USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 77 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 5 ASN : amide:sc= -0.421 K(o=-0.42,f=-3.5!) USER MOD Single : A 11 ASN : amide:sc= -0.619 K(o=-0.62,f=-0.029) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 3 3.338 5.217 -1.204 1.00 15.51 N ATOM 19 CA CYS A 3 3.086 6.289 -0.249 1.00 44.21 C ATOM 20 C CYS A 3 2.118 7.317 -0.826 1.00 4.42 C ATOM 21 O CYS A 3 2.142 7.605 -2.023 1.00 64.44 O ATOM 22 CB CYS A 3 4.399 6.971 0.142 1.00 43.41 C ATOM 23 SG CYS A 3 5.200 6.256 1.612 1.00 22.54 S ATOM 0 HA CYS A 3 2.633 5.850 0.640 1.00 44.21 H new ATOM 0 HB2 CYS A 3 5.090 6.914 -0.699 1.00 43.41 H new ATOM 0 HB3 CYS A 3 4.206 8.028 0.325 1.00 43.41 H new ATOM 28 N CYS A 4 1.266 7.867 0.032 1.00 45.42 N ATOM 29 CA CYS A 4 0.289 8.863 -0.391 1.00 72.31 C ATOM 30 C CYS A 4 0.203 10.004 0.619 1.00 52.41 C ATOM 31 O CYS A 4 0.121 11.173 0.244 1.00 52.24 O ATOM 32 CB CYS A 4 -1.087 8.217 -0.565 1.00 5.11 C ATOM 33 SG CYS A 4 -1.136 6.901 -1.824 1.00 11.23 S ATOM 0 H CYS A 4 1.232 7.640 1.026 1.00 45.42 H new ATOM 0 HA CYS A 4 0.615 9.271 -1.348 1.00 72.31 H new ATOM 0 HB2 CYS A 4 -1.406 7.802 0.391 1.00 5.11 H new ATOM 0 HB3 CYS A 4 -1.808 8.989 -0.834 1.00 5.11 H new ATOM 38 N ASN A 5 0.222 9.655 1.901 1.00 53.30 N ATOM 39 CA ASN A 5 0.147 10.649 2.965 1.00 41.42 C ATOM 40 C ASN A 5 1.444 11.447 3.058 1.00 41.32 C ATOM 41 O ASN A 5 2.510 10.996 2.638 1.00 32.22 O ATOM 42 CB ASN A 5 -0.146 9.971 4.305 1.00 24.43 C ATOM 43 CG ASN A 5 0.718 8.745 4.533 1.00 73.30 C ATOM 44 OD1 ASN A 5 1.945 8.815 4.466 1.00 73.23 O ATOM 45 ND2 ASN A 5 0.077 7.614 4.804 1.00 13.55 N ATOM 0 H ASN A 5 0.289 8.691 2.228 1.00 53.30 H new ATOM 0 HA ASN A 5 -0.665 11.337 2.728 1.00 41.42 H new ATOM 0 HB2 ASN A 5 0.018 10.684 5.113 1.00 24.43 H new ATOM 0 HB3 ASN A 5 -1.197 9.684 4.342 1.00 24.43 H new ATOM 0 HD21 ASN A 5 0.604 6.756 4.967 1.00 13.55 H new ATOM 0 HD22 ASN A 5 -0.942 7.604 4.849 1.00 13.55 H new ATOM 52 N PRO A 6 1.353 12.660 3.621 1.00 63.24 N ATOM 53 CA PRO A 6 2.510 13.545 3.785 1.00 22.20 C ATOM 54 C PRO A 6 3.495 13.028 4.827 1.00 51.21 C ATOM 55 O PRO A 6 4.706 13.193 4.687 1.00 71.21 O ATOM 56 CB PRO A 6 1.885 14.864 4.248 1.00 50.30 C ATOM 57 CG PRO A 6 0.603 14.468 4.896 1.00 23.33 C ATOM 58 CD PRO A 6 0.114 13.261 4.144 1.00 53.11 C ATOM 0 HA PRO A 6 3.090 13.631 2.866 1.00 22.20 H new ATOM 0 HB2 PRO A 6 2.537 15.387 4.947 1.00 50.30 H new ATOM 0 HB3 PRO A 6 1.713 15.537 3.408 1.00 50.30 H new ATOM 0 HG2 PRO A 6 0.754 14.236 5.950 1.00 23.33 H new ATOM 0 HG3 PRO A 6 -0.125 15.278 4.849 1.00 23.33 H new ATOM 0 HD2 PRO A 6 -0.423 12.572 4.796 1.00 53.11 H new ATOM 0 HD3 PRO A 6 -0.569 13.537 3.341 1.00 53.11 H new ATOM 66 N ALA A 7 2.967 12.399 5.872 1.00 72.43 N ATOM 67 CA ALA A 7 3.800 11.854 6.937 1.00 32.24 C ATOM 68 C ALA A 7 4.914 10.981 6.369 1.00 71.15 C ATOM 69 O ALA A 7 6.026 10.953 6.899 1.00 70.45 O ATOM 70 CB ALA A 7 2.951 11.059 7.917 1.00 22.10 C ATOM 0 H ALA A 7 1.966 12.254 6.004 1.00 72.43 H new ATOM 0 HA ALA A 7 4.261 12.687 7.467 1.00 32.24 H new ATOM 0 HB1 ALA A 7 3.586 10.658 8.707 1.00 22.10 H new ATOM 0 HB2 ALA A 7 2.195 11.710 8.355 1.00 22.10 H new ATOM 0 HB3 ALA A 7 2.462 10.238 7.392 1.00 22.10 H new ATOM 76 N CYS A 8 4.609 10.268 5.290 1.00 61.15 N ATOM 77 CA CYS A 8 5.584 9.392 4.651 1.00 74.04 C ATOM 78 C CYS A 8 6.864 10.154 4.320 1.00 74.24 C ATOM 79 O CYS A 8 7.968 9.651 4.521 1.00 71.41 O ATOM 80 CB CYS A 8 4.995 8.783 3.377 1.00 21.33 C ATOM 81 SG CYS A 8 6.184 7.807 2.403 1.00 12.45 S ATOM 0 H CYS A 8 3.694 10.280 4.840 1.00 61.15 H new ATOM 0 HA CYS A 8 5.829 8.591 5.349 1.00 74.04 H new ATOM 0 HB2 CYS A 8 4.153 8.146 3.647 1.00 21.33 H new ATOM 0 HB3 CYS A 8 4.601 9.585 2.752 1.00 21.33 H new ATOM 86 N GLY A 9 6.706 11.371 3.808 1.00 24.22 N ATOM 87 CA GLY A 9 7.856 12.182 3.456 1.00 23.44 C ATOM 88 C GLY A 9 7.467 13.465 2.746 1.00 15.53 C ATOM 89 O GLY A 9 6.309 13.882 2.764 1.00 0.00 O ATOM 0 H GLY A 9 5.802 11.809 3.631 1.00 24.22 H new ATOM 0 HA2 GLY A 9 8.415 12.426 4.360 1.00 23.44 H new ATOM 0 HA3 GLY A 9 8.522 11.604 2.816 1.00 23.44 H new ATOM 93 N PRO A 10 8.451 14.114 2.106 1.00 44.03 N ATOM 94 CA PRO A 10 8.229 15.365 1.377 1.00 2.51 C ATOM 95 C PRO A 10 7.406 15.160 0.110 1.00 23.34 C ATOM 96 O PRO A 10 6.645 16.038 -0.297 1.00 30.02 O ATOM 97 CB PRO A 10 9.646 15.826 1.025 1.00 42.53 C ATOM 98 CG PRO A 10 10.456 14.577 1.002 1.00 73.03 C ATOM 99 CD PRO A 10 9.854 13.674 2.043 1.00 22.30 C ATOM 0 HA PRO A 10 7.665 16.087 1.968 1.00 2.51 H new ATOM 0 HB2 PRO A 10 9.670 16.331 0.059 1.00 42.53 H new ATOM 0 HB3 PRO A 10 10.027 16.532 1.763 1.00 42.53 H new ATOM 0 HG2 PRO A 10 10.427 14.111 0.017 1.00 73.03 H new ATOM 0 HG3 PRO A 10 11.502 14.786 1.225 1.00 73.03 H new ATOM 0 HD2 PRO A 10 9.934 12.625 1.759 1.00 22.30 H new ATOM 0 HD3 PRO A 10 10.353 13.783 3.006 1.00 22.30 H new ATOM 107 N ASN A 11 7.562 13.995 -0.510 1.00 24.10 N ATOM 108 CA ASN A 11 6.833 13.675 -1.732 1.00 45.05 C ATOM 109 C ASN A 11 6.356 12.226 -1.717 1.00 25.03 C ATOM 110 O ASN A 11 7.100 11.320 -1.340 1.00 4.34 O ATOM 111 CB ASN A 11 7.716 13.921 -2.957 1.00 51.30 C ATOM 112 CG ASN A 11 7.099 13.381 -4.232 1.00 1.50 C ATOM 113 OD1 ASN A 11 7.770 12.732 -5.035 1.00 5.32 O ATOM 114 ND2 ASN A 11 5.811 13.645 -4.425 1.00 44.10 N ATOM 0 H ASN A 11 8.187 13.257 -0.186 1.00 24.10 H new ATOM 0 HA ASN A 11 5.960 14.326 -1.786 1.00 45.05 H new ATOM 0 HB2 ASN A 11 7.891 14.991 -3.066 1.00 51.30 H new ATOM 0 HB3 ASN A 11 8.688 13.453 -2.801 1.00 51.30 H new ATOM 0 HD21 ASN A 11 5.341 13.306 -5.264 1.00 44.10 H new ATOM 0 HD22 ASN A 11 5.292 14.187 -3.734 1.00 44.10 H new ATOM 121 N TYR A 12 5.111 12.014 -2.130 1.00 54.12 N ATOM 122 CA TYR A 12 4.533 10.677 -2.163 1.00 50.23 C ATOM 123 C TYR A 12 4.113 10.299 -3.580 1.00 73.04 C ATOM 124 O TYR A 12 4.228 9.144 -3.986 1.00 21.33 O ATOM 125 CB TYR A 12 3.330 10.595 -1.222 1.00 31.11 C ATOM 126 CG TYR A 12 2.603 11.910 -1.054 1.00 32.55 C ATOM 127 CD1 TYR A 12 2.733 12.653 0.114 1.00 73.44 C ATOM 128 CD2 TYR A 12 1.786 12.409 -2.061 1.00 4.51 C ATOM 129 CE1 TYR A 12 2.070 13.854 0.272 1.00 21.11 C ATOM 130 CE2 TYR A 12 1.120 13.610 -1.911 1.00 20.33 C ATOM 131 CZ TYR A 12 1.266 14.329 -0.742 1.00 21.22 C ATOM 132 OH TYR A 12 0.603 15.525 -0.589 1.00 64.34 O ATOM 0 H TYR A 12 4.483 12.752 -2.447 1.00 54.12 H new ATOM 0 HA TYR A 12 5.294 9.972 -1.830 1.00 50.23 H new ATOM 0 HB2 TYR A 12 2.632 9.849 -1.602 1.00 31.11 H new ATOM 0 HB3 TYR A 12 3.666 10.248 -0.245 1.00 31.11 H new ATOM 0 HD1 TYR A 12 3.363 12.285 0.911 1.00 73.44 H new ATOM 0 HD2 TYR A 12 1.670 11.848 -2.977 1.00 4.51 H new ATOM 0 HE1 TYR A 12 2.181 14.419 1.186 1.00 21.11 H new ATOM 0 HE2 TYR A 12 0.489 13.984 -2.704 1.00 20.33 H new ATOM 0 HH TYR A 12 0.081 15.715 -1.396 1.00 64.34 H new ATOM 142 N GLY A 13 3.624 11.284 -4.327 1.00 12.13 N ATOM 143 CA GLY A 13 3.193 11.037 -5.690 1.00 53.20 C ATOM 144 C GLY A 13 2.233 9.869 -5.792 1.00 31.21 C ATOM 145 O GLY A 13 2.444 8.949 -6.584 1.00 73.11 O ATOM 0 H GLY A 13 3.519 12.249 -4.012 1.00 12.13 H new ATOM 0 HA2 GLY A 13 2.713 11.933 -6.084 1.00 53.20 H new ATOM 0 HA3 GLY A 13 4.065 10.842 -6.314 1.00 53.20 H new ATOM 149 N CYS A 14 1.175 9.902 -4.989 1.00 53.11 N ATOM 150 CA CYS A 14 0.179 8.838 -4.990 1.00 43.41 C ATOM 151 C CYS A 14 -0.462 8.693 -6.367 1.00 34.45 C ATOM 152 O CYS A 14 -1.083 9.625 -6.876 1.00 72.32 O ATOM 153 CB CYS A 14 -0.898 9.118 -3.941 1.00 54.11 C ATOM 154 SG CYS A 14 -1.907 7.665 -3.504 1.00 10.54 S ATOM 0 H CYS A 14 0.985 10.656 -4.328 1.00 53.11 H new ATOM 0 HA CYS A 14 0.683 7.903 -4.743 1.00 43.41 H new ATOM 0 HB2 CYS A 14 -0.420 9.500 -3.039 1.00 54.11 H new ATOM 0 HB3 CYS A 14 -1.555 9.905 -4.311 1.00 54.11 H new ATOM 159 N GLY A 15 -0.304 7.516 -6.966 1.00 12.15 N ATOM 160 CA GLY A 15 -0.873 7.270 -8.279 1.00 44.01 C ATOM 161 C GLY A 15 -2.150 6.457 -8.215 1.00 44.13 C ATOM 162 O GLY A 15 -2.509 5.930 -7.160 1.00 32.54 O ATOM 0 H GLY A 15 0.207 6.729 -6.566 1.00 12.15 H new ATOM 0 HA2 GLY A 15 -1.077 8.223 -8.767 1.00 44.01 H new ATOM 0 HA3 GLY A 15 -0.143 6.746 -8.895 1.00 44.01 H new ATOM 166 N THR A 16 -2.843 6.354 -9.345 1.00 64.31 N ATOM 167 CA THR A 16 -4.089 5.602 -9.413 1.00 34.22 C ATOM 168 C THR A 16 -3.827 4.101 -9.398 1.00 22.24 C ATOM 169 O THR A 16 -4.529 3.345 -8.727 1.00 71.55 O ATOM 170 CB THR A 16 -4.894 5.959 -10.676 1.00 10.45 C ATOM 171 OG1 THR A 16 -4.829 7.370 -10.917 1.00 45.22 O ATOM 172 CG2 THR A 16 -6.346 5.530 -10.534 1.00 64.54 C ATOM 0 H THR A 16 -2.561 6.783 -10.227 1.00 64.31 H new ATOM 0 HA THR A 16 -4.670 5.875 -8.532 1.00 34.22 H new ATOM 0 HB THR A 16 -4.456 5.426 -11.520 1.00 10.45 H new ATOM 0 HG1 THR A 16 -5.342 7.588 -11.723 1.00 45.22 H new ATOM 0 HG21 THR A 16 -6.893 5.793 -11.439 1.00 64.54 H new ATOM 0 HG22 THR A 16 -6.394 4.452 -10.382 1.00 64.54 H new ATOM 0 HG23 THR A 16 -6.793 6.037 -9.679 1.00 64.54 H new ATOM 180 N SER A 17 -2.810 3.675 -10.142 1.00 34.15 N ATOM 181 CA SER A 17 -2.457 2.262 -10.216 1.00 12.03 C ATOM 182 C SER A 17 -2.165 1.701 -8.829 1.00 31.13 C ATOM 183 O SER A 17 -2.487 0.550 -8.530 1.00 33.03 O ATOM 184 CB SER A 17 -1.242 2.067 -11.124 1.00 33.33 C ATOM 185 OG SER A 17 -0.146 2.850 -10.685 1.00 13.43 O ATOM 0 H SER A 17 -2.217 4.288 -10.701 1.00 34.15 H new ATOM 0 HA SER A 17 -3.306 1.722 -10.635 1.00 12.03 H new ATOM 0 HB2 SER A 17 -0.959 1.014 -11.137 1.00 33.33 H new ATOM 0 HB3 SER A 17 -1.501 2.340 -12.147 1.00 33.33 H new ATOM 0 HG SER A 17 0.618 2.706 -11.281 1.00 13.43 H new