USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 74 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 16.364 14.824 10.015 1.00 0.00 N ATOM 2 CA GLY A 1 16.421 13.492 9.355 1.00 0.00 C ATOM 3 C GLY A 1 16.496 13.543 7.820 1.00 0.00 C ATOM 4 O GLY A 1 15.478 13.670 7.140 1.00 0.00 O ATOM 0 H1 GLY A 1 16.315 14.699 11.046 1.00 0.00 H new ATOM 0 H2 GLY A 1 17.216 15.368 9.772 1.00 0.00 H new ATOM 0 H3 GLY A 1 15.521 15.337 9.688 1.00 0.00 H new ATOM 0 HA2 GLY A 1 17.290 12.951 9.731 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.540 12.919 9.644 1.00 0.00 H new ATOM 9 N CYS A 2 17.709 13.411 7.286 1.00 0.00 N ATOM 10 CA CYS A 2 17.954 13.272 5.830 1.00 0.00 C ATOM 11 C CYS A 2 17.803 11.794 5.341 1.00 0.00 C ATOM 12 O CYS A 2 18.276 10.853 5.991 1.00 0.00 O ATOM 13 CB CYS A 2 19.368 13.845 5.594 1.00 0.00 C ATOM 14 SG CYS A 2 19.328 15.648 5.696 1.00 0.00 S ATOM 0 H CYS A 2 18.562 13.396 7.845 1.00 0.00 H new ATOM 0 HA CYS A 2 17.213 13.816 5.245 1.00 0.00 H new ATOM 0 HB2 CYS A 2 20.060 13.446 6.336 1.00 0.00 H new ATOM 0 HB3 CYS A 2 19.736 13.536 4.616 1.00 0.00 H new ATOM 19 N CYS A 3 17.117 11.589 4.207 1.00 0.00 N ATOM 20 CA CYS A 3 16.794 10.236 3.689 1.00 0.00 C ATOM 21 C CYS A 3 16.875 10.155 2.130 1.00 0.00 C ATOM 22 O CYS A 3 17.981 10.020 1.603 1.00 0.00 O ATOM 23 CB CYS A 3 15.544 9.669 4.422 1.00 0.00 C ATOM 24 SG CYS A 3 14.145 10.787 4.751 1.00 0.00 S ATOM 0 H CYS A 3 16.769 12.347 3.620 1.00 0.00 H new ATOM 0 HA CYS A 3 17.570 9.516 3.947 1.00 0.00 H new ATOM 0 HB2 CYS A 3 15.167 8.832 3.835 1.00 0.00 H new ATOM 0 HB3 CYS A 3 15.876 9.264 5.378 1.00 0.00 H new ATOM 29 N SER A 4 15.767 10.203 1.375 1.00 0.00 N ATOM 30 CA SER A 4 15.768 9.891 -0.090 1.00 0.00 C ATOM 31 C SER A 4 16.106 11.039 -1.120 1.00 0.00 C ATOM 32 O SER A 4 15.474 11.138 -2.178 1.00 0.00 O ATOM 33 CB SER A 4 14.432 9.159 -0.375 1.00 0.00 C ATOM 34 OG SER A 4 13.288 10.007 -0.216 1.00 0.00 O ATOM 0 H SER A 4 14.849 10.454 1.742 1.00 0.00 H new ATOM 0 HA SER A 4 16.641 9.267 -0.281 1.00 0.00 H new ATOM 0 HB2 SER A 4 14.448 8.766 -1.391 1.00 0.00 H new ATOM 0 HB3 SER A 4 14.341 8.305 0.296 1.00 0.00 H new ATOM 0 HG SER A 4 12.474 9.497 -0.409 1.00 0.00 H new ATOM 40 N ASP A 5 17.177 11.823 -0.869 1.00 0.00 N ATOM 41 CA ASP A 5 17.912 12.654 -1.880 1.00 0.00 C ATOM 42 C ASP A 5 17.107 13.766 -2.651 1.00 0.00 C ATOM 43 O ASP A 5 17.128 14.936 -2.257 1.00 0.00 O ATOM 44 CB ASP A 5 18.792 11.704 -2.737 1.00 0.00 C ATOM 45 CG ASP A 5 19.853 12.363 -3.608 1.00 0.00 C ATOM 46 OD1 ASP A 5 21.027 12.476 -3.277 1.00 0.00 O ATOM 47 OD2 ASP A 5 19.345 12.806 -4.790 1.00 0.00 O ATOM 0 H ASP A 5 17.575 11.906 0.066 1.00 0.00 H new ATOM 0 HA ASP A 5 18.559 13.338 -1.332 1.00 0.00 H new ATOM 0 HB2 ASP A 5 19.288 11.002 -2.067 1.00 0.00 H new ATOM 0 HB3 ASP A 5 18.136 11.120 -3.382 1.00 0.00 H new ATOM 53 N ALA A 6 16.410 13.433 -3.748 1.00 0.00 N ATOM 54 CA ALA A 6 15.429 14.348 -4.391 1.00 0.00 C ATOM 55 C ALA A 6 14.182 14.709 -3.507 1.00 0.00 C ATOM 56 O ALA A 6 13.852 15.889 -3.364 1.00 0.00 O ATOM 57 CB ALA A 6 15.062 13.702 -5.741 1.00 0.00 C ATOM 0 H ALA A 6 16.502 12.532 -4.218 1.00 0.00 H new ATOM 0 HA ALA A 6 15.883 15.328 -4.536 1.00 0.00 H new ATOM 0 HB1 ALA A 6 14.341 14.332 -6.262 1.00 0.00 H new ATOM 0 HB2 ALA A 6 15.960 13.598 -6.351 1.00 0.00 H new ATOM 0 HB3 ALA A 6 14.626 12.718 -5.567 1.00 0.00 H new ATOM 63 N ARG A 7 13.515 13.717 -2.893 1.00 0.00 N ATOM 64 CA ARG A 7 12.334 13.952 -2.011 1.00 0.00 C ATOM 65 C ARG A 7 12.700 14.408 -0.555 1.00 0.00 C ATOM 66 O ARG A 7 12.269 15.482 -0.123 1.00 0.00 O ATOM 67 CB ARG A 7 11.408 12.704 -2.023 1.00 0.00 C ATOM 68 CG ARG A 7 10.893 12.165 -3.380 1.00 0.00 C ATOM 69 CD ARG A 7 10.128 13.193 -4.235 1.00 0.00 C ATOM 70 NE ARG A 7 9.458 12.520 -5.379 1.00 0.00 N ATOM 71 CZ ARG A 7 10.032 12.170 -6.526 1.00 0.00 C ATOM 72 NH1 ARG A 7 11.276 12.385 -6.825 1.00 0.00 N ATOM 73 NH2 ARG A 7 9.292 11.597 -7.402 1.00 0.00 N ATOM 0 H ARG A 7 13.768 12.733 -2.986 1.00 0.00 H new ATOM 0 HA ARG A 7 11.791 14.800 -2.428 1.00 0.00 H new ATOM 0 HB2 ARG A 7 11.942 11.893 -1.528 1.00 0.00 H new ATOM 0 HB3 ARG A 7 10.538 12.934 -1.408 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.743 11.796 -3.954 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.241 11.312 -3.192 1.00 0.00 H new ATOM 0 HD2 ARG A 7 9.387 13.706 -3.622 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.817 13.953 -4.604 1.00 0.00 H new ATOM 0 HE ARG A 7 8.466 12.307 -5.274 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.888 12.854 -6.157 1.00 0.00 H new ATOM 0 HH12 ARG A 7 11.643 12.085 -7.728 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.306 11.427 -7.204 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.689 11.311 -8.297 1.00 0.00 H new ATOM 86 N CYS A 8 13.466 13.604 0.199 1.00 0.00 N ATOM 87 CA CYS A 8 13.918 13.928 1.579 1.00 0.00 C ATOM 88 C CYS A 8 15.454 14.221 1.594 1.00 0.00 C ATOM 89 O CYS A 8 16.285 13.325 1.765 1.00 0.00 O ATOM 90 CB CYS A 8 13.471 12.714 2.419 1.00 0.00 C ATOM 91 SG CYS A 8 14.296 12.650 4.019 1.00 0.00 S ATOM 0 H CYS A 8 13.798 12.697 -0.129 1.00 0.00 H new ATOM 0 HA CYS A 8 13.485 14.838 1.995 1.00 0.00 H new ATOM 0 HB2 CYS A 8 12.392 12.757 2.570 1.00 0.00 H new ATOM 0 HB3 CYS A 8 13.680 11.797 1.868 1.00 0.00 H new ATOM 96 N ALA A 9 15.837 15.488 1.382 1.00 0.00 N ATOM 97 CA ALA A 9 17.207 15.831 0.925 1.00 0.00 C ATOM 98 C ALA A 9 18.407 15.653 1.914 1.00 0.00 C ATOM 99 O ALA A 9 18.250 15.420 3.111 1.00 0.00 O ATOM 100 CB ALA A 9 17.086 17.265 0.380 1.00 0.00 C ATOM 0 H ALA A 9 15.227 16.294 1.517 1.00 0.00 H new ATOM 0 HA ALA A 9 17.504 15.088 0.184 1.00 0.00 H new ATOM 0 HB1 ALA A 9 18.058 17.600 0.019 1.00 0.00 H new ATOM 0 HB2 ALA A 9 16.368 17.283 -0.440 1.00 0.00 H new ATOM 0 HB3 ALA A 9 16.745 17.929 1.175 1.00 0.00 H new ATOM 106 N TRP A 10 19.614 15.768 1.352 1.00 0.00 N ATOM 107 CA TRP A 10 20.915 15.529 2.041 1.00 0.00 C ATOM 108 C TRP A 10 21.385 16.490 3.196 1.00 0.00 C ATOM 109 O TRP A 10 22.116 16.032 4.081 1.00 0.00 O ATOM 110 CB TRP A 10 21.973 15.371 0.903 1.00 0.00 C ATOM 111 CG TRP A 10 22.171 16.542 -0.084 1.00 0.00 C ATOM 112 CD1 TRP A 10 22.896 17.722 0.165 1.00 0.00 C ATOM 113 CD2 TRP A 10 21.531 16.747 -1.295 1.00 0.00 C ATOM 114 NE1 TRP A 10 22.708 18.680 -0.854 1.00 0.00 N ATOM 115 CE2 TRP A 10 21.851 18.054 -1.743 1.00 0.00 C ATOM 116 CE3 TRP A 10 20.604 15.948 -2.013 1.00 0.00 C ATOM 117 CZ2 TRP A 10 21.218 18.583 -2.890 1.00 0.00 C ATOM 118 CZ3 TRP A 10 20.016 16.481 -3.160 1.00 0.00 C ATOM 119 CH2 TRP A 10 20.308 17.783 -3.585 1.00 0.00 C ATOM 0 H TRP A 10 19.732 16.038 0.375 1.00 0.00 H new ATOM 0 HA TRP A 10 20.777 14.636 2.650 1.00 0.00 H new ATOM 0 HB2 TRP A 10 22.936 15.165 1.371 1.00 0.00 H new ATOM 0 HB3 TRP A 10 21.706 14.488 0.322 1.00 0.00 H new ATOM 0 HD1 TRP A 10 23.521 17.876 1.032 1.00 0.00 H new ATOM 0 HE1 TRP A 10 23.110 19.615 -0.920 1.00 0.00 H new ATOM 0 HE3 TRP A 10 20.359 14.950 -1.679 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 21.434 19.587 -3.223 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 19.324 15.879 -3.730 1.00 0.00 H new ATOM 0 HH2 TRP A 10 19.821 18.175 -4.466 1.00 0.00 H new ATOM 130 N ARG A 11 21.015 17.785 3.219 1.00 0.00 N ATOM 131 CA ARG A 11 21.486 18.745 4.266 1.00 0.00 C ATOM 132 C ARG A 11 20.698 18.640 5.617 1.00 0.00 C ATOM 133 O ARG A 11 19.541 19.066 5.710 1.00 0.00 O ATOM 134 CB ARG A 11 21.406 20.197 3.723 1.00 0.00 C ATOM 135 CG ARG A 11 22.449 20.583 2.654 1.00 0.00 C ATOM 136 CD ARG A 11 22.335 22.065 2.269 1.00 0.00 C ATOM 137 NE ARG A 11 23.354 22.410 1.240 1.00 0.00 N ATOM 138 CZ ARG A 11 23.159 22.398 -0.076 1.00 0.00 C ATOM 139 NH1 ARG A 11 22.062 22.021 -0.648 1.00 0.00 N ATOM 140 NH2 ARG A 11 24.124 22.782 -0.831 1.00 0.00 N ATOM 0 H ARG A 11 20.391 18.202 2.528 1.00 0.00 H new ATOM 0 HA ARG A 11 22.518 18.475 4.489 1.00 0.00 H new ATOM 0 HB2 ARG A 11 20.412 20.351 3.303 1.00 0.00 H new ATOM 0 HB3 ARG A 11 21.507 20.883 4.564 1.00 0.00 H new ATOM 0 HG2 ARG A 11 23.451 20.380 3.031 1.00 0.00 H new ATOM 0 HG3 ARG A 11 22.310 19.964 1.768 1.00 0.00 H new ATOM 0 HD2 ARG A 11 21.336 22.273 1.886 1.00 0.00 H new ATOM 0 HD3 ARG A 11 22.474 22.689 3.152 1.00 0.00 H new ATOM 0 HE ARG A 11 24.280 22.678 1.572 1.00 0.00 H new ATOM 0 HH11 ARG A 11 21.274 21.706 -0.082 1.00 0.00 H new ATOM 0 HH12 ARG A 11 21.985 22.039 -1.665 1.00 0.00 H new ATOM 0 HH21 ARG A 11 25.006 23.084 -0.417 1.00 0.00 H new ATOM 0 HH22 ARG A 11 24.008 22.785 -1.844 1.00 0.00 H new ATOM 153 N CYS A 12 21.342 18.122 6.676 1.00 0.00 N ATOM 154 CA CYS A 12 20.791 18.161 8.058 1.00 0.00 C ATOM 155 C CYS A 12 21.818 18.778 9.061 1.00 0.00 C ATOM 156 O CYS A 12 22.688 18.110 9.618 1.00 0.00 O ATOM 157 CB CYS A 12 20.332 16.738 8.443 1.00 0.00 C ATOM 158 SG CYS A 12 18.847 16.300 7.522 1.00 0.00 S ATOM 0 H CYS A 12 22.252 17.666 6.609 1.00 0.00 H new ATOM 0 HA CYS A 12 19.923 18.818 8.102 1.00 0.00 H new ATOM 0 HB2 CYS A 12 21.126 16.021 8.232 1.00 0.00 H new ATOM 0 HB3 CYS A 12 20.134 16.688 9.514 1.00 0.00 H new