USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 232 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 29 ASN : amide:sc= -0.113 K(o=-0.15,f=-1) USER MOD Set 1.2: A 32 THR OG1 : rot 57:sc= -0.0359 USER MOD Single : A 4 LYS NZ :NH3+ 158:sc= 0 (180deg=-0.302) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 48:sc= 0.181 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.234 X(o=-0.23,f=-0.021) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 48 N LYS A 4 -5.287 -0.937 -1.404 1.00 0.00 N ATOM 49 CA LYS A 4 -4.342 -1.439 -0.411 1.00 0.00 C ATOM 50 C LYS A 4 -4.983 -1.528 0.992 1.00 0.00 C ATOM 51 O LYS A 4 -6.027 -0.918 1.233 1.00 0.00 O ATOM 52 CB LYS A 4 -3.093 -0.543 -0.449 1.00 0.00 C ATOM 53 CG LYS A 4 -1.870 -1.242 -1.036 1.00 0.00 C ATOM 54 CD LYS A 4 -0.958 -0.252 -1.764 1.00 0.00 C ATOM 55 CE LYS A 4 -1.483 -0.006 -3.185 1.00 0.00 C ATOM 56 NZ LYS A 4 -2.122 1.325 -3.318 1.00 0.00 N ATOM 0 HA LYS A 4 -4.048 -2.461 -0.650 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.311 0.349 -1.037 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.862 -0.209 0.563 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.313 -1.734 -0.239 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.191 -2.020 -1.728 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.916 0.689 -1.215 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.059 -0.643 -1.805 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.659 -0.085 -3.895 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.203 -0.782 -3.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -2.125 1.610 -4.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.100 1.277 -2.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.589 2.023 -2.761 1.00 0.00 H new ATOM 70 N PRO A 5 -4.362 -2.267 1.930 1.00 0.00 N ATOM 71 CA PRO A 5 -4.922 -2.498 3.257 1.00 0.00 C ATOM 72 C PRO A 5 -4.867 -1.222 4.095 1.00 0.00 C ATOM 73 O PRO A 5 -3.776 -0.690 4.279 1.00 0.00 O ATOM 74 CB PRO A 5 -4.070 -3.597 3.891 1.00 0.00 C ATOM 75 CG PRO A 5 -2.750 -3.566 3.128 1.00 0.00 C ATOM 76 CD PRO A 5 -3.021 -2.819 1.830 1.00 0.00 C ATOM 0 HA PRO A 5 -5.970 -2.792 3.199 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.915 -3.412 4.954 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -4.553 -4.570 3.804 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -1.977 -3.065 3.710 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -2.394 -4.576 2.927 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -2.288 -2.026 1.681 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -2.943 -3.491 0.975 1.00 0.00 H new ATOM 84 N GLU A 6 -6.028 -0.781 4.600 1.00 0.00 N ATOM 85 CA GLU A 6 -6.246 0.473 5.331 1.00 0.00 C ATOM 86 C GLU A 6 -6.149 1.689 4.396 1.00 0.00 C ATOM 87 O GLU A 6 -5.370 1.713 3.457 1.00 0.00 O ATOM 88 CB GLU A 6 -5.344 0.533 6.582 1.00 0.00 C ATOM 89 CG GLU A 6 -5.547 1.792 7.431 1.00 0.00 C ATOM 90 CD GLU A 6 -5.115 1.570 8.891 1.00 0.00 C ATOM 91 OE1 GLU A 6 -4.053 0.945 9.111 1.00 0.00 O ATOM 92 OE2 GLU A 6 -5.901 1.976 9.779 1.00 0.00 O ATOM 0 H GLU A 6 -6.888 -1.321 4.503 1.00 0.00 H new ATOM 0 HA GLU A 6 -7.267 0.504 5.711 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -5.536 -0.345 7.199 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.301 0.481 6.269 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.975 2.615 7.003 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.597 2.085 7.403 1.00 0.00 H new ATOM 99 N ALA A 7 -6.998 2.699 4.579 1.00 0.00 N ATOM 100 CA ALA A 7 -6.893 3.940 3.805 1.00 0.00 C ATOM 101 C ALA A 7 -5.998 4.969 4.525 1.00 0.00 C ATOM 102 O ALA A 7 -5.905 4.937 5.754 1.00 0.00 O ATOM 103 CB ALA A 7 -8.302 4.471 3.533 1.00 0.00 C ATOM 0 H ALA A 7 -7.764 2.685 5.253 1.00 0.00 H new ATOM 0 HA ALA A 7 -6.410 3.743 2.848 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -8.238 5.395 2.958 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.867 3.730 2.968 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -8.806 4.667 4.479 1.00 0.00 H new ATOM 109 N PRO A 8 -5.362 5.906 3.791 1.00 0.00 N ATOM 110 CA PRO A 8 -4.573 6.963 4.405 1.00 0.00 C ATOM 111 C PRO A 8 -5.484 7.957 5.137 1.00 0.00 C ATOM 112 O PRO A 8 -6.564 8.306 4.659 1.00 0.00 O ATOM 113 CB PRO A 8 -3.780 7.616 3.268 1.00 0.00 C ATOM 114 CG PRO A 8 -4.528 7.252 1.983 1.00 0.00 C ATOM 115 CD PRO A 8 -5.456 6.095 2.351 1.00 0.00 C ATOM 0 HA PRO A 8 -3.890 6.579 5.163 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.727 8.697 3.398 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.755 7.247 3.243 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.096 8.103 1.607 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.833 6.960 1.196 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.482 6.318 2.059 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.165 5.186 1.824 1.00 0.00 H new ATOM 123 N GLY A 9 -5.012 8.415 6.297 1.00 0.00 N ATOM 124 CA GLY A 9 -5.654 9.416 7.143 1.00 0.00 C ATOM 125 C GLY A 9 -4.662 10.521 7.505 1.00 0.00 C ATOM 126 O GLY A 9 -3.783 10.859 6.717 1.00 0.00 O ATOM 0 H GLY A 9 -4.131 8.081 6.688 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.512 9.844 6.624 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.032 8.946 8.051 1.00 0.00 H new ATOM 130 N GLU A 10 -4.765 11.036 8.732 1.00 0.00 N ATOM 131 CA GLU A 10 -3.961 12.164 9.224 1.00 0.00 C ATOM 132 C GLU A 10 -2.783 11.700 10.106 1.00 0.00 C ATOM 133 O GLU A 10 -2.355 12.397 11.025 1.00 0.00 O ATOM 134 CB GLU A 10 -4.893 13.197 9.901 1.00 0.00 C ATOM 135 CG GLU A 10 -5.009 14.488 9.077 1.00 0.00 C ATOM 136 CD GLU A 10 -6.017 14.349 7.929 1.00 0.00 C ATOM 137 OE1 GLU A 10 -5.680 13.664 6.939 1.00 0.00 O ATOM 138 OE2 GLU A 10 -7.125 14.921 8.061 1.00 0.00 O ATOM 0 H GLU A 10 -5.420 10.677 9.426 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.480 12.663 8.383 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.883 12.761 10.034 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.513 13.433 10.895 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.312 15.308 9.728 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.031 14.748 8.671 1.00 0.00 H new ATOM 145 N ASP A 11 -2.264 10.496 9.838 1.00 0.00 N ATOM 146 CA ASP A 11 -1.189 9.870 10.609 1.00 0.00 C ATOM 147 C ASP A 11 -0.433 8.858 9.733 1.00 0.00 C ATOM 148 O ASP A 11 -0.635 7.654 9.837 1.00 0.00 O ATOM 149 CB ASP A 11 -1.779 9.238 11.888 1.00 0.00 C ATOM 150 CG ASP A 11 -0.768 9.242 13.036 1.00 0.00 C ATOM 151 OD1 ASP A 11 0.088 8.332 13.078 1.00 0.00 O ATOM 152 OD2 ASP A 11 -0.877 10.172 13.869 1.00 0.00 O ATOM 0 H ASP A 11 -2.588 9.919 9.062 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.460 10.617 10.922 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.672 9.787 12.187 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -2.089 8.214 11.679 1.00 0.00 H new ATOM 157 N ALA A 12 0.399 9.346 8.806 1.00 0.00 N ATOM 158 CA ALA A 12 1.189 8.495 7.920 1.00 0.00 C ATOM 159 C ALA A 12 2.481 9.212 7.511 1.00 0.00 C ATOM 160 O ALA A 12 2.451 10.250 6.847 1.00 0.00 O ATOM 161 CB ALA A 12 0.355 8.082 6.701 1.00 0.00 C ATOM 0 H ALA A 12 0.541 10.344 8.652 1.00 0.00 H new ATOM 0 HA ALA A 12 1.471 7.585 8.450 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.955 7.448 6.048 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.526 7.532 7.032 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.043 8.972 6.155 1.00 0.00 H new ATOM 167 N SER A 13 3.619 8.659 7.933 1.00 0.00 N ATOM 168 CA SER A 13 4.955 9.144 7.587 1.00 0.00 C ATOM 169 C SER A 13 5.547 8.338 6.424 1.00 0.00 C ATOM 170 O SER A 13 4.905 7.433 5.882 1.00 0.00 O ATOM 171 CB SER A 13 5.854 9.098 8.837 1.00 0.00 C ATOM 172 OG SER A 13 6.152 10.411 9.251 1.00 0.00 O ATOM 0 H SER A 13 3.637 7.840 8.541 1.00 0.00 H new ATOM 0 HA SER A 13 4.889 10.178 7.249 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.352 8.558 9.639 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.774 8.557 8.616 1.00 0.00 H new ATOM 0 HG SER A 13 6.723 10.381 10.047 1.00 0.00 H new ATOM 178 N ALA A 14 6.808 8.622 6.076 1.00 0.00 N ATOM 179 CA ALA A 14 7.573 7.850 5.096 1.00 0.00 C ATOM 180 C ALA A 14 7.692 6.345 5.455 1.00 0.00 C ATOM 181 O ALA A 14 7.965 5.525 4.579 1.00 0.00 O ATOM 182 CB ALA A 14 8.953 8.507 4.948 1.00 0.00 C ATOM 0 H ALA A 14 7.329 9.404 6.473 1.00 0.00 H new ATOM 0 HA ALA A 14 7.039 7.867 4.146 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.545 7.950 4.222 1.00 0.00 H new ATOM 0 HB2 ALA A 14 8.832 9.535 4.606 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.463 8.503 5.911 1.00 0.00 H new ATOM 188 N GLU A 15 7.463 5.977 6.728 1.00 0.00 N ATOM 189 CA GLU A 15 7.457 4.596 7.227 1.00 0.00 C ATOM 190 C GLU A 15 6.113 3.899 6.993 1.00 0.00 C ATOM 191 O GLU A 15 6.067 2.874 6.311 1.00 0.00 O ATOM 192 CB GLU A 15 7.778 4.556 8.734 1.00 0.00 C ATOM 193 CG GLU A 15 8.020 3.103 9.197 1.00 0.00 C ATOM 194 CD GLU A 15 7.562 2.817 10.639 1.00 0.00 C ATOM 195 OE1 GLU A 15 8.217 3.331 11.575 1.00 0.00 O ATOM 196 OE2 GLU A 15 6.579 2.051 10.802 1.00 0.00 O ATOM 0 H GLU A 15 7.271 6.659 7.461 1.00 0.00 H new ATOM 0 HA GLU A 15 8.226 4.065 6.666 1.00 0.00 H new ATOM 0 HB2 GLU A 15 8.661 5.161 8.940 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.954 4.992 9.299 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.498 2.426 8.521 1.00 0.00 H new ATOM 0 HG3 GLU A 15 9.084 2.879 9.114 1.00 0.00 H new ATOM 203 N GLU A 16 5.024 4.447 7.559 1.00 0.00 N ATOM 204 CA GLU A 16 3.663 3.934 7.372 1.00 0.00 C ATOM 205 C GLU A 16 3.369 3.723 5.890 1.00 0.00 C ATOM 206 O GLU A 16 2.756 2.721 5.544 1.00 0.00 O ATOM 207 CB GLU A 16 2.617 4.880 7.996 1.00 0.00 C ATOM 208 CG GLU A 16 2.116 4.428 9.385 1.00 0.00 C ATOM 209 CD GLU A 16 0.643 3.974 9.406 1.00 0.00 C ATOM 210 OE1 GLU A 16 -0.184 4.613 8.726 1.00 0.00 O ATOM 211 OE2 GLU A 16 0.385 2.945 10.084 1.00 0.00 O ATOM 0 H GLU A 16 5.068 5.267 8.165 1.00 0.00 H new ATOM 0 HA GLU A 16 3.596 2.974 7.883 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.049 5.877 8.083 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.765 4.960 7.321 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.743 3.608 9.736 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.242 5.250 10.090 1.00 0.00 H new ATOM 218 N LEU A 17 3.895 4.592 5.015 1.00 0.00 N ATOM 219 CA LEU A 17 3.844 4.403 3.575 1.00 0.00 C ATOM 220 C LEU A 17 4.490 3.093 3.127 1.00 0.00 C ATOM 221 O LEU A 17 3.836 2.327 2.437 1.00 0.00 O ATOM 222 CB LEU A 17 4.500 5.586 2.851 1.00 0.00 C ATOM 223 CG LEU A 17 3.572 6.144 1.763 1.00 0.00 C ATOM 224 CD1 LEU A 17 2.420 6.952 2.377 1.00 0.00 C ATOM 225 CD2 LEU A 17 4.412 6.980 0.797 1.00 0.00 C ATOM 0 H LEU A 17 4.369 5.449 5.298 1.00 0.00 H new ATOM 0 HA LEU A 17 2.789 4.351 3.306 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.738 6.371 3.569 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.441 5.267 2.403 1.00 0.00 H new ATOM 0 HG LEU A 17 3.107 5.326 1.213 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.780 7.334 1.582 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.836 6.310 3.036 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.825 7.786 2.949 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.771 7.386 0.015 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.885 7.798 1.340 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.181 6.352 0.346 1.00 0.00 H new ATOM 237 N SER A 18 5.743 2.816 3.512 1.00 0.00 N ATOM 238 CA SER A 18 6.431 1.557 3.209 1.00 0.00 C ATOM 239 C SER A 18 5.611 0.359 3.688 1.00 0.00 C ATOM 240 O SER A 18 5.368 -0.561 2.910 1.00 0.00 O ATOM 241 CB SER A 18 7.829 1.528 3.844 1.00 0.00 C ATOM 242 OG SER A 18 8.760 0.936 2.961 1.00 0.00 O ATOM 0 H SER A 18 6.313 3.469 4.049 1.00 0.00 H new ATOM 0 HA SER A 18 6.541 1.492 2.127 1.00 0.00 H new ATOM 0 HB2 SER A 18 8.145 2.542 4.089 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.799 0.969 4.779 1.00 0.00 H new ATOM 0 HG SER A 18 9.646 0.926 3.379 1.00 0.00 H new ATOM 248 N ARG A 19 5.098 0.398 4.927 1.00 0.00 N ATOM 249 CA ARG A 19 4.188 -0.638 5.440 1.00 0.00 C ATOM 250 C ARG A 19 2.875 -0.708 4.654 1.00 0.00 C ATOM 251 O ARG A 19 2.322 -1.789 4.513 1.00 0.00 O ATOM 252 CB ARG A 19 3.970 -0.442 6.950 1.00 0.00 C ATOM 253 CG ARG A 19 2.842 -1.333 7.503 1.00 0.00 C ATOM 254 CD ARG A 19 2.978 -1.628 9.004 1.00 0.00 C ATOM 255 NE ARG A 19 1.710 -1.380 9.718 1.00 0.00 N ATOM 256 CZ ARG A 19 1.271 -0.183 10.087 1.00 0.00 C ATOM 257 NH1 ARG A 19 1.990 0.891 9.902 1.00 0.00 N ATOM 258 NH2 ARG A 19 0.092 -0.006 10.630 1.00 0.00 N ATOM 0 H ARG A 19 5.300 1.141 5.596 1.00 0.00 H new ATOM 0 HA ARG A 19 4.658 -1.610 5.292 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.897 -0.664 7.479 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.733 0.603 7.147 1.00 0.00 H new ATOM 0 HG2 ARG A 19 1.883 -0.847 7.321 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.831 -2.275 6.955 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.281 -2.665 9.147 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.765 -1.005 9.429 1.00 0.00 H new ATOM 0 HE ARG A 19 1.129 -2.187 9.944 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.909 0.820 9.466 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.632 1.801 10.194 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.524 -0.804 10.782 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.210 0.930 10.900 1.00 0.00 H new ATOM 272 N TYR A 20 2.399 0.399 4.094 1.00 0.00 N ATOM 273 CA TYR A 20 1.172 0.494 3.307 1.00 0.00 C ATOM 274 C TYR A 20 1.379 0.147 1.816 1.00 0.00 C ATOM 275 O TYR A 20 0.428 -0.170 1.103 1.00 0.00 O ATOM 276 CB TYR A 20 0.623 1.917 3.520 1.00 0.00 C ATOM 277 CG TYR A 20 -0.707 2.226 2.886 1.00 0.00 C ATOM 278 CD1 TYR A 20 -1.699 1.235 2.852 1.00 0.00 C ATOM 279 CD2 TYR A 20 -0.969 3.507 2.357 1.00 0.00 C ATOM 280 CE1 TYR A 20 -2.908 1.498 2.209 1.00 0.00 C ATOM 281 CE2 TYR A 20 -2.199 3.772 1.722 1.00 0.00 C ATOM 282 CZ TYR A 20 -3.160 2.747 1.618 1.00 0.00 C ATOM 283 OH TYR A 20 -4.330 2.933 0.956 1.00 0.00 O ATOM 0 H TYR A 20 2.879 1.295 4.179 1.00 0.00 H new ATOM 0 HA TYR A 20 0.449 -0.249 3.644 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.539 2.093 4.592 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.357 2.626 3.137 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.528 0.277 3.320 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.226 4.286 2.439 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.664 0.728 2.165 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.403 4.753 1.318 1.00 0.00 H new ATOM 0 HH TYR A 20 -5.073 2.613 1.509 1.00 0.00 H new ATOM 293 N TYR A 21 2.634 0.118 1.358 1.00 0.00 N ATOM 294 CA TYR A 21 3.055 -0.168 -0.015 1.00 0.00 C ATOM 295 C TYR A 21 3.638 -1.576 -0.160 1.00 0.00 C ATOM 296 O TYR A 21 3.472 -2.209 -1.202 1.00 0.00 O ATOM 297 CB TYR A 21 4.072 0.896 -0.471 1.00 0.00 C ATOM 298 CG TYR A 21 3.477 1.988 -1.337 1.00 0.00 C ATOM 299 CD1 TYR A 21 2.891 1.633 -2.565 1.00 0.00 C ATOM 300 CD2 TYR A 21 3.541 3.343 -0.953 1.00 0.00 C ATOM 301 CE1 TYR A 21 2.368 2.624 -3.413 1.00 0.00 C ATOM 302 CE2 TYR A 21 3.033 4.344 -1.805 1.00 0.00 C ATOM 303 CZ TYR A 21 2.450 3.982 -3.042 1.00 0.00 C ATOM 304 OH TYR A 21 2.002 4.931 -3.907 1.00 0.00 O ATOM 0 H TYR A 21 3.428 0.304 1.971 1.00 0.00 H new ATOM 0 HA TYR A 21 2.174 -0.128 -0.655 1.00 0.00 H new ATOM 0 HB2 TYR A 21 4.525 1.351 0.410 1.00 0.00 H new ATOM 0 HB3 TYR A 21 4.873 0.405 -1.023 1.00 0.00 H new ATOM 0 HD1 TYR A 21 2.843 0.595 -2.858 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.980 3.614 -0.004 1.00 0.00 H new ATOM 0 HE1 TYR A 21 1.904 2.346 -4.348 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.089 5.383 -1.515 1.00 0.00 H new ATOM 0 HH TYR A 21 2.124 5.819 -3.510 1.00 0.00 H new ATOM 314 N ALA A 22 4.263 -2.098 0.898 1.00 0.00 N ATOM 315 CA ALA A 22 4.841 -3.435 0.965 1.00 0.00 C ATOM 316 C ALA A 22 3.851 -4.484 1.505 1.00 0.00 C ATOM 317 O ALA A 22 4.212 -5.651 1.642 1.00 0.00 O ATOM 318 CB ALA A 22 6.118 -3.364 1.807 1.00 0.00 C ATOM 0 H ALA A 22 4.383 -1.576 1.766 1.00 0.00 H new ATOM 0 HA ALA A 22 5.083 -3.768 -0.044 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.568 -4.355 1.870 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.823 -2.675 1.342 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.874 -3.012 2.809 1.00 0.00 H new ATOM 324 N SER A 23 2.602 -4.082 1.772 1.00 0.00 N ATOM 325 CA SER A 23 1.504 -4.977 2.153 1.00 0.00 C ATOM 326 C SER A 23 0.664 -5.410 0.950 1.00 0.00 C ATOM 327 O SER A 23 0.025 -6.461 0.978 1.00 0.00 O ATOM 328 CB SER A 23 0.587 -4.272 3.147 1.00 0.00 C ATOM 329 OG SER A 23 0.142 -5.165 4.144 1.00 0.00 O ATOM 0 H SER A 23 2.321 -3.102 1.728 1.00 0.00 H new ATOM 0 HA SER A 23 1.956 -5.864 2.596 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.117 -3.440 3.610 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.270 -3.851 2.621 1.00 0.00 H new ATOM 0 HG SER A 23 -0.443 -4.690 4.771 1.00 0.00 H new ATOM 335 N LEU A 24 0.685 -4.631 -0.143 1.00 0.00 N ATOM 336 CA LEU A 24 -0.054 -4.972 -1.357 1.00 0.00 C ATOM 337 C LEU A 24 0.471 -6.284 -1.921 1.00 0.00 C ATOM 338 O LEU A 24 -0.285 -7.222 -2.151 1.00 0.00 O ATOM 339 CB LEU A 24 -0.037 -3.800 -2.360 1.00 0.00 C ATOM 340 CG LEU A 24 0.967 -3.819 -3.538 1.00 0.00 C ATOM 341 CD1 LEU A 24 0.453 -4.696 -4.690 1.00 0.00 C ATOM 342 CD2 LEU A 24 1.248 -2.410 -4.066 1.00 0.00 C ATOM 0 H LEU A 24 1.210 -3.758 -0.205 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.107 -5.132 -1.125 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.038 -3.719 -2.785 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.143 -2.887 -1.792 1.00 0.00 H new ATOM 0 HG LEU A 24 1.895 -4.239 -3.151 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.179 -4.690 -5.503 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.313 -5.717 -4.335 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.498 -4.303 -5.050 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.957 -2.466 -4.892 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.319 -1.960 -4.415 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.669 -1.799 -3.267 1.00 0.00 H new ATOM 354 N ARG A 25 1.799 -6.360 -2.067 1.00 0.00 N ATOM 355 CA ARG A 25 2.535 -7.516 -2.562 1.00 0.00 C ATOM 356 C ARG A 25 2.329 -8.743 -1.690 1.00 0.00 C ATOM 357 O ARG A 25 2.592 -9.836 -2.158 1.00 0.00 O ATOM 358 CB ARG A 25 4.031 -7.191 -2.673 1.00 0.00 C ATOM 359 CG ARG A 25 4.610 -6.660 -1.347 1.00 0.00 C ATOM 360 CD ARG A 25 5.912 -7.355 -0.919 1.00 0.00 C ATOM 361 NE ARG A 25 6.969 -6.391 -0.565 1.00 0.00 N ATOM 362 CZ ARG A 25 7.536 -5.507 -1.380 1.00 0.00 C ATOM 363 NH1 ARG A 25 7.175 -5.394 -2.638 1.00 0.00 N ATOM 364 NH2 ARG A 25 8.472 -4.705 -0.937 1.00 0.00 N ATOM 0 H ARG A 25 2.412 -5.579 -1.831 1.00 0.00 H new ATOM 0 HA ARG A 25 2.142 -7.748 -3.552 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.575 -8.087 -2.972 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.183 -6.449 -3.457 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.795 -5.590 -1.444 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.866 -6.785 -0.560 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.712 -8.002 -0.065 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.263 -7.995 -1.729 1.00 0.00 H new ATOM 0 HE ARG A 25 7.298 -6.403 0.400 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.441 -5.994 -3.014 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.629 -4.706 -3.239 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.769 -4.757 0.037 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.904 -4.028 -1.566 1.00 0.00 H new ATOM 378 N HIS A 26 1.857 -8.570 -0.455 1.00 0.00 N ATOM 379 CA HIS A 26 1.519 -9.651 0.449 1.00 0.00 C ATOM 380 C HIS A 26 0.194 -10.297 0.022 1.00 0.00 C ATOM 381 O HIS A 26 0.153 -11.499 -0.241 1.00 0.00 O ATOM 382 CB HIS A 26 1.472 -9.087 1.877 1.00 0.00 C ATOM 383 CG HIS A 26 1.752 -10.108 2.940 1.00 0.00 C ATOM 384 ND1 HIS A 26 1.059 -10.240 4.120 1.00 0.00 N ATOM 385 CD2 HIS A 26 2.769 -11.026 2.945 1.00 0.00 C ATOM 386 CE1 HIS A 26 1.644 -11.227 4.821 1.00 0.00 C ATOM 387 NE2 HIS A 26 2.684 -11.736 4.142 1.00 0.00 N ATOM 0 H HIS A 26 1.698 -7.646 -0.052 1.00 0.00 H new ATOM 0 HA HIS A 26 2.271 -10.439 0.418 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.198 -8.278 1.963 1.00 0.00 H new ATOM 0 HB3 HIS A 26 0.488 -8.652 2.054 1.00 0.00 H new ATOM 0 HD2 HIS A 26 3.502 -11.173 2.165 1.00 0.00 H new ATOM 0 HE1 HIS A 26 1.322 -11.564 5.795 1.00 0.00 H new ATOM 0 HE2 HIS A 26 3.294 -12.496 4.443 1.00 0.00 H new ATOM 395 N TYR A 27 -0.870 -9.490 -0.115 1.00 0.00 N ATOM 396 CA TYR A 27 -2.172 -9.958 -0.604 1.00 0.00 C ATOM 397 C TYR A 27 -2.088 -10.440 -2.062 1.00 0.00 C ATOM 398 O TYR A 27 -2.697 -11.447 -2.415 1.00 0.00 O ATOM 399 CB TYR A 27 -3.264 -8.879 -0.422 1.00 0.00 C ATOM 400 CG TYR A 27 -3.743 -8.209 -1.705 1.00 0.00 C ATOM 401 CD1 TYR A 27 -4.516 -8.927 -2.642 1.00 0.00 C ATOM 402 CD2 TYR A 27 -3.330 -6.899 -2.006 1.00 0.00 C ATOM 403 CE1 TYR A 27 -4.804 -8.369 -3.901 1.00 0.00 C ATOM 404 CE2 TYR A 27 -3.637 -6.321 -3.252 1.00 0.00 C ATOM 405 CZ TYR A 27 -4.365 -7.064 -4.207 1.00 0.00 C ATOM 406 OH TYR A 27 -4.644 -6.524 -5.423 1.00 0.00 O ATOM 0 H TYR A 27 -0.850 -8.495 0.111 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.459 -10.817 0.003 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.122 -9.335 0.072 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.882 -8.109 0.249 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.888 -9.909 -2.392 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.773 -6.332 -1.275 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -5.360 -8.938 -4.631 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.317 -5.314 -3.477 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.272 -5.619 -5.472 1.00 0.00 H new ATOM 416 N LEU A 28 -1.355 -9.725 -2.925 1.00 0.00 N ATOM 417 CA LEU A 28 -1.228 -10.087 -4.338 1.00 0.00 C ATOM 418 C LEU A 28 -0.623 -11.502 -4.454 1.00 0.00 C ATOM 419 O LEU A 28 -1.113 -12.353 -5.204 1.00 0.00 O ATOM 420 CB LEU A 28 -0.471 -8.961 -5.098 1.00 0.00 C ATOM 421 CG LEU A 28 0.845 -9.360 -5.796 1.00 0.00 C ATOM 422 CD1 LEU A 28 0.582 -10.267 -7.008 1.00 0.00 C ATOM 423 CD2 LEU A 28 1.688 -8.135 -6.194 1.00 0.00 C ATOM 0 H LEU A 28 -0.838 -8.886 -2.664 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.199 -10.154 -4.830 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.143 -8.547 -5.850 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.252 -8.161 -4.391 1.00 0.00 H new ATOM 0 HG LEU A 28 1.427 -9.927 -5.070 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.530 -10.530 -7.478 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.075 -11.174 -6.680 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.046 -9.740 -7.727 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.604 -8.467 -6.682 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.118 -7.509 -6.880 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.939 -7.561 -5.302 1.00 0.00 H new ATOM 435 N ASN A 29 0.408 -11.792 -3.649 1.00 0.00 N ATOM 436 CA ASN A 29 1.027 -13.113 -3.626 1.00 0.00 C ATOM 437 C ASN A 29 0.075 -14.188 -3.091 1.00 0.00 C ATOM 438 O ASN A 29 0.174 -15.348 -3.493 1.00 0.00 O ATOM 439 CB ASN A 29 2.320 -13.075 -2.800 1.00 0.00 C ATOM 440 CG ASN A 29 3.510 -13.689 -3.511 1.00 0.00 C ATOM 441 OD1 ASN A 29 3.646 -13.671 -4.724 1.00 0.00 O ATOM 442 ND2 ASN A 29 4.445 -14.217 -2.754 1.00 0.00 N ATOM 0 H ASN A 29 0.828 -11.122 -3.005 1.00 0.00 H new ATOM 0 HA ASN A 29 1.267 -13.383 -4.655 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.551 -12.040 -2.549 1.00 0.00 H new ATOM 0 HB3 ASN A 29 2.157 -13.602 -1.860 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.284 -14.611 -3.180 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.332 -14.232 -1.740 1.00 0.00 H new ATOM 449 N LEU A 30 -0.893 -13.792 -2.254 1.00 0.00 N ATOM 450 CA LEU A 30 -1.970 -14.645 -1.756 1.00 0.00 C ATOM 451 C LEU A 30 -2.957 -15.079 -2.857 1.00 0.00 C ATOM 452 O LEU A 30 -3.780 -15.958 -2.617 1.00 0.00 O ATOM 453 CB LEU A 30 -2.703 -13.931 -0.596 1.00 0.00 C ATOM 454 CG LEU A 30 -2.414 -14.516 0.790 1.00 0.00 C ATOM 455 CD1 LEU A 30 -3.190 -13.715 1.845 1.00 0.00 C ATOM 456 CD2 LEU A 30 -2.765 -16.009 0.882 1.00 0.00 C ATOM 0 H LEU A 30 -0.946 -12.838 -1.896 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.515 -15.565 -1.388 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.422 -12.878 -0.598 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.777 -13.975 -0.779 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.342 -14.437 0.973 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.989 -14.126 2.834 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.875 -12.672 1.814 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.258 -13.777 1.636 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.541 -16.374 1.884 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -3.826 -16.147 0.674 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.177 -16.567 0.153 1.00 0.00 H new ATOM 468 N VAL A 31 -2.843 -14.509 -4.063 1.00 0.00 N ATOM 469 CA VAL A 31 -3.580 -14.902 -5.273 1.00 0.00 C ATOM 470 C VAL A 31 -2.660 -15.552 -6.320 1.00 0.00 C ATOM 471 O VAL A 31 -3.132 -16.050 -7.339 1.00 0.00 O ATOM 472 CB VAL A 31 -4.342 -13.669 -5.820 1.00 0.00 C ATOM 473 CG1 VAL A 31 -5.057 -13.933 -7.155 1.00 0.00 C ATOM 474 CG2 VAL A 31 -5.356 -13.181 -4.769 1.00 0.00 C ATOM 0 H VAL A 31 -2.208 -13.728 -4.231 1.00 0.00 H new ATOM 0 HA VAL A 31 -4.310 -15.671 -5.020 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.595 -12.900 -6.018 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -5.570 -13.027 -7.479 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.325 -14.225 -7.908 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.784 -14.735 -7.026 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -5.891 -12.314 -5.155 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -6.066 -13.978 -4.551 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -4.829 -12.905 -3.856 1.00 0.00 H new ATOM 484 N THR A 32 -1.343 -15.572 -6.077 1.00 0.00 N ATOM 485 CA THR A 32 -0.354 -16.099 -7.023 1.00 0.00 C ATOM 486 C THR A 32 -0.232 -17.623 -6.856 1.00 0.00 C ATOM 487 O THR A 32 -1.158 -18.356 -7.190 1.00 0.00 O ATOM 488 CB THR A 32 0.970 -15.329 -6.866 1.00 0.00 C ATOM 489 OG1 THR A 32 0.716 -13.945 -6.995 1.00 0.00 O ATOM 490 CG2 THR A 32 2.020 -15.709 -7.921 1.00 0.00 C ATOM 0 H THR A 32 -0.932 -15.220 -5.212 1.00 0.00 H new ATOM 0 HA THR A 32 -0.673 -15.941 -8.053 1.00 0.00 H new ATOM 0 HB THR A 32 1.367 -15.588 -5.885 1.00 0.00 H new ATOM 0 HG1 THR A 32 0.052 -13.671 -6.328 1.00 0.00 H new ATOM 0 HG21 THR A 32 2.929 -15.131 -7.754 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.247 -16.772 -7.842 1.00 0.00 H new ATOM 0 HG23 THR A 32 1.630 -15.494 -8.916 1.00 0.00 H new ATOM 498 N ARG A 33 0.896 -18.132 -6.336 1.00 0.00 N ATOM 499 CA ARG A 33 1.148 -19.567 -6.160 1.00 0.00 C ATOM 500 C ARG A 33 0.083 -20.256 -5.315 1.00 0.00 C ATOM 501 O ARG A 33 -0.299 -21.387 -5.609 1.00 0.00 O ATOM 502 CB ARG A 33 2.530 -19.767 -5.517 1.00 0.00 C ATOM 503 CG ARG A 33 3.257 -20.981 -6.107 1.00 0.00 C ATOM 504 CD ARG A 33 3.221 -22.210 -5.187 1.00 0.00 C ATOM 505 NE ARG A 33 3.573 -23.440 -5.921 1.00 0.00 N ATOM 506 CZ ARG A 33 4.738 -23.740 -6.489 1.00 0.00 C ATOM 507 NH1 ARG A 33 5.779 -22.944 -6.385 1.00 0.00 N ATOM 508 NH2 ARG A 33 4.875 -24.844 -7.187 1.00 0.00 N ATOM 0 H ARG A 33 1.670 -17.547 -6.022 1.00 0.00 H new ATOM 0 HA ARG A 33 1.115 -20.026 -7.148 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.134 -18.872 -5.667 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.416 -19.898 -4.441 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.804 -21.238 -7.065 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.295 -20.714 -6.306 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.915 -22.067 -4.359 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.226 -22.314 -4.755 1.00 0.00 H new ATOM 0 HE ARG A 33 2.838 -24.142 -6.003 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.705 -22.073 -5.859 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.661 -23.197 -6.830 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.085 -25.479 -7.297 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.772 -25.066 -7.619 1.00 0.00 H new