USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 67 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 93 TYR OH : rot 180:sc= 0 USER MOD Single : A 97 THR OG1 : rot 180:sc= 0.265 USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 88 1.522 4.577 1.261 1.00 0.00 N ATOM 18 CA CYS A 88 0.766 3.339 1.382 1.00 0.00 C ATOM 19 C CYS A 88 0.065 3.275 2.738 1.00 0.00 C ATOM 20 O CYS A 88 -0.126 2.191 3.281 1.00 0.00 O ATOM 21 CB CYS A 88 1.683 2.135 1.138 1.00 0.00 C ATOM 22 SG CYS A 88 2.084 1.873 -0.596 1.00 0.00 S ATOM 0 HA CYS A 88 -0.012 3.312 0.620 1.00 0.00 H new ATOM 0 HB2 CYS A 88 2.607 2.274 1.699 1.00 0.00 H new ATOM 0 HB3 CYS A 88 1.203 1.238 1.531 1.00 0.00 H new ATOM 27 N GLU A 89 -0.377 4.427 3.259 1.00 0.00 N ATOM 28 CA GLU A 89 -1.117 4.500 4.517 1.00 0.00 C ATOM 29 C GLU A 89 -2.301 3.524 4.511 1.00 0.00 C ATOM 30 O GLU A 89 -2.591 2.891 5.521 1.00 0.00 O ATOM 31 CB GLU A 89 -1.581 5.948 4.750 1.00 0.00 C ATOM 32 CG GLU A 89 -2.190 6.173 6.143 1.00 0.00 C ATOM 33 CD GLU A 89 -1.187 5.941 7.272 1.00 0.00 C ATOM 34 OE1 GLU A 89 -0.036 6.408 7.118 1.00 0.00 O ATOM 35 OE2 GLU A 89 -1.589 5.307 8.271 1.00 0.00 O ATOM 0 H GLU A 89 -0.229 5.334 2.816 1.00 0.00 H new ATOM 0 HA GLU A 89 -0.464 4.206 5.339 1.00 0.00 H new ATOM 0 HB2 GLU A 89 -0.733 6.620 4.619 1.00 0.00 H new ATOM 0 HB3 GLU A 89 -2.318 6.213 3.992 1.00 0.00 H new ATOM 0 HG2 GLU A 89 -2.573 7.192 6.207 1.00 0.00 H new ATOM 0 HG3 GLU A 89 -3.040 5.504 6.275 1.00 0.00 H new ATOM 42 N ILE A 90 -2.964 3.402 3.357 1.00 0.00 N ATOM 43 CA ILE A 90 -4.046 2.456 3.119 1.00 0.00 C ATOM 44 C ILE A 90 -3.662 1.476 2.003 1.00 0.00 C ATOM 45 O ILE A 90 -4.515 1.060 1.225 1.00 0.00 O ATOM 46 CB ILE A 90 -5.367 3.206 2.841 1.00 0.00 C ATOM 47 CG1 ILE A 90 -5.371 4.095 1.577 1.00 0.00 C ATOM 48 CG2 ILE A 90 -5.813 3.987 4.085 1.00 0.00 C ATOM 49 CD1 ILE A 90 -4.783 5.506 1.724 1.00 0.00 C ATOM 0 H ILE A 90 -2.753 3.978 2.542 1.00 0.00 H new ATOM 0 HA ILE A 90 -4.212 1.858 4.015 1.00 0.00 H new ATOM 0 HB ILE A 90 -6.097 2.429 2.617 1.00 0.00 H new ATOM 0 HG12 ILE A 90 -4.818 3.576 0.794 1.00 0.00 H new ATOM 0 HG13 ILE A 90 -6.400 4.190 1.231 1.00 0.00 H new ATOM 0 HG21 ILE A 90 -6.745 4.510 3.872 1.00 0.00 H new ATOM 0 HG22 ILE A 90 -5.966 3.295 4.913 1.00 0.00 H new ATOM 0 HG23 ILE A 90 -5.045 4.711 4.355 1.00 0.00 H new ATOM 0 HD11 ILE A 90 -4.844 6.027 0.769 1.00 0.00 H new ATOM 0 HD12 ILE A 90 -5.347 6.059 2.476 1.00 0.00 H new ATOM 0 HD13 ILE A 90 -3.740 5.435 2.032 1.00 0.00 H new ATOM 61 N CYS A 91 -2.376 1.105 1.919 1.00 0.00 N ATOM 62 CA CYS A 91 -1.858 0.145 0.943 1.00 0.00 C ATOM 63 C CYS A 91 -2.310 0.486 -0.481 1.00 0.00 C ATOM 64 O CYS A 91 -2.789 -0.368 -1.222 1.00 0.00 O ATOM 65 CB CYS A 91 -2.222 -1.286 1.355 1.00 0.00 C ATOM 66 SG CYS A 91 -1.323 -1.898 2.796 1.00 0.00 S ATOM 0 H CYS A 91 -1.656 1.473 2.541 1.00 0.00 H new ATOM 0 HA CYS A 91 -0.770 0.213 0.935 1.00 0.00 H new ATOM 0 HB2 CYS A 91 -3.291 -1.331 1.563 1.00 0.00 H new ATOM 0 HB3 CYS A 91 -2.033 -1.953 0.514 1.00 0.00 H new ATOM 71 N ALA A 92 -2.143 1.756 -0.862 1.00 0.00 N ATOM 72 CA ALA A 92 -2.614 2.281 -2.138 1.00 0.00 C ATOM 73 C ALA A 92 -1.987 1.547 -3.328 1.00 0.00 C ATOM 74 O ALA A 92 -2.665 1.280 -4.317 1.00 0.00 O ATOM 75 CB ALA A 92 -2.317 3.781 -2.208 1.00 0.00 C ATOM 0 H ALA A 92 -1.672 2.452 -0.284 1.00 0.00 H new ATOM 0 HA ALA A 92 -3.690 2.117 -2.199 1.00 0.00 H new ATOM 0 HB1 ALA A 92 -2.668 4.177 -3.161 1.00 0.00 H new ATOM 0 HB2 ALA A 92 -2.829 4.292 -1.392 1.00 0.00 H new ATOM 0 HB3 ALA A 92 -1.243 3.944 -2.121 1.00 0.00 H new ATOM 81 N TYR A 93 -0.690 1.241 -3.241 1.00 0.00 N ATOM 82 CA TYR A 93 0.040 0.548 -4.293 1.00 0.00 C ATOM 83 C TYR A 93 0.137 -0.928 -3.924 1.00 0.00 C ATOM 84 O TYR A 93 0.630 -1.248 -2.848 1.00 0.00 O ATOM 85 CB TYR A 93 1.442 1.151 -4.438 1.00 0.00 C ATOM 86 CG TYR A 93 1.449 2.589 -4.917 1.00 0.00 C ATOM 87 CD1 TYR A 93 1.285 3.643 -3.999 1.00 0.00 C ATOM 88 CD2 TYR A 93 1.614 2.874 -6.285 1.00 0.00 C ATOM 89 CE1 TYR A 93 1.273 4.974 -4.448 1.00 0.00 C ATOM 90 CE2 TYR A 93 1.623 4.207 -6.730 1.00 0.00 C ATOM 91 CZ TYR A 93 1.456 5.257 -5.812 1.00 0.00 C ATOM 92 OH TYR A 93 1.472 6.546 -6.251 1.00 0.00 O ATOM 0 H TYR A 93 -0.117 1.471 -2.429 1.00 0.00 H new ATOM 0 HA TYR A 93 -0.481 0.656 -5.244 1.00 0.00 H new ATOM 0 HB2 TYR A 93 1.951 1.097 -3.475 1.00 0.00 H new ATOM 0 HB3 TYR A 93 2.017 0.543 -5.137 1.00 0.00 H new ATOM 0 HD1 TYR A 93 1.168 3.428 -2.947 1.00 0.00 H new ATOM 0 HD2 TYR A 93 1.734 2.068 -6.994 1.00 0.00 H new ATOM 0 HE1 TYR A 93 1.123 5.780 -3.745 1.00 0.00 H new ATOM 0 HE2 TYR A 93 1.758 4.424 -7.779 1.00 0.00 H new ATOM 0 HH TYR A 93 1.610 6.559 -7.221 1.00 0.00 H new ATOM 102 N ALA A 94 -0.273 -1.824 -4.827 1.00 0.00 N ATOM 103 CA ALA A 94 -0.207 -3.271 -4.619 1.00 0.00 C ATOM 104 C ALA A 94 1.191 -3.739 -4.194 1.00 0.00 C ATOM 105 O ALA A 94 1.322 -4.706 -3.447 1.00 0.00 O ATOM 106 CB ALA A 94 -0.648 -3.987 -5.898 1.00 0.00 C ATOM 0 H ALA A 94 -0.664 -1.561 -5.732 1.00 0.00 H new ATOM 0 HA ALA A 94 -0.882 -3.523 -3.801 1.00 0.00 H new ATOM 0 HB1 ALA A 94 -0.600 -5.065 -5.746 1.00 0.00 H new ATOM 0 HB2 ALA A 94 -1.671 -3.700 -6.141 1.00 0.00 H new ATOM 0 HB3 ALA A 94 0.012 -3.706 -6.718 1.00 0.00 H new ATOM 112 N ALA A 95 2.234 -3.043 -4.665 1.00 0.00 N ATOM 113 CA ALA A 95 3.616 -3.247 -4.244 1.00 0.00 C ATOM 114 C ALA A 95 3.735 -3.306 -2.716 1.00 0.00 C ATOM 115 O ALA A 95 4.463 -4.138 -2.176 1.00 0.00 O ATOM 116 CB ALA A 95 4.482 -2.116 -4.805 1.00 0.00 C ATOM 0 H ALA A 95 2.133 -2.308 -5.364 1.00 0.00 H new ATOM 0 HA ALA A 95 3.962 -4.204 -4.633 1.00 0.00 H new ATOM 0 HB1 ALA A 95 5.517 -2.262 -4.494 1.00 0.00 H new ATOM 0 HB2 ALA A 95 4.426 -2.120 -5.894 1.00 0.00 H new ATOM 0 HB3 ALA A 95 4.121 -1.160 -4.427 1.00 0.00 H new ATOM 122 N CYS A 96 3.001 -2.438 -2.014 1.00 0.00 N ATOM 123 CA CYS A 96 2.885 -2.449 -0.564 1.00 0.00 C ATOM 124 C CYS A 96 1.982 -3.617 -0.170 1.00 0.00 C ATOM 125 O CYS A 96 0.843 -3.422 0.247 1.00 0.00 O ATOM 126 CB CYS A 96 2.339 -1.106 -0.080 1.00 0.00 C ATOM 127 SG CYS A 96 3.413 0.292 -0.472 1.00 0.00 S ATOM 0 H CYS A 96 2.461 -1.693 -2.454 1.00 0.00 H new ATOM 0 HA CYS A 96 3.858 -2.585 -0.091 1.00 0.00 H new ATOM 0 HB2 CYS A 96 1.360 -0.938 -0.528 1.00 0.00 H new ATOM 0 HB3 CYS A 96 2.193 -1.150 0.999 1.00 0.00 H new ATOM 132 N THR A 97 2.497 -4.832 -0.362 1.00 0.00 N ATOM 133 CA THR A 97 1.755 -6.071 -0.194 1.00 0.00 C ATOM 134 C THR A 97 1.614 -6.432 1.292 1.00 0.00 C ATOM 135 O THR A 97 1.607 -5.560 2.161 1.00 0.00 O ATOM 136 CB THR A 97 2.394 -7.167 -1.070 1.00 0.00 C ATOM 137 OG1 THR A 97 1.600 -8.340 -1.056 1.00 0.00 O ATOM 138 CG2 THR A 97 3.823 -7.529 -0.645 1.00 0.00 C ATOM 0 H THR A 97 3.466 -4.980 -0.645 1.00 0.00 H new ATOM 0 HA THR A 97 0.729 -5.955 -0.544 1.00 0.00 H new ATOM 0 HB THR A 97 2.445 -6.751 -2.076 1.00 0.00 H new ATOM 0 HG1 THR A 97 2.019 -9.025 -1.618 1.00 0.00 H new ATOM 0 HG21 THR A 97 4.213 -8.306 -1.303 1.00 0.00 H new ATOM 0 HG22 THR A 97 4.457 -6.645 -0.712 1.00 0.00 H new ATOM 0 HG23 THR A 97 3.816 -7.894 0.382 1.00 0.00 H new ATOM 146 N GLY A 98 1.417 -7.717 1.599 1.00 0.00 N ATOM 147 CA GLY A 98 0.924 -8.157 2.898 1.00 0.00 C ATOM 148 C GLY A 98 -0.574 -7.867 2.954 1.00 0.00 C ATOM 149 O GLY A 98 -1.389 -8.782 3.042 1.00 0.00 O ATOM 0 H GLY A 98 1.597 -8.481 0.948 1.00 0.00 H new ATOM 0 HA2 GLY A 98 1.112 -9.222 3.037 1.00 0.00 H new ATOM 0 HA3 GLY A 98 1.444 -7.634 3.701 1.00 0.00 H new ATOM 153 N CYS A 99 -0.930 -6.588 2.805 1.00 0.00 N ATOM 154 CA CYS A 99 -2.235 -6.177 2.300 1.00 0.00 C ATOM 155 C CYS A 99 -2.582 -6.970 1.035 1.00 0.00 C ATOM 156 O CYS A 99 -1.661 -7.118 0.174 1.00 0.00 O ATOM 157 CB CYS A 99 -2.205 -4.684 1.963 1.00 0.00 C ATOM 158 SG CYS A 99 -2.432 -3.563 3.359 1.00 0.00 S ATOM 159 OXT CYS A 99 -3.771 -7.402 0.930 1.00 0.00 O ATOM 0 H CYS A 99 -0.315 -5.807 3.034 1.00 0.00 H new ATOM 0 HA CYS A 99 -2.988 -6.370 3.065 1.00 0.00 H new ATOM 0 HB2 CYS A 99 -1.250 -4.456 1.489 1.00 0.00 H new ATOM 0 HB3 CYS A 99 -2.983 -4.481 1.227 1.00 0.00 H new