USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 170 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 6 THR OG1 : rot 45:sc= 0.945 USER MOD Single : A 12 THR OG1 : rot -88:sc= -1.26! USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.128 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= -0.495 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot -26:sc= 0.0519 USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 2 1.227 6.878 0.178 1.00 0.00 N ATOM 22 CA CYS A 2 -0.077 7.048 0.811 1.00 0.00 C ATOM 23 C CYS A 2 -0.303 8.503 1.211 1.00 0.00 C ATOM 24 O CYS A 2 0.219 8.970 2.224 1.00 0.00 O ATOM 25 CB CYS A 2 -0.198 6.138 2.035 1.00 0.00 C ATOM 26 SG CYS A 2 0.402 4.438 1.758 1.00 0.00 S ATOM 0 HA CYS A 2 -0.844 6.769 0.088 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.361 6.580 2.860 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.243 6.098 2.343 1.00 0.00 H new ATOM 31 N ASP A 3 -1.082 9.211 0.400 1.00 0.00 N ATOM 32 CA ASP A 3 -1.381 10.616 0.650 1.00 0.00 C ATOM 33 C ASP A 3 -2.553 10.767 1.615 1.00 0.00 C ATOM 34 O ASP A 3 -3.704 10.522 1.253 1.00 0.00 O ATOM 35 CB ASP A 3 -1.693 11.328 -0.669 1.00 0.00 C ATOM 36 CG ASP A 3 -2.477 12.610 -0.470 1.00 0.00 C ATOM 37 OD1 ASP A 3 -1.908 13.575 0.084 1.00 0.00 O ATOM 38 OD2 ASP A 3 -3.661 12.650 -0.866 1.00 0.00 O ATOM 0 H ASP A 3 -1.520 8.832 -0.440 1.00 0.00 H new ATOM 0 HA ASP A 3 -0.504 11.073 1.108 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -0.760 11.554 -1.185 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.260 10.657 -1.314 1.00 0.00 H new ATOM 43 N ALA A 4 -2.245 11.179 2.842 1.00 0.00 N ATOM 44 CA ALA A 4 -3.261 11.376 3.871 1.00 0.00 C ATOM 45 C ALA A 4 -4.169 10.154 4.004 1.00 0.00 C ATOM 46 O ALA A 4 -3.809 9.173 4.656 1.00 0.00 O ATOM 47 CB ALA A 4 -4.078 12.627 3.572 1.00 0.00 C ATOM 0 H ALA A 4 -1.294 11.384 3.149 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.752 11.509 4.826 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.832 12.763 4.347 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -3.419 13.495 3.551 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.567 12.519 2.604 1.00 0.00 H new ATOM 53 N ALA A 5 -5.347 10.216 3.385 1.00 0.00 N ATOM 54 CA ALA A 5 -6.298 9.114 3.439 1.00 0.00 C ATOM 55 C ALA A 5 -6.482 8.480 2.065 1.00 0.00 C ATOM 56 O ALA A 5 -7.608 8.301 1.598 1.00 0.00 O ATOM 57 CB ALA A 5 -7.634 9.599 3.982 1.00 0.00 C ATOM 0 H ALA A 5 -5.663 11.019 2.841 1.00 0.00 H new ATOM 0 HA ALA A 5 -5.899 8.353 4.110 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -8.336 8.766 4.017 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -7.495 9.999 4.986 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -8.029 10.379 3.332 1.00 0.00 H new ATOM 63 N THR A 6 -5.370 8.143 1.422 1.00 0.00 N ATOM 64 CA THR A 6 -5.409 7.529 0.102 1.00 0.00 C ATOM 65 C THR A 6 -6.149 6.195 0.141 1.00 0.00 C ATOM 66 O THR A 6 -7.021 5.944 -0.690 1.00 0.00 O ATOM 67 CB THR A 6 -3.988 7.313 -0.458 1.00 0.00 C ATOM 68 OG1 THR A 6 -3.411 8.572 -0.821 1.00 0.00 O ATOM 69 CG2 THR A 6 -4.007 6.395 -1.673 1.00 0.00 C ATOM 0 H THR A 6 -4.431 8.285 1.794 1.00 0.00 H new ATOM 0 HA THR A 6 -5.944 8.214 -0.556 1.00 0.00 H new ATOM 0 HB THR A 6 -3.388 6.842 0.320 1.00 0.00 H new ATOM 0 HG1 THR A 6 -3.575 9.225 -0.108 1.00 0.00 H new ATOM 0 HG21 THR A 6 -2.991 6.262 -2.045 1.00 0.00 H new ATOM 0 HG22 THR A 6 -4.420 5.426 -1.391 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.624 6.838 -2.454 1.00 0.00 H new ATOM 77 N ILE A 7 -5.789 5.352 1.114 1.00 0.00 N ATOM 78 CA ILE A 7 -6.403 4.031 1.285 1.00 0.00 C ATOM 79 C ILE A 7 -6.758 3.398 -0.062 1.00 0.00 C ATOM 80 O ILE A 7 -7.875 3.549 -0.561 1.00 0.00 O ATOM 81 CB ILE A 7 -7.657 4.089 2.194 1.00 0.00 C ATOM 82 CG1 ILE A 7 -8.304 2.706 2.306 1.00 0.00 C ATOM 83 CG2 ILE A 7 -8.663 5.112 1.683 1.00 0.00 C ATOM 84 CD1 ILE A 7 -9.277 2.586 3.460 1.00 0.00 C ATOM 0 H ILE A 7 -5.067 5.565 1.803 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.659 3.404 1.776 1.00 0.00 H new ATOM 0 HB ILE A 7 -7.336 4.404 3.187 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -8.826 2.482 1.376 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -7.522 1.956 2.421 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -9.531 5.129 2.342 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.201 6.099 1.666 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -8.978 4.841 0.675 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -9.697 1.580 3.479 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -8.755 2.779 4.397 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -10.080 3.312 3.336 1.00 0.00 H new ATOM 96 N CYS A 8 -5.789 2.695 -0.646 1.00 0.00 N ATOM 97 CA CYS A 8 -5.976 2.041 -1.938 1.00 0.00 C ATOM 98 C CYS A 8 -7.336 1.346 -2.018 1.00 0.00 C ATOM 99 O CYS A 8 -7.866 0.881 -1.008 1.00 0.00 O ATOM 100 CB CYS A 8 -4.854 1.033 -2.191 1.00 0.00 C ATOM 101 SG CYS A 8 -3.747 1.485 -3.567 1.00 0.00 S ATOM 0 H CYS A 8 -4.862 2.564 -0.241 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.944 2.811 -2.709 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.262 0.928 -1.282 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.295 0.058 -2.399 1.00 0.00 H new ATOM 106 N PRO A 9 -7.921 1.273 -3.227 1.00 0.00 N ATOM 107 CA PRO A 9 -9.228 0.642 -3.437 1.00 0.00 C ATOM 108 C PRO A 9 -9.162 -0.880 -3.369 1.00 0.00 C ATOM 109 O PRO A 9 -8.125 -1.453 -3.035 1.00 0.00 O ATOM 110 CB PRO A 9 -9.611 1.096 -4.846 1.00 0.00 C ATOM 111 CG PRO A 9 -8.309 1.307 -5.537 1.00 0.00 C ATOM 112 CD PRO A 9 -7.357 1.806 -4.484 1.00 0.00 C ATOM 0 HA PRO A 9 -9.946 0.926 -2.667 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -10.213 0.344 -5.355 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -10.200 2.013 -4.821 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -7.948 0.379 -5.981 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.409 2.030 -6.346 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.344 1.443 -4.655 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.307 2.895 -4.472 1.00 0.00 H new ATOM 120 N ASP A 10 -10.281 -1.524 -3.691 1.00 0.00 N ATOM 121 CA ASP A 10 -10.368 -2.981 -3.674 1.00 0.00 C ATOM 122 C ASP A 10 -10.037 -3.538 -2.293 1.00 0.00 C ATOM 123 O ASP A 10 -9.518 -4.648 -2.169 1.00 0.00 O ATOM 124 CB ASP A 10 -9.431 -3.585 -4.724 1.00 0.00 C ATOM 125 CG ASP A 10 -10.015 -4.824 -5.374 1.00 0.00 C ATOM 126 OD1 ASP A 10 -10.660 -5.621 -4.660 1.00 0.00 O ATOM 127 OD2 ASP A 10 -9.827 -4.998 -6.596 1.00 0.00 O ATOM 0 H ASP A 10 -11.144 -1.056 -3.968 1.00 0.00 H new ATOM 0 HA ASP A 10 -11.395 -3.257 -3.914 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.221 -2.840 -5.491 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.480 -3.837 -4.256 1.00 0.00 H new ATOM 132 N GLY A 11 -10.346 -2.762 -1.258 1.00 0.00 N ATOM 133 CA GLY A 11 -10.079 -3.194 0.102 1.00 0.00 C ATOM 134 C GLY A 11 -8.623 -3.554 0.321 1.00 0.00 C ATOM 135 O GLY A 11 -8.314 -4.521 1.018 1.00 0.00 O ATOM 0 H GLY A 11 -10.777 -1.841 -1.337 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -10.362 -2.401 0.794 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -10.702 -4.057 0.335 1.00 0.00 H new ATOM 139 N THR A 12 -7.729 -2.775 -0.276 1.00 0.00 N ATOM 140 CA THR A 12 -6.297 -3.015 -0.145 1.00 0.00 C ATOM 141 C THR A 12 -5.620 -1.872 0.605 1.00 0.00 C ATOM 142 O THR A 12 -6.113 -0.744 0.612 1.00 0.00 O ATOM 143 CB THR A 12 -5.631 -3.184 -1.524 1.00 0.00 C ATOM 144 OG1 THR A 12 -5.606 -1.931 -2.214 1.00 0.00 O ATOM 145 CG2 THR A 12 -6.378 -4.211 -2.362 1.00 0.00 C ATOM 0 H THR A 12 -7.970 -1.971 -0.856 1.00 0.00 H new ATOM 0 HA THR A 12 -6.175 -3.938 0.421 1.00 0.00 H new ATOM 0 HB THR A 12 -4.610 -3.534 -1.368 1.00 0.00 H new ATOM 0 HG1 THR A 12 -6.437 -1.820 -2.721 1.00 0.00 H new ATOM 0 HG21 THR A 12 -5.890 -4.314 -3.331 1.00 0.00 H new ATOM 0 HG22 THR A 12 -6.372 -5.173 -1.849 1.00 0.00 H new ATOM 0 HG23 THR A 12 -7.407 -3.883 -2.507 1.00 0.00 H new ATOM 153 N THR A 13 -4.492 -2.172 1.241 1.00 0.00 N ATOM 154 CA THR A 13 -3.751 -1.172 2.001 1.00 0.00 C ATOM 155 C THR A 13 -2.393 -0.896 1.367 1.00 0.00 C ATOM 156 O THR A 13 -1.854 -1.735 0.647 1.00 0.00 O ATOM 157 CB THR A 13 -3.545 -1.613 3.463 1.00 0.00 C ATOM 158 OG1 THR A 13 -2.630 -0.727 4.118 1.00 0.00 O ATOM 159 CG2 THR A 13 -3.016 -3.038 3.528 1.00 0.00 C ATOM 0 H THR A 13 -4.071 -3.101 1.245 1.00 0.00 H new ATOM 0 HA THR A 13 -4.347 -0.260 1.988 1.00 0.00 H new ATOM 0 HB THR A 13 -4.509 -1.577 3.970 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.506 -1.013 5.047 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.878 -3.328 4.570 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.729 -3.713 3.055 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.061 -3.096 3.006 1.00 0.00 H new ATOM 167 N CYS A 14 -1.847 0.288 1.632 1.00 0.00 N ATOM 168 CA CYS A 14 -0.556 0.676 1.075 1.00 0.00 C ATOM 169 C CYS A 14 0.497 0.813 2.170 1.00 0.00 C ATOM 170 O CYS A 14 0.236 1.380 3.231 1.00 0.00 O ATOM 171 CB CYS A 14 -0.686 1.996 0.313 1.00 0.00 C ATOM 172 SG CYS A 14 -1.284 3.387 1.329 1.00 0.00 S ATOM 0 H CYS A 14 -2.279 0.994 2.228 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.237 -0.108 0.388 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.285 2.258 -0.107 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.368 1.853 -0.526 1.00 0.00 H new ATOM 177 N SER A 15 1.690 0.288 1.900 1.00 0.00 N ATOM 178 CA SER A 15 2.790 0.347 2.856 1.00 0.00 C ATOM 179 C SER A 15 4.133 0.412 2.135 1.00 0.00 C ATOM 180 O SER A 15 4.258 -0.032 0.993 1.00 0.00 O ATOM 181 CB SER A 15 2.753 -0.870 3.783 1.00 0.00 C ATOM 182 OG SER A 15 3.110 -2.052 3.088 1.00 0.00 O ATOM 0 H SER A 15 1.919 -0.184 1.025 1.00 0.00 H new ATOM 0 HA SER A 15 2.674 1.252 3.452 1.00 0.00 H new ATOM 0 HB2 SER A 15 3.436 -0.715 4.618 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.754 -0.980 4.204 1.00 0.00 H new ATOM 0 HG SER A 15 3.080 -2.815 3.703 1.00 0.00 H new ATOM 188 N LEU A 16 5.135 0.970 2.808 1.00 0.00 N ATOM 189 CA LEU A 16 6.469 1.096 2.230 1.00 0.00 C ATOM 190 C LEU A 16 7.257 -0.200 2.388 1.00 0.00 C ATOM 191 O LEU A 16 7.172 -0.871 3.417 1.00 0.00 O ATOM 192 CB LEU A 16 7.226 2.253 2.888 1.00 0.00 C ATOM 193 CG LEU A 16 8.698 2.383 2.489 1.00 0.00 C ATOM 194 CD1 LEU A 16 8.831 2.614 0.990 1.00 0.00 C ATOM 195 CD2 LEU A 16 9.358 3.514 3.265 1.00 0.00 C ATOM 0 H LEU A 16 5.049 1.342 3.754 1.00 0.00 H new ATOM 0 HA LEU A 16 6.358 1.303 1.166 1.00 0.00 H new ATOM 0 HB2 LEU A 16 6.717 3.185 2.643 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.169 2.134 3.970 1.00 0.00 H new ATOM 0 HG LEU A 16 9.206 1.450 2.736 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.885 2.704 0.728 1.00 0.00 H new ATOM 0 HD12 LEU A 16 8.393 1.773 0.452 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.310 3.531 0.716 1.00 0.00 H new ATOM 0 HD21 LEU A 16 10.404 3.595 2.971 1.00 0.00 H new ATOM 0 HD22 LEU A 16 8.847 4.452 3.047 1.00 0.00 H new ATOM 0 HD23 LEU A 16 9.296 3.307 4.333 1.00 0.00 H new ATOM 207 N SER A 17 8.026 -0.543 1.359 1.00 0.00 N ATOM 208 CA SER A 17 8.835 -1.755 1.376 1.00 0.00 C ATOM 209 C SER A 17 10.249 -1.455 1.872 1.00 0.00 C ATOM 210 O SER A 17 10.737 -0.334 1.726 1.00 0.00 O ATOM 211 CB SER A 17 8.891 -2.372 -0.024 1.00 0.00 C ATOM 212 OG SER A 17 8.913 -3.788 0.042 1.00 0.00 O ATOM 0 H SER A 17 8.105 0.003 0.501 1.00 0.00 H new ATOM 0 HA SER A 17 8.372 -2.466 2.060 1.00 0.00 H new ATOM 0 HB2 SER A 17 8.027 -2.045 -0.603 1.00 0.00 H new ATOM 0 HB3 SER A 17 9.779 -2.016 -0.547 1.00 0.00 H new ATOM 0 HG SER A 17 8.947 -4.157 -0.865 1.00 0.00 H new ATOM 218 N PRO A 18 10.928 -2.453 2.469 1.00 0.00 N ATOM 219 CA PRO A 18 12.291 -2.283 2.986 1.00 0.00 C ATOM 220 C PRO A 18 13.248 -1.734 1.932 1.00 0.00 C ATOM 221 O PRO A 18 14.222 -1.055 2.257 1.00 0.00 O ATOM 222 CB PRO A 18 12.703 -3.701 3.388 1.00 0.00 C ATOM 223 CG PRO A 18 11.419 -4.408 3.651 1.00 0.00 C ATOM 224 CD PRO A 18 10.422 -3.822 2.691 1.00 0.00 C ATOM 0 HA PRO A 18 12.325 -1.566 3.806 1.00 0.00 H new ATOM 0 HB2 PRO A 18 13.268 -4.189 2.594 1.00 0.00 H new ATOM 0 HB3 PRO A 18 13.339 -3.693 4.273 1.00 0.00 H new ATOM 0 HG2 PRO A 18 11.526 -5.482 3.496 1.00 0.00 H new ATOM 0 HG3 PRO A 18 11.098 -4.265 4.683 1.00 0.00 H new ATOM 0 HD2 PRO A 18 10.377 -4.390 1.762 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.416 -3.816 3.110 1.00 0.00 H new ATOM 232 N TYR A 19 12.964 -2.036 0.669 1.00 0.00 N ATOM 233 CA TYR A 19 13.800 -1.576 -0.435 1.00 0.00 C ATOM 234 C TYR A 19 13.358 -0.198 -0.916 1.00 0.00 C ATOM 235 O TYR A 19 14.150 0.554 -1.484 1.00 0.00 O ATOM 236 CB TYR A 19 13.750 -2.573 -1.597 1.00 0.00 C ATOM 237 CG TYR A 19 13.352 -3.975 -1.188 1.00 0.00 C ATOM 238 CD1 TYR A 19 14.159 -4.730 -0.346 1.00 0.00 C ATOM 239 CD2 TYR A 19 12.169 -4.541 -1.645 1.00 0.00 C ATOM 240 CE1 TYR A 19 13.797 -6.011 0.028 1.00 0.00 C ATOM 241 CE2 TYR A 19 11.800 -5.821 -1.275 1.00 0.00 C ATOM 242 CZ TYR A 19 12.618 -6.551 -0.439 1.00 0.00 C ATOM 243 OH TYR A 19 12.254 -7.825 -0.069 1.00 0.00 O ATOM 0 H TYR A 19 12.161 -2.597 0.384 1.00 0.00 H new ATOM 0 HA TYR A 19 14.825 -1.505 -0.072 1.00 0.00 H new ATOM 0 HB2 TYR A 19 13.045 -2.209 -2.344 1.00 0.00 H new ATOM 0 HB3 TYR A 19 14.729 -2.609 -2.074 1.00 0.00 H new ATOM 0 HD1 TYR A 19 15.083 -4.310 0.022 1.00 0.00 H new ATOM 0 HD2 TYR A 19 11.527 -3.972 -2.300 1.00 0.00 H new ATOM 0 HE1 TYR A 19 14.435 -6.586 0.683 1.00 0.00 H new ATOM 0 HE2 TYR A 19 10.876 -6.247 -1.639 1.00 0.00 H new ATOM 0 HH TYR A 19 11.396 -8.054 -0.484 1.00 0.00 H new ATOM 253 N GLY A 20 12.089 0.126 -0.686 1.00 0.00 N ATOM 254 CA GLY A 20 11.563 1.413 -1.103 1.00 0.00 C ATOM 255 C GLY A 20 10.517 1.284 -2.193 1.00 0.00 C ATOM 256 O GLY A 20 10.643 1.888 -3.259 1.00 0.00 O ATOM 0 H GLY A 20 11.415 -0.480 -0.218 1.00 0.00 H new ATOM 0 HA2 GLY A 20 11.127 1.920 -0.243 1.00 0.00 H new ATOM 0 HA3 GLY A 20 12.381 2.038 -1.460 1.00 0.00 H new ATOM 260 N VAL A 21 9.484 0.491 -1.926 1.00 0.00 N ATOM 261 CA VAL A 21 8.412 0.280 -2.891 1.00 0.00 C ATOM 262 C VAL A 21 7.042 0.388 -2.228 1.00 0.00 C ATOM 263 O VAL A 21 6.847 -0.074 -1.104 1.00 0.00 O ATOM 264 CB VAL A 21 8.533 -1.099 -3.570 1.00 0.00 C ATOM 265 CG1 VAL A 21 7.401 -1.310 -4.565 1.00 0.00 C ATOM 266 CG2 VAL A 21 9.885 -1.241 -4.253 1.00 0.00 C ATOM 0 H VAL A 21 9.367 -0.016 -1.049 1.00 0.00 H new ATOM 0 HA VAL A 21 8.509 1.061 -3.646 1.00 0.00 H new ATOM 0 HB VAL A 21 8.456 -1.868 -2.801 1.00 0.00 H new ATOM 0 HG11 VAL A 21 7.505 -2.289 -5.033 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.445 -1.257 -4.045 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.441 -0.536 -5.331 1.00 0.00 H new ATOM 0 HG21 VAL A 21 9.952 -2.220 -4.727 1.00 0.00 H new ATOM 0 HG22 VAL A 21 9.994 -0.464 -5.009 1.00 0.00 H new ATOM 0 HG23 VAL A 21 10.679 -1.141 -3.513 1.00 0.00 H new ATOM 276 N TRP A 22 6.095 0.995 -2.937 1.00 0.00 N ATOM 277 CA TRP A 22 4.740 1.159 -2.425 1.00 0.00 C ATOM 278 C TRP A 22 3.748 0.364 -3.269 1.00 0.00 C ATOM 279 O TRP A 22 3.662 0.554 -4.482 1.00 0.00 O ATOM 280 CB TRP A 22 4.347 2.638 -2.416 1.00 0.00 C ATOM 281 CG TRP A 22 5.222 3.484 -1.542 1.00 0.00 C ATOM 282 CD1 TRP A 22 6.434 4.021 -1.869 1.00 0.00 C ATOM 283 CD2 TRP A 22 4.951 3.894 -0.196 1.00 0.00 C ATOM 284 NE1 TRP A 22 6.933 4.739 -0.809 1.00 0.00 N ATOM 285 CE2 TRP A 22 6.041 4.676 0.230 1.00 0.00 C ATOM 286 CE3 TRP A 22 3.892 3.675 0.690 1.00 0.00 C ATOM 287 CZ2 TRP A 22 6.101 5.240 1.502 1.00 0.00 C ATOM 288 CZ3 TRP A 22 3.953 4.235 1.952 1.00 0.00 C ATOM 289 CH2 TRP A 22 5.051 5.010 2.348 1.00 0.00 C ATOM 0 H TRP A 22 6.242 1.382 -3.869 1.00 0.00 H new ATOM 0 HA TRP A 22 4.714 0.780 -1.403 1.00 0.00 H new ATOM 0 HB2 TRP A 22 4.385 3.022 -3.435 1.00 0.00 H new ATOM 0 HB3 TRP A 22 3.314 2.729 -2.080 1.00 0.00 H new ATOM 0 HD1 TRP A 22 6.928 3.899 -2.822 1.00 0.00 H new ATOM 0 HE1 TRP A 22 7.823 5.238 -0.797 1.00 0.00 H new ATOM 0 HE3 TRP A 22 3.042 3.079 0.394 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 6.946 5.838 1.809 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 3.141 4.072 2.645 1.00 0.00 H new ATOM 0 HH2 TRP A 22 5.069 5.434 3.341 1.00 0.00 H new ATOM 300 N TYR A 23 3.003 -0.528 -2.623 1.00 0.00 N ATOM 301 CA TYR A 23 2.022 -1.353 -3.322 1.00 0.00 C ATOM 302 C TYR A 23 0.825 -1.655 -2.425 1.00 0.00 C ATOM 303 O TYR A 23 0.947 -1.677 -1.200 1.00 0.00 O ATOM 304 CB TYR A 23 2.666 -2.659 -3.792 1.00 0.00 C ATOM 305 CG TYR A 23 3.313 -3.455 -2.680 1.00 0.00 C ATOM 306 CD1 TYR A 23 4.579 -3.127 -2.210 1.00 0.00 C ATOM 307 CD2 TYR A 23 2.657 -4.534 -2.100 1.00 0.00 C ATOM 308 CE1 TYR A 23 5.172 -3.851 -1.194 1.00 0.00 C ATOM 309 CE2 TYR A 23 3.245 -5.263 -1.083 1.00 0.00 C ATOM 310 CZ TYR A 23 4.502 -4.918 -0.634 1.00 0.00 C ATOM 311 OH TYR A 23 5.090 -5.641 0.377 1.00 0.00 O ATOM 0 H TYR A 23 3.059 -0.698 -1.619 1.00 0.00 H new ATOM 0 HA TYR A 23 1.669 -0.797 -4.191 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.906 -3.275 -4.273 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.417 -2.431 -4.548 1.00 0.00 H new ATOM 0 HD1 TYR A 23 5.108 -2.292 -2.646 1.00 0.00 H new ATOM 0 HD2 TYR A 23 1.672 -4.807 -2.449 1.00 0.00 H new ATOM 0 HE1 TYR A 23 6.156 -3.582 -0.840 1.00 0.00 H new ATOM 0 HE2 TYR A 23 2.722 -6.099 -0.642 1.00 0.00 H new ATOM 0 HH TYR A 23 4.485 -6.358 0.661 1.00 0.00 H new ATOM 321 N CYS A 24 -0.330 -1.890 -3.042 1.00 0.00 N ATOM 322 CA CYS A 24 -1.547 -2.193 -2.295 1.00 0.00 C ATOM 323 C CYS A 24 -2.025 -3.614 -2.577 1.00 0.00 C ATOM 324 O CYS A 24 -2.076 -4.045 -3.729 1.00 0.00 O ATOM 325 CB CYS A 24 -2.655 -1.193 -2.640 1.00 0.00 C ATOM 326 SG CYS A 24 -2.048 0.431 -3.199 1.00 0.00 S ATOM 0 H CYS A 24 -0.449 -1.876 -4.055 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.313 -2.111 -1.233 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.285 -1.621 -3.420 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.286 -1.050 -1.763 1.00 0.00 H new ATOM 331 N SER A 25 -2.376 -4.334 -1.515 1.00 0.00 N ATOM 332 CA SER A 25 -2.852 -5.707 -1.643 1.00 0.00 C ATOM 333 C SER A 25 -3.932 -6.007 -0.605 1.00 0.00 C ATOM 334 O SER A 25 -3.867 -5.522 0.525 1.00 0.00 O ATOM 335 CB SER A 25 -1.690 -6.689 -1.486 1.00 0.00 C ATOM 336 OG SER A 25 -1.304 -7.228 -2.738 1.00 0.00 O ATOM 0 H SER A 25 -2.340 -3.989 -0.556 1.00 0.00 H new ATOM 0 HA SER A 25 -3.285 -5.824 -2.636 1.00 0.00 H new ATOM 0 HB2 SER A 25 -0.841 -6.182 -1.028 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.980 -7.496 -0.813 1.00 0.00 H new ATOM 0 HG SER A 25 -0.559 -7.851 -2.610 1.00 0.00 H new ATOM 342 N PRO A 26 -4.945 -6.812 -0.975 1.00 0.00 N ATOM 343 CA PRO A 26 -6.039 -7.168 -0.073 1.00 0.00 C ATOM 344 C PRO A 26 -5.677 -8.323 0.857 1.00 0.00 C ATOM 345 O PRO A 26 -5.906 -9.489 0.534 1.00 0.00 O ATOM 346 CB PRO A 26 -7.146 -7.581 -1.038 1.00 0.00 C ATOM 347 CG PRO A 26 -6.422 -8.172 -2.199 1.00 0.00 C ATOM 348 CD PRO A 26 -5.110 -7.434 -2.305 1.00 0.00 C ATOM 0 HA PRO A 26 -6.310 -6.350 0.595 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -7.822 -8.304 -0.581 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -7.750 -6.725 -1.340 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -6.256 -9.239 -2.051 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -7.003 -8.064 -3.115 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.288 -8.112 -2.534 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -5.136 -6.685 -3.096 1.00 0.00 H new ATOM 356 N PHE A 27 -5.113 -7.990 2.014 1.00 0.00 N ATOM 357 CA PHE A 27 -4.721 -9.000 2.991 1.00 0.00 C ATOM 358 C PHE A 27 -5.627 -8.951 4.218 1.00 0.00 C ATOM 359 O PHE A 27 -5.189 -9.223 5.336 1.00 0.00 O ATOM 360 CB PHE A 27 -3.263 -8.795 3.410 1.00 0.00 C ATOM 361 CG PHE A 27 -2.273 -9.448 2.486 1.00 0.00 C ATOM 362 CD1 PHE A 27 -2.226 -9.105 1.144 1.00 0.00 C ATOM 363 CD2 PHE A 27 -1.389 -10.402 2.962 1.00 0.00 C ATOM 364 CE1 PHE A 27 -1.314 -9.703 0.294 1.00 0.00 C ATOM 365 CE2 PHE A 27 -0.475 -11.003 2.117 1.00 0.00 C ATOM 366 CZ PHE A 27 -0.438 -10.653 0.782 1.00 0.00 C ATOM 0 H PHE A 27 -4.917 -7.030 2.298 1.00 0.00 H new ATOM 0 HA PHE A 27 -4.824 -9.980 2.525 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -3.054 -7.726 3.456 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -3.124 -9.191 4.416 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.909 -8.363 0.758 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -1.414 -10.680 4.005 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -1.287 -9.428 -0.750 1.00 0.00 H new ATOM 0 HE2 PHE A 27 0.209 -11.745 2.501 1.00 0.00 H new ATOM 0 HZ PHE A 27 0.275 -11.122 0.120 1.00 0.00 H new ATOM 376 N SER A 28 -6.892 -8.603 4.002 1.00 0.00 N ATOM 377 CA SER A 28 -7.858 -8.518 5.092 1.00 0.00 C ATOM 378 C SER A 28 -8.714 -9.779 5.163 1.00 0.00 C ATOM 379 O SER A 28 -8.733 -10.536 4.170 1.00 0.00 O ATOM 380 CB SER A 28 -8.753 -7.290 4.915 1.00 0.00 C ATOM 381 OG SER A 28 -9.428 -6.973 6.121 1.00 0.00 O ATOM 382 OXT SER A 28 -9.356 -9.998 6.212 1.00 0.00 O ATOM 0 H SER A 28 -7.272 -8.376 3.083 1.00 0.00 H new ATOM 0 HA SER A 28 -7.304 -8.424 6.026 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.150 -6.439 4.598 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.481 -7.477 4.125 1.00 0.00 H new ATOM 0 HG SER A 28 -9.529 -7.784 6.662 1.00 0.00 H new