USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 240 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 17 HIS : no HE2:sc= -1.72 K(o=-1.7,f=-2.5!) USER MOD Set 1.2: A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= -0.111 USER MOD Single : A 26 HIS : no HD1:sc= -12.5! C(o=-13!,f=-15!) USER MOD Single : A 29 SER OG : rot -34:sc= 0.196 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 35:sc= 1.06 USER MOD Single : A 33 GLN :FLIP amide:sc= 0 F(o=-0.53,f=0) USER MOD Single : A 35 GLN : amide:sc= -1.53 K(o=-1.5,f=-2.7!) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.822! USER MOD ----------------------------------------------------------------- ATOM 73 N LEU A 9 6.213 -2.695 -3.668 1.00 0.00 N ATOM 74 CA LEU A 9 6.997 -1.801 -2.824 1.00 0.00 C ATOM 75 C LEU A 9 8.163 -2.543 -2.180 1.00 0.00 C ATOM 76 O LEU A 9 8.052 -3.707 -1.792 1.00 0.00 O ATOM 77 CB LEU A 9 6.112 -1.181 -1.743 1.00 0.00 C ATOM 78 CG LEU A 9 4.750 -0.662 -2.206 1.00 0.00 C ATOM 79 CD1 LEU A 9 3.904 -0.245 -1.013 1.00 0.00 C ATOM 80 CD2 LEU A 9 4.924 0.502 -3.170 1.00 0.00 C ATOM 0 HA LEU A 9 7.399 -1.007 -3.454 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.949 -1.926 -0.964 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.657 -0.355 -1.285 1.00 0.00 H new ATOM 0 HG LEU A 9 4.234 -1.468 -2.728 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.939 0.122 -1.362 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.751 -1.103 -0.358 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.415 0.545 -0.463 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.945 0.859 -3.490 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.460 1.310 -2.672 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.492 0.172 -4.040 1.00 0.00 H new ATOM 92 N PRO A 10 9.309 -1.856 -2.060 1.00 0.00 N ATOM 93 CA PRO A 10 10.517 -2.431 -1.461 1.00 0.00 C ATOM 94 C PRO A 10 10.373 -2.641 0.043 1.00 0.00 C ATOM 95 O PRO A 10 9.432 -2.161 0.674 1.00 0.00 O ATOM 96 CB PRO A 10 11.591 -1.380 -1.752 1.00 0.00 C ATOM 97 CG PRO A 10 10.841 -0.100 -1.898 1.00 0.00 C ATOM 98 CD PRO A 10 9.513 -0.467 -2.502 1.00 0.00 C ATOM 0 HA PRO A 10 10.744 -3.417 -1.867 1.00 0.00 H new ATOM 0 HB2 PRO A 10 12.318 -1.322 -0.942 1.00 0.00 H new ATOM 0 HB3 PRO A 10 12.144 -1.620 -2.660 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.709 0.388 -0.932 1.00 0.00 H new ATOM 0 HG3 PRO A 10 11.381 0.599 -2.537 1.00 0.00 H new ATOM 0 HD2 PRO A 10 8.716 0.188 -2.149 1.00 0.00 H new ATOM 0 HD3 PRO A 10 9.531 -0.390 -3.589 1.00 0.00 H new ATOM 106 N PRO A 11 11.328 -3.377 0.631 1.00 0.00 N ATOM 107 CA PRO A 11 11.329 -3.669 2.068 1.00 0.00 C ATOM 108 C PRO A 11 11.626 -2.433 2.910 1.00 0.00 C ATOM 109 O PRO A 11 12.762 -1.963 2.961 1.00 0.00 O ATOM 110 CB PRO A 11 12.450 -4.700 2.220 1.00 0.00 C ATOM 111 CG PRO A 11 13.359 -4.444 1.068 1.00 0.00 C ATOM 112 CD PRO A 11 12.479 -3.982 -0.060 1.00 0.00 C ATOM 0 HA PRO A 11 10.357 -4.022 2.413 1.00 0.00 H new ATOM 0 HB2 PRO A 11 12.971 -4.581 3.170 1.00 0.00 H new ATOM 0 HB3 PRO A 11 12.058 -5.717 2.197 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.102 -3.687 1.318 1.00 0.00 H new ATOM 0 HG3 PRO A 11 13.904 -5.347 0.793 1.00 0.00 H new ATOM 0 HD2 PRO A 11 12.989 -3.260 -0.698 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.174 -4.812 -0.698 1.00 0.00 H new ATOM 120 N GLY A 12 10.596 -1.909 3.569 1.00 0.00 N ATOM 121 CA GLY A 12 10.769 -0.732 4.399 1.00 0.00 C ATOM 122 C GLY A 12 9.535 0.150 4.419 1.00 0.00 C ATOM 123 O GLY A 12 9.358 0.959 5.329 1.00 0.00 O ATOM 0 H GLY A 12 9.646 -2.279 3.542 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.008 -1.041 5.417 1.00 0.00 H new ATOM 0 HA3 GLY A 12 11.618 -0.155 4.033 1.00 0.00 H new ATOM 127 N TRP A 13 8.683 -0.007 3.412 1.00 0.00 N ATOM 128 CA TRP A 13 7.461 0.783 3.317 1.00 0.00 C ATOM 129 C TRP A 13 6.408 0.278 4.298 1.00 0.00 C ATOM 130 O TRP A 13 6.509 -0.836 4.811 1.00 0.00 O ATOM 131 CB TRP A 13 6.910 0.739 1.891 1.00 0.00 C ATOM 132 CG TRP A 13 7.717 1.543 0.917 1.00 0.00 C ATOM 133 CD1 TRP A 13 8.661 1.073 0.049 1.00 0.00 C ATOM 134 CD2 TRP A 13 7.651 2.959 0.713 1.00 0.00 C ATOM 135 NE1 TRP A 13 9.186 2.111 -0.681 1.00 0.00 N ATOM 136 CE2 TRP A 13 8.583 3.278 -0.293 1.00 0.00 C ATOM 137 CE3 TRP A 13 6.896 3.987 1.283 1.00 0.00 C ATOM 138 CZ2 TRP A 13 8.777 4.583 -0.740 1.00 0.00 C ATOM 139 CZ3 TRP A 13 7.090 5.281 0.839 1.00 0.00 C ATOM 140 CH2 TRP A 13 8.024 5.570 -0.165 1.00 0.00 C ATOM 0 H TRP A 13 8.816 -0.673 2.651 1.00 0.00 H new ATOM 0 HA TRP A 13 7.704 1.814 3.573 1.00 0.00 H new ATOM 0 HB2 TRP A 13 6.875 -0.297 1.555 1.00 0.00 H new ATOM 0 HB3 TRP A 13 5.884 1.108 1.894 1.00 0.00 H new ATOM 0 HD1 TRP A 13 8.952 0.037 -0.049 1.00 0.00 H new ATOM 0 HE1 TRP A 13 9.908 2.027 -1.396 1.00 0.00 H new ATOM 0 HE3 TRP A 13 6.173 3.774 2.057 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 9.497 4.808 -1.513 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 6.512 6.083 1.273 1.00 0.00 H new ATOM 0 HH2 TRP A 13 8.152 6.592 -0.491 1.00 0.00 H new ATOM 151 N ARG A 14 5.399 1.104 4.552 1.00 0.00 N ATOM 152 CA ARG A 14 4.328 0.741 5.473 1.00 0.00 C ATOM 153 C ARG A 14 3.034 1.467 5.116 1.00 0.00 C ATOM 154 O ARG A 14 3.007 2.694 5.011 1.00 0.00 O ATOM 155 CB ARG A 14 4.730 1.069 6.912 1.00 0.00 C ATOM 156 CG ARG A 14 5.502 -0.046 7.598 1.00 0.00 C ATOM 157 CD ARG A 14 6.089 0.417 8.923 1.00 0.00 C ATOM 158 NE ARG A 14 5.115 0.339 10.008 1.00 0.00 N ATOM 159 CZ ARG A 14 5.421 0.538 11.286 1.00 0.00 C ATOM 160 NH1 ARG A 14 6.667 0.825 11.635 1.00 0.00 N ATOM 161 NH2 ARG A 14 4.480 0.450 12.216 1.00 0.00 N ATOM 0 H ARG A 14 5.300 2.029 4.133 1.00 0.00 H new ATOM 0 HA ARG A 14 4.157 -0.332 5.387 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.337 1.974 6.913 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.832 1.287 7.490 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.841 -0.896 7.769 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.303 -0.391 6.944 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.956 -0.195 9.169 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.441 1.444 8.825 1.00 0.00 H new ATOM 0 HE ARG A 14 4.147 0.120 9.772 1.00 0.00 H new ATOM 0 HH11 ARG A 14 7.393 0.894 10.922 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.900 0.977 12.616 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.520 0.229 11.951 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.716 0.603 13.196 1.00 0.00 H new ATOM 175 N LYS A 15 1.964 0.702 4.929 1.00 0.00 N ATOM 176 CA LYS A 15 0.666 1.271 4.585 1.00 0.00 C ATOM 177 C LYS A 15 -0.116 1.641 5.842 1.00 0.00 C ATOM 178 O LYS A 15 -0.522 0.769 6.610 1.00 0.00 O ATOM 179 CB LYS A 15 -0.140 0.281 3.742 1.00 0.00 C ATOM 180 CG LYS A 15 -1.600 0.667 3.582 1.00 0.00 C ATOM 181 CD LYS A 15 -2.217 0.018 2.355 1.00 0.00 C ATOM 182 CE LYS A 15 -2.352 -1.487 2.529 1.00 0.00 C ATOM 183 NZ LYS A 15 -2.767 -2.157 1.265 1.00 0.00 N ATOM 0 H LYS A 15 1.970 -0.315 5.010 1.00 0.00 H new ATOM 0 HA LYS A 15 0.836 2.178 4.005 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.316 0.201 2.755 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.082 -0.706 4.201 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.156 0.368 4.471 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.684 1.751 3.503 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.199 0.453 2.167 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.601 0.231 1.481 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.401 -1.901 2.864 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.084 -1.698 3.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.848 -3.181 1.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.687 -1.781 0.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.056 -1.977 0.527 1.00 0.00 H new ATOM 197 N ILE A 16 -0.325 2.937 6.042 1.00 0.00 N ATOM 198 CA ILE A 16 -1.061 3.421 7.204 1.00 0.00 C ATOM 199 C ILE A 16 -2.489 3.805 6.829 1.00 0.00 C ATOM 200 O ILE A 16 -2.748 4.263 5.716 1.00 0.00 O ATOM 201 CB ILE A 16 -0.366 4.636 7.846 1.00 0.00 C ATOM 202 CG1 ILE A 16 1.154 4.502 7.730 1.00 0.00 C ATOM 203 CG2 ILE A 16 -0.782 4.777 9.303 1.00 0.00 C ATOM 204 CD1 ILE A 16 1.694 3.224 8.333 1.00 0.00 C ATOM 0 H ILE A 16 0.004 3.671 5.415 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.084 2.604 7.925 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.674 5.535 7.313 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.436 4.545 6.678 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.625 5.354 8.221 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.282 5.640 9.742 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.862 4.914 9.361 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.501 3.877 9.850 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.777 3.195 8.215 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.443 3.188 9.393 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.251 2.367 7.826 1.00 0.00 H new ATOM 216 N HIS A 17 -3.412 3.618 7.767 1.00 0.00 N ATOM 217 CA HIS A 17 -4.814 3.947 7.536 1.00 0.00 C ATOM 218 C HIS A 17 -5.325 4.920 8.594 1.00 0.00 C ATOM 219 O HIS A 17 -5.519 4.547 9.752 1.00 0.00 O ATOM 220 CB HIS A 17 -5.666 2.677 7.540 1.00 0.00 C ATOM 221 CG HIS A 17 -5.277 1.693 6.480 1.00 0.00 C ATOM 222 ND1 HIS A 17 -5.483 0.335 6.604 1.00 0.00 N ATOM 223 CD2 HIS A 17 -4.696 1.876 5.272 1.00 0.00 C ATOM 224 CE1 HIS A 17 -5.042 -0.275 5.517 1.00 0.00 C ATOM 225 NE2 HIS A 17 -4.561 0.638 4.694 1.00 0.00 N ATOM 0 H HIS A 17 -3.214 3.241 8.694 1.00 0.00 H new ATOM 0 HA HIS A 17 -4.893 4.425 6.560 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -5.586 2.198 8.516 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.712 2.951 7.404 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -5.909 -0.126 7.408 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -4.395 2.820 4.842 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -5.070 -1.339 5.334 1.00 0.00 H new ATOM 233 N ASP A 18 -5.540 6.167 8.191 1.00 0.00 N ATOM 234 CA ASP A 18 -6.028 7.193 9.103 1.00 0.00 C ATOM 235 C ASP A 18 -7.375 7.738 8.640 1.00 0.00 C ATOM 236 O ASP A 18 -7.868 7.374 7.572 1.00 0.00 O ATOM 237 CB ASP A 18 -5.014 8.333 9.214 1.00 0.00 C ATOM 238 CG ASP A 18 -5.228 9.181 10.452 1.00 0.00 C ATOM 239 OD1 ASP A 18 -5.265 8.610 11.563 1.00 0.00 O ATOM 240 OD2 ASP A 18 -5.359 10.415 10.312 1.00 0.00 O ATOM 0 H ASP A 18 -5.384 6.492 7.237 1.00 0.00 H new ATOM 0 HA ASP A 18 -6.159 6.737 10.084 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.006 7.918 9.231 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.084 8.965 8.328 1.00 0.00 H new ATOM 245 N ALA A 19 -7.967 8.609 9.450 1.00 0.00 N ATOM 246 CA ALA A 19 -9.256 9.204 9.122 1.00 0.00 C ATOM 247 C ALA A 19 -9.174 10.021 7.837 1.00 0.00 C ATOM 248 O ALA A 19 -10.169 10.191 7.133 1.00 0.00 O ATOM 249 CB ALA A 19 -9.745 10.073 10.271 1.00 0.00 C ATOM 0 H ALA A 19 -7.574 8.918 10.339 1.00 0.00 H new ATOM 0 HA ALA A 19 -9.970 8.396 8.963 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.709 10.511 10.011 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.853 9.463 11.168 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.024 10.869 10.458 1.00 0.00 H new ATOM 255 N ALA A 20 -7.981 10.524 7.537 1.00 0.00 N ATOM 256 CA ALA A 20 -7.768 11.322 6.336 1.00 0.00 C ATOM 257 C ALA A 20 -7.753 10.445 5.090 1.00 0.00 C ATOM 258 O ALA A 20 -8.343 10.791 4.067 1.00 0.00 O ATOM 259 CB ALA A 20 -6.469 12.107 6.447 1.00 0.00 C ATOM 0 H ALA A 20 -7.147 10.393 8.109 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.597 12.024 6.244 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.323 12.698 5.543 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.517 12.770 7.311 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.635 11.415 6.567 1.00 0.00 H new ATOM 265 N GLY A 21 -7.075 9.305 5.181 1.00 0.00 N ATOM 266 CA GLY A 21 -6.995 8.396 4.053 1.00 0.00 C ATOM 267 C GLY A 21 -5.921 7.340 4.233 1.00 0.00 C ATOM 268 O GLY A 21 -5.716 6.835 5.337 1.00 0.00 O ATOM 0 H GLY A 21 -6.579 8.995 6.017 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.960 7.908 3.914 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.792 8.965 3.146 1.00 0.00 H new ATOM 272 N THR A 22 -5.236 7.003 3.145 1.00 0.00 N ATOM 273 CA THR A 22 -4.181 5.998 3.187 1.00 0.00 C ATOM 274 C THR A 22 -2.949 6.463 2.420 1.00 0.00 C ATOM 275 O THR A 22 -3.035 6.814 1.243 1.00 0.00 O ATOM 276 CB THR A 22 -4.660 4.656 2.603 1.00 0.00 C ATOM 277 OG1 THR A 22 -5.758 4.150 3.370 1.00 0.00 O ATOM 278 CG2 THR A 22 -3.530 3.637 2.591 1.00 0.00 C ATOM 0 H THR A 22 -5.393 7.411 2.224 1.00 0.00 H new ATOM 0 HA THR A 22 -3.920 5.856 4.236 1.00 0.00 H new ATOM 0 HB THR A 22 -4.984 4.828 1.577 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.057 3.297 2.990 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.892 2.697 2.174 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.708 4.012 1.981 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.179 3.471 3.609 1.00 0.00 H new ATOM 286 N TYR A 23 -1.804 6.463 3.092 1.00 0.00 N ATOM 287 CA TYR A 23 -0.554 6.886 2.474 1.00 0.00 C ATOM 288 C TYR A 23 0.529 5.827 2.652 1.00 0.00 C ATOM 289 O TYR A 23 0.327 4.827 3.341 1.00 0.00 O ATOM 290 CB TYR A 23 -0.087 8.214 3.074 1.00 0.00 C ATOM 291 CG TYR A 23 0.128 8.160 4.569 1.00 0.00 C ATOM 292 CD1 TYR A 23 1.340 7.734 5.101 1.00 0.00 C ATOM 293 CD2 TYR A 23 -0.878 8.533 5.450 1.00 0.00 C ATOM 294 CE1 TYR A 23 1.542 7.682 6.467 1.00 0.00 C ATOM 295 CE2 TYR A 23 -0.686 8.486 6.818 1.00 0.00 C ATOM 296 CZ TYR A 23 0.527 8.060 7.321 1.00 0.00 C ATOM 297 OH TYR A 23 0.722 8.011 8.682 1.00 0.00 O ATOM 0 H TYR A 23 -1.716 6.174 4.066 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.734 7.020 1.407 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.844 8.514 2.592 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.825 8.984 2.849 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.137 7.439 4.435 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.828 8.866 5.059 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.489 7.347 6.864 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.480 8.781 7.489 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.091 8.311 9.140 1.00 0.00 H new ATOM 307 N TYR A 24 1.679 6.054 2.028 1.00 0.00 N ATOM 308 CA TYR A 24 2.795 5.119 2.115 1.00 0.00 C ATOM 309 C TYR A 24 4.012 5.781 2.755 1.00 0.00 C ATOM 310 O TYR A 24 4.475 6.826 2.297 1.00 0.00 O ATOM 311 CB TYR A 24 3.158 4.593 0.726 1.00 0.00 C ATOM 312 CG TYR A 24 2.108 3.683 0.129 1.00 0.00 C ATOM 313 CD1 TYR A 24 1.034 4.203 -0.584 1.00 0.00 C ATOM 314 CD2 TYR A 24 2.190 2.304 0.278 1.00 0.00 C ATOM 315 CE1 TYR A 24 0.072 3.375 -1.129 1.00 0.00 C ATOM 316 CE2 TYR A 24 1.233 1.469 -0.265 1.00 0.00 C ATOM 317 CZ TYR A 24 0.177 2.008 -0.968 1.00 0.00 C ATOM 318 OH TYR A 24 -0.779 1.181 -1.511 1.00 0.00 O ATOM 0 H TYR A 24 1.863 6.878 1.456 1.00 0.00 H new ATOM 0 HA TYR A 24 2.486 4.283 2.743 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.317 5.439 0.057 1.00 0.00 H new ATOM 0 HB3 TYR A 24 4.103 4.053 0.787 1.00 0.00 H new ATOM 0 HD1 TYR A 24 0.950 5.272 -0.714 1.00 0.00 H new ATOM 0 HD2 TYR A 24 3.016 1.878 0.828 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.758 3.795 -1.678 1.00 0.00 H new ATOM 0 HE2 TYR A 24 1.312 0.399 -0.139 1.00 0.00 H new ATOM 0 HH TYR A 24 -0.558 0.248 -1.308 1.00 0.00 H new ATOM 328 N TRP A 25 4.524 5.165 3.813 1.00 0.00 N ATOM 329 CA TRP A 25 5.688 5.693 4.517 1.00 0.00 C ATOM 330 C TRP A 25 6.868 4.734 4.413 1.00 0.00 C ATOM 331 O TRP A 25 6.754 3.555 4.749 1.00 0.00 O ATOM 332 CB TRP A 25 5.349 5.948 5.986 1.00 0.00 C ATOM 333 CG TRP A 25 6.531 5.817 6.899 1.00 0.00 C ATOM 334 CD1 TRP A 25 7.738 6.442 6.770 1.00 0.00 C ATOM 335 CD2 TRP A 25 6.617 5.011 8.079 1.00 0.00 C ATOM 336 NE1 TRP A 25 8.570 6.073 7.799 1.00 0.00 N ATOM 337 CE2 TRP A 25 7.906 5.196 8.616 1.00 0.00 C ATOM 338 CE3 TRP A 25 5.731 4.153 8.735 1.00 0.00 C ATOM 339 CZ2 TRP A 25 8.328 4.553 9.777 1.00 0.00 C ATOM 340 CZ3 TRP A 25 6.151 3.514 9.887 1.00 0.00 C ATOM 341 CH2 TRP A 25 7.440 3.718 10.398 1.00 0.00 C ATOM 0 H TRP A 25 4.152 4.299 4.203 1.00 0.00 H new ATOM 0 HA TRP A 25 5.969 6.636 4.048 1.00 0.00 H new ATOM 0 HB2 TRP A 25 4.930 6.949 6.086 1.00 0.00 H new ATOM 0 HB3 TRP A 25 4.576 5.246 6.300 1.00 0.00 H new ATOM 0 HD1 TRP A 25 8.000 7.126 5.976 1.00 0.00 H new ATOM 0 HE1 TRP A 25 9.527 6.399 7.933 1.00 0.00 H new ATOM 0 HE3 TRP A 25 4.735 3.992 8.349 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 9.321 4.708 10.173 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 5.475 2.847 10.401 1.00 0.00 H new ATOM 0 HH2 TRP A 25 7.738 3.205 11.301 1.00 0.00 H new ATOM 352 N HIS A 26 8.002 5.246 3.945 1.00 0.00 N ATOM 353 CA HIS A 26 9.205 4.433 3.798 1.00 0.00 C ATOM 354 C HIS A 26 10.108 4.576 5.019 1.00 0.00 C ATOM 355 O HIS A 26 10.473 5.685 5.409 1.00 0.00 O ATOM 356 CB HIS A 26 9.966 4.837 2.535 1.00 0.00 C ATOM 357 CG HIS A 26 10.731 3.709 1.912 1.00 0.00 C ATOM 358 ND1 HIS A 26 11.592 3.882 0.850 1.00 0.00 N ATOM 359 CD2 HIS A 26 10.762 2.390 2.210 1.00 0.00 C ATOM 360 CE1 HIS A 26 12.118 2.716 0.519 1.00 0.00 C ATOM 361 NE2 HIS A 26 11.632 1.794 1.330 1.00 0.00 N ATOM 0 H HIS A 26 8.113 6.219 3.661 1.00 0.00 H new ATOM 0 HA HIS A 26 8.902 3.389 3.712 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.259 5.233 1.806 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.657 5.643 2.779 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.206 1.897 2.994 1.00 0.00 H new ATOM 0 HE1 HIS A 26 12.825 2.546 -0.279 1.00 0.00 H new ATOM 0 HE2 HIS A 26 11.865 0.801 1.307 1.00 0.00 H new ATOM 369 N VAL A 27 10.466 3.445 5.620 1.00 0.00 N ATOM 370 CA VAL A 27 11.328 3.443 6.796 1.00 0.00 C ATOM 371 C VAL A 27 12.733 3.922 6.449 1.00 0.00 C ATOM 372 O VAL A 27 13.265 4.855 7.052 1.00 0.00 O ATOM 373 CB VAL A 27 11.416 2.040 7.424 1.00 0.00 C ATOM 374 CG1 VAL A 27 12.755 1.851 8.122 1.00 0.00 C ATOM 375 CG2 VAL A 27 10.265 1.817 8.393 1.00 0.00 C ATOM 0 H VAL A 27 10.172 2.518 5.311 1.00 0.00 H new ATOM 0 HA VAL A 27 10.882 4.128 7.517 1.00 0.00 H new ATOM 0 HB VAL A 27 11.340 1.299 6.628 1.00 0.00 H new ATOM 0 HG11 VAL A 27 12.799 0.854 8.560 1.00 0.00 H new ATOM 0 HG12 VAL A 27 13.562 1.966 7.398 1.00 0.00 H new ATOM 0 HG13 VAL A 27 12.864 2.598 8.908 1.00 0.00 H new ATOM 0 HG21 VAL A 27 10.343 0.820 8.827 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.308 2.563 9.186 1.00 0.00 H new ATOM 0 HG23 VAL A 27 9.318 1.907 7.860 1.00 0.00 H new ATOM 385 N PRO A 28 13.351 3.272 5.451 1.00 0.00 N ATOM 386 CA PRO A 28 14.702 3.615 5.000 1.00 0.00 C ATOM 387 C PRO A 28 14.750 4.959 4.283 1.00 0.00 C ATOM 388 O PRO A 28 15.570 5.818 4.608 1.00 0.00 O ATOM 389 CB PRO A 28 15.052 2.480 4.034 1.00 0.00 C ATOM 390 CG PRO A 28 13.737 1.982 3.543 1.00 0.00 C ATOM 391 CD PRO A 28 12.777 2.151 4.688 1.00 0.00 C ATOM 0 HA PRO A 28 15.397 3.713 5.834 1.00 0.00 H new ATOM 0 HB2 PRO A 28 15.672 2.837 3.212 1.00 0.00 H new ATOM 0 HB3 PRO A 28 15.612 1.691 4.536 1.00 0.00 H new ATOM 0 HG2 PRO A 28 13.407 2.546 2.671 1.00 0.00 H new ATOM 0 HG3 PRO A 28 13.804 0.937 3.240 1.00 0.00 H new ATOM 0 HD2 PRO A 28 11.770 2.377 4.338 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.709 1.246 5.292 1.00 0.00 H new ATOM 399 N SER A 29 13.867 5.136 3.305 1.00 0.00 N ATOM 400 CA SER A 29 13.811 6.375 2.539 1.00 0.00 C ATOM 401 C SER A 29 13.108 7.473 3.333 1.00 0.00 C ATOM 402 O SER A 29 12.955 8.597 2.858 1.00 0.00 O ATOM 403 CB SER A 29 13.086 6.147 1.212 1.00 0.00 C ATOM 404 OG SER A 29 13.319 7.217 0.314 1.00 0.00 O ATOM 0 H SER A 29 13.180 4.436 3.025 1.00 0.00 H new ATOM 0 HA SER A 29 14.833 6.694 2.336 1.00 0.00 H new ATOM 0 HB2 SER A 29 13.425 5.212 0.765 1.00 0.00 H new ATOM 0 HB3 SER A 29 12.016 6.045 1.391 1.00 0.00 H new ATOM 0 HG SER A 29 13.398 8.055 0.817 1.00 0.00 H new ATOM 410 N GLY A 30 12.683 7.136 4.547 1.00 0.00 N ATOM 411 CA GLY A 30 12.001 8.103 5.388 1.00 0.00 C ATOM 412 C GLY A 30 11.157 9.074 4.588 1.00 0.00 C ATOM 413 O GLY A 30 11.050 10.249 4.939 1.00 0.00 O ATOM 0 H GLY A 30 12.799 6.212 4.963 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.366 7.576 6.101 1.00 0.00 H new ATOM 0 HA3 GLY A 30 12.738 8.659 5.968 1.00 0.00 H new ATOM 417 N SER A 31 10.557 8.583 3.508 1.00 0.00 N ATOM 418 CA SER A 31 9.723 9.418 2.652 1.00 0.00 C ATOM 419 C SER A 31 8.254 9.024 2.773 1.00 0.00 C ATOM 420 O SER A 31 7.930 7.870 3.056 1.00 0.00 O ATOM 421 CB SER A 31 10.174 9.304 1.194 1.00 0.00 C ATOM 422 OG SER A 31 9.341 10.069 0.340 1.00 0.00 O ATOM 0 H SER A 31 10.633 7.612 3.205 1.00 0.00 H new ATOM 0 HA SER A 31 9.833 10.452 2.979 1.00 0.00 H new ATOM 0 HB2 SER A 31 11.205 9.645 1.102 1.00 0.00 H new ATOM 0 HB3 SER A 31 10.155 8.259 0.885 1.00 0.00 H new ATOM 0 HG SER A 31 9.652 9.980 -0.585 1.00 0.00 H new ATOM 428 N THR A 32 7.368 9.991 2.558 1.00 0.00 N ATOM 429 CA THR A 32 5.933 9.747 2.644 1.00 0.00 C ATOM 430 C THR A 32 5.196 10.379 1.469 1.00 0.00 C ATOM 431 O THR A 32 5.095 11.601 1.373 1.00 0.00 O ATOM 432 CB THR A 32 5.347 10.298 3.958 1.00 0.00 C ATOM 433 OG1 THR A 32 5.466 11.724 3.987 1.00 0.00 O ATOM 434 CG2 THR A 32 6.062 9.700 5.162 1.00 0.00 C ATOM 0 H THR A 32 7.619 10.951 2.323 1.00 0.00 H new ATOM 0 HA THR A 32 5.795 8.666 2.618 1.00 0.00 H new ATOM 0 HB THR A 32 4.294 10.020 4.005 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.355 12.080 3.081 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.631 10.104 6.078 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.946 8.616 5.153 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.122 9.951 5.118 1.00 0.00 H new ATOM 442 N GLN A 33 4.683 9.537 0.577 1.00 0.00 N ATOM 443 CA GLN A 33 3.955 10.015 -0.592 1.00 0.00 C ATOM 444 C GLN A 33 2.495 9.574 -0.542 1.00 0.00 C ATOM 445 O GLN A 33 2.150 8.616 0.149 1.00 0.00 O ATOM 446 CB GLN A 33 4.611 9.500 -1.873 1.00 0.00 C ATOM 447 CG GLN A 33 6.074 9.892 -2.008 1.00 0.00 C ATOM 448 CD GLN A 33 6.642 9.567 -3.375 1.00 0.00 C ATOM 449 OE1 GLN A 33 6.171 8.476 -3.969 1.00 0.00 O flip ATOM 450 NE2 GLN A 33 7.495 10.288 -3.894 1.00 0.00 N flip ATOM 0 H GLN A 33 4.758 8.522 0.642 1.00 0.00 H new ATOM 0 HA GLN A 33 3.987 11.105 -0.588 1.00 0.00 H new ATOM 0 HB2 GLN A 33 4.531 8.413 -1.901 1.00 0.00 H new ATOM 0 HB3 GLN A 33 4.060 9.882 -2.732 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.179 10.961 -1.820 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.656 9.376 -1.245 1.00 0.00 H new ATOM 0 HE21 GLN A 33 7.829 11.117 -3.403 1.00 0.00 H new ATOM 0 HE22 GLN A 33 7.867 10.056 -4.815 1.00 0.00 H new ATOM 459 N TRP A 34 1.644 10.281 -1.276 1.00 0.00 N ATOM 460 CA TRP A 34 0.221 9.962 -1.316 1.00 0.00 C ATOM 461 C TRP A 34 -0.037 8.726 -2.170 1.00 0.00 C ATOM 462 O TRP A 34 -0.928 7.930 -1.871 1.00 0.00 O ATOM 463 CB TRP A 34 -0.573 11.149 -1.863 1.00 0.00 C ATOM 464 CG TRP A 34 -0.548 12.346 -0.960 1.00 0.00 C ATOM 465 CD1 TRP A 34 -0.083 13.593 -1.266 1.00 0.00 C ATOM 466 CD2 TRP A 34 -1.008 12.408 0.394 1.00 0.00 C ATOM 467 NE1 TRP A 34 -0.224 14.427 -0.183 1.00 0.00 N ATOM 468 CE2 TRP A 34 -0.791 13.724 0.847 1.00 0.00 C ATOM 469 CE3 TRP A 34 -1.584 11.482 1.267 1.00 0.00 C ATOM 470 CZ2 TRP A 34 -1.128 14.133 2.135 1.00 0.00 C ATOM 471 CZ3 TRP A 34 -1.917 11.888 2.545 1.00 0.00 C ATOM 472 CH2 TRP A 34 -1.690 13.204 2.969 1.00 0.00 C ATOM 0 H TRP A 34 1.914 11.079 -1.852 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.107 9.752 -0.298 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -0.171 11.429 -2.837 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -1.607 10.843 -2.021 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.334 13.881 -2.219 1.00 0.00 H new ATOM 0 HE1 TRP A 34 0.049 15.409 -0.151 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -1.766 10.466 0.948 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -0.952 15.147 2.464 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -2.360 11.179 3.229 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -1.964 13.491 3.973 1.00 0.00 H new ATOM 483 N GLN A 35 0.747 8.570 -3.230 1.00 0.00 N ATOM 484 CA GLN A 35 0.601 7.429 -4.127 1.00 0.00 C ATOM 485 C GLN A 35 1.536 6.294 -3.720 1.00 0.00 C ATOM 486 O GLN A 35 2.261 6.399 -2.731 1.00 0.00 O ATOM 487 CB GLN A 35 0.887 7.849 -5.570 1.00 0.00 C ATOM 488 CG GLN A 35 -0.028 8.952 -6.076 1.00 0.00 C ATOM 489 CD GLN A 35 0.512 10.337 -5.783 1.00 0.00 C ATOM 490 OE1 GLN A 35 -0.060 11.084 -4.987 1.00 0.00 O ATOM 491 NE2 GLN A 35 1.618 10.691 -6.426 1.00 0.00 N ATOM 0 H GLN A 35 1.490 9.219 -3.490 1.00 0.00 H new ATOM 0 HA GLN A 35 -0.426 7.072 -4.057 1.00 0.00 H new ATOM 0 HB2 GLN A 35 1.921 8.184 -5.644 1.00 0.00 H new ATOM 0 HB3 GLN A 35 0.787 6.979 -6.219 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.166 8.840 -7.151 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -1.010 8.844 -5.616 1.00 0.00 H new ATOM 0 HE21 GLN A 35 2.060 10.042 -7.077 1.00 0.00 H new ATOM 0 HE22 GLN A 35 2.026 11.612 -6.269 1.00 0.00 H new ATOM 500 N ARG A 36 1.515 5.211 -4.490 1.00 0.00 N ATOM 501 CA ARG A 36 2.359 4.057 -4.209 1.00 0.00 C ATOM 502 C ARG A 36 3.769 4.269 -4.752 1.00 0.00 C ATOM 503 O ARG A 36 3.974 4.489 -5.946 1.00 0.00 O ATOM 504 CB ARG A 36 1.750 2.793 -4.819 1.00 0.00 C ATOM 505 CG ARG A 36 0.807 2.057 -3.881 1.00 0.00 C ATOM 506 CD ARG A 36 0.118 0.897 -4.582 1.00 0.00 C ATOM 507 NE ARG A 36 -0.662 1.339 -5.735 1.00 0.00 N ATOM 508 CZ ARG A 36 -0.146 1.515 -6.947 1.00 0.00 C ATOM 509 NH1 ARG A 36 1.141 1.286 -7.163 1.00 0.00 N ATOM 510 NH2 ARG A 36 -0.921 1.919 -7.947 1.00 0.00 N ATOM 0 H ARG A 36 0.922 5.109 -5.314 1.00 0.00 H new ATOM 0 HA ARG A 36 2.420 3.937 -3.127 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.209 3.062 -5.726 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.554 2.119 -5.115 1.00 0.00 H new ATOM 0 HG2 ARG A 36 1.364 1.685 -3.021 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.057 2.750 -3.499 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.866 0.174 -4.906 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -0.536 0.384 -3.877 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.657 1.523 -5.603 1.00 0.00 H new ATOM 0 HH11 ARG A 36 1.739 0.974 -6.398 1.00 0.00 H new ATOM 0 HH12 ARG A 36 1.534 1.422 -8.094 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.913 2.094 -7.785 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -0.525 2.054 -8.877 1.00 0.00 H new ATOM 524 N PRO A 37 4.765 4.203 -3.856 1.00 0.00 N ATOM 525 CA PRO A 37 6.172 4.385 -4.222 1.00 0.00 C ATOM 526 C PRO A 37 6.711 3.225 -5.052 1.00 0.00 C ATOM 527 O PRO A 37 5.994 2.262 -5.331 1.00 0.00 O ATOM 528 CB PRO A 37 6.886 4.451 -2.869 1.00 0.00 C ATOM 529 CG PRO A 37 5.998 3.702 -1.937 1.00 0.00 C ATOM 530 CD PRO A 37 4.593 3.945 -2.417 1.00 0.00 C ATOM 0 HA PRO A 37 6.320 5.270 -4.841 1.00 0.00 H new ATOM 0 HB2 PRO A 37 7.877 3.999 -2.921 1.00 0.00 H new ATOM 0 HB3 PRO A 37 7.023 5.482 -2.543 1.00 0.00 H new ATOM 0 HG2 PRO A 37 6.234 2.638 -1.944 1.00 0.00 H new ATOM 0 HG3 PRO A 37 6.126 4.050 -0.912 1.00 0.00 H new ATOM 0 HD2 PRO A 37 3.952 3.082 -2.237 1.00 0.00 H new ATOM 0 HD3 PRO A 37 4.135 4.794 -1.908 1.00 0.00 H new ATOM 538 N THR A 38 7.977 3.320 -5.443 1.00 0.00 N ATOM 539 CA THR A 38 8.612 2.278 -6.242 1.00 0.00 C ATOM 540 C THR A 38 10.062 2.071 -5.823 1.00 0.00 C ATOM 541 O THR A 38 10.607 2.843 -5.034 1.00 0.00 O ATOM 542 CB THR A 38 8.567 2.616 -7.744 1.00 0.00 C ATOM 543 OG1 THR A 38 9.707 2.058 -8.406 1.00 0.00 O ATOM 544 CG2 THR A 38 8.534 4.121 -7.959 1.00 0.00 C ATOM 0 H THR A 38 8.584 4.108 -5.220 1.00 0.00 H new ATOM 0 HA THR A 38 8.051 1.360 -6.067 1.00 0.00 H new ATOM 0 HB THR A 38 7.658 2.186 -8.164 1.00 0.00 H new ATOM 0 HG1 THR A 38 9.670 2.276 -9.361 1.00 0.00 H new ATOM 0 HG21 THR A 38 8.502 4.335 -9.027 1.00 0.00 H new ATOM 0 HG22 THR A 38 7.649 4.538 -7.479 1.00 0.00 H new ATOM 0 HG23 THR A 38 9.427 4.570 -7.525 1.00 0.00 H new ATOM 552 N TRP A 39 10.682 1.023 -6.354 1.00 0.00 N ATOM 553 CA TRP A 39 12.072 0.715 -6.034 1.00 0.00 C ATOM 554 C TRP A 39 13.010 1.766 -6.618 1.00 0.00 C ATOM 555 O TRP A 39 13.111 1.915 -7.836 1.00 0.00 O ATOM 556 CB TRP A 39 12.443 -0.671 -6.566 1.00 0.00 C ATOM 557 CG TRP A 39 11.720 -1.786 -5.873 1.00 0.00 C ATOM 558 CD1 TRP A 39 10.368 -1.950 -5.776 1.00 0.00 C ATOM 559 CD2 TRP A 39 12.311 -2.891 -5.182 1.00 0.00 C ATOM 560 NE1 TRP A 39 10.083 -3.090 -5.064 1.00 0.00 N ATOM 561 CE2 TRP A 39 11.258 -3.686 -4.690 1.00 0.00 C ATOM 562 CE3 TRP A 39 13.628 -3.288 -4.933 1.00 0.00 C ATOM 563 CZ2 TRP A 39 11.483 -4.852 -3.962 1.00 0.00 C ATOM 564 CZ3 TRP A 39 13.849 -4.445 -4.210 1.00 0.00 C ATOM 565 CH2 TRP A 39 12.782 -5.216 -3.733 1.00 0.00 C ATOM 0 H TRP A 39 10.245 0.373 -7.007 1.00 0.00 H new ATOM 0 HA TRP A 39 12.180 0.721 -4.949 1.00 0.00 H new ATOM 0 HB2 TRP A 39 12.224 -0.713 -7.633 1.00 0.00 H new ATOM 0 HB3 TRP A 39 13.517 -0.820 -6.455 1.00 0.00 H new ATOM 0 HD1 TRP A 39 9.631 -1.282 -6.197 1.00 0.00 H new ATOM 0 HE1 TRP A 39 9.148 -3.436 -4.849 1.00 0.00 H new ATOM 0 HE3 TRP A 39 14.458 -2.701 -5.299 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 10.662 -5.447 -3.592 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 14.862 -4.760 -4.009 1.00 0.00 H new ATOM 0 HH2 TRP A 39 12.988 -6.116 -3.173 1.00 0.00 H new