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+ 153:sc= 0.467 (180deg=0.0837) USER MOD Single : A 4 ASN : amide:sc= -2.29 K(o=-2.3,f=-0.52) USER MOD Single : A 10 HIS : no HD1:sc= -1.47 X(o=-1.5,f=-1.3) USER MOD Single : A 11 TYR OH : rot 0:sc=-0.00215 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -2.936 5.934 6.825 1.00 0.00 N ATOM 2 CA GLU A 1 -2.432 5.215 5.622 1.00 0.00 C ATOM 3 C GLU A 1 -3.216 3.888 5.525 1.00 0.00 C ATOM 4 O GLU A 1 -3.473 3.272 6.543 1.00 0.00 O ATOM 5 CB GLU A 1 -0.884 5.024 5.806 1.00 0.00 C ATOM 6 CG GLU A 1 -0.483 4.007 6.913 1.00 0.00 C ATOM 7 CD GLU A 1 -0.553 2.551 6.405 1.00 0.00 C ATOM 8 OE1 GLU A 1 0.053 2.291 5.377 1.00 0.00 O ATOM 9 OE2 GLU A 1 -1.206 1.770 7.075 1.00 0.00 O ATOM 0 H1 GLU A 1 -2.190 6.556 7.195 1.00 0.00 H new ATOM 0 H2 GLU A 1 -3.766 6.505 6.566 1.00 0.00 H new ATOM 0 H3 GLU A 1 -3.205 5.244 7.555 1.00 0.00 H new ATOM 0 HA GLU A 1 -2.583 5.755 4.687 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -0.457 4.696 4.858 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -0.437 5.990 6.040 1.00 0.00 H new ATOM 0 HG2 GLU A 1 0.528 4.224 7.257 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -1.144 4.125 7.772 1.00 0.00 H new ATOM 18 N CYS A 2 -3.587 3.474 4.333 1.00 0.00 N ATOM 19 CA CYS A 2 -4.356 2.189 4.203 1.00 0.00 C ATOM 20 C CYS A 2 -3.519 0.938 4.480 1.00 0.00 C ATOM 21 O CYS A 2 -2.309 0.988 4.577 1.00 0.00 O ATOM 22 CB CYS A 2 -4.962 2.022 2.780 1.00 0.00 C ATOM 23 SG CYS A 2 -6.764 2.140 2.715 1.00 0.00 S ATOM 0 H CYS A 2 -3.395 3.961 3.457 1.00 0.00 H new ATOM 0 HA CYS A 2 -5.137 2.271 4.959 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.537 2.783 2.126 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.659 1.054 2.381 1.00 0.00 H new ATOM 28 N CYS A 3 -4.232 -0.153 4.587 1.00 0.00 N ATOM 29 CA CYS A 3 -3.635 -1.474 4.849 1.00 0.00 C ATOM 30 C CYS A 3 -4.371 -2.551 4.046 1.00 0.00 C ATOM 31 O CYS A 3 -4.914 -3.492 4.592 1.00 0.00 O ATOM 32 CB CYS A 3 -3.708 -1.760 6.361 1.00 0.00 C ATOM 33 SG CYS A 3 -2.467 -0.961 7.403 1.00 0.00 S ATOM 0 H CYS A 3 -5.248 -0.170 4.498 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.591 -1.483 4.536 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.694 -1.460 6.716 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.631 -2.837 6.507 1.00 0.00 H new ATOM 38 N ASN A 4 -4.359 -2.359 2.750 1.00 0.00 N ATOM 39 CA ASN A 4 -5.023 -3.311 1.819 1.00 0.00 C ATOM 40 C ASN A 4 -4.024 -3.931 0.818 1.00 0.00 C ATOM 41 O ASN A 4 -3.540 -3.247 -0.062 1.00 0.00 O ATOM 42 CB ASN A 4 -6.140 -2.579 1.055 1.00 0.00 C ATOM 43 CG ASN A 4 -5.862 -1.082 0.819 1.00 0.00 C ATOM 44 OD1 ASN A 4 -6.747 -0.259 0.934 1.00 0.00 O ATOM 45 ND2 ASN A 4 -4.665 -0.678 0.490 1.00 0.00 N ATOM 0 H ASN A 4 -3.907 -1.566 2.294 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.442 -4.125 2.411 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -6.287 -3.067 0.091 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -7.073 -2.682 1.610 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -4.486 0.314 0.334 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -3.908 -1.354 0.389 1.00 0.00 H new ATOM 52 N PRO A 5 -3.743 -5.208 0.964 1.00 0.00 N ATOM 53 CA PRO A 5 -4.483 -6.161 1.841 1.00 0.00 C ATOM 54 C PRO A 5 -4.069 -6.066 3.323 1.00 0.00 C ATOM 55 O PRO A 5 -4.887 -6.296 4.193 1.00 0.00 O ATOM 56 CB PRO A 5 -4.199 -7.528 1.250 1.00 0.00 C ATOM 57 CG PRO A 5 -2.887 -7.389 0.449 1.00 0.00 C ATOM 58 CD PRO A 5 -2.621 -5.882 0.248 1.00 0.00 C ATOM 0 HA PRO A 5 -5.549 -5.936 1.859 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -4.098 -8.278 2.035 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.016 -7.850 0.605 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -2.060 -7.856 0.984 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -2.970 -7.895 -0.513 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.655 -5.591 0.660 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -2.609 -5.618 -0.810 1.00 0.00 H new ATOM 66 N ALA A 6 -2.823 -5.732 3.570 1.00 0.00 N ATOM 67 CA ALA A 6 -2.330 -5.617 4.984 1.00 0.00 C ATOM 68 C ALA A 6 -1.071 -4.734 5.079 1.00 0.00 C ATOM 69 O ALA A 6 -0.006 -5.175 5.469 1.00 0.00 O ATOM 70 CB ALA A 6 -2.034 -7.040 5.502 1.00 0.00 C ATOM 0 H ALA A 6 -2.125 -5.534 2.853 1.00 0.00 H new ATOM 0 HA ALA A 6 -3.095 -5.139 5.596 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.674 -6.986 6.529 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.946 -7.636 5.468 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.273 -7.505 4.875 1.00 0.00 H new ATOM 76 N CYS A 7 -1.255 -3.491 4.711 1.00 0.00 N ATOM 77 CA CYS A 7 -0.169 -2.456 4.724 1.00 0.00 C ATOM 78 C CYS A 7 1.122 -2.952 4.029 1.00 0.00 C ATOM 79 O CYS A 7 2.205 -2.497 4.346 1.00 0.00 O ATOM 80 CB CYS A 7 0.146 -2.065 6.196 1.00 0.00 C ATOM 81 SG CYS A 7 -1.050 -2.397 7.517 1.00 0.00 S ATOM 0 H CYS A 7 -2.154 -3.134 4.387 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.526 -1.590 4.166 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.074 -2.567 6.470 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.348 -0.994 6.207 1.00 0.00 H new ATOM 86 N GLY A 8 0.953 -3.872 3.105 1.00 0.00 N ATOM 87 CA GLY A 8 2.094 -4.462 2.330 1.00 0.00 C ATOM 88 C GLY A 8 3.098 -3.394 1.915 1.00 0.00 C ATOM 89 O GLY A 8 4.234 -3.400 2.348 1.00 0.00 O ATOM 0 H GLY A 8 0.041 -4.249 2.849 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.594 -5.218 2.936 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.711 -4.967 1.443 1.00 0.00 H new ATOM 93 N ARG A 9 2.625 -2.509 1.079 1.00 0.00 N ATOM 94 CA ARG A 9 3.482 -1.394 0.577 1.00 0.00 C ATOM 95 C ARG A 9 3.140 -0.127 1.363 1.00 0.00 C ATOM 96 O ARG A 9 3.488 0.959 0.938 1.00 0.00 O ATOM 97 CB ARG A 9 3.196 -1.161 -0.912 1.00 0.00 C ATOM 98 CG ARG A 9 3.116 -2.514 -1.675 1.00 0.00 C ATOM 99 CD ARG A 9 4.429 -3.315 -1.528 1.00 0.00 C ATOM 100 NE ARG A 9 4.318 -4.567 -2.340 1.00 0.00 N ATOM 101 CZ ARG A 9 4.500 -4.571 -3.639 1.00 0.00 C ATOM 102 NH1 ARG A 9 4.788 -3.467 -4.277 1.00 0.00 N ATOM 103 NH2 ARG A 9 4.384 -5.707 -4.270 1.00 0.00 N ATOM 0 H ARG A 9 1.671 -2.511 0.718 1.00 0.00 H new ATOM 0 HA ARG A 9 4.535 -1.644 0.706 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.258 -0.617 -1.027 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.980 -0.539 -1.345 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.283 -3.103 -1.291 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.916 -2.328 -2.730 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.276 -2.718 -1.867 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.609 -3.558 -0.481 1.00 0.00 H new ATOM 0 HE ARG A 9 4.094 -5.444 -1.869 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.874 -2.589 -3.764 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.927 -3.483 -5.287 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.158 -6.557 -3.753 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.519 -5.745 -5.280 1.00 0.00 H new ATOM 117 N HIS A 10 2.471 -0.307 2.481 1.00 0.00 N ATOM 118 CA HIS A 10 2.065 0.847 3.341 1.00 0.00 C ATOM 119 C HIS A 10 1.201 1.736 2.430 1.00 0.00 C ATOM 120 O HIS A 10 1.586 2.789 1.961 1.00 0.00 O ATOM 121 CB HIS A 10 3.384 1.532 3.858 1.00 0.00 C ATOM 122 CG HIS A 10 3.151 2.988 4.259 1.00 0.00 C ATOM 123 ND1 HIS A 10 2.692 3.422 5.385 1.00 0.00 N ATOM 124 CD2 HIS A 10 3.383 4.124 3.511 1.00 0.00 C ATOM 125 CE1 HIS A 10 2.638 4.717 5.352 1.00 0.00 C ATOM 126 NE2 HIS A 10 3.058 5.196 4.206 1.00 0.00 N ATOM 0 H HIS A 10 2.187 -1.220 2.836 1.00 0.00 H new ATOM 0 HA HIS A 10 1.485 0.592 4.228 1.00 0.00 H new ATOM 0 HB2 HIS A 10 3.770 0.977 4.713 1.00 0.00 H new ATOM 0 HB3 HIS A 10 4.145 1.487 3.079 1.00 0.00 H new ATOM 0 HD2 HIS A 10 3.773 4.134 2.504 1.00 0.00 H new ATOM 0 HE1 HIS A 10 2.289 5.328 6.171 1.00 0.00 H new ATOM 0 HE2 HIS A 10 3.119 6.173 3.919 1.00 0.00 H new ATOM 134 N TYR A 11 0.016 1.237 2.205 1.00 0.00 N ATOM 135 CA TYR A 11 -0.970 1.941 1.345 1.00 0.00 C ATOM 136 C TYR A 11 -1.398 3.271 1.978 1.00 0.00 C ATOM 137 O TYR A 11 -1.144 3.490 3.143 1.00 0.00 O ATOM 138 CB TYR A 11 -2.153 0.993 1.148 1.00 0.00 C ATOM 139 CG TYR A 11 -1.590 -0.362 0.675 1.00 0.00 C ATOM 140 CD1 TYR A 11 -1.071 -0.514 -0.596 1.00 0.00 C ATOM 141 CD2 TYR A 11 -1.587 -1.445 1.528 1.00 0.00 C ATOM 142 CE1 TYR A 11 -0.555 -1.728 -1.002 1.00 0.00 C ATOM 143 CE2 TYR A 11 -1.074 -2.655 1.123 1.00 0.00 C ATOM 144 CZ TYR A 11 -0.553 -2.807 -0.143 1.00 0.00 C ATOM 145 OH TYR A 11 -0.036 -4.021 -0.544 1.00 0.00 O ATOM 0 H TYR A 11 -0.314 0.352 2.591 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.534 2.195 0.379 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.707 0.874 2.079 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.849 1.396 0.412 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.069 0.324 -1.278 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.991 -1.342 2.524 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.151 -1.834 -1.998 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.080 -3.494 1.804 1.00 0.00 H new ATOM 0 HH TYR A 11 0.290 -3.949 -1.465 1.00 0.00 H new ATOM 155 N SER A 12 -2.033 4.111 1.200 1.00 0.00 N ATOM 156 CA SER A 12 -2.490 5.447 1.716 1.00 0.00 C ATOM 157 C SER A 12 -4.014 5.615 1.762 1.00 0.00 C ATOM 158 O SER A 12 -4.703 5.352 0.796 1.00 0.00 O ATOM 159 CB SER A 12 -1.882 6.540 0.824 1.00 0.00 C ATOM 160 OG SER A 12 -0.479 6.360 0.962 1.00 0.00 O ATOM 0 H SER A 12 -2.258 3.931 0.222 1.00 0.00 H new ATOM 0 HA SER A 12 -2.151 5.525 2.749 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.198 6.429 -0.213 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.190 7.535 1.147 1.00 0.00 H new ATOM 0 HG SER A 12 -0.009 7.025 0.417 1.00 0.00 H new ATOM 166 N CYS A 13 -4.479 6.054 2.907 1.00 0.00 N ATOM 167 CA CYS A 13 -5.903 6.295 3.187 1.00 0.00 C ATOM 168 C CYS A 13 -6.039 7.211 4.411 1.00 0.00 C ATOM 169 O CYS A 13 -5.288 7.124 5.363 1.00 0.00 O ATOM 170 CB CYS A 13 -6.543 4.961 3.439 1.00 0.00 C ATOM 171 SG CYS A 13 -7.022 3.999 1.989 1.00 0.00 S ATOM 0 H CYS A 13 -3.874 6.264 3.701 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.393 6.788 2.348 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.853 4.360 4.032 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.432 5.121 4.049 1.00 0.00 H new HETATM 176 N NH2 A 14 -6.989 8.105 4.425 1.00 0.00 N TER 179 NH2 A 14