USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 75 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= 0.0955 USER MOD Single : A 5 ASN : amide:sc= 0.268 K(o=0.27,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 7.117 -14.846 3.456 1.00 0.00 N ATOM 11 CA CYS A 2 7.084 -13.407 3.223 1.00 0.00 C ATOM 12 C CYS A 2 7.166 -12.999 1.748 1.00 0.00 C ATOM 13 O CYS A 2 6.647 -11.953 1.400 1.00 0.00 O ATOM 14 CB CYS A 2 8.131 -12.684 4.081 1.00 0.00 C ATOM 15 SG CYS A 2 7.742 -10.944 4.414 1.00 0.00 S ATOM 0 HA CYS A 2 6.094 -13.081 3.541 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.234 -13.210 5.030 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.097 -12.740 3.580 1.00 0.00 H new ATOM 20 N CYS A 3 7.720 -13.807 0.847 1.00 0.00 N ATOM 21 CA CYS A 3 7.831 -13.488 -0.576 1.00 0.00 C ATOM 22 C CYS A 3 6.470 -13.117 -1.195 1.00 0.00 C ATOM 23 O CYS A 3 6.388 -12.240 -2.058 1.00 0.00 O ATOM 24 CB CYS A 3 8.444 -14.712 -1.252 1.00 0.00 C ATOM 25 SG CYS A 3 8.750 -14.557 -3.018 1.00 0.00 S ATOM 0 H CYS A 3 8.111 -14.717 1.088 1.00 0.00 H new ATOM 0 HA CYS A 3 8.460 -12.610 -0.721 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.387 -14.943 -0.757 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.783 -15.563 -1.090 1.00 0.00 H new ATOM 30 N SER A 4 5.396 -13.741 -0.713 1.00 0.00 N ATOM 31 CA SER A 4 4.004 -13.528 -1.078 1.00 0.00 C ATOM 32 C SER A 4 3.363 -12.286 -0.417 1.00 0.00 C ATOM 33 O SER A 4 2.150 -12.092 -0.527 1.00 0.00 O ATOM 34 CB SER A 4 3.273 -14.835 -0.729 1.00 0.00 C ATOM 35 OG SER A 4 3.695 -15.351 0.528 1.00 0.00 O ATOM 0 H SER A 4 5.489 -14.465 -0.001 1.00 0.00 H new ATOM 0 HA SER A 4 3.925 -13.301 -2.141 1.00 0.00 H new ATOM 0 HB2 SER A 4 2.198 -14.657 -0.707 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.458 -15.575 -1.508 1.00 0.00 H new ATOM 0 HG SER A 4 3.210 -16.181 0.720 1.00 0.00 H new ATOM 41 N ASN A 5 4.127 -11.467 0.313 1.00 0.00 N ATOM 42 CA ASN A 5 3.724 -10.179 0.866 1.00 0.00 C ATOM 43 C ASN A 5 4.371 -9.075 0.014 1.00 0.00 C ATOM 44 O ASN A 5 5.588 -9.098 -0.181 1.00 0.00 O ATOM 45 CB ASN A 5 4.181 -10.064 2.330 1.00 0.00 C ATOM 46 CG ASN A 5 4.141 -8.623 2.809 1.00 0.00 C ATOM 47 OD1 ASN A 5 5.132 -7.908 2.698 1.00 0.00 O ATOM 48 ND2 ASN A 5 3.007 -8.161 3.296 1.00 0.00 N ATOM 0 H ASN A 5 5.093 -11.701 0.544 1.00 0.00 H new ATOM 0 HA ASN A 5 2.639 -10.081 0.846 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.540 -10.678 2.963 1.00 0.00 H new ATOM 0 HB3 ASN A 5 5.194 -10.454 2.429 1.00 0.00 H new ATOM 0 HD21 ASN A 5 2.938 -7.187 3.592 1.00 0.00 H new ATOM 0 HD22 ASN A 5 2.198 -8.777 3.377 1.00 0.00 H new ATOM 55 N PRO A 6 3.618 -8.066 -0.461 1.00 0.00 N ATOM 56 CA PRO A 6 4.092 -7.118 -1.473 1.00 0.00 C ATOM 57 C PRO A 6 5.060 -6.030 -1.001 1.00 0.00 C ATOM 58 O PRO A 6 5.333 -5.073 -1.733 1.00 0.00 O ATOM 59 CB PRO A 6 2.820 -6.542 -2.099 1.00 0.00 C ATOM 60 CG PRO A 6 1.840 -6.572 -0.932 1.00 0.00 C ATOM 61 CD PRO A 6 2.189 -7.890 -0.252 1.00 0.00 C ATOM 0 HA PRO A 6 4.723 -7.650 -2.185 1.00 0.00 H new ATOM 0 HB2 PRO A 6 2.974 -5.530 -2.475 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.471 -7.144 -2.938 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.976 -5.721 -0.264 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.804 -6.550 -1.270 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.948 -7.860 0.811 1.00 0.00 H new ATOM 0 HD3 PRO A 6 1.624 -8.716 -0.683 1.00 0.00 H new ATOM 69 N ARG A 7 5.621 -6.203 0.187 1.00 0.00 N ATOM 70 CA ARG A 7 6.769 -5.461 0.694 1.00 0.00 C ATOM 71 C ARG A 7 8.020 -6.336 0.653 1.00 0.00 C ATOM 72 O ARG A 7 9.101 -5.841 0.325 1.00 0.00 O ATOM 73 CB ARG A 7 6.482 -4.909 2.100 1.00 0.00 C ATOM 74 CG ARG A 7 7.518 -3.847 2.485 1.00 0.00 C ATOM 75 CD ARG A 7 7.384 -3.377 3.938 1.00 0.00 C ATOM 76 NE ARG A 7 8.401 -2.354 4.216 1.00 0.00 N ATOM 77 CZ ARG A 7 8.755 -1.839 5.395 1.00 0.00 C ATOM 78 NH1 ARG A 7 8.200 -2.233 6.533 1.00 0.00 N ATOM 79 NH2 ARG A 7 9.698 -0.911 5.407 1.00 0.00 N ATOM 0 H ARG A 7 5.275 -6.893 0.853 1.00 0.00 H new ATOM 0 HA ARG A 7 6.953 -4.600 0.051 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.482 -4.477 2.130 1.00 0.00 H new ATOM 0 HB3 ARG A 7 6.499 -5.722 2.826 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.519 -4.251 2.331 1.00 0.00 H new ATOM 0 HG3 ARG A 7 7.415 -2.989 1.821 1.00 0.00 H new ATOM 0 HD2 ARG A 7 6.387 -2.971 4.110 1.00 0.00 H new ATOM 0 HD3 ARG A 7 7.506 -4.221 4.617 1.00 0.00 H new ATOM 0 HE ARG A 7 8.900 -1.991 3.404 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.477 -2.953 6.526 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.496 -1.817 7.416 1.00 0.00 H new ATOM 0 HH21 ARG A 7 10.130 -0.611 4.533 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.993 -0.495 6.290 1.00 0.00 H new ATOM 93 N CYS A 8 7.885 -7.640 0.885 1.00 0.00 N ATOM 94 CA CYS A 8 8.981 -8.605 0.928 1.00 0.00 C ATOM 95 C CYS A 8 9.381 -9.128 -0.456 1.00 0.00 C ATOM 96 O CYS A 8 10.251 -9.990 -0.577 1.00 0.00 O ATOM 97 CB CYS A 8 8.530 -9.770 1.809 1.00 0.00 C ATOM 98 SG CYS A 8 9.191 -9.855 3.482 1.00 0.00 S ATOM 0 H CYS A 8 6.975 -8.069 1.054 1.00 0.00 H new ATOM 0 HA CYS A 8 9.864 -8.107 1.329 1.00 0.00 H new ATOM 0 HB2 CYS A 8 7.443 -9.737 1.879 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.789 -10.697 1.298 1.00 0.00 H new ATOM 103 N ALA A 9 8.767 -8.587 -1.498 1.00 0.00 N ATOM 104 CA ALA A 9 8.782 -9.043 -2.887 1.00 0.00 C ATOM 105 C ALA A 9 10.153 -8.951 -3.588 1.00 0.00 C ATOM 106 O ALA A 9 10.240 -9.111 -4.809 1.00 0.00 O ATOM 107 CB ALA A 9 7.727 -8.229 -3.643 1.00 0.00 C ATOM 0 H ALA A 9 8.197 -7.748 -1.388 1.00 0.00 H new ATOM 0 HA ALA A 9 8.558 -10.110 -2.890 1.00 0.00 H new ATOM 0 HB1 ALA A 9 7.707 -8.540 -4.687 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.748 -8.397 -3.195 1.00 0.00 H new ATOM 0 HB3 ALA A 9 7.975 -7.169 -3.585 1.00 0.00 H new ATOM 113 N TRP A 10 11.228 -8.629 -2.869 1.00 0.00 N ATOM 114 CA TRP A 10 12.565 -8.459 -3.392 1.00 0.00 C ATOM 115 C TRP A 10 13.240 -9.791 -3.736 1.00 0.00 C ATOM 116 O TRP A 10 14.147 -9.795 -4.564 1.00 0.00 O ATOM 117 CB TRP A 10 13.366 -7.717 -2.323 1.00 0.00 C ATOM 118 CG TRP A 10 13.084 -6.255 -2.153 1.00 0.00 C ATOM 119 CD1 TRP A 10 12.011 -5.578 -2.616 1.00 0.00 C ATOM 120 CD2 TRP A 10 13.925 -5.257 -1.511 1.00 0.00 C ATOM 121 NE1 TRP A 10 12.114 -4.246 -2.277 1.00 0.00 N ATOM 122 CE2 TRP A 10 13.290 -3.985 -1.613 1.00 0.00 C ATOM 123 CE3 TRP A 10 15.182 -5.300 -0.877 1.00 0.00 C ATOM 124 CZ2 TRP A 10 13.880 -2.812 -1.121 1.00 0.00 C ATOM 125 CZ3 TRP A 10 15.791 -4.128 -0.393 1.00 0.00 C ATOM 126 CH2 TRP A 10 15.147 -2.886 -0.519 1.00 0.00 C ATOM 0 H TRP A 10 11.178 -8.475 -1.862 1.00 0.00 H new ATOM 0 HA TRP A 10 12.520 -7.899 -4.326 1.00 0.00 H new ATOM 0 HB2 TRP A 10 13.191 -8.209 -1.366 1.00 0.00 H new ATOM 0 HB3 TRP A 10 14.425 -7.833 -2.552 1.00 0.00 H new ATOM 0 HD1 TRP A 10 11.193 -6.015 -3.170 1.00 0.00 H new ATOM 0 HE1 TRP A 10 11.407 -3.543 -2.491 1.00 0.00 H new ATOM 0 HE3 TRP A 10 15.686 -6.248 -0.761 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 13.368 -1.865 -1.204 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 16.761 -4.183 0.079 1.00 0.00 H new ATOM 0 HH2 TRP A 10 15.625 -1.989 -0.154 1.00 0.00 H new ATOM 137 N ARG A 11 12.809 -10.916 -3.159 1.00 0.00 N ATOM 138 CA ARG A 11 13.434 -12.232 -3.303 1.00 0.00 C ATOM 139 C ARG A 11 12.520 -13.247 -2.619 1.00 0.00 C ATOM 140 O ARG A 11 11.560 -12.863 -1.943 1.00 0.00 O ATOM 141 CB ARG A 11 14.853 -12.241 -2.677 1.00 0.00 C ATOM 142 CG ARG A 11 15.712 -13.431 -3.131 1.00 0.00 C ATOM 143 CD ARG A 11 17.193 -13.244 -2.787 1.00 0.00 C ATOM 144 NE ARG A 11 17.969 -14.434 -3.178 1.00 0.00 N ATOM 145 CZ ARG A 11 18.351 -14.751 -4.422 1.00 0.00 C ATOM 146 NH1 ARG A 11 18.159 -13.915 -5.434 1.00 0.00 N ATOM 147 NH2 ARG A 11 18.906 -15.929 -4.664 1.00 0.00 N ATOM 0 H ARG A 11 11.986 -10.935 -2.557 1.00 0.00 H new ATOM 0 HA ARG A 11 13.556 -12.486 -4.356 1.00 0.00 H new ATOM 0 HB2 ARG A 11 15.363 -11.314 -2.938 1.00 0.00 H new ATOM 0 HB3 ARG A 11 14.763 -12.261 -1.591 1.00 0.00 H new ATOM 0 HG2 ARG A 11 15.344 -14.342 -2.660 1.00 0.00 H new ATOM 0 HG3 ARG A 11 15.605 -13.563 -4.208 1.00 0.00 H new ATOM 0 HD2 ARG A 11 17.583 -12.364 -3.299 1.00 0.00 H new ATOM 0 HD3 ARG A 11 17.304 -13.066 -1.717 1.00 0.00 H new ATOM 0 HE ARG A 11 18.240 -15.075 -2.433 1.00 0.00 H new ATOM 0 HH11 ARG A 11 17.713 -13.012 -5.272 1.00 0.00 H new ATOM 0 HH12 ARG A 11 18.457 -14.175 -6.374 1.00 0.00 H new ATOM 0 HH21 ARG A 11 19.042 -16.594 -3.903 1.00 0.00 H new ATOM 0 HH22 ARG A 11 19.197 -16.171 -5.611 1.00 0.00 H new ATOM 161 N CYS A 12 12.818 -14.531 -2.794 1.00 0.00 N ATOM 162 CA CYS A 12 11.971 -15.646 -2.436 1.00 0.00 C ATOM 163 C CYS A 12 12.872 -16.769 -1.936 1.00 0.00 C ATOM 164 O CYS A 12 14.048 -16.849 -2.294 1.00 0.00 O ATOM 165 CB CYS A 12 11.219 -16.098 -3.697 1.00 0.00 C ATOM 166 SG CYS A 12 9.454 -16.400 -3.504 1.00 0.00 S ATOM 0 H CYS A 12 13.701 -14.828 -3.210 1.00 0.00 H new ATOM 0 HA CYS A 12 11.253 -15.375 -1.662 1.00 0.00 H new ATOM 0 HB2 CYS A 12 11.355 -15.339 -4.467 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.685 -17.012 -4.065 1.00 0.00 H new