USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=7 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 Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0.0821 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 153:sc= 1.23 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc=0.000972 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=-0.062) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 48 N LYS A 4 10.869 -5.172 -8.511 1.00 0.00 N ATOM 49 CA LYS A 4 10.076 -4.695 -7.391 1.00 0.00 C ATOM 50 C LYS A 4 10.367 -3.201 -7.150 1.00 0.00 C ATOM 51 O LYS A 4 11.530 -2.797 -7.204 1.00 0.00 O ATOM 52 CB LYS A 4 10.436 -5.544 -6.160 1.00 0.00 C ATOM 53 CG LYS A 4 9.648 -5.131 -4.906 1.00 0.00 C ATOM 54 CD LYS A 4 10.185 -5.752 -3.618 1.00 0.00 C ATOM 55 CE LYS A 4 11.544 -5.136 -3.263 1.00 0.00 C ATOM 56 NZ LYS A 4 11.839 -5.263 -1.818 1.00 0.00 N ATOM 0 HA LYS A 4 9.010 -4.793 -7.596 1.00 0.00 H new ATOM 0 HB2 LYS A 4 10.241 -6.594 -6.378 1.00 0.00 H new ATOM 0 HB3 LYS A 4 11.504 -5.453 -5.960 1.00 0.00 H new ATOM 0 HG2 LYS A 4 9.670 -4.045 -4.814 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.604 -5.419 -5.031 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.479 -5.588 -2.804 1.00 0.00 H new ATOM 0 HD3 LYS A 4 10.286 -6.830 -3.740 1.00 0.00 H new ATOM 0 HE2 LYS A 4 12.328 -5.627 -3.840 1.00 0.00 H new ATOM 0 HE3 LYS A 4 11.552 -4.083 -3.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 12.765 -4.836 -1.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 11.104 -4.774 -1.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 11.856 -6.269 -1.554 1.00 0.00 H new ATOM 70 N PRO A 5 9.336 -2.393 -6.840 1.00 0.00 N ATOM 71 CA PRO A 5 9.449 -0.980 -6.530 1.00 0.00 C ATOM 72 C PRO A 5 10.158 -0.840 -5.194 1.00 0.00 C ATOM 73 O PRO A 5 9.750 -1.447 -4.199 1.00 0.00 O ATOM 74 CB PRO A 5 8.012 -0.446 -6.485 1.00 0.00 C ATOM 75 CG PRO A 5 7.166 -1.665 -6.140 1.00 0.00 C ATOM 76 CD PRO A 5 7.950 -2.790 -6.793 1.00 0.00 C ATOM 0 HA PRO A 5 10.027 -0.417 -7.263 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.903 0.338 -5.736 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.718 -0.016 -7.442 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.072 -1.805 -5.063 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.155 -1.586 -6.540 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.836 -3.714 -6.226 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.574 -2.984 -7.798 1.00 0.00 H new ATOM 84 N GLU A 6 11.251 -0.076 -5.176 1.00 0.00 N ATOM 85 CA GLU A 6 11.969 0.118 -3.929 1.00 0.00 C ATOM 86 C GLU A 6 11.078 0.825 -2.895 1.00 0.00 C ATOM 87 O GLU A 6 10.262 1.673 -3.270 1.00 0.00 O ATOM 88 CB GLU A 6 13.254 0.946 -4.142 1.00 0.00 C ATOM 89 CG GLU A 6 14.438 0.129 -4.676 1.00 0.00 C ATOM 90 CD GLU A 6 15.658 0.999 -5.028 1.00 0.00 C ATOM 91 OE1 GLU A 6 16.029 1.862 -4.195 1.00 0.00 O ATOM 92 OE2 GLU A 6 16.229 0.750 -6.118 1.00 0.00 O ATOM 0 H GLU A 6 11.644 0.403 -5.986 1.00 0.00 H new ATOM 0 HA GLU A 6 12.245 -0.869 -3.558 1.00 0.00 H new ATOM 0 HB2 GLU A 6 13.041 1.757 -4.839 1.00 0.00 H new ATOM 0 HB3 GLU A 6 13.540 1.406 -3.196 1.00 0.00 H new ATOM 0 HG2 GLU A 6 14.729 -0.610 -3.929 1.00 0.00 H new ATOM 0 HG3 GLU A 6 14.123 -0.421 -5.563 1.00 0.00 H new ATOM 99 N ALA A 7 11.238 0.482 -1.608 1.00 0.00 N ATOM 100 CA ALA A 7 10.442 1.033 -0.508 1.00 0.00 C ATOM 101 C ALA A 7 10.463 2.544 -0.465 1.00 0.00 C ATOM 102 O ALA A 7 11.504 3.149 -0.737 1.00 0.00 O ATOM 103 CB ALA A 7 10.934 0.453 0.827 1.00 0.00 C ATOM 0 H ALA A 7 11.935 -0.196 -1.301 1.00 0.00 H new ATOM 0 HA ALA A 7 9.406 0.742 -0.681 1.00 0.00 H new ATOM 0 HB1 ALA A 7 10.340 0.864 1.643 1.00 0.00 H new ATOM 0 HB2 ALA A 7 10.829 -0.632 0.813 1.00 0.00 H new ATOM 0 HB3 ALA A 7 11.982 0.714 0.973 1.00 0.00 H new ATOM 109 N PRO A 8 9.311 3.166 -0.143 1.00 0.00 N ATOM 110 CA PRO A 8 9.230 4.576 -0.297 1.00 0.00 C ATOM 111 C PRO A 8 9.952 5.245 0.874 1.00 0.00 C ATOM 112 O PRO A 8 10.381 4.616 1.846 1.00 0.00 O ATOM 113 CB PRO A 8 7.750 4.938 -0.302 1.00 0.00 C ATOM 114 CG PRO A 8 7.237 3.955 0.715 1.00 0.00 C ATOM 115 CD PRO A 8 8.009 2.695 0.308 1.00 0.00 C ATOM 0 HA PRO A 8 9.700 4.913 -1.221 1.00 0.00 H new ATOM 0 HB2 PRO A 8 7.573 5.973 -0.008 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.291 4.802 -1.281 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.458 4.264 1.737 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.158 3.818 0.650 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.110 2.008 1.148 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.490 2.156 -0.485 1.00 0.00 H new ATOM 123 N GLY A 9 10.006 6.564 0.806 1.00 0.00 N ATOM 124 CA GLY A 9 10.683 7.380 1.787 1.00 0.00 C ATOM 125 C GLY A 9 11.186 8.607 1.068 1.00 0.00 C ATOM 126 O GLY A 9 10.412 9.205 0.330 1.00 0.00 O ATOM 0 H GLY A 9 9.573 7.102 0.055 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.004 7.657 2.593 1.00 0.00 H new ATOM 0 HA3 GLY A 9 11.509 6.832 2.240 1.00 0.00 H new ATOM 130 N GLU A 10 12.451 8.981 1.267 1.00 0.00 N ATOM 131 CA GLU A 10 13.020 10.204 0.679 1.00 0.00 C ATOM 132 C GLU A 10 12.085 11.418 0.897 1.00 0.00 C ATOM 133 O GLU A 10 11.849 12.213 -0.011 1.00 0.00 O ATOM 134 CB GLU A 10 13.333 9.975 -0.816 1.00 0.00 C ATOM 135 CG GLU A 10 14.247 8.777 -1.123 1.00 0.00 C ATOM 136 CD GLU A 10 15.706 9.015 -0.709 1.00 0.00 C ATOM 137 OE1 GLU A 10 16.372 9.826 -1.394 1.00 0.00 O ATOM 138 OE2 GLU A 10 16.138 8.369 0.276 1.00 0.00 O ATOM 0 H GLU A 10 13.110 8.451 1.837 1.00 0.00 H new ATOM 0 HA GLU A 10 13.956 10.436 1.187 1.00 0.00 H new ATOM 0 HB2 GLU A 10 12.392 9.839 -1.350 1.00 0.00 H new ATOM 0 HB3 GLU A 10 13.798 10.877 -1.215 1.00 0.00 H new ATOM 0 HG2 GLU A 10 13.867 7.896 -0.606 1.00 0.00 H new ATOM 0 HG3 GLU A 10 14.208 8.562 -2.191 1.00 0.00 H new ATOM 145 N ASP A 11 11.492 11.507 2.099 1.00 0.00 N ATOM 146 CA ASP A 11 10.524 12.537 2.486 1.00 0.00 C ATOM 147 C ASP A 11 9.198 12.468 1.671 1.00 0.00 C ATOM 148 O ASP A 11 8.594 13.498 1.374 1.00 0.00 O ATOM 149 CB ASP A 11 11.230 13.916 2.519 1.00 0.00 C ATOM 150 CG ASP A 11 12.612 13.858 3.191 1.00 0.00 C ATOM 151 OD1 ASP A 11 12.645 13.425 4.367 1.00 0.00 O ATOM 152 OD2 ASP A 11 13.603 14.239 2.524 1.00 0.00 O ATOM 0 H ASP A 11 11.681 10.842 2.849 1.00 0.00 H new ATOM 0 HA ASP A 11 10.173 12.348 3.500 1.00 0.00 H new ATOM 0 HB2 ASP A 11 11.341 14.287 1.500 1.00 0.00 H new ATOM 0 HB3 ASP A 11 10.601 14.629 3.052 1.00 0.00 H new ATOM 157 N ALA A 12 8.732 11.250 1.315 1.00 0.00 N ATOM 158 CA ALA A 12 7.475 10.968 0.594 1.00 0.00 C ATOM 159 C ALA A 12 6.227 11.274 1.470 1.00 0.00 C ATOM 160 O ALA A 12 6.208 11.030 2.679 1.00 0.00 O ATOM 161 CB ALA A 12 7.476 9.530 -0.060 1.00 0.00 C ATOM 0 H ALA A 12 9.248 10.398 1.534 1.00 0.00 H new ATOM 0 HA ALA A 12 7.410 11.658 -0.248 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.532 9.366 -0.580 1.00 0.00 H new ATOM 0 HB2 ALA A 12 8.299 9.454 -0.770 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.597 8.776 0.718 1.00 0.00 H new ATOM 167 N SER A 13 5.169 11.817 0.848 1.00 0.00 N ATOM 168 CA SER A 13 3.882 12.187 1.459 1.00 0.00 C ATOM 169 C SER A 13 2.991 11.027 1.871 1.00 0.00 C ATOM 170 O SER A 13 2.968 9.989 1.222 1.00 0.00 O ATOM 171 CB SER A 13 3.081 13.097 0.502 1.00 0.00 C ATOM 172 OG SER A 13 3.303 12.708 -0.847 1.00 0.00 O ATOM 0 H SER A 13 5.189 12.021 -0.151 1.00 0.00 H new ATOM 0 HA SER A 13 4.160 12.700 2.380 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.018 13.036 0.735 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.379 14.136 0.642 1.00 0.00 H new ATOM 0 HG SER A 13 2.789 13.291 -1.444 1.00 0.00 H new ATOM 178 N PRO A 14 2.214 11.214 2.956 1.00 0.00 N ATOM 179 CA PRO A 14 1.761 10.125 3.788 1.00 0.00 C ATOM 180 C PRO A 14 0.704 9.290 3.073 1.00 0.00 C ATOM 181 O PRO A 14 0.673 8.068 3.168 1.00 0.00 O ATOM 182 CB PRO A 14 1.175 10.737 5.083 1.00 0.00 C ATOM 183 CG PRO A 14 1.002 12.204 4.716 1.00 0.00 C ATOM 184 CD PRO A 14 2.239 12.330 3.840 1.00 0.00 C ATOM 0 HA PRO A 14 2.595 9.462 4.017 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.227 10.274 5.356 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.848 10.609 5.931 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.075 12.405 4.179 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.020 12.867 5.581 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.229 13.267 3.284 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.146 12.328 4.444 1.00 0.00 H new ATOM 192 N GLU A 15 -0.142 10.002 2.330 1.00 0.00 N ATOM 193 CA GLU A 15 -1.179 9.461 1.476 1.00 0.00 C ATOM 194 C GLU A 15 -0.586 8.624 0.328 1.00 0.00 C ATOM 195 O GLU A 15 -1.031 7.503 0.079 1.00 0.00 O ATOM 196 CB GLU A 15 -1.986 10.652 0.933 1.00 0.00 C ATOM 197 CG GLU A 15 -3.479 10.326 0.826 1.00 0.00 C ATOM 198 CD GLU A 15 -4.274 10.589 2.120 1.00 0.00 C ATOM 199 OE1 GLU A 15 -3.967 11.573 2.840 1.00 0.00 O ATOM 200 OE2 GLU A 15 -5.230 9.817 2.342 1.00 0.00 O ATOM 0 H GLU A 15 -0.115 11.021 2.312 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.821 8.787 2.043 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.848 11.513 1.587 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.604 10.933 -0.049 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.912 10.917 0.019 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.592 9.278 0.549 1.00 0.00 H new ATOM 207 N GLU A 16 0.436 9.157 -0.361 1.00 0.00 N ATOM 208 CA GLU A 16 1.180 8.444 -1.407 1.00 0.00 C ATOM 209 C GLU A 16 1.844 7.195 -0.846 1.00 0.00 C ATOM 210 O GLU A 16 1.737 6.114 -1.428 1.00 0.00 O ATOM 211 CB GLU A 16 2.255 9.347 -2.046 1.00 0.00 C ATOM 212 CG GLU A 16 1.675 10.561 -2.779 1.00 0.00 C ATOM 213 CD GLU A 16 0.606 10.176 -3.813 1.00 0.00 C ATOM 214 OE1 GLU A 16 0.639 9.051 -4.358 1.00 0.00 O ATOM 215 OE2 GLU A 16 -0.366 10.950 -3.951 1.00 0.00 O ATOM 0 H GLU A 16 0.771 10.107 -0.204 1.00 0.00 H new ATOM 0 HA GLU A 16 0.460 8.156 -2.173 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.937 9.693 -1.269 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.845 8.756 -2.747 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.240 11.246 -2.051 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.481 11.097 -3.279 1.00 0.00 H new ATOM 222 N LEU A 17 2.464 7.358 0.324 1.00 0.00 N ATOM 223 CA LEU A 17 3.062 6.327 1.149 1.00 0.00 C ATOM 224 C LEU A 17 2.128 5.111 1.281 1.00 0.00 C ATOM 225 O LEU A 17 2.551 4.000 0.968 1.00 0.00 O ATOM 226 CB LEU A 17 3.467 6.983 2.498 1.00 0.00 C ATOM 227 CG LEU A 17 4.961 7.111 2.759 1.00 0.00 C ATOM 228 CD1 LEU A 17 5.708 5.807 2.986 1.00 0.00 C ATOM 229 CD2 LEU A 17 5.599 7.845 1.608 1.00 0.00 C ATOM 0 H LEU A 17 2.564 8.283 0.743 1.00 0.00 H new ATOM 0 HA LEU A 17 3.963 5.919 0.692 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.025 7.978 2.542 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.026 6.402 3.308 1.00 0.00 H new ATOM 0 HG LEU A 17 5.041 7.656 3.700 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.763 6.018 3.162 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.291 5.295 3.853 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.607 5.172 2.106 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.670 7.941 1.787 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.434 7.289 0.685 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.156 8.837 1.518 1.00 0.00 H new ATOM 241 N SER A 18 0.858 5.313 1.664 1.00 0.00 N ATOM 242 CA SER A 18 -0.162 4.257 1.768 1.00 0.00 C ATOM 243 C SER A 18 -0.355 3.471 0.465 1.00 0.00 C ATOM 244 O SER A 18 -0.208 2.245 0.454 1.00 0.00 O ATOM 245 CB SER A 18 -1.518 4.847 2.180 1.00 0.00 C ATOM 246 OG SER A 18 -1.440 5.598 3.370 1.00 0.00 O ATOM 0 H SER A 18 0.503 6.236 1.916 1.00 0.00 H new ATOM 0 HA SER A 18 0.207 3.569 2.529 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.893 5.482 1.377 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.238 4.039 2.311 1.00 0.00 H new ATOM 0 HG SER A 18 -2.326 5.954 3.591 1.00 0.00 H new ATOM 252 N ARG A 19 -0.712 4.167 -0.629 1.00 0.00 N ATOM 253 CA ARG A 19 -0.951 3.557 -1.947 1.00 0.00 C ATOM 254 C ARG A 19 0.278 2.778 -2.406 1.00 0.00 C ATOM 255 O ARG A 19 0.177 1.614 -2.784 1.00 0.00 O ATOM 256 CB ARG A 19 -1.304 4.628 -2.995 1.00 0.00 C ATOM 257 CG ARG A 19 -2.593 5.397 -2.685 1.00 0.00 C ATOM 258 CD ARG A 19 -2.859 6.470 -3.758 1.00 0.00 C ATOM 259 NE ARG A 19 -2.260 7.785 -3.427 1.00 0.00 N ATOM 260 CZ ARG A 19 -2.794 8.677 -2.599 1.00 0.00 C ATOM 261 NH1 ARG A 19 -3.887 8.419 -1.917 1.00 0.00 N ATOM 262 NH2 ARG A 19 -2.269 9.865 -2.443 1.00 0.00 N ATOM 0 H ARG A 19 -0.844 5.178 -0.622 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.794 2.873 -1.849 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.479 5.336 -3.069 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -1.403 4.150 -3.970 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.434 4.704 -2.640 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.515 5.867 -1.705 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.461 6.127 -4.713 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.935 6.589 -3.885 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.371 8.023 -3.868 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.348 7.515 -2.016 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -4.274 9.123 -1.289 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.431 10.124 -2.963 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.698 10.532 -1.801 1.00 0.00 H new ATOM 276 N TYR A 20 1.440 3.428 -2.341 1.00 0.00 N ATOM 277 CA TYR A 20 2.718 2.860 -2.730 1.00 0.00 C ATOM 278 C TYR A 20 3.072 1.596 -1.934 1.00 0.00 C ATOM 279 O TYR A 20 3.465 0.585 -2.519 1.00 0.00 O ATOM 280 CB TYR A 20 3.784 3.948 -2.582 1.00 0.00 C ATOM 281 CG TYR A 20 5.057 3.548 -3.302 1.00 0.00 C ATOM 282 CD1 TYR A 20 5.250 3.846 -4.669 1.00 0.00 C ATOM 283 CD2 TYR A 20 6.022 2.803 -2.616 1.00 0.00 C ATOM 284 CE1 TYR A 20 6.461 3.500 -5.304 1.00 0.00 C ATOM 285 CE2 TYR A 20 7.239 2.472 -3.234 1.00 0.00 C ATOM 286 CZ TYR A 20 7.485 2.860 -4.568 1.00 0.00 C ATOM 287 OH TYR A 20 8.700 2.620 -5.134 1.00 0.00 O ATOM 0 H TYR A 20 1.514 4.389 -2.007 1.00 0.00 H new ATOM 0 HA TYR A 20 2.663 2.532 -3.768 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.411 4.888 -2.987 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.995 4.117 -1.526 1.00 0.00 H new ATOM 0 HD1 TYR A 20 4.469 4.339 -5.229 1.00 0.00 H new ATOM 0 HD2 TYR A 20 5.830 2.480 -1.604 1.00 0.00 H new ATOM 0 HE1 TYR A 20 6.606 3.723 -6.351 1.00 0.00 H new ATOM 0 HE2 TYR A 20 7.988 1.919 -2.687 1.00 0.00 H new ATOM 0 HH TYR A 20 9.386 2.589 -4.435 1.00 0.00 H new ATOM 297 N TYR A 21 2.904 1.628 -0.605 1.00 0.00 N ATOM 298 CA TYR A 21 3.132 0.472 0.263 1.00 0.00 C ATOM 299 C TYR A 21 2.292 -0.744 -0.126 1.00 0.00 C ATOM 300 O TYR A 21 2.824 -1.854 -0.191 1.00 0.00 O ATOM 301 CB TYR A 21 2.854 0.832 1.731 1.00 0.00 C ATOM 302 CG TYR A 21 4.084 1.201 2.531 1.00 0.00 C ATOM 303 CD1 TYR A 21 5.192 0.331 2.543 1.00 0.00 C ATOM 304 CD2 TYR A 21 4.092 2.360 3.330 1.00 0.00 C ATOM 305 CE1 TYR A 21 6.318 0.629 3.329 1.00 0.00 C ATOM 306 CE2 TYR A 21 5.197 2.636 4.156 1.00 0.00 C ATOM 307 CZ TYR A 21 6.318 1.776 4.148 1.00 0.00 C ATOM 308 OH TYR A 21 7.386 2.026 4.952 1.00 0.00 O ATOM 0 H TYR A 21 2.604 2.463 -0.102 1.00 0.00 H new ATOM 0 HA TYR A 21 4.180 0.202 0.136 1.00 0.00 H new ATOM 0 HB2 TYR A 21 2.153 1.666 1.761 1.00 0.00 H new ATOM 0 HB3 TYR A 21 2.363 -0.014 2.213 1.00 0.00 H new ATOM 0 HD1 TYR A 21 5.176 -0.569 1.946 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.251 3.037 3.309 1.00 0.00 H new ATOM 0 HE1 TYR A 21 7.181 -0.019 3.306 1.00 0.00 H new ATOM 0 HE2 TYR A 21 5.188 3.506 4.796 1.00 0.00 H new ATOM 0 HH TYR A 21 7.232 2.855 5.452 1.00 0.00 H new ATOM 318 N ALA A 22 0.999 -0.543 -0.406 1.00 0.00 N ATOM 319 CA ALA A 22 0.120 -1.616 -0.863 1.00 0.00 C ATOM 320 C ALA A 22 0.690 -2.331 -2.106 1.00 0.00 C ATOM 321 O ALA A 22 0.678 -3.563 -2.165 1.00 0.00 O ATOM 322 CB ALA A 22 -1.282 -1.046 -1.102 1.00 0.00 C ATOM 0 H ALA A 22 0.539 0.363 -0.322 1.00 0.00 H new ATOM 0 HA ALA A 22 0.053 -2.382 -0.091 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.945 -1.841 -1.444 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.667 -0.627 -0.173 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.233 -0.264 -1.860 1.00 0.00 H new ATOM 328 N SER A 23 1.262 -1.575 -3.055 1.00 0.00 N ATOM 329 CA SER A 23 1.888 -2.098 -4.276 1.00 0.00 C ATOM 330 C SER A 23 3.087 -3.016 -4.006 1.00 0.00 C ATOM 331 O SER A 23 3.280 -3.993 -4.735 1.00 0.00 O ATOM 332 CB SER A 23 2.347 -0.951 -5.186 1.00 0.00 C ATOM 333 OG SER A 23 1.333 0.027 -5.297 1.00 0.00 O ATOM 0 H SER A 23 1.302 -0.558 -2.992 1.00 0.00 H new ATOM 0 HA SER A 23 1.117 -2.693 -4.764 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.254 -0.500 -4.783 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.596 -1.339 -6.174 1.00 0.00 H new ATOM 0 HG SER A 23 1.641 0.753 -5.879 1.00 0.00 H new ATOM 339 N LEU A 24 3.872 -2.734 -2.955 1.00 0.00 N ATOM 340 CA LEU A 24 5.011 -3.555 -2.525 1.00 0.00 C ATOM 341 C LEU A 24 4.549 -4.999 -2.271 1.00 0.00 C ATOM 342 O LEU A 24 5.025 -5.942 -2.912 1.00 0.00 O ATOM 343 CB LEU A 24 5.660 -2.916 -1.274 1.00 0.00 C ATOM 344 CG LEU A 24 7.144 -3.267 -1.051 1.00 0.00 C ATOM 345 CD1 LEU A 24 7.638 -2.629 0.253 1.00 0.00 C ATOM 346 CD2 LEU A 24 7.407 -4.775 -0.968 1.00 0.00 C ATOM 0 H LEU A 24 3.729 -1.911 -2.369 1.00 0.00 H new ATOM 0 HA LEU A 24 5.767 -3.593 -3.309 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.567 -1.833 -1.350 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.095 -3.223 -0.394 1.00 0.00 H new ATOM 0 HG LEU A 24 7.679 -2.879 -1.918 1.00 0.00 H new ATOM 0 HD11 LEU A 24 8.688 -2.880 0.406 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.529 -1.546 0.192 1.00 0.00 H new ATOM 0 HD13 LEU A 24 7.049 -3.007 1.089 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.471 -4.951 -0.810 1.00 0.00 H new ATOM 0 HD22 LEU A 24 6.842 -5.198 -0.137 1.00 0.00 H new ATOM 0 HD23 LEU A 24 7.095 -5.251 -1.898 1.00 0.00 H new ATOM 358 N ARG A 25 3.579 -5.160 -1.356 1.00 0.00 N ATOM 359 CA ARG A 25 2.982 -6.461 -1.037 1.00 0.00 C ATOM 360 C ARG A 25 2.293 -7.081 -2.256 1.00 0.00 C ATOM 361 O ARG A 25 2.353 -8.296 -2.428 1.00 0.00 O ATOM 362 CB ARG A 25 2.026 -6.327 0.159 1.00 0.00 C ATOM 363 CG ARG A 25 1.571 -7.705 0.676 1.00 0.00 C ATOM 364 CD ARG A 25 0.971 -7.657 2.092 1.00 0.00 C ATOM 365 NE ARG A 25 -0.502 -7.543 2.100 1.00 0.00 N ATOM 366 CZ ARG A 25 -1.243 -6.446 1.991 1.00 0.00 C ATOM 367 NH1 ARG A 25 -0.709 -5.255 1.832 1.00 0.00 N ATOM 368 NH2 ARG A 25 -2.552 -6.534 2.041 1.00 0.00 N ATOM 0 H ARG A 25 3.188 -4.387 -0.817 1.00 0.00 H new ATOM 0 HA ARG A 25 3.781 -7.146 -0.754 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.521 -5.781 0.962 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.155 -5.742 -0.134 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.831 -8.117 -0.011 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.422 -8.386 0.673 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.262 -8.558 2.633 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.397 -6.811 2.631 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.015 -8.418 2.202 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.305 -5.152 1.789 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.309 -4.434 1.752 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.998 -7.443 2.163 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.123 -5.693 1.958 1.00 0.00 H new ATOM 382 N HIS A 26 1.679 -6.256 -3.112 1.00 0.00 N ATOM 383 CA HIS A 26 1.028 -6.696 -4.344 1.00 0.00 C ATOM 384 C HIS A 26 1.982 -7.471 -5.259 1.00 0.00 C ATOM 385 O HIS A 26 1.689 -8.611 -5.613 1.00 0.00 O ATOM 386 CB HIS A 26 0.412 -5.496 -5.081 1.00 0.00 C ATOM 387 CG HIS A 26 -0.787 -5.882 -5.903 1.00 0.00 C ATOM 388 ND1 HIS A 26 -1.959 -6.388 -5.393 1.00 0.00 N ATOM 389 CD2 HIS A 26 -0.929 -5.778 -7.260 1.00 0.00 C ATOM 390 CE1 HIS A 26 -2.793 -6.596 -6.425 1.00 0.00 C ATOM 391 NE2 HIS A 26 -2.211 -6.240 -7.579 1.00 0.00 N ATOM 0 H HIS A 26 1.622 -5.249 -2.963 1.00 0.00 H new ATOM 0 HA HIS A 26 0.230 -7.384 -4.065 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.122 -4.737 -4.355 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.164 -5.046 -5.729 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -0.190 -5.408 -7.955 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.793 -6.994 -6.337 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -2.623 -6.295 -8.510 1.00 0.00 H new ATOM 399 N TYR A 27 3.133 -6.881 -5.610 1.00 0.00 N ATOM 400 CA TYR A 27 4.156 -7.581 -6.391 1.00 0.00 C ATOM 401 C TYR A 27 4.676 -8.819 -5.654 1.00 0.00 C ATOM 402 O TYR A 27 4.730 -9.896 -6.249 1.00 0.00 O ATOM 403 CB TYR A 27 5.306 -6.632 -6.750 1.00 0.00 C ATOM 404 CG TYR A 27 6.470 -7.355 -7.403 1.00 0.00 C ATOM 405 CD1 TYR A 27 6.441 -7.639 -8.783 1.00 0.00 C ATOM 406 CD2 TYR A 27 7.532 -7.830 -6.609 1.00 0.00 C ATOM 407 CE1 TYR A 27 7.466 -8.408 -9.367 1.00 0.00 C ATOM 408 CE2 TYR A 27 8.557 -8.600 -7.188 1.00 0.00 C ATOM 409 CZ TYR A 27 8.520 -8.898 -8.565 1.00 0.00 C ATOM 410 OH TYR A 27 9.476 -9.701 -9.102 1.00 0.00 O ATOM 0 H TYR A 27 3.377 -5.921 -5.365 1.00 0.00 H new ATOM 0 HA TYR A 27 3.692 -7.923 -7.316 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.938 -5.858 -7.424 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.654 -6.129 -5.848 1.00 0.00 H new ATOM 0 HD1 TYR A 27 5.632 -7.266 -9.393 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.559 -7.603 -5.554 1.00 0.00 H new ATOM 0 HE1 TYR A 27 7.446 -8.622 -10.425 1.00 0.00 H new ATOM 0 HE2 TYR A 27 9.371 -8.962 -6.578 1.00 0.00 H new ATOM 0 HH TYR A 27 10.125 -9.945 -8.409 1.00 0.00 H new ATOM 420 N LEU A 28 5.016 -8.689 -4.362 1.00 0.00 N ATOM 421 CA LEU A 28 5.483 -9.809 -3.538 1.00 0.00 C ATOM 422 C LEU A 28 4.524 -11.011 -3.590 1.00 0.00 C ATOM 423 O LEU A 28 4.991 -12.146 -3.642 1.00 0.00 O ATOM 424 CB LEU A 28 5.759 -9.303 -2.112 1.00 0.00 C ATOM 425 CG LEU A 28 6.085 -10.418 -1.093 1.00 0.00 C ATOM 426 CD1 LEU A 28 7.007 -9.884 0.006 1.00 0.00 C ATOM 427 CD2 LEU A 28 4.817 -11.011 -0.449 1.00 0.00 C ATOM 0 H LEU A 28 4.974 -7.802 -3.861 1.00 0.00 H new ATOM 0 HA LEU A 28 6.419 -10.191 -3.945 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.592 -8.601 -2.143 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.888 -8.749 -1.761 1.00 0.00 H new ATOM 0 HG LEU A 28 6.586 -11.213 -1.646 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.227 -10.682 0.716 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.936 -9.528 -0.440 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.515 -9.062 0.526 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.099 -11.790 0.259 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.273 -10.225 0.074 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.181 -11.438 -1.224 1.00 0.00 H new ATOM 439 N ASN A 29 3.208 -10.776 -3.661 1.00 0.00 N ATOM 440 CA ASN A 29 2.196 -11.822 -3.800 1.00 0.00 C ATOM 441 C ASN A 29 2.404 -12.714 -5.041 1.00 0.00 C ATOM 442 O ASN A 29 2.103 -13.905 -5.000 1.00 0.00 O ATOM 443 CB ASN A 29 0.809 -11.162 -3.815 1.00 0.00 C ATOM 444 CG ASN A 29 -0.302 -12.148 -3.503 1.00 0.00 C ATOM 445 OD1 ASN A 29 -0.260 -12.875 -2.526 1.00 0.00 O ATOM 446 ND2 ASN A 29 -1.353 -12.171 -4.297 1.00 0.00 N ATOM 0 H ASN A 29 2.813 -9.836 -3.622 1.00 0.00 H new ATOM 0 HA ASN A 29 2.286 -12.494 -2.947 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.787 -10.351 -3.087 1.00 0.00 H new ATOM 0 HB3 ASN A 29 0.632 -10.716 -4.794 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.132 -12.797 -4.094 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -1.388 -11.562 -5.115 1.00 0.00 H new ATOM 453 N LEU A 30 2.955 -12.172 -6.137 1.00 0.00 N ATOM 454 CA LEU A 30 3.272 -12.943 -7.344 1.00 0.00 C ATOM 455 C LEU A 30 4.451 -13.906 -7.119 1.00 0.00 C ATOM 456 O LEU A 30 4.540 -14.935 -7.785 1.00 0.00 O ATOM 457 CB LEU A 30 3.522 -11.955 -8.501 1.00 0.00 C ATOM 458 CG LEU A 30 3.425 -12.594 -9.905 1.00 0.00 C ATOM 459 CD1 LEU A 30 2.997 -11.546 -10.940 1.00 0.00 C ATOM 460 CD2 LEU A 30 4.740 -13.242 -10.371 1.00 0.00 C ATOM 0 H LEU A 30 3.193 -11.183 -6.209 1.00 0.00 H new ATOM 0 HA LEU A 30 2.429 -13.583 -7.603 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.800 -11.141 -8.433 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.512 -11.514 -8.381 1.00 0.00 H new ATOM 0 HG LEU A 30 2.678 -13.384 -9.824 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.933 -12.011 -11.924 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.023 -11.141 -10.666 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.731 -10.740 -10.967 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.602 -13.671 -11.363 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.525 -12.486 -10.408 1.00 0.00 H new ATOM 0 HD23 LEU A 30 5.026 -14.028 -9.672 1.00 0.00 H new ATOM 472 N VAL A 31 5.315 -13.619 -6.138 1.00 0.00 N ATOM 473 CA VAL A 31 6.480 -14.437 -5.773 1.00 0.00 C ATOM 474 C VAL A 31 6.105 -15.561 -4.783 1.00 0.00 C ATOM 475 O VAL A 31 6.972 -16.307 -4.335 1.00 0.00 O ATOM 476 CB VAL A 31 7.637 -13.547 -5.244 1.00 0.00 C ATOM 477 CG1 VAL A 31 8.994 -14.278 -5.318 1.00 0.00 C ATOM 478 CG2 VAL A 31 7.754 -12.213 -6.011 1.00 0.00 C ATOM 0 H VAL A 31 5.221 -12.785 -5.558 1.00 0.00 H new ATOM 0 HA VAL A 31 6.838 -14.932 -6.676 1.00 0.00 H new ATOM 0 HB VAL A 31 7.390 -13.333 -4.204 1.00 0.00 H new ATOM 0 HG11 VAL A 31 9.780 -13.625 -4.940 1.00 0.00 H new ATOM 0 HG12 VAL A 31 8.953 -15.184 -4.713 1.00 0.00 H new ATOM 0 HG13 VAL A 31 9.209 -14.542 -6.353 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.578 -11.629 -5.601 1.00 0.00 H new ATOM 0 HG22 VAL A 31 7.941 -12.415 -7.066 1.00 0.00 H new ATOM 0 HG23 VAL A 31 6.825 -11.652 -5.908 1.00 0.00 H new ATOM 488 N THR A 32 4.813 -15.724 -4.457 1.00 0.00 N ATOM 489 CA THR A 32 4.291 -16.727 -3.514 1.00 0.00 C ATOM 490 C THR A 32 3.052 -17.437 -4.085 1.00 0.00 C ATOM 491 O THR A 32 1.913 -17.251 -3.665 1.00 0.00 O ATOM 492 CB THR A 32 4.098 -16.123 -2.110 1.00 0.00 C ATOM 493 OG1 THR A 32 3.604 -17.104 -1.224 1.00 0.00 O ATOM 494 CG2 THR A 32 3.203 -14.882 -2.077 1.00 0.00 C ATOM 0 H THR A 32 4.077 -15.141 -4.856 1.00 0.00 H new ATOM 0 HA THR A 32 5.033 -17.515 -3.385 1.00 0.00 H new ATOM 0 HB THR A 32 5.084 -15.786 -1.791 1.00 0.00 H new ATOM 0 HG1 THR A 32 3.486 -16.711 -0.334 1.00 0.00 H new ATOM 0 HG21 THR A 32 3.120 -14.521 -1.052 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.638 -14.103 -2.702 1.00 0.00 H new ATOM 0 HG23 THR A 32 2.212 -15.138 -2.453 1.00 0.00 H new