USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 72 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 57 SER OG : rot 180:sc= 0 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 CYS SG : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 ASN : amide:sc= 0.126 K(o=0.13,f=-0.58) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 57 -12.044 -1.945 4.957 1.00 0.00 N ATOM 2 CA SER A 57 -11.206 -0.991 5.730 1.00 0.00 C ATOM 3 C SER A 57 -11.043 0.327 4.990 1.00 0.00 C ATOM 4 O SER A 57 -11.608 0.529 3.915 1.00 0.00 O ATOM 5 CB SER A 57 -9.830 -1.621 5.961 1.00 0.00 C ATOM 6 OG SER A 57 -9.652 -1.975 7.321 1.00 0.00 O ATOM 0 HA SER A 57 -11.697 -0.784 6.681 1.00 0.00 H new ATOM 0 HB2 SER A 57 -9.722 -2.507 5.335 1.00 0.00 H new ATOM 0 HB3 SER A 57 -9.051 -0.921 5.659 1.00 0.00 H new ATOM 0 HG SER A 57 -8.766 -2.377 7.441 1.00 0.00 H new ATOM 11 N ASP A 58 -10.244 1.216 5.569 1.00 0.00 N ATOM 12 CA ASP A 58 -9.976 2.511 4.967 1.00 0.00 C ATOM 13 C ASP A 58 -9.307 2.327 3.608 1.00 0.00 C ATOM 14 O ASP A 58 -8.751 1.268 3.322 1.00 0.00 O ATOM 15 CB ASP A 58 -9.086 3.354 5.884 1.00 0.00 C ATOM 16 CG ASP A 58 -9.683 4.717 6.175 1.00 0.00 C ATOM 17 OD1 ASP A 58 -10.832 4.769 6.664 1.00 0.00 O ATOM 18 OD2 ASP A 58 -9.005 5.731 5.914 1.00 0.00 O ATOM 0 H ASP A 58 -9.770 1.060 6.459 1.00 0.00 H new ATOM 0 HA ASP A 58 -10.922 3.034 4.828 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -8.928 2.822 6.822 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -8.108 3.480 5.420 1.00 0.00 H new ATOM 22 N PRO A 59 -9.359 3.355 2.746 1.00 0.00 N ATOM 23 CA PRO A 59 -8.758 3.301 1.405 1.00 0.00 C ATOM 24 C PRO A 59 -7.326 2.776 1.391 1.00 0.00 C ATOM 25 O PRO A 59 -6.770 2.489 0.332 1.00 0.00 O ATOM 26 CB PRO A 59 -8.786 4.758 0.960 1.00 0.00 C ATOM 27 CG PRO A 59 -9.956 5.344 1.669 1.00 0.00 C ATOM 28 CD PRO A 59 -10.012 4.653 3.005 1.00 0.00 C ATOM 0 HA PRO A 59 -9.301 2.613 0.757 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -7.863 5.272 1.227 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -8.896 4.840 -0.121 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -9.841 6.421 1.790 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -10.875 5.183 1.106 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -9.487 5.221 3.773 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -11.038 4.525 3.349 1.00 0.00 H new ATOM 33 N LEU A 60 -6.744 2.655 2.566 1.00 0.00 N ATOM 34 CA LEU A 60 -5.375 2.165 2.702 1.00 0.00 C ATOM 35 C LEU A 60 -5.293 0.687 2.341 1.00 0.00 C ATOM 36 O LEU A 60 -4.270 0.213 1.843 1.00 0.00 O ATOM 37 CB LEU A 60 -4.872 2.378 4.131 1.00 0.00 C ATOM 38 CG LEU A 60 -5.206 3.737 4.743 1.00 0.00 C ATOM 39 CD1 LEU A 60 -5.203 3.655 6.262 1.00 0.00 C ATOM 40 CD2 LEU A 60 -4.221 4.794 4.262 1.00 0.00 C ATOM 0 H LEU A 60 -7.196 2.889 3.450 1.00 0.00 H new ATOM 0 HA LEU A 60 -4.744 2.728 2.015 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -5.292 1.598 4.767 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -3.790 2.249 4.141 1.00 0.00 H new ATOM 0 HG LEU A 60 -6.206 4.025 4.418 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -5.443 4.633 6.680 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -5.947 2.928 6.589 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -4.217 3.345 6.608 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -4.473 5.756 4.708 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -3.211 4.511 4.558 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -4.273 4.872 3.176 1.00 0.00 H new ATOM 51 N GLU A 61 -6.375 -0.038 2.600 1.00 0.00 N ATOM 52 CA GLU A 61 -6.424 -1.465 2.303 1.00 0.00 C ATOM 53 C GLU A 61 -6.227 -1.720 0.818 1.00 0.00 C ATOM 54 O GLU A 61 -5.352 -2.486 0.416 1.00 0.00 O ATOM 55 CB GLU A 61 -7.753 -2.063 2.767 1.00 0.00 C ATOM 56 CG GLU A 61 -7.863 -3.561 2.524 1.00 0.00 C ATOM 57 CD GLU A 61 -9.059 -3.925 1.666 1.00 0.00 C ATOM 58 OE1 GLU A 61 -10.203 -3.754 2.137 1.00 0.00 O ATOM 59 OE2 GLU A 61 -8.852 -4.383 0.523 1.00 0.00 O ATOM 0 H GLU A 61 -7.228 0.337 3.014 1.00 0.00 H new ATOM 0 HA GLU A 61 -5.611 -1.948 2.845 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -7.879 -1.866 3.832 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -8.569 -1.558 2.250 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -6.952 -3.915 2.041 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -7.937 -4.076 3.482 1.00 0.00 H new ATOM 64 N GLU A 62 -7.039 -1.062 0.005 1.00 0.00 N ATOM 65 CA GLU A 62 -6.948 -1.206 -1.442 1.00 0.00 C ATOM 66 C GLU A 62 -5.597 -0.736 -1.937 1.00 0.00 C ATOM 67 O GLU A 62 -5.113 -1.183 -2.976 1.00 0.00 O ATOM 68 CB GLU A 62 -8.045 -0.417 -2.149 1.00 0.00 C ATOM 69 CG GLU A 62 -9.429 -1.029 -2.005 1.00 0.00 C ATOM 70 CD GLU A 62 -10.173 -1.105 -3.326 1.00 0.00 C ATOM 71 OE1 GLU A 62 -10.110 -0.126 -4.099 1.00 0.00 O ATOM 72 OE2 GLU A 62 -10.816 -2.143 -3.585 1.00 0.00 O ATOM 0 H GLU A 62 -7.769 -0.423 0.321 1.00 0.00 H new ATOM 0 HA GLU A 62 -7.074 -2.264 -1.673 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -8.063 0.598 -1.752 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.800 -0.341 -3.208 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -9.338 -2.031 -1.585 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -10.011 -0.439 -1.297 1.00 0.00 H new ATOM 77 N TYR A 63 -4.989 0.181 -1.200 1.00 0.00 N ATOM 78 CA TYR A 63 -3.697 0.703 -1.594 1.00 0.00 C ATOM 79 C TYR A 63 -2.690 -0.415 -1.732 1.00 0.00 C ATOM 80 O TYR A 63 -2.160 -0.642 -2.815 1.00 0.00 O ATOM 81 CB TYR A 63 -3.183 1.732 -0.604 1.00 0.00 C ATOM 82 CG TYR A 63 -3.171 3.122 -1.179 1.00 0.00 C ATOM 83 CD1 TYR A 63 -4.262 3.603 -1.886 1.00 0.00 C ATOM 84 CD2 TYR A 63 -2.066 3.939 -1.037 1.00 0.00 C ATOM 85 CE1 TYR A 63 -4.249 4.864 -2.439 1.00 0.00 C ATOM 86 CE2 TYR A 63 -2.041 5.204 -1.583 1.00 0.00 C ATOM 87 CZ TYR A 63 -3.136 5.666 -2.286 1.00 0.00 C ATOM 88 OH TYR A 63 -3.117 6.926 -2.834 1.00 0.00 O ATOM 0 H TYR A 63 -5.366 0.573 -0.337 1.00 0.00 H new ATOM 0 HA TYR A 63 -3.828 1.192 -2.559 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -3.807 1.716 0.290 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -2.174 1.461 -0.293 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -5.136 2.979 -2.005 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -1.207 3.580 -0.489 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -5.105 5.224 -2.990 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -1.170 5.831 -1.462 1.00 0.00 H new ATOM 0 HH TYR A 63 -2.260 7.357 -2.633 1.00 0.00 H new ATOM 97 N CYS A 64 -2.432 -1.127 -0.642 1.00 0.00 N ATOM 98 CA CYS A 64 -1.487 -2.222 -0.709 1.00 0.00 C ATOM 99 C CYS A 64 -2.018 -3.291 -1.660 1.00 0.00 C ATOM 100 O CYS A 64 -1.260 -4.095 -2.189 1.00 0.00 O ATOM 101 CB CYS A 64 -1.178 -2.809 0.679 1.00 0.00 C ATOM 102 SG CYS A 64 0.196 -1.968 1.554 1.00 0.00 S ATOM 0 H CYS A 64 -2.853 -0.969 0.273 1.00 0.00 H new ATOM 0 HA CYS A 64 -0.542 -1.837 -1.093 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -2.076 -2.752 1.294 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -0.933 -3.865 0.569 1.00 0.00 H new ATOM 0 HG CYS A 64 0.381 -2.529 2.712 1.00 0.00 H new ATOM 106 N LYS A 65 -3.328 -3.267 -1.918 1.00 0.00 N ATOM 107 CA LYS A 65 -3.916 -4.214 -2.852 1.00 0.00 C ATOM 108 C LYS A 65 -3.370 -3.920 -4.244 1.00 0.00 C ATOM 109 O LYS A 65 -3.022 -4.832 -4.994 1.00 0.00 O ATOM 110 CB LYS A 65 -5.444 -4.127 -2.844 1.00 0.00 C ATOM 111 CG LYS A 65 -6.112 -5.104 -3.799 1.00 0.00 C ATOM 112 CD LYS A 65 -7.097 -4.400 -4.722 1.00 0.00 C ATOM 113 CE LYS A 65 -6.415 -3.326 -5.551 1.00 0.00 C ATOM 114 NZ LYS A 65 -7.240 -2.923 -6.724 1.00 0.00 N ATOM 0 H LYS A 65 -3.987 -2.612 -1.498 1.00 0.00 H new ATOM 0 HA LYS A 65 -3.651 -5.228 -2.553 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -5.805 -4.315 -1.833 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -5.744 -3.112 -3.106 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -5.352 -5.609 -4.395 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -6.633 -5.873 -3.228 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -7.563 -5.130 -5.384 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -7.895 -3.952 -4.130 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -6.221 -2.454 -4.927 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -5.448 -3.693 -5.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -6.740 -2.188 -7.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -7.404 -3.750 -7.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -8.153 -2.549 -6.394 1.00 0.00 H new ATOM 124 N ASP A 66 -3.256 -2.629 -4.563 1.00 0.00 N ATOM 125 CA ASP A 66 -2.702 -2.210 -5.849 1.00 0.00 C ATOM 126 C ASP A 66 -1.180 -2.103 -5.734 1.00 0.00 C ATOM 127 O ASP A 66 -0.446 -2.428 -6.669 1.00 0.00 O ATOM 128 CB ASP A 66 -3.295 -0.865 -6.279 1.00 0.00 C ATOM 129 CG ASP A 66 -3.580 -0.810 -7.767 1.00 0.00 C ATOM 130 OD1 ASP A 66 -4.276 -1.715 -8.273 1.00 0.00 O ATOM 131 OD2 ASP A 66 -3.108 0.139 -8.427 1.00 0.00 O ATOM 0 H ASP A 66 -3.538 -1.862 -3.953 1.00 0.00 H new ATOM 0 HA ASP A 66 -2.958 -2.952 -6.605 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -4.218 -0.685 -5.728 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -2.604 -0.065 -6.014 1.00 0.00 H new ATOM 135 N ASN A 67 -0.720 -1.671 -4.561 1.00 0.00 N ATOM 136 CA ASN A 67 0.691 -1.538 -4.261 1.00 0.00 C ATOM 137 C ASN A 67 1.002 -2.435 -3.068 1.00 0.00 C ATOM 138 O ASN A 67 1.163 -1.960 -1.945 1.00 0.00 O ATOM 139 CB ASN A 67 0.977 -0.088 -3.916 1.00 0.00 C ATOM 140 CG ASN A 67 0.181 0.876 -4.761 1.00 0.00 C ATOM 141 OD1 ASN A 67 0.675 1.419 -5.751 1.00 0.00 O ATOM 142 ND2 ASN A 67 -1.061 1.093 -4.366 1.00 0.00 N ATOM 0 H ASN A 67 -1.329 -1.402 -3.788 1.00 0.00 H new ATOM 0 HA ASN A 67 1.307 -1.830 -5.111 1.00 0.00 H new ATOM 0 HB2 ASN A 67 0.750 0.083 -2.864 1.00 0.00 H new ATOM 0 HB3 ASN A 67 2.041 0.111 -4.049 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -1.657 1.735 -4.888 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -1.423 0.619 -3.539 1.00 0.00 H new ATOM 148 N PRO A 68 1.028 -3.756 -3.291 1.00 0.00 N ATOM 149 CA PRO A 68 1.238 -4.732 -2.224 1.00 0.00 C ATOM 150 C PRO A 68 2.673 -4.946 -1.798 1.00 0.00 C ATOM 151 O PRO A 68 2.921 -5.794 -0.939 1.00 0.00 O ATOM 152 CB PRO A 68 0.681 -6.018 -2.830 1.00 0.00 C ATOM 153 CG PRO A 68 0.926 -5.875 -4.291 1.00 0.00 C ATOM 154 CD PRO A 68 0.789 -4.408 -4.594 1.00 0.00 C ATOM 0 HA PRO A 68 0.760 -4.389 -1.306 1.00 0.00 H new ATOM 0 HB2 PRO A 68 1.183 -6.897 -2.427 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -0.381 -6.131 -2.614 1.00 0.00 H new ATOM 0 HG2 PRO A 68 1.919 -6.237 -4.557 1.00 0.00 H new ATOM 0 HG3 PRO A 68 0.209 -6.461 -4.866 1.00 0.00 H new ATOM 0 HD2 PRO A 68 1.513 -4.085 -5.342 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -0.201 -4.171 -4.985 1.00 0.00 H new ATOM 159 N GLU A 69 3.637 -4.222 -2.362 1.00 0.00 N ATOM 160 CA GLU A 69 5.003 -4.472 -1.928 1.00 0.00 C ATOM 161 C GLU A 69 5.583 -3.361 -1.055 1.00 0.00 C ATOM 162 O GLU A 69 5.952 -3.634 0.089 1.00 0.00 O ATOM 163 CB GLU A 69 5.901 -4.680 -3.151 1.00 0.00 C ATOM 164 CG GLU A 69 6.470 -6.086 -3.253 1.00 0.00 C ATOM 165 CD GLU A 69 7.592 -6.188 -4.268 1.00 0.00 C ATOM 166 OE1 GLU A 69 7.325 -5.982 -5.470 1.00 0.00 O ATOM 167 OE2 GLU A 69 8.738 -6.475 -3.860 1.00 0.00 O ATOM 0 H GLU A 69 3.511 -3.503 -3.075 1.00 0.00 H new ATOM 0 HA GLU A 69 4.971 -5.370 -1.310 1.00 0.00 H new ATOM 0 HB2 GLU A 69 5.329 -4.462 -4.053 1.00 0.00 H new ATOM 0 HB3 GLU A 69 6.723 -3.966 -3.114 1.00 0.00 H new ATOM 0 HG2 GLU A 69 6.840 -6.396 -2.276 1.00 0.00 H new ATOM 0 HG3 GLU A 69 5.673 -6.778 -3.527 1.00 0.00 H new ATOM 172 N THR A 70 5.652 -2.113 -1.528 1.00 0.00 N ATOM 173 CA THR A 70 6.177 -1.069 -0.660 1.00 0.00 C ATOM 174 C THR A 70 5.670 0.311 -0.935 1.00 0.00 C ATOM 175 O THR A 70 5.626 1.148 -0.033 1.00 0.00 O ATOM 176 CB THR A 70 7.704 -1.097 -0.632 1.00 0.00 C ATOM 177 OG1 THR A 70 8.200 -0.346 0.462 1.00 0.00 O ATOM 178 CG2 THR A 70 8.338 -0.550 -1.894 1.00 0.00 C ATOM 0 H THR A 70 5.365 -1.815 -2.460 1.00 0.00 H new ATOM 0 HA THR A 70 5.788 -1.312 0.329 1.00 0.00 H new ATOM 0 HB THR A 70 7.971 -2.150 -0.540 1.00 0.00 H new ATOM 0 HG1 THR A 70 9.179 -0.378 0.463 1.00 0.00 H new ATOM 0 HG21 THR A 70 9.423 -0.599 -1.807 1.00 0.00 H new ATOM 0 HG22 THR A 70 8.015 -1.143 -2.750 1.00 0.00 H new ATOM 0 HG23 THR A 70 8.032 0.487 -2.035 1.00 0.00 H new