USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 221 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 4 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0639) USER MOD Set 1.2: A 27 TYR OH : rot 180:sc= 0 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 180:sc= 0 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 X(o=0,f=-0.13) USER MOD Single : A 29 ASN : amide:sc=-0.00922 X(o=-0.0092,f=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.1 USER MOD ----------------------------------------------------------------- ATOM 48 N LYS A 4 10.559 -4.595 -8.349 1.00 0.00 N ATOM 49 CA LYS A 4 9.693 -4.051 -7.295 1.00 0.00 C ATOM 50 C LYS A 4 9.902 -2.529 -7.158 1.00 0.00 C ATOM 51 O LYS A 4 10.954 -2.013 -7.535 1.00 0.00 O ATOM 52 CB LYS A 4 9.924 -4.781 -5.955 1.00 0.00 C ATOM 53 CG LYS A 4 9.780 -6.304 -6.071 1.00 0.00 C ATOM 54 CD LYS A 4 10.361 -7.010 -4.840 1.00 0.00 C ATOM 55 CE LYS A 4 11.868 -7.253 -4.988 1.00 0.00 C ATOM 56 NZ LYS A 4 12.153 -8.354 -5.942 1.00 0.00 N ATOM 0 HA LYS A 4 8.655 -4.221 -7.579 1.00 0.00 H new ATOM 0 HB2 LYS A 4 10.921 -4.543 -5.585 1.00 0.00 H new ATOM 0 HB3 LYS A 4 9.213 -4.409 -5.217 1.00 0.00 H new ATOM 0 HG2 LYS A 4 8.727 -6.565 -6.181 1.00 0.00 H new ATOM 0 HG3 LYS A 4 10.290 -6.653 -6.969 1.00 0.00 H new ATOM 0 HD2 LYS A 4 10.175 -6.406 -3.952 1.00 0.00 H new ATOM 0 HD3 LYS A 4 9.851 -7.962 -4.691 1.00 0.00 H new ATOM 0 HE2 LYS A 4 12.353 -6.339 -5.331 1.00 0.00 H new ATOM 0 HE3 LYS A 4 12.296 -7.494 -4.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 13.149 -8.639 -5.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 11.540 -9.167 -5.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 11.969 -8.029 -6.913 1.00 0.00 H new ATOM 70 N PRO A 5 8.917 -1.787 -6.624 1.00 0.00 N ATOM 71 CA PRO A 5 9.009 -0.349 -6.455 1.00 0.00 C ATOM 72 C PRO A 5 10.032 -0.078 -5.370 1.00 0.00 C ATOM 73 O PRO A 5 10.008 -0.719 -4.314 1.00 0.00 O ATOM 74 CB PRO A 5 7.610 0.135 -6.065 1.00 0.00 C ATOM 75 CG PRO A 5 6.966 -1.095 -5.434 1.00 0.00 C ATOM 76 CD PRO A 5 7.614 -2.240 -6.200 1.00 0.00 C ATOM 0 HA PRO A 5 9.328 0.175 -7.356 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.655 0.968 -5.363 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.049 0.480 -6.933 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.170 -1.156 -4.365 1.00 0.00 H new ATOM 0 HG3 PRO A 5 5.882 -1.091 -5.552 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.701 -3.124 -5.569 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.006 -2.520 -7.060 1.00 0.00 H new ATOM 84 N GLU A 6 10.951 0.846 -5.641 1.00 0.00 N ATOM 85 CA GLU A 6 11.933 1.180 -4.628 1.00 0.00 C ATOM 86 C GLU A 6 11.249 1.893 -3.440 1.00 0.00 C ATOM 87 O GLU A 6 10.166 2.463 -3.591 1.00 0.00 O ATOM 88 CB GLU A 6 13.064 2.027 -5.257 1.00 0.00 C ATOM 89 CG GLU A 6 14.325 2.139 -4.385 1.00 0.00 C ATOM 90 CD GLU A 6 15.453 2.926 -5.074 1.00 0.00 C ATOM 91 OE1 GLU A 6 15.251 4.139 -5.294 1.00 0.00 O ATOM 92 OE2 GLU A 6 16.522 2.323 -5.332 1.00 0.00 O ATOM 0 H GLU A 6 11.032 1.357 -6.520 1.00 0.00 H new ATOM 0 HA GLU A 6 12.387 0.270 -4.235 1.00 0.00 H new ATOM 0 HB2 GLU A 6 13.338 1.591 -6.218 1.00 0.00 H new ATOM 0 HB3 GLU A 6 12.684 3.029 -5.458 1.00 0.00 H new ATOM 0 HG2 GLU A 6 14.069 2.626 -3.444 1.00 0.00 H new ATOM 0 HG3 GLU A 6 14.682 1.139 -4.139 1.00 0.00 H new ATOM 99 N ALA A 7 11.864 1.855 -2.251 1.00 0.00 N ATOM 100 CA ALA A 7 11.350 2.532 -1.055 1.00 0.00 C ATOM 101 C ALA A 7 11.087 4.013 -1.266 1.00 0.00 C ATOM 102 O ALA A 7 11.837 4.674 -1.992 1.00 0.00 O ATOM 103 CB ALA A 7 12.290 2.281 0.138 1.00 0.00 C ATOM 0 H ALA A 7 12.736 1.351 -2.092 1.00 0.00 H new ATOM 0 HA ALA A 7 10.375 2.098 -0.833 1.00 0.00 H new ATOM 0 HB1 ALA A 7 11.900 2.787 1.021 1.00 0.00 H new ATOM 0 HB2 ALA A 7 12.354 1.210 0.332 1.00 0.00 H new ATOM 0 HB3 ALA A 7 13.283 2.667 -0.093 1.00 0.00 H new ATOM 109 N PRO A 8 10.011 4.541 -0.645 1.00 0.00 N ATOM 110 CA PRO A 8 9.617 5.884 -0.926 1.00 0.00 C ATOM 111 C PRO A 8 10.620 6.857 -0.310 1.00 0.00 C ATOM 112 O PRO A 8 11.442 6.485 0.526 1.00 0.00 O ATOM 113 CB PRO A 8 8.223 6.075 -0.320 1.00 0.00 C ATOM 114 CG PRO A 8 8.278 5.131 0.862 1.00 0.00 C ATOM 115 CD PRO A 8 9.017 3.959 0.242 1.00 0.00 C ATOM 0 HA PRO A 8 9.592 6.077 -1.999 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.046 7.106 -0.014 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.431 5.810 -1.020 1.00 0.00 H new ATOM 0 HG2 PRO A 8 8.814 5.558 1.710 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.286 4.854 1.219 1.00 0.00 H new ATOM 0 HD2 PRO A 8 9.489 3.345 1.009 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.333 3.312 -0.308 1.00 0.00 H new ATOM 123 N GLY A 9 10.510 8.133 -0.673 1.00 0.00 N ATOM 124 CA GLY A 9 11.312 9.156 -0.020 1.00 0.00 C ATOM 125 C GLY A 9 10.946 9.293 1.460 1.00 0.00 C ATOM 126 O GLY A 9 9.770 9.380 1.811 1.00 0.00 O ATOM 0 H GLY A 9 9.885 8.476 -1.402 1.00 0.00 H new ATOM 0 HA2 GLY A 9 12.369 8.906 -0.113 1.00 0.00 H new ATOM 0 HA3 GLY A 9 11.165 10.112 -0.523 1.00 0.00 H new ATOM 130 N GLU A 10 11.945 9.400 2.336 1.00 0.00 N ATOM 131 CA GLU A 10 11.750 9.722 3.759 1.00 0.00 C ATOM 132 C GLU A 10 11.015 11.056 3.971 1.00 0.00 C ATOM 133 O GLU A 10 10.360 11.255 4.991 1.00 0.00 O ATOM 134 CB GLU A 10 13.119 9.755 4.454 1.00 0.00 C ATOM 135 CG GLU A 10 13.635 8.350 4.809 1.00 0.00 C ATOM 136 CD GLU A 10 13.747 7.409 3.596 1.00 0.00 C ATOM 137 OE1 GLU A 10 14.294 7.873 2.562 1.00 0.00 O ATOM 138 OE2 GLU A 10 13.239 6.268 3.701 1.00 0.00 O ATOM 0 H GLU A 10 12.923 9.265 2.080 1.00 0.00 H new ATOM 0 HA GLU A 10 11.119 8.947 4.194 1.00 0.00 H new ATOM 0 HB2 GLU A 10 13.841 10.250 3.804 1.00 0.00 H new ATOM 0 HB3 GLU A 10 13.047 10.352 5.363 1.00 0.00 H new ATOM 0 HG2 GLU A 10 14.614 8.440 5.280 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.967 7.902 5.545 1.00 0.00 H new ATOM 145 N ASP A 11 11.074 11.936 2.970 1.00 0.00 N ATOM 146 CA ASP A 11 10.420 13.235 2.920 1.00 0.00 C ATOM 147 C ASP A 11 9.204 13.215 1.945 1.00 0.00 C ATOM 148 O ASP A 11 8.718 14.274 1.546 1.00 0.00 O ATOM 149 CB ASP A 11 11.501 14.303 2.623 1.00 0.00 C ATOM 150 CG ASP A 11 12.811 14.065 3.408 1.00 0.00 C ATOM 151 OD1 ASP A 11 12.846 14.447 4.604 1.00 0.00 O ATOM 152 OD2 ASP A 11 13.751 13.468 2.821 1.00 0.00 O ATOM 0 H ASP A 11 11.613 11.745 2.125 1.00 0.00 H new ATOM 0 HA ASP A 11 9.971 13.499 3.877 1.00 0.00 H new ATOM 0 HB2 ASP A 11 11.718 14.306 1.555 1.00 0.00 H new ATOM 0 HB3 ASP A 11 11.108 15.289 2.871 1.00 0.00 H new ATOM 157 N ALA A 12 8.712 12.018 1.551 1.00 0.00 N ATOM 158 CA ALA A 12 7.543 11.785 0.680 1.00 0.00 C ATOM 159 C ALA A 12 6.201 11.982 1.425 1.00 0.00 C ATOM 160 O ALA A 12 6.105 11.765 2.633 1.00 0.00 O ATOM 161 CB ALA A 12 7.616 10.369 0.014 1.00 0.00 C ATOM 0 H ALA A 12 9.145 11.144 1.849 1.00 0.00 H new ATOM 0 HA ALA A 12 7.578 12.538 -0.107 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.744 10.221 -0.623 1.00 0.00 H new ATOM 0 HB2 ALA A 12 8.522 10.296 -0.588 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.633 9.603 0.789 1.00 0.00 H new ATOM 167 N SER A 13 5.137 12.364 0.698 1.00 0.00 N ATOM 168 CA SER A 13 3.778 12.500 1.253 1.00 0.00 C ATOM 169 C SER A 13 3.109 11.206 1.687 1.00 0.00 C ATOM 170 O SER A 13 3.362 10.140 1.138 1.00 0.00 O ATOM 171 CB SER A 13 2.864 13.290 0.286 1.00 0.00 C ATOM 172 OG SER A 13 2.090 12.446 -0.551 1.00 0.00 O ATOM 0 H SER A 13 5.195 12.588 -0.295 1.00 0.00 H new ATOM 0 HA SER A 13 3.919 13.059 2.178 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.198 13.930 0.864 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.477 13.945 -0.333 1.00 0.00 H new ATOM 0 HG SER A 13 1.530 12.994 -1.140 1.00 0.00 H new ATOM 178 N PRO A 14 2.197 11.289 2.674 1.00 0.00 N ATOM 179 CA PRO A 14 1.743 10.135 3.408 1.00 0.00 C ATOM 180 C PRO A 14 0.819 9.255 2.579 1.00 0.00 C ATOM 181 O PRO A 14 0.774 8.037 2.713 1.00 0.00 O ATOM 182 CB PRO A 14 0.975 10.642 4.651 1.00 0.00 C ATOM 183 CG PRO A 14 0.720 12.097 4.294 1.00 0.00 C ATOM 184 CD PRO A 14 2.071 12.327 3.638 1.00 0.00 C ATOM 0 HA PRO A 14 2.608 9.531 3.683 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.047 10.092 4.809 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.564 10.543 5.563 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.123 12.238 3.617 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.543 12.734 5.161 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.119 13.309 3.168 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.877 12.285 4.370 1.00 0.00 H new ATOM 192 N GLU A 15 0.065 9.897 1.697 1.00 0.00 N ATOM 193 CA GLU A 15 -0.740 9.203 0.711 1.00 0.00 C ATOM 194 C GLU A 15 0.130 8.383 -0.263 1.00 0.00 C ATOM 195 O GLU A 15 -0.288 7.321 -0.721 1.00 0.00 O ATOM 196 CB GLU A 15 -1.579 10.257 -0.022 1.00 0.00 C ATOM 197 CG GLU A 15 -2.845 9.643 -0.623 1.00 0.00 C ATOM 198 CD GLU A 15 -3.779 9.113 0.473 1.00 0.00 C ATOM 199 OE1 GLU A 15 -4.227 9.944 1.292 1.00 0.00 O ATOM 200 OE2 GLU A 15 -3.976 7.877 0.505 1.00 0.00 O ATOM 0 H GLU A 15 -0.003 10.914 1.648 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.392 8.480 1.201 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.852 11.053 0.671 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.983 10.713 -0.813 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.367 10.391 -1.219 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.574 8.831 -1.297 1.00 0.00 H new ATOM 207 N GLU A 16 1.364 8.828 -0.548 1.00 0.00 N ATOM 208 CA GLU A 16 2.336 8.079 -1.354 1.00 0.00 C ATOM 209 C GLU A 16 2.704 6.756 -0.668 1.00 0.00 C ATOM 210 O GLU A 16 2.713 5.693 -1.298 1.00 0.00 O ATOM 211 CB GLU A 16 3.606 8.925 -1.578 1.00 0.00 C ATOM 212 CG GLU A 16 4.433 8.450 -2.779 1.00 0.00 C ATOM 213 CD GLU A 16 3.824 8.818 -4.146 1.00 0.00 C ATOM 214 OE1 GLU A 16 2.719 9.411 -4.171 1.00 0.00 O ATOM 215 OE2 GLU A 16 4.459 8.469 -5.168 1.00 0.00 O ATOM 0 H GLU A 16 1.717 9.727 -0.221 1.00 0.00 H new ATOM 0 HA GLU A 16 1.881 7.856 -2.319 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.321 9.966 -1.728 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.224 8.889 -0.681 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.433 8.879 -2.711 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.547 7.367 -2.723 1.00 0.00 H new ATOM 222 N LEU A 17 2.960 6.841 0.644 1.00 0.00 N ATOM 223 CA LEU A 17 3.316 5.748 1.539 1.00 0.00 C ATOM 224 C LEU A 17 2.313 4.580 1.403 1.00 0.00 C ATOM 225 O LEU A 17 2.721 3.433 1.205 1.00 0.00 O ATOM 226 CB LEU A 17 3.461 6.334 2.981 1.00 0.00 C ATOM 227 CG LEU A 17 4.855 6.795 3.425 1.00 0.00 C ATOM 228 CD1 LEU A 17 5.962 5.743 3.313 1.00 0.00 C ATOM 229 CD2 LEU A 17 5.231 8.061 2.664 1.00 0.00 C ATOM 0 H LEU A 17 2.920 7.735 1.133 1.00 0.00 H new ATOM 0 HA LEU A 17 4.276 5.305 1.275 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.783 7.183 3.068 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.117 5.578 3.687 1.00 0.00 H new ATOM 0 HG LEU A 17 4.779 6.990 4.495 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.906 6.171 3.651 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.710 4.883 3.933 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.059 5.426 2.275 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.221 8.393 2.976 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.238 7.854 1.594 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.503 8.843 2.877 1.00 0.00 H new ATOM 241 N SER A 18 1.006 4.874 1.413 1.00 0.00 N ATOM 242 CA SER A 18 -0.073 3.894 1.203 1.00 0.00 C ATOM 243 C SER A 18 0.069 3.108 -0.107 1.00 0.00 C ATOM 244 O SER A 18 0.061 1.873 -0.093 1.00 0.00 O ATOM 245 CB SER A 18 -1.434 4.598 1.246 1.00 0.00 C ATOM 246 OG SER A 18 -2.457 3.634 1.102 1.00 0.00 O ATOM 0 H SER A 18 0.660 5.820 1.571 1.00 0.00 H new ATOM 0 HA SER A 18 0.001 3.168 2.013 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.551 5.133 2.188 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.500 5.338 0.449 1.00 0.00 H new ATOM 0 HG SER A 18 -3.331 4.077 1.130 1.00 0.00 H new ATOM 252 N ARG A 19 0.199 3.818 -1.242 1.00 0.00 N ATOM 253 CA ARG A 19 0.366 3.213 -2.573 1.00 0.00 C ATOM 254 C ARG A 19 1.552 2.248 -2.583 1.00 0.00 C ATOM 255 O ARG A 19 1.404 1.103 -3.006 1.00 0.00 O ATOM 256 CB ARG A 19 0.530 4.286 -3.666 1.00 0.00 C ATOM 257 CG ARG A 19 -0.644 5.273 -3.725 1.00 0.00 C ATOM 258 CD ARG A 19 -0.550 6.159 -4.976 1.00 0.00 C ATOM 259 NE ARG A 19 -1.730 7.033 -5.110 1.00 0.00 N ATOM 260 CZ ARG A 19 -1.974 8.153 -4.440 1.00 0.00 C ATOM 261 NH1 ARG A 19 -1.112 8.656 -3.590 1.00 0.00 N ATOM 262 NH2 ARG A 19 -3.111 8.785 -4.612 1.00 0.00 N ATOM 0 H ARG A 19 0.191 4.838 -1.260 1.00 0.00 H new ATOM 0 HA ARG A 19 -0.541 2.651 -2.795 1.00 0.00 H new ATOM 0 HB2 ARG A 19 1.452 4.839 -3.488 1.00 0.00 H new ATOM 0 HB3 ARG A 19 0.634 3.796 -4.634 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.586 4.725 -3.732 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.646 5.897 -2.831 1.00 0.00 H new ATOM 0 HD2 ARG A 19 0.352 6.769 -4.924 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.459 5.531 -5.862 1.00 0.00 H new ATOM 0 HE ARG A 19 -2.434 6.747 -5.790 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.222 8.185 -3.427 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.331 9.519 -3.092 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -3.807 8.416 -5.260 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.299 9.645 -4.098 1.00 0.00 H new ATOM 276 N TYR A 20 2.700 2.702 -2.070 1.00 0.00 N ATOM 277 CA TYR A 20 3.907 1.889 -1.927 1.00 0.00 C ATOM 278 C TYR A 20 3.660 0.599 -1.125 1.00 0.00 C ATOM 279 O TYR A 20 3.930 -0.496 -1.622 1.00 0.00 O ATOM 280 CB TYR A 20 5.024 2.738 -1.304 1.00 0.00 C ATOM 281 CG TYR A 20 6.242 1.908 -0.962 1.00 0.00 C ATOM 282 CD1 TYR A 20 7.136 1.537 -1.982 1.00 0.00 C ATOM 283 CD2 TYR A 20 6.448 1.462 0.359 1.00 0.00 C ATOM 284 CE1 TYR A 20 8.239 0.721 -1.683 1.00 0.00 C ATOM 285 CE2 TYR A 20 7.558 0.652 0.662 1.00 0.00 C ATOM 286 CZ TYR A 20 8.457 0.281 -0.361 1.00 0.00 C ATOM 287 OH TYR A 20 9.548 -0.476 -0.073 1.00 0.00 O ATOM 0 H TYR A 20 2.816 3.659 -1.738 1.00 0.00 H new ATOM 0 HA TYR A 20 4.216 1.565 -2.921 1.00 0.00 H new ATOM 0 HB2 TYR A 20 5.308 3.530 -1.998 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.651 3.223 -0.402 1.00 0.00 H new ATOM 0 HD1 TYR A 20 6.975 1.879 -2.994 1.00 0.00 H new ATOM 0 HD2 TYR A 20 5.754 1.742 1.138 1.00 0.00 H new ATOM 0 HE1 TYR A 20 8.922 0.430 -2.467 1.00 0.00 H new ATOM 0 HE2 TYR A 20 7.722 0.315 1.675 1.00 0.00 H new ATOM 0 HH TYR A 20 9.551 -0.695 0.882 1.00 0.00 H new ATOM 297 N TYR A 21 3.137 0.717 0.102 1.00 0.00 N ATOM 298 CA TYR A 21 2.871 -0.429 0.974 1.00 0.00 C ATOM 299 C TYR A 21 1.963 -1.476 0.321 1.00 0.00 C ATOM 300 O TYR A 21 2.318 -2.658 0.285 1.00 0.00 O ATOM 301 CB TYR A 21 2.258 0.053 2.296 1.00 0.00 C ATOM 302 CG TYR A 21 3.244 0.638 3.282 1.00 0.00 C ATOM 303 CD1 TYR A 21 4.353 -0.118 3.710 1.00 0.00 C ATOM 304 CD2 TYR A 21 3.018 1.922 3.813 1.00 0.00 C ATOM 305 CE1 TYR A 21 5.236 0.413 4.667 1.00 0.00 C ATOM 306 CE2 TYR A 21 3.900 2.462 4.764 1.00 0.00 C ATOM 307 CZ TYR A 21 5.006 1.699 5.200 1.00 0.00 C ATOM 308 OH TYR A 21 5.833 2.187 6.161 1.00 0.00 O ATOM 0 H TYR A 21 2.886 1.614 0.517 1.00 0.00 H new ATOM 0 HA TYR A 21 3.827 -0.917 1.163 1.00 0.00 H new ATOM 0 HB2 TYR A 21 1.499 0.804 2.075 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.748 -0.786 2.770 1.00 0.00 H new ATOM 0 HD1 TYR A 21 4.525 -1.104 3.304 1.00 0.00 H new ATOM 0 HD2 TYR A 21 2.162 2.495 3.488 1.00 0.00 H new ATOM 0 HE1 TYR A 21 6.089 -0.163 4.994 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.734 3.453 5.159 1.00 0.00 H new ATOM 0 HH TYR A 21 5.539 3.085 6.421 1.00 0.00 H new ATOM 318 N ALA A 22 0.813 -1.047 -0.214 1.00 0.00 N ATOM 319 CA ALA A 22 -0.098 -1.917 -0.956 1.00 0.00 C ATOM 320 C ALA A 22 0.606 -2.608 -2.141 1.00 0.00 C ATOM 321 O ALA A 22 0.518 -3.832 -2.283 1.00 0.00 O ATOM 322 CB ALA A 22 -1.309 -1.085 -1.397 1.00 0.00 C ATOM 0 H ALA A 22 0.490 -0.082 -0.142 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.439 -2.727 -0.311 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.002 -1.717 -1.953 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.812 -0.681 -0.519 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.975 -0.265 -2.033 1.00 0.00 H new ATOM 328 N SER A 23 1.361 -1.848 -2.951 1.00 0.00 N ATOM 329 CA SER A 23 2.156 -2.380 -4.066 1.00 0.00 C ATOM 330 C SER A 23 3.157 -3.461 -3.642 1.00 0.00 C ATOM 331 O SER A 23 3.350 -4.427 -4.383 1.00 0.00 O ATOM 332 CB SER A 23 2.925 -1.253 -4.762 1.00 0.00 C ATOM 333 OG SER A 23 2.138 -0.627 -5.751 1.00 0.00 O ATOM 0 H SER A 23 1.436 -0.836 -2.848 1.00 0.00 H new ATOM 0 HA SER A 23 1.438 -2.839 -4.746 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.239 -0.515 -4.024 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.831 -1.655 -5.216 1.00 0.00 H new ATOM 0 HG SER A 23 2.655 0.089 -6.176 1.00 0.00 H new ATOM 339 N LEU A 24 3.783 -3.330 -2.466 1.00 0.00 N ATOM 340 CA LEU A 24 4.731 -4.315 -1.938 1.00 0.00 C ATOM 341 C LEU A 24 4.092 -5.712 -1.879 1.00 0.00 C ATOM 342 O LEU A 24 4.601 -6.671 -2.471 1.00 0.00 O ATOM 343 CB LEU A 24 5.220 -3.843 -0.551 1.00 0.00 C ATOM 344 CG LEU A 24 6.597 -4.369 -0.109 1.00 0.00 C ATOM 345 CD1 LEU A 24 6.672 -5.900 -0.046 1.00 0.00 C ATOM 346 CD2 LEU A 24 7.713 -3.820 -1.003 1.00 0.00 C ATOM 0 H LEU A 24 3.643 -2.529 -1.850 1.00 0.00 H new ATOM 0 HA LEU A 24 5.591 -4.395 -2.602 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.251 -2.753 -0.550 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.482 -4.142 0.194 1.00 0.00 H new ATOM 0 HG LEU A 24 6.741 -4.004 0.908 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.670 -6.203 0.272 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.936 -6.271 0.667 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.464 -6.315 -1.032 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.674 -4.209 -0.666 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.538 -4.128 -2.034 1.00 0.00 H new ATOM 0 HD23 LEU A 24 7.722 -2.732 -0.946 1.00 0.00 H new ATOM 358 N ARG A 25 2.953 -5.813 -1.177 1.00 0.00 N ATOM 359 CA ARG A 25 2.175 -7.052 -1.058 1.00 0.00 C ATOM 360 C ARG A 25 1.681 -7.538 -2.421 1.00 0.00 C ATOM 361 O ARG A 25 1.690 -8.742 -2.669 1.00 0.00 O ATOM 362 CB ARG A 25 0.982 -6.864 -0.108 1.00 0.00 C ATOM 363 CG ARG A 25 1.362 -6.472 1.327 1.00 0.00 C ATOM 364 CD ARG A 25 2.235 -7.530 2.017 1.00 0.00 C ATOM 365 NE ARG A 25 2.302 -7.318 3.476 1.00 0.00 N ATOM 366 CZ ARG A 25 2.999 -6.392 4.128 1.00 0.00 C ATOM 367 NH1 ARG A 25 3.767 -5.532 3.501 1.00 0.00 N ATOM 368 NH2 ARG A 25 2.927 -6.310 5.437 1.00 0.00 N ATOM 0 H ARG A 25 2.543 -5.028 -0.671 1.00 0.00 H new ATOM 0 HA ARG A 25 2.840 -7.810 -0.644 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.325 -6.097 -0.518 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.409 -7.791 -0.078 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.895 -5.521 1.311 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.454 -6.319 1.910 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.834 -8.522 1.812 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.241 -7.500 1.599 1.00 0.00 H new ATOM 0 HE ARG A 25 1.750 -7.955 4.050 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.842 -5.562 2.484 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.289 -4.834 4.031 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.335 -6.958 5.957 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.463 -5.598 5.934 1.00 0.00 H new ATOM 382 N HIS A 26 1.301 -6.612 -3.308 1.00 0.00 N ATOM 383 CA HIS A 26 0.846 -6.909 -4.665 1.00 0.00 C ATOM 384 C HIS A 26 1.878 -7.716 -5.462 1.00 0.00 C ATOM 385 O HIS A 26 1.550 -8.773 -5.998 1.00 0.00 O ATOM 386 CB HIS A 26 0.513 -5.603 -5.397 1.00 0.00 C ATOM 387 CG HIS A 26 -0.468 -5.802 -6.515 1.00 0.00 C ATOM 388 ND1 HIS A 26 -0.263 -6.536 -7.662 1.00 0.00 N ATOM 389 CD2 HIS A 26 -1.734 -5.290 -6.562 1.00 0.00 C ATOM 390 CE1 HIS A 26 -1.390 -6.456 -8.392 1.00 0.00 C ATOM 391 NE2 HIS A 26 -2.312 -5.709 -7.761 1.00 0.00 N ATOM 0 H HIS A 26 1.302 -5.614 -3.095 1.00 0.00 H new ATOM 0 HA HIS A 26 -0.049 -7.526 -4.585 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.106 -4.885 -4.685 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.430 -5.170 -5.796 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -2.202 -4.674 -5.809 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -1.534 -6.927 -9.353 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -3.251 -5.491 -8.094 1.00 0.00 H new ATOM 399 N TYR A 27 3.127 -7.232 -5.534 1.00 0.00 N ATOM 400 CA TYR A 27 4.211 -7.986 -6.166 1.00 0.00 C ATOM 401 C TYR A 27 4.468 -9.299 -5.431 1.00 0.00 C ATOM 402 O TYR A 27 4.560 -10.338 -6.081 1.00 0.00 O ATOM 403 CB TYR A 27 5.502 -7.165 -6.236 1.00 0.00 C ATOM 404 CG TYR A 27 6.674 -7.963 -6.788 1.00 0.00 C ATOM 405 CD1 TYR A 27 7.431 -8.782 -5.924 1.00 0.00 C ATOM 406 CD2 TYR A 27 7.000 -7.910 -8.158 1.00 0.00 C ATOM 407 CE1 TYR A 27 8.509 -9.536 -6.420 1.00 0.00 C ATOM 408 CE2 TYR A 27 8.090 -8.649 -8.660 1.00 0.00 C ATOM 409 CZ TYR A 27 8.852 -9.457 -7.784 1.00 0.00 C ATOM 410 OH TYR A 27 9.936 -10.150 -8.224 1.00 0.00 O ATOM 0 H TYR A 27 3.407 -6.324 -5.163 1.00 0.00 H new ATOM 0 HA TYR A 27 3.893 -8.210 -7.184 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.337 -6.288 -6.862 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.752 -6.802 -5.239 1.00 0.00 H new ATOM 0 HD1 TYR A 27 7.181 -8.830 -4.874 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.411 -7.300 -8.827 1.00 0.00 H new ATOM 0 HE1 TYR A 27 9.073 -10.175 -5.756 1.00 0.00 H new ATOM 0 HE2 TYR A 27 8.342 -8.599 -9.709 1.00 0.00 H new ATOM 0 HH TYR A 27 10.051 -10.002 -9.186 1.00 0.00 H new ATOM 420 N LEU A 28 4.584 -9.266 -4.093 1.00 0.00 N ATOM 421 CA LEU A 28 4.803 -10.481 -3.308 1.00 0.00 C ATOM 422 C LEU A 28 3.771 -11.560 -3.637 1.00 0.00 C ATOM 423 O LEU A 28 4.153 -12.715 -3.788 1.00 0.00 O ATOM 424 CB LEU A 28 4.808 -10.177 -1.801 1.00 0.00 C ATOM 425 CG LEU A 28 6.179 -9.792 -1.220 1.00 0.00 C ATOM 426 CD1 LEU A 28 5.986 -9.481 0.265 1.00 0.00 C ATOM 427 CD2 LEU A 28 7.207 -10.925 -1.343 1.00 0.00 C ATOM 0 H LEU A 28 4.529 -8.412 -3.539 1.00 0.00 H new ATOM 0 HA LEU A 28 5.785 -10.867 -3.581 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.107 -9.365 -1.607 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.437 -11.052 -1.268 1.00 0.00 H new ATOM 0 HG LEU A 28 6.558 -8.936 -1.779 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.943 -9.204 0.706 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.283 -8.655 0.375 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.594 -10.362 0.773 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.157 -10.602 -0.918 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.848 -11.802 -0.804 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.347 -11.177 -2.394 1.00 0.00 H new ATOM 439 N ASN A 29 2.500 -11.201 -3.844 1.00 0.00 N ATOM 440 CA ASN A 29 1.464 -12.156 -4.223 1.00 0.00 C ATOM 441 C ASN A 29 1.842 -13.001 -5.451 1.00 0.00 C ATOM 442 O ASN A 29 1.584 -14.200 -5.453 1.00 0.00 O ATOM 443 CB ASN A 29 0.131 -11.422 -4.421 1.00 0.00 C ATOM 444 CG ASN A 29 -1.040 -12.390 -4.408 1.00 0.00 C ATOM 445 OD1 ASN A 29 -1.723 -12.590 -5.399 1.00 0.00 O ATOM 446 ND2 ASN A 29 -1.295 -13.034 -3.286 1.00 0.00 N ATOM 0 H ASN A 29 2.165 -10.242 -3.753 1.00 0.00 H new ATOM 0 HA ASN A 29 1.357 -12.870 -3.406 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.001 -10.680 -3.633 1.00 0.00 H new ATOM 0 HB3 ASN A 29 0.148 -10.881 -5.367 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.065 -13.702 -3.245 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -0.722 -12.865 -2.459 1.00 0.00 H new ATOM 453 N LEU A 30 2.543 -12.434 -6.442 1.00 0.00 N ATOM 454 CA LEU A 30 3.016 -13.162 -7.624 1.00 0.00 C ATOM 455 C LEU A 30 3.959 -14.332 -7.275 1.00 0.00 C ATOM 456 O LEU A 30 4.011 -15.317 -8.015 1.00 0.00 O ATOM 457 CB LEU A 30 3.705 -12.154 -8.564 1.00 0.00 C ATOM 458 CG LEU A 30 4.015 -12.698 -9.971 1.00 0.00 C ATOM 459 CD1 LEU A 30 2.728 -12.931 -10.768 1.00 0.00 C ATOM 460 CD2 LEU A 30 4.906 -11.711 -10.728 1.00 0.00 C ATOM 0 H LEU A 30 2.800 -11.447 -6.444 1.00 0.00 H new ATOM 0 HA LEU A 30 2.158 -13.619 -8.116 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.069 -11.274 -8.661 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.636 -11.825 -8.103 1.00 0.00 H new ATOM 0 HG LEU A 30 4.532 -13.651 -9.857 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.977 -13.315 -11.757 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.102 -13.654 -10.245 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.188 -11.990 -10.870 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.121 -12.103 -11.722 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.393 -10.753 -10.819 1.00 0.00 H new ATOM 0 HD23 LEU A 30 5.840 -11.572 -10.183 1.00 0.00 H new ATOM 472 N VAL A 31 4.652 -14.245 -6.131 1.00 0.00 N ATOM 473 CA VAL A 31 5.602 -15.237 -5.608 1.00 0.00 C ATOM 474 C VAL A 31 5.110 -15.934 -4.326 1.00 0.00 C ATOM 475 O VAL A 31 5.786 -16.834 -3.828 1.00 0.00 O ATOM 476 CB VAL A 31 7.010 -14.619 -5.432 1.00 0.00 C ATOM 477 CG1 VAL A 31 7.568 -14.118 -6.774 1.00 0.00 C ATOM 478 CG2 VAL A 31 7.066 -13.450 -4.440 1.00 0.00 C ATOM 0 H VAL A 31 4.560 -13.439 -5.513 1.00 0.00 H new ATOM 0 HA VAL A 31 5.673 -16.026 -6.357 1.00 0.00 H new ATOM 0 HB VAL A 31 7.613 -15.433 -5.030 1.00 0.00 H new ATOM 0 HG11 VAL A 31 8.558 -13.689 -6.619 1.00 0.00 H new ATOM 0 HG12 VAL A 31 7.639 -14.952 -7.473 1.00 0.00 H new ATOM 0 HG13 VAL A 31 6.903 -13.357 -7.183 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.088 -13.076 -4.376 1.00 0.00 H new ATOM 0 HG22 VAL A 31 6.408 -12.651 -4.781 1.00 0.00 H new ATOM 0 HG23 VAL A 31 6.743 -13.791 -3.457 1.00 0.00 H new ATOM 488 N THR A 32 3.922 -15.570 -3.813 1.00 0.00 N ATOM 489 CA THR A 32 3.322 -16.099 -2.573 1.00 0.00 C ATOM 490 C THR A 32 1.886 -16.617 -2.757 1.00 0.00 C ATOM 491 O THR A 32 1.246 -17.030 -1.791 1.00 0.00 O ATOM 492 CB THR A 32 3.416 -15.097 -1.401 1.00 0.00 C ATOM 493 OG1 THR A 32 2.518 -14.021 -1.561 1.00 0.00 O ATOM 494 CG2 THR A 32 4.830 -14.550 -1.159 1.00 0.00 C ATOM 0 H THR A 32 3.330 -14.874 -4.266 1.00 0.00 H new ATOM 0 HA THR A 32 3.927 -16.968 -2.312 1.00 0.00 H new ATOM 0 HB THR A 32 3.140 -15.677 -0.520 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.603 -13.408 -0.801 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.812 -13.854 -0.320 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.505 -15.375 -0.932 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.178 -14.032 -2.053 1.00 0.00 H new