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 Set 1.1: A 3 HIS :FLIP no HD1:sc= -7.01! C(o=-14!,f=-12!) USER MOD Set 1.2: A 13 ASN : amide:sc= -5.41! C(o=-12!,f=-14!) USER MOD Single : A 1 VAL N :NH3+ -161:sc= -2.21! (180deg=-3.05!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 84:sc= 1.98 USER MOD Single : A 12 ASN :FLIP amide:sc= -0.893 F(o=-1.6!,f=-0.89) 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= -7.32! C(o=-7.3!,f=-8.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 5.958 0.356 -1.424 1.00 73.53 N ATOM 2 CA VAL A 1 4.700 0.971 -1.035 1.00 63.02 C ATOM 3 C VAL A 1 4.674 2.420 -1.525 1.00 11.45 C ATOM 4 O VAL A 1 5.225 2.734 -2.578 1.00 64.44 O ATOM 5 CB VAL A 1 4.503 0.847 0.477 1.00 73.20 C ATOM 6 CG1 VAL A 1 3.016 0.847 0.837 1.00 11.05 C ATOM 7 CG2 VAL A 1 5.199 -0.403 1.020 1.00 54.10 C ATOM 0 H1 VAL A 1 5.863 -0.679 -1.391 1.00 73.53 H new ATOM 0 H2 VAL A 1 6.204 0.650 -2.391 1.00 73.53 H new ATOM 0 H3 VAL A 1 6.708 0.656 -0.769 1.00 73.53 H new ATOM 0 HA VAL A 1 3.861 0.455 -1.502 1.00 63.02 H new ATOM 0 HB VAL A 1 4.962 1.717 0.948 1.00 73.20 H new ATOM 0 HG11 VAL A 1 2.903 0.758 1.917 1.00 11.05 H new ATOM 0 HG12 VAL A 1 2.560 1.778 0.500 1.00 11.05 H new ATOM 0 HG13 VAL A 1 2.524 0.005 0.350 1.00 11.05 H new ATOM 0 HG21 VAL A 1 5.043 -0.467 2.097 1.00 54.10 H new ATOM 0 HG22 VAL A 1 4.783 -1.289 0.540 1.00 54.10 H new ATOM 0 HG23 VAL A 1 6.267 -0.345 0.811 1.00 54.10 H new ATOM 17 N PHE A 2 4.027 3.266 -0.736 1.00 21.12 N ATOM 18 CA PHE A 2 3.922 4.675 -1.076 1.00 34.25 C ATOM 19 C PHE A 2 5.134 5.455 -0.562 1.00 74.11 C ATOM 20 O PHE A 2 5.180 6.679 -0.671 1.00 13.21 O ATOM 21 CB PHE A 2 2.661 5.207 -0.392 1.00 33.55 C ATOM 22 CG PHE A 2 2.627 6.729 -0.245 1.00 40.25 C ATOM 23 CD1 PHE A 2 3.219 7.323 0.826 1.00 74.13 C ATOM 24 CD2 PHE A 2 2.006 7.489 -1.187 1.00 14.12 C ATOM 25 CE1 PHE A 2 3.187 8.736 0.961 1.00 23.02 C ATOM 26 CE2 PHE A 2 1.974 8.902 -1.051 1.00 43.32 C ATOM 27 CZ PHE A 2 2.566 9.496 0.020 1.00 72.10 C ATOM 0 H PHE A 2 3.570 3.003 0.137 1.00 21.12 H new ATOM 0 HA PHE A 2 3.879 4.794 -2.159 1.00 34.25 H new ATOM 0 HB2 PHE A 2 1.789 4.888 -0.962 1.00 33.55 H new ATOM 0 HB3 PHE A 2 2.578 4.755 0.596 1.00 33.55 H new ATOM 0 HD1 PHE A 2 3.713 6.720 1.573 1.00 74.13 H new ATOM 0 HD2 PHE A 2 1.537 7.018 -2.038 1.00 14.12 H new ATOM 0 HE1 PHE A 2 3.656 9.208 1.812 1.00 23.02 H new ATOM 0 HE2 PHE A 2 1.480 9.505 -1.798 1.00 43.32 H new ATOM 0 HZ PHE A 2 2.543 10.571 0.123 1.00 72.10 H new ATOM 37 N HIS A 3 6.085 4.714 -0.014 1.00 21.14 N ATOM 38 CA HIS A 3 7.294 5.321 0.517 1.00 60.20 C ATOM 39 C HIS A 3 8.243 4.227 1.012 1.00 15.22 C ATOM 40 O HIS A 3 9.457 4.330 0.843 1.00 75.33 O ATOM 41 CB HIS A 3 6.956 6.348 1.600 1.00 62.34 C ATOM 42 CG HIS A 3 8.049 6.543 2.623 1.00 3.11 C ATOM 43 ND1 HIS A 3 8.722 5.640 3.392 1.00 14.35 N flip ATOM 44 CD2 HIS A 3 8.560 7.788 2.946 1.00 65.42 C flip ATOM 45 CE1 HIS A 3 9.597 6.297 4.143 1.00 13.34 C flip ATOM 46 NE2 HIS A 3 9.498 7.629 3.868 1.00 65.13 N flip ATOM 0 H HIS A 3 6.043 3.699 0.074 1.00 21.14 H new ATOM 0 HA HIS A 3 7.808 5.869 -0.273 1.00 60.20 H new ATOM 0 HB2 HIS A 3 6.742 7.305 1.125 1.00 62.34 H new ATOM 0 HB3 HIS A 3 6.045 6.036 2.111 1.00 62.34 H new ATOM 0 HD2 HIS A 3 8.247 8.729 2.519 1.00 65.42 H new ATOM 0 HE1 HIS A 3 10.276 5.850 4.855 1.00 13.34 H new ATOM 0 HE2 HIS A 3 10.049 8.372 4.297 1.00 65.13 H new ATOM 54 N ALA A 4 7.653 3.205 1.615 1.00 54.25 N ATOM 55 CA ALA A 4 8.430 2.093 2.136 1.00 53.54 C ATOM 56 C ALA A 4 9.447 1.650 1.082 1.00 1.15 C ATOM 57 O ALA A 4 10.560 1.248 1.420 1.00 53.15 O ATOM 58 CB ALA A 4 7.487 0.961 2.549 1.00 5.22 C ATOM 0 H ALA A 4 6.646 3.124 1.754 1.00 54.25 H new ATOM 0 HA ALA A 4 8.986 2.395 3.024 1.00 53.54 H new ATOM 0 HB1 ALA A 4 8.069 0.127 2.940 1.00 5.22 H new ATOM 0 HB2 ALA A 4 6.804 1.319 3.319 1.00 5.22 H new ATOM 0 HB3 ALA A 4 6.915 0.630 1.682 1.00 5.22 H new ATOM 64 N TYR A 5 9.029 1.738 -0.172 1.00 2.23 N ATOM 65 CA TYR A 5 9.890 1.351 -1.276 1.00 42.14 C ATOM 66 C TYR A 5 11.013 2.370 -1.480 1.00 1.34 C ATOM 67 O TYR A 5 11.220 3.247 -0.642 1.00 20.43 O ATOM 68 CB TYR A 5 8.999 1.337 -2.520 1.00 64.32 C ATOM 69 CG TYR A 5 8.822 2.708 -3.174 1.00 50.43 C ATOM 70 CD1 TYR A 5 8.643 3.829 -2.389 1.00 53.33 C ATOM 71 CD2 TYR A 5 8.841 2.825 -4.549 1.00 62.13 C ATOM 72 CE1 TYR A 5 8.476 5.120 -3.005 1.00 13.31 C ATOM 73 CE2 TYR A 5 8.674 4.116 -5.165 1.00 22.10 C ATOM 74 CZ TYR A 5 8.500 5.200 -4.362 1.00 73.14 C ATOM 75 OH TYR A 5 8.342 6.419 -4.944 1.00 10.22 O ATOM 0 H TYR A 5 8.105 2.072 -0.448 1.00 2.23 H new ATOM 0 HA TYR A 5 10.352 0.383 -1.081 1.00 42.14 H new ATOM 0 HB2 TYR A 5 9.424 0.649 -3.251 1.00 64.32 H new ATOM 0 HB3 TYR A 5 8.018 0.946 -2.248 1.00 64.32 H new ATOM 0 HD1 TYR A 5 8.628 3.738 -1.313 1.00 53.33 H new ATOM 0 HD2 TYR A 5 8.981 1.948 -5.163 1.00 62.13 H new ATOM 0 HE1 TYR A 5 8.335 6.005 -2.402 1.00 13.31 H new ATOM 0 HE2 TYR A 5 8.687 4.221 -6.240 1.00 22.10 H new ATOM 0 HH TYR A 5 8.382 6.324 -5.919 1.00 10.22 H new ATOM 85 N SER A 6 11.709 2.221 -2.597 1.00 52.53 N ATOM 86 CA SER A 6 12.805 3.118 -2.921 1.00 44.02 C ATOM 87 C SER A 6 13.605 3.444 -1.658 1.00 43.13 C ATOM 88 O SER A 6 13.347 4.449 -0.998 1.00 33.24 O ATOM 89 CB SER A 6 12.292 4.404 -3.571 1.00 14.30 C ATOM 90 OG SER A 6 11.689 4.158 -4.839 1.00 3.32 O ATOM 0 H SER A 6 11.535 1.492 -3.289 1.00 52.53 H new ATOM 0 HA SER A 6 13.456 2.617 -3.637 1.00 44.02 H new ATOM 0 HB2 SER A 6 11.567 4.879 -2.911 1.00 14.30 H new ATOM 0 HB3 SER A 6 13.119 5.104 -3.692 1.00 14.30 H new ATOM 0 HG SER A 6 10.757 3.882 -4.710 1.00 3.32 H new ATOM 96 N ALA A 7 14.561 2.576 -1.361 1.00 33.30 N ATOM 97 CA ALA A 7 15.400 2.759 -0.189 1.00 60.40 C ATOM 98 C ALA A 7 16.146 4.090 -0.304 1.00 33.32 C ATOM 99 O ALA A 7 16.385 4.760 0.700 1.00 61.35 O ATOM 100 CB ALA A 7 16.351 1.568 -0.051 1.00 34.22 C ATOM 0 H ALA A 7 14.773 1.744 -1.912 1.00 33.30 H new ATOM 0 HA ALA A 7 14.793 2.798 0.715 1.00 60.40 H new ATOM 0 HB1 ALA A 7 16.981 1.705 0.828 1.00 34.22 H new ATOM 0 HB2 ALA A 7 15.772 0.651 0.057 1.00 34.22 H new ATOM 0 HB3 ALA A 7 16.979 1.499 -0.939 1.00 34.22 H new ATOM 106 N ARG A 8 16.492 4.433 -1.536 1.00 21.13 N ATOM 107 CA ARG A 8 17.206 5.672 -1.795 1.00 33.13 C ATOM 108 C ARG A 8 16.353 6.872 -1.380 1.00 13.43 C ATOM 109 O ARG A 8 16.855 7.991 -1.283 1.00 13.21 O ATOM 110 CB ARG A 8 17.568 5.800 -3.276 1.00 34.23 C ATOM 111 CG ARG A 8 19.082 5.717 -3.479 1.00 52.03 C ATOM 112 CD ARG A 8 19.682 4.567 -2.669 1.00 31.45 C ATOM 113 NE ARG A 8 18.693 3.474 -2.531 1.00 52.23 N ATOM 114 CZ ARG A 8 18.548 2.468 -3.420 1.00 2.13 C ATOM 115 NH1 ARG A 8 19.329 2.407 -4.519 1.00 42.31 N ATOM 116 NH2 ARG A 8 17.632 1.545 -3.197 1.00 75.33 N ATOM 0 H ARG A 8 16.291 3.875 -2.366 1.00 21.13 H new ATOM 0 HA ARG A 8 18.125 5.654 -1.209 1.00 33.13 H new ATOM 0 HB2 ARG A 8 17.077 5.009 -3.844 1.00 34.23 H new ATOM 0 HB3 ARG A 8 17.197 6.748 -3.664 1.00 34.23 H new ATOM 0 HG2 ARG A 8 19.303 5.575 -4.537 1.00 52.03 H new ATOM 0 HG3 ARG A 8 19.545 6.657 -3.180 1.00 52.03 H new ATOM 0 HD2 ARG A 8 20.581 4.195 -3.161 1.00 31.45 H new ATOM 0 HD3 ARG A 8 19.982 4.923 -1.684 1.00 31.45 H new ATOM 0 HE ARG A 8 18.083 3.481 -1.713 1.00 52.23 H new ATOM 0 HH11 ARG A 8 20.035 3.124 -4.683 1.00 42.31 H new ATOM 0 HH12 ARG A 8 19.213 1.644 -5.185 1.00 42.31 H new ATOM 0 HH21 ARG A 8 17.047 1.598 -2.363 1.00 75.33 H new ATOM 0 HH22 ARG A 8 17.509 0.778 -3.858 1.00 75.33 H new ATOM 129 N GLY A 9 15.078 6.599 -1.146 1.00 14.33 N ATOM 130 CA GLY A 9 14.150 7.643 -0.743 1.00 42.04 C ATOM 131 C GLY A 9 13.871 7.579 0.760 1.00 44.23 C ATOM 132 O GLY A 9 13.742 8.612 1.415 1.00 2.01 O ATOM 0 H GLY A 9 14.665 5.670 -1.228 1.00 14.33 H new ATOM 0 HA2 GLY A 9 14.562 8.619 -0.999 1.00 42.04 H new ATOM 0 HA3 GLY A 9 13.216 7.537 -1.295 1.00 42.04 H new ATOM 136 N VAL A 10 13.787 6.356 1.262 1.00 13.10 N ATOM 137 CA VAL A 10 13.526 6.144 2.676 1.00 55.14 C ATOM 138 C VAL A 10 14.740 6.598 3.488 1.00 51.21 C ATOM 139 O VAL A 10 14.601 7.352 4.450 1.00 20.21 O ATOM 140 CB VAL A 10 13.152 4.681 2.925 1.00 4.31 C ATOM 141 CG1 VAL A 10 14.394 3.845 3.242 1.00 11.31 C ATOM 142 CG2 VAL A 10 12.112 4.564 4.041 1.00 24.40 C ATOM 0 H VAL A 10 13.895 5.502 0.715 1.00 13.10 H new ATOM 0 HA VAL A 10 12.676 6.743 3.002 1.00 55.14 H new ATOM 0 HB VAL A 10 12.708 4.287 2.011 1.00 4.31 H new ATOM 0 HG11 VAL A 10 14.101 2.809 3.415 1.00 11.31 H new ATOM 0 HG12 VAL A 10 15.087 3.891 2.402 1.00 11.31 H new ATOM 0 HG13 VAL A 10 14.879 4.239 4.135 1.00 11.31 H new ATOM 0 HG21 VAL A 10 11.863 3.514 4.198 1.00 24.40 H new ATOM 0 HG22 VAL A 10 12.518 4.983 4.962 1.00 24.40 H new ATOM 0 HG23 VAL A 10 11.213 5.112 3.759 1.00 24.40 H new ATOM 152 N ARG A 11 15.903 6.121 3.071 1.00 61.44 N ATOM 153 CA ARG A 11 17.141 6.468 3.747 1.00 1.14 C ATOM 154 C ARG A 11 17.351 7.983 3.725 1.00 0.50 C ATOM 155 O ARG A 11 17.788 8.568 4.715 1.00 24.21 O ATOM 156 CB ARG A 11 18.340 5.784 3.088 1.00 42.34 C ATOM 157 CG ARG A 11 18.700 6.464 1.765 1.00 11.31 C ATOM 158 CD ARG A 11 19.728 5.641 0.987 1.00 25.02 C ATOM 159 NE ARG A 11 20.377 6.484 -0.042 1.00 63.51 N ATOM 160 CZ ARG A 11 21.613 6.258 -0.536 1.00 4.12 C ATOM 161 NH1 ARG A 11 22.346 5.212 -0.097 1.00 40.34 N ATOM 162 NH2 ARG A 11 22.095 7.076 -1.454 1.00 30.54 N ATOM 0 H ARG A 11 16.014 5.496 2.272 1.00 61.44 H new ATOM 0 HA ARG A 11 17.063 6.123 4.778 1.00 1.14 H new ATOM 0 HB2 ARG A 11 19.196 5.815 3.762 1.00 42.34 H new ATOM 0 HB3 ARG A 11 18.112 4.733 2.911 1.00 42.34 H new ATOM 0 HG2 ARG A 11 17.801 6.593 1.162 1.00 11.31 H new ATOM 0 HG3 ARG A 11 19.099 7.459 1.960 1.00 11.31 H new ATOM 0 HD2 ARG A 11 20.479 5.243 1.669 1.00 25.02 H new ATOM 0 HD3 ARG A 11 19.241 4.787 0.516 1.00 25.02 H new ATOM 0 HE ARG A 11 19.858 7.286 -0.400 1.00 63.51 H new ATOM 0 HH11 ARG A 11 21.967 4.586 0.613 1.00 40.34 H new ATOM 0 HH12 ARG A 11 23.279 5.048 -0.476 1.00 40.34 H new ATOM 0 HH21 ARG A 11 21.535 7.864 -1.779 1.00 30.54 H new ATOM 0 HH22 ARG A 11 23.027 6.920 -1.838 1.00 30.54 H new ATOM 175 N ASN A 12 17.029 8.577 2.585 1.00 63.42 N ATOM 176 CA ASN A 12 17.177 10.013 2.420 1.00 22.35 C ATOM 177 C ASN A 12 16.324 10.732 3.467 1.00 32.01 C ATOM 178 O ASN A 12 16.581 11.890 3.794 1.00 71.41 O ATOM 179 CB ASN A 12 16.704 10.460 1.036 1.00 1.31 C ATOM 180 CG ASN A 12 17.889 10.659 0.089 1.00 5.14 C ATOM 181 OD1 ASN A 12 18.518 9.533 -0.234 1.00 50.31 O flip ATOM 182 ND2 ASN A 12 18.212 11.762 -0.320 1.00 60.34 N flip ATOM 0 H ASN A 12 16.666 8.089 1.766 1.00 63.42 H new ATOM 0 HA ASN A 12 18.232 10.259 2.537 1.00 22.35 H new ATOM 0 HB2 ASN A 12 16.024 9.715 0.622 1.00 1.31 H new ATOM 0 HB3 ASN A 12 16.143 11.390 1.123 1.00 1.31 H new ATOM 0 HD21 ASN A 12 17.685 12.587 -0.033 1.00 60.34 H new ATOM 0 HD22 ASN A 12 19.009 11.859 -0.949 1.00 60.34 H new ATOM 189 N ASN A 13 15.326 10.016 3.964 1.00 54.14 N ATOM 190 CA ASN A 13 14.433 10.572 4.966 1.00 32.55 C ATOM 191 C ASN A 13 14.990 10.273 6.360 1.00 13.40 C ATOM 192 O ASN A 13 14.591 10.902 7.339 1.00 2.32 O ATOM 193 CB ASN A 13 13.040 9.946 4.870 1.00 13.54 C ATOM 194 CG ASN A 13 12.596 9.817 3.412 1.00 62.01 C ATOM 195 OD1 ASN A 13 11.967 8.852 3.011 1.00 71.23 O ATOM 196 ND2 ASN A 13 12.958 10.840 2.643 1.00 3.35 N ATOM 0 H ASN A 13 15.116 9.056 3.691 1.00 54.14 H new ATOM 0 HA ASN A 13 14.359 11.646 4.794 1.00 32.55 H new ATOM 0 HB2 ASN A 13 13.046 8.963 5.340 1.00 13.54 H new ATOM 0 HB3 ASN A 13 12.324 10.557 5.419 1.00 13.54 H new ATOM 0 HD21 ASN A 13 12.709 10.847 1.654 1.00 3.35 H new ATOM 0 HD22 ASN A 13 13.484 11.617 3.042 1.00 3.35 H new ATOM 203 N TYR A 14 15.902 9.314 6.405 1.00 43.12 N ATOM 204 CA TYR A 14 16.518 8.925 7.662 1.00 30.12 C ATOM 205 C TYR A 14 17.644 9.888 8.042 1.00 3.15 C ATOM 206 O TYR A 14 17.749 10.301 9.196 1.00 4.52 O ATOM 207 CB TYR A 14 17.110 7.534 7.429 1.00 71.50 C ATOM 208 CG TYR A 14 18.634 7.476 7.555 1.00 15.45 C ATOM 209 CD1 TYR A 14 19.238 7.784 8.758 1.00 63.35 C ATOM 210 CD2 TYR A 14 19.403 7.118 6.468 1.00 63.53 C ATOM 211 CE1 TYR A 14 20.672 7.730 8.877 1.00 63.14 C ATOM 212 CE2 TYR A 14 20.837 7.064 6.587 1.00 64.32 C ATOM 213 CZ TYR A 14 21.401 7.372 7.785 1.00 1.54 C ATOM 214 OH TYR A 14 22.755 7.322 7.898 1.00 65.31 O ATOM 0 H TYR A 14 16.230 8.794 5.591 1.00 43.12 H new ATOM 0 HA TYR A 14 15.785 8.938 8.468 1.00 30.12 H new ATOM 0 HB2 TYR A 14 16.670 6.839 8.144 1.00 71.50 H new ATOM 0 HB3 TYR A 14 16.825 7.191 6.434 1.00 71.50 H new ATOM 0 HD1 TYR A 14 18.635 8.065 9.609 1.00 63.35 H new ATOM 0 HD2 TYR A 14 18.930 6.878 5.527 1.00 63.53 H new ATOM 0 HE1 TYR A 14 21.158 7.968 9.812 1.00 63.14 H new ATOM 0 HE2 TYR A 14 21.451 6.785 5.743 1.00 64.32 H new ATOM 0 HH TYR A 14 23.145 7.051 7.041 1.00 65.31 H new ATOM 224 N LYS A 15 18.458 10.218 7.050 1.00 21.43 N ATOM 225 CA LYS A 15 19.573 11.124 7.266 1.00 12.43 C ATOM 226 C LYS A 15 19.048 12.444 7.836 1.00 21.22 C ATOM 227 O LYS A 15 19.807 13.219 8.417 1.00 73.50 O ATOM 228 CB LYS A 15 20.386 11.290 5.981 1.00 72.22 C ATOM 229 CG LYS A 15 19.467 11.461 4.769 1.00 21.32 C ATOM 230 CD LYS A 15 19.882 12.674 3.934 1.00 74.54 C ATOM 231 CE LYS A 15 19.064 13.909 4.317 1.00 22.32 C ATOM 232 NZ LYS A 15 19.897 15.129 4.229 1.00 11.10 N ATOM 0 H LYS A 15 18.367 9.874 6.094 1.00 21.43 H new ATOM 0 HA LYS A 15 20.263 10.710 8.001 1.00 12.43 H new ATOM 0 HB2 LYS A 15 21.041 12.157 6.070 1.00 72.22 H new ATOM 0 HB3 LYS A 15 21.026 10.420 5.837 1.00 72.22 H new ATOM 0 HG2 LYS A 15 19.500 10.562 4.153 1.00 21.32 H new ATOM 0 HG3 LYS A 15 18.436 11.580 5.103 1.00 21.32 H new ATOM 0 HD2 LYS A 15 20.943 12.876 4.082 1.00 74.54 H new ATOM 0 HD3 LYS A 15 19.744 12.456 2.875 1.00 74.54 H new ATOM 0 HE2 LYS A 15 18.202 14.001 3.656 1.00 22.32 H new ATOM 0 HE3 LYS A 15 18.678 13.797 5.330 1.00 22.32 H new ATOM 0 HZ1 LYS A 15 19.327 15.958 4.492 1.00 11.10 H new ATOM 0 HZ2 LYS A 15 20.706 15.045 4.878 1.00 11.10 H new ATOM 0 HZ3 LYS A 15 20.245 15.243 3.255 1.00 11.10 H new ATOM 245 N SER A 16 17.754 12.659 7.650 1.00 21.11 N ATOM 246 CA SER A 16 17.119 13.871 8.138 1.00 1.25 C ATOM 247 C SER A 16 16.971 13.808 9.660 1.00 4.10 C ATOM 248 O SER A 16 17.362 14.738 10.364 1.00 21.34 O ATOM 249 CB SER A 16 15.754 14.081 7.481 1.00 73.01 C ATOM 250 OG SER A 16 15.421 15.462 7.371 1.00 13.20 O ATOM 0 H SER A 16 17.128 12.014 7.168 1.00 21.11 H new ATOM 0 HA SER A 16 17.753 14.718 7.875 1.00 1.25 H new ATOM 0 HB2 SER A 16 15.756 13.628 6.489 1.00 73.01 H new ATOM 0 HB3 SER A 16 14.988 13.569 8.064 1.00 73.01 H new ATOM 0 HG SER A 16 14.543 15.554 6.945 1.00 13.20 H new ATOM 256 N ALA A 17 16.406 12.702 10.122 1.00 4.43 N ATOM 257 CA ALA A 17 16.202 12.506 11.547 1.00 21.24 C ATOM 258 C ALA A 17 17.560 12.444 12.249 1.00 24.21 C ATOM 259 O ALA A 17 17.634 12.525 13.474 1.00 24.22 O ATOM 260 CB ALA A 17 15.370 11.242 11.774 1.00 24.15 C ATOM 0 H ALA A 17 16.083 11.933 9.535 1.00 4.43 H new ATOM 0 HA ALA A 17 15.648 13.342 11.974 1.00 21.24 H new ATOM 0 HB1 ALA A 17 15.217 11.094 12.843 1.00 24.15 H new ATOM 0 HB2 ALA A 17 14.404 11.349 11.280 1.00 24.15 H new ATOM 0 HB3 ALA A 17 15.896 10.381 11.361 1.00 24.15 H new ATOM 266 N VAL A 18 18.601 12.301 11.442 1.00 24.22 N ATOM 267 CA VAL A 18 19.953 12.227 11.970 1.00 1.13 C ATOM 268 C VAL A 18 20.427 13.633 12.344 1.00 64.12 C ATOM 269 O VAL A 18 21.218 13.799 13.271 1.00 2.12 O ATOM 270 CB VAL A 18 20.872 11.534 10.962 1.00 51.42 C ATOM 271 CG1 VAL A 18 22.329 11.953 11.170 1.00 73.02 C ATOM 272 CG2 VAL A 18 20.722 10.014 11.038 1.00 30.41 C ATOM 0 H VAL A 18 18.536 12.234 10.426 1.00 24.22 H new ATOM 0 HA VAL A 18 19.976 11.624 12.878 1.00 1.13 H new ATOM 0 HB VAL A 18 20.572 11.850 9.963 1.00 51.42 H new ATOM 0 HG11 VAL A 18 22.961 11.446 10.441 1.00 73.02 H new ATOM 0 HG12 VAL A 18 22.419 13.032 11.041 1.00 73.02 H new ATOM 0 HG13 VAL A 18 22.646 11.680 12.177 1.00 73.02 H new ATOM 0 HG21 VAL A 18 21.386 9.546 10.311 1.00 30.41 H new ATOM 0 HG22 VAL A 18 20.982 9.672 12.040 1.00 30.41 H new ATOM 0 HG23 VAL A 18 19.691 9.739 10.817 1.00 30.41 H new ATOM 282 N GLY A 19 19.924 14.609 11.602 1.00 24.05 N ATOM 283 CA GLY A 19 20.287 15.995 11.844 1.00 12.22 C ATOM 284 C GLY A 19 20.017 16.387 13.298 1.00 21.15 C ATOM 285 O GLY A 19 20.925 16.816 14.008 1.00 3.21 O ATOM 0 H GLY A 19 19.268 14.467 10.833 1.00 24.05 H new ATOM 0 HA2 GLY A 19 21.342 16.144 11.613 1.00 12.22 H new ATOM 0 HA3 GLY A 19 19.720 16.645 11.177 1.00 12.22 H new ATOM 289 N PRO A 20 18.731 16.221 13.710 1.00 64.45 N ATOM 290 CA PRO A 20 18.331 16.552 15.066 1.00 33.23 C ATOM 291 C PRO A 20 18.821 15.494 16.057 1.00 72.43 C ATOM 292 O PRO A 20 19.007 15.783 17.238 1.00 65.44 O ATOM 293 CB PRO A 20 16.816 16.660 15.014 1.00 75.22 C ATOM 294 CG PRO A 20 16.390 15.933 13.748 1.00 15.24 C ATOM 295 CD PRO A 20 17.629 15.715 12.897 1.00 63.43 C ATOM 0 HA PRO A 20 18.772 17.484 15.418 1.00 33.23 H new ATOM 0 HB2 PRO A 20 16.362 16.208 15.896 1.00 75.22 H new ATOM 0 HB3 PRO A 20 16.499 17.703 14.991 1.00 75.22 H new ATOM 0 HG2 PRO A 20 15.923 14.979 13.994 1.00 15.24 H new ATOM 0 HG3 PRO A 20 15.650 16.518 13.202 1.00 15.24 H new ATOM 0 HD2 PRO A 20 17.765 14.660 12.658 1.00 63.43 H new ATOM 0 HD3 PRO A 20 17.558 16.250 11.950 1.00 63.43 H new ATOM 303 N ALA A 21 19.015 14.290 15.539 1.00 64.41 N ATOM 304 CA ALA A 21 19.480 13.187 16.363 1.00 64.21 C ATOM 305 C ALA A 21 20.757 13.606 17.095 1.00 34.14 C ATOM 306 O ALA A 21 21.078 13.062 18.151 1.00 61.34 O ATOM 307 CB ALA A 21 19.690 11.949 15.488 1.00 32.15 C ATOM 0 H ALA A 21 18.859 14.054 14.559 1.00 64.41 H new ATOM 0 HA ALA A 21 18.736 12.931 17.117 1.00 64.21 H new ATOM 0 HB1 ALA A 21 20.039 11.122 16.106 1.00 32.15 H new ATOM 0 HB2 ALA A 21 18.748 11.675 15.013 1.00 32.15 H new ATOM 0 HB3 ALA A 21 20.433 12.167 14.721 1.00 32.15 H new ATOM 313 N ASP A 22 21.449 14.570 16.507 1.00 63.44 N ATOM 314 CA ASP A 22 22.683 15.068 17.090 1.00 63.00 C ATOM 315 C ASP A 22 22.358 15.877 18.347 1.00 54.52 C ATOM 316 O ASP A 22 23.122 15.869 19.310 1.00 0.04 O ATOM 317 CB ASP A 22 23.422 15.986 16.115 1.00 42.25 C ATOM 318 CG ASP A 22 24.946 15.844 16.121 1.00 54.23 C ATOM 319 OD1 ASP A 22 25.607 16.103 17.137 1.00 0.30 O ATOM 320 OD2 ASP A 22 25.460 15.444 15.008 1.00 63.43 O ATOM 0 H ASP A 22 21.179 15.020 15.632 1.00 63.44 H new ATOM 0 HA ASP A 22 23.314 14.211 17.327 1.00 63.00 H new ATOM 0 HB2 ASP A 22 23.058 15.789 15.107 1.00 42.25 H new ATOM 0 HB3 ASP A 22 23.168 17.020 16.349 1.00 42.25 H new ATOM 326 N TRP A 23 21.222 16.558 18.296 1.00 73.41 N ATOM 327 CA TRP A 23 20.785 17.371 19.418 1.00 25.23 C ATOM 328 C TRP A 23 20.331 16.430 20.536 1.00 72.44 C ATOM 329 O TRP A 23 20.767 16.561 21.678 1.00 31.53 O ATOM 330 CB TRP A 23 19.699 18.359 18.990 1.00 72.21 C ATOM 331 CG TRP A 23 18.278 17.799 19.080 1.00 72.42 C ATOM 332 CD1 TRP A 23 17.421 17.559 18.078 1.00 34.01 C ATOM 333 CD2 TRP A 23 17.579 17.415 20.283 1.00 4.21 C ATOM 334 NE1 TRP A 23 16.225 17.051 18.546 1.00 45.32 N ATOM 335 CE2 TRP A 23 16.325 16.961 19.929 1.00 3.03 C ATOM 336 CE3 TRP A 23 17.994 17.451 21.626 1.00 33.22 C ATOM 337 CZ2 TRP A 23 15.383 16.508 20.860 1.00 11.34 C ATOM 338 CZ3 TRP A 23 17.040 16.995 22.545 1.00 43.04 C ATOM 339 CH2 TRP A 23 15.774 16.535 22.205 1.00 74.25 C ATOM 0 H TRP A 23 20.591 16.563 17.495 1.00 73.41 H new ATOM 0 HA TRP A 23 21.605 17.985 19.791 1.00 25.23 H new ATOM 0 HB2 TRP A 23 19.767 19.251 19.613 1.00 72.21 H new ATOM 0 HB3 TRP A 23 19.891 18.672 17.964 1.00 72.21 H new ATOM 0 HD1 TRP A 23 17.638 17.740 17.036 1.00 34.01 H new ATOM 0 HE1 TRP A 23 15.417 16.790 17.981 1.00 45.32 H new ATOM 0 HE3 TRP A 23 18.970 17.802 21.925 1.00 33.22 H new ATOM 0 HZ2 TRP A 23 14.407 16.157 20.558 1.00 11.34 H new ATOM 0 HZ3 TRP A 23 17.308 17.002 23.591 1.00 43.04 H new ATOM 0 HH2 TRP A 23 15.094 16.200 22.974 1.00 74.25 H new ATOM 350 N VAL A 24 19.460 15.502 20.166 1.00 22.44 N ATOM 351 CA VAL A 24 18.942 14.539 21.123 1.00 33.22 C ATOM 352 C VAL A 24 20.109 13.788 21.768 1.00 75.12 C ATOM 353 O VAL A 24 20.200 13.708 22.992 1.00 75.12 O ATOM 354 CB VAL A 24 17.938 13.609 20.438 1.00 12.24 C ATOM 355 CG1 VAL A 24 18.502 12.193 20.309 1.00 41.14 C ATOM 356 CG2 VAL A 24 16.602 13.601 21.184 1.00 74.13 C ATOM 0 H VAL A 24 19.100 15.397 19.217 1.00 22.44 H new ATOM 0 HA VAL A 24 18.402 15.047 21.922 1.00 33.22 H new ATOM 0 HB VAL A 24 17.759 13.991 19.433 1.00 12.24 H new ATOM 0 HG11 VAL A 24 17.769 11.553 19.819 1.00 41.14 H new ATOM 0 HG12 VAL A 24 19.416 12.218 19.716 1.00 41.14 H new ATOM 0 HG13 VAL A 24 18.724 11.798 21.300 1.00 41.14 H new ATOM 0 HG21 VAL A 24 15.906 12.933 20.677 1.00 74.13 H new ATOM 0 HG22 VAL A 24 16.758 13.255 22.206 1.00 74.13 H new ATOM 0 HG23 VAL A 24 16.189 14.610 21.201 1.00 74.13 H new ATOM 366 N ILE A 25 20.972 13.256 20.915 1.00 51.42 N ATOM 367 CA ILE A 25 22.129 12.515 21.386 1.00 61.42 C ATOM 368 C ILE A 25 23.059 13.460 22.150 1.00 73.50 C ATOM 369 O ILE A 25 23.716 13.051 23.106 1.00 60.31 O ATOM 370 CB ILE A 25 22.810 11.789 20.223 1.00 11.14 C ATOM 371 CG1 ILE A 25 23.348 10.427 20.667 1.00 41.20 C ATOM 372 CG2 ILE A 25 23.901 12.660 19.597 1.00 13.20 C ATOM 373 CD1 ILE A 25 23.111 9.367 19.590 1.00 64.13 C ATOM 0 H ILE A 25 20.893 13.324 19.900 1.00 51.42 H new ATOM 0 HA ILE A 25 21.824 11.735 22.084 1.00 61.42 H new ATOM 0 HB ILE A 25 22.063 11.604 19.451 1.00 11.14 H new ATOM 0 HG12 ILE A 25 24.415 10.504 20.878 1.00 41.20 H new ATOM 0 HG13 ILE A 25 22.861 10.124 21.594 1.00 41.20 H new ATOM 0 HG21 ILE A 25 24.369 12.121 18.773 1.00 13.20 H new ATOM 0 HG22 ILE A 25 23.459 13.583 19.222 1.00 13.20 H new ATOM 0 HG23 ILE A 25 24.653 12.897 20.349 1.00 13.20 H new ATOM 0 HD11 ILE A 25 23.503 8.408 19.931 1.00 64.13 H new ATOM 0 HD12 ILE A 25 22.042 9.275 19.399 1.00 64.13 H new ATOM 0 HD13 ILE A 25 23.620 9.661 18.672 1.00 64.13 H new ATOM 385 N SER A 26 23.084 14.705 21.700 1.00 52.41 N ATOM 386 CA SER A 26 23.922 15.712 22.329 1.00 31.23 C ATOM 387 C SER A 26 23.404 16.019 23.736 1.00 23.40 C ATOM 388 O SER A 26 24.190 16.249 24.654 1.00 31.41 O ATOM 389 CB SER A 26 23.971 16.991 21.491 1.00 33.30 C ATOM 390 OG SER A 26 24.430 18.108 22.248 1.00 72.35 O ATOM 0 H SER A 26 22.537 15.040 20.907 1.00 52.41 H new ATOM 0 HA SER A 26 24.936 15.317 22.399 1.00 31.23 H new ATOM 0 HB2 SER A 26 24.628 16.839 20.635 1.00 33.30 H new ATOM 0 HB3 SER A 26 22.978 17.204 21.096 1.00 33.30 H new ATOM 0 HG SER A 26 24.449 18.905 21.677 1.00 72.35 H new ATOM 396 N ALA A 27 22.085 16.012 23.861 1.00 23.00 N ATOM 397 CA ALA A 27 21.453 16.287 25.140 1.00 24.33 C ATOM 398 C ALA A 27 21.701 15.112 26.089 1.00 3.53 C ATOM 399 O ALA A 27 21.811 15.301 27.300 1.00 60.41 O ATOM 400 CB ALA A 27 19.963 16.558 24.926 1.00 41.52 C ATOM 0 H ALA A 27 21.437 15.820 23.097 1.00 23.00 H new ATOM 0 HA ALA A 27 21.884 17.178 25.597 1.00 24.33 H new ATOM 0 HB1 ALA A 27 19.489 16.764 25.886 1.00 41.52 H new ATOM 0 HB2 ALA A 27 19.840 17.419 24.268 1.00 41.52 H new ATOM 0 HB3 ALA A 27 19.496 15.684 24.471 1.00 41.52 H new ATOM 406 N VAL A 28 21.782 13.927 25.504 1.00 62.23 N ATOM 407 CA VAL A 28 22.015 12.722 26.282 1.00 41.00 C ATOM 408 C VAL A 28 23.440 12.747 26.839 1.00 11.40 C ATOM 409 O VAL A 28 23.643 12.584 28.041 1.00 23.40 O ATOM 410 CB VAL A 28 21.729 11.484 25.429 1.00 14.51 C ATOM 411 CG1 VAL A 28 22.052 10.202 26.198 1.00 64.02 C ATOM 412 CG2 VAL A 28 20.279 11.480 24.940 1.00 60.52 C ATOM 0 H VAL A 28 21.690 13.775 24.500 1.00 62.23 H new ATOM 0 HA VAL A 28 21.334 12.679 27.132 1.00 41.00 H new ATOM 0 HB VAL A 28 22.378 11.522 24.554 1.00 14.51 H new ATOM 0 HG11 VAL A 28 21.840 9.337 25.569 1.00 64.02 H new ATOM 0 HG12 VAL A 28 23.106 10.200 26.475 1.00 64.02 H new ATOM 0 HG13 VAL A 28 21.440 10.154 27.099 1.00 64.02 H new ATOM 0 HG21 VAL A 28 20.101 10.590 24.336 1.00 60.52 H new ATOM 0 HG22 VAL A 28 19.606 11.477 25.797 1.00 60.52 H new ATOM 0 HG23 VAL A 28 20.096 12.370 24.338 1.00 60.52 H new ATOM 422 N ARG A 29 24.390 12.954 25.939 1.00 55.14 N ATOM 423 CA ARG A 29 25.789 13.003 26.325 1.00 44.10 C ATOM 424 C ARG A 29 26.078 14.283 27.112 1.00 23.11 C ATOM 425 O ARG A 29 27.001 14.321 27.924 1.00 4.32 O ATOM 426 CB ARG A 29 26.702 12.950 25.098 1.00 54.42 C ATOM 427 CG ARG A 29 26.425 14.126 24.158 1.00 73.41 C ATOM 428 CD ARG A 29 26.673 13.732 22.700 1.00 1.13 C ATOM 429 NE ARG A 29 27.619 12.596 22.637 1.00 44.00 N ATOM 430 CZ ARG A 29 28.961 12.731 22.578 1.00 43.15 C ATOM 431 NH1 ARG A 29 29.527 13.957 22.573 1.00 70.12 N ATOM 432 NH2 ARG A 29 29.712 11.647 22.524 1.00 70.30 N ATOM 0 H ARG A 29 24.218 13.090 24.943 1.00 55.14 H new ATOM 0 HA ARG A 29 25.990 12.134 26.951 1.00 44.10 H new ATOM 0 HB2 ARG A 29 27.745 12.971 25.415 1.00 54.42 H new ATOM 0 HB3 ARG A 29 26.549 12.011 24.566 1.00 54.42 H new ATOM 0 HG2 ARG A 29 25.394 14.458 24.279 1.00 73.41 H new ATOM 0 HG3 ARG A 29 27.064 14.968 24.425 1.00 73.41 H new ATOM 0 HD2 ARG A 29 25.732 13.459 22.223 1.00 1.13 H new ATOM 0 HD3 ARG A 29 27.075 14.582 22.148 1.00 1.13 H new ATOM 0 HE ARG A 29 27.233 11.652 22.638 1.00 44.00 H new ATOM 0 HH11 ARG A 29 28.940 14.790 22.614 1.00 70.12 H new ATOM 0 HH12 ARG A 29 30.542 14.050 22.528 1.00 70.12 H new ATOM 0 HH21 ARG A 29 29.277 10.724 22.527 1.00 70.30 H new ATOM 0 HH22 ARG A 29 30.727 11.732 22.479 1.00 70.30 H new ATOM 445 N GLY A 30 25.272 15.299 26.844 1.00 12.30 N ATOM 446 CA GLY A 30 25.429 16.577 27.517 1.00 4.42 C ATOM 447 C GLY A 30 24.968 16.491 28.973 1.00 30.34 C ATOM 448 O GLY A 30 25.557 17.117 29.853 1.00 14.22 O ATOM 0 H GLY A 30 24.508 15.263 26.170 1.00 12.30 H new ATOM 0 HA2 GLY A 30 26.474 16.885 27.480 1.00 4.42 H new ATOM 0 HA3 GLY A 30 24.853 17.340 26.994 1.00 4.42 H new ATOM 452 N PHE A 31 23.919 15.709 29.183 1.00 51.12 N ATOM 453 CA PHE A 31 23.372 15.532 30.517 1.00 13.32 C ATOM 454 C PHE A 31 24.208 14.538 31.325 1.00 33.23 C ATOM 455 O PHE A 31 24.261 14.618 32.552 1.00 55.14 O ATOM 456 CB PHE A 31 21.957 14.974 30.350 1.00 21.02 C ATOM 457 CG PHE A 31 21.586 13.902 31.377 1.00 63.44 C ATOM 458 CD1 PHE A 31 21.077 14.264 32.584 1.00 34.35 C ATOM 459 CD2 PHE A 31 21.766 12.586 31.081 1.00 3.32 C ATOM 460 CE1 PHE A 31 20.733 13.268 33.537 1.00 15.40 C ATOM 461 CE2 PHE A 31 21.422 11.591 32.034 1.00 42.12 C ATOM 462 CZ PHE A 31 20.913 11.953 33.242 1.00 54.23 C ATOM 0 H PHE A 31 23.433 15.191 28.451 1.00 51.12 H new ATOM 0 HA PHE A 31 23.374 16.483 31.049 1.00 13.32 H new ATOM 0 HB2 PHE A 31 21.243 15.794 30.422 1.00 21.02 H new ATOM 0 HB3 PHE A 31 21.859 14.553 29.349 1.00 21.02 H new ATOM 0 HD1 PHE A 31 20.934 15.308 32.819 1.00 34.35 H new ATOM 0 HD2 PHE A 31 22.170 12.298 30.122 1.00 3.32 H new ATOM 0 HE1 PHE A 31 20.328 13.556 34.496 1.00 15.40 H new ATOM 0 HE2 PHE A 31 21.565 10.546 31.799 1.00 42.12 H new ATOM 0 HZ PHE A 31 20.652 11.196 33.967 1.00 54.23 H new ATOM 472 N ILE A 32 24.840 13.623 30.605 1.00 3.03 N ATOM 473 CA ILE A 32 25.671 12.614 31.240 1.00 21.00 C ATOM 474 C ILE A 32 26.749 13.302 32.080 1.00 21.11 C ATOM 475 O ILE A 32 27.041 12.871 33.195 1.00 44.44 O ATOM 476 CB ILE A 32 26.230 11.646 30.196 1.00 61.34 C ATOM 477 CG1 ILE A 32 26.191 10.204 30.708 1.00 43.42 C ATOM 478 CG2 ILE A 32 27.637 12.061 29.760 1.00 54.43 C ATOM 479 CD1 ILE A 32 25.807 9.235 29.588 1.00 34.14 C ATOM 0 H ILE A 32 24.793 13.559 29.588 1.00 3.03 H new ATOM 0 HA ILE A 32 25.077 12.004 31.921 1.00 21.00 H new ATOM 0 HB ILE A 32 25.593 11.692 29.313 1.00 61.34 H new ATOM 0 HG12 ILE A 32 27.166 9.931 31.112 1.00 43.42 H new ATOM 0 HG13 ILE A 32 25.474 10.124 31.525 1.00 43.42 H new ATOM 0 HG21 ILE A 32 28.011 11.356 29.018 1.00 54.43 H new ATOM 0 HG22 ILE A 32 27.604 13.061 29.327 1.00 54.43 H new ATOM 0 HG23 ILE A 32 28.300 12.063 30.625 1.00 54.43 H new ATOM 0 HD11 ILE A 32 25.787 8.217 29.978 1.00 34.14 H new ATOM 0 HD12 ILE A 32 24.821 9.496 29.203 1.00 34.14 H new ATOM 0 HD13 ILE A 32 26.539 9.300 28.783 1.00 34.14 H new ATOM 491 N HIS A 33 27.311 14.359 31.513 1.00 11.40 N ATOM 492 CA HIS A 33 28.350 15.111 32.196 1.00 42.02 C ATOM 493 C HIS A 33 27.711 16.090 33.183 1.00 62.01 C ATOM 494 O HIS A 33 28.392 16.638 34.048 1.00 43.41 O ATOM 495 CB HIS A 33 29.272 15.802 31.189 1.00 71.53 C ATOM 496 CG HIS A 33 28.618 16.934 30.433 1.00 33.41 C ATOM 497 ND1 HIS A 33 28.461 18.200 30.968 1.00 2.32 N ATOM 498 CD2 HIS A 33 28.083 16.976 29.179 1.00 41.50 C ATOM 499 CE1 HIS A 33 27.858 18.963 30.068 1.00 35.34 C ATOM 500 NE2 HIS A 33 27.624 18.202 28.960 1.00 14.35 N ATOM 0 H HIS A 33 27.067 14.713 30.588 1.00 11.40 H new ATOM 0 HA HIS A 33 28.979 14.430 32.769 1.00 42.02 H new ATOM 0 HB2 HIS A 33 30.145 16.187 31.716 1.00 71.53 H new ATOM 0 HB3 HIS A 33 29.632 15.062 30.474 1.00 71.53 H new ATOM 0 HD1 HIS A 33 28.759 18.496 31.898 1.00 2.32 H new ATOM 0 HD2 HIS A 33 28.040 16.152 28.483 1.00 41.50 H new ATOM 0 HE1 HIS A 33 27.598 20.004 30.190 1.00 35.34 H new ATOM 508 N GLY A 34 26.410 16.279 33.020 1.00 0.43 N ATOM 509 CA GLY A 34 25.671 17.183 33.886 1.00 23.42 C ATOM 510 C GLY A 34 24.366 16.541 34.362 1.00 4.13 C ATOM 511 O GLY A 34 23.324 16.704 33.730 1.00 13.25 O ATOM 0 H GLY A 34 25.848 15.822 32.302 1.00 0.43 H new ATOM 0 HA2 GLY A 34 26.284 17.450 34.747 1.00 23.42 H new ATOM 0 HA3 GLY A 34 25.452 18.107 33.351 1.00 23.42 H new TER 515 GLY A 34