USER MOD reduce.3.24.130724 H: found=0, std=0, add=255, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 250 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 4 SER OG : rot -78:sc= 0.141 USER MOD Set 1.2: A 5 HIS : no HD1:sc= 0.213 K(o=0.35,f=-0.71) USER MOD Single : A 1 HIS : no HD1:sc= -0.0207 X(o=-0.021,f=-0.2) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0.0229 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -5.240 -15.071 -8.501 1.00 0.00 N ATOM 2 CA HIS A 1 -4.692 -13.804 -9.074 1.00 0.00 C ATOM 3 C HIS A 1 -5.829 -12.952 -9.665 1.00 0.00 C ATOM 4 O HIS A 1 -6.978 -13.102 -9.292 1.00 0.00 O ATOM 5 CB HIS A 1 -3.715 -14.252 -10.170 1.00 0.00 C ATOM 6 CG HIS A 1 -2.326 -13.776 -9.833 1.00 0.00 C ATOM 7 ND1 HIS A 1 -2.040 -12.441 -9.582 1.00 0.00 N ATOM 8 CD2 HIS A 1 -1.134 -14.445 -9.704 1.00 0.00 C ATOM 9 CE1 HIS A 1 -0.723 -12.353 -9.317 1.00 0.00 C ATOM 10 NE2 HIS A 1 -0.124 -13.545 -9.378 1.00 0.00 N ATOM 0 H1 HIS A 1 -4.463 -15.638 -8.105 1.00 0.00 H new ATOM 0 H2 HIS A 1 -5.922 -14.845 -7.749 1.00 0.00 H new ATOM 0 H3 HIS A 1 -5.717 -15.613 -9.250 1.00 0.00 H new ATOM 0 HA HIS A 1 -4.199 -13.188 -8.322 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -3.726 -15.338 -10.260 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -4.025 -13.849 -11.134 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -1.000 -15.509 -9.836 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -0.213 -11.430 -9.083 1.00 0.00 H new ATOM 0 HE2 HIS A 1 0.862 -13.751 -9.220 1.00 0.00 H new ATOM 17 N SER A 2 -5.512 -12.057 -10.577 1.00 0.00 N ATOM 18 CA SER A 2 -6.559 -11.182 -11.204 1.00 0.00 C ATOM 19 C SER A 2 -7.339 -10.406 -10.128 1.00 0.00 C ATOM 20 O SER A 2 -8.544 -10.260 -10.211 1.00 0.00 O ATOM 21 CB SER A 2 -7.484 -12.135 -11.971 1.00 0.00 C ATOM 22 OG SER A 2 -6.741 -12.798 -12.988 1.00 0.00 O ATOM 0 H SER A 2 -4.564 -11.895 -10.916 1.00 0.00 H new ATOM 0 HA SER A 2 -6.118 -10.434 -11.863 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.919 -12.865 -11.288 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.311 -11.579 -12.413 1.00 0.00 H new ATOM 0 HG SER A 2 -7.330 -13.409 -13.478 1.00 0.00 H new ATOM 28 N VAL A 3 -6.649 -9.904 -9.125 1.00 0.00 N ATOM 29 CA VAL A 3 -7.325 -9.125 -8.032 1.00 0.00 C ATOM 30 C VAL A 3 -8.505 -9.924 -7.444 1.00 0.00 C ATOM 31 O VAL A 3 -9.586 -9.400 -7.242 1.00 0.00 O ATOM 32 CB VAL A 3 -7.813 -7.824 -8.695 1.00 0.00 C ATOM 33 CG1 VAL A 3 -8.239 -6.823 -7.619 1.00 0.00 C ATOM 34 CG2 VAL A 3 -6.681 -7.208 -9.527 1.00 0.00 C ATOM 0 H VAL A 3 -5.639 -10.002 -9.017 1.00 0.00 H new ATOM 0 HA VAL A 3 -6.649 -8.920 -7.202 1.00 0.00 H new ATOM 0 HB VAL A 3 -8.661 -8.054 -9.341 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.584 -5.904 -8.093 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -9.047 -7.250 -7.025 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.390 -6.601 -6.972 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.032 -6.288 -9.994 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.833 -6.986 -8.879 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.373 -7.912 -10.300 1.00 0.00 H new ATOM 44 N SER A 4 -8.300 -11.188 -7.166 1.00 0.00 N ATOM 45 CA SER A 4 -9.403 -12.025 -6.591 1.00 0.00 C ATOM 46 C SER A 4 -9.501 -11.833 -5.071 1.00 0.00 C ATOM 47 O SER A 4 -10.525 -12.100 -4.469 1.00 0.00 O ATOM 48 CB SER A 4 -9.026 -13.470 -6.936 1.00 0.00 C ATOM 49 OG SER A 4 -9.744 -14.369 -6.098 1.00 0.00 O ATOM 0 H SER A 4 -7.417 -11.678 -7.312 1.00 0.00 H new ATOM 0 HA SER A 4 -10.377 -11.750 -6.996 1.00 0.00 H new ATOM 0 HB2 SER A 4 -9.252 -13.675 -7.982 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.954 -13.616 -6.807 1.00 0.00 H new ATOM 0 HG SER A 4 -9.324 -14.397 -5.213 1.00 0.00 H new ATOM 55 N HIS A 5 -8.447 -11.375 -4.451 1.00 0.00 N ATOM 56 CA HIS A 5 -8.471 -11.168 -2.971 1.00 0.00 C ATOM 57 C HIS A 5 -8.057 -9.730 -2.632 1.00 0.00 C ATOM 58 O HIS A 5 -7.119 -9.496 -1.890 1.00 0.00 O ATOM 59 CB HIS A 5 -7.459 -12.173 -2.419 1.00 0.00 C ATOM 60 CG HIS A 5 -8.166 -13.447 -2.042 1.00 0.00 C ATOM 61 ND1 HIS A 5 -8.796 -14.253 -2.978 1.00 0.00 N ATOM 62 CD2 HIS A 5 -8.350 -14.068 -0.830 1.00 0.00 C ATOM 63 CE1 HIS A 5 -9.323 -15.302 -2.320 1.00 0.00 C ATOM 64 NE2 HIS A 5 -9.080 -15.238 -1.009 1.00 0.00 N ATOM 0 H HIS A 5 -7.566 -11.134 -4.906 1.00 0.00 H new ATOM 0 HA HIS A 5 -9.463 -11.316 -2.544 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.691 -12.378 -3.165 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -6.954 -11.755 -1.549 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -7.983 -13.703 0.118 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -9.876 -16.099 -2.795 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -9.368 -15.904 -0.292 1.00 0.00 H new ATOM 72 N ALA A 6 -8.757 -8.765 -3.170 1.00 0.00 N ATOM 73 CA ALA A 6 -8.417 -7.337 -2.886 1.00 0.00 C ATOM 74 C ALA A 6 -9.340 -6.757 -1.801 1.00 0.00 C ATOM 75 O ALA A 6 -9.500 -5.555 -1.698 1.00 0.00 O ATOM 76 CB ALA A 6 -8.629 -6.608 -4.215 1.00 0.00 C ATOM 0 H ALA A 6 -9.551 -8.904 -3.795 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.398 -7.230 -2.514 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -8.399 -5.550 -4.090 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.972 -7.035 -4.973 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.667 -6.720 -4.530 1.00 0.00 H new ATOM 82 N ARG A 7 -9.940 -7.597 -0.985 1.00 0.00 N ATOM 83 CA ARG A 7 -10.846 -7.088 0.098 1.00 0.00 C ATOM 84 C ARG A 7 -10.082 -6.151 1.052 1.00 0.00 C ATOM 85 O ARG A 7 -10.526 -5.047 1.302 1.00 0.00 O ATOM 86 CB ARG A 7 -11.341 -8.334 0.842 1.00 0.00 C ATOM 87 CG ARG A 7 -12.808 -8.593 0.486 1.00 0.00 C ATOM 88 CD ARG A 7 -13.476 -9.389 1.613 1.00 0.00 C ATOM 89 NE ARG A 7 -14.275 -8.388 2.377 1.00 0.00 N ATOM 90 CZ ARG A 7 -13.723 -7.709 3.348 1.00 0.00 C ATOM 91 NH1 ARG A 7 -13.341 -8.322 4.439 1.00 0.00 N ATOM 92 NH2 ARG A 7 -13.554 -6.418 3.227 1.00 0.00 N ATOM 0 H ARG A 7 -9.841 -8.611 -1.023 1.00 0.00 H new ATOM 0 HA ARG A 7 -11.674 -6.509 -0.310 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -10.733 -9.197 0.572 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -11.236 -8.194 1.918 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -13.329 -7.647 0.336 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -12.874 -9.145 -0.452 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -14.112 -10.179 1.214 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -12.733 -9.869 2.250 1.00 0.00 H new ATOM 0 HE ARG A 7 -15.255 -8.233 2.141 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -13.474 -9.329 4.531 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -12.910 -7.793 5.197 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -13.853 -5.942 2.376 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -13.123 -5.887 3.984 1.00 0.00 H new ATOM 106 N PRO A 8 -8.950 -6.613 1.553 1.00 0.00 N ATOM 107 CA PRO A 8 -8.135 -5.778 2.475 1.00 0.00 C ATOM 108 C PRO A 8 -7.398 -4.667 1.703 1.00 0.00 C ATOM 109 O PRO A 8 -6.891 -3.731 2.292 1.00 0.00 O ATOM 110 CB PRO A 8 -7.142 -6.769 3.075 1.00 0.00 C ATOM 111 CG PRO A 8 -7.028 -7.869 2.068 1.00 0.00 C ATOM 112 CD PRO A 8 -8.334 -7.929 1.318 1.00 0.00 C ATOM 0 HA PRO A 8 -8.737 -5.271 3.229 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.176 -6.298 3.255 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.495 -7.148 4.034 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.201 -7.679 1.384 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.823 -8.820 2.560 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.174 -8.109 0.255 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -8.967 -8.736 1.686 1.00 0.00 H new ATOM 120 N ARG A 9 -7.333 -4.766 0.395 1.00 0.00 N ATOM 121 CA ARG A 9 -6.630 -3.720 -0.408 1.00 0.00 C ATOM 122 C ARG A 9 -7.626 -2.608 -0.799 1.00 0.00 C ATOM 123 O ARG A 9 -7.976 -1.788 0.025 1.00 0.00 O ATOM 124 CB ARG A 9 -6.088 -4.461 -1.644 1.00 0.00 C ATOM 125 CG ARG A 9 -5.209 -5.640 -1.209 1.00 0.00 C ATOM 126 CD ARG A 9 -3.747 -5.193 -1.123 1.00 0.00 C ATOM 127 NE ARG A 9 -2.968 -6.449 -0.920 1.00 0.00 N ATOM 128 CZ ARG A 9 -2.913 -7.004 0.264 1.00 0.00 C ATOM 129 NH1 ARG A 9 -2.039 -6.586 1.141 1.00 0.00 N ATOM 130 NH2 ARG A 9 -3.730 -7.979 0.566 1.00 0.00 N ATOM 0 H ARG A 9 -7.738 -5.528 -0.149 1.00 0.00 H new ATOM 0 HA ARG A 9 -5.823 -3.233 0.140 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -6.917 -4.821 -2.254 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.510 -3.776 -2.264 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.541 -6.016 -0.241 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.307 -6.460 -1.920 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.437 -4.680 -2.033 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.595 -4.497 -0.298 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.477 -6.876 -1.706 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.400 -5.827 0.903 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.996 -7.018 2.064 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.409 -8.306 -0.121 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.688 -8.412 1.488 1.00 0.00 H new ATOM 144 N TRP A 10 -8.088 -2.583 -2.039 1.00 0.00 N ATOM 145 CA TRP A 10 -9.069 -1.538 -2.493 1.00 0.00 C ATOM 146 C TRP A 10 -8.514 -0.115 -2.272 1.00 0.00 C ATOM 147 O TRP A 10 -7.986 0.493 -3.185 1.00 0.00 O ATOM 148 CB TRP A 10 -10.342 -1.786 -1.668 1.00 0.00 C ATOM 149 CG TRP A 10 -11.547 -1.579 -2.530 1.00 0.00 C ATOM 150 CD1 TRP A 10 -11.899 -0.405 -3.106 1.00 0.00 C ATOM 151 CD2 TRP A 10 -12.562 -2.548 -2.923 1.00 0.00 C ATOM 152 NE1 TRP A 10 -13.065 -0.593 -3.826 1.00 0.00 N ATOM 153 CE2 TRP A 10 -13.513 -1.897 -3.745 1.00 0.00 C ATOM 154 CE3 TRP A 10 -12.747 -3.915 -2.649 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -14.609 -2.579 -4.275 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -13.850 -4.604 -3.181 1.00 0.00 C ATOM 157 CH2 TRP A 10 -14.779 -3.936 -3.992 1.00 0.00 C ATOM 0 H TRP A 10 -7.821 -3.253 -2.761 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.269 -1.609 -3.562 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.337 -2.801 -1.270 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.372 -1.109 -0.815 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.358 0.526 -3.018 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -13.537 0.142 -4.353 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -12.037 -4.438 -2.026 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -15.321 -2.061 -4.900 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -13.983 -5.654 -2.964 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -15.625 -4.471 -4.397 1.00 0.00 H new ATOM 168 N PHE A 11 -8.621 0.415 -1.077 1.00 0.00 N ATOM 169 CA PHE A 11 -8.091 1.787 -0.804 1.00 0.00 C ATOM 170 C PHE A 11 -6.703 1.681 -0.164 1.00 0.00 C ATOM 171 O PHE A 11 -5.837 2.499 -0.405 1.00 0.00 O ATOM 172 CB PHE A 11 -9.089 2.423 0.172 1.00 0.00 C ATOM 173 CG PHE A 11 -10.454 2.506 -0.472 1.00 0.00 C ATOM 174 CD1 PHE A 11 -10.719 3.491 -1.432 1.00 0.00 C ATOM 175 CD2 PHE A 11 -11.455 1.595 -0.111 1.00 0.00 C ATOM 176 CE1 PHE A 11 -11.983 3.565 -2.030 1.00 0.00 C ATOM 177 CE2 PHE A 11 -12.719 1.670 -0.709 1.00 0.00 C ATOM 178 CZ PHE A 11 -12.983 2.654 -1.668 1.00 0.00 C ATOM 0 H PHE A 11 -9.054 -0.046 -0.277 1.00 0.00 H new ATOM 0 HA PHE A 11 -7.988 2.382 -1.711 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -9.144 1.832 1.087 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -8.750 3.419 0.456 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -9.948 4.194 -1.711 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -11.252 0.835 0.629 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -12.187 4.325 -2.770 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -13.491 0.968 -0.430 1.00 0.00 H new ATOM 0 HZ PHE A 11 -13.958 2.711 -2.129 1.00 0.00 H new ATOM 188 N TRP A 12 -6.485 0.665 0.638 1.00 0.00 N ATOM 189 CA TRP A 12 -5.151 0.486 1.286 1.00 0.00 C ATOM 190 C TRP A 12 -4.121 -0.022 0.266 1.00 0.00 C ATOM 191 O TRP A 12 -2.938 -0.026 0.532 1.00 0.00 O ATOM 192 CB TRP A 12 -5.380 -0.553 2.393 1.00 0.00 C ATOM 193 CG TRP A 12 -4.076 -0.900 3.041 1.00 0.00 C ATOM 194 CD1 TRP A 12 -3.423 -2.075 2.886 1.00 0.00 C ATOM 195 CD2 TRP A 12 -3.257 -0.090 3.933 1.00 0.00 C ATOM 196 NE1 TRP A 12 -2.255 -2.037 3.624 1.00 0.00 N ATOM 197 CE2 TRP A 12 -2.108 -0.835 4.288 1.00 0.00 C ATOM 198 CE3 TRP A 12 -3.398 1.204 4.464 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -1.133 -0.314 5.140 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -2.420 1.732 5.322 1.00 0.00 C ATOM 201 CH2 TRP A 12 -1.289 0.974 5.658 1.00 0.00 C ATOM 0 H TRP A 12 -7.176 -0.048 0.871 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.759 1.422 1.683 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.072 -0.159 3.137 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -5.838 -1.449 1.974 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -3.759 -2.906 2.284 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -1.584 -2.803 3.672 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.265 1.796 4.210 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -0.264 -0.902 5.397 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -2.539 2.727 5.725 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -0.539 1.386 6.317 1.00 0.00 H new ATOM 212 N PHE A 13 -4.560 -0.442 -0.894 1.00 0.00 N ATOM 213 CA PHE A 13 -3.599 -0.942 -1.926 1.00 0.00 C ATOM 214 C PHE A 13 -2.598 0.155 -2.287 1.00 0.00 C ATOM 215 O PHE A 13 -1.399 -0.049 -2.247 1.00 0.00 O ATOM 216 CB PHE A 13 -4.455 -1.315 -3.138 1.00 0.00 C ATOM 217 CG PHE A 13 -3.555 -1.662 -4.300 1.00 0.00 C ATOM 218 CD1 PHE A 13 -2.737 -2.796 -4.238 1.00 0.00 C ATOM 219 CD2 PHE A 13 -3.535 -0.846 -5.437 1.00 0.00 C ATOM 220 CE1 PHE A 13 -1.900 -3.116 -5.313 1.00 0.00 C ATOM 221 CE2 PHE A 13 -2.699 -1.165 -6.512 1.00 0.00 C ATOM 222 CZ PHE A 13 -1.881 -2.300 -6.451 1.00 0.00 C ATOM 0 H PHE A 13 -5.541 -0.461 -1.171 1.00 0.00 H new ATOM 0 HA PHE A 13 -3.022 -1.795 -1.569 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.098 -2.161 -2.896 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.108 -0.484 -3.405 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.752 -3.425 -3.360 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.165 0.030 -5.484 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.269 -3.991 -5.265 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.684 -0.536 -7.390 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.236 -2.546 -7.281 1.00 0.00 H new ATOM 232 N SER A 14 -3.084 1.318 -2.621 1.00 0.00 N ATOM 233 CA SER A 14 -2.163 2.447 -2.966 1.00 0.00 C ATOM 234 C SER A 14 -1.318 2.795 -1.741 1.00 0.00 C ATOM 235 O SER A 14 -0.141 3.086 -1.841 1.00 0.00 O ATOM 236 CB SER A 14 -3.064 3.620 -3.363 1.00 0.00 C ATOM 237 OG SER A 14 -4.075 3.801 -2.378 1.00 0.00 O ATOM 0 H SER A 14 -4.078 1.539 -2.671 1.00 0.00 H new ATOM 0 HA SER A 14 -1.480 2.195 -3.777 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.471 4.530 -3.462 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.519 3.429 -4.335 1.00 0.00 H new ATOM 0 HG SER A 14 -4.649 4.553 -2.633 1.00 0.00 H new ATOM 243 N LEU A 15 -1.919 2.728 -0.583 1.00 0.00 N ATOM 244 CA LEU A 15 -1.175 3.012 0.682 1.00 0.00 C ATOM 245 C LEU A 15 -0.128 1.914 0.905 1.00 0.00 C ATOM 246 O LEU A 15 0.994 2.179 1.288 1.00 0.00 O ATOM 247 CB LEU A 15 -2.239 2.978 1.784 1.00 0.00 C ATOM 248 CG LEU A 15 -2.457 4.387 2.335 1.00 0.00 C ATOM 249 CD1 LEU A 15 -3.870 4.497 2.909 1.00 0.00 C ATOM 250 CD2 LEU A 15 -1.432 4.666 3.437 1.00 0.00 C ATOM 0 H LEU A 15 -2.902 2.487 -0.457 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.651 3.967 0.663 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.175 2.584 1.387 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.925 2.309 2.585 1.00 0.00 H new ATOM 0 HG LEU A 15 -2.335 5.115 1.533 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.026 5.502 3.302 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.599 4.298 2.123 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.994 3.770 3.712 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.586 5.671 3.831 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.554 3.939 4.240 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.425 4.588 3.026 1.00 0.00 H new ATOM 262 N LEU A 16 -0.499 0.682 0.644 1.00 0.00 N ATOM 263 CA LEU A 16 0.453 -0.456 0.808 1.00 0.00 C ATOM 264 C LEU A 16 1.594 -0.316 -0.200 1.00 0.00 C ATOM 265 O LEU A 16 2.744 -0.565 0.110 1.00 0.00 O ATOM 266 CB LEU A 16 -0.387 -1.714 0.528 1.00 0.00 C ATOM 267 CG LEU A 16 0.356 -2.984 0.974 1.00 0.00 C ATOM 268 CD1 LEU A 16 1.367 -3.391 -0.099 1.00 0.00 C ATOM 269 CD2 LEU A 16 1.085 -2.735 2.299 1.00 0.00 C ATOM 0 H LEU A 16 -1.430 0.417 0.322 1.00 0.00 H new ATOM 0 HA LEU A 16 0.908 -0.494 1.798 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.340 -1.643 1.052 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.612 -1.775 -0.537 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.369 -3.786 1.115 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.893 -4.291 0.219 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.845 -3.587 -1.035 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.085 -2.585 -0.247 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.607 -3.642 2.603 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.806 -1.927 2.172 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.362 -2.458 3.066 1.00 0.00 H new ATOM 281 N LEU A 17 1.278 0.108 -1.393 1.00 0.00 N ATOM 282 CA LEU A 17 2.335 0.304 -2.432 1.00 0.00 C ATOM 283 C LEU A 17 3.330 1.357 -1.941 1.00 0.00 C ATOM 284 O LEU A 17 4.527 1.239 -2.127 1.00 0.00 O ATOM 285 CB LEU A 17 1.593 0.794 -3.679 1.00 0.00 C ATOM 286 CG LEU A 17 2.422 0.484 -4.927 1.00 0.00 C ATOM 287 CD1 LEU A 17 2.119 -0.940 -5.401 1.00 0.00 C ATOM 288 CD2 LEU A 17 2.062 1.477 -6.035 1.00 0.00 C ATOM 0 H LEU A 17 0.330 0.329 -1.696 1.00 0.00 H new ATOM 0 HA LEU A 17 2.897 -0.606 -2.641 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.619 0.310 -3.748 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.412 1.866 -3.608 1.00 0.00 H new ATOM 0 HG LEU A 17 3.483 0.570 -4.690 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.710 -1.161 -6.290 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.373 -1.648 -4.612 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.059 -1.026 -5.639 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.651 1.258 -6.925 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.002 1.390 -6.271 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.276 2.491 -5.698 1.00 0.00 H new ATOM 300 N LEU A 18 2.828 2.371 -1.290 1.00 0.00 N ATOM 301 CA LEU A 18 3.714 3.441 -0.744 1.00 0.00 C ATOM 302 C LEU A 18 4.567 2.867 0.391 1.00 0.00 C ATOM 303 O LEU A 18 5.732 3.191 0.534 1.00 0.00 O ATOM 304 CB LEU A 18 2.764 4.523 -0.219 1.00 0.00 C ATOM 305 CG LEU A 18 3.504 5.859 -0.129 1.00 0.00 C ATOM 306 CD1 LEU A 18 3.615 6.480 -1.523 1.00 0.00 C ATOM 307 CD2 LEU A 18 2.732 6.807 0.791 1.00 0.00 C ATOM 0 H LEU A 18 1.833 2.506 -1.111 1.00 0.00 H new ATOM 0 HA LEU A 18 4.398 3.843 -1.492 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.903 4.617 -0.881 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.382 4.241 0.762 1.00 0.00 H new ATOM 0 HG LEU A 18 4.503 5.693 0.273 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.142 7.432 -1.456 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.165 5.805 -2.179 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.617 6.646 -1.928 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.258 7.759 0.856 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.733 6.971 0.388 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.655 6.367 1.785 1.00 0.00 H new ATOM 319 N ALA A 19 3.990 2.001 1.182 1.00 0.00 N ATOM 320 CA ALA A 19 4.749 1.371 2.306 1.00 0.00 C ATOM 321 C ALA A 19 5.885 0.505 1.745 1.00 0.00 C ATOM 322 O ALA A 19 6.977 0.476 2.282 1.00 0.00 O ATOM 323 CB ALA A 19 3.726 0.507 3.048 1.00 0.00 C ATOM 0 H ALA A 19 3.019 1.700 1.098 1.00 0.00 H new ATOM 0 HA ALA A 19 5.204 2.109 2.966 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.210 0.011 3.889 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.916 1.137 3.416 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.322 -0.243 2.368 1.00 0.00 H new ATOM 329 N ALA A 20 5.634 -0.189 0.658 1.00 0.00 N ATOM 330 CA ALA A 20 6.695 -1.046 0.044 1.00 0.00 C ATOM 331 C ALA A 20 7.856 -0.171 -0.455 1.00 0.00 C ATOM 332 O ALA A 20 9.011 -0.531 -0.329 1.00 0.00 O ATOM 333 CB ALA A 20 6.013 -1.754 -1.131 1.00 0.00 C ATOM 0 H ALA A 20 4.738 -0.197 0.171 1.00 0.00 H new ATOM 0 HA ALA A 20 7.113 -1.757 0.756 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.732 -2.403 -1.632 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.180 -2.352 -0.761 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.641 -1.011 -1.837 1.00 0.00 H new ATOM 339 N GLY A 21 7.552 0.979 -1.010 1.00 0.00 N ATOM 340 CA GLY A 21 8.627 1.888 -1.511 1.00 0.00 C ATOM 341 C GLY A 21 9.449 2.412 -0.327 1.00 0.00 C ATOM 342 O GLY A 21 10.660 2.502 -0.398 1.00 0.00 O ATOM 0 H GLY A 21 6.601 1.326 -1.137 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.273 1.354 -2.208 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.187 2.721 -2.059 1.00 0.00 H new ATOM 346 N VAL A 22 8.800 2.748 0.763 1.00 0.00 N ATOM 347 CA VAL A 22 9.542 3.259 1.962 1.00 0.00 C ATOM 348 C VAL A 22 10.511 2.181 2.474 1.00 0.00 C ATOM 349 O VAL A 22 11.642 2.469 2.820 1.00 0.00 O ATOM 350 CB VAL A 22 8.460 3.565 3.010 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.116 4.015 4.319 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.546 4.683 2.497 1.00 0.00 C ATOM 0 H VAL A 22 7.788 2.691 0.875 1.00 0.00 H new ATOM 0 HA VAL A 22 10.138 4.143 1.736 1.00 0.00 H new ATOM 0 HB VAL A 22 7.874 2.663 3.187 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.344 4.230 5.058 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.764 3.222 4.692 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.707 4.913 4.140 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.780 4.898 3.242 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.137 5.581 2.315 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.070 4.367 1.569 1.00 0.00 H new ATOM 362 N GLY A 23 10.076 0.942 2.513 1.00 0.00 N ATOM 363 CA GLY A 23 10.965 -0.160 2.989 1.00 0.00 C ATOM 364 C GLY A 23 12.143 -0.323 2.023 1.00 0.00 C ATOM 365 O GLY A 23 13.282 -0.433 2.437 1.00 0.00 O ATOM 0 H GLY A 23 9.140 0.649 2.234 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.331 0.062 3.991 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.403 -1.092 3.054 1.00 0.00 H new ATOM 369 N ILE A 24 11.879 -0.327 0.738 1.00 0.00 N ATOM 370 CA ILE A 24 12.989 -0.471 -0.257 1.00 0.00 C ATOM 371 C ILE A 24 13.907 0.759 -0.191 1.00 0.00 C ATOM 372 O ILE A 24 15.105 0.642 -0.345 1.00 0.00 O ATOM 373 CB ILE A 24 12.302 -0.578 -1.627 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.675 -1.970 -1.774 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.329 -0.366 -2.745 1.00 0.00 C ATOM 376 CD1 ILE A 24 10.714 -1.981 -2.966 1.00 0.00 C ATOM 0 H ILE A 24 10.946 -0.237 0.336 1.00 0.00 H new ATOM 0 HA ILE A 24 13.612 -1.344 -0.062 1.00 0.00 H new ATOM 0 HB ILE A 24 11.528 0.186 -1.700 1.00 0.00 H new ATOM 0 HG12 ILE A 24 12.455 -2.717 -1.917 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.141 -2.237 -0.862 1.00 0.00 H new ATOM 0 HG21 ILE A 24 12.834 -0.443 -3.713 1.00 0.00 H new ATOM 0 HG22 ILE A 24 13.777 0.622 -2.645 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.107 -1.126 -2.673 1.00 0.00 H new ATOM 0 HD11 ILE A 24 10.271 -2.972 -3.067 1.00 0.00 H new ATOM 0 HD12 ILE A 24 9.926 -1.246 -2.805 1.00 0.00 H new ATOM 0 HD13 ILE A 24 11.260 -1.734 -3.876 1.00 0.00 H new ATOM 388 N TYR A 25 13.361 1.929 0.058 1.00 0.00 N ATOM 389 CA TYR A 25 14.231 3.144 0.157 1.00 0.00 C ATOM 390 C TYR A 25 15.186 2.994 1.347 1.00 0.00 C ATOM 391 O TYR A 25 16.265 3.551 1.361 1.00 0.00 O ATOM 392 CB TYR A 25 13.289 4.328 0.365 1.00 0.00 C ATOM 393 CG TYR A 25 14.037 5.605 0.066 1.00 0.00 C ATOM 394 CD1 TYR A 25 14.064 6.112 -1.238 1.00 0.00 C ATOM 395 CD2 TYR A 25 14.708 6.280 1.094 1.00 0.00 C ATOM 396 CE1 TYR A 25 14.759 7.295 -1.516 1.00 0.00 C ATOM 397 CE2 TYR A 25 15.402 7.463 0.817 1.00 0.00 C ATOM 398 CZ TYR A 25 15.428 7.971 -0.487 1.00 0.00 C ATOM 399 OH TYR A 25 16.113 9.137 -0.760 1.00 0.00 O ATOM 0 H TYR A 25 12.364 2.092 0.195 1.00 0.00 H new ATOM 0 HA TYR A 25 14.838 3.285 -0.737 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.420 4.238 -0.287 1.00 0.00 H new ATOM 0 HB3 TYR A 25 12.918 4.339 1.390 1.00 0.00 H new ATOM 0 HD1 TYR A 25 13.548 5.590 -2.031 1.00 0.00 H new ATOM 0 HD2 TYR A 25 14.690 5.887 2.100 1.00 0.00 H new ATOM 0 HE1 TYR A 25 14.780 7.686 -2.522 1.00 0.00 H new ATOM 0 HE2 TYR A 25 15.918 7.984 1.610 1.00 0.00 H new ATOM 0 HH TYR A 25 16.519 9.478 0.064 1.00 0.00 H new ATOM 409 N LEU A 26 14.804 2.218 2.334 1.00 0.00 N ATOM 410 CA LEU A 26 15.701 1.995 3.505 1.00 0.00 C ATOM 411 C LEU A 26 16.769 0.961 3.118 1.00 0.00 C ATOM 412 O LEU A 26 17.863 0.956 3.645 1.00 0.00 O ATOM 413 CB LEU A 26 14.796 1.447 4.617 1.00 0.00 C ATOM 414 CG LEU A 26 14.553 2.525 5.684 1.00 0.00 C ATOM 415 CD1 LEU A 26 15.890 2.990 6.268 1.00 0.00 C ATOM 416 CD2 LEU A 26 13.825 3.719 5.057 1.00 0.00 C ATOM 0 H LEU A 26 13.909 1.731 2.376 1.00 0.00 H new ATOM 0 HA LEU A 26 16.212 2.903 3.827 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.845 1.122 4.195 1.00 0.00 H new ATOM 0 HB3 LEU A 26 15.258 0.571 5.073 1.00 0.00 H new ATOM 0 HG LEU A 26 13.939 2.105 6.481 1.00 0.00 H new ATOM 0 HD11 LEU A 26 15.711 3.754 7.024 1.00 0.00 H new ATOM 0 HD12 LEU A 26 16.403 2.143 6.723 1.00 0.00 H new ATOM 0 HD13 LEU A 26 16.510 3.404 5.473 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.655 4.481 5.817 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.434 4.136 4.255 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.868 3.390 4.652 1.00 0.00 H new ATOM 428 N LEU A 27 16.450 0.090 2.182 1.00 0.00 N ATOM 429 CA LEU A 27 17.431 -0.944 1.736 1.00 0.00 C ATOM 430 C LEU A 27 17.526 -0.983 0.196 1.00 0.00 C ATOM 431 O LEU A 27 17.341 -2.028 -0.402 1.00 0.00 O ATOM 432 CB LEU A 27 16.862 -2.263 2.266 1.00 0.00 C ATOM 433 CG LEU A 27 17.983 -3.302 2.367 1.00 0.00 C ATOM 434 CD1 LEU A 27 18.827 -3.035 3.617 1.00 0.00 C ATOM 435 CD2 LEU A 27 17.372 -4.703 2.457 1.00 0.00 C ATOM 0 H LEU A 27 15.547 0.056 1.710 1.00 0.00 H new ATOM 0 HA LEU A 27 18.437 -0.742 2.103 1.00 0.00 H new ATOM 0 HB2 LEU A 27 16.407 -2.108 3.244 1.00 0.00 H new ATOM 0 HB3 LEU A 27 16.076 -2.624 1.603 1.00 0.00 H new ATOM 0 HG LEU A 27 18.617 -3.234 1.483 1.00 0.00 H new ATOM 0 HD11 LEU A 27 19.623 -3.777 3.684 1.00 0.00 H new ATOM 0 HD12 LEU A 27 19.264 -2.038 3.555 1.00 0.00 H new ATOM 0 HD13 LEU A 27 18.195 -3.099 4.503 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.169 -5.443 2.529 1.00 0.00 H new ATOM 0 HD22 LEU A 27 16.737 -4.767 3.340 1.00 0.00 H new ATOM 0 HD23 LEU A 27 16.775 -4.898 1.566 1.00 0.00 H new ATOM 447 N PRO A 28 17.818 0.152 -0.407 1.00 0.00 N ATOM 448 CA PRO A 28 17.940 0.220 -1.877 1.00 0.00 C ATOM 449 C PRO A 28 19.381 -0.089 -2.314 1.00 0.00 C ATOM 450 O PRO A 28 19.621 -0.501 -3.433 1.00 0.00 O ATOM 451 CB PRO A 28 17.545 1.662 -2.189 1.00 0.00 C ATOM 452 CG PRO A 28 17.802 2.446 -0.931 1.00 0.00 C ATOM 453 CD PRO A 28 18.060 1.467 0.196 1.00 0.00 C ATOM 0 HA PRO A 28 17.320 -0.505 -2.404 1.00 0.00 H new ATOM 0 HB2 PRO A 28 18.131 2.055 -3.020 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.496 1.725 -2.480 1.00 0.00 H new ATOM 0 HG2 PRO A 28 18.659 3.106 -1.064 1.00 0.00 H new ATOM 0 HG3 PRO A 28 16.946 3.078 -0.696 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.080 1.551 0.571 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.394 1.647 1.040 1.00 0.00 H new ATOM 461 N ASN A 29 20.336 0.086 -1.431 1.00 0.00 N ATOM 462 CA ASN A 29 21.757 -0.216 -1.780 1.00 0.00 C ATOM 463 C ASN A 29 22.186 -1.553 -1.150 1.00 0.00 C ATOM 464 O ASN A 29 23.206 -2.109 -1.510 1.00 0.00 O ATOM 465 CB ASN A 29 22.573 0.941 -1.195 1.00 0.00 C ATOM 466 CG ASN A 29 22.571 2.118 -2.174 1.00 0.00 C ATOM 467 OD1 ASN A 29 23.556 2.371 -2.840 1.00 0.00 O ATOM 468 ND2 ASN A 29 21.500 2.855 -2.292 1.00 0.00 N ATOM 0 H ASN A 29 20.189 0.426 -0.481 1.00 0.00 H new ATOM 0 HA ASN A 29 21.904 -0.309 -2.856 1.00 0.00 H new ATOM 0 HB2 ASN A 29 22.151 1.250 -0.239 1.00 0.00 H new ATOM 0 HB3 ASN A 29 23.596 0.617 -1.002 1.00 0.00 H new ATOM 0 HD21 ASN A 29 21.491 3.641 -2.942 1.00 0.00 H new ATOM 0 HD22 ASN A 29 20.672 2.645 -1.734 1.00 0.00 H new ATOM 475 N ARG A 30 21.410 -2.067 -0.212 1.00 0.00 N ATOM 476 CA ARG A 30 21.753 -3.366 0.455 1.00 0.00 C ATOM 477 C ARG A 30 23.113 -3.275 1.172 1.00 0.00 C ATOM 478 O ARG A 30 23.447 -2.194 1.632 1.00 0.00 O ATOM 479 CB ARG A 30 21.785 -4.405 -0.677 1.00 0.00 C ATOM 480 CG ARG A 30 21.010 -5.654 -0.250 1.00 0.00 C ATOM 481 CD ARG A 30 19.515 -5.444 -0.510 1.00 0.00 C ATOM 482 NE ARG A 30 18.977 -6.805 -0.798 1.00 0.00 N ATOM 483 CZ ARG A 30 18.159 -7.377 0.043 1.00 0.00 C ATOM 484 NH1 ARG A 30 16.878 -7.122 -0.018 1.00 0.00 N ATOM 485 NH2 ARG A 30 18.623 -8.203 0.944 1.00 0.00 N ATOM 486 OXT ARG A 30 23.788 -4.289 1.263 1.00 0.00 O ATOM 0 H ARG A 30 20.548 -1.634 0.119 1.00 0.00 H new ATOM 0 HA ARG A 30 21.028 -3.633 1.224 1.00 0.00 H new ATOM 0 HB2 ARG A 30 21.347 -3.985 -1.582 1.00 0.00 H new ATOM 0 HB3 ARG A 30 22.816 -4.668 -0.914 1.00 0.00 H new ATOM 0 HG2 ARG A 30 21.367 -6.523 -0.803 1.00 0.00 H new ATOM 0 HG3 ARG A 30 21.181 -5.857 0.807 1.00 0.00 H new ATOM 0 HD2 ARG A 30 19.023 -5.000 0.355 1.00 0.00 H new ATOM 0 HD3 ARG A 30 19.352 -4.769 -1.350 1.00 0.00 H new ATOM 0 HE ARG A 30 19.249 -7.289 -1.653 1.00 0.00 H new ATOM 0 HH11 ARG A 30 16.519 -6.477 -0.722 1.00 0.00 H new ATOM 0 HH12 ARG A 30 16.237 -7.568 0.638 1.00 0.00 H new ATOM 0 HH21 ARG A 30 19.623 -8.400 0.989 1.00 0.00 H new ATOM 0 HH22 ARG A 30 17.985 -8.651 1.602 1.00 0.00 H new TER 500 ARG A 30