USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 71 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= -0.569 K(o=-0.57,f=1.1) USER MOD Single : A 10 HIS : no HD1:sc= -0.727 X(o=-0.73,f=-0.55) USER MOD Single : A 11 TYR OH : rot 120:sc= 1.4 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 -3.917 1.347 3.922 1.00 0.00 N ATOM 19 CA CYS A 2 -3.569 0.187 3.044 1.00 0.00 C ATOM 20 C CYS A 2 -2.532 -0.625 3.834 1.00 0.00 C ATOM 21 O CYS A 2 -1.940 -0.114 4.769 1.00 0.00 O ATOM 22 CB CYS A 2 -2.990 0.732 1.747 1.00 0.00 C ATOM 23 SG CYS A 2 -3.063 -0.282 0.251 1.00 0.00 S ATOM 0 HA CYS A 2 -4.422 -0.440 2.786 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.498 1.672 1.531 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.942 0.971 1.930 1.00 0.00 H new ATOM 28 N CYS A 3 -2.331 -1.859 3.446 1.00 0.00 N ATOM 29 CA CYS A 3 -1.340 -2.712 4.177 1.00 0.00 C ATOM 30 C CYS A 3 -0.867 -3.920 3.350 1.00 0.00 C ATOM 31 O CYS A 3 -1.051 -5.064 3.722 1.00 0.00 O ATOM 32 CB CYS A 3 -2.007 -3.170 5.493 1.00 0.00 C ATOM 33 SG CYS A 3 -0.913 -3.847 6.761 1.00 0.00 S ATOM 0 H CYS A 3 -2.804 -2.311 2.663 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.442 -2.127 4.375 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.538 -2.319 5.920 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.756 -3.924 5.251 1.00 0.00 H new ATOM 38 N ASN A 4 -0.265 -3.604 2.236 1.00 0.00 N ATOM 39 CA ASN A 4 0.269 -4.648 1.299 1.00 0.00 C ATOM 40 C ASN A 4 1.657 -4.229 0.764 1.00 0.00 C ATOM 41 O ASN A 4 2.067 -3.100 0.951 1.00 0.00 O ATOM 42 CB ASN A 4 -0.724 -4.812 0.131 1.00 0.00 C ATOM 43 CG ASN A 4 -2.087 -5.248 0.684 1.00 0.00 C ATOM 44 OD1 ASN A 4 -2.958 -4.441 0.941 1.00 0.00 O ATOM 45 ND2 ASN A 4 -2.308 -6.519 0.883 1.00 0.00 N ATOM 0 H ASN A 4 -0.115 -2.644 1.924 1.00 0.00 H new ATOM 0 HA ASN A 4 0.381 -5.595 1.827 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.823 -3.872 -0.413 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.352 -5.552 -0.577 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -3.207 -6.829 1.252 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -1.582 -7.202 0.670 1.00 0.00 H new ATOM 52 N PRO A 5 2.352 -5.140 0.116 1.00 0.00 N ATOM 53 CA PRO A 5 3.537 -4.794 -0.725 1.00 0.00 C ATOM 54 C PRO A 5 3.026 -3.976 -1.920 1.00 0.00 C ATOM 55 O PRO A 5 3.726 -3.149 -2.471 1.00 0.00 O ATOM 56 CB PRO A 5 4.163 -6.128 -1.139 1.00 0.00 C ATOM 57 CG PRO A 5 3.318 -7.249 -0.500 1.00 0.00 C ATOM 58 CD PRO A 5 2.071 -6.603 0.124 1.00 0.00 C ATOM 0 HA PRO A 5 4.291 -4.194 -0.215 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.174 -6.227 -2.224 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.198 -6.188 -0.803 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.031 -7.986 -1.251 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.895 -7.776 0.260 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.175 -6.836 -0.452 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.903 -6.967 1.137 1.00 0.00 H new ATOM 66 N ALA A 6 1.794 -4.260 -2.261 1.00 0.00 N ATOM 67 CA ALA A 6 1.109 -3.572 -3.395 1.00 0.00 C ATOM 68 C ALA A 6 0.797 -2.135 -2.960 1.00 0.00 C ATOM 69 O ALA A 6 0.719 -1.236 -3.775 1.00 0.00 O ATOM 70 CB ALA A 6 -0.187 -4.323 -3.725 1.00 0.00 C ATOM 0 H ALA A 6 1.221 -4.958 -1.787 1.00 0.00 H new ATOM 0 HA ALA A 6 1.741 -3.558 -4.283 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.694 -3.827 -4.553 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.049 -5.349 -4.006 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.838 -4.327 -2.851 1.00 0.00 H new ATOM 76 N CYS A 7 0.629 -1.975 -1.668 1.00 0.00 N ATOM 77 CA CYS A 7 0.325 -0.644 -1.082 1.00 0.00 C ATOM 78 C CYS A 7 1.563 0.252 -1.067 1.00 0.00 C ATOM 79 O CYS A 7 1.491 1.350 -0.555 1.00 0.00 O ATOM 80 CB CYS A 7 -0.160 -0.825 0.335 1.00 0.00 C ATOM 81 SG CYS A 7 -1.701 -1.721 0.614 1.00 0.00 S ATOM 0 H CYS A 7 0.693 -2.732 -0.987 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.441 -0.169 -1.695 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.626 -1.337 0.891 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.269 0.166 0.776 1.00 0.00 H new ATOM 86 N GLY A 8 2.654 -0.230 -1.617 1.00 0.00 N ATOM 87 CA GLY A 8 3.929 0.561 -1.663 1.00 0.00 C ATOM 88 C GLY A 8 3.705 2.059 -1.957 1.00 0.00 C ATOM 89 O GLY A 8 4.467 2.902 -1.524 1.00 0.00 O ATOM 0 H GLY A 8 2.716 -1.154 -2.044 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.447 0.458 -0.710 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.582 0.141 -2.428 1.00 0.00 H new ATOM 93 N ARG A 9 2.654 2.326 -2.690 1.00 0.00 N ATOM 94 CA ARG A 9 2.274 3.712 -3.075 1.00 0.00 C ATOM 95 C ARG A 9 1.559 4.473 -1.941 1.00 0.00 C ATOM 96 O ARG A 9 1.892 5.609 -1.666 1.00 0.00 O ATOM 97 CB ARG A 9 1.359 3.618 -4.302 1.00 0.00 C ATOM 98 CG ARG A 9 2.037 2.896 -5.476 1.00 0.00 C ATOM 99 CD ARG A 9 3.181 3.748 -6.006 1.00 0.00 C ATOM 100 NE ARG A 9 3.792 3.047 -7.177 1.00 0.00 N ATOM 101 CZ ARG A 9 4.819 3.551 -7.816 1.00 0.00 C ATOM 102 NH1 ARG A 9 5.341 4.688 -7.442 1.00 0.00 N ATOM 103 NH2 ARG A 9 5.299 2.884 -8.829 1.00 0.00 N ATOM 0 H ARG A 9 2.023 1.610 -3.049 1.00 0.00 H new ATOM 0 HA ARG A 9 3.181 4.275 -3.294 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.445 3.090 -4.032 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.068 4.621 -4.614 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.413 1.926 -5.151 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.312 2.708 -6.268 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.815 4.731 -6.302 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.927 3.906 -5.228 1.00 0.00 H new ATOM 0 HE ARG A 9 3.401 2.157 -7.485 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.949 5.192 -6.646 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.140 5.072 -7.946 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.875 1.997 -9.103 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.098 3.249 -9.348 1.00 0.00 H new ATOM 117 N HIS A 10 0.603 3.820 -1.324 1.00 0.00 N ATOM 118 CA HIS A 10 -0.180 4.440 -0.207 1.00 0.00 C ATOM 119 C HIS A 10 -0.259 3.531 1.044 1.00 0.00 C ATOM 120 O HIS A 10 -1.290 3.381 1.670 1.00 0.00 O ATOM 121 CB HIS A 10 -1.573 4.761 -0.804 1.00 0.00 C ATOM 122 CG HIS A 10 -2.494 5.405 0.233 1.00 0.00 C ATOM 123 ND1 HIS A 10 -2.369 6.590 0.733 1.00 0.00 N ATOM 124 CD2 HIS A 10 -3.618 4.888 0.845 1.00 0.00 C ATOM 125 CE1 HIS A 10 -3.324 6.802 1.581 1.00 0.00 C ATOM 126 NE2 HIS A 10 -4.124 5.770 1.683 1.00 0.00 N ATOM 0 H HIS A 10 0.327 2.865 -1.552 1.00 0.00 H new ATOM 0 HA HIS A 10 0.307 5.343 0.161 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.459 5.431 -1.656 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.029 3.844 -1.178 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.024 3.904 0.663 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.446 7.720 2.137 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -4.949 5.672 2.275 1.00 0.00 H new ATOM 134 N TYR A 11 0.861 2.943 1.371 1.00 0.00 N ATOM 135 CA TYR A 11 0.946 2.035 2.563 1.00 0.00 C ATOM 136 C TYR A 11 0.852 2.878 3.828 1.00 0.00 C ATOM 137 O TYR A 11 1.203 4.043 3.832 1.00 0.00 O ATOM 138 CB TYR A 11 2.275 1.294 2.522 1.00 0.00 C ATOM 139 CG TYR A 11 2.540 0.408 3.750 1.00 0.00 C ATOM 140 CD1 TYR A 11 3.149 0.934 4.873 1.00 0.00 C ATOM 141 CD2 TYR A 11 2.192 -0.929 3.743 1.00 0.00 C ATOM 142 CE1 TYR A 11 3.408 0.141 5.969 1.00 0.00 C ATOM 143 CE2 TYR A 11 2.451 -1.722 4.839 1.00 0.00 C ATOM 144 CZ TYR A 11 3.061 -1.194 5.960 1.00 0.00 C ATOM 145 OH TYR A 11 3.321 -1.992 7.056 1.00 0.00 O ATOM 0 H TYR A 11 1.736 3.052 0.858 1.00 0.00 H new ATOM 0 HA TYR A 11 0.132 1.310 2.553 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.305 0.673 1.627 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.081 2.022 2.432 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.425 1.978 4.892 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.714 -1.355 2.873 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.885 0.566 6.840 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.175 -2.766 4.822 1.00 0.00 H new ATOM 0 HH TYR A 11 2.480 -2.357 7.402 1.00 0.00 H new ATOM 155 N SER A 12 0.382 2.232 4.859 1.00 0.00 N ATOM 156 CA SER A 12 0.220 2.910 6.181 1.00 0.00 C ATOM 157 C SER A 12 -0.228 1.897 7.243 1.00 0.00 C ATOM 158 O SER A 12 -1.355 1.926 7.702 1.00 0.00 O ATOM 159 CB SER A 12 -0.829 4.039 6.022 1.00 0.00 C ATOM 160 OG SER A 12 -0.870 4.687 7.286 1.00 0.00 O ATOM 0 H SER A 12 0.099 1.252 4.844 1.00 0.00 H new ATOM 0 HA SER A 12 1.170 3.335 6.507 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.544 4.734 5.232 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.805 3.635 5.754 1.00 0.00 H new ATOM 0 HG SER A 12 -1.519 5.421 7.257 1.00 0.00 H new ATOM 166 N CYS A 13 0.675 1.022 7.607 1.00 0.00 N ATOM 167 CA CYS A 13 0.343 -0.011 8.637 1.00 0.00 C ATOM 168 C CYS A 13 1.631 -0.580 9.253 1.00 0.00 C ATOM 169 O CYS A 13 1.656 -1.661 9.809 1.00 0.00 O ATOM 170 CB CYS A 13 -0.470 -1.119 7.960 1.00 0.00 C ATOM 171 SG CYS A 13 0.391 -2.313 6.913 1.00 0.00 S ATOM 0 H CYS A 13 1.625 0.977 7.238 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.241 0.434 9.442 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.984 -1.677 8.743 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.238 -0.641 7.352 1.00 0.00 H new