USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 56 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 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 3.103 4.618 3.499 1.00 0.00 N ATOM 11 CA CYS A 2 2.248 3.550 2.994 1.00 0.00 C ATOM 12 C CYS A 2 2.016 3.776 1.491 1.00 0.00 C ATOM 13 O CYS A 2 2.377 2.940 0.669 1.00 0.00 O ATOM 14 CB CYS A 2 0.961 3.458 3.823 1.00 0.00 C ATOM 15 SG CYS A 2 -0.093 2.011 3.520 1.00 0.00 S ATOM 0 HA CYS A 2 2.727 2.577 3.102 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.233 3.467 4.878 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.371 4.355 3.638 1.00 0.00 H new ATOM 20 N CYS A 3 1.567 4.974 1.114 1.00 0.00 N ATOM 21 CA CYS A 3 1.499 5.463 -0.264 1.00 0.00 C ATOM 22 C CYS A 3 2.877 5.651 -0.929 1.00 0.00 C ATOM 23 O CYS A 3 2.958 6.275 -1.990 1.00 0.00 O ATOM 24 CB CYS A 3 0.765 6.804 -0.245 1.00 0.00 C ATOM 25 SG CYS A 3 -1.020 6.715 0.035 1.00 0.00 S ATOM 0 H CYS A 3 1.226 5.659 1.789 1.00 0.00 H new ATOM 0 HA CYS A 3 0.978 4.710 -0.855 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.206 7.428 0.532 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.941 7.307 -1.196 1.00 0.00 H new ATOM 0 HG CYS A 3 -1.520 7.915 0.030 1.00 0.00 H new ATOM 30 N SER A 4 3.971 5.193 -0.326 1.00 0.00 N ATOM 31 CA SER A 4 5.316 5.248 -0.893 1.00 0.00 C ATOM 32 C SER A 4 5.902 3.849 -1.110 1.00 0.00 C ATOM 33 O SER A 4 6.960 3.742 -1.729 1.00 0.00 O ATOM 34 CB SER A 4 6.254 6.046 0.022 1.00 0.00 C ATOM 35 OG SER A 4 5.649 7.197 0.586 1.00 0.00 O ATOM 0 H SER A 4 3.946 4.761 0.598 1.00 0.00 H new ATOM 0 HA SER A 4 5.232 5.742 -1.861 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.603 5.398 0.826 1.00 0.00 H new ATOM 0 HB3 SER A 4 7.133 6.349 -0.547 1.00 0.00 H new ATOM 0 HG SER A 4 6.296 7.659 1.158 1.00 0.00 H new ATOM 41 N ASP A 5 5.269 2.778 -0.617 1.00 0.00 N ATOM 42 CA ASP A 5 5.896 1.461 -0.578 1.00 0.00 C ATOM 43 C ASP A 5 4.961 0.498 -1.307 1.00 0.00 C ATOM 44 O ASP A 5 3.772 0.473 -0.993 1.00 0.00 O ATOM 45 CB ASP A 5 6.094 1.004 0.870 1.00 0.00 C ATOM 46 CG ASP A 5 6.681 -0.405 0.900 1.00 0.00 C ATOM 47 OD1 ASP A 5 5.953 -1.411 0.796 1.00 0.00 O ATOM 48 OD2 ASP A 5 7.925 -0.512 1.007 1.00 0.00 O ATOM 0 H ASP A 5 4.322 2.803 -0.240 1.00 0.00 H new ATOM 0 HA ASP A 5 6.877 1.489 -1.053 1.00 0.00 H new ATOM 0 HB2 ASP A 5 6.758 1.694 1.390 1.00 0.00 H new ATOM 0 HB3 ASP A 5 5.141 1.021 1.398 1.00 0.00 H new ATOM 53 N PRO A 6 5.442 -0.314 -2.259 1.00 0.00 N ATOM 54 CA PRO A 6 4.577 -1.116 -3.112 1.00 0.00 C ATOM 55 C PRO A 6 3.799 -2.206 -2.375 1.00 0.00 C ATOM 56 O PRO A 6 2.848 -2.754 -2.942 1.00 0.00 O ATOM 57 CB PRO A 6 5.496 -1.705 -4.186 1.00 0.00 C ATOM 58 CG PRO A 6 6.863 -1.719 -3.518 1.00 0.00 C ATOM 59 CD PRO A 6 6.825 -0.463 -2.658 1.00 0.00 C ATOM 0 HA PRO A 6 3.791 -0.489 -3.533 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.182 -2.707 -4.477 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.498 -1.096 -5.090 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.012 -2.617 -2.918 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.671 -1.686 -4.248 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.476 -0.561 -1.790 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.169 0.407 -3.217 1.00 0.00 H new ATOM 67 N ARG A 7 4.178 -2.543 -1.140 1.00 0.00 N ATOM 68 CA ARG A 7 3.473 -3.475 -0.277 1.00 0.00 C ATOM 69 C ARG A 7 2.374 -2.797 0.534 1.00 0.00 C ATOM 70 O ARG A 7 1.635 -3.481 1.238 1.00 0.00 O ATOM 71 CB ARG A 7 4.486 -4.142 0.652 1.00 0.00 C ATOM 72 CG ARG A 7 4.123 -5.588 1.002 1.00 0.00 C ATOM 73 CD ARG A 7 5.151 -6.586 0.457 1.00 0.00 C ATOM 74 NE ARG A 7 5.307 -6.486 -1.004 1.00 0.00 N ATOM 75 CZ ARG A 7 6.205 -7.132 -1.752 1.00 0.00 C ATOM 76 NH1 ARG A 7 7.043 -8.006 -1.215 1.00 0.00 N ATOM 77 NH2 ARG A 7 6.253 -6.882 -3.052 1.00 0.00 N ATOM 0 H ARG A 7 5.015 -2.157 -0.704 1.00 0.00 H new ATOM 0 HA ARG A 7 2.982 -4.220 -0.903 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.468 -4.125 0.180 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.564 -3.561 1.571 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.055 -5.693 2.085 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.139 -5.823 0.596 1.00 0.00 H new ATOM 0 HD2 ARG A 7 6.114 -6.410 0.936 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.845 -7.599 0.719 1.00 0.00 H new ATOM 0 HE ARG A 7 4.666 -5.861 -1.493 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.009 -8.196 -0.213 1.00 0.00 H new ATOM 0 HH12 ARG A 7 7.722 -8.489 -1.803 1.00 0.00 H new ATOM 0 HH21 ARG A 7 5.611 -6.206 -3.465 1.00 0.00 H new ATOM 0 HH22 ARG A 7 6.932 -7.366 -3.640 1.00 0.00 H new ATOM 91 N CYS A 8 2.269 -1.476 0.459 1.00 0.00 N ATOM 92 CA CYS A 8 1.290 -0.653 1.156 1.00 0.00 C ATOM 93 C CYS A 8 0.559 0.314 0.227 1.00 0.00 C ATOM 94 O CYS A 8 -0.232 1.150 0.663 1.00 0.00 O ATOM 95 CB CYS A 8 1.997 0.036 2.333 1.00 0.00 C ATOM 96 SG CYS A 8 1.058 0.347 3.856 1.00 0.00 S ATOM 0 H CYS A 8 2.898 -0.921 -0.121 1.00 0.00 H new ATOM 0 HA CYS A 8 0.492 -1.284 1.547 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.864 -0.569 2.598 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.374 0.994 1.976 1.00 0.00 H new ATOM 101 N ALA A 9 0.772 0.159 -1.066 1.00 0.00 N ATOM 102 CA ALA A 9 0.299 1.080 -2.082 1.00 0.00 C ATOM 103 C ALA A 9 -1.171 0.845 -2.435 1.00 0.00 C ATOM 104 O ALA A 9 -1.809 1.761 -2.958 1.00 0.00 O ATOM 105 CB ALA A 9 1.172 0.958 -3.330 1.00 0.00 C ATOM 0 H ALA A 9 1.292 -0.631 -1.448 1.00 0.00 H new ATOM 0 HA ALA A 9 0.373 2.090 -1.678 1.00 0.00 H new ATOM 0 HB1 ALA A 9 0.815 1.650 -4.093 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.205 1.198 -3.076 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.119 -0.061 -3.713 1.00 0.00 H new ATOM 111 N TRP A 10 -1.732 -0.352 -2.218 1.00 0.00 N ATOM 112 CA TRP A 10 -3.133 -0.578 -2.522 1.00 0.00 C ATOM 113 C TRP A 10 -3.999 0.272 -1.588 1.00 0.00 C ATOM 114 O TRP A 10 -3.575 0.611 -0.477 1.00 0.00 O ATOM 115 CB TRP A 10 -3.466 -2.065 -2.495 1.00 0.00 C ATOM 116 CG TRP A 10 -4.259 -2.600 -1.344 1.00 0.00 C ATOM 117 CD1 TRP A 10 -3.832 -2.779 -0.074 1.00 0.00 C ATOM 118 CD2 TRP A 10 -5.651 -3.029 -1.364 1.00 0.00 C ATOM 119 NE1 TRP A 10 -4.864 -3.294 0.689 1.00 0.00 N ATOM 120 CE2 TRP A 10 -6.005 -3.488 -0.063 1.00 0.00 C ATOM 121 CE3 TRP A 10 -6.653 -3.069 -2.359 1.00 0.00 C ATOM 122 CZ2 TRP A 10 -7.282 -3.994 0.224 1.00 0.00 C ATOM 123 CZ3 TRP A 10 -7.943 -3.555 -2.073 1.00 0.00 C ATOM 124 CH2 TRP A 10 -8.255 -4.025 -0.787 1.00 0.00 C ATOM 0 H TRP A 10 -1.239 -1.161 -1.839 1.00 0.00 H new ATOM 0 HA TRP A 10 -3.353 -0.256 -3.540 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -4.011 -2.299 -3.410 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -2.526 -2.616 -2.534 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.840 -2.555 0.288 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -4.791 -3.504 1.684 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.426 -2.721 -3.356 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -7.514 -4.357 1.214 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -8.697 -3.566 -2.847 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -9.242 -4.410 -0.576 1.00 0.00 H new