USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 213 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0.195 USER MOD Single : A 18 SER OG : rot -38:sc= 0.0821 USER MOD Single : A 20 TYR OH : rot 180:sc=-0.00951 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 HE2:sc= 0.0373 X(o=0.037,f=-0.45) USER MOD Single : A 27 TYR OH : rot 151:sc= 0.425 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 48 N LYS A 4 9.553 -4.318 4.891 1.00 0.00 N ATOM 49 CA LYS A 4 8.480 -4.034 5.854 1.00 0.00 C ATOM 50 C LYS A 4 7.390 -3.149 5.215 1.00 0.00 C ATOM 51 O LYS A 4 7.691 -2.432 4.261 1.00 0.00 O ATOM 52 CB LYS A 4 9.090 -3.387 7.117 1.00 0.00 C ATOM 53 CG LYS A 4 10.091 -2.237 6.898 1.00 0.00 C ATOM 54 CD LYS A 4 9.426 -0.936 6.411 1.00 0.00 C ATOM 55 CE LYS A 4 9.946 0.301 7.160 1.00 0.00 C ATOM 56 NZ LYS A 4 10.951 1.062 6.388 1.00 0.00 N ATOM 0 HA LYS A 4 7.993 -4.964 6.147 1.00 0.00 H new ATOM 0 HB2 LYS A 4 8.273 -3.013 7.734 1.00 0.00 H new ATOM 0 HB3 LYS A 4 9.591 -4.168 7.690 1.00 0.00 H new ATOM 0 HG2 LYS A 4 10.618 -2.040 7.832 1.00 0.00 H new ATOM 0 HG3 LYS A 4 10.839 -2.549 6.169 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.609 -0.815 5.343 1.00 0.00 H new ATOM 0 HD3 LYS A 4 8.347 -1.011 6.543 1.00 0.00 H new ATOM 0 HE2 LYS A 4 9.107 0.955 7.398 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.384 -0.012 8.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 11.265 1.884 6.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 11.767 0.451 6.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 10.529 1.388 5.495 1.00 0.00 H new ATOM 70 N PRO A 5 6.144 -3.159 5.744 1.00 0.00 N ATOM 71 CA PRO A 5 5.081 -2.275 5.284 1.00 0.00 C ATOM 72 C PRO A 5 5.389 -0.840 5.728 1.00 0.00 C ATOM 73 O PRO A 5 4.975 -0.411 6.804 1.00 0.00 O ATOM 74 CB PRO A 5 3.788 -2.825 5.858 1.00 0.00 C ATOM 75 CG PRO A 5 4.215 -3.618 7.095 1.00 0.00 C ATOM 76 CD PRO A 5 5.693 -3.942 6.878 1.00 0.00 C ATOM 0 HA PRO A 5 4.994 -2.238 4.198 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.099 -2.022 6.121 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.275 -3.462 5.138 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.070 -3.035 8.005 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.625 -4.528 7.202 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.274 -3.700 7.768 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.829 -5.007 6.688 1.00 0.00 H new ATOM 84 N GLU A 6 6.172 -0.126 4.911 1.00 0.00 N ATOM 85 CA GLU A 6 6.513 1.282 5.133 1.00 0.00 C ATOM 86 C GLU A 6 5.243 2.130 5.249 1.00 0.00 C ATOM 87 O GLU A 6 4.215 1.816 4.649 1.00 0.00 O ATOM 88 CB GLU A 6 7.424 1.798 4.006 1.00 0.00 C ATOM 89 CG GLU A 6 8.258 3.017 4.438 1.00 0.00 C ATOM 90 CD GLU A 6 7.903 4.276 3.634 1.00 0.00 C ATOM 91 OE1 GLU A 6 6.729 4.698 3.722 1.00 0.00 O ATOM 92 OE2 GLU A 6 8.807 4.777 2.929 1.00 0.00 O ATOM 0 H GLU A 6 6.591 -0.516 4.067 1.00 0.00 H new ATOM 0 HA GLU A 6 7.059 1.365 6.073 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.093 0.998 3.688 1.00 0.00 H new ATOM 0 HB3 GLU A 6 6.814 2.066 3.143 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.097 3.208 5.499 1.00 0.00 H new ATOM 0 HG3 GLU A 6 9.317 2.794 4.312 1.00 0.00 H new ATOM 99 N ALA A 7 5.329 3.212 6.020 1.00 0.00 N ATOM 100 CA ALA A 7 4.222 4.118 6.259 1.00 0.00 C ATOM 101 C ALA A 7 4.781 5.545 6.350 1.00 0.00 C ATOM 102 O ALA A 7 5.769 5.751 7.063 1.00 0.00 O ATOM 103 CB ALA A 7 3.483 3.697 7.535 1.00 0.00 C ATOM 0 H ALA A 7 6.187 3.483 6.501 1.00 0.00 H new ATOM 0 HA ALA A 7 3.498 4.084 5.445 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.651 4.378 7.715 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.103 2.682 7.417 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.169 3.731 8.381 1.00 0.00 H new ATOM 109 N PRO A 8 4.138 6.520 5.688 1.00 0.00 N ATOM 110 CA PRO A 8 4.518 7.910 5.842 1.00 0.00 C ATOM 111 C PRO A 8 4.169 8.384 7.258 1.00 0.00 C ATOM 112 O PRO A 8 3.140 8.008 7.816 1.00 0.00 O ATOM 113 CB PRO A 8 3.756 8.673 4.761 1.00 0.00 C ATOM 114 CG PRO A 8 2.564 7.780 4.380 1.00 0.00 C ATOM 115 CD PRO A 8 2.930 6.391 4.887 1.00 0.00 C ATOM 0 HA PRO A 8 5.589 8.073 5.724 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.417 9.641 5.131 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.392 8.866 3.897 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.642 8.137 4.839 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.403 7.776 3.302 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.118 5.974 5.483 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.095 5.710 4.052 1.00 0.00 H new ATOM 123 N GLY A 9 5.045 9.224 7.823 1.00 0.00 N ATOM 124 CA GLY A 9 4.851 9.871 9.119 1.00 0.00 C ATOM 125 C GLY A 9 3.782 10.969 9.070 1.00 0.00 C ATOM 126 O GLY A 9 2.880 10.957 8.235 1.00 0.00 O ATOM 0 H GLY A 9 5.928 9.476 7.378 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.565 9.122 9.857 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.795 10.302 9.452 1.00 0.00 H new ATOM 130 N GLU A 10 3.910 11.983 9.935 1.00 0.00 N ATOM 131 CA GLU A 10 3.019 13.157 9.990 1.00 0.00 C ATOM 132 C GLU A 10 3.052 14.075 8.737 1.00 0.00 C ATOM 133 O GLU A 10 2.550 15.197 8.789 1.00 0.00 O ATOM 134 CB GLU A 10 3.279 13.929 11.306 1.00 0.00 C ATOM 135 CG GLU A 10 4.691 14.534 11.408 1.00 0.00 C ATOM 136 CD GLU A 10 4.880 15.422 12.649 1.00 0.00 C ATOM 137 OE1 GLU A 10 4.499 16.610 12.571 1.00 0.00 O ATOM 138 OE2 GLU A 10 5.450 14.919 13.650 1.00 0.00 O ATOM 0 H GLU A 10 4.652 12.014 10.634 1.00 0.00 H new ATOM 0 HA GLU A 10 1.997 12.779 9.982 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.544 14.729 11.397 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.122 13.255 12.148 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.424 13.728 11.431 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.893 15.123 10.513 1.00 0.00 H new ATOM 145 N ASP A 11 3.615 13.601 7.612 1.00 0.00 N ATOM 146 CA ASP A 11 3.885 14.340 6.375 1.00 0.00 C ATOM 147 C ASP A 11 3.561 13.473 5.143 1.00 0.00 C ATOM 148 O ASP A 11 4.420 12.787 4.592 1.00 0.00 O ATOM 149 CB ASP A 11 5.347 14.839 6.371 1.00 0.00 C ATOM 150 CG ASP A 11 5.581 16.108 5.542 1.00 0.00 C ATOM 151 OD1 ASP A 11 4.613 16.683 4.977 1.00 0.00 O ATOM 152 OD2 ASP A 11 6.769 16.497 5.468 1.00 0.00 O ATOM 0 H ASP A 11 3.911 12.628 7.542 1.00 0.00 H new ATOM 0 HA ASP A 11 3.236 15.214 6.326 1.00 0.00 H new ATOM 0 HB2 ASP A 11 5.656 15.029 7.399 1.00 0.00 H new ATOM 0 HB3 ASP A 11 5.988 14.045 5.987 1.00 0.00 H new ATOM 157 N ALA A 12 2.288 13.481 4.739 1.00 0.00 N ATOM 158 CA ALA A 12 1.767 12.796 3.561 1.00 0.00 C ATOM 159 C ALA A 12 0.341 13.279 3.282 1.00 0.00 C ATOM 160 O ALA A 12 -0.513 13.276 4.162 1.00 0.00 O ATOM 161 CB ALA A 12 1.794 11.287 3.777 1.00 0.00 C ATOM 0 H ALA A 12 1.564 13.988 5.248 1.00 0.00 H new ATOM 0 HA ALA A 12 2.393 13.026 2.699 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.403 10.786 2.892 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.820 10.963 3.954 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.179 11.032 4.640 1.00 0.00 H new ATOM 167 N SER A 13 0.100 13.721 2.042 1.00 0.00 N ATOM 168 CA SER A 13 -1.232 14.119 1.586 1.00 0.00 C ATOM 169 C SER A 13 -2.217 12.930 1.570 1.00 0.00 C ATOM 170 O SER A 13 -1.799 11.769 1.687 1.00 0.00 O ATOM 171 CB SER A 13 -1.102 14.804 0.215 1.00 0.00 C ATOM 172 OG SER A 13 -1.419 13.928 -0.850 1.00 0.00 O ATOM 0 H SER A 13 0.824 13.812 1.329 1.00 0.00 H new ATOM 0 HA SER A 13 -1.659 14.832 2.291 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.762 15.671 0.179 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.084 15.173 0.090 1.00 0.00 H new ATOM 0 HG SER A 13 -1.325 14.402 -1.703 1.00 0.00 H new ATOM 178 N PRO A 14 -3.531 13.170 1.367 1.00 0.00 N ATOM 179 CA PRO A 14 -4.503 12.089 1.272 1.00 0.00 C ATOM 180 C PRO A 14 -4.284 11.196 0.037 1.00 0.00 C ATOM 181 O PRO A 14 -4.771 10.066 0.010 1.00 0.00 O ATOM 182 CB PRO A 14 -5.879 12.762 1.277 1.00 0.00 C ATOM 183 CG PRO A 14 -5.635 14.195 0.821 1.00 0.00 C ATOM 184 CD PRO A 14 -4.148 14.450 1.054 1.00 0.00 C ATOM 0 HA PRO A 14 -4.401 11.401 2.111 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.569 12.249 0.607 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.324 12.737 2.272 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.895 14.322 -0.230 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.247 14.897 1.388 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.691 14.890 0.168 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.003 15.156 1.872 1.00 0.00 H new ATOM 192 N GLU A 15 -3.502 11.661 -0.949 1.00 0.00 N ATOM 193 CA GLU A 15 -3.113 10.861 -2.107 1.00 0.00 C ATOM 194 C GLU A 15 -2.122 9.757 -1.722 1.00 0.00 C ATOM 195 O GLU A 15 -2.254 8.616 -2.182 1.00 0.00 O ATOM 196 CB GLU A 15 -2.498 11.766 -3.190 1.00 0.00 C ATOM 197 CG GLU A 15 -3.121 11.502 -4.570 1.00 0.00 C ATOM 198 CD GLU A 15 -2.124 11.714 -5.722 1.00 0.00 C ATOM 199 OE1 GLU A 15 -1.033 11.099 -5.661 1.00 0.00 O ATOM 200 OE2 GLU A 15 -2.471 12.476 -6.654 1.00 0.00 O ATOM 0 H GLU A 15 -3.123 12.608 -0.960 1.00 0.00 H new ATOM 0 HA GLU A 15 -4.011 10.383 -2.499 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.645 12.811 -2.918 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.422 11.597 -3.238 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.498 10.480 -4.604 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.977 12.162 -4.710 1.00 0.00 H new ATOM 207 N GLU A 16 -1.164 10.059 -0.832 1.00 0.00 N ATOM 208 CA GLU A 16 -0.168 9.081 -0.399 1.00 0.00 C ATOM 209 C GLU A 16 -0.824 7.942 0.406 1.00 0.00 C ATOM 210 O GLU A 16 -0.409 6.800 0.289 1.00 0.00 O ATOM 211 CB GLU A 16 0.981 9.759 0.380 1.00 0.00 C ATOM 212 CG GLU A 16 2.363 9.211 -0.031 1.00 0.00 C ATOM 213 CD GLU A 16 3.468 10.271 -0.184 1.00 0.00 C ATOM 214 OE1 GLU A 16 3.606 10.812 -1.314 1.00 0.00 O ATOM 215 OE2 GLU A 16 4.235 10.443 0.785 1.00 0.00 O ATOM 0 H GLU A 16 -1.063 10.977 -0.400 1.00 0.00 H new ATOM 0 HA GLU A 16 0.274 8.632 -1.288 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.951 10.835 0.206 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.834 9.605 1.449 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.682 8.481 0.712 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.259 8.679 -0.976 1.00 0.00 H new ATOM 222 N LEU A 17 -1.906 8.208 1.137 1.00 0.00 N ATOM 223 CA LEU A 17 -2.657 7.138 1.811 1.00 0.00 C ATOM 224 C LEU A 17 -3.182 6.092 0.808 1.00 0.00 C ATOM 225 O LEU A 17 -3.047 4.888 1.034 1.00 0.00 O ATOM 226 CB LEU A 17 -3.771 7.773 2.663 1.00 0.00 C ATOM 227 CG LEU A 17 -4.334 6.909 3.804 1.00 0.00 C ATOM 228 CD1 LEU A 17 -5.301 5.815 3.328 1.00 0.00 C ATOM 229 CD2 LEU A 17 -3.230 6.282 4.665 1.00 0.00 C ATOM 0 H LEU A 17 -2.283 9.145 1.280 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.994 6.585 2.477 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.388 8.699 3.092 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.594 8.045 2.002 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.904 7.608 4.417 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.658 5.246 4.187 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.149 6.275 2.820 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.784 5.147 2.639 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.681 5.682 5.455 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.600 5.647 4.043 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.623 7.071 5.110 1.00 0.00 H new ATOM 241 N SER A 18 -3.678 6.548 -0.355 1.00 0.00 N ATOM 242 CA SER A 18 -4.104 5.656 -1.438 1.00 0.00 C ATOM 243 C SER A 18 -2.949 4.876 -2.078 1.00 0.00 C ATOM 244 O SER A 18 -3.203 3.859 -2.723 1.00 0.00 O ATOM 245 CB SER A 18 -4.847 6.429 -2.525 1.00 0.00 C ATOM 246 OG SER A 18 -5.602 5.520 -3.297 1.00 0.00 O ATOM 0 H SER A 18 -3.793 7.539 -0.566 1.00 0.00 H new ATOM 0 HA SER A 18 -4.770 4.931 -0.971 1.00 0.00 H new ATOM 0 HB2 SER A 18 -5.501 7.176 -2.076 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.139 6.964 -3.158 1.00 0.00 H new ATOM 0 HG SER A 18 -5.095 4.690 -3.414 1.00 0.00 H new ATOM 252 N ARG A 19 -1.694 5.325 -1.898 1.00 0.00 N ATOM 253 CA ARG A 19 -0.475 4.588 -2.268 1.00 0.00 C ATOM 254 C ARG A 19 -0.211 3.445 -1.281 1.00 0.00 C ATOM 255 O ARG A 19 0.276 2.389 -1.682 1.00 0.00 O ATOM 256 CB ARG A 19 0.716 5.570 -2.400 1.00 0.00 C ATOM 257 CG ARG A 19 1.762 5.602 -1.262 1.00 0.00 C ATOM 258 CD ARG A 19 2.962 4.676 -1.448 1.00 0.00 C ATOM 259 NE ARG A 19 4.214 5.426 -1.261 1.00 0.00 N ATOM 260 CZ ARG A 19 5.450 4.950 -1.295 1.00 0.00 C ATOM 261 NH1 ARG A 19 5.672 3.667 -1.461 1.00 0.00 N ATOM 262 NH2 ARG A 19 6.477 5.757 -1.170 1.00 0.00 N ATOM 0 H ARG A 19 -1.496 6.234 -1.480 1.00 0.00 H new ATOM 0 HA ARG A 19 -0.611 4.120 -3.243 1.00 0.00 H new ATOM 0 HB2 ARG A 19 1.239 5.337 -3.327 1.00 0.00 H new ATOM 0 HB3 ARG A 19 0.309 6.575 -2.507 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.126 6.624 -1.155 1.00 0.00 H new ATOM 0 HG3 ARG A 19 1.265 5.341 -0.327 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.911 3.854 -0.734 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.939 4.234 -2.444 1.00 0.00 H new ATOM 0 HE ARG A 19 4.120 6.426 -1.085 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.888 3.023 -1.566 1.00 0.00 H new ATOM 0 HH12 ARG A 19 6.629 3.314 -1.485 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.327 6.758 -1.046 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.426 5.383 -1.197 1.00 0.00 H new ATOM 276 N TYR A 20 -0.538 3.648 0.001 1.00 0.00 N ATOM 277 CA TYR A 20 -0.223 2.727 1.084 1.00 0.00 C ATOM 278 C TYR A 20 -1.174 1.534 1.078 1.00 0.00 C ATOM 279 O TYR A 20 -0.706 0.408 1.025 1.00 0.00 O ATOM 280 CB TYR A 20 -0.270 3.444 2.440 1.00 0.00 C ATOM 281 CG TYR A 20 0.069 2.564 3.634 1.00 0.00 C ATOM 282 CD1 TYR A 20 1.161 1.675 3.578 1.00 0.00 C ATOM 283 CD2 TYR A 20 -0.709 2.636 4.804 1.00 0.00 C ATOM 284 CE1 TYR A 20 1.451 0.837 4.675 1.00 0.00 C ATOM 285 CE2 TYR A 20 -0.405 1.821 5.909 1.00 0.00 C ATOM 286 CZ TYR A 20 0.671 0.910 5.844 1.00 0.00 C ATOM 287 OH TYR A 20 0.921 0.060 6.875 1.00 0.00 O ATOM 0 H TYR A 20 -1.041 4.478 0.315 1.00 0.00 H new ATOM 0 HA TYR A 20 0.790 2.357 0.926 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.424 4.284 2.416 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.268 3.859 2.583 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.778 1.635 2.692 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.543 3.320 4.854 1.00 0.00 H new ATOM 0 HE1 TYR A 20 2.273 0.138 4.618 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.997 1.892 6.810 1.00 0.00 H new ATOM 0 HH TYR A 20 0.295 0.241 7.607 1.00 0.00 H new ATOM 297 N TYR A 21 -2.488 1.782 1.062 1.00 0.00 N ATOM 298 CA TYR A 21 -3.529 0.752 0.987 1.00 0.00 C ATOM 299 C TYR A 21 -3.280 -0.247 -0.159 1.00 0.00 C ATOM 300 O TYR A 21 -3.374 -1.461 0.026 1.00 0.00 O ATOM 301 CB TYR A 21 -4.893 1.448 0.826 1.00 0.00 C ATOM 302 CG TYR A 21 -5.924 1.052 1.850 1.00 0.00 C ATOM 303 CD1 TYR A 21 -5.961 1.705 3.097 1.00 0.00 C ATOM 304 CD2 TYR A 21 -6.871 0.046 1.553 1.00 0.00 C ATOM 305 CE1 TYR A 21 -6.953 1.368 4.040 1.00 0.00 C ATOM 306 CE2 TYR A 21 -7.866 -0.282 2.486 1.00 0.00 C ATOM 307 CZ TYR A 21 -7.914 0.380 3.733 1.00 0.00 C ATOM 308 OH TYR A 21 -8.880 0.084 4.639 1.00 0.00 O ATOM 0 H TYR A 21 -2.866 2.728 1.102 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.512 0.168 1.907 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.744 2.527 0.878 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.284 1.228 -0.167 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -5.229 2.464 3.331 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -6.829 -0.471 0.606 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -6.978 1.866 4.998 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -8.596 -1.042 2.251 1.00 0.00 H new ATOM 0 HH TYR A 21 -9.464 -0.615 4.278 1.00 0.00 H new ATOM 318 N ALA A 22 -2.914 0.277 -1.336 1.00 0.00 N ATOM 319 CA ALA A 22 -2.540 -0.506 -2.506 1.00 0.00 C ATOM 320 C ALA A 22 -1.276 -1.340 -2.238 1.00 0.00 C ATOM 321 O ALA A 22 -1.296 -2.564 -2.416 1.00 0.00 O ATOM 322 CB ALA A 22 -2.369 0.453 -3.689 1.00 0.00 C ATOM 0 H ALA A 22 -2.871 1.283 -1.498 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.324 -1.225 -2.744 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.088 -0.112 -4.578 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.308 0.975 -3.873 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.589 1.179 -3.459 1.00 0.00 H new ATOM 328 N SER A 23 -0.203 -0.697 -1.751 1.00 0.00 N ATOM 329 CA SER A 23 1.046 -1.372 -1.383 1.00 0.00 C ATOM 330 C SER A 23 0.809 -2.456 -0.317 1.00 0.00 C ATOM 331 O SER A 23 1.369 -3.537 -0.435 1.00 0.00 O ATOM 332 CB SER A 23 2.094 -0.362 -0.900 1.00 0.00 C ATOM 333 OG SER A 23 3.371 -0.678 -1.419 1.00 0.00 O ATOM 0 H SER A 23 -0.180 0.312 -1.602 1.00 0.00 H new ATOM 0 HA SER A 23 1.427 -1.862 -2.279 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.808 0.643 -1.211 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.129 -0.360 0.189 1.00 0.00 H new ATOM 0 HG SER A 23 4.025 -0.021 -1.101 1.00 0.00 H new ATOM 339 N LEU A 24 -0.057 -2.198 0.672 1.00 0.00 N ATOM 340 CA LEU A 24 -0.453 -3.106 1.740 1.00 0.00 C ATOM 341 C LEU A 24 -1.158 -4.346 1.208 1.00 0.00 C ATOM 342 O LEU A 24 -0.779 -5.467 1.558 1.00 0.00 O ATOM 343 CB LEU A 24 -1.397 -2.406 2.736 1.00 0.00 C ATOM 344 CG LEU A 24 -0.694 -1.678 3.884 1.00 0.00 C ATOM 345 CD1 LEU A 24 -1.773 -0.997 4.740 1.00 0.00 C ATOM 346 CD2 LEU A 24 0.175 -2.633 4.726 1.00 0.00 C ATOM 0 H LEU A 24 -0.524 -1.294 0.746 1.00 0.00 H new ATOM 0 HA LEU A 24 0.468 -3.407 2.239 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.010 -1.688 2.191 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.074 -3.149 3.157 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.010 -0.932 3.480 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.301 -0.469 5.568 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.329 -0.288 4.127 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.455 -1.751 5.133 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.655 -2.075 5.529 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.453 -3.415 5.153 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.938 -3.085 4.092 1.00 0.00 H new ATOM 358 N ARG A 25 -2.195 -4.170 0.379 1.00 0.00 N ATOM 359 CA ARG A 25 -2.884 -5.306 -0.234 1.00 0.00 C ATOM 360 C ARG A 25 -1.916 -6.131 -1.092 1.00 0.00 C ATOM 361 O ARG A 25 -1.957 -7.360 -1.065 1.00 0.00 O ATOM 362 CB ARG A 25 -4.077 -4.819 -1.065 1.00 0.00 C ATOM 363 CG ARG A 25 -5.120 -5.934 -1.142 1.00 0.00 C ATOM 364 CD ARG A 25 -6.030 -5.800 -2.366 1.00 0.00 C ATOM 365 NE ARG A 25 -6.504 -7.130 -2.794 1.00 0.00 N ATOM 366 CZ ARG A 25 -7.445 -7.390 -3.689 1.00 0.00 C ATOM 367 NH1 ARG A 25 -8.157 -6.438 -4.248 1.00 0.00 N ATOM 368 NH2 ARG A 25 -7.679 -8.634 -4.035 1.00 0.00 N ATOM 0 H ARG A 25 -2.571 -3.258 0.121 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.260 -5.952 0.559 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.512 -3.928 -0.613 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.749 -4.541 -2.067 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -4.614 -6.899 -1.173 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.728 -5.922 -0.238 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.881 -5.161 -2.128 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.488 -5.319 -3.180 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.059 -7.935 -2.353 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.993 -5.463 -3.996 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.874 -6.673 -4.934 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.138 -9.390 -3.616 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.402 -8.845 -4.723 1.00 0.00 H new ATOM 382 N HIS A 26 -1.016 -5.456 -1.814 1.00 0.00 N ATOM 383 CA HIS A 26 0.045 -6.114 -2.568 1.00 0.00 C ATOM 384 C HIS A 26 1.059 -6.834 -1.652 1.00 0.00 C ATOM 385 O HIS A 26 1.555 -7.895 -2.027 1.00 0.00 O ATOM 386 CB HIS A 26 0.711 -5.112 -3.508 1.00 0.00 C ATOM 387 CG HIS A 26 1.218 -5.738 -4.781 1.00 0.00 C ATOM 388 ND1 HIS A 26 1.469 -7.073 -4.996 1.00 0.00 N ATOM 389 CD2 HIS A 26 1.418 -5.083 -5.967 1.00 0.00 C ATOM 390 CE1 HIS A 26 1.786 -7.225 -6.295 1.00 0.00 C ATOM 391 NE2 HIS A 26 1.777 -6.037 -6.920 1.00 0.00 N ATOM 0 H HIS A 26 -1.006 -4.439 -1.889 1.00 0.00 H new ATOM 0 HA HIS A 26 -0.403 -6.901 -3.175 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.003 -4.327 -3.756 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.542 -4.635 -2.989 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.423 -7.814 -4.297 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.316 -4.021 -6.134 1.00 0.00 H new ATOM 0 HE1 HIS A 26 2.015 -8.169 -6.768 1.00 0.00 H new ATOM 398 N TYR A 27 1.301 -6.301 -0.445 1.00 0.00 N ATOM 399 CA TYR A 27 2.148 -6.839 0.625 1.00 0.00 C ATOM 400 C TYR A 27 1.608 -8.139 1.209 1.00 0.00 C ATOM 401 O TYR A 27 2.372 -9.077 1.436 1.00 0.00 O ATOM 402 CB TYR A 27 2.283 -5.809 1.763 1.00 0.00 C ATOM 403 CG TYR A 27 3.709 -5.494 2.105 1.00 0.00 C ATOM 404 CD1 TYR A 27 4.371 -4.469 1.413 1.00 0.00 C ATOM 405 CD2 TYR A 27 4.383 -6.272 3.063 1.00 0.00 C ATOM 406 CE1 TYR A 27 5.738 -4.255 1.640 1.00 0.00 C ATOM 407 CE2 TYR A 27 5.750 -6.050 3.301 1.00 0.00 C ATOM 408 CZ TYR A 27 6.431 -5.072 2.559 1.00 0.00 C ATOM 409 OH TYR A 27 7.778 -4.947 2.690 1.00 0.00 O ATOM 0 H TYR A 27 0.876 -5.415 -0.173 1.00 0.00 H new ATOM 0 HA TYR A 27 3.118 -7.048 0.174 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.773 -4.890 1.475 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.778 -6.189 2.651 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.832 -3.850 0.711 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.853 -7.036 3.613 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.258 -3.468 1.114 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.273 -6.627 4.049 1.00 0.00 H new ATOM 0 HH TYR A 27 8.041 -5.181 3.605 1.00 0.00 H new ATOM 419 N LEU A 28 0.292 -8.195 1.435 1.00 0.00 N ATOM 420 CA LEU A 28 -0.416 -9.411 1.845 1.00 0.00 C ATOM 421 C LEU A 28 -0.149 -10.538 0.846 1.00 0.00 C ATOM 422 O LEU A 28 0.163 -11.643 1.273 1.00 0.00 O ATOM 423 CB LEU A 28 -1.911 -9.087 2.019 1.00 0.00 C ATOM 424 CG LEU A 28 -2.886 -10.256 1.742 1.00 0.00 C ATOM 425 CD1 LEU A 28 -2.851 -11.338 2.821 1.00 0.00 C ATOM 426 CD2 LEU A 28 -4.297 -9.702 1.610 1.00 0.00 C ATOM 0 H LEU A 28 -0.320 -7.385 1.337 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.048 -9.767 2.807 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.072 -8.737 3.039 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.165 -8.261 1.355 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.568 -10.734 0.816 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.557 -12.128 2.567 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.846 -11.756 2.885 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.124 -10.902 3.782 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.992 -10.519 1.415 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.579 -9.200 2.535 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.333 -8.990 0.785 1.00 0.00 H new ATOM 438 N ASN A 29 -0.240 -10.279 -0.462 1.00 0.00 N ATOM 439 CA ASN A 29 0.058 -11.289 -1.484 1.00 0.00 C ATOM 440 C ASN A 29 1.554 -11.663 -1.541 1.00 0.00 C ATOM 441 O ASN A 29 1.902 -12.689 -2.118 1.00 0.00 O ATOM 442 CB ASN A 29 -0.454 -10.799 -2.852 1.00 0.00 C ATOM 443 CG ASN A 29 -1.377 -11.818 -3.510 1.00 0.00 C ATOM 444 OD1 ASN A 29 -1.003 -12.932 -3.826 1.00 0.00 O ATOM 445 ND2 ASN A 29 -2.624 -11.463 -3.739 1.00 0.00 N ATOM 0 H ASN A 29 -0.519 -9.374 -0.840 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.463 -12.206 -1.210 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.986 -9.856 -2.724 1.00 0.00 H new ATOM 0 HB3 ASN A 29 0.394 -10.600 -3.507 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.269 -12.120 -4.178 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -2.945 -10.531 -3.477 1.00 0.00 H new ATOM 452 N LEU A 30 2.427 -10.849 -0.932 1.00 0.00 N ATOM 453 CA LEU A 30 3.878 -11.032 -0.895 1.00 0.00 C ATOM 454 C LEU A 30 4.295 -11.903 0.296 1.00 0.00 C ATOM 455 O LEU A 30 4.868 -12.976 0.119 1.00 0.00 O ATOM 456 CB LEU A 30 4.559 -9.646 -0.858 1.00 0.00 C ATOM 457 CG LEU A 30 5.571 -9.456 -2.006 1.00 0.00 C ATOM 458 CD1 LEU A 30 5.075 -8.390 -2.986 1.00 0.00 C ATOM 459 CD2 LEU A 30 6.956 -9.085 -1.472 1.00 0.00 C ATOM 0 H LEU A 30 2.126 -10.012 -0.433 1.00 0.00 H new ATOM 0 HA LEU A 30 4.201 -11.558 -1.793 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.797 -8.869 -0.917 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.069 -9.521 0.097 1.00 0.00 H new ATOM 0 HG LEU A 30 5.658 -10.406 -2.534 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.801 -8.269 -3.790 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.118 -8.699 -3.406 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.953 -7.442 -2.462 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.646 -8.958 -2.306 1.00 0.00 H new ATOM 0 HD22 LEU A 30 6.892 -8.153 -0.910 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.319 -9.879 -0.819 1.00 0.00 H new ATOM 471 N VAL A 31 3.983 -11.454 1.520 1.00 0.00 N ATOM 472 CA VAL A 31 4.227 -12.224 2.754 1.00 0.00 C ATOM 473 C VAL A 31 3.264 -13.410 2.876 1.00 0.00 C ATOM 474 O VAL A 31 3.557 -14.333 3.627 1.00 0.00 O ATOM 475 CB VAL A 31 4.198 -11.271 3.974 1.00 0.00 C ATOM 476 CG1 VAL A 31 4.041 -11.956 5.337 1.00 0.00 C ATOM 477 CG2 VAL A 31 5.502 -10.455 4.019 1.00 0.00 C ATOM 0 H VAL A 31 3.553 -10.544 1.686 1.00 0.00 H new ATOM 0 HA VAL A 31 5.221 -12.669 2.716 1.00 0.00 H new ATOM 0 HB VAL A 31 3.312 -10.654 3.823 1.00 0.00 H new ATOM 0 HG11 VAL A 31 4.032 -11.202 6.124 1.00 0.00 H new ATOM 0 HG12 VAL A 31 3.105 -12.514 5.358 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.874 -12.640 5.499 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.482 -9.784 4.878 1.00 0.00 H new ATOM 0 HG22 VAL A 31 6.352 -11.132 4.107 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.597 -9.870 3.104 1.00 0.00 H new