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= 1.11 K(o=1.1,f=-0.13) 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 -101:sc= 1.34 USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 24.982 5.632 -4.160 1.00 20.00 N ATOM 16 CA ALA A 2 25.761 4.395 -4.004 1.00 20.00 C ATOM 17 C ALA A 2 26.197 4.054 -2.561 1.00 20.00 C ATOM 18 O ALA A 2 26.344 2.876 -2.228 1.00 20.00 O ATOM 19 CB ALA A 2 26.979 4.509 -4.930 1.00 20.00 C ATOM 0 HA ALA A 2 25.108 3.564 -4.272 1.00 20.00 H new ATOM 0 HB1 ALA A 2 27.587 3.608 -4.845 1.00 20.00 H new ATOM 0 HB2 ALA A 2 26.643 4.624 -5.961 1.00 20.00 H new ATOM 0 HB3 ALA A 2 27.574 5.376 -4.644 1.00 20.00 H new ATOM 25 N TYR A 3 26.360 5.064 -1.697 1.00 20.00 N ATOM 26 CA TYR A 3 26.659 4.911 -0.272 1.00 20.00 C ATOM 27 C TYR A 3 25.597 4.096 0.491 1.00 20.00 C ATOM 28 O TYR A 3 25.936 3.358 1.416 1.00 20.00 O ATOM 29 CB TYR A 3 26.824 6.301 0.359 1.00 20.00 C ATOM 30 CG TYR A 3 27.719 6.306 1.583 1.00 20.00 C ATOM 31 CD1 TYR A 3 27.214 5.974 2.855 1.00 20.00 C ATOM 32 CD2 TYR A 3 29.077 6.645 1.439 1.00 20.00 C ATOM 33 CE1 TYR A 3 28.071 5.987 3.973 1.00 20.00 C ATOM 34 CE2 TYR A 3 29.939 6.650 2.549 1.00 20.00 C ATOM 35 CZ TYR A 3 29.433 6.323 3.824 1.00 20.00 C ATOM 36 OH TYR A 3 30.244 6.353 4.914 1.00 20.00 O ATOM 0 H TYR A 3 26.284 6.040 -1.982 1.00 20.00 H new ATOM 0 HA TYR A 3 27.586 4.344 -0.193 1.00 20.00 H new ATOM 0 HB2 TYR A 3 27.235 6.983 -0.385 1.00 20.00 H new ATOM 0 HB3 TYR A 3 25.842 6.685 0.635 1.00 20.00 H new ATOM 0 HD1 TYR A 3 26.173 5.710 2.973 1.00 20.00 H new ATOM 0 HD2 TYR A 3 29.462 6.904 0.464 1.00 20.00 H new ATOM 0 HE1 TYR A 3 27.683 5.738 4.950 1.00 20.00 H new ATOM 0 HE2 TYR A 3 30.982 6.903 2.426 1.00 20.00 H new ATOM 0 HH TYR A 3 31.152 6.601 4.640 1.00 20.00 H new ATOM 46 N ALA A 4 24.321 4.181 0.084 1.00 20.00 N ATOM 47 CA ALA A 4 23.237 3.397 0.674 1.00 20.00 C ATOM 48 C ALA A 4 23.484 1.891 0.495 1.00 20.00 C ATOM 49 O ALA A 4 23.362 1.117 1.445 1.00 20.00 O ATOM 50 CB ALA A 4 21.908 3.828 0.040 1.00 20.00 C ATOM 0 H ALA A 4 24.016 4.800 -0.667 1.00 20.00 H new ATOM 0 HA ALA A 4 23.196 3.584 1.747 1.00 20.00 H new ATOM 0 HB1 ALA A 4 21.093 3.249 0.474 1.00 20.00 H new ATOM 0 HB2 ALA A 4 21.741 4.888 0.230 1.00 20.00 H new ATOM 0 HB3 ALA A 4 21.945 3.654 -1.035 1.00 20.00 H new ATOM 56 N GLN A 5 23.883 1.483 -0.718 1.00 20.00 N ATOM 57 CA GLN A 5 24.273 0.104 -0.995 1.00 20.00 C ATOM 58 C GLN A 5 25.586 -0.258 -0.289 1.00 20.00 C ATOM 59 O GLN A 5 25.668 -1.324 0.311 1.00 20.00 O ATOM 60 CB GLN A 5 24.388 -0.133 -2.506 1.00 20.00 C ATOM 61 CG GLN A 5 24.224 -1.630 -2.807 1.00 20.00 C ATOM 62 CD GLN A 5 24.875 -2.016 -4.128 1.00 20.00 C ATOM 63 OE1 GLN A 5 24.380 -1.714 -5.203 1.00 20.00 O ATOM 64 NE2 GLN A 5 26.009 -2.683 -4.096 1.00 20.00 N ATOM 0 H GLN A 5 23.942 2.101 -1.528 1.00 20.00 H new ATOM 0 HA GLN A 5 23.493 -0.547 -0.601 1.00 20.00 H new ATOM 0 HB2 GLN A 5 23.625 0.440 -3.033 1.00 20.00 H new ATOM 0 HB3 GLN A 5 25.355 0.217 -2.867 1.00 20.00 H new ATOM 0 HG2 GLN A 5 24.666 -2.214 -2.000 1.00 20.00 H new ATOM 0 HG3 GLN A 5 23.164 -1.881 -2.837 1.00 20.00 H new ATOM 0 HE21 GLN A 5 26.426 -2.937 -3.201 1.00 20.00 H new ATOM 0 HE22 GLN A 5 26.471 -2.946 -4.967 1.00 20.00 H new ATOM 73 N TRP A 6 26.582 0.639 -0.308 1.00 20.00 N ATOM 74 CA TRP A 6 27.858 0.441 0.387 1.00 20.00 C ATOM 75 C TRP A 6 27.647 0.050 1.858 1.00 20.00 C ATOM 76 O TRP A 6 28.172 -0.970 2.296 1.00 20.00 O ATOM 77 CB TRP A 6 28.730 1.695 0.231 1.00 20.00 C ATOM 78 CG TRP A 6 30.149 1.558 0.687 1.00 20.00 C ATOM 79 CD1 TRP A 6 31.158 1.020 -0.033 1.00 20.00 C ATOM 80 CD2 TRP A 6 30.735 1.958 1.963 1.00 20.00 C ATOM 81 NE1 TRP A 6 32.329 1.058 0.699 1.00 20.00 N ATOM 82 CE2 TRP A 6 32.116 1.605 1.950 1.00 20.00 C ATOM 83 CE3 TRP A 6 30.239 2.584 3.129 1.00 20.00 C ATOM 84 CZ2 TRP A 6 32.959 1.843 3.044 1.00 20.00 C ATOM 85 CZ3 TRP A 6 31.080 2.838 4.230 1.00 20.00 C ATOM 86 CH2 TRP A 6 32.437 2.470 4.189 1.00 20.00 C ATOM 0 H TRP A 6 26.523 1.526 -0.809 1.00 20.00 H new ATOM 0 HA TRP A 6 28.385 -0.396 -0.071 1.00 20.00 H new ATOM 0 HB2 TRP A 6 28.731 1.986 -0.819 1.00 20.00 H new ATOM 0 HB3 TRP A 6 28.266 2.510 0.787 1.00 20.00 H new ATOM 0 HD1 TRP A 6 31.063 0.620 -1.032 1.00 20.00 H new ATOM 0 HE1 TRP A 6 33.232 0.726 0.361 1.00 20.00 H new ATOM 0 HE3 TRP A 6 29.199 2.872 3.177 1.00 20.00 H new ATOM 0 HZ2 TRP A 6 33.997 1.548 3.008 1.00 20.00 H new ATOM 0 HZ3 TRP A 6 30.681 3.318 5.111 1.00 20.00 H new ATOM 0 HH2 TRP A 6 33.077 2.669 5.036 1.00 20.00 H new ATOM 97 N LEU A 7 26.814 0.792 2.604 1.00 20.00 N ATOM 98 CA LEU A 7 26.427 0.412 3.968 1.00 20.00 C ATOM 99 C LEU A 7 25.710 -0.949 4.032 1.00 20.00 C ATOM 100 O LEU A 7 26.101 -1.783 4.850 1.00 20.00 O ATOM 101 CB LEU A 7 25.580 1.518 4.618 1.00 20.00 C ATOM 102 CG LEU A 7 26.347 2.820 4.923 1.00 20.00 C ATOM 103 CD1 LEU A 7 25.347 3.853 5.453 1.00 20.00 C ATOM 104 CD2 LEU A 7 27.455 2.632 5.968 1.00 20.00 C ATOM 0 H LEU A 7 26.394 1.664 2.281 1.00 20.00 H new ATOM 0 HA LEU A 7 27.349 0.296 4.537 1.00 20.00 H new ATOM 0 HB2 LEU A 7 24.743 1.751 3.959 1.00 20.00 H new ATOM 0 HB3 LEU A 7 25.157 1.135 5.547 1.00 20.00 H new ATOM 0 HG LEU A 7 26.824 3.147 3.999 1.00 20.00 H new ATOM 0 HD11 LEU A 7 25.869 4.784 5.676 1.00 20.00 H new ATOM 0 HD12 LEU A 7 24.581 4.038 4.700 1.00 20.00 H new ATOM 0 HD13 LEU A 7 24.879 3.473 6.361 1.00 20.00 H new ATOM 0 HD21 LEU A 7 27.958 3.583 6.140 1.00 20.00 H new ATOM 0 HD22 LEU A 7 27.018 2.279 6.902 1.00 20.00 H new ATOM 0 HD23 LEU A 7 28.177 1.900 5.605 1.00 20.00 H new ATOM 116 N LYS A 8 24.709 -1.204 3.169 1.00 20.00 N ATOM 117 CA LYS A 8 24.012 -2.506 3.088 1.00 20.00 C ATOM 118 C LYS A 8 24.973 -3.686 2.885 1.00 20.00 C ATOM 119 O LYS A 8 24.785 -4.726 3.509 1.00 20.00 O ATOM 120 CB LYS A 8 22.957 -2.501 1.969 1.00 20.00 C ATOM 121 CG LYS A 8 21.692 -1.707 2.329 1.00 20.00 C ATOM 122 CD LYS A 8 20.770 -1.523 1.113 1.00 20.00 C ATOM 123 CE LYS A 8 20.139 -2.849 0.666 1.00 20.00 C ATOM 124 NZ LYS A 8 19.368 -2.691 -0.590 1.00 20.00 N ATOM 0 H LYS A 8 24.358 -0.513 2.506 1.00 20.00 H new ATOM 0 HA LYS A 8 23.520 -2.644 4.051 1.00 20.00 H new ATOM 0 HB2 LYS A 8 23.398 -2.079 1.066 1.00 20.00 H new ATOM 0 HB3 LYS A 8 22.679 -3.529 1.737 1.00 20.00 H new ATOM 0 HG2 LYS A 8 21.151 -2.225 3.121 1.00 20.00 H new ATOM 0 HG3 LYS A 8 21.975 -0.730 2.722 1.00 20.00 H new ATOM 0 HD2 LYS A 8 19.982 -0.811 1.359 1.00 20.00 H new ATOM 0 HD3 LYS A 8 21.339 -1.095 0.288 1.00 20.00 H new ATOM 0 HE2 LYS A 8 20.921 -3.594 0.522 1.00 20.00 H new ATOM 0 HE3 LYS A 8 19.483 -3.223 1.452 1.00 20.00 H new ATOM 0 HZ1 LYS A 8 18.956 -3.606 -0.862 1.00 20.00 H new ATOM 0 HZ2 LYS A 8 18.606 -1.998 -0.445 1.00 20.00 H new ATOM 0 HZ3 LYS A 8 20.000 -2.358 -1.346 1.00 20.00 H new ATOM 138 N ASP A 9 26.021 -3.513 2.076 1.00 20.00 N ATOM 139 CA ASP A 9 27.063 -4.512 1.794 1.00 20.00 C ATOM 140 C ASP A 9 28.122 -4.639 2.922 1.00 20.00 C ATOM 141 O ASP A 9 29.226 -5.145 2.690 1.00 20.00 O ATOM 142 CB ASP A 9 27.715 -4.199 0.432 1.00 20.00 C ATOM 143 CG ASP A 9 26.742 -4.190 -0.757 1.00 20.00 C ATOM 144 OD1 ASP A 9 25.757 -4.964 -0.729 1.00 20.00 O ATOM 145 OD2 ASP A 9 27.009 -3.435 -1.722 1.00 20.00 O ATOM 0 H ASP A 9 26.176 -2.637 1.577 1.00 20.00 H new ATOM 0 HA ASP A 9 26.580 -5.488 1.751 1.00 20.00 H new ATOM 0 HB2 ASP A 9 28.203 -3.226 0.493 1.00 20.00 H new ATOM 0 HB3 ASP A 9 28.495 -4.935 0.240 1.00 20.00 H new ATOM 150 N GLY A 10 27.803 -4.168 4.140 1.00 20.00 N ATOM 151 CA GLY A 10 28.658 -4.229 5.329 1.00 20.00 C ATOM 152 C GLY A 10 29.604 -3.032 5.467 1.00 20.00 C ATOM 153 O GLY A 10 30.658 -3.150 6.096 1.00 20.00 O ATOM 0 H GLY A 10 26.907 -3.718 4.326 1.00 20.00 H new ATOM 0 HA2 GLY A 10 28.028 -4.288 6.217 1.00 20.00 H new ATOM 0 HA3 GLY A 10 29.248 -5.145 5.296 1.00 20.00 H new ATOM 157 N GLY A 11 29.262 -1.893 4.855 1.00 20.00 N ATOM 158 CA GLY A 11 30.112 -0.710 4.758 1.00 20.00 C ATOM 159 C GLY A 11 31.468 -1.058 4.131 1.00 20.00 C ATOM 160 O GLY A 11 31.506 -1.509 2.987 1.00 20.00 O ATOM 0 H GLY A 11 28.357 -1.769 4.401 1.00 20.00 H new ATOM 0 HA2 GLY A 11 29.614 0.052 4.158 1.00 20.00 H new ATOM 0 HA3 GLY A 11 30.264 -0.285 5.750 1.00 20.00 H new ATOM 164 N PRO A 12 32.594 -0.903 4.853 1.00 20.00 N ATOM 165 CA PRO A 12 33.910 -1.235 4.318 1.00 20.00 C ATOM 166 C PRO A 12 34.183 -2.749 4.252 1.00 20.00 C ATOM 167 O PRO A 12 35.166 -3.146 3.628 1.00 20.00 O ATOM 168 CB PRO A 12 34.897 -0.502 5.230 1.00 20.00 C ATOM 169 CG PRO A 12 34.184 -0.458 6.581 1.00 20.00 C ATOM 170 CD PRO A 12 32.701 -0.399 6.216 1.00 20.00 C ATOM 0 HA PRO A 12 34.000 -0.922 3.278 1.00 20.00 H new ATOM 0 HB2 PRO A 12 35.848 -1.031 5.297 1.00 20.00 H new ATOM 0 HB3 PRO A 12 35.115 0.500 4.860 1.00 20.00 H new ATOM 0 HG2 PRO A 12 34.412 -1.339 7.181 1.00 20.00 H new ATOM 0 HG3 PRO A 12 34.486 0.412 7.164 1.00 20.00 H new ATOM 0 HD2 PRO A 12 32.108 -1.004 6.902 1.00 20.00 H new ATOM 0 HD3 PRO A 12 32.324 0.622 6.284 1.00 20.00 H new ATOM 178 N SER A 13 33.332 -3.603 4.849 1.00 20.00 N ATOM 179 CA SER A 13 33.541 -5.058 4.927 1.00 20.00 C ATOM 180 C SER A 13 33.719 -5.723 3.556 1.00 20.00 C ATOM 181 O SER A 13 34.543 -6.622 3.409 1.00 20.00 O ATOM 182 CB SER A 13 32.365 -5.702 5.670 1.00 20.00 C ATOM 183 OG SER A 13 32.609 -7.068 5.932 1.00 20.00 O ATOM 0 H SER A 13 32.468 -3.296 5.297 1.00 20.00 H new ATOM 0 HA SER A 13 34.473 -5.216 5.470 1.00 20.00 H new ATOM 0 HB2 SER A 13 32.193 -5.175 6.608 1.00 20.00 H new ATOM 0 HB3 SER A 13 31.457 -5.600 5.076 1.00 20.00 H new ATOM 0 HG SER A 13 31.843 -7.452 6.408 1.00 20.00 H new ATOM 189 N SER A 14 32.992 -5.247 2.539 1.00 20.00 N ATOM 190 CA SER A 14 33.072 -5.708 1.149 1.00 20.00 C ATOM 191 C SER A 14 34.354 -5.269 0.417 1.00 20.00 C ATOM 192 O SER A 14 34.575 -5.703 -0.711 1.00 20.00 O ATOM 193 CB SER A 14 31.830 -5.243 0.357 1.00 20.00 C ATOM 194 OG SER A 14 31.041 -4.291 1.054 1.00 20.00 O ATOM 0 H SER A 14 32.306 -4.503 2.666 1.00 20.00 H new ATOM 0 HA SER A 14 33.104 -6.796 1.198 1.00 20.00 H new ATOM 0 HB2 SER A 14 32.153 -4.812 -0.591 1.00 20.00 H new ATOM 0 HB3 SER A 14 31.214 -6.110 0.119 1.00 20.00 H new ATOM 0 HG SER A 14 30.257 -4.735 1.439 1.00 20.00 H new ATOM 200 N GLY A 15 35.191 -4.400 1.006 1.00 20.00 N ATOM 201 CA GLY A 15 36.450 -3.926 0.413 1.00 20.00 C ATOM 202 C GLY A 15 36.294 -2.933 -0.750 1.00 20.00 C ATOM 203 O GLY A 15 37.291 -2.526 -1.344 1.00 20.00 O ATOM 0 H GLY A 15 35.007 -4.000 1.926 1.00 20.00 H new ATOM 0 HA2 GLY A 15 37.046 -3.455 1.194 1.00 20.00 H new ATOM 0 HA3 GLY A 15 37.014 -4.789 0.059 1.00 20.00 H new ATOM 207 N ARG A 16 35.059 -2.537 -1.087 1.00 20.00 N ATOM 208 CA ARG A 16 34.743 -1.583 -2.155 1.00 20.00 C ATOM 209 C ARG A 16 35.096 -0.143 -1.730 1.00 20.00 C ATOM 210 O ARG A 16 34.694 0.256 -0.631 1.00 20.00 O ATOM 211 CB ARG A 16 33.255 -1.735 -2.510 1.00 20.00 C ATOM 212 CG ARG A 16 32.731 -0.652 -3.466 1.00 20.00 C ATOM 213 CD ARG A 16 31.373 -1.062 -4.043 1.00 20.00 C ATOM 214 NE ARG A 16 30.519 0.106 -4.311 1.00 20.00 N ATOM 215 CZ ARG A 16 29.280 0.069 -4.785 1.00 20.00 C ATOM 216 NH1 ARG A 16 28.740 -1.035 -5.244 1.00 20.00 N ATOM 217 NH2 ARG A 16 28.549 1.155 -4.798 1.00 20.00 N ATOM 0 H ARG A 16 34.228 -2.883 -0.608 1.00 20.00 H new ATOM 0 HA ARG A 16 35.343 -1.794 -3.040 1.00 20.00 H new ATOM 0 HB2 ARG A 16 33.098 -2.714 -2.963 1.00 20.00 H new ATOM 0 HB3 ARG A 16 32.668 -1.711 -1.592 1.00 20.00 H new ATOM 0 HG2 ARG A 16 32.637 0.296 -2.936 1.00 20.00 H new ATOM 0 HG3 ARG A 16 33.445 -0.495 -4.275 1.00 20.00 H new ATOM 0 HD2 ARG A 16 31.524 -1.621 -4.966 1.00 20.00 H new ATOM 0 HD3 ARG A 16 30.868 -1.729 -3.345 1.00 20.00 H new ATOM 0 HE ARG A 16 30.914 1.026 -4.115 1.00 20.00 H new ATOM 0 HH11 ARG A 16 29.276 -1.903 -5.244 1.00 20.00 H new ATOM 0 HH12 ARG A 16 27.784 -1.025 -5.601 1.00 20.00 H new ATOM 0 HH21 ARG A 16 28.932 2.032 -4.443 1.00 20.00 H new ATOM 0 HH22 ARG A 16 27.597 1.125 -5.163 1.00 20.00 H new ATOM 231 N PRO A 17 35.771 0.654 -2.591 1.00 20.00 N ATOM 232 CA PRO A 17 36.067 2.066 -2.349 1.00 20.00 C ATOM 233 C PRO A 17 34.868 2.863 -1.790 1.00 20.00 C ATOM 234 O PRO A 17 33.824 2.899 -2.446 1.00 20.00 O ATOM 235 CB PRO A 17 36.538 2.627 -3.697 1.00 20.00 C ATOM 236 CG PRO A 17 37.203 1.422 -4.353 1.00 20.00 C ATOM 237 CD PRO A 17 36.342 0.254 -3.875 1.00 20.00 C ATOM 0 HA PRO A 17 36.829 2.161 -1.575 1.00 20.00 H new ATOM 0 HB2 PRO A 17 35.705 3.002 -4.292 1.00 20.00 H new ATOM 0 HB3 PRO A 17 37.236 3.454 -3.569 1.00 20.00 H new ATOM 0 HG2 PRO A 17 37.205 1.504 -5.440 1.00 20.00 H new ATOM 0 HG3 PRO A 17 38.241 1.313 -4.039 1.00 20.00 H new ATOM 0 HD2 PRO A 17 35.556 0.032 -4.596 1.00 20.00 H new ATOM 0 HD3 PRO A 17 36.941 -0.650 -3.768 1.00 20.00 H new ATOM 245 N PRO A 18 34.985 3.488 -0.599 1.00 20.00 N ATOM 246 CA PRO A 18 33.931 4.325 -0.026 1.00 20.00 C ATOM 247 C PRO A 18 33.719 5.590 -0.874 1.00 20.00 C ATOM 248 O PRO A 18 34.654 6.385 -1.001 1.00 20.00 O ATOM 249 CB PRO A 18 34.394 4.679 1.392 1.00 20.00 C ATOM 250 CG PRO A 18 35.910 4.509 1.354 1.00 20.00 C ATOM 251 CD PRO A 18 36.127 3.425 0.303 1.00 20.00 C ATOM 0 HA PRO A 18 32.974 3.804 -0.006 1.00 20.00 H new ATOM 0 HB2 PRO A 18 34.116 5.699 1.657 1.00 20.00 H new ATOM 0 HB3 PRO A 18 33.940 4.022 2.133 1.00 20.00 H new ATOM 0 HG2 PRO A 18 36.410 5.438 1.080 1.00 20.00 H new ATOM 0 HG3 PRO A 18 36.304 4.209 2.325 1.00 20.00 H new ATOM 0 HD2 PRO A 18 37.058 3.591 -0.238 1.00 20.00 H new ATOM 0 HD3 PRO A 18 36.200 2.442 0.769 1.00 20.00 H new ATOM 259 N PRO A 19 32.527 5.814 -1.461 1.00 20.00 N ATOM 260 CA PRO A 19 32.241 7.062 -2.158 1.00 20.00 C ATOM 261 C PRO A 19 32.040 8.207 -1.152 1.00 20.00 C ATOM 262 O PRO A 19 31.604 7.992 -0.018 1.00 20.00 O ATOM 263 CB PRO A 19 30.990 6.769 -2.991 1.00 20.00 C ATOM 264 CG PRO A 19 30.258 5.666 -2.224 1.00 20.00 C ATOM 265 CD PRO A 19 31.350 4.954 -1.421 1.00 20.00 C ATOM 0 HA PRO A 19 33.059 7.391 -2.799 1.00 20.00 H new ATOM 0 HB2 PRO A 19 30.368 7.658 -3.096 1.00 20.00 H new ATOM 0 HB3 PRO A 19 31.253 6.443 -3.998 1.00 20.00 H new ATOM 0 HG2 PRO A 19 29.493 6.082 -1.568 1.00 20.00 H new ATOM 0 HG3 PRO A 19 29.756 4.978 -2.904 1.00 20.00 H new ATOM 0 HD2 PRO A 19 31.028 4.786 -0.393 1.00 20.00 H new ATOM 0 HD3 PRO A 19 31.570 3.976 -1.849 1.00 20.00 H new