USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=9 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+ -173:sc= 0 (180deg=-0.0448) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 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 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 62:sc= 0.285 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot -53:sc= 0.103 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 30:sc= -0.121 USER MOD Single : A 31 LYS NZ :NH3+ -153:sc= 0.231 (180deg=0.047) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.337 -11.895 -7.555 1.00 0.00 N ATOM 2 CA ALA A 1 0.474 -10.979 -8.356 1.00 0.00 C ATOM 3 C ALA A 1 -0.550 -10.250 -7.481 1.00 0.00 C ATOM 4 O ALA A 1 -0.856 -9.083 -7.726 1.00 0.00 O ATOM 5 CB ALA A 1 -0.235 -11.745 -9.467 1.00 0.00 C ATOM 0 H1 ALA A 1 2.091 -12.279 -8.160 1.00 0.00 H new ATOM 0 H2 ALA A 1 1.761 -11.369 -6.764 1.00 0.00 H new ATOM 0 H3 ALA A 1 0.761 -12.677 -7.182 1.00 0.00 H new ATOM 0 HA ALA A 1 1.126 -10.227 -8.801 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -0.860 -11.060 -10.040 1.00 0.00 H new ATOM 0 HB2 ALA A 1 0.505 -12.199 -10.126 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -0.858 -12.525 -9.030 1.00 0.00 H new ATOM 13 N ALA A 2 -1.081 -10.943 -6.468 1.00 0.00 N ATOM 14 CA ALA A 2 -2.074 -10.355 -5.570 1.00 0.00 C ATOM 15 C ALA A 2 -1.512 -9.142 -4.828 1.00 0.00 C ATOM 16 O ALA A 2 -0.303 -9.040 -4.606 1.00 0.00 O ATOM 17 CB ALA A 2 -2.579 -11.395 -4.580 1.00 0.00 C ATOM 0 H ALA A 2 -0.839 -11.910 -6.252 1.00 0.00 H new ATOM 0 HA ALA A 2 -2.910 -10.013 -6.180 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -3.317 -10.940 -3.919 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -3.038 -12.221 -5.123 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -1.744 -11.769 -3.988 1.00 0.00 H new ATOM 23 N CYS A 3 -2.403 -8.225 -4.448 1.00 0.00 N ATOM 24 CA CYS A 3 -2.006 -7.016 -3.736 1.00 0.00 C ATOM 25 C CYS A 3 -1.889 -7.279 -2.237 1.00 0.00 C ATOM 26 O CYS A 3 -2.891 -7.511 -1.557 1.00 0.00 O ATOM 27 CB CYS A 3 -3.023 -5.892 -3.982 1.00 0.00 C ATOM 28 SG CYS A 3 -2.360 -4.211 -3.755 1.00 0.00 S ATOM 0 H CYS A 3 -3.405 -8.300 -4.623 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.031 -6.710 -4.115 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.408 -5.983 -4.998 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.868 -6.030 -3.308 1.00 0.00 H new ATOM 33 N TYR A 4 -0.660 -7.226 -1.727 1.00 0.00 N ATOM 34 CA TYR A 4 -0.412 -7.441 -0.306 1.00 0.00 C ATOM 35 C TYR A 4 -0.199 -6.106 0.388 1.00 0.00 C ATOM 36 O TYR A 4 0.721 -5.368 0.045 1.00 0.00 O ATOM 37 CB TYR A 4 0.818 -8.326 -0.092 1.00 0.00 C ATOM 38 CG TYR A 4 0.489 -9.774 0.198 1.00 0.00 C ATOM 39 CD1 TYR A 4 -0.267 -10.531 -0.688 1.00 0.00 C ATOM 40 CD2 TYR A 4 0.946 -10.385 1.359 1.00 0.00 C ATOM 41 CE1 TYR A 4 -0.563 -11.855 -0.420 1.00 0.00 C ATOM 42 CE2 TYR A 4 0.655 -11.705 1.634 1.00 0.00 C ATOM 43 CZ TYR A 4 -0.098 -12.437 0.741 1.00 0.00 C ATOM 44 OH TYR A 4 -0.389 -13.755 1.011 1.00 0.00 O ATOM 0 H TYR A 4 0.178 -7.036 -2.277 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.281 -7.944 0.118 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.447 -8.278 -0.981 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.403 -7.924 0.735 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.629 -10.079 -1.600 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.540 -9.816 2.059 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -1.155 -12.430 -1.116 1.00 0.00 H new ATOM 0 HE2 TYR A 4 1.015 -12.162 2.544 1.00 0.00 H new ATOM 0 HH TYR A 4 0.014 -14.010 1.867 1.00 0.00 H new ATOM 54 N SER A 5 -1.048 -5.797 1.359 1.00 0.00 N ATOM 55 CA SER A 5 -0.936 -4.537 2.090 1.00 0.00 C ATOM 56 C SER A 5 0.394 -4.434 2.837 1.00 0.00 C ATOM 57 O SER A 5 0.867 -3.333 3.100 1.00 0.00 O ATOM 58 CB SER A 5 -2.097 -4.377 3.072 1.00 0.00 C ATOM 59 OG SER A 5 -2.211 -5.510 3.914 1.00 0.00 O ATOM 0 H SER A 5 -1.818 -6.395 1.659 1.00 0.00 H new ATOM 0 HA SER A 5 -0.976 -3.733 1.355 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.945 -3.484 3.678 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.027 -4.234 2.521 1.00 0.00 H new ATOM 0 HG SER A 5 -2.959 -5.383 4.534 1.00 0.00 H new ATOM 65 N SER A 6 1.007 -5.576 3.159 1.00 0.00 N ATOM 66 CA SER A 6 2.294 -5.574 3.852 1.00 0.00 C ATOM 67 C SER A 6 3.408 -5.231 2.869 1.00 0.00 C ATOM 68 O SER A 6 4.314 -4.452 3.181 1.00 0.00 O ATOM 69 CB SER A 6 2.563 -6.932 4.507 1.00 0.00 C ATOM 70 OG SER A 6 2.071 -6.963 5.837 1.00 0.00 O ATOM 0 H SER A 6 0.636 -6.504 2.953 1.00 0.00 H new ATOM 0 HA SER A 6 2.265 -4.820 4.638 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.090 -7.721 3.922 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.634 -7.133 4.507 1.00 0.00 H new ATOM 0 HG SER A 6 2.253 -7.841 6.233 1.00 0.00 H new ATOM 76 N ASP A 7 3.316 -5.802 1.669 1.00 0.00 N ATOM 77 CA ASP A 7 4.296 -5.554 0.617 1.00 0.00 C ATOM 78 C ASP A 7 4.084 -4.179 0.017 1.00 0.00 C ATOM 79 O ASP A 7 5.035 -3.421 -0.189 1.00 0.00 O ATOM 80 CB ASP A 7 4.172 -6.615 -0.476 1.00 0.00 C ATOM 81 CG ASP A 7 5.517 -7.133 -0.945 1.00 0.00 C ATOM 82 OD1 ASP A 7 6.263 -6.358 -1.583 1.00 0.00 O ATOM 83 OD2 ASP A 7 5.826 -8.314 -0.679 1.00 0.00 O ATOM 0 H ASP A 7 2.568 -6.442 1.402 1.00 0.00 H new ATOM 0 HA ASP A 7 5.294 -5.602 1.053 1.00 0.00 H new ATOM 0 HB2 ASP A 7 3.577 -7.448 -0.102 1.00 0.00 H new ATOM 0 HB3 ASP A 7 3.633 -6.195 -1.325 1.00 0.00 H new ATOM 88 N CYS A 8 2.825 -3.861 -0.248 1.00 0.00 N ATOM 89 CA CYS A 8 2.458 -2.588 -0.804 1.00 0.00 C ATOM 90 C CYS A 8 2.768 -1.471 0.183 1.00 0.00 C ATOM 91 O CYS A 8 3.185 -0.382 -0.213 1.00 0.00 O ATOM 92 CB CYS A 8 0.987 -2.620 -1.161 1.00 0.00 C ATOM 93 SG CYS A 8 0.587 -1.680 -2.666 1.00 0.00 S ATOM 0 H CYS A 8 2.037 -4.486 -0.080 1.00 0.00 H new ATOM 0 HA CYS A 8 3.037 -2.392 -1.707 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.676 -3.656 -1.295 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.410 -2.220 -0.328 1.00 0.00 H new ATOM 98 N ARG A 9 2.602 -1.760 1.478 1.00 0.00 N ATOM 99 CA ARG A 9 2.913 -0.794 2.511 1.00 0.00 C ATOM 100 C ARG A 9 4.380 -0.404 2.403 1.00 0.00 C ATOM 101 O ARG A 9 4.722 0.778 2.461 1.00 0.00 O ATOM 102 CB ARG A 9 2.636 -1.360 3.900 1.00 0.00 C ATOM 103 CG ARG A 9 3.184 -0.482 5.001 1.00 0.00 C ATOM 104 CD ARG A 9 3.488 -1.275 6.261 1.00 0.00 C ATOM 105 NE ARG A 9 4.742 -0.857 6.888 1.00 0.00 N ATOM 106 CZ ARG A 9 5.208 -1.361 8.032 1.00 0.00 C ATOM 107 NH1 ARG A 9 4.527 -2.302 8.683 1.00 0.00 N ATOM 108 NH2 ARG A 9 6.361 -0.924 8.526 1.00 0.00 N ATOM 0 H ARG A 9 2.255 -2.654 1.825 1.00 0.00 H new ATOM 0 HA ARG A 9 2.278 0.081 2.370 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.561 -1.477 4.034 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.077 -2.354 3.979 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.092 0.010 4.654 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.464 0.303 5.231 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.670 -1.153 6.971 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.542 -2.336 6.016 1.00 0.00 H new ATOM 0 HE ARG A 9 5.294 -0.136 6.422 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.642 -2.643 8.308 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.890 -2.682 9.557 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.888 -0.205 8.031 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.719 -1.308 9.400 1.00 0.00 H new ATOM 122 N VAL A 10 5.249 -1.413 2.219 1.00 0.00 N ATOM 123 CA VAL A 10 6.677 -1.157 2.072 1.00 0.00 C ATOM 124 C VAL A 10 6.916 -0.248 0.869 1.00 0.00 C ATOM 125 O VAL A 10 7.783 0.629 0.906 1.00 0.00 O ATOM 126 CB VAL A 10 7.485 -2.462 1.903 1.00 0.00 C ATOM 127 CG1 VAL A 10 8.971 -2.162 1.741 1.00 0.00 C ATOM 128 CG2 VAL A 10 7.250 -3.400 3.079 1.00 0.00 C ATOM 0 H VAL A 10 4.985 -2.397 2.170 1.00 0.00 H new ATOM 0 HA VAL A 10 7.020 -0.670 2.985 1.00 0.00 H new ATOM 0 HB VAL A 10 7.138 -2.959 0.997 1.00 0.00 H new ATOM 0 HG11 VAL A 10 9.520 -3.096 1.624 1.00 0.00 H new ATOM 0 HG12 VAL A 10 9.122 -1.539 0.860 1.00 0.00 H new ATOM 0 HG13 VAL A 10 9.334 -1.636 2.624 1.00 0.00 H new ATOM 0 HG21 VAL A 10 7.829 -4.312 2.938 1.00 0.00 H new ATOM 0 HG22 VAL A 10 7.562 -2.911 4.002 1.00 0.00 H new ATOM 0 HG23 VAL A 10 6.191 -3.649 3.140 1.00 0.00 H new ATOM 138 N LYS A 11 6.121 -0.447 -0.186 1.00 0.00 N ATOM 139 CA LYS A 11 6.224 0.371 -1.387 1.00 0.00 C ATOM 140 C LYS A 11 5.855 1.819 -1.080 1.00 0.00 C ATOM 141 O LYS A 11 6.423 2.744 -1.658 1.00 0.00 O ATOM 142 CB LYS A 11 5.324 -0.174 -2.497 1.00 0.00 C ATOM 143 CG LYS A 11 5.660 -1.594 -2.926 1.00 0.00 C ATOM 144 CD LYS A 11 4.742 -2.068 -4.043 1.00 0.00 C ATOM 145 CE LYS A 11 5.512 -2.817 -5.119 1.00 0.00 C ATOM 146 NZ LYS A 11 6.115 -4.082 -4.605 1.00 0.00 N ATOM 0 H LYS A 11 5.401 -1.168 -0.228 1.00 0.00 H new ATOM 0 HA LYS A 11 7.258 0.335 -1.731 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.288 -0.143 -2.159 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.396 0.483 -3.364 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.696 -1.639 -3.261 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.572 -2.265 -2.071 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.969 -2.716 -3.630 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.235 -1.211 -4.487 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.843 -3.046 -5.949 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.300 -2.175 -5.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.630 -4.558 -5.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.774 -3.863 -3.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.362 -4.707 -4.253 1.00 0.00 H new ATOM 160 N CYS A 12 4.922 2.013 -0.147 1.00 0.00 N ATOM 161 CA CYS A 12 4.512 3.359 0.245 1.00 0.00 C ATOM 162 C CYS A 12 5.582 3.980 1.135 1.00 0.00 C ATOM 163 O CYS A 12 5.970 5.131 0.943 1.00 0.00 O ATOM 164 CB CYS A 12 3.166 3.350 0.979 1.00 0.00 C ATOM 165 SG CYS A 12 1.740 2.835 -0.036 1.00 0.00 S ATOM 0 H CYS A 12 4.440 1.261 0.347 1.00 0.00 H new ATOM 0 HA CYS A 12 4.392 3.952 -0.662 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.242 2.683 1.838 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.974 4.350 1.368 1.00 0.00 H new ATOM 170 N VAL A 13 6.074 3.200 2.098 1.00 0.00 N ATOM 171 CA VAL A 13 7.114 3.666 3.009 1.00 0.00 C ATOM 172 C VAL A 13 8.366 4.078 2.230 1.00 0.00 C ATOM 173 O VAL A 13 9.054 5.028 2.602 1.00 0.00 O ATOM 174 CB VAL A 13 7.474 2.577 4.043 1.00 0.00 C ATOM 175 CG1 VAL A 13 8.664 3.003 4.893 1.00 0.00 C ATOM 176 CG2 VAL A 13 6.271 2.254 4.918 1.00 0.00 C ATOM 0 H VAL A 13 5.767 2.242 2.266 1.00 0.00 H new ATOM 0 HA VAL A 13 6.726 4.534 3.542 1.00 0.00 H new ATOM 0 HB VAL A 13 7.757 1.674 3.502 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.897 2.218 5.613 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.528 3.173 4.250 1.00 0.00 H new ATOM 0 HG13 VAL A 13 8.420 3.923 5.425 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.543 1.485 5.641 1.00 0.00 H new ATOM 0 HG22 VAL A 13 5.954 3.153 5.447 1.00 0.00 H new ATOM 0 HG23 VAL A 13 5.454 1.893 4.294 1.00 0.00 H new ATOM 186 N ALA A 14 8.645 3.358 1.142 1.00 0.00 N ATOM 187 CA ALA A 14 9.801 3.642 0.298 1.00 0.00 C ATOM 188 C ALA A 14 9.513 4.762 -0.706 1.00 0.00 C ATOM 189 O ALA A 14 10.438 5.418 -1.187 1.00 0.00 O ATOM 190 CB ALA A 14 10.233 2.391 -0.441 1.00 0.00 C ATOM 0 H ALA A 14 8.081 2.570 0.825 1.00 0.00 H new ATOM 0 HA ALA A 14 10.606 3.976 0.952 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.096 2.618 -1.067 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.500 1.617 0.279 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.414 2.037 -1.067 1.00 0.00 H new ATOM 196 N MET A 15 8.233 4.979 -1.024 1.00 0.00 N ATOM 197 CA MET A 15 7.851 6.021 -1.975 1.00 0.00 C ATOM 198 C MET A 15 7.509 7.330 -1.260 1.00 0.00 C ATOM 199 O MET A 15 6.916 8.233 -1.853 1.00 0.00 O ATOM 200 CB MET A 15 6.653 5.570 -2.820 1.00 0.00 C ATOM 201 CG MET A 15 7.009 4.556 -3.892 1.00 0.00 C ATOM 202 SD MET A 15 5.549 3.838 -4.672 1.00 0.00 S ATOM 203 CE MET A 15 6.303 2.844 -5.958 1.00 0.00 C ATOM 0 H MET A 15 7.451 4.450 -0.639 1.00 0.00 H new ATOM 0 HA MET A 15 8.706 6.195 -2.628 1.00 0.00 H new ATOM 0 HB2 MET A 15 5.897 5.140 -2.163 1.00 0.00 H new ATOM 0 HB3 MET A 15 6.204 6.443 -3.293 1.00 0.00 H new ATOM 0 HG2 MET A 15 7.625 5.036 -4.652 1.00 0.00 H new ATOM 0 HG3 MET A 15 7.610 3.761 -3.451 1.00 0.00 H new ATOM 0 HE1 MET A 15 5.525 2.336 -6.528 1.00 0.00 H new ATOM 0 HE2 MET A 15 6.880 3.486 -6.623 1.00 0.00 H new ATOM 0 HE3 MET A 15 6.963 2.104 -5.506 1.00 0.00 H new ATOM 213 N GLY A 16 7.899 7.437 0.014 1.00 0.00 N ATOM 214 CA GLY A 16 7.638 8.649 0.775 1.00 0.00 C ATOM 215 C GLY A 16 6.277 8.654 1.451 1.00 0.00 C ATOM 216 O GLY A 16 5.492 9.588 1.270 1.00 0.00 O ATOM 0 H GLY A 16 8.390 6.706 0.529 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.413 8.768 1.533 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.708 9.510 0.110 1.00 0.00 H new ATOM 220 N PHE A 17 6.002 7.616 2.240 1.00 0.00 N ATOM 221 CA PHE A 17 4.732 7.502 2.956 1.00 0.00 C ATOM 222 C PHE A 17 4.945 6.835 4.319 1.00 0.00 C ATOM 223 O PHE A 17 6.055 6.396 4.634 1.00 0.00 O ATOM 224 CB PHE A 17 3.716 6.700 2.132 1.00 0.00 C ATOM 225 CG PHE A 17 3.320 7.354 0.838 1.00 0.00 C ATOM 226 CD1 PHE A 17 2.253 8.227 0.796 1.00 0.00 C ATOM 227 CD2 PHE A 17 4.011 7.090 -0.332 1.00 0.00 C ATOM 228 CE1 PHE A 17 1.874 8.830 -0.388 1.00 0.00 C ATOM 229 CE2 PHE A 17 3.640 7.687 -1.523 1.00 0.00 C ATOM 230 CZ PHE A 17 2.571 8.560 -1.551 1.00 0.00 C ATOM 0 H PHE A 17 6.644 6.840 2.400 1.00 0.00 H new ATOM 0 HA PHE A 17 4.338 8.506 3.112 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.135 5.717 1.916 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.822 6.540 2.734 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.706 8.442 1.702 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.850 6.410 -0.315 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.035 9.510 -0.405 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.186 7.471 -2.430 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.280 9.031 -2.479 1.00 0.00 H new ATOM 240 N SER A 18 3.885 6.764 5.126 1.00 0.00 N ATOM 241 CA SER A 18 3.970 6.150 6.454 1.00 0.00 C ATOM 242 C SER A 18 3.245 4.799 6.518 1.00 0.00 C ATOM 243 O SER A 18 3.231 4.151 7.566 1.00 0.00 O ATOM 244 CB SER A 18 3.405 7.096 7.518 1.00 0.00 C ATOM 245 OG SER A 18 4.427 7.562 8.382 1.00 0.00 O ATOM 0 H SER A 18 2.961 7.122 4.885 1.00 0.00 H new ATOM 0 HA SER A 18 5.026 5.967 6.653 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.919 7.943 7.034 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.641 6.580 8.099 1.00 0.00 H new ATOM 0 HG SER A 18 4.040 8.165 9.051 1.00 0.00 H new ATOM 251 N SER A 19 2.654 4.377 5.398 1.00 0.00 N ATOM 252 CA SER A 19 1.935 3.102 5.334 1.00 0.00 C ATOM 253 C SER A 19 1.297 2.892 3.964 1.00 0.00 C ATOM 254 O SER A 19 1.323 3.780 3.112 1.00 0.00 O ATOM 255 CB SER A 19 0.847 3.034 6.416 1.00 0.00 C ATOM 256 OG SER A 19 1.211 2.132 7.445 1.00 0.00 O ATOM 0 H SER A 19 2.659 4.900 4.522 1.00 0.00 H new ATOM 0 HA SER A 19 2.665 2.311 5.506 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.686 4.026 6.837 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.096 2.720 5.969 1.00 0.00 H new ATOM 0 HG SER A 19 2.035 2.442 7.875 1.00 0.00 H new ATOM 262 N GLY A 20 0.717 1.710 3.767 1.00 0.00 N ATOM 263 CA GLY A 20 0.063 1.397 2.513 1.00 0.00 C ATOM 264 C GLY A 20 -0.728 0.106 2.601 1.00 0.00 C ATOM 265 O GLY A 20 -0.299 -0.836 3.266 1.00 0.00 O ATOM 0 H GLY A 20 0.690 0.962 4.460 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.603 2.214 2.236 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.810 1.313 1.724 1.00 0.00 H new ATOM 269 N LYS A 21 -1.889 0.056 1.950 1.00 0.00 N ATOM 270 CA LYS A 21 -2.720 -1.139 1.992 1.00 0.00 C ATOM 271 C LYS A 21 -3.081 -1.634 0.609 1.00 0.00 C ATOM 272 O LYS A 21 -2.688 -1.066 -0.405 1.00 0.00 O ATOM 273 CB LYS A 21 -4.009 -0.886 2.772 1.00 0.00 C ATOM 274 CG LYS A 21 -3.777 -0.443 4.193 1.00 0.00 C ATOM 275 CD LYS A 21 -3.588 -1.626 5.132 1.00 0.00 C ATOM 276 CE LYS A 21 -4.812 -1.847 6.009 1.00 0.00 C ATOM 277 NZ LYS A 21 -4.449 -2.091 7.434 1.00 0.00 N ATOM 0 H LYS A 21 -2.270 0.822 1.394 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.127 -1.903 2.494 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.594 -0.126 2.254 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -4.606 -1.798 2.777 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.896 0.198 4.234 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.623 0.156 4.529 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.390 -2.526 4.549 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.715 -1.456 5.762 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.464 -0.975 5.946 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -5.379 -2.697 5.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -5.314 -2.236 7.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.849 -2.938 7.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.930 -1.270 7.806 1.00 0.00 H new ATOM 291 N CYS A 22 -3.847 -2.706 0.608 1.00 0.00 N ATOM 292 CA CYS A 22 -4.311 -3.344 -0.610 1.00 0.00 C ATOM 293 C CYS A 22 -5.761 -3.793 -0.457 1.00 0.00 C ATOM 294 O CYS A 22 -6.119 -4.442 0.528 1.00 0.00 O ATOM 295 CB CYS A 22 -3.425 -4.542 -0.916 1.00 0.00 C ATOM 296 SG CYS A 22 -1.873 -4.128 -1.783 1.00 0.00 S ATOM 0 H CYS A 22 -4.169 -3.164 1.461 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.257 -2.630 -1.431 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.181 -5.047 0.019 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.989 -5.250 -1.523 1.00 0.00 H new ATOM 301 N ILE A 23 -6.590 -3.439 -1.433 1.00 0.00 N ATOM 302 CA ILE A 23 -7.993 -3.790 -1.423 1.00 0.00 C ATOM 303 C ILE A 23 -8.290 -4.766 -2.575 1.00 0.00 C ATOM 304 O ILE A 23 -7.411 -5.547 -2.946 1.00 0.00 O ATOM 305 CB ILE A 23 -8.832 -2.492 -1.512 1.00 0.00 C ATOM 306 CG1 ILE A 23 -10.232 -2.712 -0.949 1.00 0.00 C ATOM 307 CG2 ILE A 23 -8.878 -1.944 -2.933 1.00 0.00 C ATOM 308 CD1 ILE A 23 -10.412 -2.125 0.433 1.00 0.00 C ATOM 0 H ILE A 23 -6.302 -2.901 -2.250 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.261 -4.299 -0.497 1.00 0.00 H new ATOM 0 HB ILE A 23 -8.340 -1.737 -0.899 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -10.963 -2.268 -1.624 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -10.439 -3.781 -0.913 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -9.476 -1.033 -2.952 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.866 -1.720 -3.270 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.325 -2.686 -3.595 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -11.428 -2.314 0.779 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.703 -2.587 1.120 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -10.235 -1.050 0.398 1.00 0.00 H new ATOM 320 N ASN A 24 -9.505 -4.733 -3.137 1.00 0.00 N ATOM 321 CA ASN A 24 -9.875 -5.616 -4.239 1.00 0.00 C ATOM 322 C ASN A 24 -8.727 -5.785 -5.232 1.00 0.00 C ATOM 323 O ASN A 24 -8.391 -6.899 -5.634 1.00 0.00 O ATOM 324 CB ASN A 24 -11.093 -5.059 -4.974 1.00 0.00 C ATOM 325 CG ASN A 24 -12.307 -5.960 -4.856 1.00 0.00 C ATOM 326 OD1 ASN A 24 -12.396 -6.994 -5.520 1.00 0.00 O ATOM 327 ND2 ASN A 24 -13.251 -5.575 -4.006 1.00 0.00 N ATOM 0 H ASN A 24 -10.248 -4.100 -2.842 1.00 0.00 H new ATOM 0 HA ASN A 24 -10.111 -6.591 -3.812 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -11.335 -4.074 -4.574 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.847 -4.923 -6.027 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -14.089 -6.143 -3.884 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -13.138 -4.711 -3.475 1.00 0.00 H new ATOM 334 N SER A 25 -8.130 -4.660 -5.609 1.00 0.00 N ATOM 335 CA SER A 25 -7.013 -4.632 -6.540 1.00 0.00 C ATOM 336 C SER A 25 -6.459 -3.210 -6.640 1.00 0.00 C ATOM 337 O SER A 25 -6.087 -2.742 -7.717 1.00 0.00 O ATOM 338 CB SER A 25 -7.446 -5.140 -7.924 1.00 0.00 C ATOM 339 OG SER A 25 -6.325 -5.444 -8.734 1.00 0.00 O ATOM 0 H SER A 25 -8.410 -3.738 -5.274 1.00 0.00 H new ATOM 0 HA SER A 25 -6.230 -5.293 -6.169 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.067 -6.029 -7.810 1.00 0.00 H new ATOM 0 HB3 SER A 25 -8.059 -4.384 -8.416 1.00 0.00 H new ATOM 0 HG SER A 25 -5.725 -4.670 -8.767 1.00 0.00 H new ATOM 345 N LYS A 26 -6.422 -2.529 -5.494 1.00 0.00 N ATOM 346 CA LYS A 26 -5.930 -1.160 -5.418 1.00 0.00 C ATOM 347 C LYS A 26 -5.144 -0.947 -4.132 1.00 0.00 C ATOM 348 O LYS A 26 -5.467 -1.521 -3.090 1.00 0.00 O ATOM 349 CB LYS A 26 -7.093 -0.165 -5.485 1.00 0.00 C ATOM 350 CG LYS A 26 -7.766 -0.088 -6.849 1.00 0.00 C ATOM 351 CD LYS A 26 -9.260 0.174 -6.723 1.00 0.00 C ATOM 352 CE LYS A 26 -10.061 -1.122 -6.726 1.00 0.00 C ATOM 353 NZ LYS A 26 -11.520 -0.879 -6.915 1.00 0.00 N ATOM 0 H LYS A 26 -6.731 -2.911 -4.600 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.271 -0.989 -6.269 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.838 -0.442 -4.739 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.726 0.826 -5.216 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.305 0.705 -7.438 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.604 -1.021 -7.388 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.457 0.722 -5.801 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.589 0.807 -7.547 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.696 -1.771 -7.522 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.901 -1.649 -5.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -12.027 -1.787 -6.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -11.875 -0.281 -6.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -11.677 -0.399 -7.824 1.00 0.00 H new ATOM 367 N CYS A 27 -4.110 -0.120 -4.213 1.00 0.00 N ATOM 368 CA CYS A 27 -3.261 0.178 -3.074 1.00 0.00 C ATOM 369 C CYS A 27 -3.449 1.607 -2.607 1.00 0.00 C ATOM 370 O CYS A 27 -3.459 2.544 -3.408 1.00 0.00 O ATOM 371 CB CYS A 27 -1.803 -0.038 -3.453 1.00 0.00 C ATOM 372 SG CYS A 27 -0.672 -0.223 -2.040 1.00 0.00 S ATOM 0 H CYS A 27 -3.839 0.361 -5.071 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.540 -0.491 -2.260 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.732 -0.929 -4.077 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.470 0.804 -4.060 1.00 0.00 H new ATOM 377 N LYS A 28 -3.573 1.764 -1.304 1.00 0.00 N ATOM 378 CA LYS A 28 -3.731 3.078 -0.707 1.00 0.00 C ATOM 379 C LYS A 28 -2.524 3.390 0.158 1.00 0.00 C ATOM 380 O LYS A 28 -2.200 2.629 1.065 1.00 0.00 O ATOM 381 CB LYS A 28 -5.009 3.162 0.129 1.00 0.00 C ATOM 382 CG LYS A 28 -5.432 1.850 0.780 1.00 0.00 C ATOM 383 CD LYS A 28 -6.186 0.955 -0.196 1.00 0.00 C ATOM 384 CE LYS A 28 -7.670 0.877 0.142 1.00 0.00 C ATOM 385 NZ LYS A 28 -8.360 2.188 -0.033 1.00 0.00 N ATOM 0 H LYS A 28 -3.567 0.995 -0.634 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.809 3.811 -1.510 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.868 3.910 0.909 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.821 3.514 -0.507 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.550 1.325 1.148 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -6.063 2.059 1.644 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.063 1.337 -1.209 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.756 -0.046 -0.178 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.146 0.131 -0.494 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.789 0.541 1.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.366 2.086 0.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.924 2.896 0.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.271 2.498 -1.022 1.00 0.00 H new ATOM 399 N CYS A 29 -1.864 4.509 -0.118 1.00 0.00 N ATOM 400 CA CYS A 29 -0.692 4.900 0.658 1.00 0.00 C ATOM 401 C CYS A 29 -1.100 5.833 1.786 1.00 0.00 C ATOM 402 O CYS A 29 -2.016 6.645 1.639 1.00 0.00 O ATOM 403 CB CYS A 29 0.368 5.572 -0.215 1.00 0.00 C ATOM 404 SG CYS A 29 1.362 4.431 -1.240 1.00 0.00 S ATOM 0 H CYS A 29 -2.116 5.156 -0.865 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.255 3.993 1.075 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.125 6.290 -0.871 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.041 6.138 0.429 1.00 0.00 H new ATOM 409 N TYR A 30 -0.428 5.688 2.915 1.00 0.00 N ATOM 410 CA TYR A 30 -0.723 6.486 4.092 1.00 0.00 C ATOM 411 C TYR A 30 0.456 7.355 4.491 1.00 0.00 C ATOM 412 O TYR A 30 1.188 7.056 5.434 1.00 0.00 O ATOM 413 CB TYR A 30 -1.147 5.578 5.231 1.00 0.00 C ATOM 414 CG TYR A 30 -2.408 4.831 4.904 1.00 0.00 C ATOM 415 CD1 TYR A 30 -3.602 5.514 4.744 1.00 0.00 C ATOM 416 CD2 TYR A 30 -2.410 3.456 4.745 1.00 0.00 C ATOM 417 CE1 TYR A 30 -4.768 4.845 4.437 1.00 0.00 C ATOM 418 CE2 TYR A 30 -3.564 2.781 4.438 1.00 0.00 C ATOM 419 CZ TYR A 30 -4.747 3.476 4.286 1.00 0.00 C ATOM 420 OH TYR A 30 -5.909 2.802 3.979 1.00 0.00 O ATOM 0 H TYR A 30 0.332 5.019 3.041 1.00 0.00 H new ATOM 0 HA TYR A 30 -1.545 7.161 3.854 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -0.349 4.868 5.447 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -1.299 6.171 6.133 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -3.620 6.587 4.862 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -1.488 2.906 4.865 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -5.692 5.391 4.316 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -3.547 1.708 4.315 1.00 0.00 H new ATOM 0 HH TYR A 30 -6.497 3.386 3.456 1.00 0.00 H new ATOM 430 N LYS A 31 0.612 8.437 3.748 1.00 0.00 N ATOM 431 CA LYS A 31 1.689 9.409 3.978 1.00 0.00 C ATOM 432 C LYS A 31 1.709 9.895 5.429 1.00 0.00 C ATOM 433 O LYS A 31 2.805 9.912 6.024 1.00 0.00 O ATOM 434 CB LYS A 31 1.544 10.610 3.035 1.00 0.00 C ATOM 435 CG LYS A 31 0.156 11.238 3.046 1.00 0.00 C ATOM 436 CD LYS A 31 0.165 12.609 3.707 1.00 0.00 C ATOM 437 CE LYS A 31 -1.204 12.970 4.268 1.00 0.00 C ATOM 438 NZ LYS A 31 -1.283 12.756 5.741 1.00 0.00 N ATOM 439 OXT LYS A 31 0.632 10.262 5.951 1.00 0.00 O ATOM 0 H LYS A 31 0.001 8.674 2.967 1.00 0.00 H new ATOM 0 HA LYS A 31 2.632 8.901 3.773 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.277 11.368 3.312 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.781 10.293 2.019 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -0.211 11.329 2.024 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.536 10.583 3.575 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.903 12.622 4.509 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.471 13.362 2.981 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.424 14.013 4.042 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -1.967 12.369 3.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -2.269 12.563 6.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.686 11.947 6.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.949 13.609 6.234 1.00 0.00 H new TER 453 LYS A 31