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+ 158:sc= 0 (180deg=-0.0969) USER MOD Single : A 13 SER OG : rot 180:sc= 0.303 USER MOD Single : A 18 SER OG : rot -44:sc= 0.842 USER MOD Single : A 20 TYR OH : rot 180:sc= -0.398 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= -0.0945 X(o=-0.094,f=-0.27) USER MOD Single : A 27 TYR OH : rot 97:sc= 0.249 USER MOD Single : A 29 ASN : amide:sc= -0.0152 K(o=-0.015,f=-0.61) USER MOD ----------------------------------------------------------------- ATOM 48 N LYS A 4 6.954 -4.517 9.486 1.00 0.00 N ATOM 49 CA LYS A 4 5.916 -3.510 9.443 1.00 0.00 C ATOM 50 C LYS A 4 5.712 -3.007 8.000 1.00 0.00 C ATOM 51 O LYS A 4 6.635 -3.066 7.198 1.00 0.00 O ATOM 52 CB LYS A 4 6.232 -2.419 10.492 1.00 0.00 C ATOM 53 CG LYS A 4 7.497 -1.569 10.248 1.00 0.00 C ATOM 54 CD LYS A 4 7.345 -0.638 9.038 1.00 0.00 C ATOM 55 CE LYS A 4 7.937 0.758 9.227 1.00 0.00 C ATOM 56 NZ LYS A 4 8.841 1.122 8.121 1.00 0.00 N ATOM 0 HA LYS A 4 4.947 -3.922 9.723 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.376 -1.746 10.552 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.328 -2.900 11.465 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.711 -0.975 11.137 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.351 -2.228 10.092 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.820 -1.105 8.175 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.285 -0.539 8.804 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.131 1.489 9.294 1.00 0.00 H new ATOM 0 HE3 LYS A 4 8.482 0.797 10.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 8.928 2.157 8.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.779 0.704 8.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 8.455 0.762 7.225 1.00 0.00 H new ATOM 70 N PRO A 5 4.528 -2.470 7.670 1.00 0.00 N ATOM 71 CA PRO A 5 4.253 -1.868 6.369 1.00 0.00 C ATOM 72 C PRO A 5 4.939 -0.503 6.228 1.00 0.00 C ATOM 73 O PRO A 5 4.886 0.330 7.134 1.00 0.00 O ATOM 74 CB PRO A 5 2.734 -1.759 6.289 1.00 0.00 C ATOM 75 CG PRO A 5 2.258 -1.754 7.744 1.00 0.00 C ATOM 76 CD PRO A 5 3.382 -2.356 8.560 1.00 0.00 C ATOM 0 HA PRO A 5 4.648 -2.469 5.550 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.431 -0.849 5.772 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.307 -2.597 5.737 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.035 -0.740 8.077 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.342 -2.334 7.856 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.619 -1.726 9.417 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.097 -3.333 8.951 1.00 0.00 H new ATOM 84 N GLU A 6 5.603 -0.276 5.088 1.00 0.00 N ATOM 85 CA GLU A 6 6.317 0.973 4.811 1.00 0.00 C ATOM 86 C GLU A 6 5.404 2.193 4.907 1.00 0.00 C ATOM 87 O GLU A 6 4.220 2.119 4.593 1.00 0.00 O ATOM 88 CB GLU A 6 6.960 0.914 3.424 1.00 0.00 C ATOM 89 CG GLU A 6 8.197 1.830 3.322 1.00 0.00 C ATOM 90 CD GLU A 6 9.352 1.222 2.511 1.00 0.00 C ATOM 91 OE1 GLU A 6 9.092 0.311 1.695 1.00 0.00 O ATOM 92 OE2 GLU A 6 10.502 1.673 2.740 1.00 0.00 O ATOM 0 H GLU A 6 5.659 -0.957 4.330 1.00 0.00 H new ATOM 0 HA GLU A 6 7.090 1.080 5.572 1.00 0.00 H new ATOM 0 HB2 GLU A 6 7.250 -0.113 3.202 1.00 0.00 H new ATOM 0 HB3 GLU A 6 6.228 1.208 2.672 1.00 0.00 H new ATOM 0 HG2 GLU A 6 7.902 2.774 2.865 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.552 2.059 4.327 1.00 0.00 H new ATOM 99 N ALA A 7 5.965 3.331 5.308 1.00 0.00 N ATOM 100 CA ALA A 7 5.223 4.561 5.454 1.00 0.00 C ATOM 101 C ALA A 7 6.175 5.740 5.236 1.00 0.00 C ATOM 102 O ALA A 7 7.317 5.686 5.702 1.00 0.00 O ATOM 103 CB ALA A 7 4.569 4.598 6.840 1.00 0.00 C ATOM 0 H ALA A 7 6.955 3.417 5.540 1.00 0.00 H new ATOM 0 HA ALA A 7 4.427 4.626 4.712 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.008 5.526 6.953 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.893 3.750 6.946 1.00 0.00 H new ATOM 0 HB3 ALA A 7 5.341 4.545 7.608 1.00 0.00 H new ATOM 109 N PRO A 8 5.733 6.788 4.524 1.00 0.00 N ATOM 110 CA PRO A 8 6.503 8.013 4.395 1.00 0.00 C ATOM 111 C PRO A 8 6.603 8.715 5.760 1.00 0.00 C ATOM 112 O PRO A 8 5.745 8.542 6.624 1.00 0.00 O ATOM 113 CB PRO A 8 5.775 8.838 3.332 1.00 0.00 C ATOM 114 CG PRO A 8 4.351 8.271 3.272 1.00 0.00 C ATOM 115 CD PRO A 8 4.403 6.920 3.959 1.00 0.00 C ATOM 0 HA PRO A 8 7.535 7.846 4.086 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.765 9.896 3.596 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.271 8.756 2.365 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.646 8.935 3.773 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.016 8.170 2.240 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.644 6.853 4.738 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.203 6.117 3.249 1.00 0.00 H new ATOM 123 N GLY A 9 7.674 9.497 5.946 1.00 0.00 N ATOM 124 CA GLY A 9 7.905 10.309 7.141 1.00 0.00 C ATOM 125 C GLY A 9 6.927 11.489 7.241 1.00 0.00 C ATOM 126 O GLY A 9 5.797 11.448 6.742 1.00 0.00 O ATOM 0 H GLY A 9 8.418 9.583 5.254 1.00 0.00 H new ATOM 0 HA2 GLY A 9 7.807 9.683 8.028 1.00 0.00 H new ATOM 0 HA3 GLY A 9 8.927 10.687 7.129 1.00 0.00 H new ATOM 130 N GLU A 10 7.353 12.593 7.864 1.00 0.00 N ATOM 131 CA GLU A 10 6.553 13.838 7.946 1.00 0.00 C ATOM 132 C GLU A 10 6.453 14.588 6.594 1.00 0.00 C ATOM 133 O GLU A 10 6.411 15.806 6.549 1.00 0.00 O ATOM 134 CB GLU A 10 7.066 14.723 9.112 1.00 0.00 C ATOM 135 CG GLU A 10 5.936 15.246 10.030 1.00 0.00 C ATOM 136 CD GLU A 10 5.557 16.745 9.936 1.00 0.00 C ATOM 137 OE1 GLU A 10 5.872 17.439 8.942 1.00 0.00 O ATOM 138 OE2 GLU A 10 4.936 17.209 10.914 1.00 0.00 O ATOM 0 H GLU A 10 8.259 12.657 8.328 1.00 0.00 H new ATOM 0 HA GLU A 10 5.522 13.564 8.171 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.773 14.149 9.710 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.612 15.572 8.701 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.040 14.661 9.822 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.220 15.038 11.061 1.00 0.00 H new ATOM 145 N ASP A 11 6.423 13.856 5.474 1.00 0.00 N ATOM 146 CA ASP A 11 6.355 14.376 4.110 1.00 0.00 C ATOM 147 C ASP A 11 5.620 13.365 3.225 1.00 0.00 C ATOM 148 O ASP A 11 6.231 12.451 2.655 1.00 0.00 O ATOM 149 CB ASP A 11 7.765 14.676 3.562 1.00 0.00 C ATOM 150 CG ASP A 11 8.192 16.150 3.613 1.00 0.00 C ATOM 151 OD1 ASP A 11 7.317 17.038 3.692 1.00 0.00 O ATOM 152 OD2 ASP A 11 9.414 16.369 3.464 1.00 0.00 O ATOM 0 H ASP A 11 6.447 12.837 5.499 1.00 0.00 H new ATOM 0 HA ASP A 11 5.804 15.317 4.110 1.00 0.00 H new ATOM 0 HB2 ASP A 11 8.488 14.086 4.125 1.00 0.00 H new ATOM 0 HB3 ASP A 11 7.814 14.337 2.527 1.00 0.00 H new ATOM 157 N ALA A 12 4.302 13.510 3.141 1.00 0.00 N ATOM 158 CA ALA A 12 3.420 12.709 2.305 1.00 0.00 C ATOM 159 C ALA A 12 2.051 13.375 2.226 1.00 0.00 C ATOM 160 O ALA A 12 1.387 13.588 3.246 1.00 0.00 O ATOM 161 CB ALA A 12 3.329 11.289 2.861 1.00 0.00 C ATOM 0 H ALA A 12 3.800 14.218 3.676 1.00 0.00 H new ATOM 0 HA ALA A 12 3.821 12.643 1.294 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.668 10.694 2.232 1.00 0.00 H new ATOM 0 HB2 ALA A 12 4.321 10.839 2.873 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.933 11.320 3.876 1.00 0.00 H new ATOM 167 N SER A 13 1.658 13.758 1.010 1.00 0.00 N ATOM 168 CA SER A 13 0.339 14.313 0.740 1.00 0.00 C ATOM 169 C SER A 13 -0.787 13.292 1.041 1.00 0.00 C ATOM 170 O SER A 13 -0.507 12.097 1.226 1.00 0.00 O ATOM 171 CB SER A 13 0.297 14.841 -0.706 1.00 0.00 C ATOM 172 OG SER A 13 -0.385 13.945 -1.564 1.00 0.00 O ATOM 0 H SER A 13 2.252 13.690 0.184 1.00 0.00 H new ATOM 0 HA SER A 13 0.157 15.151 1.412 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.197 15.813 -0.726 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.313 14.992 -1.069 1.00 0.00 H new ATOM 0 HG SER A 13 -0.396 14.308 -2.474 1.00 0.00 H new ATOM 178 N PRO A 14 -2.065 13.704 1.034 1.00 0.00 N ATOM 179 CA PRO A 14 -3.176 12.776 1.226 1.00 0.00 C ATOM 180 C PRO A 14 -3.302 11.749 0.086 1.00 0.00 C ATOM 181 O PRO A 14 -3.939 10.714 0.265 1.00 0.00 O ATOM 182 CB PRO A 14 -4.425 13.658 1.381 1.00 0.00 C ATOM 183 CG PRO A 14 -4.068 15.006 0.752 1.00 0.00 C ATOM 184 CD PRO A 14 -2.543 15.030 0.663 1.00 0.00 C ATOM 0 HA PRO A 14 -3.023 12.155 2.109 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.284 13.210 0.882 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.692 13.776 2.431 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.519 15.109 -0.235 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.438 15.832 1.360 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.221 15.286 -0.347 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.131 15.787 1.330 1.00 0.00 H new ATOM 192 N GLU A 15 -2.645 11.986 -1.054 1.00 0.00 N ATOM 193 CA GLU A 15 -2.571 11.052 -2.185 1.00 0.00 C ATOM 194 C GLU A 15 -1.628 9.882 -1.914 1.00 0.00 C ATOM 195 O GLU A 15 -1.864 8.764 -2.384 1.00 0.00 O ATOM 196 CB GLU A 15 -2.137 11.838 -3.436 1.00 0.00 C ATOM 197 CG GLU A 15 -3.110 11.633 -4.605 1.00 0.00 C ATOM 198 CD GLU A 15 -3.047 12.755 -5.649 1.00 0.00 C ATOM 199 OE1 GLU A 15 -2.019 13.474 -5.694 1.00 0.00 O ATOM 200 OE2 GLU A 15 -4.027 12.853 -6.420 1.00 0.00 O ATOM 0 H GLU A 15 -2.137 12.854 -1.221 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.555 10.611 -2.342 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.077 12.899 -3.195 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.138 11.522 -3.735 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.890 10.682 -5.090 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.126 11.565 -4.216 1.00 0.00 H new ATOM 207 N GLU A 16 -0.574 10.095 -1.108 1.00 0.00 N ATOM 208 CA GLU A 16 0.325 9.020 -0.718 1.00 0.00 C ATOM 209 C GLU A 16 -0.389 8.016 0.194 1.00 0.00 C ATOM 210 O GLU A 16 -0.144 6.820 0.109 1.00 0.00 O ATOM 211 CB GLU A 16 1.610 9.586 -0.075 1.00 0.00 C ATOM 212 CG GLU A 16 2.886 8.905 -0.630 1.00 0.00 C ATOM 213 CD GLU A 16 4.046 9.887 -0.869 1.00 0.00 C ATOM 214 OE1 GLU A 16 4.056 10.546 -1.933 1.00 0.00 O ATOM 215 OE2 GLU A 16 4.939 9.951 -0.001 1.00 0.00 O ATOM 0 H GLU A 16 -0.332 11.006 -0.719 1.00 0.00 H new ATOM 0 HA GLU A 16 0.628 8.477 -1.613 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.664 10.659 -0.257 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.566 9.448 1.005 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.210 8.134 0.068 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.644 8.405 -1.568 1.00 0.00 H new ATOM 222 N LEU A 17 -1.356 8.447 1.001 1.00 0.00 N ATOM 223 CA LEU A 17 -2.156 7.521 1.804 1.00 0.00 C ATOM 224 C LEU A 17 -2.906 6.500 0.926 1.00 0.00 C ATOM 225 O LEU A 17 -2.931 5.308 1.245 1.00 0.00 O ATOM 226 CB LEU A 17 -3.096 8.338 2.714 1.00 0.00 C ATOM 227 CG LEU A 17 -3.389 7.696 4.082 1.00 0.00 C ATOM 228 CD1 LEU A 17 -4.256 6.429 3.993 1.00 0.00 C ATOM 229 CD2 LEU A 17 -2.098 7.438 4.880 1.00 0.00 C ATOM 0 H LEU A 17 -1.605 9.429 1.117 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.499 6.923 2.436 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.656 9.322 2.877 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.040 8.493 2.192 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.983 8.429 4.628 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -4.422 6.031 4.994 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.215 6.676 3.537 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.747 5.681 3.385 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.348 6.984 5.839 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.451 6.765 4.318 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.580 8.382 5.049 1.00 0.00 H new ATOM 241 N SER A 18 -3.445 6.923 -0.227 1.00 0.00 N ATOM 242 CA SER A 18 -4.088 5.990 -1.164 1.00 0.00 C ATOM 243 C SER A 18 -3.092 5.010 -1.807 1.00 0.00 C ATOM 244 O SER A 18 -3.483 3.922 -2.227 1.00 0.00 O ATOM 245 CB SER A 18 -4.927 6.725 -2.217 1.00 0.00 C ATOM 246 OG SER A 18 -4.187 7.327 -3.263 1.00 0.00 O ATOM 0 H SER A 18 -3.449 7.897 -0.531 1.00 0.00 H new ATOM 0 HA SER A 18 -4.772 5.384 -0.570 1.00 0.00 H new ATOM 0 HB2 SER A 18 -5.634 6.019 -2.653 1.00 0.00 H new ATOM 0 HB3 SER A 18 -5.514 7.496 -1.718 1.00 0.00 H new ATOM 0 HG SER A 18 -3.405 7.785 -2.889 1.00 0.00 H new ATOM 252 N ARG A 19 -1.792 5.355 -1.828 1.00 0.00 N ATOM 253 CA ARG A 19 -0.698 4.483 -2.285 1.00 0.00 C ATOM 254 C ARG A 19 -0.400 3.364 -1.279 1.00 0.00 C ATOM 255 O ARG A 19 0.032 2.281 -1.665 1.00 0.00 O ATOM 256 CB ARG A 19 0.536 5.358 -2.600 1.00 0.00 C ATOM 257 CG ARG A 19 1.697 5.336 -1.586 1.00 0.00 C ATOM 258 CD ARG A 19 2.740 4.251 -1.857 1.00 0.00 C ATOM 259 NE ARG A 19 4.091 4.808 -1.713 1.00 0.00 N ATOM 260 CZ ARG A 19 5.213 4.268 -2.168 1.00 0.00 C ATOM 261 NH1 ARG A 19 5.212 3.094 -2.763 1.00 0.00 N ATOM 262 NH2 ARG A 19 6.351 4.909 -2.028 1.00 0.00 N ATOM 0 H ARG A 19 -1.466 6.271 -1.520 1.00 0.00 H new ATOM 0 HA ARG A 19 -0.997 3.969 -3.198 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.929 5.050 -3.569 1.00 0.00 H new ATOM 0 HB3 ARG A 19 0.200 6.390 -2.705 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.189 6.308 -1.592 1.00 0.00 H new ATOM 0 HG3 ARG A 19 1.289 5.192 -0.586 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.603 3.422 -1.163 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.608 3.850 -2.862 1.00 0.00 H new ATOM 0 HE ARG A 19 4.174 5.695 -1.216 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.337 2.583 -2.881 1.00 0.00 H new ATOM 0 HH12 ARG A 19 6.086 2.695 -3.106 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.370 5.820 -1.570 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.216 4.496 -2.377 1.00 0.00 H new ATOM 276 N TYR A 20 -0.634 3.625 0.014 1.00 0.00 N ATOM 277 CA TYR A 20 -0.316 2.720 1.117 1.00 0.00 C ATOM 278 C TYR A 20 -1.280 1.534 1.151 1.00 0.00 C ATOM 279 O TYR A 20 -0.865 0.379 1.103 1.00 0.00 O ATOM 280 CB TYR A 20 -0.375 3.504 2.435 1.00 0.00 C ATOM 281 CG TYR A 20 -0.228 2.626 3.656 1.00 0.00 C ATOM 282 CD1 TYR A 20 1.040 2.348 4.180 1.00 0.00 C ATOM 283 CD2 TYR A 20 -1.377 2.074 4.254 1.00 0.00 C ATOM 284 CE1 TYR A 20 1.161 1.534 5.321 1.00 0.00 C ATOM 285 CE2 TYR A 20 -1.265 1.235 5.371 1.00 0.00 C ATOM 286 CZ TYR A 20 0.010 0.967 5.904 1.00 0.00 C ATOM 287 OH TYR A 20 0.098 0.150 6.979 1.00 0.00 O ATOM 0 H TYR A 20 -1.062 4.497 0.326 1.00 0.00 H new ATOM 0 HA TYR A 20 0.687 2.319 0.974 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.414 4.256 2.439 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.324 4.037 2.491 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.922 2.757 3.710 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.352 2.299 3.849 1.00 0.00 H new ATOM 0 HE1 TYR A 20 2.134 1.344 5.749 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.147 0.799 5.818 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.800 -0.143 7.241 1.00 0.00 H new ATOM 297 N TYR A 21 -2.584 1.837 1.199 1.00 0.00 N ATOM 298 CA TYR A 21 -3.677 0.860 1.149 1.00 0.00 C ATOM 299 C TYR A 21 -3.559 -0.068 -0.075 1.00 0.00 C ATOM 300 O TYR A 21 -3.904 -1.247 0.004 1.00 0.00 O ATOM 301 CB TYR A 21 -5.010 1.616 1.119 1.00 0.00 C ATOM 302 CG TYR A 21 -5.747 1.683 2.447 1.00 0.00 C ATOM 303 CD1 TYR A 21 -5.264 2.484 3.500 1.00 0.00 C ATOM 304 CD2 TYR A 21 -6.941 0.956 2.610 1.00 0.00 C ATOM 305 CE1 TYR A 21 -5.966 2.548 4.719 1.00 0.00 C ATOM 306 CE2 TYR A 21 -7.662 1.038 3.814 1.00 0.00 C ATOM 307 CZ TYR A 21 -7.177 1.836 4.874 1.00 0.00 C ATOM 308 OH TYR A 21 -7.884 1.928 6.034 1.00 0.00 O ATOM 0 H TYR A 21 -2.916 2.798 1.276 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.623 0.227 2.035 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.825 2.633 0.773 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.661 1.143 0.384 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -4.353 3.050 3.372 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -7.305 0.333 1.807 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -5.579 3.141 5.535 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -8.586 0.491 3.929 1.00 0.00 H new ATOM 0 HH TYR A 21 -8.691 1.376 5.970 1.00 0.00 H new ATOM 318 N ALA A 22 -3.062 0.463 -1.196 1.00 0.00 N ATOM 319 CA ALA A 22 -2.767 -0.314 -2.393 1.00 0.00 C ATOM 320 C ALA A 22 -1.575 -1.256 -2.173 1.00 0.00 C ATOM 321 O ALA A 22 -1.663 -2.451 -2.484 1.00 0.00 O ATOM 322 CB ALA A 22 -2.520 0.663 -3.547 1.00 0.00 C ATOM 0 H ALA A 22 -2.852 1.456 -1.294 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.614 -0.956 -2.637 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.297 0.104 -4.456 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.410 1.272 -3.705 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.677 1.309 -3.302 1.00 0.00 H new ATOM 328 N SER A 23 -0.488 -0.733 -1.582 1.00 0.00 N ATOM 329 CA SER A 23 0.679 -1.523 -1.195 1.00 0.00 C ATOM 330 C SER A 23 0.294 -2.654 -0.249 1.00 0.00 C ATOM 331 O SER A 23 0.792 -3.750 -0.427 1.00 0.00 O ATOM 332 CB SER A 23 1.769 -0.662 -0.539 1.00 0.00 C ATOM 333 OG SER A 23 3.043 -1.049 -1.012 1.00 0.00 O ATOM 0 H SER A 23 -0.400 0.259 -1.360 1.00 0.00 H new ATOM 0 HA SER A 23 1.081 -1.945 -2.116 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.594 0.391 -0.761 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.726 -0.771 0.545 1.00 0.00 H new ATOM 0 HG SER A 23 3.731 -0.494 -0.590 1.00 0.00 H new ATOM 339 N LEU A 24 -0.635 -2.440 0.697 1.00 0.00 N ATOM 340 CA LEU A 24 -1.112 -3.468 1.632 1.00 0.00 C ATOM 341 C LEU A 24 -1.549 -4.757 0.933 1.00 0.00 C ATOM 342 O LEU A 24 -1.116 -5.839 1.322 1.00 0.00 O ATOM 343 CB LEU A 24 -2.277 -2.932 2.489 1.00 0.00 C ATOM 344 CG LEU A 24 -1.881 -2.530 3.915 1.00 0.00 C ATOM 345 CD1 LEU A 24 -3.079 -1.819 4.561 1.00 0.00 C ATOM 346 CD2 LEU A 24 -1.493 -3.748 4.768 1.00 0.00 C ATOM 0 H LEU A 24 -1.082 -1.533 0.834 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.262 -3.711 2.270 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.713 -2.067 1.988 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.054 -3.695 2.542 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.011 -1.875 3.864 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.821 -1.523 5.578 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.334 -0.933 3.979 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.933 -2.495 4.586 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.220 -3.418 5.770 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.338 -4.433 4.830 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.645 -4.258 4.310 1.00 0.00 H new ATOM 358 N ARG A 25 -2.388 -4.656 -0.108 1.00 0.00 N ATOM 359 CA ARG A 25 -2.782 -5.821 -0.910 1.00 0.00 C ATOM 360 C ARG A 25 -1.569 -6.504 -1.556 1.00 0.00 C ATOM 361 O ARG A 25 -1.465 -7.733 -1.554 1.00 0.00 O ATOM 362 CB ARG A 25 -3.804 -5.415 -1.985 1.00 0.00 C ATOM 363 CG ARG A 25 -5.127 -6.188 -1.829 1.00 0.00 C ATOM 364 CD ARG A 25 -5.773 -6.533 -3.181 1.00 0.00 C ATOM 365 NE ARG A 25 -6.777 -5.541 -3.589 1.00 0.00 N ATOM 366 CZ ARG A 25 -6.577 -4.349 -4.137 1.00 0.00 C ATOM 367 NH1 ARG A 25 -5.379 -3.892 -4.412 1.00 0.00 N ATOM 368 NH2 ARG A 25 -7.613 -3.589 -4.418 1.00 0.00 N ATOM 0 H ARG A 25 -2.807 -3.778 -0.414 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.245 -6.541 -0.236 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.997 -4.344 -1.918 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.387 -5.603 -2.974 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -4.943 -7.107 -1.273 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.824 -5.593 -1.239 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.998 -6.598 -3.945 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.241 -7.515 -3.117 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.751 -5.801 -3.431 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.557 -4.459 -4.204 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.269 -2.970 -4.833 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.557 -3.918 -4.215 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.473 -2.671 -4.839 1.00 0.00 H new ATOM 382 N HIS A 26 -0.644 -5.701 -2.085 1.00 0.00 N ATOM 383 CA HIS A 26 0.611 -6.189 -2.647 1.00 0.00 C ATOM 384 C HIS A 26 1.541 -6.797 -1.577 1.00 0.00 C ATOM 385 O HIS A 26 2.308 -7.700 -1.876 1.00 0.00 O ATOM 386 CB HIS A 26 1.284 -5.055 -3.448 1.00 0.00 C ATOM 387 CG HIS A 26 1.888 -5.530 -4.737 1.00 0.00 C ATOM 388 ND1 HIS A 26 1.258 -6.327 -5.666 1.00 0.00 N ATOM 389 CD2 HIS A 26 3.138 -5.238 -5.221 1.00 0.00 C ATOM 390 CE1 HIS A 26 2.123 -6.539 -6.674 1.00 0.00 C ATOM 391 NE2 HIS A 26 3.269 -5.879 -6.460 1.00 0.00 N ATOM 0 H HIS A 26 -0.748 -4.688 -2.135 1.00 0.00 H new ATOM 0 HA HIS A 26 0.393 -7.011 -3.328 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.547 -4.281 -3.661 1.00 0.00 H new ATOM 0 HB3 HIS A 26 2.060 -4.596 -2.836 1.00 0.00 H new ATOM 0 HD2 HIS A 26 3.884 -4.626 -4.736 1.00 0.00 H new ATOM 0 HE1 HIS A 26 1.921 -7.156 -7.537 1.00 0.00 H new ATOM 0 HE2 HIS A 26 4.079 -5.849 -7.079 1.00 0.00 H new ATOM 398 N TYR A 27 1.409 -6.356 -0.322 1.00 0.00 N ATOM 399 CA TYR A 27 2.124 -6.795 0.868 1.00 0.00 C ATOM 400 C TYR A 27 1.588 -8.141 1.363 1.00 0.00 C ATOM 401 O TYR A 27 2.345 -9.080 1.553 1.00 0.00 O ATOM 402 CB TYR A 27 2.015 -5.724 1.963 1.00 0.00 C ATOM 403 CG TYR A 27 3.220 -5.630 2.855 1.00 0.00 C ATOM 404 CD1 TYR A 27 4.364 -4.974 2.374 1.00 0.00 C ATOM 405 CD2 TYR A 27 3.207 -6.178 4.151 1.00 0.00 C ATOM 406 CE1 TYR A 27 5.517 -4.887 3.179 1.00 0.00 C ATOM 407 CE2 TYR A 27 4.350 -6.092 4.963 1.00 0.00 C ATOM 408 CZ TYR A 27 5.511 -5.460 4.466 1.00 0.00 C ATOM 409 OH TYR A 27 6.653 -5.445 5.198 1.00 0.00 O ATOM 0 H TYR A 27 0.740 -5.619 -0.100 1.00 0.00 H new ATOM 0 HA TYR A 27 3.175 -6.933 0.615 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.849 -4.755 1.492 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.139 -5.935 2.576 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.360 -4.536 1.387 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.317 -6.665 4.522 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.400 -4.384 2.812 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.341 -6.506 5.960 1.00 0.00 H new ATOM 0 HH TYR A 27 6.632 -4.690 5.822 1.00 0.00 H new ATOM 419 N LEU A 28 0.268 -8.274 1.503 1.00 0.00 N ATOM 420 CA LEU A 28 -0.407 -9.536 1.816 1.00 0.00 C ATOM 421 C LEU A 28 -0.017 -10.623 0.796 1.00 0.00 C ATOM 422 O LEU A 28 0.308 -11.738 1.192 1.00 0.00 O ATOM 423 CB LEU A 28 -1.918 -9.261 1.917 1.00 0.00 C ATOM 424 CG LEU A 28 -2.856 -10.422 1.531 1.00 0.00 C ATOM 425 CD1 LEU A 28 -2.831 -11.550 2.568 1.00 0.00 C ATOM 426 CD2 LEU A 28 -4.297 -9.921 1.372 1.00 0.00 C ATOM 0 H LEU A 28 -0.376 -7.490 1.400 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.088 -9.934 2.779 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.143 -8.967 2.942 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.153 -8.407 1.281 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.493 -10.818 0.582 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.506 -12.347 2.255 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.818 -11.945 2.652 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.151 -11.162 3.535 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.944 -10.755 1.099 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.638 -9.489 2.313 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.334 -9.162 0.590 1.00 0.00 H new ATOM 438 N ASN A 29 0.017 -10.285 -0.500 1.00 0.00 N ATOM 439 CA ASN A 29 0.477 -11.195 -1.544 1.00 0.00 C ATOM 440 C ASN A 29 2.012 -11.385 -1.589 1.00 0.00 C ATOM 441 O ASN A 29 2.496 -12.251 -2.314 1.00 0.00 O ATOM 442 CB ASN A 29 -0.046 -10.729 -2.909 1.00 0.00 C ATOM 443 CG ASN A 29 -1.496 -11.102 -3.148 1.00 0.00 C ATOM 444 OD1 ASN A 29 -1.972 -12.163 -2.776 1.00 0.00 O ATOM 445 ND2 ASN A 29 -2.225 -10.253 -3.830 1.00 0.00 N ATOM 0 H ASN A 29 -0.275 -9.372 -0.849 1.00 0.00 H new ATOM 0 HA ASN A 29 0.068 -12.175 -1.296 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.062 -9.647 -2.983 1.00 0.00 H new ATOM 0 HB3 ASN A 29 0.570 -11.165 -3.696 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.195 -10.477 -4.052 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -1.823 -9.368 -4.138 1.00 0.00 H new ATOM 452 N LEU A 30 2.787 -10.620 -0.817 1.00 0.00 N ATOM 453 CA LEU A 30 4.233 -10.777 -0.674 1.00 0.00 C ATOM 454 C LEU A 30 4.565 -11.793 0.428 1.00 0.00 C ATOM 455 O LEU A 30 5.507 -12.575 0.280 1.00 0.00 O ATOM 456 CB LEU A 30 4.859 -9.374 -0.497 1.00 0.00 C ATOM 457 CG LEU A 30 6.118 -9.264 0.392 1.00 0.00 C ATOM 458 CD1 LEU A 30 7.123 -8.293 -0.227 1.00 0.00 C ATOM 459 CD2 LEU A 30 5.761 -8.788 1.805 1.00 0.00 C ATOM 0 H LEU A 30 2.413 -9.852 -0.259 1.00 0.00 H new ATOM 0 HA LEU A 30 4.682 -11.207 -1.569 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.110 -8.990 -1.486 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.096 -8.714 -0.083 1.00 0.00 H new ATOM 0 HG LEU A 30 6.561 -10.258 0.459 1.00 0.00 H new ATOM 0 HD11 LEU A 30 8.004 -8.226 0.411 1.00 0.00 H new ATOM 0 HD12 LEU A 30 7.415 -8.652 -1.214 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.667 -7.307 -0.320 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.668 -8.721 2.406 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.288 -7.807 1.750 1.00 0.00 H new ATOM 0 HD23 LEU A 30 5.073 -9.497 2.265 1.00 0.00 H new ATOM 471 N VAL A 31 3.761 -11.863 1.492 1.00 0.00 N ATOM 472 CA VAL A 31 3.944 -12.828 2.592 1.00 0.00 C ATOM 473 C VAL A 31 3.622 -14.275 2.154 1.00 0.00 C ATOM 474 O VAL A 31 3.922 -15.222 2.879 1.00 0.00 O ATOM 475 CB VAL A 31 3.137 -12.395 3.851 1.00 0.00 C ATOM 476 CG1 VAL A 31 3.493 -13.254 5.081 1.00 0.00 C ATOM 477 CG2 VAL A 31 3.407 -10.936 4.253 1.00 0.00 C ATOM 0 H VAL A 31 2.957 -11.249 1.620 1.00 0.00 H new ATOM 0 HA VAL A 31 4.999 -12.824 2.866 1.00 0.00 H new ATOM 0 HB VAL A 31 2.092 -12.524 3.568 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.909 -12.921 5.939 1.00 0.00 H new ATOM 0 HG12 VAL A 31 3.267 -14.300 4.872 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.555 -13.150 5.303 1.00 0.00 H new ATOM 0 HG21 VAL A 31 2.819 -10.687 5.136 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.467 -10.810 4.475 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.127 -10.275 3.433 1.00 0.00 H new