USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 76 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 87 THR OG1 : rot -16:sc= 0.652 USER MOD Single : A 93 TYR OH : rot 180:sc= 0 USER MOD Single : A 97 THR OG1 : rot 71:sc= 1.09 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 87 0.671 7.044 3.624 1.00 0.00 N ATOM 2 CA THR A 87 0.643 7.894 2.444 1.00 0.00 C ATOM 3 C THR A 87 1.209 7.141 1.232 1.00 0.00 C ATOM 4 O THR A 87 2.194 7.555 0.622 1.00 0.00 O ATOM 5 CB THR A 87 1.435 9.167 2.789 1.00 0.00 C ATOM 6 OG1 THR A 87 2.540 8.820 3.608 1.00 0.00 O ATOM 7 CG2 THR A 87 0.556 10.138 3.583 1.00 0.00 C ATOM 0 HA THR A 87 -0.374 8.173 2.167 1.00 0.00 H new ATOM 0 HB THR A 87 1.765 9.634 1.861 1.00 0.00 H new ATOM 0 HG1 THR A 87 2.410 7.918 3.968 1.00 0.00 H new ATOM 0 HG21 THR A 87 1.128 11.035 3.821 1.00 0.00 H new ATOM 0 HG22 THR A 87 -0.315 10.411 2.987 1.00 0.00 H new ATOM 0 HG23 THR A 87 0.229 9.660 4.507 1.00 0.00 H new ATOM 17 N CYS A 88 0.580 6.016 0.894 1.00 0.00 N ATOM 18 CA CYS A 88 0.982 5.139 -0.194 1.00 0.00 C ATOM 19 C CYS A 88 0.288 5.554 -1.497 1.00 0.00 C ATOM 20 O CYS A 88 -0.569 6.436 -1.494 1.00 0.00 O ATOM 21 CB CYS A 88 0.606 3.704 0.184 1.00 0.00 C ATOM 22 SG CYS A 88 1.480 2.429 -0.750 1.00 0.00 S ATOM 0 H CYS A 88 -0.248 5.684 1.388 1.00 0.00 H new ATOM 0 HA CYS A 88 2.058 5.209 -0.355 1.00 0.00 H new ATOM 0 HB2 CYS A 88 0.803 3.558 1.246 1.00 0.00 H new ATOM 0 HB3 CYS A 88 -0.466 3.573 0.038 1.00 0.00 H new ATOM 27 N GLU A 89 0.610 4.878 -2.604 1.00 0.00 N ATOM 28 CA GLU A 89 -0.248 4.840 -3.780 1.00 0.00 C ATOM 29 C GLU A 89 -1.561 4.116 -3.433 1.00 0.00 C ATOM 30 O GLU A 89 -1.805 3.772 -2.277 1.00 0.00 O ATOM 31 CB GLU A 89 0.499 4.129 -4.923 1.00 0.00 C ATOM 32 CG GLU A 89 1.874 4.748 -5.218 1.00 0.00 C ATOM 33 CD GLU A 89 1.784 6.233 -5.558 1.00 0.00 C ATOM 34 OE1 GLU A 89 0.972 6.560 -6.450 1.00 0.00 O ATOM 35 OE2 GLU A 89 2.523 7.011 -4.918 1.00 0.00 O ATOM 0 H GLU A 89 1.473 4.344 -2.705 1.00 0.00 H new ATOM 0 HA GLU A 89 -0.495 5.851 -4.104 1.00 0.00 H new ATOM 0 HB2 GLU A 89 0.628 3.077 -4.667 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -0.111 4.165 -5.826 1.00 0.00 H new ATOM 0 HG2 GLU A 89 2.522 4.615 -4.352 1.00 0.00 H new ATOM 0 HG3 GLU A 89 2.338 4.216 -6.048 1.00 0.00 H new ATOM 42 N ILE A 90 -2.404 3.853 -4.439 1.00 0.00 N ATOM 43 CA ILE A 90 -3.686 3.169 -4.274 1.00 0.00 C ATOM 44 C ILE A 90 -3.482 1.681 -3.935 1.00 0.00 C ATOM 45 O ILE A 90 -3.768 0.789 -4.728 1.00 0.00 O ATOM 46 CB ILE A 90 -4.582 3.442 -5.506 1.00 0.00 C ATOM 47 CG1 ILE A 90 -6.008 2.877 -5.375 1.00 0.00 C ATOM 48 CG2 ILE A 90 -3.975 2.954 -6.833 1.00 0.00 C ATOM 49 CD1 ILE A 90 -6.746 3.373 -4.128 1.00 0.00 C ATOM 0 H ILE A 90 -2.208 4.115 -5.405 1.00 0.00 H new ATOM 0 HA ILE A 90 -4.223 3.571 -3.415 1.00 0.00 H new ATOM 0 HB ILE A 90 -4.642 4.530 -5.530 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -6.582 3.150 -6.261 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -5.959 1.788 -5.350 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -4.659 3.180 -7.651 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -3.024 3.459 -7.006 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -3.811 1.878 -6.784 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -7.744 2.936 -4.098 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -6.193 3.077 -3.236 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -6.826 4.460 -4.161 1.00 0.00 H new ATOM 61 N CYS A 91 -2.978 1.414 -2.731 1.00 0.00 N ATOM 62 CA CYS A 91 -2.655 0.089 -2.229 1.00 0.00 C ATOM 63 C CYS A 91 -3.595 -0.231 -1.076 1.00 0.00 C ATOM 64 O CYS A 91 -3.665 0.527 -0.112 1.00 0.00 O ATOM 65 CB CYS A 91 -1.207 0.067 -1.724 1.00 0.00 C ATOM 66 SG CYS A 91 0.055 0.023 -3.018 1.00 0.00 S ATOM 0 H CYS A 91 -2.777 2.150 -2.054 1.00 0.00 H new ATOM 0 HA CYS A 91 -2.767 -0.648 -3.024 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -1.041 0.949 -1.106 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -1.076 -0.803 -1.080 1.00 0.00 H new ATOM 71 N ALA A 92 -4.281 -1.378 -1.141 1.00 0.00 N ATOM 72 CA ALA A 92 -5.043 -1.897 -0.008 1.00 0.00 C ATOM 73 C ALA A 92 -4.134 -2.026 1.218 1.00 0.00 C ATOM 74 O ALA A 92 -4.532 -1.729 2.344 1.00 0.00 O ATOM 75 CB ALA A 92 -5.656 -3.250 -0.380 1.00 0.00 C ATOM 0 H ALA A 92 -4.321 -1.965 -1.974 1.00 0.00 H new ATOM 0 HA ALA A 92 -5.849 -1.206 0.238 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -6.224 -3.637 0.466 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -6.319 -3.126 -1.236 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -4.862 -3.952 -0.635 1.00 0.00 H new ATOM 81 N TYR A 93 -2.889 -2.448 0.986 1.00 0.00 N ATOM 82 CA TYR A 93 -1.849 -2.412 1.995 1.00 0.00 C ATOM 83 C TYR A 93 -1.514 -0.959 2.328 1.00 0.00 C ATOM 84 O TYR A 93 -0.566 -0.392 1.788 1.00 0.00 O ATOM 85 CB TYR A 93 -0.600 -3.150 1.508 1.00 0.00 C ATOM 86 CG TYR A 93 -0.786 -4.632 1.258 1.00 0.00 C ATOM 87 CD1 TYR A 93 -1.303 -5.083 0.030 1.00 0.00 C ATOM 88 CD2 TYR A 93 -0.428 -5.565 2.249 1.00 0.00 C ATOM 89 CE1 TYR A 93 -1.447 -6.460 -0.213 1.00 0.00 C ATOM 90 CE2 TYR A 93 -0.560 -6.941 2.000 1.00 0.00 C ATOM 91 CZ TYR A 93 -1.051 -7.389 0.764 1.00 0.00 C ATOM 92 OH TYR A 93 -1.151 -8.726 0.522 1.00 0.00 O ATOM 0 H TYR A 93 -2.582 -2.823 0.089 1.00 0.00 H new ATOM 0 HA TYR A 93 -2.208 -2.913 2.894 1.00 0.00 H new ATOM 0 HB2 TYR A 93 -0.257 -2.682 0.585 1.00 0.00 H new ATOM 0 HB3 TYR A 93 0.192 -3.018 2.246 1.00 0.00 H new ATOM 0 HD1 TYR A 93 -1.590 -4.369 -0.728 1.00 0.00 H new ATOM 0 HD2 TYR A 93 -0.052 -5.223 3.202 1.00 0.00 H new ATOM 0 HE1 TYR A 93 -1.861 -6.803 -1.149 1.00 0.00 H new ATOM 0 HE2 TYR A 93 -0.283 -7.656 2.761 1.00 0.00 H new ATOM 0 HH TYR A 93 -0.833 -9.225 1.303 1.00 0.00 H new ATOM 102 N ALA A 94 -2.270 -0.376 3.256 1.00 0.00 N ATOM 103 CA ALA A 94 -2.044 0.972 3.772 1.00 0.00 C ATOM 104 C ALA A 94 -0.599 1.150 4.257 1.00 0.00 C ATOM 105 O ALA A 94 -0.006 2.212 4.088 1.00 0.00 O ATOM 106 CB ALA A 94 -3.037 1.259 4.900 1.00 0.00 C ATOM 0 H ALA A 94 -3.075 -0.838 3.679 1.00 0.00 H new ATOM 0 HA ALA A 94 -2.203 1.686 2.964 1.00 0.00 H new ATOM 0 HB1 ALA A 94 -2.869 2.265 5.286 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -4.055 1.182 4.517 1.00 0.00 H new ATOM 0 HB3 ALA A 94 -2.896 0.535 5.702 1.00 0.00 H new ATOM 112 N ALA A 95 -0.016 0.087 4.826 1.00 0.00 N ATOM 113 CA ALA A 95 1.375 0.054 5.268 1.00 0.00 C ATOM 114 C ALA A 95 2.385 0.119 4.108 1.00 0.00 C ATOM 115 O ALA A 95 3.589 0.075 4.344 1.00 0.00 O ATOM 116 CB ALA A 95 1.600 -1.212 6.101 1.00 0.00 C ATOM 0 H ALA A 95 -0.512 -0.789 4.993 1.00 0.00 H new ATOM 0 HA ALA A 95 1.551 0.946 5.869 1.00 0.00 H new ATOM 0 HB1 ALA A 95 2.636 -1.247 6.437 1.00 0.00 H new ATOM 0 HB2 ALA A 95 0.938 -1.200 6.967 1.00 0.00 H new ATOM 0 HB3 ALA A 95 1.386 -2.091 5.493 1.00 0.00 H new ATOM 122 N CYS A 96 1.915 0.189 2.859 1.00 0.00 N ATOM 123 CA CYS A 96 2.723 0.399 1.664 1.00 0.00 C ATOM 124 C CYS A 96 3.825 -0.649 1.528 1.00 0.00 C ATOM 125 O CYS A 96 4.931 -0.361 1.078 1.00 0.00 O ATOM 126 CB CYS A 96 3.266 1.832 1.644 1.00 0.00 C ATOM 127 SG CYS A 96 3.430 2.519 -0.019 1.00 0.00 S ATOM 0 H CYS A 96 0.921 0.097 2.649 1.00 0.00 H new ATOM 0 HA CYS A 96 2.086 0.271 0.788 1.00 0.00 H new ATOM 0 HB2 CYS A 96 2.604 2.471 2.229 1.00 0.00 H new ATOM 0 HB3 CYS A 96 4.240 1.850 2.133 1.00 0.00 H new ATOM 132 N THR A 97 3.505 -1.877 1.939 1.00 0.00 N ATOM 133 CA THR A 97 4.418 -3.001 2.016 1.00 0.00 C ATOM 134 C THR A 97 3.656 -4.215 1.494 1.00 0.00 C ATOM 135 O THR A 97 2.493 -4.396 1.846 1.00 0.00 O ATOM 136 CB THR A 97 4.854 -3.190 3.478 1.00 0.00 C ATOM 137 OG1 THR A 97 5.438 -2.000 3.972 1.00 0.00 O ATOM 138 CG2 THR A 97 5.890 -4.308 3.619 1.00 0.00 C ATOM 0 H THR A 97 2.560 -2.118 2.238 1.00 0.00 H new ATOM 0 HA THR A 97 5.320 -2.848 1.423 1.00 0.00 H new ATOM 0 HB THR A 97 3.959 -3.450 4.044 1.00 0.00 H new ATOM 0 HG1 THR A 97 4.743 -1.320 4.094 1.00 0.00 H new ATOM 0 HG21 THR A 97 6.173 -4.411 4.666 1.00 0.00 H new ATOM 0 HG22 THR A 97 5.463 -5.246 3.264 1.00 0.00 H new ATOM 0 HG23 THR A 97 6.772 -4.064 3.027 1.00 0.00 H new ATOM 146 N GLY A 98 4.285 -5.018 0.633 1.00 0.00 N ATOM 147 CA GLY A 98 3.653 -6.189 0.038 1.00 0.00 C ATOM 148 C GLY A 98 2.462 -5.821 -0.850 1.00 0.00 C ATOM 149 O GLY A 98 1.538 -6.616 -1.002 1.00 0.00 O ATOM 0 H GLY A 98 5.248 -4.871 0.331 1.00 0.00 H new ATOM 0 HA2 GLY A 98 4.389 -6.735 -0.553 1.00 0.00 H new ATOM 0 HA3 GLY A 98 3.319 -6.860 0.830 1.00 0.00 H new ATOM 153 N CYS A 99 2.497 -4.634 -1.463 1.00 0.00 N ATOM 154 CA CYS A 99 1.465 -4.176 -2.386 1.00 0.00 C ATOM 155 C CYS A 99 1.793 -4.625 -3.808 1.00 0.00 C ATOM 156 O CYS A 99 0.858 -5.159 -4.482 1.00 0.00 O ATOM 157 CB CYS A 99 1.347 -2.652 -2.331 1.00 0.00 C ATOM 158 SG CYS A 99 0.143 -1.995 -3.509 1.00 0.00 S ATOM 159 OXT CYS A 99 2.982 -4.428 -4.213 1.00 0.00 O ATOM 0 H CYS A 99 3.251 -3.961 -1.328 1.00 0.00 H new ATOM 0 HA CYS A 99 0.512 -4.614 -2.090 1.00 0.00 H new ATOM 0 HB2 CYS A 99 1.062 -2.351 -1.323 1.00 0.00 H new ATOM 0 HB3 CYS A 99 2.323 -2.210 -2.532 1.00 0.00 H new TER 164 CYS A 99