USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 81 hydrogens (2 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 1 GLU N :NH3+ -151:sc= -0.989 (180deg=-2.53!) USER MOD Single : A 4 ASN : amide:sc= -0.399 K(o=-0.4,f=-6.7!) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc= -0.0319 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -9.145 3.243 0.955 1.00 0.00 N ATOM 2 CA GLU A 1 -7.818 2.577 1.089 1.00 0.00 C ATOM 3 C GLU A 1 -7.092 2.986 2.363 1.00 0.00 C ATOM 4 O GLU A 1 -7.017 4.153 2.697 1.00 0.00 O ATOM 5 CB GLU A 1 -6.898 2.925 -0.099 1.00 0.00 C ATOM 6 CG GLU A 1 -7.247 2.059 -1.309 1.00 0.00 C ATOM 7 CD GLU A 1 -8.685 2.337 -1.788 1.00 0.00 C ATOM 8 OE1 GLU A 1 -8.856 3.362 -2.428 1.00 0.00 O ATOM 9 OE2 GLU A 1 -9.531 1.511 -1.485 1.00 0.00 O ATOM 0 H1 GLU A 1 -9.787 2.631 0.412 1.00 0.00 H new ATOM 0 H2 GLU A 1 -9.545 3.413 1.900 1.00 0.00 H new ATOM 0 H3 GLU A 1 -9.030 4.150 0.459 1.00 0.00 H new ATOM 0 HA GLU A 1 -8.026 1.507 1.115 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -7.005 3.979 -0.354 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -5.856 2.769 0.181 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -6.545 2.258 -2.119 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -7.143 1.005 -1.049 1.00 0.00 H new ATOM 18 N CYS A 2 -6.577 1.986 3.031 1.00 0.00 N ATOM 19 CA CYS A 2 -5.829 2.221 4.295 1.00 0.00 C ATOM 20 C CYS A 2 -5.068 0.945 4.612 1.00 0.00 C ATOM 21 O CYS A 2 -5.707 -0.025 4.977 1.00 0.00 O ATOM 22 CB CYS A 2 -6.797 2.525 5.437 1.00 0.00 C ATOM 23 SG CYS A 2 -6.026 3.189 6.933 1.00 0.00 S ATOM 0 H CYS A 2 -6.645 1.008 2.749 1.00 0.00 H new ATOM 0 HA CYS A 2 -5.154 3.069 4.182 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.542 3.238 5.083 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.330 1.610 5.696 1.00 0.00 H new ATOM 28 N CYS A 3 -3.754 0.968 4.476 1.00 0.00 N ATOM 29 CA CYS A 3 -2.926 -0.253 4.756 1.00 0.00 C ATOM 30 C CYS A 3 -3.705 -1.427 4.162 1.00 0.00 C ATOM 31 O CYS A 3 -4.008 -2.397 4.826 1.00 0.00 O ATOM 32 CB CYS A 3 -2.749 -0.448 6.281 1.00 0.00 C ATOM 33 SG CYS A 3 -1.469 0.474 7.164 1.00 0.00 S ATOM 0 H CYS A 3 -3.221 1.786 4.181 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.929 -0.168 4.324 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.703 -0.211 6.752 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.563 -1.508 6.453 1.00 0.00 H new ATOM 38 N ASN A 4 -4.009 -1.266 2.902 1.00 0.00 N ATOM 39 CA ASN A 4 -4.778 -2.298 2.166 1.00 0.00 C ATOM 40 C ASN A 4 -3.923 -3.242 1.297 1.00 0.00 C ATOM 41 O ASN A 4 -3.320 -2.788 0.346 1.00 0.00 O ATOM 42 CB ASN A 4 -5.803 -1.588 1.291 1.00 0.00 C ATOM 43 CG ASN A 4 -5.186 -0.372 0.578 1.00 0.00 C ATOM 44 OD1 ASN A 4 -5.017 0.685 1.153 1.00 0.00 O ATOM 45 ND2 ASN A 4 -4.835 -0.481 -0.673 1.00 0.00 N ATOM 0 H ASN A 4 -3.751 -0.449 2.348 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.245 -2.939 2.914 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -6.197 -2.285 0.551 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -6.645 -1.264 1.903 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -4.423 0.316 -1.159 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -4.972 -1.363 -1.166 1.00 0.00 H new ATOM 52 N PRO A 5 -3.894 -4.516 1.617 1.00 0.00 N ATOM 53 CA PRO A 5 -4.732 -5.170 2.662 1.00 0.00 C ATOM 54 C PRO A 5 -4.133 -5.024 4.077 1.00 0.00 C ATOM 55 O PRO A 5 -4.854 -5.109 5.052 1.00 0.00 O ATOM 56 CB PRO A 5 -4.831 -6.615 2.223 1.00 0.00 C ATOM 57 CG PRO A 5 -3.582 -6.877 1.350 1.00 0.00 C ATOM 58 CD PRO A 5 -2.996 -5.505 0.950 1.00 0.00 C ATOM 0 HA PRO A 5 -5.713 -4.703 2.744 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -4.854 -7.284 3.083 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.747 -6.790 1.658 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -2.846 -7.462 1.901 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -3.848 -7.453 0.464 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.965 -5.398 1.288 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -2.992 -5.373 -0.132 1.00 0.00 H new ATOM 66 N ALA A 6 -2.839 -4.809 4.149 1.00 0.00 N ATOM 67 CA ALA A 6 -2.147 -4.651 5.473 1.00 0.00 C ATOM 68 C ALA A 6 -0.780 -3.954 5.294 1.00 0.00 C ATOM 69 O ALA A 6 0.249 -4.489 5.661 1.00 0.00 O ATOM 70 CB ALA A 6 -1.969 -6.054 6.091 1.00 0.00 C ATOM 0 H ALA A 6 -2.225 -4.735 3.338 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.746 -4.026 6.135 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.468 -5.966 7.055 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.946 -6.517 6.231 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.367 -6.672 5.424 1.00 0.00 H new ATOM 76 N CYS A 7 -0.826 -2.768 4.732 1.00 0.00 N ATOM 77 CA CYS A 7 0.403 -1.944 4.474 1.00 0.00 C ATOM 78 C CYS A 7 1.616 -2.751 3.976 1.00 0.00 C ATOM 79 O CYS A 7 2.742 -2.554 4.393 1.00 0.00 O ATOM 80 CB CYS A 7 0.754 -1.149 5.784 1.00 0.00 C ATOM 81 SG CYS A 7 0.039 0.516 5.822 1.00 0.00 S ATOM 0 H CYS A 7 -1.693 -2.322 4.432 1.00 0.00 H new ATOM 0 HA CYS A 7 0.171 -1.263 3.655 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.398 -1.710 6.648 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.837 -1.074 5.877 1.00 0.00 H new ATOM 86 N GLY A 8 1.315 -3.656 3.074 1.00 0.00 N ATOM 87 CA GLY A 8 2.358 -4.535 2.461 1.00 0.00 C ATOM 88 C GLY A 8 3.379 -3.607 1.808 1.00 0.00 C ATOM 89 O GLY A 8 4.564 -3.686 2.065 1.00 0.00 O ATOM 0 H GLY A 8 0.369 -3.824 2.731 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.831 -5.161 3.218 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.916 -5.205 1.724 1.00 0.00 H new ATOM 93 N ARG A 9 2.846 -2.749 0.975 1.00 0.00 N ATOM 94 CA ARG A 9 3.682 -1.753 0.244 1.00 0.00 C ATOM 95 C ARG A 9 3.531 -0.415 0.994 1.00 0.00 C ATOM 96 O ARG A 9 3.922 0.628 0.505 1.00 0.00 O ATOM 97 CB ARG A 9 3.159 -1.654 -1.198 1.00 0.00 C ATOM 98 CG ARG A 9 3.148 -3.061 -1.862 1.00 0.00 C ATOM 99 CD ARG A 9 4.584 -3.607 -2.049 1.00 0.00 C ATOM 100 NE ARG A 9 5.372 -2.646 -2.887 1.00 0.00 N ATOM 101 CZ ARG A 9 5.227 -2.580 -4.188 1.00 0.00 C ATOM 102 NH1 ARG A 9 4.380 -3.358 -4.808 1.00 0.00 N ATOM 103 NH2 ARG A 9 5.953 -1.714 -4.840 1.00 0.00 N ATOM 0 H ARG A 9 1.848 -2.697 0.768 1.00 0.00 H new ATOM 0 HA ARG A 9 4.735 -2.032 0.203 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.153 -1.235 -1.200 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.788 -0.976 -1.775 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.572 -3.751 -1.246 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.649 -3.005 -2.830 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.064 -3.741 -1.080 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.554 -4.586 -2.528 1.00 0.00 H new ATOM 0 HE ARG A 9 6.041 -2.025 -2.431 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.821 -4.028 -4.279 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.278 -3.296 -5.821 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.608 -1.115 -4.336 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.866 -1.636 -5.853 1.00 0.00 H new ATOM 117 N HIS A 10 2.956 -0.516 2.173 1.00 0.00 N ATOM 118 CA HIS A 10 2.703 0.646 3.078 1.00 0.00 C ATOM 119 C HIS A 10 1.904 1.712 2.336 1.00 0.00 C ATOM 120 O HIS A 10 2.352 2.812 2.070 1.00 0.00 O ATOM 121 CB HIS A 10 4.071 1.182 3.567 1.00 0.00 C ATOM 122 CG HIS A 10 4.787 0.026 4.275 1.00 0.00 C ATOM 123 ND1 HIS A 10 4.627 -0.299 5.515 1.00 0.00 N ATOM 124 CD2 HIS A 10 5.706 -0.892 3.796 1.00 0.00 C ATOM 125 CE1 HIS A 10 5.371 -1.321 5.796 1.00 0.00 C ATOM 126 NE2 HIS A 10 6.059 -1.723 4.756 1.00 0.00 N ATOM 0 H HIS A 10 2.638 -1.405 2.558 1.00 0.00 H new ATOM 0 HA HIS A 10 2.113 0.347 3.944 1.00 0.00 H new ATOM 0 HB2 HIS A 10 4.664 1.545 2.727 1.00 0.00 H new ATOM 0 HB3 HIS A 10 3.934 2.023 4.247 1.00 0.00 H new ATOM 0 HD2 HIS A 10 6.079 -0.923 2.783 1.00 0.00 H new ATOM 0 HE1 HIS A 10 5.419 -1.786 6.770 1.00 0.00 H new ATOM 0 HE2 HIS A 10 6.717 -2.501 4.702 1.00 0.00 H new ATOM 134 N TYR A 11 0.705 1.293 2.033 1.00 0.00 N ATOM 135 CA TYR A 11 -0.286 2.127 1.310 1.00 0.00 C ATOM 136 C TYR A 11 -0.653 3.358 2.152 1.00 0.00 C ATOM 137 O TYR A 11 -0.225 3.482 3.285 1.00 0.00 O ATOM 138 CB TYR A 11 -1.536 1.267 1.040 1.00 0.00 C ATOM 139 CG TYR A 11 -1.109 -0.101 0.479 1.00 0.00 C ATOM 140 CD1 TYR A 11 -0.766 -0.245 -0.852 1.00 0.00 C ATOM 141 CD2 TYR A 11 -1.053 -1.206 1.302 1.00 0.00 C ATOM 142 CE1 TYR A 11 -0.373 -1.472 -1.345 1.00 0.00 C ATOM 143 CE2 TYR A 11 -0.661 -2.430 0.809 1.00 0.00 C ATOM 144 CZ TYR A 11 -0.317 -2.572 -0.515 1.00 0.00 C ATOM 145 OH TYR A 11 0.077 -3.802 -1.001 1.00 0.00 O ATOM 0 H TYR A 11 0.362 0.362 2.271 1.00 0.00 H new ATOM 0 HA TYR A 11 0.133 2.477 0.366 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.104 1.133 1.961 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.192 1.773 0.332 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.806 0.610 -1.511 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.319 -1.110 2.344 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.108 -1.572 -2.387 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.623 -3.286 1.467 1.00 0.00 H new ATOM 0 HH TYR A 11 0.058 -4.461 -0.276 1.00 0.00 H new ATOM 155 N SER A 12 -1.439 4.235 1.579 1.00 0.00 N ATOM 156 CA SER A 12 -1.857 5.471 2.315 1.00 0.00 C ATOM 157 C SER A 12 -2.655 5.097 3.573 1.00 0.00 C ATOM 158 O SER A 12 -3.109 3.976 3.678 1.00 0.00 O ATOM 159 CB SER A 12 -2.723 6.335 1.386 1.00 0.00 C ATOM 160 OG SER A 12 -1.869 6.628 0.290 1.00 0.00 O ATOM 0 H SER A 12 -1.810 4.150 0.633 1.00 0.00 H new ATOM 0 HA SER A 12 -0.971 6.028 2.620 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.617 5.801 1.063 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.058 7.245 1.885 1.00 0.00 H new ATOM 0 HG SER A 12 -2.350 7.182 -0.360 1.00 0.00 H new ATOM 166 N CYS A 13 -2.791 6.045 4.475 1.00 0.00 N ATOM 167 CA CYS A 13 -3.545 5.839 5.763 1.00 0.00 C ATOM 168 C CYS A 13 -2.970 4.677 6.600 1.00 0.00 C ATOM 169 O CYS A 13 -2.256 4.883 7.561 1.00 0.00 O ATOM 170 CB CYS A 13 -5.034 5.585 5.410 1.00 0.00 C ATOM 171 SG CYS A 13 -6.243 5.184 6.696 1.00 0.00 S ATOM 0 H CYS A 13 -2.400 6.981 4.370 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.446 6.731 6.381 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.397 6.476 4.898 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.056 4.770 4.686 1.00 0.00 H new HETATM 176 N NH2 A 14 -3.245 3.440 6.285 1.00 0.00 N TER 179 NH2 A 14