USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 81 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 GLU N :NH3+ 149:sc= -1.92! (180deg=-3.52!) USER MOD Single : A 4 ASN : amide:sc= -0.217 X(o=-0.22,f=-0.27) USER MOD Single : A 10 HIS : no HD1:sc= -0.708 X(o=-0.71,f=-0.54) USER MOD Single : A 11 TYR OH : rot 121:sc= 1.27 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.715 3.195 5.364 1.00 0.00 N ATOM 2 CA GLU A 1 -5.273 2.841 5.213 1.00 0.00 C ATOM 3 C GLU A 1 -5.118 1.593 4.334 1.00 0.00 C ATOM 4 O GLU A 1 -6.080 0.909 4.038 1.00 0.00 O ATOM 5 CB GLU A 1 -4.630 2.559 6.604 1.00 0.00 C ATOM 6 CG GLU A 1 -5.190 1.277 7.286 1.00 0.00 C ATOM 7 CD GLU A 1 -6.715 1.372 7.484 1.00 0.00 C ATOM 8 OE1 GLU A 1 -7.106 2.142 8.345 1.00 0.00 O ATOM 9 OE2 GLU A 1 -7.401 0.668 6.760 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.868 3.640 6.292 1.00 0.00 H new ATOM 0 H2 GLU A 1 -6.990 3.859 4.612 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.293 2.333 5.294 1.00 0.00 H new ATOM 0 HA GLU A 1 -4.768 3.685 4.743 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -3.551 2.459 6.485 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -4.801 3.415 7.257 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -4.953 0.405 6.677 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -4.704 1.133 8.251 1.00 0.00 H new ATOM 18 N CYS A 2 -3.890 1.348 3.952 1.00 0.00 N ATOM 19 CA CYS A 2 -3.551 0.171 3.091 1.00 0.00 C ATOM 20 C CYS A 2 -2.502 -0.645 3.864 1.00 0.00 C ATOM 21 O CYS A 2 -1.907 -0.138 4.798 1.00 0.00 O ATOM 22 CB CYS A 2 -2.996 0.704 1.779 1.00 0.00 C ATOM 23 SG CYS A 2 -3.094 -0.307 0.283 1.00 0.00 S ATOM 0 H CYS A 2 -3.090 1.927 4.206 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.409 -0.462 2.866 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.505 1.645 1.569 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.945 0.940 1.943 1.00 0.00 H new ATOM 28 N CYS A 3 -2.296 -1.875 3.463 1.00 0.00 N ATOM 29 CA CYS A 3 -1.292 -2.725 4.182 1.00 0.00 C ATOM 30 C CYS A 3 -0.811 -3.930 3.355 1.00 0.00 C ATOM 31 O CYS A 3 -0.965 -5.074 3.739 1.00 0.00 O ATOM 32 CB CYS A 3 -1.943 -3.191 5.501 1.00 0.00 C ATOM 33 SG CYS A 3 -0.823 -3.858 6.752 1.00 0.00 S ATOM 0 H CYS A 3 -2.771 -2.324 2.680 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.398 -2.130 4.368 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.478 -2.347 5.936 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.686 -3.953 5.266 1.00 0.00 H new ATOM 38 N ASN A 4 -0.236 -3.615 2.225 1.00 0.00 N ATOM 39 CA ASN A 4 0.300 -4.660 1.288 1.00 0.00 C ATOM 40 C ASN A 4 1.675 -4.226 0.733 1.00 0.00 C ATOM 41 O ASN A 4 2.072 -3.091 0.907 1.00 0.00 O ATOM 42 CB ASN A 4 -0.705 -4.847 0.131 1.00 0.00 C ATOM 43 CG ASN A 4 -2.031 -5.401 0.673 1.00 0.00 C ATOM 44 OD1 ASN A 4 -2.334 -6.568 0.522 1.00 0.00 O ATOM 45 ND2 ASN A 4 -2.849 -4.606 1.306 1.00 0.00 N ATOM 0 H ASN A 4 -0.110 -2.656 1.900 1.00 0.00 H new ATOM 0 HA ASN A 4 0.430 -5.601 1.822 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.877 -3.894 -0.370 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.293 -5.529 -0.613 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -3.732 -4.966 1.668 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -2.606 -3.624 1.439 1.00 0.00 H new ATOM 52 N PRO A 5 2.373 -5.134 0.082 1.00 0.00 N ATOM 53 CA PRO A 5 3.546 -4.782 -0.771 1.00 0.00 C ATOM 54 C PRO A 5 3.016 -3.964 -1.956 1.00 0.00 C ATOM 55 O PRO A 5 3.701 -3.127 -2.510 1.00 0.00 O ATOM 56 CB PRO A 5 4.172 -6.114 -1.195 1.00 0.00 C ATOM 57 CG PRO A 5 3.354 -7.236 -0.526 1.00 0.00 C ATOM 58 CD PRO A 5 2.105 -6.600 0.101 1.00 0.00 C ATOM 0 HA PRO A 5 4.305 -4.181 -0.270 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.154 -6.219 -2.280 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.216 -6.163 -0.887 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.070 -7.991 -1.260 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.949 -7.740 0.236 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.208 -6.845 -0.468 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.946 -6.960 1.118 1.00 0.00 H new ATOM 66 N ALA A 6 1.783 -4.259 -2.287 1.00 0.00 N ATOM 67 CA ALA A 6 1.080 -3.572 -3.412 1.00 0.00 C ATOM 68 C ALA A 6 0.772 -2.135 -2.971 1.00 0.00 C ATOM 69 O ALA A 6 0.695 -1.235 -3.784 1.00 0.00 O ATOM 70 CB ALA A 6 -0.218 -4.325 -3.722 1.00 0.00 C ATOM 0 H ALA A 6 1.222 -4.965 -1.811 1.00 0.00 H new ATOM 0 HA ALA A 6 1.698 -3.556 -4.310 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.738 -3.831 -4.542 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.016 -5.351 -4.006 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.856 -4.330 -2.838 1.00 0.00 H new ATOM 76 N CYS A 7 0.608 -1.980 -1.678 1.00 0.00 N ATOM 77 CA CYS A 7 0.308 -0.649 -1.086 1.00 0.00 C ATOM 78 C CYS A 7 1.552 0.242 -1.066 1.00 0.00 C ATOM 79 O CYS A 7 1.485 1.335 -0.545 1.00 0.00 O ATOM 80 CB CYS A 7 -0.178 -0.832 0.328 1.00 0.00 C ATOM 81 SG CYS A 7 -1.713 -1.737 0.613 1.00 0.00 S ATOM 0 H CYS A 7 0.672 -2.739 -1.000 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.456 -0.169 -1.698 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.611 -1.338 0.885 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.293 0.159 0.768 1.00 0.00 H new ATOM 86 N GLY A 8 2.640 -0.239 -1.620 1.00 0.00 N ATOM 87 CA GLY A 8 3.919 0.546 -1.661 1.00 0.00 C ATOM 88 C GLY A 8 3.704 2.048 -1.934 1.00 0.00 C ATOM 89 O GLY A 8 4.466 2.881 -1.483 1.00 0.00 O ATOM 0 H GLY A 8 2.698 -1.160 -2.054 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.441 0.427 -0.711 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.567 0.132 -2.434 1.00 0.00 H new ATOM 93 N ARG A 9 2.659 2.331 -2.671 1.00 0.00 N ATOM 94 CA ARG A 9 2.290 3.724 -3.038 1.00 0.00 C ATOM 95 C ARG A 9 1.554 4.469 -1.907 1.00 0.00 C ATOM 96 O ARG A 9 1.880 5.602 -1.611 1.00 0.00 O ATOM 97 CB ARG A 9 1.401 3.654 -4.283 1.00 0.00 C ATOM 98 CG ARG A 9 2.104 2.955 -5.457 1.00 0.00 C ATOM 99 CD ARG A 9 3.255 3.822 -5.949 1.00 0.00 C ATOM 100 NE ARG A 9 3.891 3.145 -7.121 1.00 0.00 N ATOM 101 CZ ARG A 9 4.943 3.652 -7.714 1.00 0.00 C ATOM 102 NH1 ARG A 9 5.470 4.771 -7.293 1.00 0.00 N ATOM 103 NH2 ARG A 9 5.444 3.006 -8.730 1.00 0.00 N ATOM 0 H ARG A 9 2.026 1.623 -3.045 1.00 0.00 H new ATOM 0 HA ARG A 9 3.204 4.287 -3.227 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.482 3.120 -4.042 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.115 4.663 -4.581 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.477 1.980 -5.143 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.395 2.779 -6.266 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.891 4.809 -6.233 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.986 3.969 -5.154 1.00 0.00 H new ATOM 0 HE ARG A 9 3.497 2.270 -7.466 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.062 5.258 -6.495 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.289 5.157 -7.762 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.017 2.133 -9.040 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.263 3.373 -9.214 1.00 0.00 H new ATOM 117 N HIS A 10 0.589 3.807 -1.314 1.00 0.00 N ATOM 118 CA HIS A 10 -0.214 4.410 -0.202 1.00 0.00 C ATOM 119 C HIS A 10 -0.282 3.499 1.047 1.00 0.00 C ATOM 120 O HIS A 10 -1.312 3.334 1.672 1.00 0.00 O ATOM 121 CB HIS A 10 -1.610 4.700 -0.808 1.00 0.00 C ATOM 122 CG HIS A 10 -2.551 5.324 0.224 1.00 0.00 C ATOM 123 ND1 HIS A 10 -2.449 6.509 0.729 1.00 0.00 N ATOM 124 CD2 HIS A 10 -3.672 4.787 0.822 1.00 0.00 C ATOM 125 CE1 HIS A 10 -3.416 6.702 1.571 1.00 0.00 C ATOM 126 NE2 HIS A 10 -4.201 5.656 1.660 1.00 0.00 N ATOM 0 H HIS A 10 0.319 2.854 -1.559 1.00 0.00 H new ATOM 0 HA HIS A 10 0.251 5.324 0.169 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.505 5.372 -1.660 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.044 3.774 -1.184 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.060 3.797 0.631 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.558 7.614 2.131 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.030 5.541 2.243 1.00 0.00 H new ATOM 134 N TYR A 11 0.846 2.926 1.374 1.00 0.00 N ATOM 135 CA TYR A 11 0.941 2.019 2.565 1.00 0.00 C ATOM 136 C TYR A 11 0.798 2.855 3.829 1.00 0.00 C ATOM 137 O TYR A 11 1.099 4.033 3.834 1.00 0.00 O ATOM 138 CB TYR A 11 2.293 1.323 2.540 1.00 0.00 C ATOM 139 CG TYR A 11 2.578 0.441 3.766 1.00 0.00 C ATOM 140 CD1 TYR A 11 3.179 0.981 4.888 1.00 0.00 C ATOM 141 CD2 TYR A 11 2.257 -0.902 3.759 1.00 0.00 C ATOM 142 CE1 TYR A 11 3.455 0.192 5.982 1.00 0.00 C ATOM 143 CE2 TYR A 11 2.535 -1.690 4.854 1.00 0.00 C ATOM 144 CZ TYR A 11 3.136 -1.149 5.973 1.00 0.00 C ATOM 145 OH TYR A 11 3.419 -1.938 7.068 1.00 0.00 O ATOM 0 H TYR A 11 1.720 3.047 0.862 1.00 0.00 H new ATOM 0 HA TYR A 11 0.151 1.268 2.543 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.354 0.707 1.643 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.075 2.078 2.462 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.434 2.030 4.906 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.785 -1.337 2.890 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.924 0.626 6.852 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.281 -2.740 4.837 1.00 0.00 H new ATOM 0 HH TYR A 11 2.590 -2.332 7.411 1.00 0.00 H new ATOM 155 N SER A 12 0.346 2.194 4.860 1.00 0.00 N ATOM 156 CA SER A 12 0.145 2.877 6.175 1.00 0.00 C ATOM 157 C SER A 12 -0.265 1.858 7.249 1.00 0.00 C ATOM 158 O SER A 12 -1.392 1.852 7.710 1.00 0.00 O ATOM 159 CB SER A 12 -0.951 3.956 5.996 1.00 0.00 C ATOM 160 OG SER A 12 -1.025 4.620 7.250 1.00 0.00 O ATOM 0 H SER A 12 0.105 1.203 4.850 1.00 0.00 H new ATOM 0 HA SER A 12 1.074 3.345 6.502 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.693 4.651 5.197 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.908 3.506 5.731 1.00 0.00 H new ATOM 0 HG SER A 12 -1.705 5.324 7.208 1.00 0.00 H new ATOM 166 N CYS A 13 0.668 1.017 7.618 1.00 0.00 N ATOM 167 CA CYS A 13 0.370 -0.013 8.660 1.00 0.00 C ATOM 168 C CYS A 13 1.667 -0.550 9.282 1.00 0.00 C ATOM 169 O CYS A 13 1.694 -1.585 9.919 1.00 0.00 O ATOM 170 CB CYS A 13 -0.423 -1.145 7.996 1.00 0.00 C ATOM 171 SG CYS A 13 0.445 -2.296 6.908 1.00 0.00 S ATOM 0 H CYS A 13 1.617 0.998 7.246 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.215 0.430 9.465 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.890 -1.729 8.789 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.228 -0.689 7.419 1.00 0.00 H new HETATM 176 N NH2 A 14 2.772 0.124 9.122 1.00 0.00 N TER 179 NH2 A 14