USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 94 hydrogens (2 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+ 153:sc=0.000641 (180deg=0) USER MOD Single : A 5 HIS :FLIP no HD1:sc= 0 F(o=-0.66,f=0) USER MOD Single : A 10 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.089) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 114:sc= 1.28 USER MOD Single : A 13 SER OG : rot -150:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.894 1.504 -1.075 1.00 0.00 N ATOM 2 CA GLY A 1 -6.743 2.273 -0.551 1.00 0.00 C ATOM 3 C GLY A 1 -5.528 1.944 -1.349 1.00 0.00 C ATOM 4 O GLY A 1 -5.186 0.775 -1.541 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.587 1.354 -0.314 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.341 2.033 -1.851 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.564 0.583 -1.429 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.950 3.342 -0.605 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.578 2.033 0.499 1.00 0.00 H new ATOM 10 N ARG A 2 -4.817 2.974 -1.847 1.00 0.00 N ATOM 11 CA ARG A 2 -3.620 2.781 -2.616 1.00 0.00 C ATOM 12 C ARG A 2 -2.560 3.495 -1.854 1.00 0.00 C ATOM 13 O ARG A 2 -2.752 4.636 -1.445 1.00 0.00 O ATOM 14 CB ARG A 2 -3.684 3.372 -4.040 1.00 0.00 C ATOM 15 CG ARG A 2 -4.768 2.705 -4.905 1.00 0.00 C ATOM 16 CD ARG A 2 -4.759 3.165 -6.370 1.00 0.00 C ATOM 17 NE ARG A 2 -4.999 4.644 -6.423 1.00 0.00 N ATOM 18 CZ ARG A 2 -4.934 5.357 -7.589 1.00 0.00 C ATOM 19 NH1 ARG A 2 -4.691 4.735 -8.780 1.00 0.00 N ATOM 20 NH2 ARG A 2 -5.114 6.710 -7.558 1.00 0.00 N ATOM 0 H ARG A 2 -5.074 3.952 -1.716 1.00 0.00 H new ATOM 0 HA ARG A 2 -3.446 1.713 -2.750 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.881 4.442 -3.978 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.714 3.254 -4.523 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.632 1.624 -4.872 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.746 2.917 -4.473 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.803 2.923 -6.834 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.529 2.639 -6.934 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.219 5.137 -5.558 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.555 3.725 -8.809 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.646 5.281 -9.640 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -5.295 7.180 -6.671 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.067 7.251 -8.422 1.00 0.00 H new ATOM 34 N CYS A 3 -1.412 2.834 -1.645 1.00 0.00 N ATOM 35 CA CYS A 3 -0.210 3.449 -1.191 1.00 0.00 C ATOM 36 C CYS A 3 0.682 2.553 -1.973 1.00 0.00 C ATOM 37 O CYS A 3 0.411 1.351 -2.008 1.00 0.00 O ATOM 38 CB CYS A 3 0.047 3.324 0.334 1.00 0.00 C ATOM 39 SG CYS A 3 1.682 3.940 0.852 1.00 0.00 S ATOM 0 H CYS A 3 -1.318 1.830 -1.799 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.134 4.528 -1.325 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.726 3.874 0.870 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.047 2.278 0.625 1.00 0.00 H new ATOM 44 N CYS A 4 1.688 3.112 -2.669 1.00 0.00 N ATOM 45 CA CYS A 4 2.490 2.366 -3.602 1.00 0.00 C ATOM 46 C CYS A 4 3.859 2.951 -3.508 1.00 0.00 C ATOM 47 O CYS A 4 4.497 3.295 -4.498 1.00 0.00 O ATOM 48 CB CYS A 4 1.970 2.414 -5.058 1.00 0.00 C ATOM 49 SG CYS A 4 0.559 1.280 -5.255 1.00 0.00 S ATOM 0 H CYS A 4 1.952 4.094 -2.587 1.00 0.00 H new ATOM 0 HA CYS A 4 2.463 1.307 -3.344 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.668 3.430 -5.311 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.768 2.137 -5.747 1.00 0.00 H new ATOM 54 N HIS A 5 4.357 3.046 -2.270 1.00 0.00 N ATOM 55 CA HIS A 5 5.742 3.220 -1.983 1.00 0.00 C ATOM 56 C HIS A 5 5.708 2.516 -0.662 1.00 0.00 C ATOM 57 O HIS A 5 4.639 2.555 -0.044 1.00 0.00 O ATOM 58 CB HIS A 5 6.199 4.692 -1.830 1.00 0.00 C ATOM 59 CG HIS A 5 5.183 5.580 -1.161 1.00 0.00 C ATOM 60 ND1 HIS A 5 4.891 5.736 0.150 1.00 0.00 N flip ATOM 61 CD2 HIS A 5 4.323 6.384 -1.862 1.00 0.00 C flip ATOM 62 CE1 HIS A 5 3.862 6.634 0.233 1.00 0.00 C flip ATOM 63 NE2 HIS A 5 3.537 7.009 -0.997 1.00 0.00 N flip ATOM 0 H HIS A 5 3.774 3.000 -1.435 1.00 0.00 H new ATOM 0 HA HIS A 5 6.431 2.867 -2.751 1.00 0.00 H new ATOM 0 HB2 HIS A 5 7.124 4.717 -1.254 1.00 0.00 H new ATOM 0 HB3 HIS A 5 6.427 5.096 -2.816 1.00 0.00 H new ATOM 0 HD2 HIS A 5 4.291 6.490 -2.936 1.00 0.00 H new ATOM 0 HE1 HIS A 5 3.395 6.978 1.144 1.00 0.00 H new ATOM 0 HE2 HIS A 5 2.800 7.672 -1.238 1.00 0.00 H new ATOM 71 N PRO A 6 6.742 1.842 -0.179 1.00 0.00 N ATOM 72 CA PRO A 6 6.616 0.920 0.941 1.00 0.00 C ATOM 73 C PRO A 6 6.725 1.645 2.260 1.00 0.00 C ATOM 74 O PRO A 6 6.887 0.987 3.284 1.00 0.00 O ATOM 75 CB PRO A 6 7.798 -0.045 0.760 1.00 0.00 C ATOM 76 CG PRO A 6 8.856 0.780 0.021 1.00 0.00 C ATOM 77 CD PRO A 6 8.003 1.651 -0.903 1.00 0.00 C ATOM 0 HA PRO A 6 5.650 0.415 0.954 1.00 0.00 H new ATOM 0 HB2 PRO A 6 8.171 -0.400 1.721 1.00 0.00 H new ATOM 0 HB3 PRO A 6 7.508 -0.925 0.186 1.00 0.00 H new ATOM 0 HG2 PRO A 6 9.456 1.380 0.706 1.00 0.00 H new ATOM 0 HG3 PRO A 6 9.547 0.149 -0.538 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.490 2.605 -1.108 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.838 1.164 -1.864 1.00 0.00 H new ATOM 85 N ALA A 7 6.595 2.992 2.290 1.00 0.00 N ATOM 86 CA ALA A 7 6.678 3.761 3.514 1.00 0.00 C ATOM 87 C ALA A 7 5.454 3.530 4.359 1.00 0.00 C ATOM 88 O ALA A 7 5.431 3.848 5.541 1.00 0.00 O ATOM 89 CB ALA A 7 6.801 5.280 3.280 1.00 0.00 C ATOM 0 H ALA A 7 6.430 3.558 1.458 1.00 0.00 H new ATOM 0 HA ALA A 7 7.584 3.417 4.013 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.859 5.793 4.240 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.702 5.487 2.703 1.00 0.00 H new ATOM 0 HB3 ALA A 7 5.929 5.635 2.731 1.00 0.00 H new ATOM 95 N CYS A 8 4.401 2.943 3.761 1.00 0.00 N ATOM 96 CA CYS A 8 3.201 2.565 4.466 1.00 0.00 C ATOM 97 C CYS A 8 3.400 1.248 5.185 1.00 0.00 C ATOM 98 O CYS A 8 2.588 0.875 6.028 1.00 0.00 O ATOM 99 CB CYS A 8 1.995 2.466 3.508 1.00 0.00 C ATOM 100 SG CYS A 8 1.522 4.103 2.867 1.00 0.00 S ATOM 0 H CYS A 8 4.377 2.723 2.765 1.00 0.00 H new ATOM 0 HA CYS A 8 2.990 3.343 5.200 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.242 1.805 2.677 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.149 2.019 4.030 1.00 0.00 H new ATOM 105 N GLY A 9 4.504 0.518 4.908 1.00 0.00 N ATOM 106 CA GLY A 9 4.890 -0.634 5.685 1.00 0.00 C ATOM 107 C GLY A 9 4.664 -1.818 4.818 1.00 0.00 C ATOM 108 O GLY A 9 4.774 -1.723 3.599 1.00 0.00 O ATOM 0 H GLY A 9 5.137 0.728 4.137 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.935 -0.567 5.986 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.299 -0.703 6.598 1.00 0.00 H new ATOM 112 N LYS A 10 4.298 -2.974 5.419 1.00 0.00 N ATOM 113 CA LYS A 10 3.981 -4.172 4.672 1.00 0.00 C ATOM 114 C LYS A 10 2.489 -4.255 4.543 1.00 0.00 C ATOM 115 O LYS A 10 1.914 -5.337 4.445 1.00 0.00 O ATOM 116 CB LYS A 10 4.500 -5.466 5.341 1.00 0.00 C ATOM 117 CG LYS A 10 6.033 -5.504 5.431 1.00 0.00 C ATOM 118 CD LYS A 10 6.570 -6.877 5.865 1.00 0.00 C ATOM 119 CE LYS A 10 8.104 -6.956 5.934 1.00 0.00 C ATOM 120 NZ LYS A 10 8.726 -6.667 4.619 1.00 0.00 N ATOM 0 H LYS A 10 4.220 -3.083 6.430 1.00 0.00 H new ATOM 0 HA LYS A 10 4.475 -4.100 3.703 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.078 -5.549 6.342 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.150 -6.330 4.775 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.456 -5.244 4.461 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.370 -4.747 6.139 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.159 -7.123 6.844 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.209 -7.634 5.169 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.472 -6.246 6.675 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.403 -7.950 6.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.744 -6.877 4.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.282 -7.258 3.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.589 -5.663 4.383 1.00 0.00 H new ATOM 134 N TYR A 11 1.835 -3.078 4.532 1.00 0.00 N ATOM 135 CA TYR A 11 0.419 -2.934 4.373 1.00 0.00 C ATOM 136 C TYR A 11 0.384 -1.778 3.431 1.00 0.00 C ATOM 137 O TYR A 11 0.400 -0.621 3.847 1.00 0.00 O ATOM 138 CB TYR A 11 -0.336 -2.577 5.690 1.00 0.00 C ATOM 139 CG TYR A 11 0.180 -3.420 6.827 1.00 0.00 C ATOM 140 CD1 TYR A 11 -0.138 -4.785 6.932 1.00 0.00 C ATOM 141 CD2 TYR A 11 1.077 -2.858 7.756 1.00 0.00 C ATOM 142 CE1 TYR A 11 0.453 -5.582 7.922 1.00 0.00 C ATOM 143 CE2 TYR A 11 1.665 -3.649 8.748 1.00 0.00 C ATOM 144 CZ TYR A 11 1.363 -5.014 8.827 1.00 0.00 C ATOM 145 OH TYR A 11 1.997 -5.801 9.809 1.00 0.00 O ATOM 0 H TYR A 11 2.316 -2.185 4.639 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.069 -3.851 4.044 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.202 -1.520 5.920 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.406 -2.742 5.561 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.845 -5.224 6.243 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.313 -1.806 7.702 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.208 -6.632 7.988 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.353 -3.207 9.454 1.00 0.00 H new ATOM 0 HH TYR A 11 2.594 -5.238 10.344 1.00 0.00 H new ATOM 155 N TYR A 12 0.418 -2.051 2.118 1.00 0.00 N ATOM 156 CA TYR A 12 0.445 -1.031 1.122 1.00 0.00 C ATOM 157 C TYR A 12 0.016 -1.854 -0.047 1.00 0.00 C ATOM 158 O TYR A 12 -0.115 -3.070 0.113 1.00 0.00 O ATOM 159 CB TYR A 12 1.813 -0.290 0.964 1.00 0.00 C ATOM 160 CG TYR A 12 2.896 -1.017 0.218 1.00 0.00 C ATOM 161 CD1 TYR A 12 3.469 -2.207 0.697 1.00 0.00 C ATOM 162 CD2 TYR A 12 3.356 -0.475 -0.989 1.00 0.00 C ATOM 163 CE1 TYR A 12 4.445 -2.876 -0.054 1.00 0.00 C ATOM 164 CE2 TYR A 12 4.325 -1.135 -1.742 1.00 0.00 C ATOM 165 CZ TYR A 12 4.851 -2.352 -1.289 1.00 0.00 C ATOM 166 OH TYR A 12 5.690 -3.088 -2.147 1.00 0.00 O ATOM 0 H TYR A 12 0.427 -2.999 1.741 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.179 -0.161 1.326 1.00 0.00 H new ATOM 0 HB2 TYR A 12 1.629 0.658 0.458 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.187 -0.052 1.960 1.00 0.00 H new ATOM 0 HD1 TYR A 12 3.156 -2.609 1.649 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.955 0.465 -1.340 1.00 0.00 H new ATOM 0 HE1 TYR A 12 4.882 -3.791 0.317 1.00 0.00 H new ATOM 0 HE2 TYR A 12 4.670 -0.709 -2.673 1.00 0.00 H new ATOM 0 HH TYR A 12 5.200 -3.322 -2.963 1.00 0.00 H new ATOM 176 N SER A 13 -0.249 -1.227 -1.209 1.00 0.00 N ATOM 177 CA SER A 13 -1.123 -1.820 -2.196 1.00 0.00 C ATOM 178 C SER A 13 -0.413 -2.013 -3.497 1.00 0.00 C ATOM 179 O SER A 13 -1.042 -2.196 -4.535 1.00 0.00 O ATOM 180 CB SER A 13 -2.365 -0.934 -2.462 1.00 0.00 C ATOM 181 OG SER A 13 -2.864 -0.395 -1.238 1.00 0.00 O ATOM 0 H SER A 13 0.134 -0.318 -1.471 1.00 0.00 H new ATOM 0 HA SER A 13 -1.436 -2.782 -1.791 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.103 -0.124 -3.143 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.141 -1.523 -2.951 1.00 0.00 H new ATOM 0 HG SER A 13 -3.832 -0.259 -1.311 1.00 0.00 H new ATOM 187 N CYS A 14 0.925 -2.004 -3.462 1.00 0.00 N ATOM 188 CA CYS A 14 1.728 -2.366 -4.608 1.00 0.00 C ATOM 189 C CYS A 14 2.819 -3.289 -4.046 1.00 0.00 C ATOM 190 O CYS A 14 4.021 -3.025 -4.184 1.00 0.00 O ATOM 191 CB CYS A 14 2.420 -1.182 -5.334 1.00 0.00 C ATOM 192 SG CYS A 14 1.313 -0.210 -6.412 1.00 0.00 S ATOM 0 H CYS A 14 1.467 -1.745 -2.638 1.00 0.00 H new ATOM 0 HA CYS A 14 1.076 -2.814 -5.358 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.855 -0.518 -4.587 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.243 -1.570 -5.934 1.00 0.00 H new HETATM 197 N NH2 A 15 2.383 -4.382 -3.359 1.00 0.00 N TER 200 NH2 A 15