USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=9 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 34 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 34 VAL C :(NH2R) USER MOD Set 1.1: A 1 CYS SG : rot -161:sc= 0.143 USER MOD Set 1.2: A 23 ASN : amide:sc= 1.23 K(o=1.4,f=-1.4!) USER MOD Single : A 1 CYS N :NH3+ 151:sc= 0.368 (180deg=0.122) USER MOD Single : A 3 LYS NZ :NH3+ -104:sc= -1.62 (180deg=-4.2!) USER MOD Single : A 6 LYS NZ :NH3+ -158:sc= -0.145 (180deg=-0.539) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0.01 USER MOD Single : A 18 CYS SG : rot 180:sc= -0.422 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 178:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.049 3.580 -5.143 1.00 0.00 N ATOM 2 CA CYS A 1 0.167 2.208 -5.603 1.00 0.00 C ATOM 3 C CYS A 1 1.349 2.054 -6.558 1.00 0.00 C ATOM 4 O CYS A 1 1.467 2.791 -7.540 1.00 0.00 O ATOM 5 CB CYS A 1 -1.129 1.777 -6.288 1.00 0.00 C ATOM 6 SG CYS A 1 -2.603 2.026 -5.271 1.00 0.00 S ATOM 0 H3 CYS A 1 -0.947 3.791 -4.931 1.00 0.00 H new ATOM 0 HA CYS A 1 0.345 1.567 -4.740 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.241 2.334 -7.218 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.056 0.723 -6.555 1.00 0.00 H new ATOM 0 HG CYS A 1 -3.574 1.291 -5.726 1.00 0.00 H new ATOM 12 N PRO A 2 2.239 1.093 -6.277 1.00 0.00 N ATOM 13 CA PRO A 2 3.418 0.830 -7.104 1.00 0.00 C ATOM 14 C PRO A 2 3.040 0.298 -8.482 1.00 0.00 C ATOM 15 O PRO A 2 1.949 -0.242 -8.672 1.00 0.00 O ATOM 16 CB PRO A 2 4.196 -0.235 -6.317 1.00 0.00 C ATOM 17 CG PRO A 2 3.598 -0.238 -4.951 1.00 0.00 C ATOM 18 CD PRO A 2 2.169 0.183 -5.127 1.00 0.00 C ATOM 0 HA PRO A 2 3.993 1.738 -7.287 1.00 0.00 H new ATOM 0 HB2 PRO A 2 4.105 -1.214 -6.787 1.00 0.00 H new ATOM 0 HB3 PRO A 2 5.259 0.003 -6.279 1.00 0.00 H new ATOM 0 HG2 PRO A 2 3.661 -1.228 -4.499 1.00 0.00 H new ATOM 0 HG3 PRO A 2 4.129 0.448 -4.291 1.00 0.00 H new ATOM 0 HD2 PRO A 2 1.517 -0.668 -5.324 1.00 0.00 H new ATOM 0 HD3 PRO A 2 1.782 0.682 -4.239 1.00 0.00 H new ATOM 26 N LYS A 3 3.946 0.450 -9.442 1.00 0.00 N ATOM 27 CA LYS A 3 3.715 -0.015 -10.808 1.00 0.00 C ATOM 28 C LYS A 3 3.817 -1.538 -10.915 1.00 0.00 C ATOM 29 O LYS A 3 4.522 -2.061 -11.777 1.00 0.00 O ATOM 30 CB LYS A 3 4.709 0.645 -11.769 1.00 0.00 C ATOM 31 CG LYS A 3 4.425 2.116 -12.027 1.00 0.00 C ATOM 32 CD LYS A 3 3.068 2.335 -12.693 1.00 0.00 C ATOM 33 CE LYS A 3 3.045 1.856 -14.144 1.00 0.00 C ATOM 34 NZ LYS A 3 2.991 0.370 -14.258 1.00 0.00 N ATOM 0 H LYS A 3 4.853 0.894 -9.299 1.00 0.00 H new ATOM 0 HA LYS A 3 2.700 0.271 -11.084 1.00 0.00 H new ATOM 0 HB2 LYS A 3 5.715 0.544 -11.362 1.00 0.00 H new ATOM 0 HB3 LYS A 3 4.694 0.109 -12.718 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.457 2.661 -11.084 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.209 2.530 -12.661 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.300 1.808 -12.127 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.817 3.395 -12.660 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.182 2.287 -14.651 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.933 2.224 -14.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.929 0.008 -14.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.709 -0.038 -13.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.297 0.103 -14.985 1.00 0.00 H new ATOM 48 N ILE A 4 3.099 -2.231 -10.048 1.00 0.00 N ATOM 49 CA ILE A 4 3.082 -3.683 -10.027 1.00 0.00 C ATOM 50 C ILE A 4 1.680 -4.149 -9.632 1.00 0.00 C ATOM 51 O ILE A 4 0.988 -3.461 -8.879 1.00 0.00 O ATOM 52 CB ILE A 4 4.171 -4.234 -9.062 1.00 0.00 C ATOM 53 CG1 ILE A 4 4.315 -5.766 -9.168 1.00 0.00 C ATOM 54 CG2 ILE A 4 3.891 -3.806 -7.627 1.00 0.00 C ATOM 55 CD1 ILE A 4 3.413 -6.562 -8.243 1.00 0.00 C ATOM 0 H ILE A 4 2.509 -1.800 -9.336 1.00 0.00 H new ATOM 0 HA ILE A 4 3.317 -4.074 -11.017 1.00 0.00 H new ATOM 0 HB ILE A 4 5.124 -3.802 -9.367 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.110 -6.065 -10.196 1.00 0.00 H new ATOM 0 HG13 ILE A 4 5.351 -6.034 -8.959 1.00 0.00 H new ATOM 0 HG21 ILE A 4 4.666 -4.203 -6.971 1.00 0.00 H new ATOM 0 HG22 ILE A 4 3.887 -2.718 -7.566 1.00 0.00 H new ATOM 0 HG23 ILE A 4 2.920 -4.190 -7.316 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.588 -7.627 -8.392 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.631 -6.300 -7.208 1.00 0.00 H new ATOM 0 HD13 ILE A 4 2.371 -6.331 -8.464 1.00 0.00 H new ATOM 67 N LEU A 5 1.252 -5.280 -10.182 1.00 0.00 N ATOM 68 CA LEU A 5 -0.084 -5.824 -9.933 1.00 0.00 C ATOM 69 C LEU A 5 -0.271 -6.310 -8.486 1.00 0.00 C ATOM 70 O LEU A 5 -0.490 -7.496 -8.239 1.00 0.00 O ATOM 71 CB LEU A 5 -0.371 -6.967 -10.915 1.00 0.00 C ATOM 72 CG LEU A 5 -1.813 -7.483 -10.923 1.00 0.00 C ATOM 73 CD1 LEU A 5 -2.772 -6.393 -11.379 1.00 0.00 C ATOM 74 CD2 LEU A 5 -1.935 -8.709 -11.816 1.00 0.00 C ATOM 0 H LEU A 5 1.818 -5.847 -10.813 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.795 -5.012 -10.087 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.118 -6.631 -11.921 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.293 -7.799 -10.681 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.080 -7.769 -9.906 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.791 -6.781 -11.377 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.706 -5.543 -10.700 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.507 -6.074 -12.387 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.966 -9.062 -11.810 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.647 -8.448 -12.834 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.279 -9.497 -11.444 1.00 0.00 H new ATOM 86 N LYS A 6 -0.210 -5.385 -7.540 1.00 0.00 N ATOM 87 CA LYS A 6 -0.403 -5.707 -6.132 1.00 0.00 C ATOM 88 C LYS A 6 -1.875 -5.577 -5.764 1.00 0.00 C ATOM 89 O LYS A 6 -2.238 -4.825 -4.864 1.00 0.00 O ATOM 90 CB LYS A 6 0.446 -4.802 -5.241 1.00 0.00 C ATOM 91 CG LYS A 6 1.879 -5.273 -5.088 1.00 0.00 C ATOM 92 CD LYS A 6 2.648 -4.406 -4.104 1.00 0.00 C ATOM 93 CE LYS A 6 3.998 -5.014 -3.763 1.00 0.00 C ATOM 94 NZ LYS A 6 3.857 -6.351 -3.124 1.00 0.00 N ATOM 0 H LYS A 6 -0.027 -4.398 -7.723 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.084 -6.737 -5.970 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.446 -3.794 -5.656 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.015 -4.741 -4.255 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.888 -6.308 -4.747 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.376 -5.252 -6.058 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.792 -3.412 -4.528 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.063 -4.282 -3.193 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.595 -5.106 -4.670 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.539 -4.346 -3.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.717 -6.568 -2.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.036 -6.346 -2.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.720 -7.074 -3.859 1.00 0.00 H new ATOM 108 N LYS A 7 -2.710 -6.304 -6.490 1.00 0.00 N ATOM 109 CA LYS A 7 -4.153 -6.283 -6.283 1.00 0.00 C ATOM 110 C LYS A 7 -4.536 -6.839 -4.911 1.00 0.00 C ATOM 111 O LYS A 7 -4.026 -7.873 -4.480 1.00 0.00 O ATOM 112 CB LYS A 7 -4.870 -7.077 -7.394 1.00 0.00 C ATOM 113 CG LYS A 7 -4.652 -8.592 -7.347 1.00 0.00 C ATOM 114 CD LYS A 7 -3.207 -8.975 -7.643 1.00 0.00 C ATOM 115 CE LYS A 7 -2.951 -10.461 -7.440 1.00 0.00 C ATOM 116 NZ LYS A 7 -3.607 -11.292 -8.485 1.00 0.00 N ATOM 0 H LYS A 7 -2.408 -6.926 -7.240 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.473 -5.242 -6.324 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.940 -6.876 -7.331 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.532 -6.706 -8.362 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.931 -8.967 -6.362 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.309 -9.075 -8.070 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.965 -8.704 -8.671 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.542 -8.402 -6.997 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.877 -10.648 -7.451 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.317 -10.760 -6.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.406 -12.297 -8.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.635 -11.135 -8.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.240 -11.026 -9.421 1.00 0.00 H new ATOM 130 N CYS A 8 -5.447 -6.150 -4.241 1.00 0.00 N ATOM 131 CA CYS A 8 -5.921 -6.561 -2.930 1.00 0.00 C ATOM 132 C CYS A 8 -7.405 -6.248 -2.792 1.00 0.00 C ATOM 133 O CYS A 8 -7.898 -5.266 -3.342 1.00 0.00 O ATOM 134 CB CYS A 8 -5.127 -5.866 -1.812 1.00 0.00 C ATOM 135 SG CYS A 8 -5.154 -4.042 -1.884 1.00 0.00 S ATOM 0 H CYS A 8 -5.877 -5.293 -4.590 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.770 -7.636 -2.834 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.526 -6.185 -0.849 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.091 -6.203 -1.856 1.00 0.00 H new ATOM 140 N ARG A 9 -8.116 -7.091 -2.066 1.00 0.00 N ATOM 141 CA ARG A 9 -9.544 -6.907 -1.841 1.00 0.00 C ATOM 142 C ARG A 9 -9.725 -6.408 -0.425 1.00 0.00 C ATOM 143 O ARG A 9 -10.768 -5.886 -0.036 1.00 0.00 O ATOM 144 CB ARG A 9 -10.312 -8.220 -2.036 1.00 0.00 C ATOM 145 CG ARG A 9 -10.299 -8.725 -3.466 1.00 0.00 C ATOM 146 CD ARG A 9 -8.930 -9.251 -3.875 1.00 0.00 C ATOM 147 NE ARG A 9 -8.795 -9.332 -5.333 1.00 0.00 N ATOM 148 CZ ARG A 9 -8.708 -8.267 -6.142 1.00 0.00 C ATOM 149 NH1 ARG A 9 -8.644 -7.036 -5.636 1.00 0.00 N ATOM 150 NH2 ARG A 9 -8.672 -8.436 -7.461 1.00 0.00 N ATOM 0 H ARG A 9 -7.726 -7.919 -1.616 1.00 0.00 H new ATOM 0 HA ARG A 9 -9.939 -6.190 -2.561 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -9.882 -8.982 -1.386 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -11.345 -8.077 -1.719 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -11.039 -9.517 -3.577 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -10.592 -7.918 -4.138 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -8.154 -8.599 -3.473 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -8.774 -10.238 -3.439 1.00 0.00 H new ATOM 0 HE ARG A 9 -8.765 -10.258 -5.759 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -8.661 -6.898 -4.625 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.578 -6.231 -6.259 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.711 -9.376 -7.856 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.606 -7.626 -8.077 1.00 0.00 H new ATOM 164 N ARG A 10 -8.664 -6.606 0.323 1.00 0.00 N ATOM 165 CA ARG A 10 -8.567 -6.232 1.711 1.00 0.00 C ATOM 166 C ARG A 10 -7.101 -6.084 2.033 1.00 0.00 C ATOM 167 O ARG A 10 -6.248 -6.505 1.249 1.00 0.00 O ATOM 168 CB ARG A 10 -9.165 -7.324 2.591 1.00 0.00 C ATOM 169 CG ARG A 10 -8.533 -8.673 2.309 1.00 0.00 C ATOM 170 CD ARG A 10 -9.435 -9.843 2.641 1.00 0.00 C ATOM 171 NE ARG A 10 -8.907 -11.071 2.048 1.00 0.00 N ATOM 172 CZ ARG A 10 -9.418 -12.283 2.228 1.00 0.00 C ATOM 173 NH1 ARG A 10 -10.482 -12.457 3.008 1.00 0.00 N ATOM 174 NH2 ARG A 10 -8.858 -13.321 1.621 1.00 0.00 N ATOM 0 H ARG A 10 -7.816 -7.048 -0.033 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.109 -5.304 1.894 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -9.022 -7.066 3.640 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -10.240 -7.382 2.421 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -8.258 -8.724 1.255 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -7.611 -8.761 2.883 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -9.512 -9.957 3.722 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -10.441 -9.653 2.267 1.00 0.00 H new ATOM 0 HE ARG A 10 -8.084 -10.990 1.451 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -10.910 -11.656 3.472 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -10.869 -13.391 3.142 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.043 -13.183 1.023 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -9.242 -14.257 1.752 1.00 0.00 H new ATOM 188 N ASP A 11 -6.806 -5.503 3.167 1.00 0.00 N ATOM 189 CA ASP A 11 -5.422 -5.314 3.580 1.00 0.00 C ATOM 190 C ASP A 11 -4.759 -6.661 3.826 1.00 0.00 C ATOM 191 O ASP A 11 -3.545 -6.790 3.751 1.00 0.00 O ATOM 192 CB ASP A 11 -5.340 -4.442 4.831 1.00 0.00 C ATOM 193 CG ASP A 11 -6.075 -3.133 4.650 1.00 0.00 C ATOM 194 OD1 ASP A 11 -7.323 -3.150 4.684 1.00 0.00 O ATOM 195 OD2 ASP A 11 -5.407 -2.102 4.427 1.00 0.00 O ATOM 0 H ASP A 11 -7.499 -5.150 3.827 1.00 0.00 H new ATOM 0 HA ASP A 11 -4.891 -4.802 2.777 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -5.762 -4.982 5.679 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -4.295 -4.243 5.068 1.00 0.00 H new ATOM 200 N SER A 12 -5.581 -7.660 4.119 1.00 0.00 N ATOM 201 CA SER A 12 -5.109 -9.011 4.386 1.00 0.00 C ATOM 202 C SER A 12 -4.418 -9.643 3.171 1.00 0.00 C ATOM 203 O SER A 12 -3.566 -10.513 3.333 1.00 0.00 O ATOM 204 CB SER A 12 -6.286 -9.880 4.823 1.00 0.00 C ATOM 205 OG SER A 12 -7.101 -9.188 5.756 1.00 0.00 O ATOM 0 H SER A 12 -6.594 -7.556 4.178 1.00 0.00 H new ATOM 0 HA SER A 12 -4.366 -8.950 5.181 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.879 -10.162 3.953 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.917 -10.803 5.270 1.00 0.00 H new ATOM 0 HG SER A 12 -7.851 -9.760 6.023 1.00 0.00 H new ATOM 211 N ASP A 13 -4.783 -9.220 1.956 1.00 0.00 N ATOM 212 CA ASP A 13 -4.178 -9.781 0.746 1.00 0.00 C ATOM 213 C ASP A 13 -2.826 -9.130 0.467 1.00 0.00 C ATOM 214 O ASP A 13 -2.287 -9.233 -0.634 1.00 0.00 O ATOM 215 CB ASP A 13 -5.090 -9.589 -0.474 1.00 0.00 C ATOM 216 CG ASP A 13 -6.542 -9.939 -0.205 1.00 0.00 C ATOM 217 OD1 ASP A 13 -6.821 -11.034 0.333 1.00 0.00 O ATOM 218 OD2 ASP A 13 -7.415 -9.113 -0.539 1.00 0.00 O ATOM 0 H ASP A 13 -5.485 -8.500 1.786 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.039 -10.848 0.919 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.029 -8.552 -0.803 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.722 -10.206 -1.294 1.00 0.00 H new ATOM 223 N CYS A 14 -2.286 -8.453 1.468 1.00 0.00 N ATOM 224 CA CYS A 14 -1.007 -7.780 1.334 1.00 0.00 C ATOM 225 C CYS A 14 -0.304 -7.739 2.692 1.00 0.00 C ATOM 226 O CYS A 14 -0.961 -7.679 3.729 1.00 0.00 O ATOM 227 CB CYS A 14 -1.226 -6.359 0.793 1.00 0.00 C ATOM 228 SG CYS A 14 0.146 -5.721 -0.229 1.00 0.00 S ATOM 0 H CYS A 14 -2.718 -8.356 2.387 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.376 -8.326 0.632 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.141 -6.346 0.200 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.381 -5.683 1.634 1.00 0.00 H new ATOM 233 N PRO A 15 1.039 -7.787 2.718 1.00 0.00 N ATOM 234 CA PRO A 15 1.803 -7.760 3.969 1.00 0.00 C ATOM 235 C PRO A 15 1.598 -6.460 4.744 1.00 0.00 C ATOM 236 O PRO A 15 1.248 -5.430 4.168 1.00 0.00 O ATOM 237 CB PRO A 15 3.259 -7.888 3.513 1.00 0.00 C ATOM 238 CG PRO A 15 3.245 -7.436 2.098 1.00 0.00 C ATOM 239 CD PRO A 15 1.922 -7.880 1.546 1.00 0.00 C ATOM 0 HA PRO A 15 1.490 -8.552 4.650 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.921 -7.271 4.120 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.613 -8.915 3.598 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.354 -6.354 2.031 1.00 0.00 H new ATOM 0 HG3 PRO A 15 4.071 -7.875 1.538 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.586 -7.237 0.733 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.967 -8.895 1.152 1.00 0.00 H new ATOM 247 N GLY A 16 1.824 -6.530 6.054 1.00 0.00 N ATOM 248 CA GLY A 16 1.660 -5.377 6.935 1.00 0.00 C ATOM 249 C GLY A 16 2.532 -4.184 6.571 1.00 0.00 C ATOM 250 O GLY A 16 2.371 -3.102 7.131 1.00 0.00 O ATOM 0 H GLY A 16 2.123 -7.380 6.531 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.615 -5.067 6.919 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.887 -5.680 7.957 1.00 0.00 H new ATOM 254 N ALA A 17 3.447 -4.379 5.630 1.00 0.00 N ATOM 255 CA ALA A 17 4.329 -3.310 5.183 1.00 0.00 C ATOM 256 C ALA A 17 3.538 -2.242 4.430 1.00 0.00 C ATOM 257 O ALA A 17 3.996 -1.110 4.265 1.00 0.00 O ATOM 258 CB ALA A 17 5.436 -3.872 4.303 1.00 0.00 C ATOM 0 H ALA A 17 3.597 -5.272 5.160 1.00 0.00 H new ATOM 0 HA ALA A 17 4.783 -2.847 6.059 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.088 -3.062 3.976 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.017 -4.599 4.870 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.997 -4.358 3.432 1.00 0.00 H new ATOM 264 N CYS A 18 2.348 -2.612 3.978 1.00 0.00 N ATOM 265 CA CYS A 18 1.483 -1.703 3.246 1.00 0.00 C ATOM 266 C CYS A 18 0.025 -1.961 3.608 1.00 0.00 C ATOM 267 O CYS A 18 -0.279 -2.850 4.400 1.00 0.00 O ATOM 268 CB CYS A 18 1.673 -1.883 1.737 1.00 0.00 C ATOM 269 SG CYS A 18 3.395 -1.811 1.186 1.00 0.00 S ATOM 0 H CYS A 18 1.958 -3.546 4.108 1.00 0.00 H new ATOM 0 HA CYS A 18 1.748 -0.682 3.519 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.250 -2.843 1.442 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.105 -1.111 1.217 1.00 0.00 H new ATOM 0 HG CYS A 18 3.446 -1.976 -0.102 1.00 0.00 H new ATOM 275 N ILE A 19 -0.865 -1.190 3.006 1.00 0.00 N ATOM 276 CA ILE A 19 -2.297 -1.329 3.234 1.00 0.00 C ATOM 277 C ILE A 19 -3.025 -1.371 1.896 1.00 0.00 C ATOM 278 O ILE A 19 -2.426 -1.080 0.857 1.00 0.00 O ATOM 279 CB ILE A 19 -2.862 -0.194 4.131 1.00 0.00 C ATOM 280 CG1 ILE A 19 -2.341 1.184 3.700 1.00 0.00 C ATOM 281 CG2 ILE A 19 -2.521 -0.454 5.591 1.00 0.00 C ATOM 282 CD1 ILE A 19 -3.116 1.809 2.560 1.00 0.00 C ATOM 0 H ILE A 19 -0.618 -0.452 2.347 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.463 -2.264 3.769 1.00 0.00 H new ATOM 0 HB ILE A 19 -3.946 -0.189 4.013 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.371 1.856 4.557 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -1.296 1.090 3.406 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.924 0.350 6.207 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.957 -1.403 5.903 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -1.438 -0.495 5.710 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -2.685 2.780 2.316 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -3.065 1.159 1.686 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -4.157 1.938 2.856 1.00 0.00 H new ATOM 294 N CYS A 20 -4.293 -1.745 1.906 1.00 0.00 N ATOM 295 CA CYS A 20 -5.060 -1.831 0.670 1.00 0.00 C ATOM 296 C CYS A 20 -5.703 -0.486 0.334 1.00 0.00 C ATOM 297 O CYS A 20 -6.447 0.078 1.135 1.00 0.00 O ATOM 298 CB CYS A 20 -6.126 -2.924 0.785 1.00 0.00 C ATOM 299 SG CYS A 20 -6.796 -3.495 -0.814 1.00 0.00 S ATOM 0 H CYS A 20 -4.812 -1.993 2.748 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.379 -2.091 -0.141 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.699 -3.777 1.312 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.947 -2.551 1.397 1.00 0.00 H new ATOM 304 N ARG A 21 -5.410 0.030 -0.855 1.00 0.00 N ATOM 305 CA ARG A 21 -5.967 1.304 -1.290 1.00 0.00 C ATOM 306 C ARG A 21 -7.377 1.120 -1.843 1.00 0.00 C ATOM 307 O ARG A 21 -7.835 -0.001 -2.046 1.00 0.00 O ATOM 308 CB ARG A 21 -5.072 1.972 -2.336 1.00 0.00 C ATOM 309 CG ARG A 21 -3.629 2.139 -1.882 1.00 0.00 C ATOM 310 CD ARG A 21 -3.530 3.029 -0.651 1.00 0.00 C ATOM 311 NE ARG A 21 -3.696 4.448 -0.974 1.00 0.00 N ATOM 312 CZ ARG A 21 -3.876 5.406 -0.061 1.00 0.00 C ATOM 313 NH1 ARG A 21 -3.981 5.092 1.228 1.00 0.00 N ATOM 314 NH2 ARG A 21 -3.949 6.678 -0.440 1.00 0.00 N ATOM 0 H ARG A 21 -4.791 -0.414 -1.533 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.017 1.956 -0.418 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.091 1.379 -3.251 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.483 2.951 -2.582 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.201 1.161 -1.661 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.039 2.569 -2.692 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.291 2.732 0.071 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.562 2.878 -0.174 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.673 4.721 -1.956 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.924 4.117 1.522 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.118 5.827 1.922 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.868 6.921 -1.427 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -4.086 7.411 0.256 1.00 0.00 H new ATOM 328 N GLY A 22 -8.051 2.237 -2.085 1.00 0.00 N ATOM 329 CA GLY A 22 -9.411 2.213 -2.606 1.00 0.00 C ATOM 330 C GLY A 22 -9.523 1.580 -3.983 1.00 0.00 C ATOM 331 O GLY A 22 -10.558 1.016 -4.324 1.00 0.00 O ATOM 0 H GLY A 22 -7.677 3.173 -1.928 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.048 1.666 -1.911 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.792 3.233 -2.652 1.00 0.00 H new ATOM 335 N ASN A 23 -8.462 1.681 -4.776 1.00 0.00 N ATOM 336 CA ASN A 23 -8.456 1.115 -6.126 1.00 0.00 C ATOM 337 C ASN A 23 -8.286 -0.402 -6.105 1.00 0.00 C ATOM 338 O ASN A 23 -8.352 -1.053 -7.146 1.00 0.00 O ATOM 339 CB ASN A 23 -7.355 1.752 -6.983 1.00 0.00 C ATOM 340 CG ASN A 23 -6.014 1.824 -6.277 1.00 0.00 C ATOM 341 OD1 ASN A 23 -5.557 0.862 -5.667 1.00 0.00 O ATOM 342 ND2 ASN A 23 -5.367 2.977 -6.364 1.00 0.00 N ATOM 0 H ASN A 23 -7.595 2.148 -4.511 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.426 1.340 -6.569 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.243 1.179 -7.904 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -7.662 2.758 -7.269 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -4.458 3.087 -5.915 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.778 3.755 -6.880 1.00 0.00 H new ATOM 349 N GLY A 24 -8.078 -0.959 -4.920 1.00 0.00 N ATOM 350 CA GLY A 24 -7.913 -2.391 -4.794 1.00 0.00 C ATOM 351 C GLY A 24 -6.490 -2.846 -5.049 1.00 0.00 C ATOM 352 O GLY A 24 -6.266 -3.918 -5.619 1.00 0.00 O ATOM 0 H GLY A 24 -8.021 -0.442 -4.042 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.214 -2.699 -3.793 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.580 -2.892 -5.496 1.00 0.00 H new ATOM 356 N TYR A 25 -5.528 -2.043 -4.608 1.00 0.00 N ATOM 357 CA TYR A 25 -4.112 -2.369 -4.758 1.00 0.00 C ATOM 358 C TYR A 25 -3.348 -1.913 -3.528 1.00 0.00 C ATOM 359 O TYR A 25 -3.767 -0.988 -2.829 1.00 0.00 O ATOM 360 CB TYR A 25 -3.476 -1.731 -5.996 1.00 0.00 C ATOM 361 CG TYR A 25 -4.043 -2.202 -7.319 1.00 0.00 C ATOM 362 CD1 TYR A 25 -5.229 -1.682 -7.823 1.00 0.00 C ATOM 363 CD2 TYR A 25 -3.388 -3.176 -8.060 1.00 0.00 C ATOM 364 CE1 TYR A 25 -5.747 -2.124 -9.026 1.00 0.00 C ATOM 365 CE2 TYR A 25 -3.898 -3.620 -9.264 1.00 0.00 C ATOM 366 CZ TYR A 25 -5.076 -3.092 -9.742 1.00 0.00 C ATOM 367 OH TYR A 25 -5.588 -3.537 -10.939 1.00 0.00 O ATOM 0 H TYR A 25 -5.704 -1.154 -4.140 1.00 0.00 H new ATOM 0 HA TYR A 25 -4.054 -3.451 -4.878 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.595 -0.649 -5.931 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.405 -1.936 -5.983 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.754 -0.920 -7.266 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.464 -3.594 -7.689 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.672 -1.713 -9.403 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -3.375 -4.378 -9.828 1.00 0.00 H new ATOM 0 HH TYR A 25 -4.993 -4.219 -11.316 1.00 0.00 H new ATOM 377 N CYS A 26 -2.241 -2.579 -3.270 1.00 0.00 N ATOM 378 CA CYS A 26 -1.398 -2.276 -2.118 1.00 0.00 C ATOM 379 C CYS A 26 -0.801 -0.875 -2.208 1.00 0.00 C ATOM 380 O CYS A 26 -0.421 -0.415 -3.285 1.00 0.00 O ATOM 381 CB CYS A 26 -0.258 -3.289 -2.000 1.00 0.00 C ATOM 382 SG CYS A 26 -0.782 -5.031 -1.900 1.00 0.00 S ATOM 0 H CYS A 26 -1.896 -3.345 -3.848 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.037 -2.331 -1.237 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.402 -3.173 -2.860 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.329 -3.051 -1.113 1.00 0.00 H new ATOM 387 N GLY A 27 -0.709 -0.219 -1.064 1.00 0.00 N ATOM 388 CA GLY A 27 -0.143 1.111 -0.993 1.00 0.00 C ATOM 389 C GLY A 27 0.497 1.345 0.358 1.00 0.00 C ATOM 390 O GLY A 27 -0.038 0.906 1.376 1.00 0.00 O ATOM 0 H GLY A 27 -1.022 -0.592 -0.168 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.600 1.239 -1.780 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.922 1.854 -1.166 1.00 0.00 H new ATOM 394 N SER A 28 1.646 2.004 0.372 1.00 0.00 N ATOM 395 CA SER A 28 2.366 2.269 1.610 1.00 0.00 C ATOM 396 C SER A 28 1.524 3.102 2.577 1.00 0.00 C ATOM 397 O SER A 28 0.851 4.053 2.176 1.00 0.00 O ATOM 398 CB SER A 28 3.677 2.988 1.302 1.00 0.00 C ATOM 399 OG SER A 28 4.424 2.292 0.321 1.00 0.00 O ATOM 0 H SER A 28 2.102 2.367 -0.465 1.00 0.00 H new ATOM 0 HA SER A 28 2.579 1.314 2.090 1.00 0.00 H new ATOM 0 HB2 SER A 28 3.467 3.999 0.954 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.267 3.081 2.214 1.00 0.00 H new ATOM 0 HG SER A 28 5.245 2.788 0.122 1.00 0.00 H new ATOM 405 N GLY A 29 1.563 2.732 3.852 1.00 0.00 N ATOM 406 CA GLY A 29 0.808 3.449 4.860 1.00 0.00 C ATOM 407 C GLY A 29 1.466 4.758 5.243 1.00 0.00 C ATOM 408 O GLY A 29 1.300 5.769 4.561 1.00 0.00 O ATOM 0 H GLY A 29 2.107 1.945 4.206 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.198 3.645 4.488 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.703 2.824 5.747 1.00 0.00 H new ATOM 412 N SER A 30 2.223 4.735 6.331 1.00 0.00 N ATOM 413 CA SER A 30 2.928 5.916 6.815 1.00 0.00 C ATOM 414 C SER A 30 4.197 6.157 5.998 1.00 0.00 C ATOM 415 O SER A 30 5.285 6.318 6.550 1.00 0.00 O ATOM 416 CB SER A 30 3.272 5.733 8.293 1.00 0.00 C ATOM 417 OG SER A 30 2.144 5.269 9.018 1.00 0.00 O ATOM 0 H SER A 30 2.366 3.902 6.902 1.00 0.00 H new ATOM 0 HA SER A 30 2.283 6.787 6.702 1.00 0.00 H new ATOM 0 HB2 SER A 30 4.093 5.023 8.395 1.00 0.00 H new ATOM 0 HB3 SER A 30 3.615 6.679 8.711 1.00 0.00 H new ATOM 0 HG SER A 30 2.385 5.157 9.961 1.00 0.00 H new ATOM 423 N ASP A 31 4.042 6.164 4.683 1.00 0.00 N ATOM 424 CA ASP A 31 5.160 6.367 3.767 1.00 0.00 C ATOM 425 C ASP A 31 4.689 7.078 2.505 1.00 0.00 C ATOM 426 O ASP A 31 5.242 8.104 2.109 1.00 0.00 O ATOM 427 CB ASP A 31 5.800 5.010 3.429 1.00 0.00 C ATOM 428 CG ASP A 31 6.706 5.044 2.207 1.00 0.00 C ATOM 429 OD1 ASP A 31 6.180 5.025 1.072 1.00 0.00 O ATOM 430 OD2 ASP A 31 7.940 5.073 2.384 1.00 0.00 O ATOM 0 H ASP A 31 3.143 6.030 4.220 1.00 0.00 H new ATOM 0 HA ASP A 31 5.909 6.998 4.245 1.00 0.00 H new ATOM 0 HB2 ASP A 31 6.377 4.667 4.288 1.00 0.00 H new ATOM 0 HB3 ASP A 31 5.010 4.278 3.263 1.00 0.00 H new ATOM 435 N GLY A 32 3.652 6.536 1.891 1.00 0.00 N ATOM 436 CA GLY A 32 3.110 7.119 0.690 1.00 0.00 C ATOM 437 C GLY A 32 2.001 6.266 0.129 1.00 0.00 C ATOM 438 O GLY A 32 2.245 5.179 -0.390 1.00 0.00 O ATOM 0 H GLY A 32 3.173 5.693 2.209 1.00 0.00 H new ATOM 0 HA2 GLY A 32 2.732 8.118 0.905 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.900 7.230 -0.053 1.00 0.00 H new ATOM 442 N GLY A 33 0.778 6.754 0.254 1.00 0.00 N ATOM 443 CA GLY A 33 -0.386 6.024 -0.228 1.00 0.00 C ATOM 444 C GLY A 33 -0.496 5.985 -1.744 1.00 0.00 C ATOM 445 O GLY A 33 -1.562 6.258 -2.303 1.00 0.00 O ATOM 0 H GLY A 33 0.564 7.653 0.685 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.347 5.003 0.151 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.287 6.482 0.182 1.00 0.00 H new ATOM 449 N VAL A 34 0.596 5.630 -2.403 1.00 0.00 N ATOM 450 CA VAL A 34 0.633 5.532 -3.849 1.00 0.00 C ATOM 451 C VAL A 34 0.878 4.085 -4.250 1.00 0.00 C ATOM 452 O VAL A 34 1.794 3.439 -3.742 1.00 0.00 O ATOM 453 CB VAL A 34 1.739 6.429 -4.451 1.00 0.00 C ATOM 454 CG1 VAL A 34 1.727 6.361 -5.972 1.00 0.00 C ATOM 455 CG2 VAL A 34 1.583 7.868 -3.980 1.00 0.00 C ATOM 0 H VAL A 34 1.480 5.402 -1.948 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.326 5.874 -4.237 1.00 0.00 H new ATOM 0 HB VAL A 34 2.701 6.055 -4.101 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.514 7.001 -6.371 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.898 5.333 -6.292 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.760 6.701 -6.344 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.372 8.481 -4.416 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.611 8.250 -4.293 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.654 7.905 -2.893 1.00 0.00 H new TER 465 VAL A 34