USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 205 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 7 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0.698 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 125:sc= 0.938 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HE2:sc= -0.246 K(o=-0.25,f=-1.2) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.032) USER MOD ----------------------------------------------------------------- ATOM 70 N PRO A 5 4.754 0.086 -2.657 1.00 0.00 N ATOM 71 CA PRO A 5 4.978 1.216 -3.550 1.00 0.00 C ATOM 72 C PRO A 5 5.560 2.414 -2.791 1.00 0.00 C ATOM 73 O PRO A 5 5.345 2.574 -1.587 1.00 0.00 O ATOM 74 CB PRO A 5 3.615 1.531 -4.171 1.00 0.00 C ATOM 75 CG PRO A 5 2.583 0.940 -3.210 1.00 0.00 C ATOM 76 CD PRO A 5 3.343 -0.050 -2.332 1.00 0.00 C ATOM 0 HA PRO A 5 5.710 0.982 -4.323 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.475 2.606 -4.285 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.525 1.090 -5.164 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.120 1.721 -2.607 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.782 0.442 -3.756 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.169 0.159 -1.276 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.002 -1.069 -2.516 1.00 0.00 H new ATOM 84 N GLU A 6 6.297 3.273 -3.502 1.00 0.00 N ATOM 85 CA GLU A 6 6.850 4.487 -2.908 1.00 0.00 C ATOM 86 C GLU A 6 5.765 5.566 -2.691 1.00 0.00 C ATOM 87 O GLU A 6 4.623 5.467 -3.166 1.00 0.00 O ATOM 88 CB GLU A 6 8.051 5.004 -3.731 1.00 0.00 C ATOM 89 CG GLU A 6 9.160 5.538 -2.805 1.00 0.00 C ATOM 90 CD GLU A 6 9.944 6.707 -3.405 1.00 0.00 C ATOM 91 OE1 GLU A 6 10.975 6.438 -4.061 1.00 0.00 O ATOM 92 OE2 GLU A 6 9.529 7.854 -3.133 1.00 0.00 O ATOM 0 H GLU A 6 6.523 3.147 -4.489 1.00 0.00 H new ATOM 0 HA GLU A 6 7.227 4.237 -1.916 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.445 4.199 -4.352 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.722 5.795 -4.405 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.714 5.855 -1.862 1.00 0.00 H new ATOM 0 HG3 GLU A 6 9.851 4.728 -2.574 1.00 0.00 H new ATOM 99 N TYR A 7 6.130 6.606 -1.937 1.00 0.00 N ATOM 100 CA TYR A 7 5.254 7.720 -1.594 1.00 0.00 C ATOM 101 C TYR A 7 5.546 8.932 -2.499 1.00 0.00 C ATOM 102 O TYR A 7 6.699 9.140 -2.868 1.00 0.00 O ATOM 103 CB TYR A 7 5.452 8.065 -0.106 1.00 0.00 C ATOM 104 CG TYR A 7 4.168 8.451 0.600 1.00 0.00 C ATOM 105 CD1 TYR A 7 3.160 7.482 0.779 1.00 0.00 C ATOM 106 CD2 TYR A 7 3.966 9.771 1.048 1.00 0.00 C ATOM 107 CE1 TYR A 7 1.944 7.833 1.394 1.00 0.00 C ATOM 108 CE2 TYR A 7 2.747 10.130 1.656 1.00 0.00 C ATOM 109 CZ TYR A 7 1.733 9.160 1.827 1.00 0.00 C ATOM 110 OH TYR A 7 0.548 9.510 2.396 1.00 0.00 O ATOM 0 H TYR A 7 7.066 6.695 -1.541 1.00 0.00 H new ATOM 0 HA TYR A 7 4.213 7.441 -1.756 1.00 0.00 H new ATOM 0 HB2 TYR A 7 5.893 7.208 0.402 1.00 0.00 H new ATOM 0 HB3 TYR A 7 6.164 8.886 -0.023 1.00 0.00 H new ATOM 0 HD1 TYR A 7 3.321 6.468 0.443 1.00 0.00 H new ATOM 0 HD2 TYR A 7 4.746 10.508 0.925 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.174 7.089 1.534 1.00 0.00 H new ATOM 0 HE2 TYR A 7 2.587 11.144 1.991 1.00 0.00 H new ATOM 0 HH TYR A 7 0.569 10.459 2.638 1.00 0.00 H new ATOM 120 N PRO A 8 4.550 9.769 -2.839 1.00 0.00 N ATOM 121 CA PRO A 8 4.775 10.953 -3.668 1.00 0.00 C ATOM 122 C PRO A 8 5.533 12.056 -2.910 1.00 0.00 C ATOM 123 O PRO A 8 6.508 12.607 -3.417 1.00 0.00 O ATOM 124 CB PRO A 8 3.383 11.405 -4.120 1.00 0.00 C ATOM 125 CG PRO A 8 2.414 10.785 -3.112 1.00 0.00 C ATOM 126 CD PRO A 8 3.154 9.623 -2.467 1.00 0.00 C ATOM 0 HA PRO A 8 5.412 10.726 -4.523 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.304 12.492 -4.125 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.168 11.065 -5.133 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.111 11.517 -2.363 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.506 10.441 -3.607 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.037 9.641 -1.383 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.757 8.669 -2.814 1.00 0.00 H new ATOM 134 N GLY A 9 5.079 12.377 -1.692 1.00 0.00 N ATOM 135 CA GLY A 9 5.634 13.419 -0.830 1.00 0.00 C ATOM 136 C GLY A 9 4.613 14.505 -0.476 1.00 0.00 C ATOM 137 O GLY A 9 3.482 14.510 -0.964 1.00 0.00 O ATOM 0 H GLY A 9 4.285 11.898 -1.267 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.006 12.964 0.088 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.488 13.878 -1.327 1.00 0.00 H new ATOM 141 N GLU A 10 5.028 15.436 0.389 1.00 0.00 N ATOM 142 CA GLU A 10 4.222 16.580 0.827 1.00 0.00 C ATOM 143 C GLU A 10 4.257 17.698 -0.235 1.00 0.00 C ATOM 144 O GLU A 10 5.019 18.654 -0.118 1.00 0.00 O ATOM 145 CB GLU A 10 4.698 17.060 2.215 1.00 0.00 C ATOM 146 CG GLU A 10 4.388 16.015 3.302 1.00 0.00 C ATOM 147 CD GLU A 10 4.791 16.451 4.719 1.00 0.00 C ATOM 148 OE1 GLU A 10 4.011 17.199 5.354 1.00 0.00 O ATOM 149 OE2 GLU A 10 5.826 15.940 5.206 1.00 0.00 O ATOM 0 H GLU A 10 5.955 15.415 0.814 1.00 0.00 H new ATOM 0 HA GLU A 10 3.180 16.278 0.931 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.770 17.253 2.188 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.211 18.003 2.464 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.320 15.798 3.289 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.905 15.087 3.058 1.00 0.00 H new ATOM 156 N ASP A 11 3.446 17.549 -1.290 1.00 0.00 N ATOM 157 CA ASP A 11 3.279 18.537 -2.379 1.00 0.00 C ATOM 158 C ASP A 11 1.945 18.325 -3.120 1.00 0.00 C ATOM 159 O ASP A 11 1.216 19.275 -3.399 1.00 0.00 O ATOM 160 CB ASP A 11 4.464 18.431 -3.369 1.00 0.00 C ATOM 161 CG ASP A 11 4.714 19.708 -4.199 1.00 0.00 C ATOM 162 OD1 ASP A 11 3.743 20.266 -4.752 1.00 0.00 O ATOM 163 OD2 ASP A 11 5.895 20.118 -4.310 1.00 0.00 O ATOM 0 H ASP A 11 2.869 16.718 -1.419 1.00 0.00 H new ATOM 0 HA ASP A 11 3.265 19.534 -1.940 1.00 0.00 H new ATOM 0 HB2 ASP A 11 5.369 18.192 -2.810 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.281 17.599 -4.049 1.00 0.00 H new ATOM 168 N ALA A 12 1.604 17.054 -3.389 1.00 0.00 N ATOM 169 CA ALA A 12 0.355 16.637 -4.022 1.00 0.00 C ATOM 170 C ALA A 12 -0.899 17.146 -3.290 1.00 0.00 C ATOM 171 O ALA A 12 -0.868 17.521 -2.115 1.00 0.00 O ATOM 172 CB ALA A 12 0.345 15.110 -4.103 1.00 0.00 C ATOM 0 H ALA A 12 2.214 16.268 -3.162 1.00 0.00 H new ATOM 0 HA ALA A 12 0.316 17.081 -5.017 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.580 14.777 -4.573 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.195 14.771 -4.695 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.413 14.692 -3.099 1.00 0.00 H new ATOM 178 N SER A 13 -2.032 17.113 -4.002 1.00 0.00 N ATOM 179 CA SER A 13 -3.292 17.646 -3.490 1.00 0.00 C ATOM 180 C SER A 13 -3.844 16.800 -2.326 1.00 0.00 C ATOM 181 O SER A 13 -3.529 15.609 -2.212 1.00 0.00 O ATOM 182 CB SER A 13 -4.306 17.818 -4.639 1.00 0.00 C ATOM 183 OG SER A 13 -5.386 16.899 -4.588 1.00 0.00 O ATOM 0 H SER A 13 -2.097 16.719 -4.941 1.00 0.00 H new ATOM 0 HA SER A 13 -3.103 18.634 -3.071 1.00 0.00 H new ATOM 0 HB2 SER A 13 -4.702 18.833 -4.613 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.787 17.703 -5.590 1.00 0.00 H new ATOM 0 HG SER A 13 -5.991 17.063 -5.341 1.00 0.00 H new ATOM 189 N PRO A 14 -4.750 17.367 -1.502 1.00 0.00 N ATOM 190 CA PRO A 14 -5.429 16.616 -0.451 1.00 0.00 C ATOM 191 C PRO A 14 -6.397 15.557 -1.010 1.00 0.00 C ATOM 192 O PRO A 14 -6.922 14.755 -0.243 1.00 0.00 O ATOM 193 CB PRO A 14 -6.143 17.665 0.408 1.00 0.00 C ATOM 194 CG PRO A 14 -6.317 18.887 -0.498 1.00 0.00 C ATOM 195 CD PRO A 14 -5.312 18.705 -1.634 1.00 0.00 C ATOM 0 HA PRO A 14 -4.718 16.038 0.139 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -7.107 17.296 0.758 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -5.557 17.913 1.293 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.335 18.948 -0.882 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.127 19.810 0.049 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.800 18.824 -2.602 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.527 19.459 -1.578 1.00 0.00 H new ATOM 203 N GLU A 15 -6.621 15.525 -2.330 1.00 0.00 N ATOM 204 CA GLU A 15 -7.450 14.534 -3.008 1.00 0.00 C ATOM 205 C GLU A 15 -6.603 13.395 -3.567 1.00 0.00 C ATOM 206 O GLU A 15 -6.908 12.239 -3.288 1.00 0.00 O ATOM 207 CB GLU A 15 -8.258 15.183 -4.145 1.00 0.00 C ATOM 208 CG GLU A 15 -9.620 14.491 -4.302 1.00 0.00 C ATOM 209 CD GLU A 15 -10.101 14.485 -5.761 1.00 0.00 C ATOM 210 OE1 GLU A 15 -10.517 15.564 -6.244 1.00 0.00 O ATOM 211 OE2 GLU A 15 -10.045 13.397 -6.384 1.00 0.00 O ATOM 0 H GLU A 15 -6.217 16.209 -2.969 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.140 14.125 -2.269 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -8.404 16.243 -3.936 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.700 15.116 -5.079 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.549 13.465 -3.940 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -10.357 14.998 -3.680 1.00 0.00 H new ATOM 218 N GLU A 16 -5.539 13.706 -4.325 1.00 0.00 N ATOM 219 CA GLU A 16 -4.679 12.711 -4.975 1.00 0.00 C ATOM 220 C GLU A 16 -4.203 11.671 -3.966 1.00 0.00 C ATOM 221 O GLU A 16 -4.364 10.475 -4.198 1.00 0.00 O ATOM 222 CB GLU A 16 -3.474 13.386 -5.648 1.00 0.00 C ATOM 223 CG GLU A 16 -3.013 12.618 -6.896 1.00 0.00 C ATOM 224 CD GLU A 16 -1.684 13.164 -7.435 1.00 0.00 C ATOM 225 OE1 GLU A 16 -1.507 14.404 -7.372 1.00 0.00 O ATOM 226 OE2 GLU A 16 -0.858 12.329 -7.874 1.00 0.00 O ATOM 0 H GLU A 16 -5.251 14.668 -4.504 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.267 12.209 -5.743 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.738 14.406 -5.926 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.650 13.452 -4.937 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.901 11.561 -6.653 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.777 12.688 -7.670 1.00 0.00 H new ATOM 233 N LEU A 17 -3.682 12.130 -2.820 1.00 0.00 N ATOM 234 CA LEU A 17 -3.231 11.254 -1.747 1.00 0.00 C ATOM 235 C LEU A 17 -4.403 10.532 -1.095 1.00 0.00 C ATOM 236 O LEU A 17 -4.331 9.321 -0.934 1.00 0.00 O ATOM 237 CB LEU A 17 -2.410 12.014 -0.694 1.00 0.00 C ATOM 238 CG LEU A 17 -1.342 12.969 -1.260 1.00 0.00 C ATOM 239 CD1 LEU A 17 -0.443 13.488 -0.127 1.00 0.00 C ATOM 240 CD2 LEU A 17 -0.540 12.308 -2.385 1.00 0.00 C ATOM 0 H LEU A 17 -3.564 13.123 -2.617 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.578 10.508 -2.199 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.093 12.588 -0.069 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.919 11.288 -0.046 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.842 13.829 -1.706 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.308 14.162 -0.538 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.050 14.023 0.603 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.051 12.647 0.359 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.205 13.009 -2.762 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.040 11.419 -2.001 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.213 12.025 -3.194 1.00 0.00 H new ATOM 252 N SER A 18 -5.490 11.241 -0.760 1.00 0.00 N ATOM 253 CA SER A 18 -6.706 10.650 -0.185 1.00 0.00 C ATOM 254 C SER A 18 -7.307 9.538 -1.056 1.00 0.00 C ATOM 255 O SER A 18 -7.915 8.618 -0.507 1.00 0.00 O ATOM 256 CB SER A 18 -7.765 11.730 0.044 1.00 0.00 C ATOM 257 OG SER A 18 -8.877 11.187 0.734 1.00 0.00 O ATOM 0 H SER A 18 -5.550 12.252 -0.882 1.00 0.00 H new ATOM 0 HA SER A 18 -6.406 10.201 0.762 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.338 12.552 0.618 1.00 0.00 H new ATOM 0 HB3 SER A 18 -8.087 12.142 -0.912 1.00 0.00 H new ATOM 0 HG SER A 18 -9.548 11.887 0.876 1.00 0.00 H new ATOM 263 N ARG A 19 -7.151 9.631 -2.383 1.00 0.00 N ATOM 264 CA ARG A 19 -7.506 8.626 -3.389 1.00 0.00 C ATOM 265 C ARG A 19 -6.455 7.521 -3.488 1.00 0.00 C ATOM 266 O ARG A 19 -6.792 6.356 -3.302 1.00 0.00 O ATOM 267 CB ARG A 19 -7.668 9.324 -4.748 1.00 0.00 C ATOM 268 CG ARG A 19 -9.094 9.841 -4.990 1.00 0.00 C ATOM 269 CD ARG A 19 -9.855 8.928 -5.971 1.00 0.00 C ATOM 270 NE ARG A 19 -10.851 9.679 -6.752 1.00 0.00 N ATOM 271 CZ ARG A 19 -10.600 10.494 -7.774 1.00 0.00 C ATOM 272 NH1 ARG A 19 -9.371 10.703 -8.199 1.00 0.00 N ATOM 273 NH2 ARG A 19 -11.587 11.099 -8.392 1.00 0.00 N ATOM 0 H ARG A 19 -6.747 10.465 -2.808 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.442 8.153 -3.091 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.970 10.159 -4.807 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.400 8.627 -5.542 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.632 9.891 -4.043 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.054 10.855 -5.388 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -9.147 8.450 -6.648 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -10.352 8.132 -5.416 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.828 9.564 -6.484 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.587 10.236 -7.743 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.203 11.332 -8.984 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.549 10.945 -8.089 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -11.392 11.723 -9.175 1.00 0.00 H new ATOM 287 N TYR A 20 -5.195 7.875 -3.765 1.00 0.00 N ATOM 288 CA TYR A 20 -4.050 6.961 -3.864 1.00 0.00 C ATOM 289 C TYR A 20 -3.923 6.061 -2.636 1.00 0.00 C ATOM 290 O TYR A 20 -3.657 4.864 -2.767 1.00 0.00 O ATOM 291 CB TYR A 20 -2.763 7.779 -4.015 1.00 0.00 C ATOM 292 CG TYR A 20 -1.489 6.965 -3.860 1.00 0.00 C ATOM 293 CD1 TYR A 20 -1.157 5.994 -4.823 1.00 0.00 C ATOM 294 CD2 TYR A 20 -0.665 7.145 -2.730 1.00 0.00 C ATOM 295 CE1 TYR A 20 0.009 5.217 -4.668 1.00 0.00 C ATOM 296 CE2 TYR A 20 0.523 6.397 -2.595 1.00 0.00 C ATOM 297 CZ TYR A 20 0.867 5.428 -3.567 1.00 0.00 C ATOM 298 OH TYR A 20 1.996 4.672 -3.445 1.00 0.00 O ATOM 0 H TYR A 20 -4.934 8.846 -3.933 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.211 6.323 -4.733 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.760 8.255 -4.996 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.764 8.578 -3.273 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.796 5.844 -5.681 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.944 7.857 -1.967 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.247 4.456 -5.396 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.172 6.564 -1.748 1.00 0.00 H new ATOM 0 HH TYR A 20 2.776 5.260 -3.364 1.00 0.00 H new ATOM 308 N TYR A 21 -4.184 6.630 -1.453 1.00 0.00 N ATOM 309 CA TYR A 21 -4.294 5.925 -0.188 1.00 0.00 C ATOM 310 C TYR A 21 -5.133 4.670 -0.327 1.00 0.00 C ATOM 311 O TYR A 21 -4.715 3.647 0.183 1.00 0.00 O ATOM 312 CB TYR A 21 -4.924 6.804 0.904 1.00 0.00 C ATOM 313 CG TYR A 21 -3.967 7.259 1.984 1.00 0.00 C ATOM 314 CD1 TYR A 21 -3.225 6.301 2.703 1.00 0.00 C ATOM 315 CD2 TYR A 21 -3.862 8.625 2.308 1.00 0.00 C ATOM 316 CE1 TYR A 21 -2.377 6.708 3.749 1.00 0.00 C ATOM 317 CE2 TYR A 21 -3.010 9.038 3.348 1.00 0.00 C ATOM 318 CZ TYR A 21 -2.265 8.077 4.069 1.00 0.00 C ATOM 319 OH TYR A 21 -1.435 8.465 5.073 1.00 0.00 O ATOM 0 H TYR A 21 -4.329 7.635 -1.356 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.276 5.662 0.101 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.364 7.684 0.434 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.739 6.251 1.370 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.307 5.254 2.451 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -4.436 9.356 1.758 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -1.813 5.974 4.306 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.925 10.086 3.595 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.470 9.440 5.168 1.00 0.00 H new ATOM 329 N ALA A 22 -6.277 4.725 -1.017 1.00 0.00 N ATOM 330 CA ALA A 22 -7.122 3.563 -1.236 1.00 0.00 C ATOM 331 C ALA A 22 -6.359 2.432 -1.935 1.00 0.00 C ATOM 332 O ALA A 22 -6.472 1.299 -1.496 1.00 0.00 O ATOM 333 CB ALA A 22 -8.365 3.968 -2.032 1.00 0.00 C ATOM 0 H ALA A 22 -6.637 5.582 -1.437 1.00 0.00 H new ATOM 0 HA ALA A 22 -7.436 3.179 -0.265 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.995 3.093 -2.193 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.924 4.720 -1.476 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.062 4.380 -2.995 1.00 0.00 H new ATOM 339 N SER A 23 -5.553 2.725 -2.964 1.00 0.00 N ATOM 340 CA SER A 23 -4.687 1.758 -3.659 1.00 0.00 C ATOM 341 C SER A 23 -3.581 1.203 -2.748 1.00 0.00 C ATOM 342 O SER A 23 -3.348 -0.008 -2.725 1.00 0.00 O ATOM 343 CB SER A 23 -4.048 2.414 -4.898 1.00 0.00 C ATOM 344 OG SER A 23 -4.428 1.748 -6.089 1.00 0.00 O ATOM 0 H SER A 23 -5.482 3.667 -3.348 1.00 0.00 H new ATOM 0 HA SER A 23 -5.319 0.923 -3.961 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.348 3.460 -4.953 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.962 2.398 -4.801 1.00 0.00 H new ATOM 0 HG SER A 23 -4.009 2.188 -6.858 1.00 0.00 H new ATOM 350 N LEU A 24 -2.903 2.083 -1.995 1.00 0.00 N ATOM 351 CA LEU A 24 -1.863 1.707 -1.030 1.00 0.00 C ATOM 352 C LEU A 24 -2.449 0.820 0.078 1.00 0.00 C ATOM 353 O LEU A 24 -1.975 -0.286 0.332 1.00 0.00 O ATOM 354 CB LEU A 24 -1.197 2.978 -0.447 1.00 0.00 C ATOM 355 CG LEU A 24 0.342 2.892 -0.423 1.00 0.00 C ATOM 356 CD1 LEU A 24 0.973 4.241 -0.049 1.00 0.00 C ATOM 357 CD2 LEU A 24 0.900 1.775 0.479 1.00 0.00 C ATOM 0 H LEU A 24 -3.065 3.089 -2.041 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.095 1.127 -1.542 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.498 3.843 -1.037 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.563 3.141 0.567 1.00 0.00 H new ATOM 0 HG LEU A 24 0.624 2.630 -1.443 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.059 4.145 -0.041 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.680 4.995 -0.780 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.628 4.542 0.940 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.989 1.784 0.438 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.574 1.940 1.506 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.532 0.809 0.132 1.00 0.00 H new ATOM 369 N ARG A 25 -3.516 1.296 0.721 1.00 0.00 N ATOM 370 CA ARG A 25 -4.260 0.568 1.739 1.00 0.00 C ATOM 371 C ARG A 25 -4.800 -0.722 1.161 1.00 0.00 C ATOM 372 O ARG A 25 -4.611 -1.741 1.798 1.00 0.00 O ATOM 373 CB ARG A 25 -5.396 1.420 2.318 1.00 0.00 C ATOM 374 CG ARG A 25 -5.581 1.150 3.814 1.00 0.00 C ATOM 375 CD ARG A 25 -6.782 1.928 4.371 1.00 0.00 C ATOM 376 NE ARG A 25 -6.680 3.383 4.122 1.00 0.00 N ATOM 377 CZ ARG A 25 -5.909 4.260 4.753 1.00 0.00 C ATOM 378 NH1 ARG A 25 -5.144 3.908 5.762 1.00 0.00 N ATOM 379 NH2 ARG A 25 -5.894 5.518 4.376 1.00 0.00 N ATOM 0 H ARG A 25 -3.894 2.226 0.540 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.579 0.332 2.556 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.179 2.476 2.160 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.324 1.203 1.789 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.727 0.082 3.979 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.677 1.435 4.353 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.698 1.549 3.918 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.860 1.751 5.444 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.271 3.755 3.379 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.132 2.939 6.079 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.562 4.604 6.228 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.476 5.824 3.596 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.300 6.189 4.863 1.00 0.00 H new ATOM 393 N HIS A 26 -5.408 -0.712 -0.032 1.00 0.00 N ATOM 394 CA HIS A 26 -5.929 -1.908 -0.693 1.00 0.00 C ATOM 395 C HIS A 26 -4.887 -3.014 -0.693 1.00 0.00 C ATOM 396 O HIS A 26 -5.232 -4.091 -0.229 1.00 0.00 O ATOM 397 CB HIS A 26 -6.430 -1.642 -2.123 1.00 0.00 C ATOM 398 CG HIS A 26 -6.904 -2.881 -2.853 1.00 0.00 C ATOM 399 ND1 HIS A 26 -7.244 -4.090 -2.282 1.00 0.00 N ATOM 400 CD2 HIS A 26 -7.050 -3.016 -4.208 1.00 0.00 C ATOM 401 CE1 HIS A 26 -7.594 -4.929 -3.271 1.00 0.00 C ATOM 402 NE2 HIS A 26 -7.501 -4.316 -4.466 1.00 0.00 N ATOM 0 H HIS A 26 -5.552 0.142 -0.571 1.00 0.00 H new ATOM 0 HA HIS A 26 -6.796 -2.226 -0.115 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -7.248 -0.923 -2.082 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.627 -1.180 -2.698 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -7.232 -4.308 -1.286 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.852 -2.254 -4.947 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -7.906 -5.953 -3.127 1.00 0.00 H new ATOM 410 N TYR A 27 -3.645 -2.745 -1.128 1.00 0.00 N ATOM 411 CA TYR A 27 -2.523 -3.686 -1.011 1.00 0.00 C ATOM 412 C TYR A 27 -2.503 -4.354 0.370 1.00 0.00 C ATOM 413 O TYR A 27 -2.605 -5.578 0.455 1.00 0.00 O ATOM 414 CB TYR A 27 -1.174 -3.005 -1.357 1.00 0.00 C ATOM 415 CG TYR A 27 -0.030 -3.249 -0.370 1.00 0.00 C ATOM 416 CD1 TYR A 27 0.373 -4.566 -0.065 1.00 0.00 C ATOM 417 CD2 TYR A 27 0.551 -2.177 0.339 1.00 0.00 C ATOM 418 CE1 TYR A 27 1.333 -4.809 0.929 1.00 0.00 C ATOM 419 CE2 TYR A 27 1.512 -2.413 1.344 1.00 0.00 C ATOM 420 CZ TYR A 27 1.912 -3.737 1.629 1.00 0.00 C ATOM 421 OH TYR A 27 2.863 -4.010 2.559 1.00 0.00 O ATOM 0 H TYR A 27 -3.392 -1.863 -1.573 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.670 -4.478 -1.745 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.858 -3.348 -2.342 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.340 -1.930 -1.432 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.062 -5.396 -0.602 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.257 -1.164 0.110 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.628 -5.823 1.157 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.939 -1.586 1.892 1.00 0.00 H new ATOM 0 HH TYR A 27 3.175 -3.173 2.963 1.00 0.00 H new ATOM 431 N LEU A 28 -2.365 -3.568 1.446 1.00 0.00 N ATOM 432 CA LEU A 28 -2.278 -4.113 2.798 1.00 0.00 C ATOM 433 C LEU A 28 -3.572 -4.865 3.135 1.00 0.00 C ATOM 434 O LEU A 28 -3.501 -6.002 3.592 1.00 0.00 O ATOM 435 CB LEU A 28 -1.852 -3.016 3.807 1.00 0.00 C ATOM 436 CG LEU A 28 -2.959 -2.352 4.660 1.00 0.00 C ATOM 437 CD1 LEU A 28 -3.545 -3.296 5.726 1.00 0.00 C ATOM 438 CD2 LEU A 28 -2.462 -1.058 5.315 1.00 0.00 C ATOM 0 H LEU A 28 -2.312 -2.550 1.401 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.486 -4.858 2.868 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.121 -3.453 4.488 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.341 -2.230 3.251 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.764 -2.110 3.966 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.316 -2.773 6.291 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.981 -4.168 5.239 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.753 -3.616 6.403 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.265 -0.618 5.907 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.614 -1.280 5.963 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.153 -0.354 4.542 1.00 0.00 H new ATOM 450 N ASN A 29 -4.732 -4.262 2.838 1.00 0.00 N ATOM 451 CA ASN A 29 -6.091 -4.772 3.036 1.00 0.00 C ATOM 452 C ASN A 29 -6.361 -6.072 2.259 1.00 0.00 C ATOM 453 O ASN A 29 -7.319 -6.775 2.571 1.00 0.00 O ATOM 454 CB ASN A 29 -7.122 -3.689 2.654 1.00 0.00 C ATOM 455 CG ASN A 29 -8.171 -3.485 3.734 1.00 0.00 C ATOM 456 OD1 ASN A 29 -7.863 -3.214 4.883 1.00 0.00 O ATOM 457 ND2 ASN A 29 -9.441 -3.566 3.399 1.00 0.00 N ATOM 0 H ASN A 29 -4.742 -3.332 2.420 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.191 -5.016 4.094 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.605 -2.747 2.470 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.613 -3.970 1.722 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -10.165 -3.402 4.099 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -9.702 -3.792 2.439 1.00 0.00 H new ATOM 464 N LEU A 30 -5.525 -6.382 1.262 1.00 0.00 N ATOM 465 CA LEU A 30 -5.479 -7.627 0.506 1.00 0.00 C ATOM 466 C LEU A 30 -4.495 -8.596 1.170 1.00 0.00 C ATOM 467 O LEU A 30 -4.863 -9.729 1.463 1.00 0.00 O ATOM 468 CB LEU A 30 -5.185 -7.324 -0.989 1.00 0.00 C ATOM 469 CG LEU A 30 -3.885 -7.875 -1.612 1.00 0.00 C ATOM 470 CD1 LEU A 30 -3.865 -9.409 -1.653 1.00 0.00 C ATOM 471 CD2 LEU A 30 -3.688 -7.302 -3.014 1.00 0.00 C ATOM 0 H LEU A 30 -4.816 -5.721 0.945 1.00 0.00 H new ATOM 0 HA LEU A 30 -6.445 -8.131 0.518 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.021 -7.706 -1.575 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.178 -6.241 -1.112 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.059 -7.560 -0.974 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.931 -9.749 -2.100 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.946 -9.801 -0.639 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.704 -9.768 -2.249 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.768 -7.698 -3.443 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -4.532 -7.583 -3.644 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -3.623 -6.215 -2.957 1.00 0.00 H new ATOM 483 N VAL A 31 -3.256 -8.171 1.448 1.00 0.00 N ATOM 484 CA VAL A 31 -2.222 -9.017 2.067 1.00 0.00 C ATOM 485 C VAL A 31 -2.666 -9.517 3.453 1.00 0.00 C ATOM 486 O VAL A 31 -2.319 -10.626 3.850 1.00 0.00 O ATOM 487 CB VAL A 31 -0.872 -8.264 2.071 1.00 0.00 C ATOM 488 CG1 VAL A 31 0.138 -8.809 3.089 1.00 0.00 C ATOM 489 CG2 VAL A 31 -0.232 -8.350 0.674 1.00 0.00 C ATOM 0 H VAL A 31 -2.938 -7.222 1.249 1.00 0.00 H new ATOM 0 HA VAL A 31 -2.078 -9.921 1.475 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.102 -7.237 2.353 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.060 -8.230 3.033 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.279 -8.730 4.093 1.00 0.00 H new ATOM 0 HG13 VAL A 31 0.352 -9.854 2.866 1.00 0.00 H new ATOM 0 HG21 VAL A 31 0.720 -7.819 0.677 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -0.064 -9.395 0.415 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -0.898 -7.897 -0.060 1.00 0.00 H new