USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 225 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 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0.0791 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 MET CE :methyl -152:sc= -0.288 (180deg=-1.18) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 73:sc= 0.657 USER MOD Single : A 21 LYS NZ :NH3+ 166:sc= -0.0929 (180deg=-0.249) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 145:sc= -0.0327 (180deg=-1.17) USER MOD Single : A 30 TYR OH : rot 120:sc= -2.74! USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -3.613 -10.701 -10.052 1.00 0.00 N ATOM 2 CA ALA A 1 -2.477 -10.159 -9.255 1.00 0.00 C ATOM 3 C ALA A 1 -2.832 -10.077 -7.772 1.00 0.00 C ATOM 4 O ALA A 1 -3.835 -9.465 -7.398 1.00 0.00 O ATOM 5 CB ALA A 1 -2.062 -8.788 -9.778 1.00 0.00 C ATOM 0 H1 ALA A 1 -3.343 -10.745 -11.055 1.00 0.00 H new ATOM 0 H2 ALA A 1 -3.849 -11.656 -9.715 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.441 -10.081 -9.943 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.636 -10.844 -9.363 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.231 -8.408 -9.184 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.753 -8.874 -10.820 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.905 -8.100 -9.705 1.00 0.00 H new ATOM 13 N ALA A 2 -2.000 -10.694 -6.933 1.00 0.00 N ATOM 14 CA ALA A 2 -2.223 -10.692 -5.490 1.00 0.00 C ATOM 15 C ALA A 2 -1.656 -9.424 -4.853 1.00 0.00 C ATOM 16 O ALA A 2 -0.465 -9.133 -4.983 1.00 0.00 O ATOM 17 CB ALA A 2 -1.614 -11.934 -4.852 1.00 0.00 C ATOM 0 H ALA A 2 -1.166 -11.201 -7.229 1.00 0.00 H new ATOM 0 HA ALA A 2 -3.298 -10.707 -5.312 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -1.790 -11.914 -3.777 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.074 -12.825 -5.279 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -0.541 -11.952 -5.043 1.00 0.00 H new ATOM 23 N CYS A 3 -2.518 -8.675 -4.172 1.00 0.00 N ATOM 24 CA CYS A 3 -2.114 -7.432 -3.517 1.00 0.00 C ATOM 25 C CYS A 3 -2.007 -7.621 -2.003 1.00 0.00 C ATOM 26 O CYS A 3 -2.966 -8.038 -1.352 1.00 0.00 O ATOM 27 CB CYS A 3 -3.119 -6.321 -3.835 1.00 0.00 C ATOM 28 SG CYS A 3 -2.434 -4.637 -3.706 1.00 0.00 S ATOM 0 H CYS A 3 -3.505 -8.907 -4.058 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.132 -7.149 -3.897 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.501 -6.470 -4.845 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.968 -6.409 -3.157 1.00 0.00 H new ATOM 33 N TYR A 4 -0.833 -7.304 -1.449 1.00 0.00 N ATOM 34 CA TYR A 4 -0.604 -7.432 -0.009 1.00 0.00 C ATOM 35 C TYR A 4 -0.351 -6.072 0.633 1.00 0.00 C ATOM 36 O TYR A 4 0.386 -5.244 0.089 1.00 0.00 O ATOM 37 CB TYR A 4 0.583 -8.357 0.270 1.00 0.00 C ATOM 38 CG TYR A 4 0.179 -9.724 0.772 1.00 0.00 C ATOM 39 CD1 TYR A 4 -0.240 -10.715 -0.107 1.00 0.00 C ATOM 40 CD2 TYR A 4 0.214 -10.024 2.128 1.00 0.00 C ATOM 41 CE1 TYR A 4 -0.612 -11.965 0.350 1.00 0.00 C ATOM 42 CE2 TYR A 4 -0.159 -11.271 2.595 1.00 0.00 C ATOM 43 CZ TYR A 4 -0.570 -12.238 1.700 1.00 0.00 C ATOM 44 OH TYR A 4 -0.945 -13.482 2.161 1.00 0.00 O ATOM 0 H TYR A 4 -0.030 -6.958 -1.974 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.505 -7.862 0.428 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.166 -8.472 -0.644 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.234 -7.886 1.006 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.276 -10.505 -1.166 1.00 0.00 H new ATOM 0 HD2 TYR A 4 0.538 -9.270 2.830 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.934 -12.724 -0.347 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -0.129 -11.487 3.653 1.00 0.00 H new ATOM 0 HH TYR A 4 -0.856 -13.510 3.137 1.00 0.00 H new ATOM 54 N SER A 5 -0.957 -5.853 1.797 1.00 0.00 N ATOM 55 CA SER A 5 -0.794 -4.598 2.527 1.00 0.00 C ATOM 56 C SER A 5 0.644 -4.422 3.017 1.00 0.00 C ATOM 57 O SER A 5 1.132 -3.296 3.121 1.00 0.00 O ATOM 58 CB SER A 5 -1.760 -4.533 3.715 1.00 0.00 C ATOM 59 OG SER A 5 -2.037 -5.827 4.223 1.00 0.00 O ATOM 0 H SER A 5 -1.567 -6.530 2.256 1.00 0.00 H new ATOM 0 HA SER A 5 -1.024 -3.786 1.837 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.330 -3.915 4.503 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.689 -4.055 3.406 1.00 0.00 H new ATOM 0 HG SER A 5 -2.654 -5.756 4.981 1.00 0.00 H new ATOM 65 N SER A 6 1.320 -5.538 3.302 1.00 0.00 N ATOM 66 CA SER A 6 2.705 -5.493 3.769 1.00 0.00 C ATOM 67 C SER A 6 3.629 -5.031 2.648 1.00 0.00 C ATOM 68 O SER A 6 4.517 -4.206 2.867 1.00 0.00 O ATOM 69 CB SER A 6 3.147 -6.862 4.291 1.00 0.00 C ATOM 70 OG SER A 6 2.902 -6.981 5.681 1.00 0.00 O ATOM 0 H SER A 6 0.932 -6.478 3.218 1.00 0.00 H new ATOM 0 HA SER A 6 2.765 -4.778 4.589 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.614 -7.648 3.756 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.209 -7.005 4.092 1.00 0.00 H new ATOM 0 HG SER A 6 3.191 -7.865 5.990 1.00 0.00 H new ATOM 76 N ASP A 7 3.395 -5.544 1.438 1.00 0.00 N ATOM 77 CA ASP A 7 4.191 -5.159 0.280 1.00 0.00 C ATOM 78 C ASP A 7 3.884 -3.716 -0.083 1.00 0.00 C ATOM 79 O ASP A 7 4.789 -2.906 -0.291 1.00 0.00 O ATOM 80 CB ASP A 7 3.888 -6.076 -0.905 1.00 0.00 C ATOM 81 CG ASP A 7 5.140 -6.494 -1.647 1.00 0.00 C ATOM 82 OD1 ASP A 7 5.596 -5.727 -2.522 1.00 0.00 O ATOM 83 OD2 ASP A 7 5.669 -7.586 -1.352 1.00 0.00 O ATOM 0 H ASP A 7 2.662 -6.225 1.239 1.00 0.00 H new ATOM 0 HA ASP A 7 5.249 -5.255 0.525 1.00 0.00 H new ATOM 0 HB2 ASP A 7 3.366 -6.964 -0.549 1.00 0.00 H new ATOM 0 HB3 ASP A 7 3.215 -5.565 -1.593 1.00 0.00 H new ATOM 88 N CYS A 8 2.590 -3.401 -0.123 1.00 0.00 N ATOM 89 CA CYS A 8 2.133 -2.050 -0.418 1.00 0.00 C ATOM 90 C CYS A 8 2.828 -1.061 0.497 1.00 0.00 C ATOM 91 O CYS A 8 3.406 -0.071 0.047 1.00 0.00 O ATOM 92 CB CYS A 8 0.627 -1.945 -0.208 1.00 0.00 C ATOM 93 SG CYS A 8 -0.049 -0.288 -0.541 1.00 0.00 S ATOM 0 H CYS A 8 1.838 -4.069 0.047 1.00 0.00 H new ATOM 0 HA CYS A 8 2.371 -1.823 -1.457 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.128 -2.667 -0.855 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.393 -2.223 0.820 1.00 0.00 H new ATOM 98 N ARG A 9 2.764 -1.351 1.793 1.00 0.00 N ATOM 99 CA ARG A 9 3.383 -0.512 2.797 1.00 0.00 C ATOM 100 C ARG A 9 4.863 -0.295 2.497 1.00 0.00 C ATOM 101 O ARG A 9 5.337 0.838 2.526 1.00 0.00 O ATOM 102 CB ARG A 9 3.227 -1.130 4.180 1.00 0.00 C ATOM 103 CG ARG A 9 3.932 -0.331 5.247 1.00 0.00 C ATOM 104 CD ARG A 9 4.362 -1.200 6.417 1.00 0.00 C ATOM 105 NE ARG A 9 5.557 -0.679 7.077 1.00 0.00 N ATOM 106 CZ ARG A 9 5.551 0.315 7.970 1.00 0.00 C ATOM 107 NH1 ARG A 9 4.412 0.921 8.301 1.00 0.00 N ATOM 108 NH2 ARG A 9 6.692 0.709 8.530 1.00 0.00 N ATOM 0 H ARG A 9 2.284 -2.169 2.168 1.00 0.00 H new ATOM 0 HA ARG A 9 2.879 0.454 2.776 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.167 -1.204 4.425 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.623 -2.145 4.168 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.807 0.156 4.817 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.271 0.458 5.605 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.548 -1.264 7.139 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.555 -2.213 6.064 1.00 0.00 H new ATOM 0 HE ARG A 9 6.455 -1.102 6.841 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.535 0.627 7.872 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.417 1.679 8.984 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.568 0.253 8.277 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.690 1.468 9.212 1.00 0.00 H new ATOM 122 N VAL A 10 5.587 -1.377 2.202 1.00 0.00 N ATOM 123 CA VAL A 10 7.012 -1.269 1.889 1.00 0.00 C ATOM 124 C VAL A 10 7.224 -0.295 0.735 1.00 0.00 C ATOM 125 O VAL A 10 8.138 0.533 0.770 1.00 0.00 O ATOM 126 CB VAL A 10 7.632 -2.640 1.531 1.00 0.00 C ATOM 127 CG1 VAL A 10 9.103 -2.492 1.161 1.00 0.00 C ATOM 128 CG2 VAL A 10 7.463 -3.630 2.678 1.00 0.00 C ATOM 0 H VAL A 10 5.215 -2.326 2.173 1.00 0.00 H new ATOM 0 HA VAL A 10 7.513 -0.898 2.783 1.00 0.00 H new ATOM 0 HB VAL A 10 7.101 -3.031 0.663 1.00 0.00 H new ATOM 0 HG11 VAL A 10 9.516 -3.470 0.913 1.00 0.00 H new ATOM 0 HG12 VAL A 10 9.197 -1.830 0.300 1.00 0.00 H new ATOM 0 HG13 VAL A 10 9.650 -2.070 2.004 1.00 0.00 H new ATOM 0 HG21 VAL A 10 7.907 -4.586 2.402 1.00 0.00 H new ATOM 0 HG22 VAL A 10 7.959 -3.243 3.568 1.00 0.00 H new ATOM 0 HG23 VAL A 10 6.402 -3.769 2.885 1.00 0.00 H new ATOM 138 N LYS A 11 6.357 -0.382 -0.274 1.00 0.00 N ATOM 139 CA LYS A 11 6.428 0.509 -1.424 1.00 0.00 C ATOM 140 C LYS A 11 6.090 1.938 -1.018 1.00 0.00 C ATOM 141 O LYS A 11 6.598 2.892 -1.603 1.00 0.00 O ATOM 142 CB LYS A 11 5.469 0.043 -2.522 1.00 0.00 C ATOM 143 CG LYS A 11 5.871 -1.273 -3.174 1.00 0.00 C ATOM 144 CD LYS A 11 5.740 -1.211 -4.690 1.00 0.00 C ATOM 145 CE LYS A 11 6.668 -0.164 -5.295 1.00 0.00 C ATOM 146 NZ LYS A 11 5.974 0.694 -6.296 1.00 0.00 N ATOM 0 H LYS A 11 5.598 -1.062 -0.315 1.00 0.00 H new ATOM 0 HA LYS A 11 7.448 0.484 -1.809 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.471 -0.063 -2.098 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.409 0.814 -3.290 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.900 -1.513 -2.907 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.246 -2.077 -2.787 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.968 -2.188 -5.115 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.709 -0.980 -4.957 1.00 0.00 H new ATOM 0 HE2 LYS A 11 7.072 0.463 -4.500 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.513 -0.662 -5.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.644 1.391 -6.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.610 0.101 -7.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.183 1.190 -5.839 1.00 0.00 H new ATOM 160 N CYS A 12 5.238 2.077 -0.007 1.00 0.00 N ATOM 161 CA CYS A 12 4.842 3.390 0.485 1.00 0.00 C ATOM 162 C CYS A 12 5.917 3.966 1.404 1.00 0.00 C ATOM 163 O CYS A 12 6.185 5.167 1.372 1.00 0.00 O ATOM 164 CB CYS A 12 3.500 3.309 1.214 1.00 0.00 C ATOM 165 SG CYS A 12 2.115 2.769 0.159 1.00 0.00 S ATOM 0 H CYS A 12 4.809 1.295 0.487 1.00 0.00 H new ATOM 0 HA CYS A 12 4.729 4.056 -0.370 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.595 2.619 2.053 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.265 4.288 1.631 1.00 0.00 H new ATOM 170 N VAL A 13 6.548 3.106 2.209 1.00 0.00 N ATOM 171 CA VAL A 13 7.604 3.541 3.115 1.00 0.00 C ATOM 172 C VAL A 13 8.799 4.085 2.326 1.00 0.00 C ATOM 173 O VAL A 13 9.464 5.026 2.760 1.00 0.00 O ATOM 174 CB VAL A 13 8.067 2.385 4.029 1.00 0.00 C ATOM 175 CG1 VAL A 13 9.240 2.815 4.900 1.00 0.00 C ATOM 176 CG2 VAL A 13 6.914 1.884 4.887 1.00 0.00 C ATOM 0 H VAL A 13 6.343 2.108 2.249 1.00 0.00 H new ATOM 0 HA VAL A 13 7.196 4.335 3.740 1.00 0.00 H new ATOM 0 HB VAL A 13 8.402 1.565 3.394 1.00 0.00 H new ATOM 0 HG11 VAL A 13 9.547 1.983 5.534 1.00 0.00 H new ATOM 0 HG12 VAL A 13 10.074 3.114 4.265 1.00 0.00 H new ATOM 0 HG13 VAL A 13 8.940 3.656 5.525 1.00 0.00 H new ATOM 0 HG21 VAL A 13 7.261 1.070 5.523 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.543 2.698 5.509 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.111 1.524 4.243 1.00 0.00 H new ATOM 186 N ALA A 14 9.053 3.486 1.160 1.00 0.00 N ATOM 187 CA ALA A 14 10.154 3.907 0.300 1.00 0.00 C ATOM 188 C ALA A 14 9.744 5.048 -0.634 1.00 0.00 C ATOM 189 O ALA A 14 10.597 5.805 -1.102 1.00 0.00 O ATOM 190 CB ALA A 14 10.657 2.732 -0.516 1.00 0.00 C ATOM 0 H ALA A 14 8.508 2.706 0.792 1.00 0.00 H new ATOM 0 HA ALA A 14 10.952 4.274 0.946 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.479 3.057 -1.154 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.007 1.947 0.154 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.847 2.346 -1.135 1.00 0.00 H new ATOM 196 N MET A 15 8.442 5.172 -0.908 1.00 0.00 N ATOM 197 CA MET A 15 7.946 6.230 -1.789 1.00 0.00 C ATOM 198 C MET A 15 7.517 7.469 -0.993 1.00 0.00 C ATOM 199 O MET A 15 6.860 8.362 -1.530 1.00 0.00 O ATOM 200 CB MET A 15 6.768 5.719 -2.631 1.00 0.00 C ATOM 201 CG MET A 15 7.171 4.720 -3.706 1.00 0.00 C ATOM 202 SD MET A 15 7.861 5.509 -5.172 1.00 0.00 S ATOM 203 CE MET A 15 6.464 6.487 -5.719 1.00 0.00 C ATOM 0 H MET A 15 7.718 4.557 -0.535 1.00 0.00 H new ATOM 0 HA MET A 15 8.764 6.516 -2.450 1.00 0.00 H new ATOM 0 HB2 MET A 15 6.036 5.253 -1.971 1.00 0.00 H new ATOM 0 HB3 MET A 15 6.275 6.569 -3.104 1.00 0.00 H new ATOM 0 HG2 MET A 15 7.904 4.026 -3.294 1.00 0.00 H new ATOM 0 HG3 MET A 15 6.300 4.131 -3.992 1.00 0.00 H new ATOM 0 HE1 MET A 15 6.517 6.626 -6.799 1.00 0.00 H new ATOM 0 HE2 MET A 15 5.538 5.972 -5.465 1.00 0.00 H new ATOM 0 HE3 MET A 15 6.486 7.459 -5.227 1.00 0.00 H new ATOM 213 N GLY A 16 7.911 7.527 0.284 1.00 0.00 N ATOM 214 CA GLY A 16 7.575 8.669 1.118 1.00 0.00 C ATOM 215 C GLY A 16 6.134 8.662 1.599 1.00 0.00 C ATOM 216 O GLY A 16 5.343 9.527 1.217 1.00 0.00 O ATOM 0 H GLY A 16 8.456 6.802 0.751 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.239 8.686 1.982 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.759 9.585 0.557 1.00 0.00 H new ATOM 220 N PHE A 17 5.796 7.688 2.443 1.00 0.00 N ATOM 221 CA PHE A 17 4.442 7.570 2.988 1.00 0.00 C ATOM 222 C PHE A 17 4.485 7.049 4.425 1.00 0.00 C ATOM 223 O PHE A 17 5.536 6.609 4.900 1.00 0.00 O ATOM 224 CB PHE A 17 3.590 6.638 2.122 1.00 0.00 C ATOM 225 CG PHE A 17 3.304 7.175 0.750 1.00 0.00 C ATOM 226 CD1 PHE A 17 2.201 7.978 0.528 1.00 0.00 C ATOM 227 CD2 PHE A 17 4.135 6.872 -0.315 1.00 0.00 C ATOM 228 CE1 PHE A 17 1.930 8.473 -0.733 1.00 0.00 C ATOM 229 CE2 PHE A 17 3.869 7.362 -1.579 1.00 0.00 C ATOM 230 CZ PHE A 17 2.766 8.164 -1.788 1.00 0.00 C ATOM 0 H PHE A 17 6.442 6.967 2.765 1.00 0.00 H new ATOM 0 HA PHE A 17 3.990 8.562 2.986 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.100 5.679 2.027 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.645 6.448 2.631 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.544 8.221 1.350 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.000 6.246 -0.156 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.066 9.101 -0.894 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.524 7.118 -2.402 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.557 8.550 -2.775 1.00 0.00 H new ATOM 240 N SER A 18 3.346 7.100 5.116 1.00 0.00 N ATOM 241 CA SER A 18 3.273 6.633 6.504 1.00 0.00 C ATOM 242 C SER A 18 2.838 5.164 6.604 1.00 0.00 C ATOM 243 O SER A 18 2.781 4.613 7.706 1.00 0.00 O ATOM 244 CB SER A 18 2.325 7.519 7.316 1.00 0.00 C ATOM 245 OG SER A 18 2.987 8.083 8.436 1.00 0.00 O ATOM 0 H SER A 18 2.466 7.457 4.743 1.00 0.00 H new ATOM 0 HA SER A 18 4.279 6.703 6.918 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.934 8.315 6.682 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.471 6.931 7.653 1.00 0.00 H new ATOM 0 HG SER A 18 2.360 8.646 8.937 1.00 0.00 H new ATOM 251 N SER A 19 2.544 4.540 5.459 1.00 0.00 N ATOM 252 CA SER A 19 2.115 3.135 5.405 1.00 0.00 C ATOM 253 C SER A 19 1.411 2.835 4.082 1.00 0.00 C ATOM 254 O SER A 19 1.363 3.682 3.191 1.00 0.00 O ATOM 255 CB SER A 19 1.185 2.796 6.576 1.00 0.00 C ATOM 256 OG SER A 19 1.880 2.095 7.592 1.00 0.00 O ATOM 0 H SER A 19 2.596 4.991 4.546 1.00 0.00 H new ATOM 0 HA SER A 19 3.008 2.515 5.480 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.762 3.713 6.986 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.350 2.193 6.219 1.00 0.00 H new ATOM 0 HG SER A 19 2.480 2.711 8.063 1.00 0.00 H new ATOM 262 N GLY A 20 0.869 1.624 3.960 1.00 0.00 N ATOM 263 CA GLY A 20 0.170 1.238 2.741 1.00 0.00 C ATOM 264 C GLY A 20 -0.640 -0.033 2.908 1.00 0.00 C ATOM 265 O GLY A 20 -0.350 -0.849 3.784 1.00 0.00 O ATOM 0 H GLY A 20 0.901 0.904 4.681 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.492 2.048 2.435 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.896 1.099 1.940 1.00 0.00 H new ATOM 269 N LYS A 21 -1.659 -0.208 2.060 1.00 0.00 N ATOM 270 CA LYS A 21 -2.506 -1.388 2.113 1.00 0.00 C ATOM 271 C LYS A 21 -2.949 -1.802 0.725 1.00 0.00 C ATOM 272 O LYS A 21 -2.563 -1.206 -0.278 1.00 0.00 O ATOM 273 CB LYS A 21 -3.744 -1.142 2.976 1.00 0.00 C ATOM 274 CG LYS A 21 -4.669 -0.059 2.436 1.00 0.00 C ATOM 275 CD LYS A 21 -5.743 0.318 3.447 1.00 0.00 C ATOM 276 CE LYS A 21 -6.879 1.094 2.795 1.00 0.00 C ATOM 277 NZ LYS A 21 -6.627 2.563 2.799 1.00 0.00 N ATOM 0 H LYS A 21 -1.912 0.458 1.330 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.912 -2.187 2.557 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.304 -2.073 3.064 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.425 -0.865 3.981 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.084 0.824 2.179 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.140 -0.408 1.517 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -6.138 -0.585 3.912 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.301 0.919 4.242 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -7.009 0.751 1.768 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -7.810 0.885 3.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -7.291 3.031 2.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.763 2.936 3.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -5.651 2.749 2.490 1.00 0.00 H new ATOM 291 N CYS A 22 -3.771 -2.824 0.690 1.00 0.00 N ATOM 292 CA CYS A 22 -4.295 -3.342 -0.560 1.00 0.00 C ATOM 293 C CYS A 22 -5.801 -3.545 -0.479 1.00 0.00 C ATOM 294 O CYS A 22 -6.303 -4.194 0.440 1.00 0.00 O ATOM 295 CB CYS A 22 -3.601 -4.653 -0.903 1.00 0.00 C ATOM 296 SG CYS A 22 -1.994 -4.440 -1.734 1.00 0.00 S ATOM 0 H CYS A 22 -4.096 -3.320 1.520 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.098 -2.614 -1.347 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.453 -5.225 0.013 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.256 -5.243 -1.545 1.00 0.00 H new ATOM 301 N ILE A 23 -6.513 -2.985 -1.452 1.00 0.00 N ATOM 302 CA ILE A 23 -7.958 -3.099 -1.510 1.00 0.00 C ATOM 303 C ILE A 23 -8.354 -4.166 -2.547 1.00 0.00 C ATOM 304 O ILE A 23 -7.676 -5.192 -2.642 1.00 0.00 O ATOM 305 CB ILE A 23 -8.581 -1.710 -1.810 1.00 0.00 C ATOM 306 CG1 ILE A 23 -10.050 -1.681 -1.386 1.00 0.00 C ATOM 307 CG2 ILE A 23 -8.415 -1.321 -3.275 1.00 0.00 C ATOM 308 CD1 ILE A 23 -10.280 -0.977 -0.066 1.00 0.00 C ATOM 0 H ILE A 23 -6.105 -2.445 -2.215 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.351 -3.426 -0.547 1.00 0.00 H new ATOM 0 HB ILE A 23 -8.042 -0.966 -1.223 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -10.635 -1.185 -2.161 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -10.420 -2.704 -1.313 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.864 -0.342 -3.445 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.354 -1.281 -3.523 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.908 -2.061 -3.906 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -11.343 -0.993 0.175 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.722 -1.486 0.720 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -9.940 0.056 -0.141 1.00 0.00 H new ATOM 320 N ASN A 24 -9.431 -3.946 -3.314 1.00 0.00 N ATOM 321 CA ASN A 24 -9.873 -4.907 -4.318 1.00 0.00 C ATOM 322 C ASN A 24 -8.692 -5.527 -5.060 1.00 0.00 C ATOM 323 O ASN A 24 -8.621 -6.746 -5.227 1.00 0.00 O ATOM 324 CB ASN A 24 -10.820 -4.238 -5.320 1.00 0.00 C ATOM 325 CG ASN A 24 -12.224 -4.810 -5.262 1.00 0.00 C ATOM 326 OD1 ASN A 24 -12.519 -5.825 -5.891 1.00 0.00 O ATOM 327 ND2 ASN A 24 -13.099 -4.161 -4.502 1.00 0.00 N ATOM 0 H ASN A 24 -10.009 -3.108 -3.253 1.00 0.00 H new ATOM 0 HA ASN A 24 -10.403 -5.704 -3.796 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.859 -3.167 -5.120 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.423 -4.360 -6.328 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -14.057 -4.501 -4.424 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -12.812 -3.323 -3.997 1.00 0.00 H new ATOM 334 N SER A 25 -7.761 -4.678 -5.485 1.00 0.00 N ATOM 335 CA SER A 25 -6.570 -5.126 -6.194 1.00 0.00 C ATOM 336 C SER A 25 -5.636 -3.952 -6.501 1.00 0.00 C ATOM 337 O SER A 25 -4.944 -3.952 -7.520 1.00 0.00 O ATOM 338 CB SER A 25 -6.954 -5.852 -7.490 1.00 0.00 C ATOM 339 OG SER A 25 -6.142 -6.997 -7.694 1.00 0.00 O ATOM 0 H SER A 25 -7.811 -3.668 -5.348 1.00 0.00 H new ATOM 0 HA SER A 25 -6.039 -5.823 -5.546 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.002 -6.149 -7.447 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.849 -5.173 -8.336 1.00 0.00 H new ATOM 0 HG SER A 25 -6.408 -7.443 -8.525 1.00 0.00 H new ATOM 345 N LYS A 26 -5.620 -2.951 -5.616 1.00 0.00 N ATOM 346 CA LYS A 26 -4.769 -1.784 -5.809 1.00 0.00 C ATOM 347 C LYS A 26 -4.205 -1.269 -4.483 1.00 0.00 C ATOM 348 O LYS A 26 -4.947 -0.968 -3.545 1.00 0.00 O ATOM 349 CB LYS A 26 -5.544 -0.680 -6.539 1.00 0.00 C ATOM 350 CG LYS A 26 -6.578 0.039 -5.684 1.00 0.00 C ATOM 351 CD LYS A 26 -7.885 0.230 -6.439 1.00 0.00 C ATOM 352 CE LYS A 26 -8.715 1.359 -5.842 1.00 0.00 C ATOM 353 NZ LYS A 26 -8.925 2.476 -6.808 1.00 0.00 N ATOM 0 H LYS A 26 -6.184 -2.929 -4.766 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.921 -2.085 -6.424 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.833 0.053 -6.920 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.046 -1.117 -7.403 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.762 -0.533 -4.774 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.188 1.009 -5.377 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.673 0.447 -7.486 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.459 -0.696 -6.415 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.682 0.968 -5.525 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.218 1.741 -4.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.495 3.221 -6.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.004 2.868 -7.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.423 2.119 -7.648 1.00 0.00 H new ATOM 367 N CYS A 27 -2.876 -1.176 -4.424 1.00 0.00 N ATOM 368 CA CYS A 27 -2.167 -0.709 -3.255 1.00 0.00 C ATOM 369 C CYS A 27 -2.410 0.771 -3.030 1.00 0.00 C ATOM 370 O CYS A 27 -2.331 1.587 -3.951 1.00 0.00 O ATOM 371 CB CYS A 27 -0.677 -0.985 -3.439 1.00 0.00 C ATOM 372 SG CYS A 27 0.448 0.078 -2.470 1.00 0.00 S ATOM 0 H CYS A 27 -2.264 -1.428 -5.200 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.533 -1.240 -2.376 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.483 -2.025 -3.175 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.433 -0.874 -4.495 1.00 0.00 H new ATOM 377 N LYS A 28 -2.694 1.093 -1.788 1.00 0.00 N ATOM 378 CA LYS A 28 -2.943 2.462 -1.368 1.00 0.00 C ATOM 379 C LYS A 28 -1.963 2.843 -0.270 1.00 0.00 C ATOM 380 O LYS A 28 -1.629 2.019 0.577 1.00 0.00 O ATOM 381 CB LYS A 28 -4.383 2.632 -0.870 1.00 0.00 C ATOM 382 CG LYS A 28 -5.012 1.368 -0.297 1.00 0.00 C ATOM 383 CD LYS A 28 -6.082 0.803 -1.220 1.00 0.00 C ATOM 384 CE LYS A 28 -7.369 1.612 -1.145 1.00 0.00 C ATOM 385 NZ LYS A 28 -7.576 2.461 -2.354 1.00 0.00 N ATOM 0 H LYS A 28 -2.760 0.411 -1.033 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.803 3.119 -2.226 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.399 3.408 -0.105 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.999 2.986 -1.696 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.238 0.618 -0.135 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.451 1.589 0.676 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.713 0.798 -2.246 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.286 -0.233 -0.950 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.215 0.934 -1.031 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.346 2.246 -0.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.591 2.512 -2.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.213 3.418 -2.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -7.068 2.046 -3.161 1.00 0.00 H new ATOM 399 N CYS A 29 -1.495 4.083 -0.291 1.00 0.00 N ATOM 400 CA CYS A 29 -0.540 4.542 0.708 1.00 0.00 C ATOM 401 C CYS A 29 -1.218 5.342 1.815 1.00 0.00 C ATOM 402 O CYS A 29 -2.257 5.972 1.605 1.00 0.00 O ATOM 403 CB CYS A 29 0.562 5.373 0.053 1.00 0.00 C ATOM 404 SG CYS A 29 1.708 4.401 -0.980 1.00 0.00 S ATOM 0 H CYS A 29 -1.758 4.785 -0.983 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.095 3.658 1.164 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.103 6.147 -0.562 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.132 5.880 0.831 1.00 0.00 H new ATOM 409 N TYR A 30 -0.613 5.296 2.995 1.00 0.00 N ATOM 410 CA TYR A 30 -1.121 5.999 4.168 1.00 0.00 C ATOM 411 C TYR A 30 -0.436 7.353 4.307 1.00 0.00 C ATOM 412 O TYR A 30 0.278 7.602 5.281 1.00 0.00 O ATOM 413 CB TYR A 30 -0.884 5.172 5.433 1.00 0.00 C ATOM 414 CG TYR A 30 -1.667 3.878 5.497 1.00 0.00 C ATOM 415 CD1 TYR A 30 -2.320 3.365 4.381 1.00 0.00 C ATOM 416 CD2 TYR A 30 -1.752 3.169 6.685 1.00 0.00 C ATOM 417 CE1 TYR A 30 -3.029 2.189 4.450 1.00 0.00 C ATOM 418 CE2 TYR A 30 -2.462 1.991 6.767 1.00 0.00 C ATOM 419 CZ TYR A 30 -3.100 1.504 5.646 1.00 0.00 C ATOM 420 OH TYR A 30 -3.811 0.329 5.724 1.00 0.00 O ATOM 0 H TYR A 30 0.244 4.770 3.167 1.00 0.00 H new ATOM 0 HA TYR A 30 -2.193 6.150 4.040 1.00 0.00 H new ATOM 0 HB2 TYR A 30 0.179 4.942 5.507 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -1.140 5.779 6.301 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -2.269 3.900 3.444 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -1.252 3.548 7.564 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -3.528 1.803 3.573 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -2.518 1.453 7.702 1.00 0.00 H new ATOM 0 HH TYR A 30 -3.212 -0.399 5.992 1.00 0.00 H new ATOM 430 N LYS A 31 -0.652 8.216 3.318 1.00 0.00 N ATOM 431 CA LYS A 31 -0.055 9.553 3.311 1.00 0.00 C ATOM 432 C LYS A 31 -0.285 10.263 4.645 1.00 0.00 C ATOM 433 O LYS A 31 -1.462 10.510 4.991 1.00 0.00 O ATOM 434 CB LYS A 31 -0.632 10.396 2.170 1.00 0.00 C ATOM 435 CG LYS A 31 0.348 10.655 1.034 1.00 0.00 C ATOM 436 CD LYS A 31 0.544 12.145 0.792 1.00 0.00 C ATOM 437 CE LYS A 31 -0.557 12.721 -0.090 1.00 0.00 C ATOM 438 NZ LYS A 31 -1.021 14.051 0.393 1.00 0.00 N ATOM 439 OXT LYS A 31 0.714 10.561 5.332 1.00 0.00 O ATOM 0 H LYS A 31 -1.238 8.015 2.508 1.00 0.00 H new ATOM 0 HA LYS A 31 1.018 9.436 3.159 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.512 9.893 1.769 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.967 11.352 2.572 1.00 0.00 H new ATOM 0 HG2 LYS A 31 1.308 10.195 1.269 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.018 10.183 0.122 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.558 12.670 1.747 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.513 12.313 0.322 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.191 12.814 -1.112 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -1.400 12.030 -0.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.770 14.407 -0.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -1.395 13.958 1.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.223 14.718 0.393 1.00 0.00 H new TER 453 LYS A 31