USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 70 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 180:sc= -0.211 USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N ALA A 3 59.630 -0.526 25.912 1.00 0.00 N ATOM 27 CA ALA A 3 59.472 0.931 26.042 1.00 0.00 C ATOM 28 C ALA A 3 59.189 1.674 24.714 1.00 0.00 C ATOM 29 O ALA A 3 58.320 2.553 24.679 1.00 0.00 O ATOM 30 CB ALA A 3 60.746 1.475 26.690 1.00 0.00 C ATOM 0 HA ALA A 3 58.587 1.112 26.652 1.00 0.00 H new ATOM 0 HB1 ALA A 3 60.664 2.556 26.802 1.00 0.00 H new ATOM 0 HB2 ALA A 3 60.880 1.017 27.670 1.00 0.00 H new ATOM 0 HB3 ALA A 3 61.604 1.240 26.060 1.00 0.00 H new ATOM 36 N SER A 4 59.882 1.307 23.629 1.00 0.00 N ATOM 37 CA SER A 4 59.717 1.876 22.277 1.00 0.00 C ATOM 38 C SER A 4 58.668 1.155 21.397 1.00 0.00 C ATOM 39 O SER A 4 58.626 1.386 20.184 1.00 0.00 O ATOM 40 CB SER A 4 61.076 1.978 21.562 1.00 0.00 C ATOM 41 OG SER A 4 61.989 2.812 22.269 1.00 0.00 O ATOM 0 H SER A 4 60.598 0.582 23.665 1.00 0.00 H new ATOM 0 HA SER A 4 59.313 2.877 22.427 1.00 0.00 H new ATOM 0 HB2 SER A 4 61.504 0.982 21.454 1.00 0.00 H new ATOM 0 HB3 SER A 4 60.928 2.373 20.557 1.00 0.00 H new ATOM 0 HG SER A 4 62.840 2.850 21.784 1.00 0.00 H new ATOM 47 N ASP A 5 57.805 0.305 21.969 1.00 0.00 N ATOM 48 CA ASP A 5 56.642 -0.310 21.310 1.00 0.00 C ATOM 49 C ASP A 5 55.311 0.289 21.835 1.00 0.00 C ATOM 50 O ASP A 5 55.114 0.347 23.053 1.00 0.00 O ATOM 51 CB ASP A 5 56.660 -1.830 21.515 1.00 0.00 C ATOM 52 CG ASP A 5 55.485 -2.491 20.793 1.00 0.00 C ATOM 53 OD1 ASP A 5 54.368 -2.526 21.357 1.00 0.00 O1- ATOM 54 OD2 ASP A 5 55.665 -2.950 19.640 1.00 0.00 O ATOM 0 H ASP A 5 57.901 0.015 22.942 1.00 0.00 H new ATOM 0 HA ASP A 5 56.707 -0.093 20.244 1.00 0.00 H new ATOM 0 HB2 ASP A 5 57.599 -2.240 21.142 1.00 0.00 H new ATOM 0 HB3 ASP A 5 56.613 -2.058 22.580 1.00 0.00 H new ATOM 59 N PRO A 6 54.374 0.736 20.975 1.00 0.00 N ATOM 60 CA PRO A 6 53.129 1.380 21.411 1.00 0.00 C ATOM 61 C PRO A 6 52.093 0.487 22.108 1.00 0.00 C ATOM 62 O PRO A 6 51.174 1.035 22.721 1.00 0.00 O ATOM 63 CB PRO A 6 52.522 2.015 20.153 1.00 0.00 C ATOM 64 CG PRO A 6 53.732 2.231 19.255 1.00 0.00 C ATOM 65 CD PRO A 6 54.564 0.991 19.558 1.00 0.00 C ATOM 0 HA PRO A 6 53.391 2.094 22.192 1.00 0.00 H new ATOM 0 HB2 PRO A 6 51.786 1.360 19.686 1.00 0.00 H new ATOM 0 HB3 PRO A 6 52.016 2.953 20.380 1.00 0.00 H new ATOM 0 HG2 PRO A 6 53.455 2.292 18.202 1.00 0.00 H new ATOM 0 HG3 PRO A 6 54.264 3.151 19.498 1.00 0.00 H new ATOM 0 HD2 PRO A 6 54.236 0.142 18.959 1.00 0.00 H new ATOM 0 HD3 PRO A 6 55.616 1.157 19.326 1.00 0.00 H new ATOM 73 N ARG A 7 52.178 -0.852 22.027 1.00 0.00 N ATOM 74 CA ARG A 7 51.117 -1.781 22.462 1.00 0.00 C ATOM 75 C ARG A 7 51.590 -2.734 23.556 1.00 0.00 C ATOM 76 O ARG A 7 50.760 -3.409 24.166 1.00 0.00 O ATOM 77 CB ARG A 7 50.601 -2.569 21.242 1.00 0.00 C ATOM 78 CG ARG A 7 49.657 -1.768 20.326 1.00 0.00 C ATOM 79 CD ARG A 7 48.365 -1.278 21.001 1.00 0.00 C ATOM 80 NE ARG A 7 47.615 -2.373 21.650 1.00 0.00 N ATOM 81 CZ ARG A 7 46.350 -2.355 22.024 1.00 0.00 C ATOM 82 NH1 ARG A 7 45.576 -1.326 21.862 1.00 0.00 N1+ ATOM 83 NH2 ARG A 7 45.849 -3.411 22.585 1.00 0.00 N ATOM 0 H ARG A 7 52.998 -1.328 21.652 1.00 0.00 H new ATOM 0 HA ARG A 7 50.308 -1.191 22.893 1.00 0.00 H new ATOM 0 HB2 ARG A 7 51.455 -2.910 20.656 1.00 0.00 H new ATOM 0 HB3 ARG A 7 50.079 -3.459 21.593 1.00 0.00 H new ATOM 0 HG2 ARG A 7 50.197 -0.905 19.937 1.00 0.00 H new ATOM 0 HG3 ARG A 7 49.390 -2.389 19.471 1.00 0.00 H new ATOM 0 HD2 ARG A 7 48.612 -0.521 21.745 1.00 0.00 H new ATOM 0 HD3 ARG A 7 47.730 -0.798 20.257 1.00 0.00 H new ATOM 0 HE ARG A 7 48.130 -3.235 21.828 1.00 0.00 H new ATOM 0 HH11 ARG A 7 45.939 -0.478 21.427 1.00 0.00 H new ATOM 0 HH12 ARG A 7 44.604 -1.365 22.170 1.00 0.00 H new ATOM 0 HH21 ARG A 7 46.431 -4.236 22.730 1.00 0.00 H new ATOM 0 HH22 ARG A 7 44.873 -3.417 22.881 1.00 0.00 H new ATOM 97 N CYS A 8 52.896 -2.786 23.818 1.00 0.00 N ATOM 98 CA CYS A 8 53.449 -3.543 24.931 1.00 0.00 C ATOM 99 C CYS A 8 54.404 -2.781 25.865 1.00 0.00 C ATOM 100 O CYS A 8 54.834 -3.363 26.861 1.00 0.00 O ATOM 101 CB CYS A 8 54.070 -4.840 24.400 1.00 0.00 C ATOM 102 SG CYS A 8 55.527 -4.720 23.328 1.00 0.00 S ATOM 0 H CYS A 8 53.599 -2.301 23.260 1.00 0.00 H new ATOM 0 HA CYS A 8 52.607 -3.764 25.587 1.00 0.00 H new ATOM 0 HB2 CYS A 8 54.339 -5.456 25.258 1.00 0.00 H new ATOM 0 HB3 CYS A 8 53.297 -5.378 23.851 1.00 0.00 H new ATOM 0 HG CYS A 8 55.910 -5.913 22.981 1.00 0.00 H new ATOM 107 N ALA A 9 54.672 -1.484 25.666 1.00 0.00 N ATOM 108 CA ALA A 9 55.156 -0.621 26.759 1.00 0.00 C ATOM 109 C ALA A 9 54.209 -0.646 27.980 1.00 0.00 C ATOM 110 O ALA A 9 54.641 -0.445 29.115 1.00 0.00 O ATOM 111 CB ALA A 9 55.303 0.805 26.217 1.00 0.00 C ATOM 0 H ALA A 9 54.564 -1.010 24.769 1.00 0.00 H new ATOM 0 HA ALA A 9 56.119 -0.996 27.106 1.00 0.00 H new ATOM 0 HB1 ALA A 9 55.661 1.461 27.011 1.00 0.00 H new ATOM 0 HB2 ALA A 9 56.017 0.809 25.393 1.00 0.00 H new ATOM 0 HB3 ALA A 9 54.336 1.160 25.861 1.00 0.00 H new ATOM 117 N TRP A 10 52.932 -0.946 27.726 1.00 0.00 N ATOM 118 CA TRP A 10 51.778 -1.058 28.610 1.00 0.00 C ATOM 119 C TRP A 10 52.105 -1.328 30.084 1.00 0.00 C ATOM 120 O TRP A 10 51.812 -0.492 30.937 1.00 0.00 O ATOM 121 CB TRP A 10 50.882 -2.161 28.016 1.00 0.00 C ATOM 122 CG TRP A 10 49.491 -2.143 28.539 1.00 0.00 C ATOM 123 CD1 TRP A 10 48.628 -1.133 28.318 1.00 0.00 C ATOM 124 CD2 TRP A 10 48.796 -3.092 29.403 1.00 0.00 C ATOM 125 NE1 TRP A 10 47.475 -1.344 29.051 1.00 0.00 N ATOM 126 CE2 TRP A 10 47.544 -2.516 29.774 1.00 0.00 C ATOM 127 CE3 TRP A 10 49.114 -4.355 29.950 1.00 0.00 C ATOM 128 CZ2 TRP A 10 46.683 -3.128 30.697 1.00 0.00 C ATOM 129 CZ3 TRP A 10 48.245 -4.987 30.864 1.00 0.00 C ATOM 130 CH2 TRP A 10 47.044 -4.366 31.256 1.00 0.00 C ATOM 0 H TRP A 10 52.652 -1.141 26.765 1.00 0.00 H new ATOM 0 HA TRP A 10 51.276 -0.091 28.647 1.00 0.00 H new ATOM 0 HB2 TRP A 10 50.855 -2.051 26.932 1.00 0.00 H new ATOM 0 HB3 TRP A 10 51.328 -3.133 28.227 1.00 0.00 H new ATOM 0 HD1 TRP A 10 48.809 -0.289 27.669 1.00 0.00 H new ATOM 0 HE1 TRP A 10 46.674 -0.712 29.056 1.00 0.00 H new ATOM 0 HE3 TRP A 10 50.034 -4.843 29.665 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 45.754 -2.653 30.975 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 48.503 -5.955 31.266 1.00 0.00 H new ATOM 0 HH2 TRP A 10 46.402 -4.839 31.984 1.00 0.00 H new ATOM 141 N ARG A 11 52.737 -2.465 30.397 1.00 0.00 N ATOM 142 CA ARG A 11 53.153 -2.851 31.764 1.00 0.00 C ATOM 143 C ARG A 11 54.600 -3.377 31.835 1.00 0.00 C ATOM 144 O ARG A 11 54.986 -4.028 32.809 1.00 0.00 O ATOM 145 CB ARG A 11 52.115 -3.823 32.371 1.00 0.00 C ATOM 146 CG ARG A 11 50.717 -3.207 32.596 1.00 0.00 C ATOM 147 CD ARG A 11 50.667 -2.074 33.629 1.00 0.00 C ATOM 148 NE ARG A 11 49.305 -1.517 33.769 1.00 0.00 N ATOM 149 CZ ARG A 11 48.746 -0.543 33.071 1.00 0.00 C ATOM 150 NH1 ARG A 11 49.345 0.062 32.093 1.00 0.00 N1+ ATOM 151 NH2 ARG A 11 47.546 -0.130 33.351 1.00 0.00 N ATOM 0 H ARG A 11 52.982 -3.163 29.695 1.00 0.00 H new ATOM 0 HA ARG A 11 53.170 -1.951 32.379 1.00 0.00 H new ATOM 0 HB2 ARG A 11 52.016 -4.686 31.713 1.00 0.00 H new ATOM 0 HB3 ARG A 11 52.494 -4.191 33.325 1.00 0.00 H new ATOM 0 HG2 ARG A 11 50.346 -2.827 31.644 1.00 0.00 H new ATOM 0 HG3 ARG A 11 50.035 -3.997 32.911 1.00 0.00 H new ATOM 0 HD2 ARG A 11 51.008 -2.448 34.595 1.00 0.00 H new ATOM 0 HD3 ARG A 11 51.355 -1.282 33.333 1.00 0.00 H new ATOM 0 HE ARG A 11 48.724 -1.936 34.495 1.00 0.00 H new ATOM 0 HH11 ARG A 11 50.293 -0.208 31.830 1.00 0.00 H new ATOM 0 HH12 ARG A 11 48.868 0.808 31.586 1.00 0.00 H new ATOM 0 HH21 ARG A 11 47.025 -0.558 34.116 1.00 0.00 H new ATOM 0 HH22 ARG A 11 47.125 0.622 32.805 1.00 0.00 H new ATOM 165 N CYS A 12 55.433 -3.033 30.853 1.00 0.00 N ATOM 166 CA CYS A 12 56.894 -3.151 30.959 1.00 0.00 C ATOM 167 C CYS A 12 57.523 -1.858 31.503 1.00 0.00 C ATOM 168 O CYS A 12 57.078 -0.753 31.194 1.00 0.00 O ATOM 169 CB CYS A 12 57.514 -3.545 29.616 1.00 0.00 C ATOM 170 SG CYS A 12 57.115 -5.217 29.046 1.00 0.00 S ATOM 0 H CYS A 12 55.116 -2.663 29.957 1.00 0.00 H new ATOM 0 HA CYS A 12 57.110 -3.946 31.672 1.00 0.00 H new ATOM 0 HB2 CYS A 12 57.186 -2.832 28.859 1.00 0.00 H new ATOM 0 HB3 CYS A 12 58.597 -3.453 29.693 1.00 0.00 H new ATOM 0 HG CYS A 12 57.692 -5.435 27.902 1.00 0.00 H new