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= -0.368 K(o=-0.37,f=-3.5!) USER MOD Single : A 11 ASN : amide:sc= -0.209 X(o=-0.21,f=-0.055) 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 3.414 5.243 -1.232 1.00 15.51 N ATOM 19 CA CYS A 3 3.092 6.276 -0.256 1.00 44.21 C ATOM 20 C CYS A 3 2.112 7.289 -0.839 1.00 4.42 C ATOM 21 O CYS A 3 2.107 7.543 -2.044 1.00 64.44 O ATOM 22 CB CYS A 3 4.367 6.987 0.203 1.00 43.41 C ATOM 23 SG CYS A 3 5.168 6.220 1.648 1.00 22.54 S ATOM 0 HA CYS A 3 2.622 5.797 0.603 1.00 44.21 H new ATOM 0 HB2 CYS A 3 5.077 7.007 -0.624 1.00 43.41 H new ATOM 0 HB3 CYS A 3 4.126 8.023 0.442 1.00 43.41 H new ATOM 28 N CYS A 4 1.282 7.865 0.025 1.00 45.42 N ATOM 29 CA CYS A 4 0.296 8.851 -0.403 1.00 72.31 C ATOM 30 C CYS A 4 0.207 9.999 0.598 1.00 52.41 C ATOM 31 O CYS A 4 0.118 11.164 0.214 1.00 52.24 O ATOM 32 CB CYS A 4 -1.076 8.194 -0.565 1.00 5.11 C ATOM 33 SG CYS A 4 -1.142 6.922 -1.868 1.00 11.23 S ATOM 0 H CYS A 4 1.273 7.666 1.025 1.00 45.42 H new ATOM 0 HA CYS A 4 0.614 9.253 -1.365 1.00 72.31 H new ATOM 0 HB2 CYS A 4 -1.365 7.742 0.384 1.00 5.11 H new ATOM 0 HB3 CYS A 4 -1.813 8.966 -0.788 1.00 5.11 H new ATOM 38 N ASN A 5 0.231 9.661 1.884 1.00 53.30 N ATOM 39 CA ASN A 5 0.152 10.663 2.940 1.00 41.42 C ATOM 40 C ASN A 5 1.454 11.452 3.039 1.00 41.32 C ATOM 41 O ASN A 5 2.520 10.991 2.632 1.00 32.22 O ATOM 42 CB ASN A 5 -0.158 9.997 4.282 1.00 24.43 C ATOM 43 CG ASN A 5 0.694 8.767 4.527 1.00 73.30 C ATOM 44 OD1 ASN A 5 1.923 8.837 4.514 1.00 73.23 O ATOM 45 ND2 ASN A 5 0.043 7.631 4.751 1.00 13.55 N ATOM 0 H ASN A 5 0.305 8.700 2.219 1.00 53.30 H new ATOM 0 HA ASN A 5 -0.653 11.354 2.691 1.00 41.42 H new ATOM 0 HB2 ASN A 5 0.004 10.714 5.087 1.00 24.43 H new ATOM 0 HB3 ASN A 5 -1.211 9.718 4.311 1.00 24.43 H new ATOM 0 HD21 ASN A 5 0.563 6.770 4.921 1.00 13.55 H new ATOM 0 HD22 ASN A 5 -0.977 7.619 4.753 1.00 13.55 H new ATOM 52 N PRO A 6 1.367 12.670 3.595 1.00 63.24 N ATOM 53 CA PRO A 6 2.529 13.548 3.762 1.00 22.20 C ATOM 54 C PRO A 6 3.501 13.029 4.816 1.00 51.21 C ATOM 55 O PRO A 6 4.714 13.195 4.691 1.00 71.21 O ATOM 56 CB PRO A 6 1.910 14.874 4.212 1.00 50.30 C ATOM 57 CG PRO A 6 0.619 14.491 4.851 1.00 23.33 C ATOM 58 CD PRO A 6 0.128 13.283 4.103 1.00 53.11 C ATOM 0 HA PRO A 6 3.117 13.625 2.847 1.00 22.20 H new ATOM 0 HB2 PRO A 6 2.560 15.396 4.914 1.00 50.30 H new ATOM 0 HB3 PRO A 6 1.750 15.544 3.367 1.00 50.30 H new ATOM 0 HG2 PRO A 6 0.759 14.265 5.908 1.00 23.33 H new ATOM 0 HG3 PRO A 6 -0.102 15.306 4.792 1.00 23.33 H new ATOM 0 HD2 PRO A 6 -0.420 12.602 4.755 1.00 53.11 H new ATOM 0 HD3 PRO A 6 -0.546 13.559 3.292 1.00 53.11 H new ATOM 66 N ALA A 7 2.960 12.401 5.855 1.00 72.43 N ATOM 67 CA ALA A 7 3.780 11.855 6.929 1.00 32.24 C ATOM 68 C ALA A 7 4.899 10.981 6.375 1.00 71.15 C ATOM 69 O ALA A 7 6.004 10.951 6.919 1.00 70.45 O ATOM 70 CB ALA A 7 2.918 11.061 7.900 1.00 22.10 C ATOM 0 H ALA A 7 1.957 12.258 5.975 1.00 72.43 H new ATOM 0 HA ALA A 7 4.236 12.688 7.464 1.00 32.24 H new ATOM 0 HB1 ALA A 7 3.544 10.659 8.697 1.00 22.10 H new ATOM 0 HB2 ALA A 7 2.158 11.714 8.329 1.00 22.10 H new ATOM 0 HB3 ALA A 7 2.434 10.241 7.370 1.00 22.10 H new ATOM 76 N CYS A 8 4.607 10.269 5.293 1.00 61.15 N ATOM 77 CA CYS A 8 5.589 9.392 4.665 1.00 74.04 C ATOM 78 C CYS A 8 6.867 10.156 4.333 1.00 74.24 C ATOM 79 O CYS A 8 7.973 9.660 4.548 1.00 71.41 O ATOM 80 CB CYS A 8 5.009 8.770 3.393 1.00 21.33 C ATOM 81 SG CYS A 8 6.187 7.733 2.469 1.00 12.45 S ATOM 0 H CYS A 8 3.697 10.282 4.832 1.00 61.15 H new ATOM 0 HA CYS A 8 5.834 8.598 5.371 1.00 74.04 H new ATOM 0 HB2 CYS A 8 4.141 8.166 3.659 1.00 21.33 H new ATOM 0 HB3 CYS A 8 4.654 9.568 2.740 1.00 21.33 H new ATOM 86 N GLY A 9 6.707 11.367 3.808 1.00 24.22 N ATOM 87 CA GLY A 9 7.856 12.181 3.456 1.00 23.44 C ATOM 88 C GLY A 9 7.464 13.460 2.745 1.00 15.53 C ATOM 89 O GLY A 9 6.304 13.872 2.756 1.00 0.00 O ATOM 0 H GLY A 9 5.802 11.799 3.620 1.00 24.22 H new ATOM 0 HA2 GLY A 9 8.413 12.428 4.360 1.00 23.44 H new ATOM 0 HA3 GLY A 9 8.524 11.604 2.817 1.00 23.44 H new ATOM 93 N PRO A 10 8.448 14.113 2.108 1.00 44.03 N ATOM 94 CA PRO A 10 8.224 15.364 1.378 1.00 2.51 C ATOM 95 C PRO A 10 7.408 15.155 0.106 1.00 23.34 C ATOM 96 O PRO A 10 6.643 16.027 -0.302 1.00 30.02 O ATOM 97 CB PRO A 10 9.640 15.832 1.033 1.00 42.53 C ATOM 98 CG PRO A 10 10.457 14.586 1.015 1.00 73.03 C ATOM 99 CD PRO A 10 9.854 13.680 2.054 1.00 22.30 C ATOM 0 HA PRO A 10 7.654 16.083 1.967 1.00 2.51 H new ATOM 0 HB2 PRO A 10 9.666 16.336 0.067 1.00 42.53 H new ATOM 0 HB3 PRO A 10 10.014 16.540 1.772 1.00 42.53 H new ATOM 0 HG2 PRO A 10 10.435 14.119 0.030 1.00 73.03 H new ATOM 0 HG3 PRO A 10 11.501 14.801 1.243 1.00 73.03 H new ATOM 0 HD2 PRO A 10 9.941 12.631 1.772 1.00 22.30 H new ATOM 0 HD3 PRO A 10 10.347 13.792 3.020 1.00 22.30 H new ATOM 107 N ASN A 11 7.578 13.992 -0.516 1.00 24.10 N ATOM 108 CA ASN A 11 6.856 13.669 -1.741 1.00 45.05 C ATOM 109 C ASN A 11 6.367 12.224 -1.718 1.00 25.03 C ATOM 110 O ASN A 11 7.104 11.313 -1.342 1.00 4.34 O ATOM 111 CB ASN A 11 7.753 13.896 -2.960 1.00 51.30 C ATOM 112 CG ASN A 11 7.160 14.894 -3.936 1.00 1.50 C ATOM 113 OD1 ASN A 11 7.851 15.787 -4.425 1.00 5.32 O ATOM 114 ND2 ASN A 11 5.872 14.746 -4.223 1.00 44.10 N ATOM 0 H ASN A 11 8.209 13.259 -0.192 1.00 24.10 H new ATOM 0 HA ASN A 11 5.989 14.327 -1.808 1.00 45.05 H new ATOM 0 HB2 ASN A 11 8.729 14.252 -2.629 1.00 51.30 H new ATOM 0 HB3 ASN A 11 7.916 12.946 -3.470 1.00 51.30 H new ATOM 0 HD21 ASN A 11 5.417 15.388 -4.873 1.00 44.10 H new ATOM 0 HD22 ASN A 11 5.337 13.991 -3.794 1.00 44.10 H new ATOM 121 N TYR A 12 5.118 12.022 -2.125 1.00 54.12 N ATOM 122 CA TYR A 12 4.529 10.689 -2.149 1.00 50.23 C ATOM 123 C TYR A 12 4.098 10.310 -3.563 1.00 73.04 C ATOM 124 O TYR A 12 4.207 9.154 -3.968 1.00 21.33 O ATOM 125 CB TYR A 12 3.328 10.622 -1.203 1.00 31.11 C ATOM 126 CG TYR A 12 2.612 11.943 -1.040 1.00 32.55 C ATOM 127 CD1 TYR A 12 2.756 12.695 0.121 1.00 73.44 C ATOM 128 CD2 TYR A 12 1.791 12.441 -2.044 1.00 4.51 C ATOM 129 CE1 TYR A 12 2.102 13.902 0.276 1.00 21.11 C ATOM 130 CE2 TYR A 12 1.136 13.648 -1.899 1.00 20.33 C ATOM 131 CZ TYR A 12 1.295 14.375 -0.737 1.00 21.22 C ATOM 132 OH TYR A 12 0.643 15.578 -0.588 1.00 64.34 O ATOM 0 H TYR A 12 4.495 12.764 -2.442 1.00 54.12 H new ATOM 0 HA TYR A 12 5.286 9.979 -1.816 1.00 50.23 H new ATOM 0 HB2 TYR A 12 2.623 9.880 -1.577 1.00 31.11 H new ATOM 0 HB3 TYR A 12 3.665 10.278 -0.225 1.00 31.11 H new ATOM 0 HD1 TYR A 12 3.390 12.329 0.915 1.00 73.44 H new ATOM 0 HD2 TYR A 12 1.663 11.874 -2.954 1.00 4.51 H new ATOM 0 HE1 TYR A 12 2.222 14.472 1.186 1.00 21.11 H new ATOM 0 HE2 TYR A 12 0.503 14.021 -2.691 1.00 20.33 H new ATOM 0 HH TYR A 12 0.117 15.767 -1.393 1.00 64.34 H new ATOM 142 N GLY A 13 3.610 11.295 -4.310 1.00 12.13 N ATOM 143 CA GLY A 13 3.170 11.047 -5.671 1.00 53.20 C ATOM 144 C GLY A 13 2.206 9.881 -5.765 1.00 31.21 C ATOM 145 O GLY A 13 2.408 8.960 -6.557 1.00 73.11 O ATOM 0 H GLY A 13 3.511 12.261 -3.997 1.00 12.13 H new ATOM 0 HA2 GLY A 13 2.690 11.944 -6.064 1.00 53.20 H new ATOM 0 HA3 GLY A 13 4.038 10.849 -6.300 1.00 53.20 H new ATOM 149 N CYS A 14 1.154 9.920 -4.955 1.00 53.11 N ATOM 150 CA CYS A 14 0.155 8.858 -4.948 1.00 43.41 C ATOM 151 C CYS A 14 -0.465 8.685 -6.332 1.00 34.45 C ATOM 152 O CYS A 14 -1.033 9.622 -6.890 1.00 72.32 O ATOM 153 CB CYS A 14 -0.939 9.164 -3.922 1.00 54.11 C ATOM 154 SG CYS A 14 -1.980 7.732 -3.494 1.00 10.54 S ATOM 0 H CYS A 14 0.971 10.676 -4.295 1.00 53.11 H new ATOM 0 HA CYS A 14 0.652 7.928 -4.673 1.00 43.41 H new ATOM 0 HB2 CYS A 14 -0.473 9.545 -3.013 1.00 54.11 H new ATOM 0 HB3 CYS A 14 -1.575 9.959 -4.312 1.00 54.11 H new ATOM 159 N GLY A 15 -0.351 7.478 -6.878 1.00 12.15 N ATOM 160 CA GLY A 15 -0.904 7.204 -8.192 1.00 44.01 C ATOM 161 C GLY A 15 -2.177 6.385 -8.125 1.00 44.13 C ATOM 162 O GLY A 15 -2.518 5.836 -7.076 1.00 32.54 O ATOM 0 H GLY A 15 0.114 6.686 -6.435 1.00 12.15 H new ATOM 0 HA2 GLY A 15 -1.108 8.146 -8.701 1.00 44.01 H new ATOM 0 HA3 GLY A 15 -0.164 6.672 -8.791 1.00 44.01 H new ATOM 166 N THR A 16 -2.885 6.301 -9.246 1.00 64.31 N ATOM 167 CA THR A 16 -4.131 5.546 -9.310 1.00 34.22 C ATOM 168 C THR A 16 -3.860 4.050 -9.425 1.00 22.24 C ATOM 169 O THR A 16 -4.576 3.234 -8.844 1.00 71.55 O ATOM 170 CB THR A 16 -4.998 5.992 -10.502 1.00 10.45 C ATOM 171 OG1 THR A 16 -4.852 7.400 -10.714 1.00 45.22 O ATOM 172 CG2 THR A 16 -6.462 5.658 -10.261 1.00 64.54 C ATOM 0 H THR A 16 -2.617 6.747 -10.123 1.00 64.31 H new ATOM 0 HA THR A 16 -4.670 5.746 -8.384 1.00 34.22 H new ATOM 0 HB THR A 16 -4.661 5.455 -11.389 1.00 10.45 H new ATOM 0 HG1 THR A 16 -5.405 7.675 -11.475 1.00 45.22 H new ATOM 0 HG21 THR A 16 -7.055 5.982 -11.116 1.00 64.54 H new ATOM 0 HG22 THR A 16 -6.573 4.582 -10.130 1.00 64.54 H new ATOM 0 HG23 THR A 16 -6.809 6.170 -9.364 1.00 64.54 H new ATOM 180 N SER A 17 -2.823 3.697 -10.177 1.00 34.15 N ATOM 181 CA SER A 17 -2.460 2.297 -10.370 1.00 12.03 C ATOM 182 C SER A 17 -2.074 1.649 -9.044 1.00 31.13 C ATOM 183 O SER A 17 -2.369 0.477 -8.803 1.00 33.03 O ATOM 184 CB SER A 17 -1.302 2.180 -11.363 1.00 33.33 C ATOM 185 OG SER A 17 -0.053 2.313 -10.709 1.00 13.43 O ATOM 0 H SER A 17 -2.219 4.360 -10.663 1.00 34.15 H new ATOM 0 HA SER A 17 -3.328 1.774 -10.772 1.00 12.03 H new ATOM 0 HB2 SER A 17 -1.350 1.216 -11.870 1.00 33.33 H new ATOM 0 HB3 SER A 17 -1.398 2.948 -12.130 1.00 33.33 H new ATOM 0 HG SER A 17 0.670 2.233 -11.365 1.00 13.43 H new