USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=7 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 Single : A 7 TYR OH : rot -48:sc= 0.0591 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 112:sc= 0.123 USER MOD Single : A 20 TYR OH : rot 15:sc= 1.31 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= -0.0599 K(o=-0.06,f=-0.58) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0.721 K(o=0.72,f=0) USER MOD ----------------------------------------------------------------- ATOM 70 N PRO A 5 4.068 0.526 -3.741 1.00 0.00 N ATOM 71 CA PRO A 5 4.474 1.628 -4.603 1.00 0.00 C ATOM 72 C PRO A 5 5.176 2.720 -3.783 1.00 0.00 C ATOM 73 O PRO A 5 4.992 2.813 -2.566 1.00 0.00 O ATOM 74 CB PRO A 5 3.192 2.116 -5.284 1.00 0.00 C ATOM 75 CG PRO A 5 2.040 1.636 -4.397 1.00 0.00 C ATOM 76 CD PRO A 5 2.626 0.527 -3.523 1.00 0.00 C ATOM 0 HA PRO A 5 5.202 1.326 -5.356 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.188 3.202 -5.377 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.105 1.709 -6.292 1.00 0.00 H new ATOM 0 HG2 PRO A 5 1.650 2.451 -3.787 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.211 1.264 -4.999 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.395 0.702 -2.472 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.196 -0.439 -3.787 1.00 0.00 H new ATOM 84 N GLU A 6 5.981 3.554 -4.451 1.00 0.00 N ATOM 85 CA GLU A 6 6.630 4.692 -3.792 1.00 0.00 C ATOM 86 C GLU A 6 5.576 5.716 -3.311 1.00 0.00 C ATOM 87 O GLU A 6 4.403 5.682 -3.706 1.00 0.00 O ATOM 88 CB GLU A 6 7.699 5.322 -4.717 1.00 0.00 C ATOM 89 CG GLU A 6 8.897 5.893 -3.931 1.00 0.00 C ATOM 90 CD GLU A 6 9.756 6.875 -4.753 1.00 0.00 C ATOM 91 OE1 GLU A 6 10.658 6.400 -5.498 1.00 0.00 O ATOM 92 OE2 GLU A 6 9.517 8.096 -4.602 1.00 0.00 O ATOM 0 H GLU A 6 6.198 3.463 -5.444 1.00 0.00 H new ATOM 0 HA GLU A 6 7.153 4.338 -2.904 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.055 4.569 -5.420 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.242 6.118 -5.306 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.528 6.402 -3.040 1.00 0.00 H new ATOM 0 HG3 GLU A 6 9.525 5.069 -3.591 1.00 0.00 H new ATOM 99 N TYR A 7 5.989 6.625 -2.426 1.00 0.00 N ATOM 100 CA TYR A 7 5.143 7.681 -1.877 1.00 0.00 C ATOM 101 C TYR A 7 5.335 8.990 -2.670 1.00 0.00 C ATOM 102 O TYR A 7 6.456 9.272 -3.088 1.00 0.00 O ATOM 103 CB TYR A 7 5.498 7.865 -0.393 1.00 0.00 C ATOM 104 CG TYR A 7 4.315 8.224 0.482 1.00 0.00 C ATOM 105 CD1 TYR A 7 3.312 7.264 0.723 1.00 0.00 C ATOM 106 CD2 TYR A 7 4.213 9.509 1.048 1.00 0.00 C ATOM 107 CE1 TYR A 7 2.200 7.590 1.523 1.00 0.00 C ATOM 108 CE2 TYR A 7 3.101 9.839 1.843 1.00 0.00 C ATOM 109 CZ TYR A 7 2.092 8.884 2.076 1.00 0.00 C ATOM 110 OH TYR A 7 1.015 9.233 2.825 1.00 0.00 O ATOM 0 H TYR A 7 6.942 6.646 -2.064 1.00 0.00 H new ATOM 0 HA TYR A 7 4.092 7.405 -1.962 1.00 0.00 H new ATOM 0 HB2 TYR A 7 5.947 6.944 -0.020 1.00 0.00 H new ATOM 0 HB3 TYR A 7 6.253 8.646 -0.304 1.00 0.00 H new ATOM 0 HD1 TYR A 7 3.396 6.277 0.293 1.00 0.00 H new ATOM 0 HD2 TYR A 7 4.988 10.240 0.872 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.433 6.853 1.713 1.00 0.00 H new ATOM 0 HE2 TYR A 7 3.020 10.825 2.275 1.00 0.00 H new ATOM 0 HH TYR A 7 0.194 8.973 2.358 1.00 0.00 H new ATOM 120 N PRO A 8 4.292 9.823 -2.850 1.00 0.00 N ATOM 121 CA PRO A 8 4.417 11.085 -3.582 1.00 0.00 C ATOM 122 C PRO A 8 5.227 12.135 -2.806 1.00 0.00 C ATOM 123 O PRO A 8 6.098 12.793 -3.373 1.00 0.00 O ATOM 124 CB PRO A 8 2.982 11.550 -3.853 1.00 0.00 C ATOM 125 CG PRO A 8 2.130 10.824 -2.812 1.00 0.00 C ATOM 126 CD PRO A 8 2.928 9.596 -2.400 1.00 0.00 C ATOM 0 HA PRO A 8 4.971 10.945 -4.510 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.892 12.632 -3.753 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.669 11.297 -4.866 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.931 11.466 -1.954 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.164 10.540 -3.228 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.894 9.455 -1.320 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.515 8.694 -2.852 1.00 0.00 H new ATOM 134 N GLY A 9 4.939 12.287 -1.507 1.00 0.00 N ATOM 135 CA GLY A 9 5.588 13.242 -0.609 1.00 0.00 C ATOM 136 C GLY A 9 4.608 14.237 0.013 1.00 0.00 C ATOM 137 O GLY A 9 3.396 14.153 -0.173 1.00 0.00 O ATOM 0 H GLY A 9 4.224 11.729 -1.040 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.097 12.697 0.186 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.352 13.790 -1.161 1.00 0.00 H new ATOM 141 N GLU A 10 5.156 15.204 0.754 1.00 0.00 N ATOM 142 CA GLU A 10 4.430 16.294 1.423 1.00 0.00 C ATOM 143 C GLU A 10 4.068 17.469 0.478 1.00 0.00 C ATOM 144 O GLU A 10 3.830 18.579 0.944 1.00 0.00 O ATOM 145 CB GLU A 10 5.220 16.698 2.699 1.00 0.00 C ATOM 146 CG GLU A 10 6.565 17.441 2.462 1.00 0.00 C ATOM 147 CD GLU A 10 7.700 17.207 3.504 1.00 0.00 C ATOM 148 OE1 GLU A 10 7.458 16.540 4.537 1.00 0.00 O ATOM 149 OE2 GLU A 10 8.852 17.674 3.258 1.00 0.00 O ATOM 0 H GLU A 10 6.162 15.253 0.913 1.00 0.00 H new ATOM 0 HA GLU A 10 3.447 15.940 1.734 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.580 17.333 3.312 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.423 15.797 3.277 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.942 17.153 1.481 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.358 18.510 2.422 1.00 0.00 H new ATOM 156 N ASP A 11 4.011 17.227 -0.843 1.00 0.00 N ATOM 157 CA ASP A 11 3.813 18.231 -1.902 1.00 0.00 C ATOM 158 C ASP A 11 2.795 17.726 -2.946 1.00 0.00 C ATOM 159 O ASP A 11 3.132 17.420 -4.090 1.00 0.00 O ATOM 160 CB ASP A 11 5.177 18.601 -2.525 1.00 0.00 C ATOM 161 CG ASP A 11 5.159 19.965 -3.233 1.00 0.00 C ATOM 162 OD1 ASP A 11 5.293 20.975 -2.506 1.00 0.00 O ATOM 163 OD2 ASP A 11 5.060 19.991 -4.482 1.00 0.00 O ATOM 0 H ASP A 11 4.106 16.283 -1.218 1.00 0.00 H new ATOM 0 HA ASP A 11 3.390 19.141 -1.476 1.00 0.00 H new ATOM 0 HB2 ASP A 11 5.937 18.613 -1.744 1.00 0.00 H new ATOM 0 HB3 ASP A 11 5.466 17.830 -3.239 1.00 0.00 H new ATOM 168 N ALA A 12 1.533 17.582 -2.530 1.00 0.00 N ATOM 169 CA ALA A 12 0.440 17.128 -3.387 1.00 0.00 C ATOM 170 C ALA A 12 -0.917 17.647 -2.887 1.00 0.00 C ATOM 171 O ALA A 12 -1.027 18.179 -1.780 1.00 0.00 O ATOM 172 CB ALA A 12 0.459 15.598 -3.417 1.00 0.00 C ATOM 0 H ALA A 12 1.240 17.781 -1.573 1.00 0.00 H new ATOM 0 HA ALA A 12 0.578 17.524 -4.393 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.350 15.236 -4.052 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.414 15.254 -3.814 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.327 15.213 -2.406 1.00 0.00 H new ATOM 178 N SER A 13 -1.956 17.473 -3.709 1.00 0.00 N ATOM 179 CA SER A 13 -3.320 17.884 -3.376 1.00 0.00 C ATOM 180 C SER A 13 -3.974 16.962 -2.332 1.00 0.00 C ATOM 181 O SER A 13 -3.642 15.776 -2.268 1.00 0.00 O ATOM 182 CB SER A 13 -4.175 17.923 -4.652 1.00 0.00 C ATOM 183 OG SER A 13 -4.401 19.266 -5.032 1.00 0.00 O ATOM 0 H SER A 13 -1.872 17.040 -4.629 1.00 0.00 H new ATOM 0 HA SER A 13 -3.263 18.879 -2.934 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.671 17.387 -5.456 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.126 17.418 -4.480 1.00 0.00 H new ATOM 0 HG SER A 13 -4.945 19.288 -5.847 1.00 0.00 H new ATOM 189 N PRO A 14 -4.985 17.455 -1.585 1.00 0.00 N ATOM 190 CA PRO A 14 -5.708 16.661 -0.588 1.00 0.00 C ATOM 191 C PRO A 14 -6.592 15.565 -1.214 1.00 0.00 C ATOM 192 O PRO A 14 -7.109 14.714 -0.491 1.00 0.00 O ATOM 193 CB PRO A 14 -6.524 17.671 0.228 1.00 0.00 C ATOM 194 CG PRO A 14 -6.715 18.873 -0.696 1.00 0.00 C ATOM 195 CD PRO A 14 -5.586 18.778 -1.722 1.00 0.00 C ATOM 0 HA PRO A 14 -5.013 16.106 0.042 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -7.483 17.250 0.530 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.000 17.955 1.140 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.691 18.845 -1.181 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.663 19.809 -0.140 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.971 18.922 -2.731 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.843 19.557 -1.550 1.00 0.00 H new ATOM 203 N GLU A 15 -6.734 15.563 -2.549 1.00 0.00 N ATOM 204 CA GLU A 15 -7.451 14.545 -3.314 1.00 0.00 C ATOM 205 C GLU A 15 -6.510 13.457 -3.843 1.00 0.00 C ATOM 206 O GLU A 15 -6.791 12.286 -3.617 1.00 0.00 O ATOM 207 CB GLU A 15 -8.257 15.164 -4.475 1.00 0.00 C ATOM 208 CG GLU A 15 -9.570 14.381 -4.655 1.00 0.00 C ATOM 209 CD GLU A 15 -10.229 14.546 -6.038 1.00 0.00 C ATOM 210 OE1 GLU A 15 -10.829 15.621 -6.297 1.00 0.00 O ATOM 211 OE2 GLU A 15 -10.189 13.548 -6.797 1.00 0.00 O ATOM 0 H GLU A 15 -6.339 16.295 -3.139 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.152 14.078 -2.623 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -8.471 16.212 -4.267 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.673 15.134 -5.395 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.373 13.323 -4.485 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -10.277 14.701 -3.889 1.00 0.00 H new ATOM 218 N GLU A 16 -5.397 13.818 -4.506 1.00 0.00 N ATOM 219 CA GLU A 16 -4.430 12.862 -5.069 1.00 0.00 C ATOM 220 C GLU A 16 -4.029 11.836 -4.009 1.00 0.00 C ATOM 221 O GLU A 16 -4.173 10.637 -4.223 1.00 0.00 O ATOM 222 CB GLU A 16 -3.191 13.593 -5.634 1.00 0.00 C ATOM 223 CG GLU A 16 -2.615 12.944 -6.904 1.00 0.00 C ATOM 224 CD GLU A 16 -2.247 11.464 -6.731 1.00 0.00 C ATOM 225 OE1 GLU A 16 -1.155 11.202 -6.179 1.00 0.00 O ATOM 226 OE2 GLU A 16 -3.069 10.619 -7.154 1.00 0.00 O ATOM 0 H GLU A 16 -5.142 14.792 -4.667 1.00 0.00 H new ATOM 0 HA GLU A 16 -4.904 12.336 -5.897 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.459 14.626 -5.854 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.416 13.621 -4.868 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.343 13.036 -7.710 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -1.727 13.496 -7.212 1.00 0.00 H new ATOM 233 N LEU A 17 -3.627 12.304 -2.820 1.00 0.00 N ATOM 234 CA LEU A 17 -3.266 11.409 -1.726 1.00 0.00 C ATOM 235 C LEU A 17 -4.485 10.625 -1.237 1.00 0.00 C ATOM 236 O LEU A 17 -4.399 9.407 -1.178 1.00 0.00 O ATOM 237 CB LEU A 17 -2.540 12.139 -0.585 1.00 0.00 C ATOM 238 CG LEU A 17 -1.511 13.191 -1.041 1.00 0.00 C ATOM 239 CD1 LEU A 17 -0.694 13.697 0.151 1.00 0.00 C ATOM 240 CD2 LEU A 17 -0.583 12.677 -2.150 1.00 0.00 C ATOM 0 H LEU A 17 -3.545 13.296 -2.597 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.549 10.687 -2.117 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.283 12.628 0.045 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.032 11.400 0.035 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.078 14.020 -1.465 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.027 14.439 -0.191 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.362 14.151 0.883 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.165 12.862 0.610 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.120 13.462 -2.429 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.032 11.808 -1.790 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.177 12.395 -3.020 1.00 0.00 H new ATOM 252 N SER A 18 -5.624 11.278 -0.970 1.00 0.00 N ATOM 253 CA SER A 18 -6.893 10.614 -0.612 1.00 0.00 C ATOM 254 C SER A 18 -7.291 9.493 -1.590 1.00 0.00 C ATOM 255 O SER A 18 -7.883 8.496 -1.175 1.00 0.00 O ATOM 256 CB SER A 18 -8.026 11.651 -0.547 1.00 0.00 C ATOM 257 OG SER A 18 -8.200 12.163 0.759 1.00 0.00 O ATOM 0 H SER A 18 -5.695 12.295 -0.996 1.00 0.00 H new ATOM 0 HA SER A 18 -6.735 10.152 0.362 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.807 12.470 -1.232 1.00 0.00 H new ATOM 0 HB3 SER A 18 -8.956 11.194 -0.884 1.00 0.00 H new ATOM 0 HG SER A 18 -7.934 13.106 0.779 1.00 0.00 H new ATOM 263 N ARG A 19 -6.953 9.630 -2.880 1.00 0.00 N ATOM 264 CA ARG A 19 -7.142 8.611 -3.916 1.00 0.00 C ATOM 265 C ARG A 19 -6.040 7.549 -3.897 1.00 0.00 C ATOM 266 O ARG A 19 -6.353 6.366 -3.788 1.00 0.00 O ATOM 267 CB ARG A 19 -7.246 9.280 -5.293 1.00 0.00 C ATOM 268 CG ARG A 19 -8.563 10.065 -5.447 1.00 0.00 C ATOM 269 CD ARG A 19 -9.145 9.961 -6.865 1.00 0.00 C ATOM 270 NE ARG A 19 -10.424 9.223 -6.867 1.00 0.00 N ATOM 271 CZ ARG A 19 -10.606 7.907 -6.798 1.00 0.00 C ATOM 272 NH1 ARG A 19 -9.608 7.055 -6.747 1.00 0.00 N ATOM 273 NH2 ARG A 19 -11.823 7.418 -6.776 1.00 0.00 N ATOM 0 H ARG A 19 -6.526 10.483 -3.241 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.075 8.089 -3.703 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.402 9.955 -5.435 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.182 8.521 -6.072 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.293 9.690 -4.729 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.388 11.113 -5.205 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -9.299 10.961 -7.272 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.431 9.458 -7.517 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.269 9.790 -6.929 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.646 7.395 -6.760 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.795 6.054 -6.695 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.626 8.046 -6.812 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -11.967 6.410 -6.723 1.00 0.00 H new ATOM 287 N TYR A 20 -4.769 7.950 -3.980 1.00 0.00 N ATOM 288 CA TYR A 20 -3.590 7.079 -3.921 1.00 0.00 C ATOM 289 C TYR A 20 -3.596 6.172 -2.680 1.00 0.00 C ATOM 290 O TYR A 20 -3.287 4.981 -2.781 1.00 0.00 O ATOM 291 CB TYR A 20 -2.335 7.966 -3.948 1.00 0.00 C ATOM 292 CG TYR A 20 -1.070 7.286 -3.466 1.00 0.00 C ATOM 293 CD1 TYR A 20 -0.251 6.573 -4.361 1.00 0.00 C ATOM 294 CD2 TYR A 20 -0.728 7.359 -2.100 1.00 0.00 C ATOM 295 CE1 TYR A 20 0.918 5.938 -3.895 1.00 0.00 C ATOM 296 CE2 TYR A 20 0.431 6.720 -1.633 1.00 0.00 C ATOM 297 CZ TYR A 20 1.261 6.011 -2.528 1.00 0.00 C ATOM 298 OH TYR A 20 2.401 5.421 -2.075 1.00 0.00 O ATOM 0 H TYR A 20 -4.522 8.933 -4.095 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.600 6.411 -4.783 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.177 8.317 -4.968 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.516 8.847 -3.332 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.518 6.512 -5.406 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.357 7.906 -1.414 1.00 0.00 H new ATOM 0 HE1 TYR A 20 1.550 5.396 -4.583 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.689 6.771 -0.585 1.00 0.00 H new ATOM 0 HH TYR A 20 2.980 5.202 -2.835 1.00 0.00 H new ATOM 308 N TYR A 21 -4.007 6.719 -1.528 1.00 0.00 N ATOM 309 CA TYR A 21 -4.178 6.020 -0.259 1.00 0.00 C ATOM 310 C TYR A 21 -4.956 4.721 -0.432 1.00 0.00 C ATOM 311 O TYR A 21 -4.572 3.724 0.165 1.00 0.00 O ATOM 312 CB TYR A 21 -4.915 6.904 0.764 1.00 0.00 C ATOM 313 CG TYR A 21 -4.054 7.478 1.876 1.00 0.00 C ATOM 314 CD1 TYR A 21 -3.126 8.505 1.616 1.00 0.00 C ATOM 315 CD2 TYR A 21 -4.224 7.005 3.192 1.00 0.00 C ATOM 316 CE1 TYR A 21 -2.408 9.098 2.671 1.00 0.00 C ATOM 317 CE2 TYR A 21 -3.484 7.568 4.247 1.00 0.00 C ATOM 318 CZ TYR A 21 -2.584 8.623 3.988 1.00 0.00 C ATOM 319 OH TYR A 21 -1.898 9.187 5.017 1.00 0.00 O ATOM 0 H TYR A 21 -4.239 7.710 -1.459 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.178 5.790 0.107 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.386 7.730 0.231 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.715 6.317 1.215 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.965 8.839 0.602 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -4.925 6.208 3.391 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -1.726 9.912 2.474 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.604 7.194 5.253 1.00 0.00 H new ATOM 0 HH TYR A 21 -2.139 8.740 5.855 1.00 0.00 H new ATOM 329 N ALA A 22 -6.015 4.715 -1.254 1.00 0.00 N ATOM 330 CA ALA A 22 -6.797 3.517 -1.536 1.00 0.00 C ATOM 331 C ALA A 22 -5.924 2.385 -2.090 1.00 0.00 C ATOM 332 O ALA A 22 -6.030 1.265 -1.607 1.00 0.00 O ATOM 333 CB ALA A 22 -7.930 3.863 -2.505 1.00 0.00 C ATOM 0 H ALA A 22 -6.349 5.547 -1.740 1.00 0.00 H new ATOM 0 HA ALA A 22 -7.224 3.156 -0.600 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.515 2.968 -2.716 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.574 4.620 -2.057 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.509 4.249 -3.434 1.00 0.00 H new ATOM 339 N SER A 23 -5.033 2.672 -3.048 1.00 0.00 N ATOM 340 CA SER A 23 -4.080 1.702 -3.602 1.00 0.00 C ATOM 341 C SER A 23 -3.158 1.128 -2.515 1.00 0.00 C ATOM 342 O SER A 23 -2.957 -0.083 -2.430 1.00 0.00 O ATOM 343 CB SER A 23 -3.252 2.373 -4.707 1.00 0.00 C ATOM 344 OG SER A 23 -2.885 1.432 -5.694 1.00 0.00 O ATOM 0 H SER A 23 -4.953 3.599 -3.466 1.00 0.00 H new ATOM 0 HA SER A 23 -4.644 0.869 -4.022 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.828 3.179 -5.162 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.358 2.824 -4.276 1.00 0.00 H new ATOM 0 HG SER A 23 -2.359 1.877 -6.391 1.00 0.00 H new ATOM 350 N LEU A 24 -2.644 2.002 -1.637 1.00 0.00 N ATOM 351 CA LEU A 24 -1.824 1.623 -0.486 1.00 0.00 C ATOM 352 C LEU A 24 -2.627 0.754 0.508 1.00 0.00 C ATOM 353 O LEU A 24 -2.188 -0.324 0.906 1.00 0.00 O ATOM 354 CB LEU A 24 -1.259 2.909 0.163 1.00 0.00 C ATOM 355 CG LEU A 24 0.240 2.843 0.520 1.00 0.00 C ATOM 356 CD1 LEU A 24 0.703 4.196 1.073 1.00 0.00 C ATOM 357 CD2 LEU A 24 0.567 1.718 1.506 1.00 0.00 C ATOM 0 H LEU A 24 -2.791 3.009 -1.712 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.987 1.005 -0.809 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.420 3.745 -0.518 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.826 3.122 1.069 1.00 0.00 H new ATOM 0 HG LEU A 24 0.782 2.617 -0.398 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.763 4.143 1.323 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.546 4.969 0.321 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.130 4.438 1.968 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.636 1.721 1.720 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.012 1.872 2.431 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.287 0.759 1.070 1.00 0.00 H new ATOM 369 N ARG A 25 -3.833 1.189 0.893 1.00 0.00 N ATOM 370 CA ARG A 25 -4.730 0.464 1.803 1.00 0.00 C ATOM 371 C ARG A 25 -5.183 -0.876 1.220 1.00 0.00 C ATOM 372 O ARG A 25 -5.268 -1.862 1.946 1.00 0.00 O ATOM 373 CB ARG A 25 -5.943 1.344 2.154 1.00 0.00 C ATOM 374 CG ARG A 25 -6.368 1.136 3.614 1.00 0.00 C ATOM 375 CD ARG A 25 -7.679 1.867 3.944 1.00 0.00 C ATOM 376 NE ARG A 25 -8.844 1.267 3.260 1.00 0.00 N ATOM 377 CZ ARG A 25 -9.426 0.105 3.533 1.00 0.00 C ATOM 378 NH1 ARG A 25 -9.071 -0.630 4.564 1.00 0.00 N ATOM 379 NH2 ARG A 25 -10.382 -0.347 2.755 1.00 0.00 N ATOM 0 H ARG A 25 -4.222 2.076 0.573 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.172 0.241 2.713 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.696 2.393 1.989 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.775 1.104 1.492 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.489 0.070 3.808 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.578 1.492 4.275 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.843 1.846 5.021 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.591 2.914 3.655 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.246 1.806 2.493 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.326 -0.312 5.184 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.540 -1.518 4.743 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.677 0.194 1.942 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.830 -1.239 2.963 1.00 0.00 H new ATOM 393 N HIS A 26 -5.439 -0.929 -0.090 1.00 0.00 N ATOM 394 CA HIS A 26 -5.787 -2.138 -0.830 1.00 0.00 C ATOM 395 C HIS A 26 -4.708 -3.214 -0.681 1.00 0.00 C ATOM 396 O HIS A 26 -5.053 -4.360 -0.395 1.00 0.00 O ATOM 397 CB HIS A 26 -6.035 -1.814 -2.311 1.00 0.00 C ATOM 398 CG HIS A 26 -6.404 -3.017 -3.147 1.00 0.00 C ATOM 399 ND1 HIS A 26 -6.924 -4.205 -2.684 1.00 0.00 N ATOM 400 CD2 HIS A 26 -6.265 -3.129 -4.504 1.00 0.00 C ATOM 401 CE1 HIS A 26 -7.114 -5.005 -3.747 1.00 0.00 C ATOM 402 NE2 HIS A 26 -6.724 -4.396 -4.875 1.00 0.00 N ATOM 0 H HIS A 26 -5.408 -0.100 -0.683 1.00 0.00 H new ATOM 0 HA HIS A 26 -6.709 -2.535 -0.406 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -6.833 -1.075 -2.383 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.138 -1.355 -2.728 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -5.871 -2.374 -5.169 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -7.525 -6.003 -3.699 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -6.756 -4.781 -5.819 1.00 0.00 H new ATOM 410 N TYR A 27 -3.422 -2.849 -0.804 1.00 0.00 N ATOM 411 CA TYR A 27 -2.306 -3.739 -0.471 1.00 0.00 C ATOM 412 C TYR A 27 -2.491 -4.354 0.925 1.00 0.00 C ATOM 413 O TYR A 27 -2.458 -5.580 1.068 1.00 0.00 O ATOM 414 CB TYR A 27 -0.954 -3.005 -0.617 1.00 0.00 C ATOM 415 CG TYR A 27 0.019 -3.162 0.551 1.00 0.00 C ATOM 416 CD1 TYR A 27 0.446 -4.438 0.952 1.00 0.00 C ATOM 417 CD2 TYR A 27 0.416 -2.047 1.306 1.00 0.00 C ATOM 418 CE1 TYR A 27 1.237 -4.604 2.101 1.00 0.00 C ATOM 419 CE2 TYR A 27 1.205 -2.196 2.462 1.00 0.00 C ATOM 420 CZ TYR A 27 1.606 -3.482 2.870 1.00 0.00 C ATOM 421 OH TYR A 27 2.290 -3.643 4.033 1.00 0.00 O ATOM 0 H TYR A 27 -3.130 -1.930 -1.137 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.298 -4.565 -1.182 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.465 -3.362 -1.523 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.153 -1.943 -0.759 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.163 -5.303 0.370 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.111 -1.059 0.995 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.562 -5.591 2.395 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.501 -1.328 3.033 1.00 0.00 H new ATOM 0 HH TYR A 27 2.464 -2.766 4.434 1.00 0.00 H new ATOM 431 N LEU A 28 -2.695 -3.517 1.951 1.00 0.00 N ATOM 432 CA LEU A 28 -2.907 -3.997 3.317 1.00 0.00 C ATOM 433 C LEU A 28 -4.114 -4.933 3.368 1.00 0.00 C ATOM 434 O LEU A 28 -4.014 -5.991 3.974 1.00 0.00 O ATOM 435 CB LEU A 28 -3.055 -2.833 4.310 1.00 0.00 C ATOM 436 CG LEU A 28 -1.778 -1.981 4.434 1.00 0.00 C ATOM 437 CD1 LEU A 28 -2.072 -0.598 5.023 1.00 0.00 C ATOM 438 CD2 LEU A 28 -0.733 -2.689 5.304 1.00 0.00 C ATOM 0 H LEU A 28 -2.717 -2.502 1.857 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.024 -4.560 3.620 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.881 -2.196 3.994 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.317 -3.230 5.291 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.385 -1.851 3.426 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.145 -0.028 5.094 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.774 -0.070 4.378 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.506 -0.710 6.017 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.160 -2.069 5.377 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.142 -2.856 6.301 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.473 -3.647 4.854 1.00 0.00 H new ATOM 450 N ASN A 29 -5.194 -4.617 2.643 1.00 0.00 N ATOM 451 CA ASN A 29 -6.386 -5.454 2.514 1.00 0.00 C ATOM 452 C ASN A 29 -6.129 -6.875 1.960 1.00 0.00 C ATOM 453 O ASN A 29 -7.005 -7.733 2.095 1.00 0.00 O ATOM 454 CB ASN A 29 -7.442 -4.727 1.658 1.00 0.00 C ATOM 455 CG ASN A 29 -8.833 -4.829 2.262 1.00 0.00 C ATOM 456 OD1 ASN A 29 -9.512 -3.837 2.504 1.00 0.00 O ATOM 457 ND2 ASN A 29 -9.284 -6.036 2.540 1.00 0.00 N ATOM 0 H ASN A 29 -5.261 -3.746 2.116 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.751 -5.608 3.530 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.167 -3.677 1.557 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.450 -5.152 0.654 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -10.206 -6.152 2.961 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -8.711 -6.854 2.335 1.00 0.00 H new ATOM 464 N LEU A 30 -4.969 -7.114 1.329 1.00 0.00 N ATOM 465 CA LEU A 30 -4.484 -8.420 0.861 1.00 0.00 C ATOM 466 C LEU A 30 -3.513 -9.065 1.868 1.00 0.00 C ATOM 467 O LEU A 30 -3.427 -10.291 1.942 1.00 0.00 O ATOM 468 CB LEU A 30 -3.820 -8.232 -0.525 1.00 0.00 C ATOM 469 CG LEU A 30 -4.772 -8.313 -1.738 1.00 0.00 C ATOM 470 CD1 LEU A 30 -5.041 -9.769 -2.144 1.00 0.00 C ATOM 471 CD2 LEU A 30 -6.099 -7.574 -1.546 1.00 0.00 C ATOM 0 H LEU A 30 -4.311 -6.363 1.121 1.00 0.00 H new ATOM 0 HA LEU A 30 -5.328 -9.104 0.772 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.322 -7.262 -0.541 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.046 -8.990 -0.643 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.243 -7.800 -2.541 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.715 -9.789 -3.001 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.101 -10.252 -2.410 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -5.499 -10.301 -1.310 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -6.708 -7.681 -2.444 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.631 -7.997 -0.694 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -5.904 -6.517 -1.364 1.00 0.00 H new ATOM 483 N VAL A 31 -2.817 -8.260 2.679 1.00 0.00 N ATOM 484 CA VAL A 31 -2.008 -8.718 3.816 1.00 0.00 C ATOM 485 C VAL A 31 -2.871 -9.090 5.032 1.00 0.00 C ATOM 486 O VAL A 31 -2.530 -10.031 5.748 1.00 0.00 O ATOM 487 CB VAL A 31 -0.921 -7.665 4.130 1.00 0.00 C ATOM 488 CG1 VAL A 31 -0.376 -7.692 5.564 1.00 0.00 C ATOM 489 CG2 VAL A 31 0.245 -7.876 3.150 1.00 0.00 C ATOM 0 H VAL A 31 -2.800 -7.247 2.560 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.503 -9.645 3.544 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.399 -6.691 4.020 1.00 0.00 H new ATOM 0 HG11 VAL A 31 0.380 -6.915 5.681 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.190 -7.514 6.266 1.00 0.00 H new ATOM 0 HG13 VAL A 31 0.070 -8.666 5.765 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.027 -7.144 3.351 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.648 -8.881 3.275 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -0.112 -7.753 2.128 1.00 0.00 H new