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+ -157:sc= -0.166 (180deg=-1.14) USER MOD Single : A 3 HIS :FLIP no HD1:sc= -0.645 F(o=-1.8!,f=-0.65) 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= -0.944 F(o=-2.1!,f=-0.94) USER MOD Single : A 13 ASN :FLIP amide:sc= -0.44 F(o=-2.1,f=-0.44) 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 98:sc= 1.01 USER MOD Single : A 33 HIS : no HE2:sc= -7.42! C(o=-7.4!,f=-8.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 8.905 -0.310 4.706 1.00 40.30 N ATOM 2 CA VAL A 1 8.487 0.795 3.860 1.00 44.32 C ATOM 3 C VAL A 1 7.414 0.308 2.884 1.00 24.32 C ATOM 4 O VAL A 1 7.511 -0.797 2.351 1.00 51.50 O ATOM 5 CB VAL A 1 9.702 1.404 3.157 1.00 43.41 C ATOM 6 CG1 VAL A 1 10.906 1.468 4.099 1.00 20.11 C ATOM 7 CG2 VAL A 1 10.044 0.630 1.882 1.00 33.34 C ATOM 0 H1 VAL A 1 9.312 0.062 5.588 1.00 40.30 H new ATOM 0 H2 VAL A 1 8.083 -0.907 4.929 1.00 40.30 H new ATOM 0 H3 VAL A 1 9.620 -0.878 4.207 1.00 40.30 H new ATOM 0 HA VAL A 1 8.043 1.589 4.461 1.00 44.32 H new ATOM 0 HB VAL A 1 9.446 2.424 2.871 1.00 43.41 H new ATOM 0 HG11 VAL A 1 11.756 1.905 3.574 1.00 20.11 H new ATOM 0 HG12 VAL A 1 10.659 2.083 4.964 1.00 20.11 H new ATOM 0 HG13 VAL A 1 11.163 0.462 4.430 1.00 20.11 H new ATOM 0 HG21 VAL A 1 10.911 1.084 1.402 1.00 33.34 H new ATOM 0 HG22 VAL A 1 10.270 -0.406 2.135 1.00 33.34 H new ATOM 0 HG23 VAL A 1 9.195 0.660 1.199 1.00 33.34 H new ATOM 17 N PHE A 2 6.416 1.155 2.680 1.00 25.03 N ATOM 18 CA PHE A 2 5.326 0.824 1.778 1.00 4.21 C ATOM 19 C PHE A 2 4.512 2.070 1.422 1.00 65.23 C ATOM 20 O PHE A 2 3.283 2.034 1.426 1.00 50.33 O ATOM 21 CB PHE A 2 4.423 -0.168 2.513 1.00 11.22 C ATOM 22 CG PHE A 2 3.650 0.444 3.684 1.00 61.34 C ATOM 23 CD1 PHE A 2 4.264 0.624 4.884 1.00 40.44 C ATOM 24 CD2 PHE A 2 2.349 0.807 3.524 1.00 61.41 C ATOM 25 CE1 PHE A 2 3.547 1.192 5.970 1.00 52.12 C ATOM 26 CE2 PHE A 2 1.632 1.374 4.610 1.00 11.10 C ATOM 27 CZ PHE A 2 2.246 1.555 5.810 1.00 32.10 C ATOM 0 H PHE A 2 6.339 2.070 3.124 1.00 25.03 H new ATOM 0 HA PHE A 2 5.722 0.405 0.853 1.00 4.21 H new ATOM 0 HB2 PHE A 2 3.712 -0.591 1.803 1.00 11.22 H new ATOM 0 HB3 PHE A 2 5.032 -0.992 2.884 1.00 11.22 H new ATOM 0 HD1 PHE A 2 5.297 0.335 5.011 1.00 40.44 H new ATOM 0 HD2 PHE A 2 1.862 0.664 2.571 1.00 61.41 H new ATOM 0 HE1 PHE A 2 4.035 1.336 6.923 1.00 52.12 H new ATOM 0 HE2 PHE A 2 0.599 1.662 4.483 1.00 11.10 H new ATOM 0 HZ PHE A 2 1.700 1.987 6.636 1.00 32.10 H new ATOM 37 N HIS A 3 5.231 3.142 1.122 1.00 24.41 N ATOM 38 CA HIS A 3 4.591 4.396 0.764 1.00 23.00 C ATOM 39 C HIS A 3 5.658 5.430 0.396 1.00 34.42 C ATOM 40 O HIS A 3 5.473 6.214 -0.533 1.00 14.33 O ATOM 41 CB HIS A 3 3.665 4.872 1.885 1.00 41.53 C ATOM 42 CG HIS A 3 3.497 6.372 1.946 1.00 35.12 C ATOM 43 ND1 HIS A 3 4.401 7.361 2.198 1.00 31.11 N flip ATOM 44 CD2 HIS A 3 2.281 6.999 1.735 1.00 64.01 C flip ATOM 45 CE1 HIS A 3 3.773 8.529 2.142 1.00 41.33 C flip ATOM 46 NE2 HIS A 3 2.458 8.306 1.856 1.00 21.30 N flip ATOM 0 H HIS A 3 6.251 3.168 1.120 1.00 24.41 H new ATOM 0 HA HIS A 3 3.960 4.250 -0.112 1.00 23.00 H new ATOM 0 HB2 HIS A 3 2.686 4.412 1.754 1.00 41.53 H new ATOM 0 HB3 HIS A 3 4.057 4.521 2.840 1.00 41.53 H new ATOM 0 HD2 HIS A 3 1.347 6.506 1.510 1.00 64.01 H new ATOM 0 HE1 HIS A 3 4.228 9.496 2.297 1.00 41.33 H new ATOM 0 HE2 HIS A 3 1.737 9.021 1.753 1.00 21.30 H new ATOM 54 N ALA A 4 6.751 5.397 1.144 1.00 33.42 N ATOM 55 CA ALA A 4 7.847 6.321 0.909 1.00 71.23 C ATOM 56 C ALA A 4 8.518 5.981 -0.424 1.00 34.33 C ATOM 57 O ALA A 4 8.899 6.875 -1.177 1.00 52.20 O ATOM 58 CB ALA A 4 8.824 6.264 2.085 1.00 41.34 C ATOM 0 H ALA A 4 6.901 4.744 1.914 1.00 33.42 H new ATOM 0 HA ALA A 4 7.478 7.345 0.841 1.00 71.23 H new ATOM 0 HB1 ALA A 4 9.646 6.957 1.909 1.00 41.34 H new ATOM 0 HB2 ALA A 4 8.305 6.542 3.003 1.00 41.34 H new ATOM 0 HB3 ALA A 4 9.217 5.252 2.183 1.00 41.34 H new ATOM 64 N TYR A 5 8.641 4.686 -0.674 1.00 23.52 N ATOM 65 CA TYR A 5 9.259 4.216 -1.902 1.00 43.12 C ATOM 66 C TYR A 5 10.600 4.914 -2.143 1.00 74.20 C ATOM 67 O TYR A 5 11.046 5.711 -1.319 1.00 35.30 O ATOM 68 CB TYR A 5 8.294 4.589 -3.029 1.00 41.11 C ATOM 69 CG TYR A 5 7.292 3.488 -3.380 1.00 32.31 C ATOM 70 CD1 TYR A 5 6.663 2.782 -2.375 1.00 35.44 C ATOM 71 CD2 TYR A 5 7.017 3.200 -4.701 1.00 52.13 C ATOM 72 CE1 TYR A 5 5.719 1.745 -2.705 1.00 21.13 C ATOM 73 CE2 TYR A 5 6.073 2.164 -5.031 1.00 64.54 C ATOM 74 CZ TYR A 5 5.471 1.487 -4.017 1.00 1.12 C ATOM 75 OH TYR A 5 4.580 0.508 -4.329 1.00 1.04 O ATOM 0 H TYR A 5 8.323 3.947 -0.047 1.00 23.52 H new ATOM 0 HA TYR A 5 9.448 3.144 -1.851 1.00 43.12 H new ATOM 0 HB2 TYR A 5 7.746 5.487 -2.742 1.00 41.11 H new ATOM 0 HB3 TYR A 5 8.871 4.839 -3.920 1.00 41.11 H new ATOM 0 HD1 TYR A 5 6.878 3.007 -1.341 1.00 35.44 H new ATOM 0 HD2 TYR A 5 7.510 3.752 -5.488 1.00 52.13 H new ATOM 0 HE1 TYR A 5 5.220 1.185 -1.928 1.00 21.13 H new ATOM 0 HE2 TYR A 5 5.848 1.930 -6.061 1.00 64.54 H new ATOM 0 HH TYR A 5 4.502 0.435 -5.303 1.00 1.04 H new ATOM 85 N SER A 6 11.204 4.589 -3.276 1.00 65.31 N ATOM 86 CA SER A 6 12.485 5.174 -3.636 1.00 12.13 C ATOM 87 C SER A 6 13.418 5.178 -2.423 1.00 34.11 C ATOM 88 O SER A 6 13.394 6.109 -1.620 1.00 13.32 O ATOM 89 CB SER A 6 12.309 6.595 -4.174 1.00 53.33 C ATOM 90 OG SER A 6 11.430 6.636 -5.295 1.00 54.22 O ATOM 0 H SER A 6 10.830 3.928 -3.957 1.00 65.31 H new ATOM 0 HA SER A 6 12.928 4.567 -4.426 1.00 12.13 H new ATOM 0 HB2 SER A 6 11.919 7.236 -3.384 1.00 53.33 H new ATOM 0 HB3 SER A 6 13.281 6.997 -4.460 1.00 53.33 H new ATOM 0 HG SER A 6 11.342 7.560 -5.608 1.00 54.22 H new ATOM 96 N ALA A 7 14.217 4.126 -2.328 1.00 63.24 N ATOM 97 CA ALA A 7 15.156 3.996 -1.227 1.00 43.02 C ATOM 98 C ALA A 7 16.102 5.199 -1.225 1.00 22.42 C ATOM 99 O ALA A 7 16.511 5.669 -0.164 1.00 52.34 O ATOM 100 CB ALA A 7 15.904 2.667 -1.347 1.00 72.55 C ATOM 0 H ALA A 7 14.234 3.355 -2.996 1.00 63.24 H new ATOM 0 HA ALA A 7 14.629 3.988 -0.273 1.00 43.02 H new ATOM 0 HB1 ALA A 7 16.608 2.570 -0.521 1.00 72.55 H new ATOM 0 HB2 ALA A 7 15.190 1.844 -1.314 1.00 72.55 H new ATOM 0 HB3 ALA A 7 16.447 2.639 -2.292 1.00 72.55 H new ATOM 106 N ARG A 8 16.423 5.661 -2.424 1.00 55.42 N ATOM 107 CA ARG A 8 17.313 6.800 -2.574 1.00 13.12 C ATOM 108 C ARG A 8 16.662 8.061 -2.002 1.00 11.21 C ATOM 109 O ARG A 8 17.338 9.062 -1.769 1.00 23.23 O ATOM 110 CB ARG A 8 17.662 7.037 -4.044 1.00 72.35 C ATOM 111 CG ARG A 8 19.036 6.455 -4.382 1.00 71.33 C ATOM 112 CD ARG A 8 18.921 4.990 -4.809 1.00 20.11 C ATOM 113 NE ARG A 8 18.542 4.153 -3.649 1.00 13.13 N ATOM 114 CZ ARG A 8 18.774 2.826 -3.565 1.00 34.23 C ATOM 115 NH1 ARG A 8 19.387 2.172 -4.574 1.00 54.13 N ATOM 116 NH2 ARG A 8 18.392 2.177 -2.481 1.00 32.35 N ATOM 0 H ARG A 8 16.083 5.267 -3.301 1.00 55.42 H new ATOM 0 HA ARG A 8 18.229 6.579 -2.026 1.00 13.12 H new ATOM 0 HB2 ARG A 8 16.903 6.581 -4.680 1.00 72.35 H new ATOM 0 HB3 ARG A 8 17.654 8.106 -4.256 1.00 72.35 H new ATOM 0 HG2 ARG A 8 19.494 7.036 -5.182 1.00 71.33 H new ATOM 0 HG3 ARG A 8 19.692 6.534 -3.515 1.00 71.33 H new ATOM 0 HD2 ARG A 8 18.176 4.890 -5.599 1.00 20.11 H new ATOM 0 HD3 ARG A 8 19.870 4.647 -5.221 1.00 20.11 H new ATOM 0 HE ARG A 8 18.076 4.607 -2.864 1.00 13.13 H new ATOM 0 HH11 ARG A 8 19.679 2.681 -5.409 1.00 54.13 H new ATOM 0 HH12 ARG A 8 19.558 1.169 -4.502 1.00 54.13 H new ATOM 0 HH21 ARG A 8 17.929 2.678 -1.723 1.00 32.35 H new ATOM 0 HH22 ARG A 8 18.560 1.174 -2.401 1.00 32.35 H new ATOM 129 N GLY A 9 15.357 7.972 -1.792 1.00 53.14 N ATOM 130 CA GLY A 9 14.607 9.094 -1.252 1.00 62.42 C ATOM 131 C GLY A 9 14.283 8.875 0.227 1.00 21.10 C ATOM 132 O GLY A 9 14.205 9.831 0.997 1.00 54.01 O ATOM 0 H GLY A 9 14.799 7.140 -1.986 1.00 53.14 H new ATOM 0 HA2 GLY A 9 15.183 10.012 -1.370 1.00 62.42 H new ATOM 0 HA3 GLY A 9 13.683 9.223 -1.815 1.00 62.42 H new ATOM 136 N VAL A 10 14.104 7.611 0.580 1.00 75.41 N ATOM 137 CA VAL A 10 13.790 7.254 1.953 1.00 13.22 C ATOM 138 C VAL A 10 15.004 7.540 2.840 1.00 74.22 C ATOM 139 O VAL A 10 14.879 8.184 3.880 1.00 21.12 O ATOM 140 CB VAL A 10 13.328 5.797 2.023 1.00 12.33 C ATOM 141 CG1 VAL A 10 14.511 4.858 2.267 1.00 13.24 C ATOM 142 CG2 VAL A 10 12.252 5.614 3.096 1.00 52.34 C ATOM 0 H VAL A 10 14.170 6.821 -0.061 1.00 75.41 H new ATOM 0 HA VAL A 10 12.965 7.860 2.326 1.00 13.22 H new ATOM 0 HB VAL A 10 12.888 5.538 1.060 1.00 12.33 H new ATOM 0 HG11 VAL A 10 14.155 3.829 2.313 1.00 13.24 H new ATOM 0 HG12 VAL A 10 15.229 4.958 1.453 1.00 13.24 H new ATOM 0 HG13 VAL A 10 14.993 5.117 3.210 1.00 13.24 H new ATOM 0 HG21 VAL A 10 11.941 4.570 3.125 1.00 52.34 H new ATOM 0 HG22 VAL A 10 12.655 5.900 4.068 1.00 52.34 H new ATOM 0 HG23 VAL A 10 11.393 6.242 2.860 1.00 52.34 H new ATOM 152 N ARG A 11 16.150 7.046 2.395 1.00 0.52 N ATOM 153 CA ARG A 11 17.385 7.241 3.135 1.00 24.52 C ATOM 154 C ARG A 11 17.756 8.725 3.169 1.00 23.51 C ATOM 155 O ARG A 11 18.199 9.234 4.197 1.00 24.13 O ATOM 156 CB ARG A 11 18.534 6.449 2.507 1.00 40.03 C ATOM 157 CG ARG A 11 18.803 6.916 1.075 1.00 52.32 C ATOM 158 CD ARG A 11 19.455 5.806 0.249 1.00 71.41 C ATOM 159 NE ARG A 11 20.530 5.157 1.032 1.00 3.33 N ATOM 160 CZ ARG A 11 21.131 4.000 0.681 1.00 54.43 C ATOM 161 NH1 ARG A 11 20.765 3.354 -0.446 1.00 72.44 N ATOM 162 NH2 ARG A 11 22.081 3.511 1.456 1.00 54.14 N ATOM 0 H ARG A 11 16.249 6.511 1.532 1.00 0.52 H new ATOM 0 HA ARG A 11 17.223 6.881 4.151 1.00 24.52 H new ATOM 0 HB2 ARG A 11 19.435 6.570 3.108 1.00 40.03 H new ATOM 0 HB3 ARG A 11 18.291 5.386 2.507 1.00 40.03 H new ATOM 0 HG2 ARG A 11 17.867 7.221 0.606 1.00 52.32 H new ATOM 0 HG3 ARG A 11 19.452 7.792 1.090 1.00 52.32 H new ATOM 0 HD2 ARG A 11 18.706 5.068 -0.038 1.00 71.41 H new ATOM 0 HD3 ARG A 11 19.864 6.220 -0.673 1.00 71.41 H new ATOM 0 HE ARG A 11 20.836 5.613 1.892 1.00 3.33 H new ATOM 0 HH11 ARG A 11 20.030 3.739 -1.039 1.00 72.44 H new ATOM 0 HH12 ARG A 11 21.223 2.480 -0.705 1.00 72.44 H new ATOM 0 HH21 ARG A 11 22.351 4.006 2.306 1.00 54.14 H new ATOM 0 HH22 ARG A 11 22.545 2.638 1.205 1.00 54.14 H new ATOM 175 N ASN A 12 17.562 9.376 2.032 1.00 14.53 N ATOM 176 CA ASN A 12 17.870 10.792 1.919 1.00 62.10 C ATOM 177 C ASN A 12 17.037 11.574 2.936 1.00 11.12 C ATOM 178 O ASN A 12 17.391 12.693 3.306 1.00 64.55 O ATOM 179 CB ASN A 12 17.530 11.320 0.524 1.00 64.32 C ATOM 180 CG ASN A 12 18.766 11.319 -0.379 1.00 10.45 C ATOM 181 OD1 ASN A 12 19.279 10.111 -0.592 1.00 31.15 O flip ATOM 182 ND2 ASN A 12 19.223 12.348 -0.850 1.00 45.33 N flip ATOM 0 H ASN A 12 17.196 8.950 1.181 1.00 14.53 H new ATOM 0 HA ASN A 12 18.937 10.920 2.103 1.00 62.10 H new ATOM 0 HB2 ASN A 12 16.749 10.704 0.078 1.00 64.32 H new ATOM 0 HB3 ASN A 12 17.132 12.332 0.601 1.00 64.32 H new ATOM 0 HD21 ASN A 12 18.779 13.243 -0.646 1.00 45.33 H new ATOM 0 HD22 ASN A 12 20.049 12.313 -1.448 1.00 45.33 H new ATOM 189 N ASN A 13 15.945 10.955 3.360 1.00 22.23 N ATOM 190 CA ASN A 13 15.059 11.579 4.328 1.00 54.04 C ATOM 191 C ASN A 13 15.497 11.189 5.741 1.00 73.44 C ATOM 192 O ASN A 13 15.095 11.821 6.716 1.00 41.40 O ATOM 193 CB ASN A 13 13.615 11.111 4.134 1.00 60.11 C ATOM 194 CG ASN A 13 12.900 11.960 3.081 1.00 71.21 C ATOM 195 OD1 ASN A 13 13.609 12.158 1.973 1.00 65.01 O flip ATOM 196 ND2 ASN A 13 11.778 12.405 3.262 1.00 1.45 N flip ATOM 0 H ASN A 13 15.654 10.028 3.051 1.00 22.23 H new ATOM 0 HA ASN A 13 15.111 12.658 4.186 1.00 54.04 H new ATOM 0 HB2 ASN A 13 13.606 10.064 3.830 1.00 60.11 H new ATOM 0 HB3 ASN A 13 13.079 11.172 5.081 1.00 60.11 H new ATOM 0 HD21 ASN A 13 11.289 12.215 4.137 1.00 1.45 H new ATOM 0 HD22 ASN A 13 11.329 12.967 2.538 1.00 1.45 H new ATOM 203 N TYR A 14 16.314 10.148 5.806 1.00 45.31 N ATOM 204 CA TYR A 14 16.811 9.666 7.083 1.00 24.03 C ATOM 205 C TYR A 14 17.993 10.510 7.566 1.00 61.31 C ATOM 206 O TYR A 14 18.063 10.874 8.739 1.00 75.23 O ATOM 207 CB TYR A 14 17.290 8.234 6.836 1.00 31.12 C ATOM 208 CG TYR A 14 18.787 8.029 7.073 1.00 64.43 C ATOM 209 CD1 TYR A 14 19.324 8.241 8.327 1.00 55.23 C ATOM 210 CD2 TYR A 14 19.602 7.631 6.032 1.00 22.14 C ATOM 211 CE1 TYR A 14 20.733 8.048 8.549 1.00 30.04 C ATOM 212 CE2 TYR A 14 21.012 7.438 6.255 1.00 33.41 C ATOM 213 CZ TYR A 14 21.508 7.656 7.503 1.00 75.34 C ATOM 214 OH TYR A 14 22.839 7.473 7.713 1.00 53.21 O ATOM 0 H TYR A 14 16.644 9.625 4.995 1.00 45.31 H new ATOM 0 HA TYR A 14 16.032 9.721 7.843 1.00 24.03 H new ATOM 0 HB2 TYR A 14 16.734 7.559 7.486 1.00 31.12 H new ATOM 0 HB3 TYR A 14 17.054 7.955 5.809 1.00 31.12 H new ATOM 0 HD1 TYR A 14 18.687 8.552 9.142 1.00 55.23 H new ATOM 0 HD2 TYR A 14 19.183 7.464 5.051 1.00 22.14 H new ATOM 0 HE1 TYR A 14 21.165 8.211 9.525 1.00 30.04 H new ATOM 0 HE2 TYR A 14 21.661 7.127 5.450 1.00 33.41 H new ATOM 0 HH TYR A 14 23.267 7.192 6.877 1.00 53.21 H new ATOM 224 N LYS A 15 18.893 10.796 6.637 1.00 62.22 N ATOM 225 CA LYS A 15 20.068 11.590 6.953 1.00 64.24 C ATOM 226 C LYS A 15 19.629 12.936 7.531 1.00 54.45 C ATOM 227 O LYS A 15 20.415 13.624 8.180 1.00 20.11 O ATOM 228 CB LYS A 15 20.977 11.713 5.728 1.00 54.55 C ATOM 229 CG LYS A 15 20.160 12.002 4.466 1.00 33.33 C ATOM 230 CD LYS A 15 20.777 13.148 3.663 1.00 2.32 C ATOM 231 CE LYS A 15 20.403 14.504 4.266 1.00 23.33 C ATOM 232 NZ LYS A 15 21.488 15.486 4.045 1.00 54.43 N ATOM 0 H LYS A 15 18.832 10.492 5.665 1.00 62.22 H new ATOM 0 HA LYS A 15 20.667 11.095 7.717 1.00 64.24 H new ATOM 0 HB2 LYS A 15 21.702 12.511 5.887 1.00 54.55 H new ATOM 0 HB3 LYS A 15 21.543 10.791 5.596 1.00 54.55 H new ATOM 0 HG2 LYS A 15 20.110 11.106 3.848 1.00 33.33 H new ATOM 0 HG3 LYS A 15 19.137 12.256 4.742 1.00 33.33 H new ATOM 0 HD2 LYS A 15 21.862 13.041 3.644 1.00 2.32 H new ATOM 0 HD3 LYS A 15 20.434 13.099 2.630 1.00 2.32 H new ATOM 0 HE2 LYS A 15 19.479 14.867 3.816 1.00 23.33 H new ATOM 0 HE3 LYS A 15 20.215 14.394 5.334 1.00 23.33 H new ATOM 0 HZ1 LYS A 15 21.218 16.401 4.460 1.00 54.43 H new ATOM 0 HZ2 LYS A 15 22.361 15.145 4.495 1.00 54.43 H new ATOM 0 HZ3 LYS A 15 21.648 15.603 3.024 1.00 54.43 H new ATOM 245 N SER A 16 18.373 13.273 7.273 1.00 22.13 N ATOM 246 CA SER A 16 17.819 14.525 7.760 1.00 42.02 C ATOM 247 C SER A 16 17.573 14.438 9.267 1.00 22.44 C ATOM 248 O SER A 16 18.004 15.309 10.022 1.00 74.42 O ATOM 249 CB SER A 16 16.521 14.873 7.029 1.00 12.55 C ATOM 250 OG SER A 16 16.590 16.148 6.396 1.00 42.11 O ATOM 0 H SER A 16 17.724 12.701 6.733 1.00 22.13 H new ATOM 0 HA SER A 16 18.540 15.318 7.562 1.00 42.02 H new ATOM 0 HB2 SER A 16 16.310 14.108 6.282 1.00 12.55 H new ATOM 0 HB3 SER A 16 15.693 14.864 7.737 1.00 12.55 H new ATOM 0 HG SER A 16 15.743 16.333 5.939 1.00 42.11 H new ATOM 256 N ALA A 17 16.882 13.378 9.661 1.00 12.33 N ATOM 257 CA ALA A 17 16.573 13.166 11.065 1.00 23.33 C ATOM 258 C ALA A 17 17.874 12.959 11.843 1.00 5.33 C ATOM 259 O ALA A 17 17.880 13.002 13.073 1.00 43.14 O ATOM 260 CB ALA A 17 15.617 11.980 11.204 1.00 74.20 C ATOM 0 H ALA A 17 16.528 12.657 9.033 1.00 12.33 H new ATOM 0 HA ALA A 17 16.073 14.039 11.484 1.00 23.33 H new ATOM 0 HB1 ALA A 17 15.385 11.821 12.257 1.00 74.20 H new ATOM 0 HB2 ALA A 17 14.697 12.188 10.657 1.00 74.20 H new ATOM 0 HB3 ALA A 17 16.086 11.085 10.797 1.00 74.20 H new ATOM 266 N VAL A 18 18.946 12.740 11.095 1.00 75.01 N ATOM 267 CA VAL A 18 20.250 12.527 11.699 1.00 32.20 C ATOM 268 C VAL A 18 20.827 13.872 12.143 1.00 3.21 C ATOM 269 O VAL A 18 21.570 13.940 13.121 1.00 1.42 O ATOM 270 CB VAL A 18 21.161 11.777 10.725 1.00 3.04 C ATOM 271 CG1 VAL A 18 22.635 12.053 11.031 1.00 72.20 C ATOM 272 CG2 VAL A 18 20.869 10.275 10.746 1.00 15.51 C ATOM 0 H VAL A 18 18.938 12.706 10.076 1.00 75.01 H new ATOM 0 HA VAL A 18 20.162 11.902 12.588 1.00 32.20 H new ATOM 0 HB VAL A 18 20.952 12.145 9.720 1.00 3.04 H new ATOM 0 HG11 VAL A 18 23.261 11.508 10.325 1.00 72.20 H new ATOM 0 HG12 VAL A 18 22.831 13.121 10.941 1.00 72.20 H new ATOM 0 HG13 VAL A 18 22.863 11.726 12.045 1.00 72.20 H new ATOM 0 HG21 VAL A 18 21.530 9.766 10.045 1.00 15.51 H new ATOM 0 HG22 VAL A 18 21.036 9.886 11.750 1.00 15.51 H new ATOM 0 HG23 VAL A 18 19.832 10.102 10.458 1.00 15.51 H new ATOM 282 N GLY A 19 20.464 14.909 11.403 1.00 41.22 N ATOM 283 CA GLY A 19 20.937 16.249 11.708 1.00 31.11 C ATOM 284 C GLY A 19 20.616 16.627 13.155 1.00 1.15 C ATOM 285 O GLY A 19 21.515 16.952 13.930 1.00 71.51 O ATOM 0 H GLY A 19 19.848 14.849 10.593 1.00 41.22 H new ATOM 0 HA2 GLY A 19 22.013 16.305 11.544 1.00 31.11 H new ATOM 0 HA3 GLY A 19 20.473 16.965 11.030 1.00 31.11 H new ATOM 289 N PRO A 20 19.298 16.571 13.485 1.00 11.34 N ATOM 290 CA PRO A 20 18.847 16.904 14.826 1.00 2.00 C ATOM 291 C PRO A 20 19.177 15.780 15.810 1.00 33.22 C ATOM 292 O PRO A 20 19.318 16.020 17.008 1.00 13.33 O ATOM 293 CB PRO A 20 17.354 17.154 14.688 1.00 3.44 C ATOM 294 CG PRO A 20 16.941 16.503 13.378 1.00 5.25 C ATOM 295 CD PRO A 20 18.206 16.191 12.594 1.00 14.33 C ATOM 0 HA PRO A 20 19.348 17.782 15.233 1.00 2.00 H new ATOM 0 HB2 PRO A 20 16.807 16.724 15.527 1.00 3.44 H new ATOM 0 HB3 PRO A 20 17.136 18.222 14.679 1.00 3.44 H new ATOM 0 HG2 PRO A 20 16.374 15.591 13.567 1.00 5.25 H new ATOM 0 HG3 PRO A 20 16.293 17.169 12.808 1.00 5.25 H new ATOM 0 HD2 PRO A 20 18.259 15.134 12.332 1.00 14.33 H new ATOM 0 HD3 PRO A 20 18.242 16.753 11.661 1.00 14.33 H new ATOM 303 N ALA A 21 19.290 14.576 15.268 1.00 41.31 N ATOM 304 CA ALA A 21 19.601 13.414 16.083 1.00 14.32 C ATOM 305 C ALA A 21 20.863 13.694 16.902 1.00 73.42 C ATOM 306 O ALA A 21 21.068 13.095 17.956 1.00 20.34 O ATOM 307 CB ALA A 21 19.749 12.185 15.185 1.00 75.13 C ATOM 0 H ALA A 21 19.172 14.380 14.274 1.00 41.31 H new ATOM 0 HA ALA A 21 18.792 13.209 16.784 1.00 14.32 H new ATOM 0 HB1 ALA A 21 19.982 11.313 15.797 1.00 75.13 H new ATOM 0 HB2 ALA A 21 18.816 12.012 14.648 1.00 75.13 H new ATOM 0 HB3 ALA A 21 20.554 12.352 14.469 1.00 75.13 H new ATOM 313 N ASP A 22 21.675 14.603 16.385 1.00 44.41 N ATOM 314 CA ASP A 22 22.912 14.969 17.055 1.00 52.32 C ATOM 315 C ASP A 22 22.585 15.772 18.316 1.00 44.24 C ATOM 316 O ASP A 22 23.284 15.666 19.322 1.00 24.41 O ATOM 317 CB ASP A 22 23.789 15.840 16.154 1.00 45.13 C ATOM 318 CG ASP A 22 25.290 15.556 16.243 1.00 42.10 C ATOM 319 OD1 ASP A 22 26.116 16.314 15.712 1.00 23.45 O ATOM 320 OD2 ASP A 22 25.605 14.491 16.899 1.00 4.23 O ATOM 0 H ASP A 22 21.501 15.097 15.510 1.00 44.41 H new ATOM 0 HA ASP A 22 23.447 14.052 17.301 1.00 52.32 H new ATOM 0 HB2 ASP A 22 23.469 15.705 15.121 1.00 45.13 H new ATOM 0 HB3 ASP A 22 23.617 16.886 16.406 1.00 45.13 H new ATOM 326 N TRP A 23 21.523 16.558 18.220 1.00 41.15 N ATOM 327 CA TRP A 23 21.096 17.379 19.340 1.00 75.22 C ATOM 328 C TRP A 23 20.488 16.455 20.398 1.00 50.34 C ATOM 329 O TRP A 23 20.862 16.515 21.568 1.00 40.31 O ATOM 330 CB TRP A 23 20.133 18.476 18.880 1.00 22.30 C ATOM 331 CG TRP A 23 18.664 18.049 18.866 1.00 60.22 C ATOM 332 CD1 TRP A 23 17.853 17.918 17.807 1.00 22.30 C ATOM 333 CD2 TRP A 23 17.859 17.700 20.012 1.00 51.13 C ATOM 334 NE1 TRP A 23 16.589 17.512 18.185 1.00 65.30 N ATOM 335 CE2 TRP A 23 16.593 17.375 19.568 1.00 2.03 C ATOM 336 CE3 TRP A 23 18.189 17.660 21.378 1.00 43.43 C ATOM 337 CZ2 TRP A 23 15.556 16.987 20.426 1.00 45.54 C ATOM 338 CZ3 TRP A 23 17.142 17.271 22.222 1.00 41.24 C ATOM 339 CH2 TRP A 23 15.862 16.941 21.791 1.00 65.00 C ATOM 0 H TRP A 23 20.945 16.644 17.384 1.00 41.15 H new ATOM 0 HA TRP A 23 21.945 17.903 19.780 1.00 75.22 H new ATOM 0 HB2 TRP A 23 20.243 19.340 19.535 1.00 22.30 H new ATOM 0 HB3 TRP A 23 20.417 18.798 17.878 1.00 22.30 H new ATOM 0 HD1 TRP A 23 18.151 18.106 16.786 1.00 22.30 H new ATOM 0 HE1 TRP A 23 15.798 17.344 17.564 1.00 65.30 H new ATOM 0 HE3 TRP A 23 19.173 17.910 21.747 1.00 43.43 H new ATOM 0 HZ2 TRP A 23 14.573 16.737 20.054 1.00 45.54 H new ATOM 0 HZ3 TRP A 23 17.343 17.224 23.282 1.00 41.24 H new ATOM 0 HH2 TRP A 23 15.107 16.650 22.506 1.00 65.00 H new ATOM 350 N VAL A 24 19.561 15.622 19.948 1.00 51.41 N ATOM 351 CA VAL A 24 18.898 14.688 20.841 1.00 31.41 C ATOM 352 C VAL A 24 19.949 13.815 21.530 1.00 33.13 C ATOM 353 O VAL A 24 19.955 13.694 22.754 1.00 14.24 O ATOM 354 CB VAL A 24 17.858 13.873 20.068 1.00 1.55 C ATOM 355 CG1 VAL A 24 18.299 12.415 19.926 1.00 13.25 C ATOM 356 CG2 VAL A 24 16.483 13.969 20.733 1.00 61.22 C ATOM 0 H VAL A 24 19.254 15.575 18.977 1.00 51.41 H new ATOM 0 HA VAL A 24 18.357 15.224 21.621 1.00 31.41 H new ATOM 0 HB VAL A 24 17.776 14.296 19.067 1.00 1.55 H new ATOM 0 HG11 VAL A 24 17.542 11.858 19.373 1.00 13.25 H new ATOM 0 HG12 VAL A 24 19.246 12.372 19.388 1.00 13.25 H new ATOM 0 HG13 VAL A 24 18.423 11.974 20.915 1.00 13.25 H new ATOM 0 HG21 VAL A 24 15.762 13.381 20.165 1.00 61.22 H new ATOM 0 HG22 VAL A 24 16.543 13.584 21.751 1.00 61.22 H new ATOM 0 HG23 VAL A 24 16.163 15.011 20.758 1.00 61.22 H new ATOM 366 N ILE A 25 20.812 13.229 20.714 1.00 24.23 N ATOM 367 CA ILE A 25 21.866 12.371 21.230 1.00 34.21 C ATOM 368 C ILE A 25 22.826 13.205 22.080 1.00 24.40 C ATOM 369 O ILE A 25 23.383 12.711 23.060 1.00 74.24 O ATOM 370 CB ILE A 25 22.550 11.617 20.088 1.00 4.31 C ATOM 371 CG1 ILE A 25 22.936 10.201 20.519 1.00 32.21 C ATOM 372 CG2 ILE A 25 23.752 12.402 19.557 1.00 72.44 C ATOM 373 CD1 ILE A 25 21.743 9.250 20.406 1.00 72.51 C ATOM 0 H ILE A 25 20.803 13.331 19.699 1.00 24.23 H new ATOM 0 HA ILE A 25 21.448 11.604 21.882 1.00 34.21 H new ATOM 0 HB ILE A 25 21.839 11.521 19.268 1.00 4.31 H new ATOM 0 HG12 ILE A 25 23.755 9.838 19.898 1.00 32.21 H new ATOM 0 HG13 ILE A 25 23.298 10.216 21.547 1.00 32.21 H new ATOM 0 HG21 ILE A 25 24.221 11.845 18.746 1.00 72.44 H new ATOM 0 HG22 ILE A 25 23.419 13.371 19.186 1.00 72.44 H new ATOM 0 HG23 ILE A 25 24.474 12.550 20.360 1.00 72.44 H new ATOM 0 HD11 ILE A 25 22.044 8.250 20.718 1.00 72.51 H new ATOM 0 HD12 ILE A 25 20.935 9.602 21.047 1.00 72.51 H new ATOM 0 HD13 ILE A 25 21.399 9.219 19.372 1.00 72.51 H new ATOM 385 N SER A 26 22.992 14.455 21.674 1.00 20.11 N ATOM 386 CA SER A 26 23.876 15.362 22.386 1.00 10.11 C ATOM 387 C SER A 26 23.299 15.678 23.768 1.00 63.24 C ATOM 388 O SER A 26 24.042 15.809 24.739 1.00 22.12 O ATOM 389 CB SER A 26 24.094 16.653 21.594 1.00 22.14 C ATOM 390 OG SER A 26 25.118 16.511 20.614 1.00 45.12 O ATOM 0 H SER A 26 22.529 14.861 20.861 1.00 20.11 H new ATOM 0 HA SER A 26 24.843 14.873 22.506 1.00 10.11 H new ATOM 0 HB2 SER A 26 23.163 16.941 21.106 1.00 22.14 H new ATOM 0 HB3 SER A 26 24.357 17.459 22.279 1.00 22.14 H new ATOM 0 HG SER A 26 24.712 16.335 19.740 1.00 45.12 H new ATOM 396 N ALA A 27 21.980 15.791 23.811 1.00 30.21 N ATOM 397 CA ALA A 27 21.295 16.089 25.057 1.00 30.45 C ATOM 398 C ALA A 27 21.373 14.871 25.981 1.00 43.30 C ATOM 399 O ALA A 27 21.421 15.016 27.202 1.00 62.44 O ATOM 400 CB ALA A 27 19.853 16.504 24.761 1.00 75.31 C ATOM 0 H ALA A 27 21.367 15.682 23.003 1.00 30.21 H new ATOM 0 HA ALA A 27 21.776 16.923 25.569 1.00 30.45 H new ATOM 0 HB1 ALA A 27 19.339 16.727 25.696 1.00 75.31 H new ATOM 0 HB2 ALA A 27 19.852 17.390 24.126 1.00 75.31 H new ATOM 0 HB3 ALA A 27 19.338 15.691 24.250 1.00 75.31 H new ATOM 406 N VAL A 28 21.384 13.699 25.363 1.00 52.41 N ATOM 407 CA VAL A 28 21.455 12.458 26.114 1.00 24.32 C ATOM 408 C VAL A 28 22.838 12.336 26.759 1.00 74.33 C ATOM 409 O VAL A 28 22.947 12.121 27.965 1.00 42.40 O ATOM 410 CB VAL A 28 21.113 11.276 25.205 1.00 22.51 C ATOM 411 CG1 VAL A 28 21.269 9.948 25.950 1.00 42.23 C ATOM 412 CG2 VAL A 28 19.704 11.418 24.628 1.00 54.14 C ATOM 0 H VAL A 28 21.345 13.583 24.350 1.00 52.41 H new ATOM 0 HA VAL A 28 20.719 12.455 26.918 1.00 24.32 H new ATOM 0 HB VAL A 28 21.817 11.278 24.373 1.00 22.51 H new ATOM 0 HG11 VAL A 28 21.020 9.124 25.281 1.00 42.23 H new ATOM 0 HG12 VAL A 28 22.299 9.840 26.290 1.00 42.23 H new ATOM 0 HG13 VAL A 28 20.599 9.932 26.810 1.00 42.23 H new ATOM 0 HG21 VAL A 28 19.486 10.565 23.986 1.00 54.14 H new ATOM 0 HG22 VAL A 28 18.980 11.454 25.442 1.00 54.14 H new ATOM 0 HG23 VAL A 28 19.640 12.337 24.045 1.00 54.14 H new ATOM 422 N ARG A 29 23.858 12.477 25.926 1.00 43.41 N ATOM 423 CA ARG A 29 25.229 12.386 26.400 1.00 71.35 C ATOM 424 C ARG A 29 25.582 13.611 27.245 1.00 54.43 C ATOM 425 O ARG A 29 26.450 13.542 28.113 1.00 30.01 O ATOM 426 CB ARG A 29 26.210 12.282 25.230 1.00 31.20 C ATOM 427 CG ARG A 29 26.102 13.502 24.314 1.00 50.52 C ATOM 428 CD ARG A 29 26.407 13.127 22.862 1.00 12.12 C ATOM 429 NE ARG A 29 27.249 11.911 22.820 1.00 35.51 N ATOM 430 CZ ARG A 29 28.598 11.923 22.847 1.00 62.31 C ATOM 431 NH1 ARG A 29 29.272 13.091 22.916 1.00 34.31 N ATOM 432 NH2 ARG A 29 29.250 10.775 22.804 1.00 14.34 N ATOM 0 H ARG A 29 23.763 12.654 24.926 1.00 43.41 H new ATOM 0 HA ARG A 29 25.310 11.486 27.009 1.00 71.35 H new ATOM 0 HB2 ARG A 29 27.228 12.198 25.611 1.00 31.20 H new ATOM 0 HB3 ARG A 29 26.007 11.376 24.660 1.00 31.20 H new ATOM 0 HG2 ARG A 29 25.099 13.924 24.381 1.00 50.52 H new ATOM 0 HG3 ARG A 29 26.796 14.274 24.647 1.00 50.52 H new ATOM 0 HD2 ARG A 29 25.478 12.955 22.319 1.00 12.12 H new ATOM 0 HD3 ARG A 29 26.919 13.951 22.365 1.00 12.12 H new ATOM 0 HE ARG A 29 26.780 11.007 22.767 1.00 35.51 H new ATOM 0 HH11 ARG A 29 28.761 13.973 22.948 1.00 34.31 H new ATOM 0 HH12 ARG A 29 30.292 13.091 22.936 1.00 34.31 H new ATOM 0 HH21 ARG A 29 28.734 9.897 22.751 1.00 14.34 H new ATOM 0 HH22 ARG A 29 30.270 10.767 22.824 1.00 14.34 H new ATOM 445 N GLY A 30 24.890 14.705 26.961 1.00 51.21 N ATOM 446 CA GLY A 30 25.119 15.944 27.684 1.00 2.41 C ATOM 447 C GLY A 30 24.558 15.862 29.105 1.00 22.22 C ATOM 448 O GLY A 30 25.143 16.407 30.040 1.00 53.31 O ATOM 0 H GLY A 30 24.171 14.759 26.240 1.00 51.21 H new ATOM 0 HA2 GLY A 30 26.188 16.154 27.723 1.00 2.41 H new ATOM 0 HA3 GLY A 30 24.651 16.772 27.152 1.00 2.41 H new ATOM 452 N PHE A 31 23.431 15.175 29.223 1.00 2.22 N ATOM 453 CA PHE A 31 22.785 15.014 30.514 1.00 13.25 C ATOM 454 C PHE A 31 23.473 13.926 31.340 1.00 20.53 C ATOM 455 O PHE A 31 23.453 13.968 32.569 1.00 20.15 O ATOM 456 CB PHE A 31 21.339 14.593 30.242 1.00 43.44 C ATOM 457 CG PHE A 31 20.807 13.533 31.208 1.00 71.03 C ATOM 458 CD1 PHE A 31 20.255 13.908 32.393 1.00 52.55 C ATOM 459 CD2 PHE A 31 20.886 12.215 30.882 1.00 40.14 C ATOM 460 CE1 PHE A 31 19.761 12.924 33.289 1.00 12.41 C ATOM 461 CE2 PHE A 31 20.392 11.231 31.778 1.00 21.13 C ATOM 462 CZ PHE A 31 19.840 11.606 32.963 1.00 11.41 C ATOM 0 H PHE A 31 22.949 14.724 28.446 1.00 2.22 H new ATOM 0 HA PHE A 31 22.839 15.947 31.075 1.00 13.25 H new ATOM 0 HB2 PHE A 31 20.699 15.473 30.297 1.00 43.44 H new ATOM 0 HB3 PHE A 31 21.268 14.210 29.224 1.00 43.44 H new ATOM 0 HD1 PHE A 31 20.192 14.955 32.652 1.00 52.55 H new ATOM 0 HD2 PHE A 31 21.325 11.917 29.941 1.00 40.14 H new ATOM 0 HE1 PHE A 31 19.322 13.222 34.230 1.00 12.41 H new ATOM 0 HE2 PHE A 31 20.455 10.184 31.519 1.00 21.13 H new ATOM 0 HZ PHE A 31 19.465 10.857 33.645 1.00 11.41 H new ATOM 472 N ILE A 32 24.066 12.976 30.632 1.00 72.13 N ATOM 473 CA ILE A 32 24.759 11.878 31.284 1.00 61.12 C ATOM 474 C ILE A 32 25.838 12.441 32.212 1.00 74.33 C ATOM 475 O ILE A 32 26.016 11.955 33.328 1.00 44.43 O ATOM 476 CB ILE A 32 25.295 10.891 30.245 1.00 24.43 C ATOM 477 CG1 ILE A 32 25.094 9.446 30.707 1.00 71.11 C ATOM 478 CG2 ILE A 32 26.759 11.187 29.912 1.00 71.04 C ATOM 479 CD1 ILE A 32 24.697 8.546 29.535 1.00 40.12 C ATOM 0 H ILE A 32 24.081 12.944 29.613 1.00 72.13 H new ATOM 0 HA ILE A 32 24.069 11.307 31.906 1.00 61.12 H new ATOM 0 HB ILE A 32 24.723 11.018 29.326 1.00 24.43 H new ATOM 0 HG12 ILE A 32 26.013 9.074 31.161 1.00 71.11 H new ATOM 0 HG13 ILE A 32 24.322 9.410 31.476 1.00 71.11 H new ATOM 0 HG21 ILE A 32 27.116 10.471 29.171 1.00 71.04 H new ATOM 0 HG22 ILE A 32 26.844 12.197 29.511 1.00 71.04 H new ATOM 0 HG23 ILE A 32 27.362 11.104 30.816 1.00 71.04 H new ATOM 0 HD11 ILE A 32 24.560 7.525 29.891 1.00 40.12 H new ATOM 0 HD12 ILE A 32 23.765 8.906 29.099 1.00 40.12 H new ATOM 0 HD13 ILE A 32 25.482 8.565 28.779 1.00 40.12 H new ATOM 491 N HIS A 33 26.528 13.457 31.716 1.00 62.22 N ATOM 492 CA HIS A 33 27.584 14.091 32.487 1.00 63.05 C ATOM 493 C HIS A 33 26.973 15.098 33.462 1.00 3.45 C ATOM 494 O HIS A 33 27.643 15.559 34.386 1.00 61.42 O ATOM 495 CB HIS A 33 28.629 14.720 31.562 1.00 32.41 C ATOM 496 CG HIS A 33 28.131 15.927 30.804 1.00 73.34 C ATOM 497 ND1 HIS A 33 28.057 17.188 31.368 1.00 53.34 N ATOM 498 CD2 HIS A 33 27.684 16.051 29.521 1.00 52.30 C ATOM 499 CE1 HIS A 33 27.584 18.027 30.457 1.00 63.52 C ATOM 500 NE2 HIS A 33 27.353 17.320 29.313 1.00 23.22 N ATOM 0 H HIS A 33 26.377 13.857 30.790 1.00 62.22 H new ATOM 0 HA HIS A 33 28.110 13.340 33.077 1.00 63.05 H new ATOM 0 HB2 HIS A 33 29.497 15.009 32.155 1.00 32.41 H new ATOM 0 HB3 HIS A 33 28.966 13.969 30.848 1.00 32.41 H new ATOM 0 HD1 HIS A 33 28.321 17.431 32.323 1.00 53.34 H new ATOM 0 HD2 HIS A 33 27.612 15.253 28.797 1.00 52.30 H new ATOM 0 HE1 HIS A 33 27.412 19.084 30.596 1.00 63.52 H new ATOM 508 N GLY A 34 25.708 15.411 33.225 1.00 40.43 N ATOM 509 CA GLY A 34 24.999 16.356 34.071 1.00 31.11 C ATOM 510 C GLY A 34 25.038 15.916 35.536 1.00 10.00 C ATOM 511 O GLY A 34 25.444 16.683 36.408 1.00 41.15 O ATOM 0 H GLY A 34 25.155 15.027 32.459 1.00 40.43 H new ATOM 0 HA2 GLY A 34 25.447 17.345 33.972 1.00 31.11 H new ATOM 0 HA3 GLY A 34 23.964 16.440 33.740 1.00 31.11 H new TER 515 GLY A 34