USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 125 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 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 1.01 K(o=1,f=-0.054) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -112:sc= 0.91 USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 24.812 6.190 -3.535 1.00 20.00 N ATOM 16 CA ALA A 2 25.555 4.926 -3.453 1.00 20.00 C ATOM 17 C ALA A 2 25.923 4.526 -2.009 1.00 20.00 C ATOM 18 O ALA A 2 26.224 3.357 -1.760 1.00 20.00 O ATOM 19 CB ALA A 2 26.792 5.025 -4.361 1.00 20.00 C ATOM 0 HA ALA A 2 24.907 4.122 -3.802 1.00 20.00 H new ATOM 0 HB1 ALA A 2 27.355 4.093 -4.311 1.00 20.00 H new ATOM 0 HB2 ALA A 2 26.476 5.203 -5.389 1.00 20.00 H new ATOM 0 HB3 ALA A 2 27.423 5.849 -4.027 1.00 20.00 H new ATOM 25 N TYR A 3 25.871 5.458 -1.048 1.00 20.00 N ATOM 26 CA TYR A 3 26.249 5.209 0.344 1.00 20.00 C ATOM 27 C TYR A 3 25.319 4.199 1.037 1.00 20.00 C ATOM 28 O TYR A 3 25.808 3.325 1.756 1.00 20.00 O ATOM 29 CB TYR A 3 26.310 6.541 1.101 1.00 20.00 C ATOM 30 CG TYR A 3 26.952 6.434 2.472 1.00 20.00 C ATOM 31 CD1 TYR A 3 28.353 6.332 2.588 1.00 20.00 C ATOM 32 CD2 TYR A 3 26.150 6.449 3.630 1.00 20.00 C ATOM 33 CE1 TYR A 3 28.956 6.245 3.858 1.00 20.00 C ATOM 34 CE2 TYR A 3 26.750 6.380 4.901 1.00 20.00 C ATOM 35 CZ TYR A 3 28.151 6.275 5.019 1.00 20.00 C ATOM 36 OH TYR A 3 28.716 6.237 6.255 1.00 20.00 O ATOM 0 H TYR A 3 25.562 6.415 -1.220 1.00 20.00 H new ATOM 0 HA TYR A 3 27.238 4.750 0.352 1.00 20.00 H new ATOM 0 HB2 TYR A 3 26.867 7.263 0.504 1.00 20.00 H new ATOM 0 HB3 TYR A 3 25.299 6.932 1.212 1.00 20.00 H new ATOM 0 HD1 TYR A 3 28.967 6.321 1.699 1.00 20.00 H new ATOM 0 HD2 TYR A 3 25.075 6.513 3.542 1.00 20.00 H new ATOM 0 HE1 TYR A 3 30.029 6.156 3.944 1.00 20.00 H new ATOM 0 HE2 TYR A 3 26.135 6.408 5.789 1.00 20.00 H new ATOM 0 HH TYR A 3 28.013 6.267 6.937 1.00 20.00 H new ATOM 46 N ALA A 4 24.004 4.245 0.774 1.00 20.00 N ATOM 47 CA ALA A 4 23.069 3.229 1.261 1.00 20.00 C ATOM 48 C ALA A 4 23.456 1.814 0.793 1.00 20.00 C ATOM 49 O ALA A 4 23.455 0.874 1.591 1.00 20.00 O ATOM 50 CB ALA A 4 21.653 3.596 0.805 1.00 20.00 C ATOM 0 H ALA A 4 23.565 4.982 0.222 1.00 20.00 H new ATOM 0 HA ALA A 4 23.109 3.212 2.350 1.00 20.00 H new ATOM 0 HB1 ALA A 4 20.949 2.845 1.163 1.00 20.00 H new ATOM 0 HB2 ALA A 4 21.381 4.570 1.211 1.00 20.00 H new ATOM 0 HB3 ALA A 4 21.620 3.634 -0.284 1.00 20.00 H new ATOM 56 N GLN A 5 23.818 1.657 -0.488 1.00 20.00 N ATOM 57 CA GLN A 5 24.258 0.368 -1.020 1.00 20.00 C ATOM 58 C GLN A 5 25.614 -0.052 -0.438 1.00 20.00 C ATOM 59 O GLN A 5 25.773 -1.202 -0.036 1.00 20.00 O ATOM 60 CB GLN A 5 24.321 0.391 -2.553 1.00 20.00 C ATOM 61 CG GLN A 5 24.132 -1.040 -3.079 1.00 20.00 C ATOM 62 CD GLN A 5 24.891 -1.288 -4.371 1.00 20.00 C ATOM 63 OE1 GLN A 5 24.482 -0.888 -5.448 1.00 20.00 O ATOM 64 NE2 GLN A 5 26.012 -1.979 -4.323 1.00 20.00 N ATOM 0 H GLN A 5 23.813 2.412 -1.174 1.00 20.00 H new ATOM 0 HA GLN A 5 23.517 -0.371 -0.716 1.00 20.00 H new ATOM 0 HB2 GLN A 5 23.546 1.045 -2.953 1.00 20.00 H new ATOM 0 HB3 GLN A 5 25.279 0.792 -2.885 1.00 20.00 H new ATOM 0 HG2 GLN A 5 24.467 -1.749 -2.322 1.00 20.00 H new ATOM 0 HG3 GLN A 5 23.071 -1.227 -3.243 1.00 20.00 H new ATOM 0 HE21 GLN A 5 26.364 -2.319 -3.428 1.00 20.00 H new ATOM 0 HE22 GLN A 5 26.528 -2.174 -5.181 1.00 20.00 H new ATOM 73 N TRP A 6 26.566 0.886 -0.338 1.00 20.00 N ATOM 74 CA TRP A 6 27.858 0.655 0.308 1.00 20.00 C ATOM 75 C TRP A 6 27.682 0.069 1.716 1.00 20.00 C ATOM 76 O TRP A 6 28.283 -0.956 2.031 1.00 20.00 O ATOM 77 CB TRP A 6 28.670 1.957 0.321 1.00 20.00 C ATOM 78 CG TRP A 6 30.065 1.795 0.828 1.00 20.00 C ATOM 79 CD1 TRP A 6 31.121 1.420 0.076 1.00 20.00 C ATOM 80 CD2 TRP A 6 30.582 1.982 2.181 1.00 20.00 C ATOM 81 NE1 TRP A 6 32.235 1.279 0.878 1.00 20.00 N ATOM 82 CE2 TRP A 6 31.968 1.646 2.180 1.00 20.00 C ATOM 83 CE3 TRP A 6 30.025 2.418 3.403 1.00 20.00 C ATOM 84 CZ2 TRP A 6 32.766 1.750 3.328 1.00 20.00 C ATOM 85 CZ3 TRP A 6 30.817 2.529 4.562 1.00 20.00 C ATOM 86 CH2 TRP A 6 32.186 2.206 4.524 1.00 20.00 C ATOM 0 H TRP A 6 26.457 1.831 -0.706 1.00 20.00 H new ATOM 0 HA TRP A 6 28.414 -0.086 -0.266 1.00 20.00 H new ATOM 0 HB2 TRP A 6 28.706 2.361 -0.691 1.00 20.00 H new ATOM 0 HB3 TRP A 6 28.152 2.690 0.939 1.00 20.00 H new ATOM 0 HD1 TRP A 6 31.098 1.255 -0.991 1.00 20.00 H new ATOM 0 HE1 TRP A 6 33.141 0.946 0.549 1.00 20.00 H new ATOM 0 HE3 TRP A 6 28.976 2.670 3.449 1.00 20.00 H new ATOM 0 HZ2 TRP A 6 33.812 1.483 3.294 1.00 20.00 H new ATOM 0 HZ3 TRP A 6 30.371 2.864 5.486 1.00 20.00 H new ATOM 0 HH2 TRP A 6 32.790 2.308 5.413 1.00 20.00 H new ATOM 97 N LEU A 7 26.801 0.660 2.536 1.00 20.00 N ATOM 98 CA LEU A 7 26.431 0.103 3.838 1.00 20.00 C ATOM 99 C LEU A 7 25.805 -1.299 3.731 1.00 20.00 C ATOM 100 O LEU A 7 26.250 -2.188 4.461 1.00 20.00 O ATOM 101 CB LEU A 7 25.513 1.077 4.593 1.00 20.00 C ATOM 102 CG LEU A 7 26.217 2.359 5.078 1.00 20.00 C ATOM 103 CD1 LEU A 7 25.154 3.341 5.573 1.00 20.00 C ATOM 104 CD2 LEU A 7 27.203 2.096 6.224 1.00 20.00 C ATOM 0 H LEU A 7 26.328 1.536 2.313 1.00 20.00 H new ATOM 0 HA LEU A 7 27.350 -0.024 4.410 1.00 20.00 H new ATOM 0 HB2 LEU A 7 24.683 1.355 3.943 1.00 20.00 H new ATOM 0 HB3 LEU A 7 25.085 0.563 5.454 1.00 20.00 H new ATOM 0 HG LEU A 7 26.783 2.761 4.238 1.00 20.00 H new ATOM 0 HD11 LEU A 7 25.636 4.255 5.920 1.00 20.00 H new ATOM 0 HD12 LEU A 7 24.470 3.579 4.758 1.00 20.00 H new ATOM 0 HD13 LEU A 7 24.597 2.890 6.394 1.00 20.00 H new ATOM 0 HD21 LEU A 7 27.669 3.034 6.525 1.00 20.00 H new ATOM 0 HD22 LEU A 7 26.669 1.667 7.072 1.00 20.00 H new ATOM 0 HD23 LEU A 7 27.972 1.399 5.890 1.00 20.00 H new ATOM 116 N LYS A 8 24.837 -1.531 2.821 1.00 20.00 N ATOM 117 CA LYS A 8 24.267 -2.877 2.589 1.00 20.00 C ATOM 118 C LYS A 8 25.338 -3.935 2.307 1.00 20.00 C ATOM 119 O LYS A 8 25.242 -5.038 2.837 1.00 20.00 O ATOM 120 CB LYS A 8 23.262 -2.916 1.427 1.00 20.00 C ATOM 121 CG LYS A 8 21.872 -2.343 1.728 1.00 20.00 C ATOM 122 CD LYS A 8 20.871 -2.891 0.694 1.00 20.00 C ATOM 123 CE LYS A 8 19.794 -1.869 0.330 1.00 20.00 C ATOM 124 NZ LYS A 8 18.824 -2.446 -0.632 1.00 20.00 N ATOM 0 H LYS A 8 24.432 -0.803 2.233 1.00 20.00 H new ATOM 0 HA LYS A 8 23.754 -3.107 3.523 1.00 20.00 H new ATOM 0 HB2 LYS A 8 23.686 -2.367 0.586 1.00 20.00 H new ATOM 0 HB3 LYS A 8 23.146 -3.951 1.106 1.00 20.00 H new ATOM 0 HG2 LYS A 8 21.561 -2.618 2.736 1.00 20.00 H new ATOM 0 HG3 LYS A 8 21.897 -1.254 1.688 1.00 20.00 H new ATOM 0 HD2 LYS A 8 21.408 -3.186 -0.207 1.00 20.00 H new ATOM 0 HD3 LYS A 8 20.397 -3.789 1.091 1.00 20.00 H new ATOM 0 HE2 LYS A 8 19.272 -1.548 1.231 1.00 20.00 H new ATOM 0 HE3 LYS A 8 20.259 -0.983 -0.102 1.00 20.00 H new ATOM 0 HZ1 LYS A 8 18.102 -1.735 -0.865 1.00 20.00 H new ATOM 0 HZ2 LYS A 8 19.323 -2.731 -1.499 1.00 20.00 H new ATOM 0 HZ3 LYS A 8 18.367 -3.278 -0.207 1.00 20.00 H new ATOM 138 N ASP A 9 26.365 -3.602 1.521 1.00 20.00 N ATOM 139 CA ASP A 9 27.476 -4.495 1.159 1.00 20.00 C ATOM 140 C ASP A 9 28.477 -4.750 2.325 1.00 20.00 C ATOM 141 O ASP A 9 29.620 -5.164 2.093 1.00 20.00 O ATOM 142 CB ASP A 9 28.162 -3.954 -0.117 1.00 20.00 C ATOM 143 CG ASP A 9 27.234 -3.857 -1.346 1.00 20.00 C ATOM 144 OD1 ASP A 9 26.418 -4.787 -1.530 1.00 20.00 O ATOM 145 OD2 ASP A 9 27.377 -2.896 -2.144 1.00 20.00 O ATOM 0 H ASP A 9 26.452 -2.675 1.104 1.00 20.00 H new ATOM 0 HA ASP A 9 27.064 -5.482 0.948 1.00 20.00 H new ATOM 0 HB2 ASP A 9 28.569 -2.965 0.095 1.00 20.00 H new ATOM 0 HB3 ASP A 9 29.005 -4.599 -0.363 1.00 20.00 H new ATOM 150 N GLY A 10 28.059 -4.501 3.578 1.00 20.00 N ATOM 151 CA GLY A 10 28.846 -4.646 4.806 1.00 20.00 C ATOM 152 C GLY A 10 29.742 -3.438 5.091 1.00 20.00 C ATOM 153 O GLY A 10 30.791 -3.586 5.718 1.00 20.00 O ATOM 0 H GLY A 10 27.111 -4.176 3.767 1.00 20.00 H new ATOM 0 HA2 GLY A 10 28.170 -4.796 5.648 1.00 20.00 H new ATOM 0 HA3 GLY A 10 29.465 -5.540 4.730 1.00 20.00 H new ATOM 157 N GLY A 11 29.362 -2.255 4.594 1.00 20.00 N ATOM 158 CA GLY A 11 30.184 -1.049 4.595 1.00 20.00 C ATOM 159 C GLY A 11 31.571 -1.321 3.997 1.00 20.00 C ATOM 160 O GLY A 11 31.662 -1.683 2.823 1.00 20.00 O ATOM 0 H GLY A 11 28.446 -2.111 4.169 1.00 20.00 H new ATOM 0 HA2 GLY A 11 29.686 -0.266 4.023 1.00 20.00 H new ATOM 0 HA3 GLY A 11 30.291 -0.680 5.615 1.00 20.00 H new ATOM 164 N PRO A 12 32.665 -1.197 4.774 1.00 20.00 N ATOM 165 CA PRO A 12 34.009 -1.447 4.264 1.00 20.00 C ATOM 166 C PRO A 12 34.335 -2.945 4.098 1.00 20.00 C ATOM 167 O PRO A 12 35.353 -3.268 3.485 1.00 20.00 O ATOM 168 CB PRO A 12 34.934 -0.738 5.259 1.00 20.00 C ATOM 169 CG PRO A 12 34.179 -0.807 6.587 1.00 20.00 C ATOM 170 CD PRO A 12 32.705 -0.815 6.180 1.00 20.00 C ATOM 0 HA PRO A 12 34.130 -1.063 3.251 1.00 20.00 H new ATOM 0 HB2 PRO A 12 35.903 -1.234 5.325 1.00 20.00 H new ATOM 0 HB3 PRO A 12 35.123 0.293 4.962 1.00 20.00 H new ATOM 0 HG2 PRO A 12 34.442 -1.703 7.149 1.00 20.00 H new ATOM 0 HG3 PRO A 12 34.412 0.047 7.223 1.00 20.00 H new ATOM 0 HD2 PRO A 12 32.138 -1.519 6.789 1.00 20.00 H new ATOM 0 HD3 PRO A 12 32.257 0.167 6.328 1.00 20.00 H new ATOM 178 N SER A 13 33.487 -3.867 4.588 1.00 20.00 N ATOM 179 CA SER A 13 33.764 -5.314 4.617 1.00 20.00 C ATOM 180 C SER A 13 34.007 -5.949 3.245 1.00 20.00 C ATOM 181 O SER A 13 34.677 -6.977 3.173 1.00 20.00 O ATOM 182 CB SER A 13 32.598 -6.066 5.264 1.00 20.00 C ATOM 183 OG SER A 13 32.939 -7.429 5.431 1.00 20.00 O ATOM 0 H SER A 13 32.577 -3.624 4.980 1.00 20.00 H new ATOM 0 HA SER A 13 34.686 -5.403 5.192 1.00 20.00 H new ATOM 0 HB2 SER A 13 32.358 -5.621 6.230 1.00 20.00 H new ATOM 0 HB3 SER A 13 31.707 -5.978 4.642 1.00 20.00 H new ATOM 0 HG SER A 13 32.190 -7.905 5.847 1.00 20.00 H new ATOM 189 N SER A 14 33.432 -5.390 2.179 1.00 20.00 N ATOM 190 CA SER A 14 33.575 -5.861 0.798 1.00 20.00 C ATOM 191 C SER A 14 34.787 -5.251 0.073 1.00 20.00 C ATOM 192 O SER A 14 35.068 -5.637 -1.059 1.00 20.00 O ATOM 193 CB SER A 14 32.285 -5.573 0.010 1.00 20.00 C ATOM 194 OG SER A 14 31.549 -4.498 0.567 1.00 20.00 O ATOM 0 H SER A 14 32.833 -4.568 2.255 1.00 20.00 H new ATOM 0 HA SER A 14 33.751 -6.936 0.847 1.00 20.00 H new ATOM 0 HB2 SER A 14 32.537 -5.342 -1.025 1.00 20.00 H new ATOM 0 HB3 SER A 14 31.663 -6.468 -0.006 1.00 20.00 H new ATOM 0 HG SER A 14 30.711 -4.837 0.945 1.00 20.00 H new ATOM 200 N GLY A 15 35.501 -4.293 0.683 1.00 20.00 N ATOM 201 CA GLY A 15 36.720 -3.681 0.137 1.00 20.00 C ATOM 202 C GLY A 15 36.495 -2.556 -0.885 1.00 20.00 C ATOM 203 O GLY A 15 37.431 -1.822 -1.193 1.00 20.00 O ATOM 0 H GLY A 15 35.239 -3.913 1.593 1.00 20.00 H new ATOM 0 HA2 GLY A 15 37.308 -3.284 0.964 1.00 20.00 H new ATOM 0 HA3 GLY A 15 37.318 -4.461 -0.334 1.00 20.00 H new ATOM 207 N ARG A 16 35.266 -2.389 -1.390 1.00 20.00 N ATOM 208 CA ARG A 16 34.836 -1.271 -2.245 1.00 20.00 C ATOM 209 C ARG A 16 35.032 0.084 -1.527 1.00 20.00 C ATOM 210 O ARG A 16 34.441 0.276 -0.460 1.00 20.00 O ATOM 211 CB ARG A 16 33.387 -1.499 -2.726 1.00 20.00 C ATOM 212 CG ARG A 16 32.337 -1.683 -1.610 1.00 20.00 C ATOM 213 CD ARG A 16 31.263 -2.721 -1.955 1.00 20.00 C ATOM 214 NE ARG A 16 30.328 -2.278 -3.001 1.00 20.00 N ATOM 215 CZ ARG A 16 29.876 -2.984 -4.029 1.00 20.00 C ATOM 216 NH1 ARG A 16 30.320 -4.186 -4.318 1.00 20.00 N ATOM 217 NH2 ARG A 16 28.950 -2.484 -4.807 1.00 20.00 N ATOM 0 H ARG A 16 34.514 -3.053 -1.208 1.00 20.00 H new ATOM 0 HA ARG A 16 35.466 -1.234 -3.134 1.00 20.00 H new ATOM 0 HB2 ARG A 16 33.090 -0.651 -3.344 1.00 20.00 H new ATOM 0 HB3 ARG A 16 33.370 -2.381 -3.366 1.00 20.00 H new ATOM 0 HG2 ARG A 16 32.841 -1.983 -0.692 1.00 20.00 H new ATOM 0 HG3 ARG A 16 31.856 -0.725 -1.411 1.00 20.00 H new ATOM 0 HD2 ARG A 16 31.750 -3.640 -2.281 1.00 20.00 H new ATOM 0 HD3 ARG A 16 30.699 -2.961 -1.054 1.00 20.00 H new ATOM 0 HE ARG A 16 29.989 -1.319 -2.927 1.00 20.00 H new ATOM 0 HH11 ARG A 16 31.043 -4.615 -3.741 1.00 20.00 H new ATOM 0 HH12 ARG A 16 29.941 -4.690 -5.120 1.00 20.00 H new ATOM 0 HH21 ARG A 16 28.577 -1.553 -4.622 1.00 20.00 H new ATOM 0 HH22 ARG A 16 28.601 -3.026 -5.598 1.00 20.00 H new ATOM 231 N PRO A 17 35.851 1.021 -2.056 1.00 20.00 N ATOM 232 CA PRO A 17 36.056 2.340 -1.450 1.00 20.00 C ATOM 233 C PRO A 17 34.732 3.087 -1.182 1.00 20.00 C ATOM 234 O PRO A 17 33.867 3.100 -2.062 1.00 20.00 O ATOM 235 CB PRO A 17 36.940 3.119 -2.433 1.00 20.00 C ATOM 236 CG PRO A 17 37.699 2.025 -3.178 1.00 20.00 C ATOM 237 CD PRO A 17 36.683 0.887 -3.246 1.00 20.00 C ATOM 0 HA PRO A 17 36.525 2.238 -0.471 1.00 20.00 H new ATOM 0 HB2 PRO A 17 36.344 3.727 -3.113 1.00 20.00 H new ATOM 0 HB3 PRO A 17 37.619 3.795 -1.913 1.00 20.00 H new ATOM 0 HG2 PRO A 17 38.006 2.352 -4.172 1.00 20.00 H new ATOM 0 HG3 PRO A 17 38.603 1.728 -2.647 1.00 20.00 H new ATOM 0 HD2 PRO A 17 36.081 0.954 -4.152 1.00 20.00 H new ATOM 0 HD3 PRO A 17 37.182 -0.082 -3.266 1.00 20.00 H new ATOM 245 N PRO A 18 34.544 3.712 0.000 1.00 20.00 N ATOM 246 CA PRO A 18 33.337 4.481 0.300 1.00 20.00 C ATOM 247 C PRO A 18 33.170 5.705 -0.620 1.00 20.00 C ATOM 248 O PRO A 18 34.148 6.405 -0.885 1.00 20.00 O ATOM 249 CB PRO A 18 33.436 4.900 1.771 1.00 20.00 C ATOM 250 CG PRO A 18 34.907 4.702 2.136 1.00 20.00 C ATOM 251 CD PRO A 18 35.401 3.628 1.171 1.00 20.00 C ATOM 0 HA PRO A 18 32.453 3.868 0.122 1.00 20.00 H new ATOM 0 HB2 PRO A 18 33.131 5.937 1.908 1.00 20.00 H new ATOM 0 HB3 PRO A 18 32.787 4.291 2.400 1.00 20.00 H new ATOM 0 HG2 PRO A 18 35.472 5.627 2.022 1.00 20.00 H new ATOM 0 HG3 PRO A 18 35.019 4.385 3.173 1.00 20.00 H new ATOM 0 HD2 PRO A 18 36.444 3.795 0.903 1.00 20.00 H new ATOM 0 HD3 PRO A 18 35.343 2.639 1.626 1.00 20.00 H new ATOM 259 N PRO A 19 31.938 6.000 -1.084 1.00 20.00 N ATOM 260 CA PRO A 19 31.646 7.178 -1.893 1.00 20.00 C ATOM 261 C PRO A 19 31.566 8.442 -1.020 1.00 20.00 C ATOM 262 O PRO A 19 30.605 8.628 -0.272 1.00 20.00 O ATOM 263 CB PRO A 19 30.320 6.855 -2.590 1.00 20.00 C ATOM 264 CG PRO A 19 29.596 5.962 -1.582 1.00 20.00 C ATOM 265 CD PRO A 19 30.734 5.195 -0.909 1.00 20.00 C ATOM 0 HA PRO A 19 32.428 7.393 -2.621 1.00 20.00 H new ATOM 0 HB2 PRO A 19 29.750 7.758 -2.808 1.00 20.00 H new ATOM 0 HB3 PRO A 19 30.479 6.342 -3.539 1.00 20.00 H new ATOM 0 HG2 PRO A 19 29.026 6.549 -0.862 1.00 20.00 H new ATOM 0 HG3 PRO A 19 28.893 5.289 -2.073 1.00 20.00 H new ATOM 0 HD2 PRO A 19 30.523 5.038 0.149 1.00 20.00 H new ATOM 0 HD3 PRO A 19 30.857 4.210 -1.359 1.00 20.00 H new