USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 84 hydrogens (9 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 62.980 -5.003 25.089 1.00 0.00 N ATOM 2 CA GLY A 1 62.371 -4.097 26.075 1.00 0.00 C ATOM 3 C GLY A 1 61.240 -3.307 25.456 1.00 0.00 C ATOM 4 O GLY A 1 61.471 -2.445 24.609 1.00 0.00 O ATOM 0 H1 GLY A 1 63.754 -5.534 25.537 1.00 0.00 H new ATOM 0 H2 GLY A 1 62.261 -5.668 24.738 1.00 0.00 H new ATOM 0 H3 GLY A 1 63.356 -4.448 24.294 1.00 0.00 H new ATOM 0 HA2 GLY A 1 61.997 -4.673 26.921 1.00 0.00 H new ATOM 0 HA3 GLY A 1 63.127 -3.414 26.463 1.00 0.00 H new HETATM 10 N 81S A 2 60.008 -3.589 25.882 1.00 0.00 N HETATM 11 CA 81S A 2 58.755 -3.074 25.309 1.00 0.00 C HETATM 12 CB 81S A 2 57.542 -3.811 25.918 1.00 0.00 C HETATM 13 CG 81S A 2 57.612 -5.319 26.241 1.00 0.00 C HETATM 14 CD1 81S A 2 57.943 -6.115 24.971 1.00 0.00 C HETATM 15 SE 81S A 2 56.525 -6.743 24.017 1.00 0.00 S HETATM 16 SD2 81S A 2 58.679 -5.741 27.650 1.00 0.00 S HETATM 17 C 81S A 2 58.522 -1.546 25.401 1.00 0.00 C HETATM 18 O 81S A 2 57.548 -1.060 24.831 1.00 0.00 O ATOM 26 N ALA A 3 59.359 -0.787 26.108 1.00 0.00 N ATOM 27 CA ALA A 3 59.265 0.678 26.215 1.00 0.00 C ATOM 28 C ALA A 3 59.104 1.395 24.854 1.00 0.00 C ATOM 29 O ALA A 3 58.378 2.384 24.748 1.00 0.00 O ATOM 30 CB ALA A 3 60.523 1.165 26.939 1.00 0.00 C ATOM 0 H ALA A 3 60.140 -1.177 26.636 1.00 0.00 H new ATOM 0 HA ALA A 3 58.360 0.925 26.770 1.00 0.00 H new ATOM 0 HB1 ALA A 3 60.489 2.250 27.037 1.00 0.00 H new ATOM 0 HB2 ALA A 3 60.571 0.712 27.929 1.00 0.00 H new ATOM 0 HB3 ALA A 3 61.406 0.880 26.366 1.00 0.00 H new ATOM 36 N SER A 4 59.749 0.888 23.799 1.00 0.00 N ATOM 37 CA SER A 4 59.649 1.407 22.424 1.00 0.00 C ATOM 38 C SER A 4 58.389 0.976 21.653 1.00 0.00 C ATOM 39 O SER A 4 58.152 1.474 20.549 1.00 0.00 O ATOM 40 CB SER A 4 60.873 0.957 21.626 1.00 0.00 C ATOM 41 OG SER A 4 62.070 1.371 22.251 1.00 0.00 O ATOM 0 H SER A 4 60.372 0.084 23.876 1.00 0.00 H new ATOM 0 HA SER A 4 59.591 2.490 22.529 1.00 0.00 H new ATOM 0 HB2 SER A 4 60.867 -0.129 21.528 1.00 0.00 H new ATOM 0 HB3 SER A 4 60.825 1.369 20.618 1.00 0.00 H new ATOM 0 HG SER A 4 62.837 1.069 21.721 1.00 0.00 H new ATOM 47 N ASP A 5 57.605 0.033 22.178 1.00 0.00 N ATOM 48 CA ASP A 5 56.627 -0.748 21.419 1.00 0.00 C ATOM 49 C ASP A 5 55.233 -0.094 21.394 1.00 0.00 C ATOM 50 O ASP A 5 54.761 0.375 22.434 1.00 0.00 O ATOM 51 CB ASP A 5 56.547 -2.177 21.967 1.00 0.00 C ATOM 52 CG ASP A 5 55.764 -3.083 21.014 1.00 0.00 C ATOM 53 OD1 ASP A 5 54.509 -3.106 21.092 1.00 0.00 O1- ATOM 54 OD2 ASP A 5 56.428 -3.739 20.173 1.00 0.00 O ATOM 0 H ASP A 5 57.633 -0.215 23.167 1.00 0.00 H new ATOM 0 HA ASP A 5 56.974 -0.779 20.386 1.00 0.00 H new ATOM 0 HB2 ASP A 5 57.552 -2.573 22.109 1.00 0.00 H new ATOM 0 HB3 ASP A 5 56.067 -2.169 22.945 1.00 0.00 H new ATOM 59 N PRO A 6 54.531 -0.080 20.247 1.00 0.00 N ATOM 60 CA PRO A 6 53.195 0.494 20.139 1.00 0.00 C ATOM 61 C PRO A 6 52.125 -0.100 21.068 1.00 0.00 C ATOM 62 O PRO A 6 51.140 0.597 21.327 1.00 0.00 O ATOM 63 CB PRO A 6 52.806 0.345 18.665 1.00 0.00 C ATOM 64 CG PRO A 6 54.153 0.426 17.950 1.00 0.00 C ATOM 65 CD PRO A 6 55.075 -0.312 18.918 1.00 0.00 C ATOM 0 HA PRO A 6 53.235 1.530 20.474 1.00 0.00 H new ATOM 0 HB2 PRO A 6 52.303 -0.603 18.473 1.00 0.00 H new ATOM 0 HB3 PRO A 6 52.129 1.136 18.343 1.00 0.00 H new ATOM 0 HG2 PRO A 6 54.124 -0.052 16.971 1.00 0.00 H new ATOM 0 HG3 PRO A 6 54.469 1.457 17.792 1.00 0.00 H new ATOM 0 HD2 PRO A 6 55.107 -1.377 18.690 1.00 0.00 H new ATOM 0 HD3 PRO A 6 56.097 0.061 18.844 1.00 0.00 H new ATOM 73 N ARG A 7 52.273 -1.334 21.591 1.00 0.00 N ATOM 74 CA ARG A 7 51.301 -1.917 22.525 1.00 0.00 C ATOM 75 C ARG A 7 51.985 -2.183 23.846 1.00 0.00 C ATOM 76 O ARG A 7 51.655 -1.540 24.842 1.00 0.00 O ATOM 77 CB ARG A 7 50.671 -3.201 21.950 1.00 0.00 C ATOM 78 CG ARG A 7 49.822 -2.990 20.685 1.00 0.00 C ATOM 79 CD ARG A 7 48.682 -2.003 20.954 1.00 0.00 C ATOM 80 NE ARG A 7 47.622 -2.065 19.936 1.00 0.00 N ATOM 81 CZ ARG A 7 46.439 -1.497 20.065 1.00 0.00 C ATOM 82 NH1 ARG A 7 46.149 -0.737 21.078 1.00 0.00 N1+ ATOM 83 NH2 ARG A 7 45.485 -1.648 19.198 1.00 0.00 N ATOM 0 H ARG A 7 53.062 -1.945 21.378 1.00 0.00 H new ATOM 0 HA ARG A 7 50.486 -1.210 22.681 1.00 0.00 H new ATOM 0 HB2 ARG A 7 51.467 -3.910 21.722 1.00 0.00 H new ATOM 0 HB3 ARG A 7 50.047 -3.658 22.718 1.00 0.00 H new ATOM 0 HG2 ARG A 7 50.451 -2.615 19.878 1.00 0.00 H new ATOM 0 HG3 ARG A 7 49.412 -3.944 20.353 1.00 0.00 H new ATOM 0 HD2 ARG A 7 48.251 -2.211 21.934 1.00 0.00 H new ATOM 0 HD3 ARG A 7 49.085 -0.991 20.991 1.00 0.00 H new ATOM 0 HE ARG A 7 47.814 -2.580 19.077 1.00 0.00 H new ATOM 0 HH11 ARG A 7 46.846 -0.565 21.803 1.00 0.00 H new ATOM 0 HH12 ARG A 7 45.224 -0.312 21.149 1.00 0.00 H new ATOM 0 HH21 ARG A 7 45.634 -2.227 18.372 1.00 0.00 H new ATOM 0 HH22 ARG A 7 44.587 -1.187 19.343 1.00 0.00 H new ATOM 97 N CYS A 8 52.977 -3.073 23.851 1.00 0.00 N ATOM 98 CA CYS A 8 53.497 -3.656 25.080 1.00 0.00 C ATOM 99 C CYS A 8 54.285 -2.696 26.001 1.00 0.00 C ATOM 100 O CYS A 8 54.631 -3.052 27.133 1.00 0.00 O ATOM 101 CB CYS A 8 54.169 -4.996 24.782 1.00 0.00 C ATOM 102 SG CYS A 8 55.408 -5.126 23.472 1.00 0.00 S ATOM 0 H CYS A 8 53.439 -3.407 23.005 1.00 0.00 H new ATOM 0 HA CYS A 8 52.641 -3.865 25.721 1.00 0.00 H new ATOM 0 HB2 CYS A 8 54.640 -5.333 25.706 1.00 0.00 H new ATOM 0 HB3 CYS A 8 53.378 -5.709 24.549 1.00 0.00 H new ATOM 107 N ALA A 9 54.458 -1.436 25.594 1.00 0.00 N ATOM 108 CA ALA A 9 54.694 -0.303 26.489 1.00 0.00 C ATOM 109 C ALA A 9 53.696 -0.238 27.678 1.00 0.00 C ATOM 110 O ALA A 9 54.060 0.255 28.747 1.00 0.00 O ATOM 111 CB ALA A 9 54.653 0.964 25.625 1.00 0.00 C ATOM 0 H ALA A 9 54.437 -1.170 24.609 1.00 0.00 H new ATOM 0 HA ALA A 9 55.667 -0.412 26.969 1.00 0.00 H new ATOM 0 HB1 ALA A 9 54.825 1.838 26.253 1.00 0.00 H new ATOM 0 HB2 ALA A 9 55.428 0.908 24.861 1.00 0.00 H new ATOM 0 HB3 ALA A 9 53.677 1.047 25.147 1.00 0.00 H new ATOM 117 N TRP A 10 52.481 -0.810 27.573 1.00 0.00 N ATOM 118 CA TRP A 10 51.543 -0.987 28.703 1.00 0.00 C ATOM 119 C TRP A 10 51.997 -1.969 29.811 1.00 0.00 C ATOM 120 O TRP A 10 51.250 -2.219 30.764 1.00 0.00 O ATOM 121 CB TRP A 10 50.095 -1.215 28.213 1.00 0.00 C ATOM 122 CG TRP A 10 49.777 -2.268 27.180 1.00 0.00 C ATOM 123 CD1 TRP A 10 48.916 -2.064 26.154 1.00 0.00 C ATOM 124 CD2 TRP A 10 50.230 -3.660 27.030 1.00 0.00 C ATOM 125 NE1 TRP A 10 48.831 -3.194 25.366 1.00 0.00 N ATOM 126 CE2 TRP A 10 49.646 -4.196 25.839 1.00 0.00 C ATOM 127 CE3 TRP A 10 51.064 -4.540 27.760 1.00 0.00 C ATOM 128 CZ2 TRP A 10 49.909 -5.493 25.377 1.00 0.00 C ATOM 129 CZ3 TRP A 10 51.331 -5.849 27.311 1.00 0.00 C ATOM 130 CH2 TRP A 10 50.764 -6.323 26.118 1.00 0.00 C ATOM 0 H TRP A 10 52.117 -1.168 26.690 1.00 0.00 H new ATOM 0 HA TRP A 10 51.557 -0.033 29.230 1.00 0.00 H new ATOM 0 HB2 TRP A 10 49.493 -1.440 29.093 1.00 0.00 H new ATOM 0 HB3 TRP A 10 49.739 -0.264 27.818 1.00 0.00 H new ATOM 0 HD1 TRP A 10 48.373 -1.147 25.978 1.00 0.00 H new ATOM 0 HE1 TRP A 10 48.240 -3.276 24.539 1.00 0.00 H new ATOM 0 HE3 TRP A 10 51.507 -4.200 28.684 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 49.459 -5.849 24.462 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 51.977 -6.492 27.890 1.00 0.00 H new ATOM 0 HH2 TRP A 10 50.985 -7.322 25.772 1.00 0.00 H new ATOM 141 N ARG A 11 53.218 -2.523 29.720 1.00 0.00 N ATOM 142 CA ARG A 11 53.922 -3.193 30.833 1.00 0.00 C ATOM 143 C ARG A 11 55.364 -2.720 31.041 1.00 0.00 C ATOM 144 O ARG A 11 55.765 -2.634 32.200 1.00 0.00 O ATOM 145 CB ARG A 11 53.896 -4.726 30.658 1.00 0.00 C ATOM 146 CG ARG A 11 52.685 -5.353 31.366 1.00 0.00 C ATOM 147 CD ARG A 11 52.781 -6.883 31.376 1.00 0.00 C ATOM 148 NE ARG A 11 51.672 -7.482 32.139 1.00 0.00 N ATOM 149 CZ ARG A 11 51.113 -8.659 31.944 1.00 0.00 C ATOM 150 NH1 ARG A 11 51.510 -9.519 31.057 1.00 0.00 N1+ ATOM 151 NH2 ARG A 11 50.098 -9.009 32.669 1.00 0.00 N ATOM 0 H ARG A 11 53.756 -2.519 28.854 1.00 0.00 H new ATOM 0 HA ARG A 11 53.372 -2.909 31.730 1.00 0.00 H new ATOM 0 HB2 ARG A 11 53.866 -4.972 29.596 1.00 0.00 H new ATOM 0 HB3 ARG A 11 54.815 -5.155 31.058 1.00 0.00 H new ATOM 0 HG2 ARG A 11 52.627 -4.983 32.390 1.00 0.00 H new ATOM 0 HG3 ARG A 11 51.768 -5.047 30.863 1.00 0.00 H new ATOM 0 HD2 ARG A 11 52.766 -7.258 30.352 1.00 0.00 H new ATOM 0 HD3 ARG A 11 53.732 -7.187 31.813 1.00 0.00 H new ATOM 0 HE ARG A 11 51.295 -6.923 32.904 1.00 0.00 H new ATOM 0 HH11 ARG A 11 52.304 -9.301 30.455 1.00 0.00 H new ATOM 0 HH12 ARG A 11 51.028 -10.413 30.962 1.00 0.00 H new ATOM 0 HH21 ARG A 11 49.739 -8.375 33.383 1.00 0.00 H new ATOM 0 HH22 ARG A 11 49.658 -9.918 32.526 1.00 0.00 H new ATOM 165 N CYS A 12 56.140 -2.454 29.986 1.00 0.00 N ATOM 166 CA CYS A 12 57.581 -2.171 30.116 1.00 0.00 C ATOM 167 C CYS A 12 57.967 -0.726 29.741 1.00 0.00 C ATOM 168 O CYS A 12 57.333 -0.073 28.910 1.00 0.00 O ATOM 169 CB CYS A 12 58.420 -3.191 29.333 1.00 0.00 C ATOM 170 SG CYS A 12 57.758 -4.883 29.256 1.00 0.00 S ATOM 0 H CYS A 12 55.796 -2.428 29.026 1.00 0.00 H new ATOM 0 HA CYS A 12 57.809 -2.273 31.177 1.00 0.00 H new ATOM 0 HB2 CYS A 12 58.542 -2.824 28.314 1.00 0.00 H new ATOM 0 HB3 CYS A 12 59.414 -3.232 29.779 1.00 0.00 H new HETATM 175 N NH2 A 13 59.039 -0.219 30.328 1.00 0.00 N TER 178 NH2 A 13