USER MOD reduce.3.24.130724 H: found=0, std=0, add=58, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 58 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 ASN : amide:sc= 0.053 K(o=0.053,f=-1.6!) USER MOD Single : A 10 HIS : no HD1:sc=-0.00101 X(o=-0.001,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N CYS A 3 -3.742 0.422 4.893 1.00 0.00 N ATOM 29 CA CYS A 3 -3.042 -0.895 5.080 1.00 0.00 C ATOM 30 C CYS A 3 -3.873 -1.962 4.373 1.00 0.00 C ATOM 31 O CYS A 3 -4.271 -2.954 4.950 1.00 0.00 O ATOM 32 CB CYS A 3 -2.918 -1.225 6.586 1.00 0.00 C ATOM 33 SG CYS A 3 -1.625 -0.416 7.556 1.00 0.00 S ATOM 0 HA CYS A 3 -2.036 -0.856 4.662 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.875 -0.992 7.054 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.772 -2.301 6.676 1.00 0.00 H new ATOM 38 N ASN A 4 -4.112 -1.679 3.120 1.00 0.00 N ATOM 39 CA ASN A 4 -4.914 -2.582 2.268 1.00 0.00 C ATOM 40 C ASN A 4 -4.107 -3.515 1.334 1.00 0.00 C ATOM 41 O ASN A 4 -3.480 -3.036 0.410 1.00 0.00 O ATOM 42 CB ASN A 4 -5.849 -1.731 1.436 1.00 0.00 C ATOM 43 CG ASN A 4 -5.109 -0.516 0.846 1.00 0.00 C ATOM 44 OD1 ASN A 4 -4.869 0.472 1.512 1.00 0.00 O ATOM 45 ND2 ASN A 4 -4.729 -0.550 -0.402 1.00 0.00 N ATOM 0 H ASN A 4 -3.774 -0.840 2.648 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.440 -3.253 2.947 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -6.272 -2.330 0.630 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -6.682 -1.391 2.051 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -4.237 0.246 -0.807 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -4.924 -1.373 -0.972 1.00 0.00 H new ATOM 52 N PRO A 5 -4.141 -4.806 1.570 1.00 0.00 N ATOM 53 CA PRO A 5 -4.942 -5.472 2.631 1.00 0.00 C ATOM 54 C PRO A 5 -4.202 -5.476 3.987 1.00 0.00 C ATOM 55 O PRO A 5 -4.804 -5.782 4.999 1.00 0.00 O ATOM 56 CB PRO A 5 -5.192 -6.866 2.099 1.00 0.00 C ATOM 57 CG PRO A 5 -4.033 -7.155 1.118 1.00 0.00 C ATOM 58 CD PRO A 5 -3.364 -5.803 0.777 1.00 0.00 C ATOM 0 HA PRO A 5 -5.877 -4.950 2.836 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -5.211 -7.596 2.908 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -6.156 -6.925 1.594 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.311 -7.837 1.568 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -4.407 -7.636 0.214 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -2.310 -5.798 1.053 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -3.415 -5.591 -0.291 1.00 0.00 H new ATOM 66 N ALA A 6 -2.929 -5.138 3.976 1.00 0.00 N ATOM 67 CA ALA A 6 -2.126 -5.116 5.246 1.00 0.00 C ATOM 68 C ALA A 6 -0.800 -4.331 5.093 1.00 0.00 C ATOM 69 O ALA A 6 0.266 -4.846 5.372 1.00 0.00 O ATOM 70 CB ALA A 6 -1.838 -6.572 5.649 1.00 0.00 C ATOM 0 H ALA A 6 -2.410 -4.875 3.138 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.701 -4.603 6.016 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.255 -6.586 6.570 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.779 -7.099 5.807 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.275 -7.065 4.856 1.00 0.00 H new ATOM 76 N CYS A 7 -0.916 -3.100 4.657 1.00 0.00 N ATOM 77 CA CYS A 7 0.266 -2.195 4.447 1.00 0.00 C ATOM 78 C CYS A 7 1.490 -2.895 3.828 1.00 0.00 C ATOM 79 O CYS A 7 2.621 -2.689 4.229 1.00 0.00 O ATOM 80 CB CYS A 7 0.644 -1.531 5.818 1.00 0.00 C ATOM 81 SG CYS A 7 -0.225 0.020 6.169 1.00 0.00 S ATOM 0 H CYS A 7 -1.812 -2.668 4.429 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.031 -1.440 3.719 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.435 -2.239 6.620 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.717 -1.342 5.832 1.00 0.00 H new ATOM 86 N GLY A 8 1.200 -3.715 2.845 1.00 0.00 N ATOM 87 CA GLY A 8 2.262 -4.476 2.121 1.00 0.00 C ATOM 88 C GLY A 8 3.259 -3.462 1.574 1.00 0.00 C ATOM 89 O GLY A 8 4.448 -3.554 1.811 1.00 0.00 O ATOM 0 H GLY A 8 0.253 -3.890 2.510 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.757 -5.177 2.793 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.829 -5.063 1.311 1.00 0.00 H new ATOM 93 N ARG A 9 2.709 -2.518 0.856 1.00 0.00 N ATOM 94 CA ARG A 9 3.528 -1.434 0.240 1.00 0.00 C ATOM 95 C ARG A 9 3.398 -0.188 1.135 1.00 0.00 C ATOM 96 O ARG A 9 3.819 0.889 0.758 1.00 0.00 O ATOM 97 CB ARG A 9 2.981 -1.161 -1.176 1.00 0.00 C ATOM 98 CG ARG A 9 2.786 -2.480 -1.991 1.00 0.00 C ATOM 99 CD ARG A 9 4.125 -3.148 -2.382 1.00 0.00 C ATOM 100 NE ARG A 9 4.834 -3.634 -1.159 1.00 0.00 N ATOM 101 CZ ARG A 9 6.129 -3.835 -1.141 1.00 0.00 C ATOM 102 NH1 ARG A 9 6.855 -3.615 -2.204 1.00 0.00 N ATOM 103 NH2 ARG A 9 6.667 -4.260 -0.031 1.00 0.00 N ATOM 0 H ARG A 9 1.709 -2.452 0.668 1.00 0.00 H new ATOM 0 HA ARG A 9 4.579 -1.710 0.159 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.029 -0.636 -1.102 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.667 -0.503 -1.709 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.194 -3.181 -1.402 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.217 -2.262 -2.895 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.940 -3.981 -3.060 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.753 -2.436 -2.917 1.00 0.00 H new ATOM 0 HE ARG A 9 4.294 -3.815 -0.313 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.415 -3.283 -3.062 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.862 -3.776 -2.176 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.082 -4.426 0.788 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.672 -4.427 0.017 1.00 0.00 H new ATOM 117 N HIS A 10 2.814 -0.390 2.298 1.00 0.00 N ATOM 118 CA HIS A 10 2.595 0.699 3.304 1.00 0.00 C ATOM 119 C HIS A 10 1.841 1.833 2.608 1.00 0.00 C ATOM 120 O HIS A 10 2.318 2.938 2.435 1.00 0.00 O ATOM 121 CB HIS A 10 3.977 1.151 3.835 1.00 0.00 C ATOM 122 CG HIS A 10 4.665 -0.088 4.419 1.00 0.00 C ATOM 123 ND1 HIS A 10 4.504 -0.531 5.621 1.00 0.00 N ATOM 124 CD2 HIS A 10 5.555 -0.978 3.842 1.00 0.00 C ATOM 125 CE1 HIS A 10 5.222 -1.596 5.792 1.00 0.00 C ATOM 126 NE2 HIS A 10 5.891 -1.910 4.711 1.00 0.00 N ATOM 0 H HIS A 10 2.469 -1.301 2.598 1.00 0.00 H new ATOM 0 HA HIS A 10 2.002 0.366 4.155 1.00 0.00 H new ATOM 0 HB2 HIS A 10 4.576 1.581 3.032 1.00 0.00 H new ATOM 0 HB3 HIS A 10 3.863 1.923 4.596 1.00 0.00 H new ATOM 0 HD2 HIS A 10 5.921 -0.917 2.828 1.00 0.00 H new ATOM 0 HE1 HIS A 10 5.264 -2.157 6.714 1.00 0.00 H new ATOM 0 HE2 HIS A 10 6.527 -2.696 4.573 1.00 0.00 H new ATOM 134 N TYR A 11 0.646 1.459 2.233 1.00 0.00 N ATOM 135 CA TYR A 11 -0.306 2.359 1.524 1.00 0.00 C ATOM 136 C TYR A 11 -0.567 3.659 2.293 1.00 0.00 C ATOM 137 O TYR A 11 -0.353 3.736 3.489 1.00 0.00 O ATOM 138 CB TYR A 11 -1.620 1.585 1.307 1.00 0.00 C ATOM 139 CG TYR A 11 -1.270 0.160 0.829 1.00 0.00 C ATOM 140 CD1 TYR A 11 -0.803 -0.085 -0.448 1.00 0.00 C ATOM 141 CD2 TYR A 11 -1.400 -0.900 1.697 1.00 0.00 C ATOM 142 CE1 TYR A 11 -0.473 -1.367 -0.838 1.00 0.00 C ATOM 143 CE2 TYR A 11 -1.072 -2.176 1.310 1.00 0.00 C ATOM 144 CZ TYR A 11 -0.603 -2.422 0.040 1.00 0.00 C ATOM 145 OH TYR A 11 -0.269 -3.705 -0.340 1.00 0.00 O ATOM 0 H TYR A 11 0.277 0.522 2.399 1.00 0.00 H new ATOM 0 HA TYR A 11 0.132 2.654 0.570 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.194 1.545 2.233 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.241 2.091 0.568 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.695 0.732 -1.146 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.766 -0.726 2.698 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.110 -1.545 -1.839 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.183 -2.993 2.008 1.00 0.00 H new ATOM 0 HH TYR A 11 -0.424 -4.319 0.408 1.00 0.00 H new