USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 228 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 96 THR OG1 : rot 180:sc= -0.571 USER MOD Single : A 98 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 99 SER OG : rot -64:sc= 0.564 USER MOD Single : A 101 LYS NZ :NH3+ 138:sc= -0.308 (180deg=-2.49!) USER MOD Single : A 113 SER OG : rot 180:sc= 0 USER MOD Single : A 115 TYR OH : rot 180:sc= 0 USER MOD Single : A 121 SER OG : rot 180:sc= 0 USER MOD Single : A 124 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 93 1.323 -0.006 0.040 1.00 25.33 N ATOM 2 CA CYS A 93 2.096 0.000 -1.196 1.00 73.22 C ATOM 3 C CYS A 93 1.251 -0.493 -2.367 1.00 60.35 C ATOM 4 O CYS A 93 1.105 0.197 -3.376 1.00 12.50 O ATOM 5 CB CYS A 93 3.342 -0.875 -1.048 1.00 41.00 C ATOM 6 SG CYS A 93 4.748 -0.348 -2.080 1.00 14.40 S ATOM 0 HA CYS A 93 2.403 1.026 -1.398 1.00 73.22 H new ATOM 0 HB2 CYS A 93 3.652 -0.874 -0.003 1.00 41.00 H new ATOM 0 HB3 CYS A 93 3.083 -1.903 -1.303 1.00 41.00 H new ATOM 11 N VAL A 94 0.697 -1.693 -2.226 1.00 74.22 N ATOM 12 CA VAL A 94 -0.135 -2.279 -3.271 1.00 63.00 C ATOM 13 C VAL A 94 -1.573 -2.453 -2.796 1.00 40.43 C ATOM 14 O VAL A 94 -1.866 -2.315 -1.609 1.00 74.01 O ATOM 15 CB VAL A 94 0.413 -3.645 -3.724 1.00 62.40 C ATOM 16 CG1 VAL A 94 -0.309 -4.775 -3.006 1.00 75.24 C ATOM 17 CG2 VAL A 94 0.289 -3.795 -5.233 1.00 33.23 C ATOM 0 H VAL A 94 0.809 -2.279 -1.398 1.00 74.22 H new ATOM 0 HA VAL A 94 -0.115 -1.590 -4.115 1.00 63.00 H new ATOM 0 HB VAL A 94 1.470 -3.698 -3.463 1.00 62.40 H new ATOM 0 HG11 VAL A 94 0.092 -5.732 -3.339 1.00 75.24 H new ATOM 0 HG12 VAL A 94 -0.163 -4.675 -1.931 1.00 75.24 H new ATOM 0 HG13 VAL A 94 -1.374 -4.729 -3.233 1.00 75.24 H new ATOM 0 HG21 VAL A 94 0.681 -4.766 -5.536 1.00 33.23 H new ATOM 0 HG22 VAL A 94 -0.760 -3.721 -5.521 1.00 33.23 H new ATOM 0 HG23 VAL A 94 0.857 -3.005 -5.725 1.00 33.23 H new ATOM 27 N ALA A 95 -2.467 -2.756 -3.732 1.00 24.00 N ATOM 28 CA ALA A 95 -3.875 -2.951 -3.409 1.00 65.11 C ATOM 29 C ALA A 95 -4.072 -4.189 -2.540 1.00 52.25 C ATOM 30 O ALA A 95 -4.217 -4.089 -1.322 1.00 3.35 O ATOM 31 CB ALA A 95 -4.698 -3.062 -4.684 1.00 0.42 C ATOM 0 H ALA A 95 -2.241 -2.872 -4.720 1.00 24.00 H new ATOM 0 HA ALA A 95 -4.217 -2.084 -2.843 1.00 65.11 H new ATOM 0 HB1 ALA A 95 -5.748 -3.207 -4.428 1.00 0.42 H new ATOM 0 HB2 ALA A 95 -4.590 -2.148 -5.267 1.00 0.42 H new ATOM 0 HB3 ALA A 95 -4.347 -3.911 -5.271 1.00 0.42 H new ATOM 37 N THR A 96 -4.078 -5.357 -3.175 1.00 54.13 N ATOM 38 CA THR A 96 -4.260 -6.614 -2.461 1.00 33.12 C ATOM 39 C THR A 96 -4.251 -7.798 -3.421 1.00 30.34 C ATOM 40 O THR A 96 -5.033 -7.846 -4.370 1.00 33.00 O ATOM 41 CB THR A 96 -5.580 -6.623 -1.666 1.00 5.43 C ATOM 42 OG1 THR A 96 -6.424 -5.553 -2.106 1.00 60.43 O ATOM 43 CG2 THR A 96 -5.313 -6.484 -0.174 1.00 54.23 C ATOM 0 H THR A 96 -3.959 -5.458 -4.183 1.00 54.13 H new ATOM 0 HA THR A 96 -3.425 -6.706 -1.766 1.00 33.12 H new ATOM 0 HB THR A 96 -6.079 -7.576 -1.843 1.00 5.43 H new ATOM 0 HG1 THR A 96 -7.261 -5.566 -1.597 1.00 60.43 H new ATOM 0 HG21 THR A 96 -6.259 -6.493 0.367 1.00 54.23 H new ATOM 0 HG22 THR A 96 -4.694 -7.315 0.164 1.00 54.23 H new ATOM 0 HG23 THR A 96 -4.795 -5.544 0.017 1.00 54.23 H new ATOM 51 N ARG A 97 -3.362 -8.753 -3.167 1.00 3.22 N ATOM 52 CA ARG A 97 -3.251 -9.937 -4.009 1.00 61.45 C ATOM 53 C ARG A 97 -3.150 -9.550 -5.482 1.00 13.31 C ATOM 54 O ARG A 97 -3.709 -10.219 -6.350 1.00 31.14 O ATOM 55 CB ARG A 97 -4.454 -10.857 -3.794 1.00 54.12 C ATOM 56 CG ARG A 97 -4.201 -12.298 -4.206 1.00 30.05 C ATOM 57 CD ARG A 97 -5.379 -12.872 -4.977 1.00 20.52 C ATOM 58 NE ARG A 97 -5.698 -12.078 -6.160 1.00 33.00 N ATOM 59 CZ ARG A 97 -6.659 -12.395 -7.021 1.00 22.31 C ATOM 60 NH1 ARG A 97 -7.390 -13.485 -6.831 1.00 54.42 N ATOM 61 NH2 ARG A 97 -6.889 -11.622 -8.074 1.00 53.12 N ATOM 0 H ARG A 97 -2.708 -8.729 -2.384 1.00 3.22 H new ATOM 0 HA ARG A 97 -2.341 -10.468 -3.727 1.00 61.45 H new ATOM 0 HB2 ARG A 97 -4.735 -10.833 -2.741 1.00 54.12 H new ATOM 0 HB3 ARG A 97 -5.302 -10.470 -4.359 1.00 54.12 H new ATOM 0 HG2 ARG A 97 -3.303 -12.349 -4.821 1.00 30.05 H new ATOM 0 HG3 ARG A 97 -4.015 -12.904 -3.319 1.00 30.05 H new ATOM 0 HD2 ARG A 97 -5.152 -13.895 -5.277 1.00 20.52 H new ATOM 0 HD3 ARG A 97 -6.251 -12.918 -4.325 1.00 20.52 H new ATOM 0 HE ARG A 97 -5.153 -11.234 -6.335 1.00 33.00 H new ATOM 0 HH11 ARG A 97 -7.215 -14.082 -6.023 1.00 54.42 H new ATOM 0 HH12 ARG A 97 -8.127 -13.726 -7.493 1.00 54.42 H new ATOM 0 HH21 ARG A 97 -6.328 -10.783 -8.223 1.00 53.12 H new ATOM 0 HH22 ARG A 97 -7.627 -11.866 -8.734 1.00 53.12 H new ATOM 75 N ASN A 98 -2.434 -8.464 -5.755 1.00 13.20 N ATOM 76 CA ASN A 98 -2.261 -7.986 -7.122 1.00 74.21 C ATOM 77 C ASN A 98 -0.789 -7.999 -7.521 1.00 22.52 C ATOM 78 O ASN A 98 -0.376 -8.773 -8.385 1.00 21.35 O ATOM 79 CB ASN A 98 -2.827 -6.572 -7.266 1.00 34.02 C ATOM 80 CG ASN A 98 -4.118 -6.544 -8.061 1.00 51.05 C ATOM 81 OD1 ASN A 98 -4.105 -6.621 -9.290 1.00 42.11 O ATOM 82 ND2 ASN A 98 -5.242 -6.433 -7.362 1.00 63.23 N ATOM 0 H ASN A 98 -1.964 -7.899 -5.048 1.00 13.20 H new ATOM 0 HA ASN A 98 -2.805 -8.657 -7.786 1.00 74.21 H new ATOM 0 HB2 ASN A 98 -3.004 -6.152 -6.276 1.00 34.02 H new ATOM 0 HB3 ASN A 98 -2.089 -5.936 -7.755 1.00 34.02 H new ATOM 0 HD21 ASN A 98 -6.141 -6.409 -7.843 1.00 63.23 H new ATOM 0 HD22 ASN A 98 -5.206 -6.372 -6.344 1.00 63.23 H new ATOM 89 N SER A 99 -0.001 -7.138 -6.885 1.00 13.11 N ATOM 90 CA SER A 99 1.425 -7.048 -7.175 1.00 51.11 C ATOM 91 C SER A 99 2.148 -6.241 -6.101 1.00 51.10 C ATOM 92 O SER A 99 2.544 -5.097 -6.328 1.00 70.33 O ATOM 93 CB SER A 99 1.648 -6.408 -8.547 1.00 24.33 C ATOM 94 OG SER A 99 3.016 -6.095 -8.746 1.00 51.44 O ATOM 0 H SER A 99 -0.326 -6.493 -6.165 1.00 13.11 H new ATOM 0 HA SER A 99 1.834 -8.058 -7.182 1.00 51.11 H new ATOM 0 HB2 SER A 99 1.310 -7.088 -9.329 1.00 24.33 H new ATOM 0 HB3 SER A 99 1.048 -5.502 -8.631 1.00 24.33 H new ATOM 0 HG SER A 99 3.294 -5.415 -8.098 1.00 51.44 H new ATOM 100 N CYS A 100 2.317 -6.845 -4.929 1.00 55.34 N ATOM 101 CA CYS A 100 2.991 -6.184 -3.818 1.00 70.43 C ATOM 102 C CYS A 100 4.114 -5.282 -4.322 1.00 71.33 C ATOM 103 O CYS A 100 4.248 -4.137 -3.889 1.00 73.54 O ATOM 104 CB CYS A 100 3.554 -7.223 -2.846 1.00 72.12 C ATOM 105 SG CYS A 100 2.552 -7.454 -1.342 1.00 50.42 S ATOM 0 H CYS A 100 1.996 -7.791 -4.724 1.00 55.34 H new ATOM 0 HA CYS A 100 2.259 -5.567 -3.297 1.00 70.43 H new ATOM 0 HB2 CYS A 100 3.640 -8.179 -3.363 1.00 72.12 H new ATOM 0 HB3 CYS A 100 4.562 -6.925 -2.556 1.00 72.12 H new ATOM 110 N LYS A 101 4.919 -5.806 -5.240 1.00 60.13 N ATOM 111 CA LYS A 101 6.030 -5.050 -5.806 1.00 11.33 C ATOM 112 C LYS A 101 6.172 -5.326 -7.299 1.00 25.50 C ATOM 113 O LYS A 101 5.863 -6.414 -7.785 1.00 60.44 O ATOM 114 CB LYS A 101 7.333 -5.401 -5.084 1.00 71.44 C ATOM 115 CG LYS A 101 7.921 -6.737 -5.507 1.00 14.24 C ATOM 116 CD LYS A 101 9.093 -6.555 -6.456 1.00 3.14 C ATOM 117 CE LYS A 101 10.275 -5.895 -5.761 1.00 61.43 C ATOM 118 NZ LYS A 101 10.651 -6.609 -4.509 1.00 45.35 N ATOM 0 H LYS A 101 4.823 -6.752 -5.608 1.00 60.13 H new ATOM 0 HA LYS A 101 5.821 -3.989 -5.670 1.00 11.33 H new ATOM 0 HB2 LYS A 101 8.065 -4.616 -5.271 1.00 71.44 H new ATOM 0 HB3 LYS A 101 7.150 -5.418 -4.010 1.00 71.44 H new ATOM 0 HG2 LYS A 101 8.248 -7.287 -4.625 1.00 14.24 H new ATOM 0 HG3 LYS A 101 7.151 -7.338 -5.990 1.00 14.24 H new ATOM 0 HD2 LYS A 101 9.397 -7.524 -6.851 1.00 3.14 H new ATOM 0 HD3 LYS A 101 8.783 -5.947 -7.306 1.00 3.14 H new ATOM 0 HE2 LYS A 101 11.129 -5.874 -6.438 1.00 61.43 H new ATOM 0 HE3 LYS A 101 10.028 -4.859 -5.528 1.00 61.43 H new ATOM 0 HZ1 LYS A 101 11.687 -6.675 -4.445 1.00 45.35 H new ATOM 0 HZ2 LYS A 101 10.286 -6.086 -3.688 1.00 45.35 H new ATOM 0 HZ3 LYS A 101 10.243 -7.566 -4.519 1.00 45.35 H new ATOM 132 N PRO A 102 6.653 -4.321 -8.045 1.00 3.21 N ATOM 133 CA PRO A 102 6.850 -4.433 -9.493 1.00 72.22 C ATOM 134 C PRO A 102 7.993 -5.376 -9.852 1.00 23.03 C ATOM 135 O PRO A 102 9.024 -4.948 -10.371 1.00 13.12 O ATOM 136 CB PRO A 102 7.184 -3.001 -9.918 1.00 23.10 C ATOM 137 CG PRO A 102 7.756 -2.367 -8.697 1.00 35.42 C ATOM 138 CD PRO A 102 7.043 -2.997 -7.532 1.00 12.43 C ATOM 0 HA PRO A 102 5.974 -4.847 -9.992 1.00 72.22 H new ATOM 0 HB2 PRO A 102 7.898 -2.989 -10.742 1.00 23.10 H new ATOM 0 HB3 PRO A 102 6.294 -2.472 -10.259 1.00 23.10 H new ATOM 0 HG2 PRO A 102 8.831 -2.537 -8.636 1.00 35.42 H new ATOM 0 HG3 PRO A 102 7.605 -1.288 -8.710 1.00 35.42 H new ATOM 0 HD2 PRO A 102 7.692 -3.079 -6.660 1.00 12.43 H new ATOM 0 HD3 PRO A 102 6.175 -2.412 -7.228 1.00 12.43 H new ATOM 146 N ALA A 103 7.804 -6.661 -9.572 1.00 23.43 N ATOM 147 CA ALA A 103 8.819 -7.665 -9.867 1.00 43.12 C ATOM 148 C ALA A 103 8.516 -8.979 -9.155 1.00 2.42 C ATOM 149 O ALA A 103 8.933 -10.047 -9.600 1.00 73.51 O ATOM 150 CB ALA A 103 10.197 -7.154 -9.473 1.00 1.12 C ATOM 0 H ALA A 103 6.957 -7.032 -9.141 1.00 23.43 H new ATOM 0 HA ALA A 103 8.807 -7.853 -10.941 1.00 43.12 H new ATOM 0 HB1 ALA A 103 10.945 -7.914 -9.699 1.00 1.12 H new ATOM 0 HB2 ALA A 103 10.422 -6.246 -10.032 1.00 1.12 H new ATOM 0 HB3 ALA A 103 10.212 -6.936 -8.405 1.00 1.12 H new ATOM 156 N ALA A 104 7.789 -8.891 -8.046 1.00 2.13 N ATOM 157 CA ALA A 104 7.430 -10.073 -7.273 1.00 34.14 C ATOM 158 C ALA A 104 6.412 -9.732 -6.189 1.00 72.15 C ATOM 159 O ALA A 104 5.573 -8.850 -6.369 1.00 11.24 O ATOM 160 CB ALA A 104 8.672 -10.697 -6.655 1.00 32.55 C ATOM 0 H ALA A 104 7.437 -8.013 -7.663 1.00 2.13 H new ATOM 0 HA ALA A 104 6.973 -10.794 -7.950 1.00 34.14 H new ATOM 0 HB1 ALA A 104 8.389 -11.579 -6.080 1.00 32.55 H new ATOM 0 HB2 ALA A 104 9.366 -10.986 -7.445 1.00 32.55 H new ATOM 0 HB3 ALA A 104 9.153 -9.974 -5.996 1.00 32.55 H new ATOM 166 N ALA A 105 6.491 -10.437 -5.066 1.00 24.50 N ATOM 167 CA ALA A 105 5.578 -10.208 -3.954 1.00 32.14 C ATOM 168 C ALA A 105 6.324 -9.695 -2.727 1.00 43.30 C ATOM 169 O ALA A 105 6.789 -10.477 -1.899 1.00 21.40 O ATOM 170 CB ALA A 105 4.823 -11.486 -3.618 1.00 64.11 C ATOM 0 H ALA A 105 7.179 -11.172 -4.902 1.00 24.50 H new ATOM 0 HA ALA A 105 4.862 -9.445 -4.257 1.00 32.14 H new ATOM 0 HB1 ALA A 105 4.145 -11.300 -2.785 1.00 64.11 H new ATOM 0 HB2 ALA A 105 4.250 -11.809 -4.487 1.00 64.11 H new ATOM 0 HB3 ALA A 105 5.533 -12.265 -3.340 1.00 64.11 H new ATOM 176 N ALA A 106 6.436 -8.375 -2.617 1.00 40.15 N ATOM 177 CA ALA A 106 7.125 -7.757 -1.491 1.00 61.52 C ATOM 178 C ALA A 106 6.553 -6.377 -1.187 1.00 74.22 C ATOM 179 O ALA A 106 7.120 -5.358 -1.581 1.00 50.22 O ATOM 180 CB ALA A 106 8.617 -7.662 -1.774 1.00 1.45 C ATOM 0 H ALA A 106 6.058 -7.713 -3.295 1.00 40.15 H new ATOM 0 HA ALA A 106 6.972 -8.385 -0.614 1.00 61.52 H new ATOM 0 HB1 ALA A 106 9.120 -7.199 -0.925 1.00 1.45 H new ATOM 0 HB2 ALA A 106 9.021 -8.662 -1.934 1.00 1.45 H new ATOM 0 HB3 ALA A 106 8.780 -7.058 -2.666 1.00 1.45 H new ATOM 186 N CYS A 107 5.425 -6.351 -0.485 1.00 20.14 N ATOM 187 CA CYS A 107 4.774 -5.096 -0.128 1.00 63.13 C ATOM 188 C CYS A 107 5.745 -4.166 0.594 1.00 72.01 C ATOM 189 O CYS A 107 6.821 -4.584 1.022 1.00 70.42 O ATOM 190 CB CYS A 107 3.554 -5.363 0.755 1.00 73.02 C ATOM 191 SG CYS A 107 2.242 -6.327 -0.062 1.00 34.30 S ATOM 0 H CYS A 107 4.942 -7.186 -0.152 1.00 20.14 H new ATOM 0 HA CYS A 107 4.449 -4.610 -1.048 1.00 63.13 H new ATOM 0 HB2 CYS A 107 3.876 -5.894 1.651 1.00 73.02 H new ATOM 0 HB3 CYS A 107 3.140 -4.409 1.082 1.00 73.02 H new ATOM 196 N CYS A 108 5.357 -2.902 0.726 1.00 35.12 N ATOM 197 CA CYS A 108 6.191 -1.912 1.396 1.00 55.50 C ATOM 198 C CYS A 108 5.432 -1.246 2.541 1.00 73.05 C ATOM 199 O CYS A 108 6.035 -0.713 3.472 1.00 41.43 O ATOM 200 CB CYS A 108 6.662 -0.852 0.398 1.00 73.12 C ATOM 201 SG CYS A 108 6.456 -1.331 -1.348 1.00 22.54 S ATOM 0 H CYS A 108 4.470 -2.539 0.377 1.00 35.12 H new ATOM 0 HA CYS A 108 7.060 -2.425 1.809 1.00 55.50 H new ATOM 0 HB2 CYS A 108 6.111 0.071 0.578 1.00 73.12 H new ATOM 0 HB3 CYS A 108 7.714 -0.636 0.583 1.00 73.12 H new ATOM 206 N ASP A 109 4.106 -1.282 2.464 1.00 41.03 N ATOM 207 CA ASP A 109 3.264 -0.684 3.493 1.00 0.13 C ATOM 208 C ASP A 109 3.702 -1.135 4.883 1.00 2.32 C ATOM 209 O ASP A 109 3.848 -2.326 5.159 1.00 13.32 O ATOM 210 CB ASP A 109 1.798 -1.054 3.262 1.00 62.20 C ATOM 211 CG ASP A 109 0.863 0.119 3.480 1.00 3.12 C ATOM 212 OD1 ASP A 109 0.691 0.923 2.540 1.00 23.14 O ATOM 213 OD2 ASP A 109 0.304 0.234 4.591 1.00 2.12 O ATOM 0 H ASP A 109 3.591 -1.719 1.699 1.00 41.03 H new ATOM 0 HA ASP A 109 3.371 0.399 3.431 1.00 0.13 H new ATOM 0 HB2 ASP A 109 1.677 -1.427 2.245 1.00 62.20 H new ATOM 0 HB3 ASP A 109 1.521 -1.866 3.935 1.00 62.20 H new ATOM 218 N PRO A 110 3.919 -0.161 5.780 1.00 21.43 N ATOM 219 CA PRO A 110 4.345 -0.434 7.156 1.00 15.34 C ATOM 220 C PRO A 110 3.243 -1.087 7.985 1.00 5.41 C ATOM 221 O PRO A 110 3.483 -2.066 8.690 1.00 33.25 O ATOM 222 CB PRO A 110 4.675 0.956 7.707 1.00 65.31 C ATOM 223 CG PRO A 110 3.853 1.892 6.891 1.00 51.20 C ATOM 224 CD PRO A 110 3.765 1.280 5.520 1.00 23.24 C ATOM 0 HA PRO A 110 5.181 -1.132 7.193 1.00 15.34 H new ATOM 0 HB2 PRO A 110 4.427 1.031 8.766 1.00 65.31 H new ATOM 0 HB3 PRO A 110 5.738 1.177 7.612 1.00 65.31 H new ATOM 0 HG2 PRO A 110 2.861 2.020 7.325 1.00 51.20 H new ATOM 0 HG3 PRO A 110 4.313 2.879 6.849 1.00 51.20 H new ATOM 0 HD2 PRO A 110 2.811 1.502 5.041 1.00 23.24 H new ATOM 0 HD3 PRO A 110 4.548 1.656 4.861 1.00 23.24 H new ATOM 232 N ALA A 111 2.037 -0.538 7.894 1.00 15.33 N ATOM 233 CA ALA A 111 0.898 -1.069 8.634 1.00 43.21 C ATOM 234 C ALA A 111 0.465 -2.421 8.078 1.00 23.34 C ATOM 235 O ALA A 111 -0.002 -3.286 8.819 1.00 64.33 O ATOM 236 CB ALA A 111 -0.261 -0.085 8.596 1.00 54.42 C ATOM 0 H ALA A 111 1.823 0.274 7.315 1.00 15.33 H new ATOM 0 HA ALA A 111 1.204 -1.213 9.670 1.00 43.21 H new ATOM 0 HB1 ALA A 111 -1.104 -0.494 9.152 1.00 54.42 H new ATOM 0 HB2 ALA A 111 0.048 0.858 9.047 1.00 54.42 H new ATOM 0 HB3 ALA A 111 -0.558 0.087 7.562 1.00 54.42 H new ATOM 242 N ALA A 112 0.623 -2.596 6.770 1.00 32.44 N ATOM 243 CA ALA A 112 0.249 -3.844 6.116 1.00 22.33 C ATOM 244 C ALA A 112 1.418 -4.824 6.094 1.00 13.22 C ATOM 245 O ALA A 112 2.525 -4.493 6.518 1.00 21.42 O ATOM 246 CB ALA A 112 -0.241 -3.573 4.702 1.00 40.52 C ATOM 0 H ALA A 112 1.007 -1.890 6.143 1.00 32.44 H new ATOM 0 HA ALA A 112 -0.560 -4.297 6.689 1.00 22.33 H new ATOM 0 HB1 ALA A 112 -0.517 -4.514 4.226 1.00 40.52 H new ATOM 0 HB2 ALA A 112 -1.110 -2.916 4.738 1.00 40.52 H new ATOM 0 HB3 ALA A 112 0.552 -3.094 4.128 1.00 40.52 H new ATOM 252 N SER A 113 1.163 -6.030 5.598 1.00 63.30 N ATOM 253 CA SER A 113 2.193 -7.060 5.525 1.00 5.31 C ATOM 254 C SER A 113 1.718 -8.246 4.691 1.00 4.40 C ATOM 255 O SER A 113 0.778 -8.947 5.066 1.00 2.22 O ATOM 256 CB SER A 113 2.575 -7.530 6.930 1.00 13.01 C ATOM 257 OG SER A 113 3.103 -8.845 6.902 1.00 12.31 O ATOM 0 H SER A 113 0.252 -6.318 5.241 1.00 63.30 H new ATOM 0 HA SER A 113 3.070 -6.628 5.043 1.00 5.31 H new ATOM 0 HB2 SER A 113 3.310 -6.848 7.357 1.00 13.01 H new ATOM 0 HB3 SER A 113 1.699 -7.500 7.578 1.00 13.01 H new ATOM 0 HG SER A 113 3.341 -9.122 7.812 1.00 12.31 H new ATOM 263 N CYS A 114 2.375 -8.464 3.557 1.00 63.12 N ATOM 264 CA CYS A 114 2.022 -9.564 2.667 1.00 11.15 C ATOM 265 C CYS A 114 2.133 -10.904 3.389 1.00 52.01 C ATOM 266 O CYS A 114 2.350 -10.953 4.600 1.00 53.11 O ATOM 267 CB CYS A 114 2.926 -9.560 1.433 1.00 23.24 C ATOM 268 SG CYS A 114 2.711 -8.105 0.358 1.00 25.35 S ATOM 0 H CYS A 114 3.155 -7.893 3.232 1.00 63.12 H new ATOM 0 HA CYS A 114 0.988 -9.426 2.351 1.00 11.15 H new ATOM 0 HB2 CYS A 114 3.966 -9.608 1.757 1.00 23.24 H new ATOM 0 HB3 CYS A 114 2.732 -10.461 0.851 1.00 23.24 H new ATOM 273 N TYR A 115 1.983 -11.988 2.637 1.00 74.43 N ATOM 274 CA TYR A 115 2.064 -13.329 3.204 1.00 74.20 C ATOM 275 C TYR A 115 2.957 -14.227 2.354 1.00 61.31 C ATOM 276 O TYR A 115 2.655 -14.503 1.192 1.00 25.13 O ATOM 277 CB TYR A 115 0.667 -13.942 3.319 1.00 71.32 C ATOM 278 CG TYR A 115 0.671 -15.366 3.829 1.00 55.33 C ATOM 279 CD1 TYR A 115 0.893 -16.433 2.967 1.00 11.32 C ATOM 280 CD2 TYR A 115 0.452 -15.643 5.173 1.00 64.44 C ATOM 281 CE1 TYR A 115 0.896 -17.735 3.429 1.00 42.33 C ATOM 282 CE2 TYR A 115 0.455 -16.942 5.643 1.00 25.33 C ATOM 283 CZ TYR A 115 0.677 -17.984 4.767 1.00 23.44 C ATOM 284 OH TYR A 115 0.681 -19.280 5.231 1.00 3.13 O ATOM 0 H TYR A 115 1.805 -11.965 1.633 1.00 74.43 H new ATOM 0 HA TYR A 115 2.502 -13.249 4.199 1.00 74.20 H new ATOM 0 HB2 TYR A 115 0.063 -13.327 3.987 1.00 71.32 H new ATOM 0 HB3 TYR A 115 0.186 -13.916 2.341 1.00 71.32 H new ATOM 0 HD1 TYR A 115 1.066 -16.241 1.918 1.00 11.32 H new ATOM 0 HD2 TYR A 115 0.277 -14.829 5.861 1.00 64.44 H new ATOM 0 HE1 TYR A 115 1.069 -18.553 2.746 1.00 42.33 H new ATOM 0 HE2 TYR A 115 0.284 -17.141 6.691 1.00 25.33 H new ATOM 0 HH TYR A 115 0.512 -19.282 6.196 1.00 3.13 H new ATOM 294 N CYS A 116 4.059 -14.682 2.942 1.00 52.41 N ATOM 295 CA CYS A 116 4.998 -15.549 2.241 1.00 0.13 C ATOM 296 C CYS A 116 4.414 -16.947 2.057 1.00 41.30 C ATOM 297 O CYS A 116 4.089 -17.628 3.029 1.00 11.15 O ATOM 298 CB CYS A 116 6.318 -15.633 3.010 1.00 30.04 C ATOM 299 SG CYS A 116 7.068 -14.014 3.380 1.00 34.40 S ATOM 0 H CYS A 116 4.323 -14.464 3.903 1.00 52.41 H new ATOM 0 HA CYS A 116 5.185 -15.120 1.257 1.00 0.13 H new ATOM 0 HB2 CYS A 116 6.148 -16.165 3.946 1.00 30.04 H new ATOM 0 HB3 CYS A 116 7.026 -16.226 2.431 1.00 30.04 H new ATOM 304 N ARG A 117 4.285 -17.367 0.803 1.00 75.11 N ATOM 305 CA ARG A 117 3.739 -18.683 0.491 1.00 42.44 C ATOM 306 C ARG A 117 4.846 -19.642 0.063 1.00 72.21 C ATOM 307 O ARG A 117 4.758 -20.849 0.292 1.00 45.21 O ATOM 308 CB ARG A 117 2.689 -18.573 -0.616 1.00 34.11 C ATOM 309 CG ARG A 117 2.630 -17.201 -1.266 1.00 51.35 C ATOM 310 CD ARG A 117 3.731 -17.027 -2.300 1.00 43.25 C ATOM 311 NE ARG A 117 3.304 -17.451 -3.631 1.00 45.53 N ATOM 312 CZ ARG A 117 2.397 -16.802 -4.353 1.00 63.13 C ATOM 313 NH1 ARG A 117 1.825 -15.706 -3.875 1.00 50.24 N ATOM 314 NH2 ARG A 117 2.061 -17.250 -5.556 1.00 44.04 N ATOM 0 H ARG A 117 4.551 -16.816 -0.013 1.00 75.11 H new ATOM 0 HA ARG A 117 3.268 -19.077 1.392 1.00 42.44 H new ATOM 0 HB2 ARG A 117 2.901 -19.319 -1.382 1.00 34.11 H new ATOM 0 HB3 ARG A 117 1.710 -18.811 -0.201 1.00 34.11 H new ATOM 0 HG2 ARG A 117 1.658 -17.064 -1.741 1.00 51.35 H new ATOM 0 HG3 ARG A 117 2.723 -16.430 -0.501 1.00 51.35 H new ATOM 0 HD2 ARG A 117 4.035 -15.981 -2.333 1.00 43.25 H new ATOM 0 HD3 ARG A 117 4.605 -17.604 -1.999 1.00 43.25 H new ATOM 0 HE ARG A 117 3.725 -18.291 -4.028 1.00 45.53 H new ATOM 0 HH11 ARG A 117 2.081 -15.359 -2.951 1.00 50.24 H new ATOM 0 HH12 ARG A 117 1.129 -15.210 -4.432 1.00 50.24 H new ATOM 0 HH21 ARG A 117 2.499 -18.093 -5.927 1.00 44.04 H new ATOM 0 HH22 ARG A 117 1.365 -16.751 -6.110 1.00 44.04 H new ATOM 328 N PHE A 118 5.886 -19.098 -0.560 1.00 52.11 N ATOM 329 CA PHE A 118 7.009 -19.906 -1.021 1.00 40.54 C ATOM 330 C PHE A 118 6.737 -20.472 -2.412 1.00 34.23 C ATOM 331 O PHE A 118 7.648 -20.609 -3.228 1.00 51.12 O ATOM 332 CB PHE A 118 7.283 -21.046 -0.038 1.00 53.53 C ATOM 333 CG PHE A 118 8.727 -21.453 0.020 1.00 3.22 C ATOM 334 CD1 PHE A 118 9.655 -20.670 0.689 1.00 71.33 C ATOM 335 CD2 PHE A 118 9.158 -22.618 -0.594 1.00 34.02 C ATOM 336 CE1 PHE A 118 10.985 -21.042 0.745 1.00 71.42 C ATOM 337 CE2 PHE A 118 10.486 -22.995 -0.541 1.00 21.43 C ATOM 338 CZ PHE A 118 11.401 -22.206 0.128 1.00 21.03 C ATOM 0 H PHE A 118 5.975 -18.101 -0.757 1.00 52.11 H new ATOM 0 HA PHE A 118 7.888 -19.264 -1.075 1.00 40.54 H new ATOM 0 HB2 PHE A 118 6.959 -20.742 0.957 1.00 53.53 H new ATOM 0 HB3 PHE A 118 6.681 -21.910 -0.319 1.00 53.53 H new ATOM 0 HD1 PHE A 118 9.335 -19.759 1.172 1.00 71.33 H new ATOM 0 HD2 PHE A 118 8.448 -23.238 -1.120 1.00 34.02 H new ATOM 0 HE1 PHE A 118 11.698 -20.424 1.270 1.00 71.42 H new ATOM 0 HE2 PHE A 118 10.808 -23.906 -1.023 1.00 21.43 H new ATOM 0 HZ PHE A 118 12.440 -22.498 0.169 1.00 21.03 H new ATOM 348 N PHE A 119 5.476 -20.801 -2.673 1.00 71.14 N ATOM 349 CA PHE A 119 5.082 -21.355 -3.964 1.00 3.32 C ATOM 350 C PHE A 119 5.735 -20.585 -5.108 1.00 2.50 C ATOM 351 O PHE A 119 6.141 -21.170 -6.112 1.00 52.33 O ATOM 352 CB PHE A 119 3.560 -21.321 -4.114 1.00 40.44 C ATOM 353 CG PHE A 119 3.012 -22.464 -4.919 1.00 55.03 C ATOM 354 CD1 PHE A 119 2.714 -23.674 -4.314 1.00 72.44 C ATOM 355 CD2 PHE A 119 2.794 -22.328 -6.281 1.00 62.40 C ATOM 356 CE1 PHE A 119 2.209 -24.728 -5.052 1.00 74.52 C ATOM 357 CE2 PHE A 119 2.289 -23.379 -7.024 1.00 11.33 C ATOM 358 CZ PHE A 119 1.997 -24.581 -6.409 1.00 12.51 C ATOM 0 H PHE A 119 4.710 -20.694 -2.008 1.00 71.14 H new ATOM 0 HA PHE A 119 5.421 -22.390 -4.006 1.00 3.32 H new ATOM 0 HB2 PHE A 119 3.105 -21.333 -3.124 1.00 40.44 H new ATOM 0 HB3 PHE A 119 3.270 -20.382 -4.586 1.00 40.44 H new ATOM 0 HD1 PHE A 119 2.878 -23.795 -3.253 1.00 72.44 H new ATOM 0 HD2 PHE A 119 3.021 -21.391 -6.767 1.00 62.40 H new ATOM 0 HE1 PHE A 119 1.980 -25.666 -4.568 1.00 74.52 H new ATOM 0 HE2 PHE A 119 2.123 -23.260 -8.085 1.00 11.33 H new ATOM 0 HZ PHE A 119 1.604 -25.404 -6.988 1.00 12.51 H new ATOM 368 N ARG A 120 5.832 -19.269 -4.948 1.00 42.21 N ATOM 369 CA ARG A 120 6.434 -18.418 -5.968 1.00 14.45 C ATOM 370 C ARG A 120 7.716 -17.773 -5.450 1.00 42.21 C ATOM 371 O ARG A 120 8.428 -17.099 -6.194 1.00 51.54 O ATOM 372 CB ARG A 120 5.446 -17.334 -6.405 1.00 62.22 C ATOM 373 CG ARG A 120 5.486 -16.087 -5.537 1.00 35.53 C ATOM 374 CD ARG A 120 6.326 -14.992 -6.173 1.00 3.31 C ATOM 375 NE ARG A 120 5.590 -13.736 -6.292 1.00 31.04 N ATOM 376 CZ ARG A 120 4.570 -13.558 -7.124 1.00 43.11 C ATOM 377 NH1 ARG A 120 4.168 -14.550 -7.907 1.00 1.33 N ATOM 378 NH2 ARG A 120 3.950 -12.386 -7.175 1.00 4.23 N ATOM 0 H ARG A 120 5.502 -18.769 -4.122 1.00 42.21 H new ATOM 0 HA ARG A 120 6.683 -19.042 -6.826 1.00 14.45 H new ATOM 0 HB2 ARG A 120 5.659 -17.055 -7.437 1.00 62.22 H new ATOM 0 HB3 ARG A 120 4.437 -17.746 -6.388 1.00 62.22 H new ATOM 0 HG2 ARG A 120 4.472 -15.722 -5.376 1.00 35.53 H new ATOM 0 HG3 ARG A 120 5.894 -16.337 -4.558 1.00 35.53 H new ATOM 0 HD2 ARG A 120 7.224 -14.831 -5.576 1.00 3.31 H new ATOM 0 HD3 ARG A 120 6.654 -15.315 -7.161 1.00 3.31 H new ATOM 0 HE ARG A 120 5.875 -12.953 -5.704 1.00 31.04 H new ATOM 0 HH11 ARG A 120 4.642 -15.452 -7.871 1.00 1.33 H new ATOM 0 HH12 ARG A 120 3.384 -14.411 -8.545 1.00 1.33 H new ATOM 0 HH21 ARG A 120 4.257 -11.620 -6.575 1.00 4.23 H new ATOM 0 HH22 ARG A 120 3.167 -12.251 -7.814 1.00 4.23 H new ATOM 392 N SER A 121 8.004 -17.985 -4.170 1.00 1.42 N ATOM 393 CA SER A 121 9.198 -17.421 -3.551 1.00 42.25 C ATOM 394 C SER A 121 9.011 -15.934 -3.264 1.00 34.34 C ATOM 395 O SER A 121 9.801 -15.101 -3.705 1.00 50.22 O ATOM 396 CB SER A 121 10.413 -17.627 -4.458 1.00 4.12 C ATOM 397 OG SER A 121 11.606 -17.721 -3.698 1.00 70.52 O ATOM 0 H SER A 121 7.427 -18.543 -3.541 1.00 1.42 H new ATOM 0 HA SER A 121 9.366 -17.937 -2.606 1.00 42.25 H new ATOM 0 HB2 SER A 121 10.281 -18.534 -5.048 1.00 4.12 H new ATOM 0 HB3 SER A 121 10.490 -16.798 -5.162 1.00 4.12 H new ATOM 0 HG SER A 121 12.368 -17.854 -4.300 1.00 70.52 H new ATOM 403 N ALA A 122 7.958 -15.610 -2.520 1.00 20.43 N ATOM 404 CA ALA A 122 7.666 -14.226 -2.171 1.00 5.45 C ATOM 405 C ALA A 122 6.443 -14.134 -1.265 1.00 51.31 C ATOM 406 O ALA A 122 5.842 -15.149 -0.912 1.00 13.54 O ATOM 407 CB ALA A 122 7.458 -13.397 -3.429 1.00 55.42 C ATOM 0 H ALA A 122 7.293 -16.288 -2.148 1.00 20.43 H new ATOM 0 HA ALA A 122 8.520 -13.827 -1.624 1.00 5.45 H new ATOM 0 HB1 ALA A 122 7.241 -12.365 -3.153 1.00 55.42 H new ATOM 0 HB2 ALA A 122 8.361 -13.427 -4.038 1.00 55.42 H new ATOM 0 HB3 ALA A 122 6.623 -13.804 -3.999 1.00 55.42 H new ATOM 413 N CYS A 123 6.079 -12.911 -0.892 1.00 62.30 N ATOM 414 CA CYS A 123 4.928 -12.686 -0.026 1.00 71.25 C ATOM 415 C CYS A 123 3.902 -11.786 -0.709 1.00 72.32 C ATOM 416 O CYS A 123 4.161 -10.608 -0.957 1.00 72.41 O ATOM 417 CB CYS A 123 5.373 -12.059 1.296 1.00 13.12 C ATOM 418 SG CYS A 123 6.922 -12.748 1.962 1.00 32.33 S ATOM 0 H CYS A 123 6.565 -12.061 -1.176 1.00 62.30 H new ATOM 0 HA CYS A 123 4.462 -13.651 0.176 1.00 71.25 H new ATOM 0 HB2 CYS A 123 5.497 -10.986 1.153 1.00 13.12 H new ATOM 0 HB3 CYS A 123 4.582 -12.193 2.034 1.00 13.12 H new ATOM 423 N TYR A 124 2.737 -12.349 -1.010 1.00 30.40 N ATOM 424 CA TYR A 124 1.672 -11.599 -1.666 1.00 23.42 C ATOM 425 C TYR A 124 0.817 -10.859 -0.642 1.00 44.31 C ATOM 426 O TYR A 124 0.598 -11.343 0.469 1.00 63.14 O ATOM 427 CB TYR A 124 0.795 -12.538 -2.496 1.00 20.34 C ATOM 428 CG TYR A 124 -0.072 -13.453 -1.660 1.00 55.43 C ATOM 429 CD1 TYR A 124 0.458 -14.587 -1.058 1.00 3.43 C ATOM 430 CD2 TYR A 124 -1.423 -13.183 -1.474 1.00 63.23 C ATOM 431 CE1 TYR A 124 -0.330 -15.425 -0.294 1.00 75.32 C ATOM 432 CE2 TYR A 124 -2.219 -14.015 -0.711 1.00 64.32 C ATOM 433 CZ TYR A 124 -1.668 -15.135 -0.123 1.00 71.25 C ATOM 434 OH TYR A 124 -2.458 -15.967 0.636 1.00 21.42 O ATOM 0 H TYR A 124 2.506 -13.322 -0.810 1.00 30.40 H new ATOM 0 HA TYR A 124 2.133 -10.865 -2.327 1.00 23.42 H new ATOM 0 HB2 TYR A 124 0.157 -11.943 -3.149 1.00 20.34 H new ATOM 0 HB3 TYR A 124 1.433 -13.144 -3.140 1.00 20.34 H new ATOM 0 HD1 TYR A 124 1.505 -14.817 -1.190 1.00 3.43 H new ATOM 0 HD2 TYR A 124 -1.858 -12.308 -1.934 1.00 63.23 H new ATOM 0 HE1 TYR A 124 0.099 -16.303 0.167 1.00 75.32 H new ATOM 0 HE2 TYR A 124 -3.267 -13.790 -0.575 1.00 64.32 H new ATOM 0 HH TYR A 124 -3.374 -15.619 0.657 1.00 21.42 H new ATOM 444 N CYS A 125 0.336 -9.681 -1.025 1.00 11.34 N ATOM 445 CA CYS A 125 -0.495 -8.871 -0.142 1.00 55.14 C ATOM 446 C CYS A 125 -1.853 -9.531 0.083 1.00 2.12 C ATOM 447 O CYS A 125 -2.835 -9.196 -0.579 1.00 60.34 O ATOM 448 CB CYS A 125 -0.688 -7.472 -0.731 1.00 1.20 C ATOM 449 SG CYS A 125 0.394 -6.202 0.001 1.00 31.01 S ATOM 0 H CYS A 125 0.507 -9.266 -1.941 1.00 11.34 H new ATOM 0 HA CYS A 125 0.013 -8.787 0.819 1.00 55.14 H new ATOM 0 HB2 CYS A 125 -0.507 -7.513 -1.805 1.00 1.20 H new ATOM 0 HB3 CYS A 125 -1.727 -7.172 -0.594 1.00 1.20 H new ATOM 454 N ARG A 126 -1.899 -10.470 1.023 1.00 51.42 N ATOM 455 CA ARG A 126 -3.135 -11.177 1.335 1.00 21.25 C ATOM 456 C ARG A 126 -4.242 -10.197 1.714 1.00 63.32 C ATOM 457 O ARG A 126 -4.045 -8.983 1.688 1.00 43.12 O ATOM 458 CB ARG A 126 -2.905 -12.169 2.477 1.00 2.13 C ATOM 459 CG ARG A 126 -2.103 -11.592 3.632 1.00 25.34 C ATOM 460 CD ARG A 126 -2.442 -12.281 4.945 1.00 62.21 C ATOM 461 NE ARG A 126 -1.287 -12.361 5.836 1.00 71.35 N ATOM 462 CZ ARG A 126 -0.885 -11.359 6.609 1.00 20.44 C ATOM 463 NH1 ARG A 126 -1.541 -10.207 6.602 1.00 31.33 N ATOM 464 NH2 ARG A 126 0.175 -11.509 7.393 1.00 3.00 N ATOM 0 H ARG A 126 -1.095 -10.758 1.581 1.00 51.42 H new ATOM 0 HA ARG A 126 -3.446 -11.723 0.445 1.00 21.25 H new ATOM 0 HB2 ARG A 126 -3.870 -12.510 2.851 1.00 2.13 H new ATOM 0 HB3 ARG A 126 -2.386 -13.045 2.087 1.00 2.13 H new ATOM 0 HG2 ARG A 126 -1.038 -11.701 3.427 1.00 25.34 H new ATOM 0 HG3 ARG A 126 -2.303 -10.524 3.718 1.00 25.34 H new ATOM 0 HD2 ARG A 126 -3.246 -11.738 5.442 1.00 62.21 H new ATOM 0 HD3 ARG A 126 -2.813 -13.285 4.742 1.00 62.21 H new ATOM 0 HE ARG A 126 -0.761 -13.234 5.866 1.00 71.35 H new ATOM 0 HH11 ARG A 126 -2.357 -10.088 6.002 1.00 31.33 H new ATOM 0 HH12 ARG A 126 -1.230 -9.439 7.197 1.00 31.33 H new ATOM 0 HH21 ARG A 126 0.681 -12.394 7.402 1.00 3.00 H new ATOM 0 HH22 ARG A 126 0.483 -10.739 7.987 1.00 3.00 H new TER 478 ARG A 126