USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 141 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 5 HIS : no HE2:sc= 1.16 K(o=2.4,f=-2.3!) USER MOD Set 1.2: A 18 THR OG1 : rot -53:sc= 1.26 USER MOD Single : A 1 ALA N :NH3+ -166:sc= 1.25 (180deg=0.527) USER MOD Single : A 4 THR OG1 : rot -17:sc= 1.24 USER MOD Single : A 9 THR OG1 : rot 58:sc= 1.29 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -140:sc= 0.123 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -172:sc= 0.248 (180deg=0.166) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 28.839 19.063 20.996 1.00 0.00 N ATOM 2 CA ALA A 1 28.999 19.680 19.669 1.00 0.00 C ATOM 3 C ALA A 1 27.983 20.786 19.399 1.00 0.00 C ATOM 4 O ALA A 1 28.110 21.473 18.390 1.00 0.00 O ATOM 5 CB ALA A 1 29.023 18.645 18.535 1.00 0.00 C ATOM 0 H1 ALA A 1 29.683 18.497 21.220 1.00 0.00 H new ATOM 0 H2 ALA A 1 28.721 19.807 21.713 1.00 0.00 H new ATOM 0 H3 ALA A 1 28.000 18.448 20.994 1.00 0.00 H new ATOM 0 HA ALA A 1 29.979 20.156 19.687 1.00 0.00 H new ATOM 0 HB1 ALA A 1 29.143 19.155 17.579 1.00 0.00 H new ATOM 0 HB2 ALA A 1 29.856 17.958 18.687 1.00 0.00 H new ATOM 0 HB3 ALA A 1 28.087 18.086 18.533 1.00 0.00 H new ATOM 13 N CYS A 2 26.992 20.998 20.274 1.00 0.00 N ATOM 14 CA CYS A 2 26.035 22.096 20.136 1.00 0.00 C ATOM 15 C CYS A 2 26.434 23.224 21.088 1.00 0.00 C ATOM 16 O CYS A 2 26.512 23.002 22.298 1.00 0.00 O ATOM 17 CB CYS A 2 24.594 21.646 20.437 1.00 0.00 C ATOM 18 SG CYS A 2 24.163 19.885 20.291 1.00 0.00 S ATOM 0 H CYS A 2 26.834 20.413 21.095 1.00 0.00 H new ATOM 0 HA CYS A 2 26.059 22.442 19.102 1.00 0.00 H new ATOM 0 HB2 CYS A 2 24.359 21.957 21.455 1.00 0.00 H new ATOM 0 HB3 CYS A 2 23.932 22.202 19.773 1.00 0.00 H new ATOM 23 N VAL A 3 26.732 24.409 20.551 1.00 0.00 N ATOM 24 CA VAL A 3 27.080 25.569 21.392 1.00 0.00 C ATOM 25 C VAL A 3 25.817 26.142 22.042 1.00 0.00 C ATOM 26 O VAL A 3 25.816 26.398 23.244 1.00 0.00 O ATOM 27 CB VAL A 3 27.883 26.641 20.620 1.00 0.00 C ATOM 28 CG1 VAL A 3 28.343 27.782 21.538 1.00 0.00 C ATOM 29 CG2 VAL A 3 29.129 26.040 19.957 1.00 0.00 C ATOM 0 H VAL A 3 26.741 24.596 19.548 1.00 0.00 H new ATOM 0 HA VAL A 3 27.744 25.224 22.184 1.00 0.00 H new ATOM 0 HB VAL A 3 27.206 27.032 19.860 1.00 0.00 H new ATOM 0 HG11 VAL A 3 28.904 28.514 20.956 1.00 0.00 H new ATOM 0 HG12 VAL A 3 27.473 28.263 21.984 1.00 0.00 H new ATOM 0 HG13 VAL A 3 28.980 27.381 22.326 1.00 0.00 H new ATOM 0 HG21 VAL A 3 29.670 26.821 19.423 1.00 0.00 H new ATOM 0 HG22 VAL A 3 29.776 25.609 20.721 1.00 0.00 H new ATOM 0 HG23 VAL A 3 28.828 25.262 19.255 1.00 0.00 H new ATOM 33 N THR A 4 24.713 26.235 21.294 1.00 0.00 N ATOM 34 CA THR A 4 23.415 26.757 21.756 1.00 0.00 C ATOM 35 C THR A 4 22.275 26.267 20.864 1.00 0.00 C ATOM 36 O THR A 4 22.494 25.523 19.911 1.00 0.00 O ATOM 37 CB THR A 4 23.379 28.304 21.779 1.00 0.00 C ATOM 38 OG1 THR A 4 23.711 28.881 20.532 1.00 0.00 O ATOM 39 CG2 THR A 4 24.264 28.973 22.837 1.00 0.00 C ATOM 0 H THR A 4 24.694 25.940 20.318 1.00 0.00 H new ATOM 0 HA THR A 4 23.286 26.383 22.772 1.00 0.00 H new ATOM 0 HB THR A 4 22.338 28.497 22.037 1.00 0.00 H new ATOM 0 HG1 THR A 4 24.156 28.212 19.970 1.00 0.00 H new ATOM 0 HG21 THR A 4 24.163 30.056 22.764 1.00 0.00 H new ATOM 0 HG22 THR A 4 23.955 28.645 23.830 1.00 0.00 H new ATOM 0 HG23 THR A 4 25.304 28.694 22.670 1.00 0.00 H new ATOM 44 N HIS A 5 21.048 26.729 21.133 1.00 0.00 N ATOM 45 CA HIS A 5 19.852 26.399 20.338 1.00 0.00 C ATOM 46 C HIS A 5 19.992 26.821 18.874 1.00 0.00 C ATOM 47 O HIS A 5 19.519 26.135 17.973 1.00 0.00 O ATOM 48 CB HIS A 5 18.614 27.065 20.972 1.00 0.00 C ATOM 49 CG HIS A 5 18.493 26.864 22.472 1.00 0.00 C ATOM 50 ND1 HIS A 5 19.182 27.627 23.421 1.00 0.00 N ATOM 51 CD2 HIS A 5 17.791 25.915 23.098 1.00 0.00 C ATOM 52 CE1 HIS A 5 18.893 27.096 24.609 1.00 0.00 C ATOM 53 NE2 HIS A 5 18.031 26.051 24.459 1.00 0.00 N ATOM 0 H HIS A 5 20.852 27.350 21.918 1.00 0.00 H new ATOM 0 HA HIS A 5 19.735 25.315 20.345 1.00 0.00 H new ATOM 0 HB2 HIS A 5 18.644 28.134 20.762 1.00 0.00 H new ATOM 0 HB3 HIS A 5 17.718 26.671 20.491 1.00 0.00 H new ATOM 0 HD1 HIS A 5 19.785 28.429 23.240 1.00 0.00 H new ATOM 0 HD2 HIS A 5 17.154 25.178 22.631 1.00 0.00 H new ATOM 0 HE1 HIS A 5 19.285 27.443 25.553 1.00 0.00 H new ATOM 61 N GLU A 6 20.650 27.954 18.652 1.00 0.00 N ATOM 62 CA GLU A 6 20.951 28.525 17.344 1.00 0.00 C ATOM 63 C GLU A 6 21.753 27.550 16.484 1.00 0.00 C ATOM 64 O GLU A 6 21.509 27.433 15.276 1.00 0.00 O ATOM 65 CB GLU A 6 21.723 29.805 17.663 1.00 0.00 C ATOM 66 CG GLU A 6 22.418 30.578 16.554 1.00 0.00 C ATOM 67 CD GLU A 6 23.512 31.426 17.229 1.00 0.00 C ATOM 68 OE1 GLU A 6 23.202 32.449 17.888 1.00 0.00 O ATOM 69 OE2 GLU A 6 24.684 30.984 17.254 1.00 0.00 O ATOM 0 H GLU A 6 21.005 28.527 19.417 1.00 0.00 H new ATOM 0 HA GLU A 6 20.057 28.734 16.756 1.00 0.00 H new ATOM 0 HB2 GLU A 6 21.026 30.490 18.146 1.00 0.00 H new ATOM 0 HB3 GLU A 6 22.482 29.548 18.402 1.00 0.00 H new ATOM 0 HG2 GLU A 6 22.852 29.898 15.821 1.00 0.00 H new ATOM 0 HG3 GLU A 6 21.710 31.212 16.021 1.00 0.00 H new ATOM 76 N ASP A 7 22.658 26.813 17.128 1.00 0.00 N ATOM 77 CA ASP A 7 23.519 25.844 16.468 1.00 0.00 C ATOM 78 C ASP A 7 22.752 24.621 15.948 1.00 0.00 C ATOM 79 O ASP A 7 23.316 23.775 15.251 1.00 0.00 O ATOM 80 CB ASP A 7 24.734 25.487 17.333 1.00 0.00 C ATOM 81 CG ASP A 7 25.453 26.782 17.732 1.00 0.00 C ATOM 82 OD1 ASP A 7 25.052 27.428 18.729 1.00 0.00 O ATOM 83 OD2 ASP A 7 26.416 27.223 17.053 1.00 0.00 O ATOM 0 H ASP A 7 22.812 26.876 18.134 1.00 0.00 H new ATOM 0 HA ASP A 7 23.914 26.324 15.573 1.00 0.00 H new ATOM 0 HB2 ASP A 7 24.417 24.942 18.222 1.00 0.00 H new ATOM 0 HB3 ASP A 7 25.411 24.834 16.782 1.00 0.00 H new ATOM 88 N CYS A 8 21.468 24.547 16.290 1.00 0.00 N ATOM 89 CA CYS A 8 20.553 23.512 15.882 1.00 0.00 C ATOM 90 C CYS A 8 19.385 24.105 15.090 1.00 0.00 C ATOM 91 O CYS A 8 18.308 23.521 15.090 1.00 0.00 O ATOM 92 CB CYS A 8 20.129 22.759 17.152 1.00 0.00 C ATOM 93 SG CYS A 8 21.489 22.147 18.178 1.00 0.00 S ATOM 0 H CYS A 8 21.027 25.246 16.888 1.00 0.00 H new ATOM 0 HA CYS A 8 21.019 22.802 15.199 1.00 0.00 H new ATOM 0 HB2 CYS A 8 19.509 23.420 17.757 1.00 0.00 H new ATOM 0 HB3 CYS A 8 19.505 21.913 16.862 1.00 0.00 H new ATOM 98 N THR A 9 19.592 25.233 14.390 1.00 0.00 N ATOM 99 CA THR A 9 18.536 25.901 13.610 1.00 0.00 C ATOM 100 C THR A 9 17.822 24.943 12.644 1.00 0.00 C ATOM 101 O THR A 9 16.617 25.063 12.422 1.00 0.00 O ATOM 102 CB THR A 9 19.069 27.157 12.888 1.00 0.00 C ATOM 103 OG1 THR A 9 19.390 28.135 13.852 1.00 0.00 O ATOM 104 CG2 THR A 9 18.065 27.827 11.951 1.00 0.00 C ATOM 0 H THR A 9 20.494 25.707 14.349 1.00 0.00 H new ATOM 0 HA THR A 9 17.783 26.233 14.325 1.00 0.00 H new ATOM 0 HB THR A 9 19.917 26.808 12.299 1.00 0.00 H new ATOM 0 HG1 THR A 9 20.057 27.775 14.473 1.00 0.00 H new ATOM 0 HG21 THR A 9 18.526 28.700 11.488 1.00 0.00 H new ATOM 0 HG22 THR A 9 17.764 27.122 11.176 1.00 0.00 H new ATOM 0 HG23 THR A 9 17.188 28.138 12.519 1.00 0.00 H new ATOM 109 N LEU A 10 18.551 23.966 12.098 1.00 0.00 N ATOM 110 CA LEU A 10 17.985 22.942 11.224 1.00 0.00 C ATOM 111 C LEU A 10 17.115 21.930 11.983 1.00 0.00 C ATOM 112 O LEU A 10 16.190 21.357 11.403 1.00 0.00 O ATOM 113 CB LEU A 10 19.163 22.285 10.472 1.00 0.00 C ATOM 114 CG LEU A 10 18.780 21.234 9.407 1.00 0.00 C ATOM 115 CD1 LEU A 10 19.802 21.246 8.266 1.00 0.00 C ATOM 116 CD2 LEU A 10 18.770 19.805 9.967 1.00 0.00 C ATOM 0 H LEU A 10 19.554 23.865 12.252 1.00 0.00 H new ATOM 0 HA LEU A 10 17.297 23.394 10.510 1.00 0.00 H new ATOM 0 HB2 LEU A 10 19.743 23.070 9.988 1.00 0.00 H new ATOM 0 HB3 LEU A 10 19.817 21.811 11.204 1.00 0.00 H new ATOM 0 HG LEU A 10 17.780 21.501 9.066 1.00 0.00 H new ATOM 0 HD11 LEU A 10 19.523 20.502 7.520 1.00 0.00 H new ATOM 0 HD12 LEU A 10 19.820 22.233 7.804 1.00 0.00 H new ATOM 0 HD13 LEU A 10 20.791 21.012 8.661 1.00 0.00 H new ATOM 0 HD21 LEU A 10 18.494 19.107 9.177 1.00 0.00 H new ATOM 0 HD22 LEU A 10 19.762 19.555 10.343 1.00 0.00 H new ATOM 0 HD23 LEU A 10 18.046 19.738 10.779 1.00 0.00 H new ATOM 122 N LEU A 11 17.449 21.631 13.244 1.00 0.00 N ATOM 123 CA LEU A 11 16.685 20.680 14.033 1.00 0.00 C ATOM 124 C LEU A 11 15.327 21.287 14.386 1.00 0.00 C ATOM 125 O LEU A 11 15.214 22.435 14.803 1.00 0.00 O ATOM 126 CB LEU A 11 17.474 20.170 15.250 1.00 0.00 C ATOM 127 CG LEU A 11 18.678 19.240 14.963 1.00 0.00 C ATOM 128 CD1 LEU A 11 18.365 18.120 13.974 1.00 0.00 C ATOM 129 CD2 LEU A 11 19.923 19.956 14.428 1.00 0.00 C ATOM 0 H LEU A 11 18.246 22.039 13.733 1.00 0.00 H new ATOM 0 HA LEU A 11 16.498 19.786 13.438 1.00 0.00 H new ATOM 0 HB2 LEU A 11 17.838 21.035 15.805 1.00 0.00 H new ATOM 0 HB3 LEU A 11 16.783 19.639 15.904 1.00 0.00 H new ATOM 0 HG LEU A 11 18.886 18.833 15.952 1.00 0.00 H new ATOM 0 HD11 LEU A 11 19.255 17.510 13.822 1.00 0.00 H new ATOM 0 HD12 LEU A 11 17.562 17.498 14.370 1.00 0.00 H new ATOM 0 HD13 LEU A 11 18.054 18.551 13.022 1.00 0.00 H new ATOM 0 HD21 LEU A 11 20.716 19.228 14.256 1.00 0.00 H new ATOM 0 HD22 LEU A 11 19.680 20.457 13.491 1.00 0.00 H new ATOM 0 HD23 LEU A 11 20.260 20.693 15.157 1.00 0.00 H new ATOM 135 N CYS A 12 14.288 20.472 14.222 1.00 0.00 N ATOM 136 CA CYS A 12 12.902 20.908 14.385 1.00 0.00 C ATOM 137 C CYS A 12 12.639 21.522 15.765 1.00 0.00 C ATOM 138 O CYS A 12 12.165 22.648 15.867 1.00 0.00 O ATOM 139 CB CYS A 12 11.962 19.723 14.097 1.00 0.00 C ATOM 140 SG CYS A 12 12.569 18.464 12.923 1.00 0.00 S ATOM 0 H CYS A 12 14.383 19.488 13.972 1.00 0.00 H new ATOM 0 HA CYS A 12 12.704 21.704 13.667 1.00 0.00 H new ATOM 0 HB2 CYS A 12 11.739 19.228 15.042 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.021 20.120 13.715 1.00 0.00 H new ATOM 145 N TYR A 13 12.940 20.767 16.825 1.00 0.00 N ATOM 146 CA TYR A 13 12.751 21.182 18.222 1.00 0.00 C ATOM 147 C TYR A 13 13.865 20.656 19.131 1.00 0.00 C ATOM 148 O TYR A 13 13.881 20.973 20.322 1.00 0.00 O ATOM 149 CB TYR A 13 11.393 20.666 18.732 1.00 0.00 C ATOM 150 CG TYR A 13 10.160 21.375 18.207 1.00 0.00 C ATOM 151 CD1 TYR A 13 9.680 22.529 18.860 1.00 0.00 C ATOM 152 CD2 TYR A 13 9.452 20.854 17.099 1.00 0.00 C ATOM 153 CE1 TYR A 13 8.514 23.172 18.412 1.00 0.00 C ATOM 154 CE2 TYR A 13 8.285 21.506 16.642 1.00 0.00 C ATOM 155 CZ TYR A 13 7.815 22.669 17.297 1.00 0.00 C ATOM 156 OH TYR A 13 6.673 23.264 16.860 1.00 0.00 O ATOM 0 H TYR A 13 13.331 19.829 16.736 1.00 0.00 H new ATOM 0 HA TYR A 13 12.780 22.271 18.251 1.00 0.00 H new ATOM 0 HB2 TYR A 13 11.313 19.609 18.479 1.00 0.00 H new ATOM 0 HB3 TYR A 13 11.389 20.734 19.820 1.00 0.00 H new ATOM 0 HD1 TYR A 13 10.214 22.922 19.713 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.802 19.960 16.604 1.00 0.00 H new ATOM 0 HE1 TYR A 13 8.153 24.053 18.923 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.749 21.115 15.789 1.00 0.00 H new ATOM 0 HH TYR A 13 6.330 22.780 16.080 1.00 0.00 H new ATOM 166 N ASP A 14 14.829 19.922 18.566 1.00 0.00 N ATOM 167 CA ASP A 14 15.821 19.123 19.294 1.00 0.00 C ATOM 168 C ASP A 14 15.177 18.113 20.270 1.00 0.00 C ATOM 169 O ASP A 14 14.078 18.292 20.789 1.00 0.00 O ATOM 170 CB ASP A 14 16.932 20.002 19.930 1.00 0.00 C ATOM 171 CG ASP A 14 17.544 19.321 21.163 1.00 0.00 C ATOM 172 OD1 ASP A 14 18.438 18.463 21.011 1.00 0.00 O ATOM 173 OD2 ASP A 14 16.911 19.462 22.235 1.00 0.00 O ATOM 0 H ASP A 14 14.944 19.866 17.554 1.00 0.00 H new ATOM 0 HA ASP A 14 16.332 18.504 18.556 1.00 0.00 H new ATOM 0 HB2 ASP A 14 17.712 20.195 19.194 1.00 0.00 H new ATOM 0 HB3 ASP A 14 16.516 20.968 20.215 1.00 0.00 H new ATOM 178 N THR A 15 15.925 17.090 20.634 1.00 0.00 N ATOM 179 CA THR A 15 15.538 16.015 21.533 1.00 0.00 C ATOM 180 C THR A 15 15.063 16.460 22.918 1.00 0.00 C ATOM 181 O THR A 15 13.939 16.140 23.299 1.00 0.00 O ATOM 182 CB THR A 15 16.717 15.023 21.667 1.00 0.00 C ATOM 183 OG1 THR A 15 17.944 15.540 21.168 1.00 0.00 O ATOM 184 CG2 THR A 15 16.444 13.756 20.857 1.00 0.00 C ATOM 0 H THR A 15 16.879 16.978 20.290 1.00 0.00 H new ATOM 0 HA THR A 15 14.666 15.543 21.080 1.00 0.00 H new ATOM 0 HB THR A 15 16.803 14.829 22.736 1.00 0.00 H new ATOM 0 HG1 THR A 15 18.427 14.833 20.691 1.00 0.00 H new ATOM 0 HG21 THR A 15 17.284 13.069 20.962 1.00 0.00 H new ATOM 0 HG22 THR A 15 15.536 13.278 21.224 1.00 0.00 H new ATOM 0 HG23 THR A 15 16.318 14.016 19.806 1.00 0.00 H new ATOM 189 N ILE A 16 15.930 17.086 23.714 1.00 0.00 N ATOM 190 CA ILE A 16 15.582 17.545 25.064 1.00 0.00 C ATOM 191 C ILE A 16 15.235 19.027 24.956 1.00 0.00 C ATOM 192 O ILE A 16 14.078 19.381 24.739 1.00 0.00 O ATOM 193 CB ILE A 16 16.713 17.225 26.074 1.00 0.00 C ATOM 194 CG1 ILE A 16 17.064 15.719 26.126 1.00 0.00 C ATOM 195 CG2 ILE A 16 16.349 17.732 27.484 1.00 0.00 C ATOM 196 CD1 ILE A 16 15.918 14.772 26.513 1.00 0.00 C ATOM 0 H ILE A 16 16.892 17.290 23.444 1.00 0.00 H new ATOM 0 HA ILE A 16 14.716 17.016 25.461 1.00 0.00 H new ATOM 0 HB ILE A 16 17.599 17.750 25.719 1.00 0.00 H new ATOM 0 HG12 ILE A 16 17.441 15.420 25.148 1.00 0.00 H new ATOM 0 HG13 ILE A 16 17.879 15.581 26.837 1.00 0.00 H new ATOM 0 HG21 ILE A 16 17.158 17.496 28.176 1.00 0.00 H new ATOM 0 HG22 ILE A 16 16.200 18.811 27.455 1.00 0.00 H new ATOM 0 HG23 ILE A 16 15.432 17.248 27.819 1.00 0.00 H new ATOM 0 HD11 ILE A 16 16.281 13.744 26.517 1.00 0.00 H new ATOM 0 HD12 ILE A 16 15.552 15.031 27.506 1.00 0.00 H new ATOM 0 HD13 ILE A 16 15.107 14.868 25.791 1.00 0.00 H new ATOM 200 N GLY A 17 16.232 19.905 24.874 1.00 0.00 N ATOM 201 CA GLY A 17 16.016 21.345 24.732 1.00 0.00 C ATOM 202 C GLY A 17 17.024 22.014 23.809 1.00 0.00 C ATOM 203 O GLY A 17 16.651 22.505 22.747 1.00 0.00 O ATOM 0 H GLY A 17 17.216 19.638 24.904 1.00 0.00 H new ATOM 0 HA2 GLY A 17 15.011 21.519 24.349 1.00 0.00 H new ATOM 0 HA3 GLY A 17 16.067 21.812 25.715 1.00 0.00 H new ATOM 207 N THR A 18 18.283 22.029 24.233 1.00 0.00 N ATOM 208 CA THR A 18 19.390 22.677 23.519 1.00 0.00 C ATOM 209 C THR A 18 20.230 21.670 22.750 1.00 0.00 C ATOM 210 O THR A 18 20.712 21.978 21.668 1.00 0.00 O ATOM 211 CB THR A 18 20.347 23.331 24.545 1.00 0.00 C ATOM 212 OG1 THR A 18 19.646 23.931 25.614 1.00 0.00 O ATOM 213 CG2 THR A 18 21.260 24.388 23.928 1.00 0.00 C ATOM 0 H THR A 18 18.574 21.582 25.102 1.00 0.00 H new ATOM 0 HA THR A 18 18.947 23.401 22.835 1.00 0.00 H new ATOM 0 HB THR A 18 20.959 22.508 24.912 1.00 0.00 H new ATOM 0 HG1 THR A 18 18.970 24.545 25.258 1.00 0.00 H new ATOM 0 HG21 THR A 18 21.905 24.807 24.700 1.00 0.00 H new ATOM 0 HG22 THR A 18 21.873 23.931 23.152 1.00 0.00 H new ATOM 0 HG23 THR A 18 20.654 25.182 23.491 1.00 0.00 H new ATOM 218 N CYS A 19 20.504 20.524 23.376 1.00 0.00 N ATOM 219 CA CYS A 19 21.428 19.500 22.900 1.00 0.00 C ATOM 220 C CYS A 19 21.331 18.287 23.829 1.00 0.00 C ATOM 221 O CYS A 19 20.957 18.441 24.994 1.00 0.00 O ATOM 222 CB CYS A 19 22.853 20.077 23.023 1.00 0.00 C ATOM 223 SG CYS A 19 24.229 19.207 22.212 1.00 0.00 S ATOM 0 H CYS A 19 20.069 20.277 24.265 1.00 0.00 H new ATOM 0 HA CYS A 19 21.198 19.213 21.874 1.00 0.00 H new ATOM 0 HB2 CYS A 19 22.831 21.094 22.632 1.00 0.00 H new ATOM 0 HB3 CYS A 19 23.089 20.148 24.085 1.00 0.00 H new ATOM 228 N VAL A 20 21.681 17.097 23.345 1.00 0.00 N ATOM 229 CA VAL A 20 21.802 15.899 24.185 1.00 0.00 C ATOM 230 C VAL A 20 22.951 15.052 23.681 1.00 0.00 C ATOM 231 O VAL A 20 23.245 15.070 22.495 1.00 0.00 O ATOM 232 CB VAL A 20 20.476 15.108 24.235 1.00 0.00 C ATOM 233 CG1 VAL A 20 20.222 14.246 22.992 1.00 0.00 C ATOM 234 CG2 VAL A 20 20.417 14.204 25.472 1.00 0.00 C ATOM 0 H VAL A 20 21.889 16.932 22.360 1.00 0.00 H new ATOM 0 HA VAL A 20 22.016 16.199 25.211 1.00 0.00 H new ATOM 0 HB VAL A 20 19.697 15.869 24.278 1.00 0.00 H new ATOM 0 HG11 VAL A 20 19.273 13.721 23.101 1.00 0.00 H new ATOM 0 HG12 VAL A 20 20.185 14.883 22.109 1.00 0.00 H new ATOM 0 HG13 VAL A 20 21.027 13.520 22.882 1.00 0.00 H new ATOM 0 HG21 VAL A 20 19.473 13.660 25.480 1.00 0.00 H new ATOM 0 HG22 VAL A 20 21.244 13.495 25.444 1.00 0.00 H new ATOM 0 HG23 VAL A 20 20.492 14.814 26.372 1.00 0.00 H new ATOM 238 N ASP A 21 23.674 14.362 24.564 1.00 0.00 N ATOM 239 CA ASP A 21 24.801 13.499 24.153 1.00 0.00 C ATOM 240 C ASP A 21 25.889 14.256 23.356 1.00 0.00 C ATOM 241 O ASP A 21 26.714 13.659 22.658 1.00 0.00 O ATOM 242 CB ASP A 21 24.259 12.257 23.390 1.00 0.00 C ATOM 243 CG ASP A 21 24.284 10.950 24.203 1.00 0.00 C ATOM 244 OD1 ASP A 21 24.032 11.016 25.427 1.00 0.00 O ATOM 245 OD2 ASP A 21 24.531 9.897 23.589 1.00 0.00 O ATOM 0 H ASP A 21 23.506 14.379 25.570 1.00 0.00 H new ATOM 0 HA ASP A 21 25.307 13.158 25.056 1.00 0.00 H new ATOM 0 HB2 ASP A 21 23.234 12.457 23.078 1.00 0.00 H new ATOM 0 HB3 ASP A 21 24.847 12.118 22.483 1.00 0.00 H new ATOM 250 N GLY A 22 25.919 15.590 23.459 1.00 0.00 N ATOM 251 CA GLY A 22 26.815 16.415 22.663 1.00 0.00 C ATOM 252 C GLY A 22 26.426 16.477 21.188 1.00 0.00 C ATOM 253 O GLY A 22 27.210 17.000 20.403 1.00 0.00 O ATOM 0 H GLY A 22 25.323 16.119 24.095 1.00 0.00 H new ATOM 0 HA2 GLY A 22 26.827 17.425 23.072 1.00 0.00 H new ATOM 0 HA3 GLY A 22 27.829 16.025 22.748 1.00 0.00 H new ATOM 257 N LYS A 23 25.222 16.042 20.805 1.00 0.00 N ATOM 258 CA LYS A 23 24.739 15.997 19.423 1.00 0.00 C ATOM 259 C LYS A 23 23.251 16.323 19.335 1.00 0.00 C ATOM 260 O LYS A 23 22.415 15.643 19.913 1.00 0.00 O ATOM 261 CB LYS A 23 25.005 14.588 18.851 1.00 0.00 C ATOM 262 CG LYS A 23 26.487 14.352 18.503 1.00 0.00 C ATOM 263 CD LYS A 23 26.782 12.946 17.973 1.00 0.00 C ATOM 264 CE LYS A 23 26.809 11.873 19.085 1.00 0.00 C ATOM 265 NZ LYS A 23 25.690 10.901 18.977 1.00 0.00 N ATOM 0 H LYS A 23 24.532 15.699 21.474 1.00 0.00 H new ATOM 0 HA LYS A 23 25.272 16.750 18.842 1.00 0.00 H new ATOM 0 HB2 LYS A 23 24.684 13.840 19.576 1.00 0.00 H new ATOM 0 HB3 LYS A 23 24.400 14.444 17.956 1.00 0.00 H new ATOM 0 HG2 LYS A 23 26.796 15.084 17.756 1.00 0.00 H new ATOM 0 HG3 LYS A 23 27.092 14.529 19.392 1.00 0.00 H new ATOM 0 HD2 LYS A 23 26.027 12.677 17.235 1.00 0.00 H new ATOM 0 HD3 LYS A 23 27.743 12.952 17.459 1.00 0.00 H new ATOM 0 HE2 LYS A 23 27.756 11.335 19.041 1.00 0.00 H new ATOM 0 HE3 LYS A 23 26.765 12.363 20.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 25.759 10.206 19.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 24.784 11.406 19.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 25.744 10.410 18.062 1.00 0.00 H new ATOM 279 N CYS A 24 22.908 17.346 18.562 1.00 0.00 N ATOM 280 CA CYS A 24 21.512 17.737 18.370 1.00 0.00 C ATOM 281 C CYS A 24 20.767 16.723 17.493 1.00 0.00 C ATOM 282 O CYS A 24 21.286 16.318 16.452 1.00 0.00 O ATOM 283 CB CYS A 24 21.475 19.151 17.781 1.00 0.00 C ATOM 284 SG CYS A 24 20.796 20.384 18.919 1.00 0.00 S ATOM 0 H CYS A 24 23.579 17.924 18.055 1.00 0.00 H new ATOM 0 HA CYS A 24 20.995 17.744 19.329 1.00 0.00 H new ATOM 0 HB2 CYS A 24 22.486 19.446 17.498 1.00 0.00 H new ATOM 0 HB3 CYS A 24 20.879 19.141 16.869 1.00 0.00 H new ATOM 289 N LYS A 25 19.509 16.417 17.837 1.00 0.00 N ATOM 290 CA LYS A 25 18.661 15.523 17.035 1.00 0.00 C ATOM 291 C LYS A 25 17.206 15.948 17.087 1.00 0.00 C ATOM 292 O LYS A 25 16.709 16.307 18.136 1.00 0.00 O ATOM 293 CB LYS A 25 18.841 14.057 17.504 1.00 0.00 C ATOM 294 CG LYS A 25 17.991 13.108 16.635 1.00 0.00 C ATOM 295 CD LYS A 25 18.185 11.618 16.921 1.00 0.00 C ATOM 296 CE LYS A 25 17.300 10.757 15.975 1.00 0.00 C ATOM 297 NZ LYS A 25 15.844 10.942 16.230 1.00 0.00 N ATOM 0 H LYS A 25 19.052 16.779 18.674 1.00 0.00 H new ATOM 0 HA LYS A 25 18.975 15.591 15.994 1.00 0.00 H new ATOM 0 HB2 LYS A 25 19.892 13.775 17.442 1.00 0.00 H new ATOM 0 HB3 LYS A 25 18.548 13.964 18.550 1.00 0.00 H new ATOM 0 HG2 LYS A 25 16.939 13.355 16.777 1.00 0.00 H new ATOM 0 HG3 LYS A 25 18.224 13.294 15.587 1.00 0.00 H new ATOM 0 HD2 LYS A 25 19.234 11.351 16.789 1.00 0.00 H new ATOM 0 HD3 LYS A 25 17.930 11.406 17.959 1.00 0.00 H new ATOM 0 HE2 LYS A 25 17.520 11.018 14.940 1.00 0.00 H new ATOM 0 HE3 LYS A 25 17.557 9.705 16.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 15.303 10.251 15.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 15.648 10.799 17.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 15.563 11.905 15.955 1.00 0.00 H new ATOM 311 N CYS A 26 16.507 15.898 15.956 1.00 0.00 N ATOM 312 CA CYS A 26 15.070 16.180 15.886 1.00 0.00 C ATOM 313 C CYS A 26 14.252 14.906 16.119 1.00 0.00 C ATOM 314 O CYS A 26 14.658 13.815 15.689 1.00 0.00 O ATOM 315 CB CYS A 26 14.722 16.838 14.534 1.00 0.00 C ATOM 316 SG CYS A 26 12.944 16.863 14.134 1.00 0.00 S ATOM 0 H CYS A 26 16.921 15.660 15.055 1.00 0.00 H new ATOM 0 HA CYS A 26 14.811 16.881 16.679 1.00 0.00 H new ATOM 0 HB2 CYS A 26 15.094 17.863 14.538 1.00 0.00 H new ATOM 0 HB3 CYS A 26 15.251 16.309 13.741 1.00 0.00 H new ATOM 321 N MET A 27 13.101 15.050 16.783 1.00 0.00 N ATOM 322 CA MET A 27 12.127 13.998 17.066 1.00 0.00 C ATOM 323 C MET A 27 10.852 14.578 17.651 1.00 0.00 C ATOM 324 O MET A 27 10.927 15.749 18.131 1.00 0.00 O ATOM 325 CB MET A 27 12.729 12.986 18.081 1.00 0.00 C ATOM 326 CG MET A 27 11.989 11.645 18.030 1.00 0.00 C ATOM 327 SD MET A 27 12.731 10.391 19.127 1.00 0.00 S ATOM 328 CE MET A 27 11.873 8.906 18.444 1.00 0.00 C ATOM 0 H MET A 27 12.811 15.954 17.157 1.00 0.00 H new ATOM 0 HA MET A 27 11.889 13.497 16.128 1.00 0.00 H new ATOM 0 HB2 MET A 27 13.785 12.830 17.861 1.00 0.00 H new ATOM 0 HB3 MET A 27 12.671 13.399 19.088 1.00 0.00 H new ATOM 0 HG2 MET A 27 10.947 11.798 18.312 1.00 0.00 H new ATOM 0 HG3 MET A 27 11.990 11.272 17.006 1.00 0.00 H new ATOM 0 HE1 MET A 27 12.194 8.018 18.988 1.00 0.00 H new ATOM 0 HE2 MET A 27 10.795 9.027 18.551 1.00 0.00 H new ATOM 0 HE3 MET A 27 12.122 8.795 17.389 1.00 0.00 H new TER 338 MET A 27