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 Set 1.1: A 1 GLU N :NH3+ 146:sc= -0.152 (180deg=-0.0748) USER MOD Set 1.2: A 4 ASN : amide:sc= -4.54! K(o=-4.7!,f=-1.6) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.0011) USER MOD Single : A 11 TYR OH : rot 180:sc= -0.386 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.728 2.086 1.282 1.00 0.00 N ATOM 2 CA GLU A 1 -6.364 2.653 1.088 1.00 0.00 C ATOM 3 C GLU A 1 -5.508 2.304 2.313 1.00 0.00 C ATOM 4 O GLU A 1 -4.404 1.819 2.182 1.00 0.00 O ATOM 5 CB GLU A 1 -6.434 4.188 0.945 1.00 0.00 C ATOM 6 CG GLU A 1 -5.036 4.744 0.573 1.00 0.00 C ATOM 7 CD GLU A 1 -5.049 6.278 0.680 1.00 0.00 C ATOM 8 OE1 GLU A 1 -4.921 6.744 1.801 1.00 0.00 O ATOM 9 OE2 GLU A 1 -5.187 6.901 -0.362 1.00 0.00 O ATOM 0 H1 GLU A 1 -8.432 2.718 0.850 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.782 1.150 0.833 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.924 1.994 2.299 1.00 0.00 H new ATOM 0 HA GLU A 1 -5.927 2.234 0.182 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -7.159 4.458 0.177 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -6.777 4.634 1.879 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -4.279 4.329 1.238 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -4.770 4.442 -0.440 1.00 0.00 H new ATOM 18 N CYS A 2 -6.061 2.567 3.468 1.00 0.00 N ATOM 19 CA CYS A 2 -5.364 2.295 4.764 1.00 0.00 C ATOM 20 C CYS A 2 -4.770 0.896 4.900 1.00 0.00 C ATOM 21 O CYS A 2 -5.493 -0.046 5.167 1.00 0.00 O ATOM 22 CB CYS A 2 -6.361 2.535 5.888 1.00 0.00 C ATOM 23 SG CYS A 2 -7.063 4.200 5.969 1.00 0.00 S ATOM 0 H CYS A 2 -6.992 2.970 3.571 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.509 2.970 4.809 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.178 1.821 5.784 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -5.870 2.321 6.837 1.00 0.00 H new ATOM 28 N CYS A 3 -3.468 0.824 4.714 1.00 0.00 N ATOM 29 CA CYS A 3 -2.729 -0.476 4.815 1.00 0.00 C ATOM 30 C CYS A 3 -3.581 -1.615 4.248 1.00 0.00 C ATOM 31 O CYS A 3 -3.849 -2.593 4.918 1.00 0.00 O ATOM 32 CB CYS A 3 -2.387 -0.710 6.302 1.00 0.00 C ATOM 33 SG CYS A 3 -0.879 0.049 6.949 1.00 0.00 S ATOM 0 H CYS A 3 -2.879 1.627 4.493 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.809 -0.445 4.231 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.225 -0.351 6.899 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.317 -1.786 6.464 1.00 0.00 H new ATOM 38 N ASN A 4 -3.984 -1.438 3.017 1.00 0.00 N ATOM 39 CA ASN A 4 -4.822 -2.468 2.362 1.00 0.00 C ATOM 40 C ASN A 4 -4.046 -3.388 1.392 1.00 0.00 C ATOM 41 O ASN A 4 -3.416 -2.901 0.475 1.00 0.00 O ATOM 42 CB ASN A 4 -5.952 -1.778 1.602 1.00 0.00 C ATOM 43 CG ASN A 4 -5.519 -0.695 0.593 1.00 0.00 C ATOM 44 OD1 ASN A 4 -6.345 -0.158 -0.117 1.00 0.00 O ATOM 45 ND2 ASN A 4 -4.271 -0.333 0.477 1.00 0.00 N ATOM 0 H ASN A 4 -3.766 -0.624 2.443 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.203 -3.110 3.156 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -6.522 -2.538 1.068 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -6.627 -1.323 2.327 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -4.009 0.385 -0.198 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -3.557 -0.768 1.061 1.00 0.00 H new ATOM 52 N PRO A 5 -4.109 -4.683 1.598 1.00 0.00 N ATOM 53 CA PRO A 5 -4.915 -5.347 2.661 1.00 0.00 C ATOM 54 C PRO A 5 -4.207 -5.284 4.028 1.00 0.00 C ATOM 55 O PRO A 5 -4.859 -5.377 5.051 1.00 0.00 O ATOM 56 CB PRO A 5 -5.107 -6.769 2.173 1.00 0.00 C ATOM 57 CG PRO A 5 -3.966 -7.041 1.171 1.00 0.00 C ATOM 58 CD PRO A 5 -3.365 -5.677 0.768 1.00 0.00 C ATOM 0 HA PRO A 5 -5.872 -4.852 2.823 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -5.071 -7.473 3.004 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -6.080 -6.888 1.696 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.204 -7.677 1.621 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -4.343 -7.567 0.294 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -2.294 -5.640 0.968 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -3.497 -5.484 -0.297 1.00 0.00 H new ATOM 66 N ALA A 6 -2.902 -5.126 4.009 1.00 0.00 N ATOM 67 CA ALA A 6 -2.118 -5.056 5.287 1.00 0.00 C ATOM 68 C ALA A 6 -0.730 -4.409 5.103 1.00 0.00 C ATOM 69 O ALA A 6 0.289 -5.068 5.199 1.00 0.00 O ATOM 70 CB ALA A 6 -1.971 -6.478 5.819 1.00 0.00 C ATOM 0 H ALA A 6 -2.344 -5.042 3.159 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.655 -4.422 5.992 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.404 -6.461 6.750 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.958 -6.902 6.003 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.445 -7.089 5.085 1.00 0.00 H new ATOM 76 N CYS A 7 -0.743 -3.125 4.845 1.00 0.00 N ATOM 77 CA CYS A 7 0.509 -2.322 4.637 1.00 0.00 C ATOM 78 C CYS A 7 1.531 -3.037 3.720 1.00 0.00 C ATOM 79 O CYS A 7 2.724 -2.872 3.890 1.00 0.00 O ATOM 80 CB CYS A 7 1.180 -2.035 6.004 1.00 0.00 C ATOM 81 SG CYS A 7 0.179 -1.597 7.448 1.00 0.00 S ATOM 0 H CYS A 7 -1.601 -2.578 4.767 1.00 0.00 H new ATOM 0 HA CYS A 7 0.212 -1.394 4.147 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.758 -2.920 6.270 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.892 -1.224 5.849 1.00 0.00 H new ATOM 86 N GLY A 8 1.029 -3.812 2.784 1.00 0.00 N ATOM 87 CA GLY A 8 1.903 -4.566 1.820 1.00 0.00 C ATOM 88 C GLY A 8 2.979 -3.632 1.284 1.00 0.00 C ATOM 89 O GLY A 8 4.157 -3.825 1.513 1.00 0.00 O ATOM 0 H GLY A 8 0.029 -3.957 2.644 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.361 -5.420 2.318 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.304 -4.959 0.999 1.00 0.00 H new ATOM 93 N ARG A 9 2.503 -2.640 0.584 1.00 0.00 N ATOM 94 CA ARG A 9 3.406 -1.618 -0.015 1.00 0.00 C ATOM 95 C ARG A 9 3.356 -0.383 0.909 1.00 0.00 C ATOM 96 O ARG A 9 3.753 0.702 0.530 1.00 0.00 O ATOM 97 CB ARG A 9 2.887 -1.302 -1.433 1.00 0.00 C ATOM 98 CG ARG A 9 2.639 -2.621 -2.224 1.00 0.00 C ATOM 99 CD ARG A 9 3.901 -3.506 -2.270 1.00 0.00 C ATOM 100 NE ARG A 9 3.596 -4.691 -3.129 1.00 0.00 N ATOM 101 CZ ARG A 9 4.500 -5.607 -3.380 1.00 0.00 C ATOM 102 NH1 ARG A 9 5.704 -5.508 -2.880 1.00 0.00 N ATOM 103 NH2 ARG A 9 4.157 -6.612 -4.135 1.00 0.00 N ATOM 0 H ARG A 9 1.511 -2.492 0.399 1.00 0.00 H new ATOM 0 HA ARG A 9 4.439 -1.956 -0.102 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.962 -0.728 -1.370 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.611 -0.683 -1.963 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.823 -3.175 -1.760 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.325 -2.382 -3.240 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.745 -2.947 -2.675 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.182 -3.824 -1.266 1.00 0.00 H new ATOM 0 HE ARG A 9 2.663 -4.789 -3.529 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.947 -4.713 -2.289 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.400 -6.226 -3.081 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.210 -6.668 -4.510 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.835 -7.343 -4.351 1.00 0.00 H new ATOM 117 N HIS A 10 2.856 -0.621 2.103 1.00 0.00 N ATOM 118 CA HIS A 10 2.702 0.416 3.170 1.00 0.00 C ATOM 119 C HIS A 10 1.911 1.581 2.596 1.00 0.00 C ATOM 120 O HIS A 10 2.400 2.665 2.340 1.00 0.00 O ATOM 121 CB HIS A 10 4.115 0.843 3.641 1.00 0.00 C ATOM 122 CG HIS A 10 4.815 -0.416 4.161 1.00 0.00 C ATOM 123 ND1 HIS A 10 4.687 -0.898 5.353 1.00 0.00 N ATOM 124 CD2 HIS A 10 5.686 -1.287 3.531 1.00 0.00 C ATOM 125 CE1 HIS A 10 5.404 -1.969 5.468 1.00 0.00 C ATOM 126 NE2 HIS A 10 6.043 -2.248 4.359 1.00 0.00 N ATOM 0 H HIS A 10 2.533 -1.545 2.390 1.00 0.00 H new ATOM 0 HA HIS A 10 2.159 0.033 4.034 1.00 0.00 H new ATOM 0 HB2 HIS A 10 4.678 1.285 2.819 1.00 0.00 H new ATOM 0 HB3 HIS A 10 4.048 1.598 4.424 1.00 0.00 H new ATOM 0 HD2 HIS A 10 6.024 -1.193 2.510 1.00 0.00 H new ATOM 0 HE1 HIS A 10 5.468 -2.561 6.369 1.00 0.00 H new ATOM 0 HE2 HIS A 10 6.673 -3.030 4.178 1.00 0.00 H new ATOM 134 N TYR A 11 0.662 1.250 2.424 1.00 0.00 N ATOM 135 CA TYR A 11 -0.347 2.183 1.874 1.00 0.00 C ATOM 136 C TYR A 11 -0.600 3.385 2.799 1.00 0.00 C ATOM 137 O TYR A 11 -0.250 3.363 3.964 1.00 0.00 O ATOM 138 CB TYR A 11 -1.632 1.386 1.648 1.00 0.00 C ATOM 139 CG TYR A 11 -1.328 0.117 0.821 1.00 0.00 C ATOM 140 CD1 TYR A 11 -1.340 0.180 -0.556 1.00 0.00 C ATOM 141 CD2 TYR A 11 -1.040 -1.096 1.425 1.00 0.00 C ATOM 142 CE1 TYR A 11 -1.070 -0.935 -1.319 1.00 0.00 C ATOM 143 CE2 TYR A 11 -0.771 -2.209 0.661 1.00 0.00 C ATOM 144 CZ TYR A 11 -0.785 -2.138 -0.714 1.00 0.00 C ATOM 145 OH TYR A 11 -0.520 -3.261 -1.470 1.00 0.00 O ATOM 0 H TYR A 11 0.289 0.329 2.654 1.00 0.00 H new ATOM 0 HA TYR A 11 0.020 2.603 0.937 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.071 1.109 2.606 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.365 2.002 1.128 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.564 1.117 -1.044 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.026 -1.169 2.502 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -1.082 -0.865 -2.397 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.547 -3.148 1.145 1.00 0.00 H new ATOM 0 HH TYR A 11 -0.339 -4.020 -0.877 1.00 0.00 H new ATOM 155 N SER A 12 -1.211 4.398 2.237 1.00 0.00 N ATOM 156 CA SER A 12 -1.529 5.649 3.002 1.00 0.00 C ATOM 157 C SER A 12 -2.876 5.559 3.729 1.00 0.00 C ATOM 158 O SER A 12 -3.649 4.653 3.489 1.00 0.00 O ATOM 159 CB SER A 12 -1.548 6.830 2.019 1.00 0.00 C ATOM 160 OG SER A 12 -0.222 6.875 1.510 1.00 0.00 O ATOM 0 H SER A 12 -1.509 4.413 1.262 1.00 0.00 H new ATOM 0 HA SER A 12 -0.763 5.789 3.764 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.276 6.675 1.223 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.816 7.761 2.519 1.00 0.00 H new ATOM 0 HG SER A 12 -0.144 7.609 0.865 1.00 0.00 H new ATOM 166 N CYS A 13 -3.111 6.516 4.599 1.00 0.00 N ATOM 167 CA CYS A 13 -4.372 6.573 5.387 1.00 0.00 C ATOM 168 C CYS A 13 -4.472 7.910 6.128 1.00 0.00 C ATOM 169 O CYS A 13 -5.526 8.505 6.235 1.00 0.00 O ATOM 170 CB CYS A 13 -4.394 5.416 6.403 1.00 0.00 C ATOM 171 SG CYS A 13 -5.902 5.102 7.350 1.00 0.00 S ATOM 0 H CYS A 13 -2.460 7.276 4.795 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.220 6.481 4.709 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.149 4.501 5.864 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.589 5.591 7.117 1.00 0.00 H new HETATM 176 N NH2 A 14 -3.392 8.420 6.655 1.00 0.00 N TER 179 NH2 A 14