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= 1.15 K(o=1.1,f=-0.18) 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 -61:sc= 0.0291 USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 25.495 5.886 -3.909 1.00 20.00 N ATOM 16 CA ALA A 2 25.557 4.448 -3.646 1.00 20.00 C ATOM 17 C ALA A 2 25.830 4.111 -2.162 1.00 20.00 C ATOM 18 O ALA A 2 25.905 2.937 -1.806 1.00 20.00 O ATOM 19 CB ALA A 2 26.603 3.844 -4.594 1.00 20.00 C ATOM 0 HA ALA A 2 24.581 4.003 -3.841 1.00 20.00 H new ATOM 0 HB1 ALA A 2 26.673 2.770 -4.422 1.00 20.00 H new ATOM 0 HB2 ALA A 2 26.307 4.028 -5.627 1.00 20.00 H new ATOM 0 HB3 ALA A 2 27.573 4.305 -4.407 1.00 20.00 H new ATOM 25 N TYR A 3 25.955 5.122 -1.287 1.00 20.00 N ATOM 26 CA TYR A 3 26.332 4.981 0.126 1.00 20.00 C ATOM 27 C TYR A 3 25.410 4.040 0.922 1.00 20.00 C ATOM 28 O TYR A 3 25.888 3.199 1.685 1.00 20.00 O ATOM 29 CB TYR A 3 26.382 6.376 0.768 1.00 20.00 C ATOM 30 CG TYR A 3 27.040 6.389 2.134 1.00 20.00 C ATOM 31 CD1 TYR A 3 28.435 6.224 2.229 1.00 20.00 C ATOM 32 CD2 TYR A 3 26.269 6.565 3.301 1.00 20.00 C ATOM 33 CE1 TYR A 3 29.062 6.210 3.488 1.00 20.00 C ATOM 34 CE2 TYR A 3 26.896 6.575 4.562 1.00 20.00 C ATOM 35 CZ TYR A 3 28.293 6.384 4.657 1.00 20.00 C ATOM 36 OH TYR A 3 28.903 6.352 5.872 1.00 20.00 O ATOM 0 H TYR A 3 25.790 6.092 -1.555 1.00 20.00 H new ATOM 0 HA TYR A 3 27.315 4.512 0.158 1.00 20.00 H new ATOM 0 HB2 TYR A 3 26.923 7.053 0.106 1.00 20.00 H new ATOM 0 HB3 TYR A 3 25.367 6.762 0.859 1.00 20.00 H new ATOM 0 HD1 TYR A 3 29.026 6.108 1.332 1.00 20.00 H new ATOM 0 HD2 TYR A 3 25.199 6.692 3.228 1.00 20.00 H new ATOM 0 HE1 TYR A 3 30.130 6.066 3.559 1.00 20.00 H new ATOM 0 HE2 TYR A 3 26.310 6.729 5.456 1.00 20.00 H new ATOM 0 HH TYR A 3 28.236 6.489 6.577 1.00 20.00 H new ATOM 46 N ALA A 4 24.092 4.138 0.699 1.00 20.00 N ATOM 47 CA ALA A 4 23.094 3.244 1.284 1.00 20.00 C ATOM 48 C ALA A 4 23.390 1.769 0.959 1.00 20.00 C ATOM 49 O ALA A 4 23.419 0.926 1.857 1.00 20.00 O ATOM 50 CB ALA A 4 21.706 3.667 0.784 1.00 20.00 C ATOM 0 H ALA A 4 23.687 4.854 0.096 1.00 20.00 H new ATOM 0 HA ALA A 4 23.128 3.327 2.370 1.00 20.00 H new ATOM 0 HB1 ALA A 4 20.949 3.009 1.212 1.00 20.00 H new ATOM 0 HB2 ALA A 4 21.507 4.695 1.088 1.00 20.00 H new ATOM 0 HB3 ALA A 4 21.674 3.598 -0.303 1.00 20.00 H new ATOM 56 N GLN A 5 23.650 1.462 -0.320 1.00 20.00 N ATOM 57 CA GLN A 5 24.020 0.115 -0.748 1.00 20.00 C ATOM 58 C GLN A 5 25.399 -0.288 -0.203 1.00 20.00 C ATOM 59 O GLN A 5 25.543 -1.390 0.316 1.00 20.00 O ATOM 60 CB GLN A 5 23.978 0.004 -2.280 1.00 20.00 C ATOM 61 CG GLN A 5 23.749 -1.455 -2.711 1.00 20.00 C ATOM 62 CD GLN A 5 24.591 -1.841 -3.922 1.00 20.00 C ATOM 63 OE1 GLN A 5 24.363 -1.391 -5.034 1.00 20.00 O ATOM 64 NE2 GLN A 5 25.583 -2.688 -3.749 1.00 20.00 N ATOM 0 H GLN A 5 23.609 2.141 -1.080 1.00 20.00 H new ATOM 0 HA GLN A 5 23.290 -0.580 -0.334 1.00 20.00 H new ATOM 0 HB2 GLN A 5 23.181 0.635 -2.674 1.00 20.00 H new ATOM 0 HB3 GLN A 5 24.913 0.371 -2.702 1.00 20.00 H new ATOM 0 HG2 GLN A 5 23.987 -2.118 -1.880 1.00 20.00 H new ATOM 0 HG3 GLN A 5 22.694 -1.601 -2.943 1.00 20.00 H new ATOM 0 HE21 GLN A 5 25.776 -3.065 -2.821 1.00 20.00 H new ATOM 0 HE22 GLN A 5 26.159 -2.967 -4.543 1.00 20.00 H new ATOM 73 N TRP A 6 26.389 0.616 -0.254 1.00 20.00 N ATOM 74 CA TRP A 6 27.735 0.388 0.282 1.00 20.00 C ATOM 75 C TRP A 6 27.687 -0.123 1.729 1.00 20.00 C ATOM 76 O TRP A 6 28.267 -1.167 2.028 1.00 20.00 O ATOM 77 CB TRP A 6 28.579 1.666 0.148 1.00 20.00 C ATOM 78 CG TRP A 6 30.026 1.510 0.504 1.00 20.00 C ATOM 79 CD1 TRP A 6 30.988 1.039 -0.322 1.00 20.00 C ATOM 80 CD2 TRP A 6 30.698 1.811 1.768 1.00 20.00 C ATOM 81 NE1 TRP A 6 32.196 1.003 0.347 1.00 20.00 N ATOM 82 CE2 TRP A 6 32.070 1.439 1.645 1.00 20.00 C ATOM 83 CE3 TRP A 6 30.292 2.351 3.009 1.00 20.00 C ATOM 84 CZ2 TRP A 6 32.989 1.576 2.694 1.00 20.00 C ATOM 85 CZ3 TRP A 6 31.210 2.511 4.066 1.00 20.00 C ATOM 86 CH2 TRP A 6 32.555 2.128 3.910 1.00 20.00 C ATOM 0 H TRP A 6 26.273 1.538 -0.675 1.00 20.00 H new ATOM 0 HA TRP A 6 28.214 -0.396 -0.305 1.00 20.00 H new ATOM 0 HB2 TRP A 6 28.510 2.023 -0.880 1.00 20.00 H new ATOM 0 HB3 TRP A 6 28.145 2.438 0.784 1.00 20.00 H new ATOM 0 HD1 TRP A 6 30.835 0.737 -1.348 1.00 20.00 H new ATOM 0 HE1 TRP A 6 33.073 0.691 -0.070 1.00 20.00 H new ATOM 0 HE3 TRP A 6 29.262 2.646 3.150 1.00 20.00 H new ATOM 0 HZ2 TRP A 6 34.015 1.262 2.569 1.00 20.00 H new ATOM 0 HZ3 TRP A 6 30.878 2.931 5.004 1.00 20.00 H new ATOM 0 HH2 TRP A 6 33.252 2.258 4.724 1.00 20.00 H new ATOM 97 N LEU A 7 26.937 0.560 2.606 1.00 20.00 N ATOM 98 CA LEU A 7 26.687 0.099 3.975 1.00 20.00 C ATOM 99 C LEU A 7 25.949 -1.248 4.020 1.00 20.00 C ATOM 100 O LEU A 7 26.351 -2.123 4.786 1.00 20.00 O ATOM 101 CB LEU A 7 25.901 1.164 4.756 1.00 20.00 C ATOM 102 CG LEU A 7 26.677 2.465 5.032 1.00 20.00 C ATOM 103 CD1 LEU A 7 25.713 3.491 5.629 1.00 20.00 C ATOM 104 CD2 LEU A 7 27.837 2.260 6.014 1.00 20.00 C ATOM 0 H LEU A 7 26.487 1.448 2.384 1.00 20.00 H new ATOM 0 HA LEU A 7 27.659 -0.056 4.444 1.00 20.00 H new ATOM 0 HB2 LEU A 7 24.996 1.408 4.200 1.00 20.00 H new ATOM 0 HB3 LEU A 7 25.585 0.737 5.708 1.00 20.00 H new ATOM 0 HG LEU A 7 27.097 2.807 4.086 1.00 20.00 H new ATOM 0 HD11 LEU A 7 26.248 4.419 5.830 1.00 20.00 H new ATOM 0 HD12 LEU A 7 24.905 3.684 4.924 1.00 20.00 H new ATOM 0 HD13 LEU A 7 25.298 3.102 6.559 1.00 20.00 H new ATOM 0 HD21 LEU A 7 28.351 3.208 6.174 1.00 20.00 H new ATOM 0 HD22 LEU A 7 27.449 1.893 6.964 1.00 20.00 H new ATOM 0 HD23 LEU A 7 28.537 1.533 5.603 1.00 20.00 H new ATOM 116 N LYS A 8 24.904 -1.436 3.200 1.00 20.00 N ATOM 117 CA LYS A 8 24.114 -2.677 3.121 1.00 20.00 C ATOM 118 C LYS A 8 24.953 -3.919 2.783 1.00 20.00 C ATOM 119 O LYS A 8 24.675 -4.989 3.316 1.00 20.00 O ATOM 120 CB LYS A 8 22.967 -2.462 2.122 1.00 20.00 C ATOM 121 CG LYS A 8 21.965 -3.622 2.075 1.00 20.00 C ATOM 122 CD LYS A 8 20.722 -3.209 1.270 1.00 20.00 C ATOM 123 CE LYS A 8 20.009 -4.421 0.662 1.00 20.00 C ATOM 124 NZ LYS A 8 20.718 -4.914 -0.545 1.00 20.00 N ATOM 0 H LYS A 8 24.576 -0.714 2.558 1.00 20.00 H new ATOM 0 HA LYS A 8 23.707 -2.888 4.110 1.00 20.00 H new ATOM 0 HB2 LYS A 8 22.437 -1.546 2.383 1.00 20.00 H new ATOM 0 HB3 LYS A 8 23.387 -2.315 1.127 1.00 20.00 H new ATOM 0 HG2 LYS A 8 22.429 -4.497 1.620 1.00 20.00 H new ATOM 0 HG3 LYS A 8 21.676 -3.905 3.087 1.00 20.00 H new ATOM 0 HD2 LYS A 8 20.032 -2.669 1.918 1.00 20.00 H new ATOM 0 HD3 LYS A 8 21.015 -2.523 0.475 1.00 20.00 H new ATOM 0 HE2 LYS A 8 19.948 -5.219 1.402 1.00 20.00 H new ATOM 0 HE3 LYS A 8 18.986 -4.150 0.400 1.00 20.00 H new ATOM 0 HZ1 LYS A 8 20.212 -5.735 -0.934 1.00 20.00 H new ATOM 0 HZ2 LYS A 8 20.754 -4.159 -1.259 1.00 20.00 H new ATOM 0 HZ3 LYS A 8 21.686 -5.194 -0.289 1.00 20.00 H new ATOM 138 N ASP A 9 25.991 -3.783 1.951 1.00 20.00 N ATOM 139 CA ASP A 9 26.974 -4.844 1.674 1.00 20.00 C ATOM 140 C ASP A 9 27.988 -5.084 2.818 1.00 20.00 C ATOM 141 O ASP A 9 28.765 -6.035 2.749 1.00 20.00 O ATOM 142 CB ASP A 9 27.698 -4.524 0.356 1.00 20.00 C ATOM 143 CG ASP A 9 26.784 -4.734 -0.853 1.00 20.00 C ATOM 144 OD1 ASP A 9 26.596 -5.906 -1.242 1.00 20.00 O ATOM 145 OD2 ASP A 9 26.278 -3.726 -1.395 1.00 20.00 O ATOM 0 H ASP A 9 26.178 -2.920 1.441 1.00 20.00 H new ATOM 0 HA ASP A 9 26.420 -5.779 1.589 1.00 20.00 H new ATOM 0 HB2 ASP A 9 28.048 -3.492 0.374 1.00 20.00 H new ATOM 0 HB3 ASP A 9 28.580 -5.158 0.261 1.00 20.00 H new ATOM 150 N GLY A 10 27.985 -4.263 3.878 1.00 20.00 N ATOM 151 CA GLY A 10 28.929 -4.340 5.000 1.00 20.00 C ATOM 152 C GLY A 10 29.996 -3.237 5.002 1.00 20.00 C ATOM 153 O GLY A 10 30.959 -3.326 5.765 1.00 20.00 O ATOM 0 H GLY A 10 27.308 -3.507 3.980 1.00 20.00 H new ATOM 0 HA2 GLY A 10 28.370 -4.291 5.934 1.00 20.00 H new ATOM 0 HA3 GLY A 10 29.425 -5.310 4.976 1.00 20.00 H new ATOM 157 N GLY A 11 29.844 -2.210 4.156 1.00 20.00 N ATOM 158 CA GLY A 11 30.713 -1.040 4.043 1.00 20.00 C ATOM 159 C GLY A 11 32.194 -1.402 3.881 1.00 20.00 C ATOM 160 O GLY A 11 32.564 -1.924 2.827 1.00 20.00 O ATOM 0 H GLY A 11 29.067 -2.175 3.497 1.00 20.00 H new ATOM 0 HA2 GLY A 11 30.396 -0.441 3.189 1.00 20.00 H new ATOM 0 HA3 GLY A 11 30.592 -0.419 4.930 1.00 20.00 H new ATOM 164 N PRO A 12 33.056 -1.165 4.895 1.00 20.00 N ATOM 165 CA PRO A 12 34.461 -1.567 4.848 1.00 20.00 C ATOM 166 C PRO A 12 34.668 -3.061 4.561 1.00 20.00 C ATOM 167 O PRO A 12 35.644 -3.414 3.901 1.00 20.00 O ATOM 168 CB PRO A 12 35.057 -1.185 6.209 1.00 20.00 C ATOM 169 CG PRO A 12 34.123 -0.095 6.727 1.00 20.00 C ATOM 170 CD PRO A 12 32.766 -0.507 6.163 1.00 20.00 C ATOM 0 HA PRO A 12 34.956 -1.059 4.020 1.00 20.00 H new ATOM 0 HB2 PRO A 12 35.088 -2.039 6.885 1.00 20.00 H new ATOM 0 HB3 PRO A 12 36.079 -0.821 6.109 1.00 20.00 H new ATOM 0 HG2 PRO A 12 34.112 -0.057 7.816 1.00 20.00 H new ATOM 0 HG3 PRO A 12 34.422 0.893 6.377 1.00 20.00 H new ATOM 0 HD2 PRO A 12 32.245 -1.180 6.844 1.00 20.00 H new ATOM 0 HD3 PRO A 12 32.122 0.360 6.017 1.00 20.00 H new ATOM 178 N SER A 13 33.742 -3.929 5.004 1.00 20.00 N ATOM 179 CA SER A 13 33.808 -5.383 4.798 1.00 20.00 C ATOM 180 C SER A 13 33.907 -5.756 3.313 1.00 20.00 C ATOM 181 O SER A 13 34.658 -6.653 2.939 1.00 20.00 O ATOM 182 CB SER A 13 32.572 -6.042 5.423 1.00 20.00 C ATOM 183 OG SER A 13 32.731 -7.443 5.469 1.00 20.00 O ATOM 0 H SER A 13 32.915 -3.634 5.523 1.00 20.00 H new ATOM 0 HA SER A 13 34.714 -5.748 5.282 1.00 20.00 H new ATOM 0 HB2 SER A 13 32.415 -5.654 6.430 1.00 20.00 H new ATOM 0 HB3 SER A 13 31.685 -5.789 4.842 1.00 20.00 H new ATOM 0 HG SER A 13 31.935 -7.849 5.872 1.00 20.00 H new ATOM 189 N SER A 14 33.191 -5.020 2.453 1.00 20.00 N ATOM 190 CA SER A 14 33.147 -5.218 1.004 1.00 20.00 C ATOM 191 C SER A 14 34.451 -4.836 0.291 1.00 20.00 C ATOM 192 O SER A 14 34.630 -5.197 -0.869 1.00 20.00 O ATOM 193 CB SER A 14 32.020 -4.365 0.398 1.00 20.00 C ATOM 194 OG SER A 14 30.931 -4.210 1.288 1.00 20.00 O ATOM 0 H SER A 14 32.606 -4.243 2.761 1.00 20.00 H new ATOM 0 HA SER A 14 32.980 -6.285 0.854 1.00 20.00 H new ATOM 0 HB2 SER A 14 32.412 -3.383 0.132 1.00 20.00 H new ATOM 0 HB3 SER A 14 31.670 -4.829 -0.524 1.00 20.00 H new ATOM 0 HG SER A 14 30.554 -5.089 1.500 1.00 20.00 H new ATOM 200 N GLY A 15 35.327 -4.045 0.930 1.00 20.00 N ATOM 201 CA GLY A 15 36.580 -3.540 0.354 1.00 20.00 C ATOM 202 C GLY A 15 36.432 -2.574 -0.838 1.00 20.00 C ATOM 203 O GLY A 15 37.437 -2.162 -1.413 1.00 20.00 O ATOM 0 H GLY A 15 35.177 -3.731 1.889 1.00 20.00 H new ATOM 0 HA2 GLY A 15 37.140 -3.033 1.140 1.00 20.00 H new ATOM 0 HA3 GLY A 15 37.179 -4.392 0.034 1.00 20.00 H new ATOM 207 N ARG A 16 35.202 -2.200 -1.220 1.00 20.00 N ATOM 208 CA ARG A 16 34.894 -1.243 -2.293 1.00 20.00 C ATOM 209 C ARG A 16 35.169 0.197 -1.811 1.00 20.00 C ATOM 210 O ARG A 16 34.717 0.537 -0.715 1.00 20.00 O ATOM 211 CB ARG A 16 33.412 -1.420 -2.688 1.00 20.00 C ATOM 212 CG ARG A 16 32.890 -0.444 -3.766 1.00 20.00 C ATOM 213 CD ARG A 16 32.824 -1.025 -5.188 1.00 20.00 C ATOM 214 NE ARG A 16 31.423 -1.251 -5.601 1.00 20.00 N ATOM 215 CZ ARG A 16 30.923 -1.228 -6.831 1.00 20.00 C ATOM 216 NH1 ARG A 16 31.686 -1.116 -7.894 1.00 20.00 N ATOM 217 NH2 ARG A 16 29.626 -1.313 -7.014 1.00 20.00 N ATOM 0 H ARG A 16 34.363 -2.570 -0.773 1.00 20.00 H new ATOM 0 HA ARG A 16 35.526 -1.428 -3.161 1.00 20.00 H new ATOM 0 HB2 ARG A 16 33.269 -2.440 -3.046 1.00 20.00 H new ATOM 0 HB3 ARG A 16 32.800 -1.307 -1.793 1.00 20.00 H new ATOM 0 HG2 ARG A 16 31.893 -0.109 -3.480 1.00 20.00 H new ATOM 0 HG3 ARG A 16 33.531 0.437 -3.779 1.00 20.00 H new ATOM 0 HD2 ARG A 16 33.308 -0.343 -5.887 1.00 20.00 H new ATOM 0 HD3 ARG A 16 33.375 -1.965 -5.227 1.00 20.00 H new ATOM 0 HE ARG A 16 30.760 -1.448 -4.851 1.00 20.00 H new ATOM 0 HH11 ARG A 16 32.698 -1.043 -7.790 1.00 20.00 H new ATOM 0 HH12 ARG A 16 31.267 -1.102 -8.824 1.00 20.00 H new ATOM 0 HH21 ARG A 16 29.002 -1.397 -6.211 1.00 20.00 H new ATOM 0 HH22 ARG A 16 29.242 -1.295 -7.959 1.00 20.00 H new ATOM 231 N PRO A 17 35.803 1.069 -2.626 1.00 20.00 N ATOM 232 CA PRO A 17 35.894 2.511 -2.378 1.00 20.00 C ATOM 233 C PRO A 17 34.551 3.151 -1.946 1.00 20.00 C ATOM 234 O PRO A 17 33.579 3.054 -2.698 1.00 20.00 O ATOM 235 CB PRO A 17 36.407 3.119 -3.691 1.00 20.00 C ATOM 236 CG PRO A 17 37.238 1.992 -4.297 1.00 20.00 C ATOM 237 CD PRO A 17 36.473 0.738 -3.878 1.00 20.00 C ATOM 0 HA PRO A 17 36.563 2.707 -1.540 1.00 20.00 H new ATOM 0 HB2 PRO A 17 35.587 3.412 -4.347 1.00 20.00 H new ATOM 0 HB3 PRO A 17 37.007 4.011 -3.514 1.00 20.00 H new ATOM 0 HG2 PRO A 17 37.307 2.079 -5.381 1.00 20.00 H new ATOM 0 HG3 PRO A 17 38.258 1.990 -3.912 1.00 20.00 H new ATOM 0 HD2 PRO A 17 35.751 0.450 -4.642 1.00 20.00 H new ATOM 0 HD3 PRO A 17 37.151 -0.105 -3.746 1.00 20.00 H new ATOM 245 N PRO A 18 34.462 3.786 -0.757 1.00 20.00 N ATOM 246 CA PRO A 18 33.243 4.455 -0.304 1.00 20.00 C ATOM 247 C PRO A 18 32.946 5.726 -1.122 1.00 20.00 C ATOM 248 O PRO A 18 33.840 6.559 -1.296 1.00 20.00 O ATOM 249 CB PRO A 18 33.472 4.809 1.169 1.00 20.00 C ATOM 250 CG PRO A 18 34.991 4.844 1.317 1.00 20.00 C ATOM 251 CD PRO A 18 35.487 3.844 0.275 1.00 20.00 C ATOM 0 HA PRO A 18 32.381 3.802 -0.436 1.00 20.00 H new ATOM 0 HB2 PRO A 18 33.026 5.771 1.421 1.00 20.00 H new ATOM 0 HB3 PRO A 18 33.025 4.067 1.831 1.00 20.00 H new ATOM 0 HG2 PRO A 18 35.387 5.843 1.132 1.00 20.00 H new ATOM 0 HG3 PRO A 18 35.301 4.559 2.323 1.00 20.00 H new ATOM 0 HD2 PRO A 18 36.442 4.160 -0.143 1.00 20.00 H new ATOM 0 HD3 PRO A 18 35.644 2.862 0.722 1.00 20.00 H new ATOM 259 N PRO A 19 31.696 5.931 -1.583 1.00 20.00 N ATOM 260 CA PRO A 19 31.275 7.165 -2.239 1.00 20.00 C ATOM 261 C PRO A 19 31.020 8.258 -1.185 1.00 20.00 C ATOM 262 O PRO A 19 29.881 8.473 -0.767 1.00 20.00 O ATOM 263 CB PRO A 19 30.024 6.766 -3.031 1.00 20.00 C ATOM 264 CG PRO A 19 29.381 5.706 -2.136 1.00 20.00 C ATOM 265 CD PRO A 19 30.577 5.001 -1.496 1.00 20.00 C ATOM 0 HA PRO A 19 32.024 7.593 -2.906 1.00 20.00 H new ATOM 0 HB2 PRO A 19 29.360 7.615 -3.193 1.00 20.00 H new ATOM 0 HB3 PRO A 19 30.277 6.367 -4.013 1.00 20.00 H new ATOM 0 HG2 PRO A 19 28.732 6.156 -1.385 1.00 20.00 H new ATOM 0 HG3 PRO A 19 28.768 5.013 -2.712 1.00 20.00 H new ATOM 0 HD2 PRO A 19 30.366 4.743 -0.458 1.00 20.00 H new ATOM 0 HD3 PRO A 19 30.804 4.070 -2.016 1.00 20.00 H new