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= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 104:sc= 1.26 USER MOD Single : A 14 SER OG : rot -84:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 15 N ALA A 2 25.004 6.164 -3.732 1.00 20.00 N ATOM 16 CA ALA A 2 25.481 4.784 -3.590 1.00 20.00 C ATOM 17 C ALA A 2 25.865 4.416 -2.138 1.00 20.00 C ATOM 18 O ALA A 2 26.259 3.278 -1.874 1.00 20.00 O ATOM 19 CB ALA A 2 26.635 4.577 -4.583 1.00 20.00 C ATOM 0 HA ALA A 2 24.667 4.098 -3.826 1.00 20.00 H new ATOM 0 HB1 ALA A 2 27.009 3.557 -4.498 1.00 20.00 H new ATOM 0 HB2 ALA A 2 26.277 4.749 -5.598 1.00 20.00 H new ATOM 0 HB3 ALA A 2 27.439 5.278 -4.358 1.00 20.00 H new ATOM 25 N TYR A 3 25.735 5.346 -1.182 1.00 20.00 N ATOM 26 CA TYR A 3 26.158 5.168 0.208 1.00 20.00 C ATOM 27 C TYR A 3 25.291 4.133 0.939 1.00 20.00 C ATOM 28 O TYR A 3 25.805 3.296 1.683 1.00 20.00 O ATOM 29 CB TYR A 3 26.131 6.528 0.925 1.00 20.00 C ATOM 30 CG TYR A 3 27.203 6.660 1.988 1.00 20.00 C ATOM 31 CD1 TYR A 3 27.094 5.943 3.195 1.00 20.00 C ATOM 32 CD2 TYR A 3 28.329 7.472 1.750 1.00 20.00 C ATOM 33 CE1 TYR A 3 28.119 6.026 4.157 1.00 20.00 C ATOM 34 CE2 TYR A 3 29.361 7.554 2.707 1.00 20.00 C ATOM 35 CZ TYR A 3 29.254 6.821 3.910 1.00 20.00 C ATOM 36 OH TYR A 3 30.257 6.840 4.831 1.00 20.00 O ATOM 0 H TYR A 3 25.323 6.262 -1.361 1.00 20.00 H new ATOM 0 HA TYR A 3 27.177 4.780 0.216 1.00 20.00 H new ATOM 0 HB2 TYR A 3 26.257 7.323 0.189 1.00 20.00 H new ATOM 0 HB3 TYR A 3 25.153 6.671 1.384 1.00 20.00 H new ATOM 0 HD1 TYR A 3 26.225 5.330 3.383 1.00 20.00 H new ATOM 0 HD2 TYR A 3 28.402 8.034 0.831 1.00 20.00 H new ATOM 0 HE1 TYR A 3 28.034 5.479 5.085 1.00 20.00 H new ATOM 0 HE2 TYR A 3 30.227 8.172 2.522 1.00 20.00 H new ATOM 0 HH TYR A 3 30.974 7.432 4.522 1.00 20.00 H new ATOM 46 N ALA A 4 23.976 4.143 0.684 1.00 20.00 N ATOM 47 CA ALA A 4 23.051 3.136 1.203 1.00 20.00 C ATOM 48 C ALA A 4 23.454 1.714 0.775 1.00 20.00 C ATOM 49 O ALA A 4 23.463 0.801 1.601 1.00 20.00 O ATOM 50 CB ALA A 4 21.630 3.480 0.742 1.00 20.00 C ATOM 0 H ALA A 4 23.525 4.855 0.109 1.00 20.00 H new ATOM 0 HA ALA A 4 23.089 3.149 2.292 1.00 20.00 H new ATOM 0 HB1 ALA A 4 20.933 2.734 1.124 1.00 20.00 H new ATOM 0 HB2 ALA A 4 21.353 4.464 1.121 1.00 20.00 H new ATOM 0 HB3 ALA A 4 21.593 3.487 -0.347 1.00 20.00 H new ATOM 56 N GLN A 5 23.815 1.531 -0.503 1.00 20.00 N ATOM 57 CA GLN A 5 24.301 0.254 -1.025 1.00 20.00 C ATOM 58 C GLN A 5 25.644 -0.132 -0.386 1.00 20.00 C ATOM 59 O GLN A 5 25.794 -1.258 0.076 1.00 20.00 O ATOM 60 CB GLN A 5 24.401 0.310 -2.556 1.00 20.00 C ATOM 61 CG GLN A 5 24.422 -1.100 -3.177 1.00 20.00 C ATOM 62 CD GLN A 5 25.597 -1.284 -4.132 1.00 20.00 C ATOM 63 OE1 GLN A 5 26.691 -1.666 -3.758 1.00 20.00 O ATOM 64 NE2 GLN A 5 25.433 -0.982 -5.405 1.00 20.00 N ATOM 0 H GLN A 5 23.776 2.271 -1.204 1.00 20.00 H new ATOM 0 HA GLN A 5 23.584 -0.523 -0.760 1.00 20.00 H new ATOM 0 HB2 GLN A 5 23.556 0.871 -2.956 1.00 20.00 H new ATOM 0 HB3 GLN A 5 25.305 0.847 -2.842 1.00 20.00 H new ATOM 0 HG2 GLN A 5 24.479 -1.845 -2.384 1.00 20.00 H new ATOM 0 HG3 GLN A 5 23.489 -1.275 -3.712 1.00 20.00 H new ATOM 0 HE21 GLN A 5 24.525 -0.660 -5.740 1.00 20.00 H new ATOM 0 HE22 GLN A 5 26.214 -1.070 -6.055 1.00 20.00 H new ATOM 73 N TRP A 6 26.585 0.818 -0.276 1.00 20.00 N ATOM 74 CA TRP A 6 27.865 0.600 0.406 1.00 20.00 C ATOM 75 C TRP A 6 27.677 0.034 1.823 1.00 20.00 C ATOM 76 O TRP A 6 28.305 -0.961 2.176 1.00 20.00 O ATOM 77 CB TRP A 6 28.679 1.900 0.409 1.00 20.00 C ATOM 78 CG TRP A 6 30.083 1.752 0.906 1.00 20.00 C ATOM 79 CD1 TRP A 6 31.127 1.309 0.170 1.00 20.00 C ATOM 80 CD2 TRP A 6 30.613 2.011 2.242 1.00 20.00 C ATOM 81 NE1 TRP A 6 32.261 1.266 0.957 1.00 20.00 N ATOM 82 CE2 TRP A 6 32.007 1.710 2.234 1.00 20.00 C ATOM 83 CE3 TRP A 6 30.064 2.471 3.461 1.00 20.00 C ATOM 84 CZ2 TRP A 6 32.822 1.883 3.360 1.00 20.00 C ATOM 85 CZ3 TRP A 6 30.870 2.633 4.605 1.00 20.00 C ATOM 86 CH2 TRP A 6 32.248 2.352 4.553 1.00 20.00 C ATOM 0 H TRP A 6 26.478 1.758 -0.658 1.00 20.00 H new ATOM 0 HA TRP A 6 28.424 -0.156 -0.146 1.00 20.00 H new ATOM 0 HB2 TRP A 6 28.706 2.299 -0.605 1.00 20.00 H new ATOM 0 HB3 TRP A 6 28.164 2.635 1.027 1.00 20.00 H new ATOM 0 HD1 TRP A 6 31.081 1.032 -0.873 1.00 20.00 H new ATOM 0 HE1 TRP A 6 33.173 0.945 0.632 1.00 20.00 H new ATOM 0 HE3 TRP A 6 29.010 2.702 3.516 1.00 20.00 H new ATOM 0 HZ2 TRP A 6 33.877 1.659 3.311 1.00 20.00 H new ATOM 0 HZ3 TRP A 6 30.427 2.975 5.529 1.00 20.00 H new ATOM 0 HH2 TRP A 6 32.863 2.497 5.429 1.00 20.00 H new ATOM 97 N LEU A 7 26.766 0.613 2.620 1.00 20.00 N ATOM 98 CA LEU A 7 26.421 0.080 3.944 1.00 20.00 C ATOM 99 C LEU A 7 25.805 -1.330 3.882 1.00 20.00 C ATOM 100 O LEU A 7 26.169 -2.171 4.706 1.00 20.00 O ATOM 101 CB LEU A 7 25.487 1.056 4.680 1.00 20.00 C ATOM 102 CG LEU A 7 26.140 2.407 5.037 1.00 20.00 C ATOM 103 CD1 LEU A 7 25.058 3.382 5.507 1.00 20.00 C ATOM 104 CD2 LEU A 7 27.190 2.273 6.147 1.00 20.00 C ATOM 0 H LEU A 7 26.252 1.457 2.366 1.00 20.00 H new ATOM 0 HA LEU A 7 27.352 -0.019 4.503 1.00 20.00 H new ATOM 0 HB2 LEU A 7 24.611 1.241 4.059 1.00 20.00 H new ATOM 0 HB3 LEU A 7 25.134 0.582 5.596 1.00 20.00 H new ATOM 0 HG LEU A 7 26.640 2.773 4.140 1.00 20.00 H new ATOM 0 HD11 LEU A 7 25.515 4.338 5.760 1.00 20.00 H new ATOM 0 HD12 LEU A 7 24.329 3.528 4.710 1.00 20.00 H new ATOM 0 HD13 LEU A 7 24.558 2.975 6.386 1.00 20.00 H new ATOM 0 HD21 LEU A 7 27.620 3.251 6.361 1.00 20.00 H new ATOM 0 HD22 LEU A 7 26.719 1.878 7.047 1.00 20.00 H new ATOM 0 HD23 LEU A 7 27.978 1.594 5.822 1.00 20.00 H new ATOM 116 N LYS A 8 24.914 -1.608 2.913 1.00 20.00 N ATOM 117 CA LYS A 8 24.290 -2.932 2.716 1.00 20.00 C ATOM 118 C LYS A 8 25.319 -4.062 2.579 1.00 20.00 C ATOM 119 O LYS A 8 25.129 -5.122 3.169 1.00 20.00 O ATOM 120 CB LYS A 8 23.328 -2.925 1.505 1.00 20.00 C ATOM 121 CG LYS A 8 21.850 -2.860 1.913 1.00 20.00 C ATOM 122 CD LYS A 8 21.419 -1.463 2.379 1.00 20.00 C ATOM 123 CE LYS A 8 20.057 -1.534 3.080 1.00 20.00 C ATOM 124 NZ LYS A 8 19.081 -0.578 2.508 1.00 20.00 N ATOM 0 H LYS A 8 24.602 -0.912 2.236 1.00 20.00 H new ATOM 0 HA LYS A 8 23.714 -3.133 3.619 1.00 20.00 H new ATOM 0 HB2 LYS A 8 23.561 -2.072 0.868 1.00 20.00 H new ATOM 0 HB3 LYS A 8 23.496 -3.823 0.910 1.00 20.00 H new ATOM 0 HG2 LYS A 8 21.232 -3.162 1.068 1.00 20.00 H new ATOM 0 HG3 LYS A 8 21.668 -3.577 2.714 1.00 20.00 H new ATOM 0 HD2 LYS A 8 22.165 -1.053 3.059 1.00 20.00 H new ATOM 0 HD3 LYS A 8 21.361 -0.789 1.525 1.00 20.00 H new ATOM 0 HE2 LYS A 8 19.661 -2.546 2.999 1.00 20.00 H new ATOM 0 HE3 LYS A 8 20.186 -1.326 4.142 1.00 20.00 H new ATOM 0 HZ1 LYS A 8 18.176 -0.662 3.013 1.00 20.00 H new ATOM 0 HZ2 LYS A 8 19.445 0.391 2.608 1.00 20.00 H new ATOM 0 HZ3 LYS A 8 18.936 -0.791 1.500 1.00 20.00 H new ATOM 138 N ASP A 9 26.428 -3.822 1.876 1.00 20.00 N ATOM 139 CA ASP A 9 27.521 -4.778 1.652 1.00 20.00 C ATOM 140 C ASP A 9 28.544 -4.849 2.814 1.00 20.00 C ATOM 141 O ASP A 9 29.707 -5.203 2.626 1.00 20.00 O ATOM 142 CB ASP A 9 28.176 -4.458 0.297 1.00 20.00 C ATOM 143 CG ASP A 9 27.280 -4.886 -0.871 1.00 20.00 C ATOM 144 OD1 ASP A 9 26.211 -4.264 -1.061 1.00 20.00 O ATOM 145 OD2 ASP A 9 27.666 -5.869 -1.543 1.00 20.00 O ATOM 0 H ASP A 9 26.598 -2.921 1.428 1.00 20.00 H new ATOM 0 HA ASP A 9 27.099 -5.782 1.625 1.00 20.00 H new ATOM 0 HB2 ASP A 9 28.376 -3.389 0.231 1.00 20.00 H new ATOM 0 HB3 ASP A 9 29.137 -4.967 0.226 1.00 20.00 H new ATOM 150 N GLY A 10 28.088 -4.501 4.039 1.00 20.00 N ATOM 151 CA GLY A 10 28.883 -4.522 5.265 1.00 20.00 C ATOM 152 C GLY A 10 29.830 -3.326 5.385 1.00 20.00 C ATOM 153 O GLY A 10 30.890 -3.448 6.006 1.00 20.00 O ATOM 0 H GLY A 10 27.129 -4.191 4.195 1.00 20.00 H new ATOM 0 HA2 GLY A 10 28.214 -4.536 6.125 1.00 20.00 H new ATOM 0 HA3 GLY A 10 29.464 -5.443 5.299 1.00 20.00 H new ATOM 157 N GLY A 11 29.477 -2.195 4.764 1.00 20.00 N ATOM 158 CA GLY A 11 30.300 -0.993 4.672 1.00 20.00 C ATOM 159 C GLY A 11 31.661 -1.292 4.028 1.00 20.00 C ATOM 160 O GLY A 11 31.703 -1.690 2.865 1.00 20.00 O ATOM 0 H GLY A 11 28.577 -2.092 4.296 1.00 20.00 H new ATOM 0 HA2 GLY A 11 29.777 -0.237 4.086 1.00 20.00 H new ATOM 0 HA3 GLY A 11 30.451 -0.577 5.668 1.00 20.00 H new ATOM 164 N PRO A 12 32.787 -1.144 4.753 1.00 20.00 N ATOM 165 CA PRO A 12 34.111 -1.414 4.201 1.00 20.00 C ATOM 166 C PRO A 12 34.444 -2.916 4.110 1.00 20.00 C ATOM 167 O PRO A 12 35.475 -3.266 3.537 1.00 20.00 O ATOM 168 CB PRO A 12 35.071 -0.655 5.122 1.00 20.00 C ATOM 169 CG PRO A 12 34.374 -0.668 6.482 1.00 20.00 C ATOM 170 CD PRO A 12 32.883 -0.719 6.144 1.00 20.00 C ATOM 0 HA PRO A 12 34.183 -1.083 3.165 1.00 20.00 H new ATOM 0 HB2 PRO A 12 36.045 -1.141 5.169 1.00 20.00 H new ATOM 0 HB3 PRO A 12 35.239 0.363 4.770 1.00 20.00 H new ATOM 0 HG2 PRO A 12 34.677 -1.531 7.076 1.00 20.00 H new ATOM 0 HG3 PRO A 12 34.620 0.221 7.063 1.00 20.00 H new ATOM 0 HD2 PRO A 12 32.361 -1.416 6.799 1.00 20.00 H new ATOM 0 HD3 PRO A 12 32.420 0.258 6.284 1.00 20.00 H new ATOM 178 N SER A 13 33.590 -3.811 4.634 1.00 20.00 N ATOM 179 CA SER A 13 33.852 -5.259 4.737 1.00 20.00 C ATOM 180 C SER A 13 34.135 -5.929 3.389 1.00 20.00 C ATOM 181 O SER A 13 34.941 -6.852 3.311 1.00 20.00 O ATOM 182 CB SER A 13 32.667 -5.984 5.386 1.00 20.00 C ATOM 183 OG SER A 13 32.354 -5.426 6.645 1.00 20.00 O ATOM 0 H SER A 13 32.679 -3.544 5.006 1.00 20.00 H new ATOM 0 HA SER A 13 34.747 -5.342 5.353 1.00 20.00 H new ATOM 0 HB2 SER A 13 31.797 -5.923 4.732 1.00 20.00 H new ATOM 0 HB3 SER A 13 32.904 -7.041 5.503 1.00 20.00 H new ATOM 0 HG SER A 13 31.547 -4.875 6.567 1.00 20.00 H new ATOM 189 N SER A 14 33.486 -5.451 2.325 1.00 20.00 N ATOM 190 CA SER A 14 33.652 -5.888 0.937 1.00 20.00 C ATOM 191 C SER A 14 34.938 -5.359 0.272 1.00 20.00 C ATOM 192 O SER A 14 35.215 -5.721 -0.869 1.00 20.00 O ATOM 193 CB SER A 14 32.413 -5.471 0.112 1.00 20.00 C ATOM 194 OG SER A 14 31.609 -4.500 0.772 1.00 20.00 O ATOM 0 H SER A 14 32.793 -4.708 2.414 1.00 20.00 H new ATOM 0 HA SER A 14 33.748 -6.974 0.958 1.00 20.00 H new ATOM 0 HB2 SER A 14 32.740 -5.073 -0.849 1.00 20.00 H new ATOM 0 HB3 SER A 14 31.809 -6.354 -0.098 1.00 20.00 H new ATOM 0 HG SER A 14 30.995 -4.949 1.390 1.00 20.00 H new ATOM 200 N GLY A 15 35.721 -4.494 0.940 1.00 20.00 N ATOM 201 CA GLY A 15 36.938 -3.889 0.390 1.00 20.00 C ATOM 202 C GLY A 15 36.698 -2.746 -0.611 1.00 20.00 C ATOM 203 O GLY A 15 37.624 -2.277 -1.249 1.00 20.00 O ATOM 0 H GLY A 15 35.519 -4.193 1.893 1.00 20.00 H new ATOM 0 HA2 GLY A 15 37.542 -3.510 1.214 1.00 20.00 H new ATOM 0 HA3 GLY A 15 37.522 -4.667 -0.102 1.00 20.00 H new ATOM 207 N ARG A 16 35.429 -2.304 -0.754 1.00 20.00 N ATOM 208 CA ARG A 16 34.993 -1.232 -1.654 1.00 20.00 C ATOM 209 C ARG A 16 35.207 0.146 -0.995 1.00 20.00 C ATOM 210 O ARG A 16 34.754 0.335 0.138 1.00 20.00 O ATOM 211 CB ARG A 16 33.499 -1.471 -1.953 1.00 20.00 C ATOM 212 CG ARG A 16 32.846 -0.473 -2.926 1.00 20.00 C ATOM 213 CD ARG A 16 33.030 -0.855 -4.399 1.00 20.00 C ATOM 214 NE ARG A 16 32.237 0.036 -5.267 1.00 20.00 N ATOM 215 CZ ARG A 16 31.836 -0.205 -6.510 1.00 20.00 C ATOM 216 NH1 ARG A 16 32.204 -1.284 -7.161 1.00 20.00 N ATOM 217 NH2 ARG A 16 31.047 0.643 -7.128 1.00 20.00 N ATOM 0 H ARG A 16 34.656 -2.705 -0.222 1.00 20.00 H new ATOM 0 HA ARG A 16 35.573 -1.240 -2.577 1.00 20.00 H new ATOM 0 HB2 ARG A 16 33.385 -2.475 -2.361 1.00 20.00 H new ATOM 0 HB3 ARG A 16 32.950 -1.445 -1.012 1.00 20.00 H new ATOM 0 HG2 ARG A 16 31.781 -0.405 -2.706 1.00 20.00 H new ATOM 0 HG3 ARG A 16 33.270 0.517 -2.759 1.00 20.00 H new ATOM 0 HD2 ARG A 16 34.084 -0.791 -4.668 1.00 20.00 H new ATOM 0 HD3 ARG A 16 32.724 -1.890 -4.553 1.00 20.00 H new ATOM 0 HE ARG A 16 31.967 0.936 -4.869 1.00 20.00 H new ATOM 0 HH11 ARG A 16 32.815 -1.966 -6.713 1.00 20.00 H new ATOM 0 HH12 ARG A 16 31.879 -1.440 -8.115 1.00 20.00 H new ATOM 0 HH21 ARG A 16 30.739 1.492 -6.654 1.00 20.00 H new ATOM 0 HH22 ARG A 16 30.742 0.453 -8.083 1.00 20.00 H new ATOM 231 N PRO A 17 35.809 1.140 -1.679 1.00 20.00 N ATOM 232 CA PRO A 17 35.918 2.496 -1.141 1.00 20.00 C ATOM 233 C PRO A 17 34.531 3.175 -1.057 1.00 20.00 C ATOM 234 O PRO A 17 33.720 3.003 -1.973 1.00 20.00 O ATOM 235 CB PRO A 17 36.871 3.235 -2.086 1.00 20.00 C ATOM 236 CG PRO A 17 36.734 2.497 -3.418 1.00 20.00 C ATOM 237 CD PRO A 17 36.374 1.066 -3.019 1.00 20.00 C ATOM 0 HA PRO A 17 36.301 2.502 -0.121 1.00 20.00 H new ATOM 0 HB2 PRO A 17 36.598 4.286 -2.184 1.00 20.00 H new ATOM 0 HB3 PRO A 17 37.897 3.205 -1.719 1.00 20.00 H new ATOM 0 HG2 PRO A 17 35.960 2.943 -4.042 1.00 20.00 H new ATOM 0 HG3 PRO A 17 37.662 2.530 -3.989 1.00 20.00 H new ATOM 0 HD2 PRO A 17 35.657 0.637 -3.719 1.00 20.00 H new ATOM 0 HD3 PRO A 17 37.256 0.426 -3.033 1.00 20.00 H new ATOM 245 N PRO A 18 34.234 3.940 0.014 1.00 20.00 N ATOM 246 CA PRO A 18 32.959 4.642 0.158 1.00 20.00 C ATOM 247 C PRO A 18 32.805 5.774 -0.876 1.00 20.00 C ATOM 248 O PRO A 18 33.782 6.462 -1.179 1.00 20.00 O ATOM 249 CB PRO A 18 32.934 5.190 1.590 1.00 20.00 C ATOM 250 CG PRO A 18 34.408 5.267 1.984 1.00 20.00 C ATOM 251 CD PRO A 18 35.055 4.128 1.200 1.00 20.00 C ATOM 0 HA PRO A 18 32.124 3.965 -0.024 1.00 20.00 H new ATOM 0 HB2 PRO A 18 32.458 6.169 1.634 1.00 20.00 H new ATOM 0 HB3 PRO A 18 32.376 4.534 2.258 1.00 20.00 H new ATOM 0 HG2 PRO A 18 34.843 6.231 1.721 1.00 20.00 H new ATOM 0 HG3 PRO A 18 34.542 5.140 3.058 1.00 20.00 H new ATOM 0 HD2 PRO A 18 36.081 4.375 0.929 1.00 20.00 H new ATOM 0 HD3 PRO A 18 35.093 3.216 1.796 1.00 20.00 H new ATOM 259 N PRO A 19 31.586 6.003 -1.404 1.00 20.00 N ATOM 260 CA PRO A 19 31.309 7.085 -2.342 1.00 20.00 C ATOM 261 C PRO A 19 31.198 8.433 -1.607 1.00 20.00 C ATOM 262 O PRO A 19 30.254 8.657 -0.848 1.00 20.00 O ATOM 263 CB PRO A 19 30.012 6.673 -3.043 1.00 20.00 C ATOM 264 CG PRO A 19 29.265 5.873 -1.974 1.00 20.00 C ATOM 265 CD PRO A 19 30.381 5.220 -1.161 1.00 20.00 C ATOM 0 HA PRO A 19 32.108 7.233 -3.068 1.00 20.00 H new ATOM 0 HB2 PRO A 19 29.439 7.541 -3.368 1.00 20.00 H new ATOM 0 HB3 PRO A 19 30.209 6.071 -3.930 1.00 20.00 H new ATOM 0 HG2 PRO A 19 28.643 6.518 -1.353 1.00 20.00 H new ATOM 0 HG3 PRO A 19 28.606 5.128 -2.420 1.00 20.00 H new ATOM 0 HD2 PRO A 19 30.133 5.211 -0.100 1.00 20.00 H new ATOM 0 HD3 PRO A 19 30.525 4.183 -1.464 1.00 20.00 H new