31 22.743 14.821 30.427 1.00 15.43 C ATOM 454 C PHE A 31 23.419 13.720 31.246 1.00 61.35 C ATOM 455 O PHE A 31 23.231 13.638 32.458 1.00 32.23 O ATOM 456 CB PHE A 31 21.383 14.317 29.941 1.00 73.34 C ATOM 457 CG PHE A 31 20.821 13.153 30.760 1.00 2.12 C ATOM 458 CD1 PHE A 31 20.126 13.399 31.903 1.00 4.31 C ATOM 459 CD2 PHE A 31 21.017 11.873 30.346 1.00 72.42 C ATOM 460 CE1 PHE A 31 19.605 12.319 32.664 1.00 41.32 C ATOM 461 CE2 PHE A 31 20.496 10.793 31.106 1.00 34.34 C ATOM 462 CZ PHE A 31 19.801 11.039 32.249 1.00 32.23 C ATOM 0 H PHE A 31 23.176 14.734 28.379 1.00 31.03 H new ATOM 0 HA PHE A 31 22.647 15.701 31.062 1.00 15.43 H new ATOM 0 HB2 PHE A 31 20.671 15.142 29.966 1.00 73.34 H new ATOM 0 HB3 PHE A 31 21.473 14.005 28.900 1.00 73.34 H new ATOM 0 HD1 PHE A 31 19.970 14.416 32.232 1.00 4.31 H new ATOM 0 HD2 PHE A 31 21.569 11.678 29.439 1.00 72.42 H new ATOM 0 HE1 PHE A 31 19.053 12.514 33.572 1.00 41.32 H new ATOM 0 HE2 PHE A 31 20.651 9.776 30.777 1.00 34.34 H new ATOM 0 HZ PHE A 31 19.405 10.217 32.827 1.00 32.23 H new ATOM 472 N ILE A 32 24.193 12.900 30.549 1.00 12.02 N ATOM 473 CA ILE A 32 24.898 11.807 31.196 1.00 23.21 C ATOM 474 C ILE A 32 25.789 12.367 32.307 1.00 34.33 C ATOM 475 O ILE A 32 25.868 11.793 33.392 1.00 21.13 O ATOM 476 CB ILE A 32 25.657 10.972 30.162 1.00 51.40 C ATOM 477 CG1 ILE A 32 25.569 9.481 30.490 1.00 21.51 C ATOM 478 CG2 ILE A 32 27.106 11.446 30.031 1.00 11.34 C ATOM 479 CD1 ILE A 32 25.319 8.655 29.226 1.00 21.04 C ATOM 0 H ILE A 32 24.347 12.971 29.543 1.00 12.02 H new ATOM 0 HA ILE A 32 24.191 11.124 31.667 1.00 23.21 H new ATOM 0 HB ILE A 32 25.182 11.116 29.191 1.00 51.40 H new ATOM 0 HG12 ILE A 32 26.494 9.154 30.965 1.00 21.51 H new ATOM 0 HG13 ILE A 32 24.765 9.309 31.206 1.00 21.51 H new ATOM 0 HG21 ILE A 32 27.623 10.836 29.290 1.00 11.34 H new ATOM 0 HG22 ILE A 32 27.120 12.489 29.716 1.00 11.34 H new ATOM 0 HG23 ILE A 32 27.608 11.351 30.994 1.00 11.34 H new ATOM 0 HD11 ILE A 32 25.261 7.598 29.487 1.00 21.04 H new ATOM 0 HD12 ILE A 32 24.381 8.967 28.767 1.00 21.04 H new ATOM 0 HD13 ILE A 32 26.137 8.810 28.522 1.00 21.04 H new ATOM 491 N HIS A 33 26.436 13.481 31.998 1.00 31.32 N ATOM 492 CA HIS A 33 27.317 14.125 32.957 1.00 24.42 C ATOM 493 C HIS A 33 26.494 15.000 33.904 1.00 50.43 C ATOM 494 O HIS A 33 26.991 15.438 34.941 1.00 74.34 O ATOM 495 CB HIS A 33 28.423 14.902 32.241 1.00 5.43 C ATOM 496 CG HIS A 33 27.933 16.117 31.490 1.00 74.21 C ATOM 497 ND1 HIS A 33 27.743 17.347 32.095 1.00 30.11 N ATOM 498 CD2 HIS A 33 27.596 16.277 30.178 1.00 51.11 C ATOM 499 CE1 HIS A 33 27.311 18.201 31.180 1.00 55.34 C ATOM 500 NE2 HIS A 33 27.219 17.536 29.992 1.00 5.31 N ATOM 0 H HIS A 33 26.368 13.954 31.097 1.00 31.32 H new ATOM 0 HA HIS A 33 27.818 13.369 33.562 1.00 24.42 H new ATOM 0 HB2 HIS A 33 29.165 15.216 32.975 1.00 5.43 H new ATOM 0 HB3 HIS A 33 28.928 14.235 31.542 1.00 5.43 H new ATOM 0 HD1 HIS A 33 27.908 17.560 33.079 1.00 30.11 H new ATOM 0 HD2 HIS A 33 27.630 15.509 29.419 1.00 51.11 H new ATOM 0 HE1 HIS A 33 27.073 19.241 31.345 1.00 55.34 H new ATOM 508 N GLY A 34 25.249 15.230 33.513 1.00 41.32 N ATOM 509 CA GLY A 34 24.352 16.046 34.313 1.00 32.03 C ATOM 510 C GLY A 34 22.984 15.375 34.459 1.00 43.51 C ATOM 511 O GLY A 34 22.142 15.835 35.229 1.00 44.33 O ATOM 0 H GLY A 34 24.840 14.865 32.652 1.00 41.32 H new ATOM 0 HA2 GLY A 34 24.787 16.212 35.299 1.00 32.03 H new ATOM 0 HA3 GLY A 34 24.233 17.025 33.848 1.00 32.03 H new TER 515 GLY A 34