USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 63 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 Set 1.1: A 4 ASN : amide:sc= -0.0575 X(o=-1.4,f=-1.8) USER MOD Set 1.2: A 7 CYS SG : rot 180:sc= -1.39 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N ASN A 4 -3.691 -0.649 1.114 1.00 0.00 N ATOM 43 CA ASN A 4 -4.244 -1.988 1.001 1.00 0.00 C ATOM 44 C ASN A 4 -3.169 -3.011 1.373 1.00 0.00 C ATOM 45 O ASN A 4 -1.978 -2.764 1.184 1.00 0.00 O ATOM 46 CB ASN A 4 -4.696 -2.278 -0.431 1.00 0.00 C ATOM 47 CG ASN A 4 -5.246 -1.016 -1.099 1.00 0.00 C ATOM 48 OD1 ASN A 4 -5.934 -0.211 -0.492 1.00 0.00 O ATOM 49 ND2 ASN A 4 -4.905 -0.889 -2.378 1.00 0.00 N ATOM 0 HA ASN A 4 -5.101 -2.057 1.671 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -3.857 -2.664 -1.010 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -5.462 -3.053 -0.424 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -5.222 -0.080 -2.912 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -4.326 -1.600 -2.825 1.00 0.00 H new ATOM 56 N PRO A 5 -3.638 -4.169 1.910 1.00 0.00 N ATOM 57 CA PRO A 5 -2.730 -5.231 2.310 1.00 0.00 C ATOM 58 C PRO A 5 -2.186 -5.976 1.089 1.00 0.00 C ATOM 59 O PRO A 5 -1.089 -6.530 1.135 1.00 0.00 O ATOM 60 CB PRO A 5 -3.549 -6.120 3.233 1.00 0.00 C ATOM 61 CG PRO A 5 -5.004 -5.790 2.949 1.00 0.00 C ATOM 62 CD PRO A 5 -5.041 -4.498 2.147 1.00 0.00 C ATOM 0 HA PRO A 5 -1.843 -4.857 2.822 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.344 -7.174 3.043 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.302 -5.930 4.278 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.477 -6.599 2.392 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.559 -5.677 3.880 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.581 -4.629 1.209 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.546 -3.704 2.697 1.00 0.00 H new ATOM 70 N ALA A 6 -2.978 -5.966 0.028 1.00 0.00 N ATOM 71 CA ALA A 6 -2.590 -6.634 -1.203 1.00 0.00 C ATOM 72 C ALA A 6 -1.391 -5.908 -1.816 1.00 0.00 C ATOM 73 O ALA A 6 -0.736 -6.433 -2.714 1.00 0.00 O ATOM 74 CB ALA A 6 -3.787 -6.689 -2.154 1.00 0.00 C ATOM 0 H ALA A 6 -3.888 -5.506 -0.005 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.286 -7.661 -1.002 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.496 -7.190 -3.077 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.601 -7.240 -1.683 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.119 -5.676 -2.380 1.00 0.00 H new ATOM 80 N CYS A 7 -1.142 -4.710 -1.306 1.00 0.00 N ATOM 81 CA CYS A 7 -0.033 -3.906 -1.792 1.00 0.00 C ATOM 82 C CYS A 7 1.254 -4.422 -1.145 1.00 0.00 C ATOM 83 O CYS A 7 2.339 -4.273 -1.707 1.00 0.00 O ATOM 84 CB CYS A 7 -0.252 -2.417 -1.519 1.00 0.00 C ATOM 85 SG CYS A 7 -1.783 -1.721 -2.239 1.00 0.00 S ATOM 0 H CYS A 7 -1.689 -4.277 -0.562 1.00 0.00 H new ATOM 0 HA CYS A 7 0.042 -4.002 -2.875 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.270 -2.259 -0.441 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.601 -1.861 -1.909 1.00 0.00 H new ATOM 0 HG CYS A 7 -1.866 -0.458 -1.944 1.00 0.00 H new ATOM 90 N GLY A 8 1.093 -5.019 0.027 1.00 0.00 N ATOM 91 CA GLY A 8 2.227 -5.558 0.756 1.00 0.00 C ATOM 92 C GLY A 8 3.368 -4.540 0.825 1.00 0.00 C ATOM 93 O GLY A 8 3.300 -3.578 1.589 1.00 0.00 O ATOM 0 H GLY A 8 0.192 -5.141 0.490 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.918 -5.833 1.765 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.576 -6.469 0.270 1.00 0.00 H new ATOM 97 N PRO A 9 4.415 -4.792 -0.005 1.00 0.00 N ATOM 98 CA PRO A 9 5.568 -3.909 -0.045 1.00 0.00 C ATOM 99 C PRO A 9 5.242 -2.615 -0.793 1.00 0.00 C ATOM 100 O PRO A 9 6.121 -1.783 -1.014 1.00 0.00 O ATOM 101 CB PRO A 9 6.665 -4.722 -0.713 1.00 0.00 C ATOM 102 CG PRO A 9 5.958 -5.855 -1.439 1.00 0.00 C ATOM 103 CD PRO A 9 4.530 -5.920 -0.923 1.00 0.00 C ATOM 0 HA PRO A 9 5.882 -3.582 0.946 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.237 -4.109 -1.409 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.369 -5.109 0.024 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.967 -5.683 -2.515 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.471 -6.800 -1.262 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.811 -5.842 -1.738 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.335 -6.865 -0.416 1.00 0.00 H new ATOM 111 N LYS A 10 3.977 -2.485 -1.163 1.00 0.00 N ATOM 112 CA LYS A 10 3.523 -1.307 -1.882 1.00 0.00 C ATOM 113 C LYS A 10 2.560 -0.514 -0.997 1.00 0.00 C ATOM 114 O LYS A 10 2.062 0.536 -1.401 1.00 0.00 O ATOM 115 CB LYS A 10 2.931 -1.701 -3.237 1.00 0.00 C ATOM 116 CG LYS A 10 2.487 -0.465 -4.022 1.00 0.00 C ATOM 117 CD LYS A 10 0.975 -0.477 -4.254 1.00 0.00 C ATOM 118 CE LYS A 10 0.626 0.098 -5.628 1.00 0.00 C ATOM 119 NZ LYS A 10 0.665 1.578 -5.595 1.00 0.00 N ATOM 0 H LYS A 10 3.251 -3.177 -0.978 1.00 0.00 H new ATOM 0 HA LYS A 10 4.364 -0.650 -2.107 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.671 -2.256 -3.814 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.080 -2.366 -3.087 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.768 0.436 -3.477 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.005 -0.433 -4.980 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.600 -1.498 -4.177 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.480 0.104 -3.476 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.329 -0.274 -6.374 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.366 -0.239 -5.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.426 1.953 -6.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.023 1.928 -4.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.619 1.894 -5.329 1.00 0.00 H new ATOM 133 N TYR A 11 2.326 -1.045 0.194 1.00 0.00 N ATOM 134 CA TYR A 11 1.432 -0.401 1.139 1.00 0.00 C ATOM 135 C TYR A 11 2.073 0.856 1.731 1.00 0.00 C ATOM 136 O TYR A 11 3.109 0.777 2.391 1.00 0.00 O ATOM 137 CB TYR A 11 1.199 -1.415 2.260 1.00 0.00 C ATOM 138 CG TYR A 11 0.335 -0.889 3.407 1.00 0.00 C ATOM 139 CD1 TYR A 11 -1.019 -0.699 3.222 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.910 -0.604 4.629 1.00 0.00 C ATOM 141 CE1 TYR A 11 -1.832 -0.203 4.302 1.00 0.00 C ATOM 142 CE2 TYR A 11 0.098 -0.107 5.710 1.00 0.00 C ATOM 143 CZ TYR A 11 -1.233 0.069 5.493 1.00 0.00 C ATOM 144 OH TYR A 11 -2.001 0.537 6.513 1.00 0.00 O ATOM 0 H TYR A 11 2.741 -1.916 0.526 1.00 0.00 H new ATOM 0 HA TYR A 11 0.506 -0.102 0.647 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.726 -2.303 1.840 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.164 -1.727 2.660 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.470 -0.923 2.266 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.970 -0.754 4.775 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.893 -0.050 4.170 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.536 0.121 6.671 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.440 0.686 7.303 1.00 0.00 H new ATOM 154 N SER A 12 1.431 1.987 1.474 1.00 0.00 N ATOM 155 CA SER A 12 1.926 3.258 1.974 1.00 0.00 C ATOM 156 C SER A 12 0.753 4.158 2.368 1.00 0.00 C ATOM 157 O SER A 12 0.396 5.076 1.631 1.00 0.00 O ATOM 158 CB SER A 12 2.803 3.955 0.932 1.00 0.00 C ATOM 159 OG SER A 12 4.070 4.329 1.465 1.00 0.00 O ATOM 0 H SER A 12 0.573 2.049 0.926 1.00 0.00 H new ATOM 0 HA SER A 12 2.539 3.064 2.855 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.950 3.292 0.080 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.290 4.842 0.561 1.00 0.00 H new ATOM 0 HG SER A 12 4.601 4.769 0.769 1.00 0.00 H new ATOM 165 N CYS A 13 0.186 3.863 3.528 1.00 0.00 N ATOM 166 CA CYS A 13 -0.939 4.634 4.029 1.00 0.00 C ATOM 167 C CYS A 13 -0.884 4.628 5.559 1.00 0.00 C ATOM 168 O CYS A 13 -1.025 5.672 6.192 1.00 0.00 O ATOM 169 CB CYS A 13 -2.272 4.096 3.504 1.00 0.00 C ATOM 170 SG CYS A 13 -3.750 4.719 4.383 1.00 0.00 S ATOM 0 H CYS A 13 0.485 3.100 4.136 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.869 5.660 3.668 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.360 4.351 2.448 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.260 3.008 3.569 1.00 0.00 H new ATOM 0 HG CYS A 13 -4.819 4.201 3.855 1.00 0.00 H new