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+ 150:sc= 0.106 (180deg=-0.43) USER MOD Single : A 4 ASN : amide:sc= -1.53 X(o=-1.5,f=-1.4!) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 TYR OH : rot 165:sc= -0.0014 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -3.205 6.097 6.950 1.00 0.00 N ATOM 2 CA GLU A 1 -2.763 5.440 5.689 1.00 0.00 C ATOM 3 C GLU A 1 -3.496 4.085 5.558 1.00 0.00 C ATOM 4 O GLU A 1 -3.928 3.544 6.558 1.00 0.00 O ATOM 5 CB GLU A 1 -1.205 5.299 5.757 1.00 0.00 C ATOM 6 CG GLU A 1 -0.693 4.386 6.901 1.00 0.00 C ATOM 7 CD GLU A 1 -0.802 2.898 6.523 1.00 0.00 C ATOM 8 OE1 GLU A 1 -0.057 2.506 5.637 1.00 0.00 O ATOM 9 OE2 GLU A 1 -1.618 2.233 7.140 1.00 0.00 O ATOM 0 H1 GLU A 1 -2.435 6.689 7.322 1.00 0.00 H new ATOM 0 H2 GLU A 1 -4.037 6.691 6.759 1.00 0.00 H new ATOM 0 H3 GLU A 1 -3.453 5.370 7.652 1.00 0.00 H new ATOM 0 HA GLU A 1 -3.010 6.020 4.800 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -0.846 4.905 4.806 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -0.768 6.290 5.877 1.00 0.00 H new ATOM 0 HG2 GLU A 1 0.345 4.631 7.127 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -1.270 4.576 7.806 1.00 0.00 H new ATOM 18 N CYS A 2 -3.635 3.562 4.357 1.00 0.00 N ATOM 19 CA CYS A 2 -4.347 2.246 4.199 1.00 0.00 C ATOM 20 C CYS A 2 -3.456 1.028 4.458 1.00 0.00 C ATOM 21 O CYS A 2 -2.248 1.132 4.510 1.00 0.00 O ATOM 22 CB CYS A 2 -4.932 2.067 2.768 1.00 0.00 C ATOM 23 SG CYS A 2 -6.738 2.089 2.710 1.00 0.00 S ATOM 0 H CYS A 2 -3.293 3.981 3.492 1.00 0.00 H new ATOM 0 HA CYS A 2 -5.137 2.288 4.949 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.548 2.860 2.127 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.576 1.123 2.356 1.00 0.00 H new ATOM 28 N CYS A 3 -4.118 -0.092 4.603 1.00 0.00 N ATOM 29 CA CYS A 3 -3.467 -1.394 4.853 1.00 0.00 C ATOM 30 C CYS A 3 -4.224 -2.478 4.069 1.00 0.00 C ATOM 31 O CYS A 3 -4.692 -3.452 4.627 1.00 0.00 O ATOM 32 CB CYS A 3 -3.482 -1.735 6.369 1.00 0.00 C ATOM 33 SG CYS A 3 -2.271 -0.981 7.482 1.00 0.00 S ATOM 0 H CYS A 3 -5.135 -0.147 4.554 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.428 -1.346 4.527 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.472 -1.481 6.748 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.374 -2.816 6.458 1.00 0.00 H new ATOM 38 N ASN A 4 -4.325 -2.264 2.779 1.00 0.00 N ATOM 39 CA ASN A 4 -5.027 -3.225 1.887 1.00 0.00 C ATOM 40 C ASN A 4 -4.068 -3.874 0.865 1.00 0.00 C ATOM 41 O ASN A 4 -3.572 -3.198 -0.015 1.00 0.00 O ATOM 42 CB ASN A 4 -6.150 -2.494 1.148 1.00 0.00 C ATOM 43 CG ASN A 4 -5.778 -1.053 0.746 1.00 0.00 C ATOM 44 OD1 ASN A 4 -4.653 -0.744 0.408 1.00 0.00 O ATOM 45 ND2 ASN A 4 -6.708 -0.140 0.772 1.00 0.00 N ATOM 0 H ASN A 4 -3.942 -1.447 2.303 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.435 -4.024 2.506 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -6.413 -3.057 0.253 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -7.037 -2.470 1.781 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -6.487 0.821 0.510 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -7.657 -0.386 1.054 1.00 0.00 H new ATOM 52 N PRO A 5 -3.836 -5.162 0.993 1.00 0.00 N ATOM 53 CA PRO A 5 -4.583 -6.087 1.895 1.00 0.00 C ATOM 54 C PRO A 5 -4.108 -6.006 3.361 1.00 0.00 C ATOM 55 O PRO A 5 -4.886 -6.258 4.261 1.00 0.00 O ATOM 56 CB PRO A 5 -4.374 -7.462 1.295 1.00 0.00 C ATOM 57 CG PRO A 5 -3.083 -7.374 0.453 1.00 0.00 C ATOM 58 CD PRO A 5 -2.772 -5.878 0.230 1.00 0.00 C ATOM 0 HA PRO A 5 -5.639 -5.824 1.951 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -4.279 -8.217 2.076 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.224 -7.750 0.676 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -2.256 -7.864 0.967 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -3.213 -7.885 -0.501 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.778 -5.620 0.596 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -2.799 -5.620 -0.829 1.00 0.00 H new ATOM 66 N ALA A 6 -2.856 -5.661 3.559 1.00 0.00 N ATOM 67 CA ALA A 6 -2.298 -5.556 4.949 1.00 0.00 C ATOM 68 C ALA A 6 -1.010 -4.707 4.967 1.00 0.00 C ATOM 69 O ALA A 6 0.047 -5.168 5.357 1.00 0.00 O ATOM 70 CB ALA A 6 -2.017 -6.986 5.464 1.00 0.00 C ATOM 0 H ALA A 6 -2.193 -5.446 2.814 1.00 0.00 H new ATOM 0 HA ALA A 6 -3.019 -5.059 5.598 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.610 -6.936 6.474 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.945 -7.558 5.475 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.297 -7.474 4.807 1.00 0.00 H new ATOM 76 N CYS A 7 -1.156 -3.478 4.536 1.00 0.00 N ATOM 77 CA CYS A 7 -0.019 -2.500 4.477 1.00 0.00 C ATOM 78 C CYS A 7 1.298 -3.070 3.920 1.00 0.00 C ATOM 79 O CYS A 7 2.378 -2.731 4.368 1.00 0.00 O ATOM 80 CB CYS A 7 0.207 -1.914 5.903 1.00 0.00 C ATOM 81 SG CYS A 7 -0.758 -0.429 6.267 1.00 0.00 S ATOM 0 H CYS A 7 -2.045 -3.098 4.212 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.310 -1.726 3.767 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.037 -2.680 6.639 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.265 -1.682 6.023 1.00 0.00 H new ATOM 86 N GLY A 8 1.153 -3.933 2.943 1.00 0.00 N ATOM 87 CA GLY A 8 2.333 -4.573 2.285 1.00 0.00 C ATOM 88 C GLY A 8 3.260 -3.454 1.836 1.00 0.00 C ATOM 89 O GLY A 8 4.421 -3.405 2.193 1.00 0.00 O ATOM 0 H GLY A 8 0.250 -4.225 2.568 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.844 -5.241 2.978 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.018 -5.177 1.434 1.00 0.00 H new ATOM 93 N ARG A 9 2.679 -2.579 1.061 1.00 0.00 N ATOM 94 CA ARG A 9 3.427 -1.410 0.522 1.00 0.00 C ATOM 95 C ARG A 9 3.087 -0.184 1.392 1.00 0.00 C ATOM 96 O ARG A 9 3.426 0.931 1.040 1.00 0.00 O ATOM 97 CB ARG A 9 2.986 -1.190 -0.934 1.00 0.00 C ATOM 98 CG ARG A 9 2.976 -2.516 -1.756 1.00 0.00 C ATOM 99 CD ARG A 9 4.384 -3.132 -1.928 1.00 0.00 C ATOM 100 NE ARG A 9 4.820 -3.831 -0.678 1.00 0.00 N ATOM 101 CZ ARG A 9 4.516 -5.090 -0.453 1.00 0.00 C ATOM 102 NH1 ARG A 9 3.807 -5.774 -1.312 1.00 0.00 N ATOM 103 NH2 ARG A 9 4.944 -5.639 0.649 1.00 0.00 N ATOM 0 H ARG A 9 1.701 -2.627 0.775 1.00 0.00 H new ATOM 0 HA ARG A 9 4.504 -1.574 0.544 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.989 -0.750 -0.947 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.657 -0.475 -1.410 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.327 -3.239 -1.261 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.547 -2.324 -2.739 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.377 -3.837 -2.760 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.099 -2.349 -2.179 1.00 0.00 H new ATOM 0 HE ARG A 9 5.365 -3.319 0.015 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.481 -5.332 -2.171 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.579 -6.750 -1.123 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.499 -5.093 1.309 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.724 -6.614 0.852 1.00 0.00 H new ATOM 117 N HIS A 10 2.427 -0.439 2.504 1.00 0.00 N ATOM 118 CA HIS A 10 2.007 0.631 3.471 1.00 0.00 C ATOM 119 C HIS A 10 1.184 1.644 2.675 1.00 0.00 C ATOM 120 O HIS A 10 1.537 2.795 2.501 1.00 0.00 O ATOM 121 CB HIS A 10 3.280 1.262 4.087 1.00 0.00 C ATOM 122 CG HIS A 10 4.057 0.130 4.765 1.00 0.00 C ATOM 123 ND1 HIS A 10 3.822 -0.326 5.950 1.00 0.00 N ATOM 124 CD2 HIS A 10 5.120 -0.631 4.308 1.00 0.00 C ATOM 125 CE1 HIS A 10 4.651 -1.283 6.220 1.00 0.00 C ATOM 126 NE2 HIS A 10 5.476 -1.506 5.228 1.00 0.00 N ATOM 0 H HIS A 10 2.154 -1.380 2.788 1.00 0.00 H new ATOM 0 HA HIS A 10 1.403 0.247 4.293 1.00 0.00 H new ATOM 0 HB2 HIS A 10 3.886 1.738 3.316 1.00 0.00 H new ATOM 0 HB3 HIS A 10 3.017 2.035 4.809 1.00 0.00 H new ATOM 0 HD2 HIS A 10 5.588 -0.524 3.341 1.00 0.00 H new ATOM 0 HE1 HIS A 10 4.661 -1.831 7.151 1.00 0.00 H new ATOM 0 HE2 HIS A 10 6.223 -2.198 5.178 1.00 0.00 H new ATOM 134 N TYR A 11 0.080 1.112 2.222 1.00 0.00 N ATOM 135 CA TYR A 11 -0.916 1.863 1.402 1.00 0.00 C ATOM 136 C TYR A 11 -1.376 3.172 2.055 1.00 0.00 C ATOM 137 O TYR A 11 -1.160 3.373 3.231 1.00 0.00 O ATOM 138 CB TYR A 11 -2.099 0.914 1.159 1.00 0.00 C ATOM 139 CG TYR A 11 -1.543 -0.428 0.645 1.00 0.00 C ATOM 140 CD1 TYR A 11 -1.021 -0.555 -0.627 1.00 0.00 C ATOM 141 CD2 TYR A 11 -1.549 -1.530 1.473 1.00 0.00 C ATOM 142 CE1 TYR A 11 -0.515 -1.765 -1.057 1.00 0.00 C ATOM 143 CE2 TYR A 11 -1.045 -2.735 1.045 1.00 0.00 C ATOM 144 CZ TYR A 11 -0.522 -2.864 -0.221 1.00 0.00 C ATOM 145 OH TYR A 11 -0.013 -4.074 -0.643 1.00 0.00 O ATOM 0 H TYR A 11 -0.183 0.142 2.396 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.453 2.170 0.464 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.662 0.764 2.081 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.788 1.344 0.431 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.009 0.298 -1.290 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.955 -1.446 2.470 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.111 -1.853 -2.055 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.060 -3.588 1.708 1.00 0.00 H new ATOM 0 HH TYR A 11 0.123 -4.659 0.131 1.00 0.00 H new ATOM 155 N SER A 12 -1.997 4.018 1.268 1.00 0.00 N ATOM 156 CA SER A 12 -2.493 5.343 1.775 1.00 0.00 C ATOM 157 C SER A 12 -4.023 5.477 1.734 1.00 0.00 C ATOM 158 O SER A 12 -4.662 5.096 0.772 1.00 0.00 O ATOM 159 CB SER A 12 -1.859 6.454 0.928 1.00 0.00 C ATOM 160 OG SER A 12 -0.463 6.300 1.147 1.00 0.00 O ATOM 0 H SER A 12 -2.185 3.846 0.280 1.00 0.00 H new ATOM 0 HA SER A 12 -2.204 5.423 2.823 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.112 6.345 -0.127 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.205 7.440 1.239 1.00 0.00 H new ATOM 0 HG SER A 12 0.025 6.978 0.635 1.00 0.00 H new ATOM 166 N CYS A 13 -4.545 6.025 2.804 1.00 0.00 N ATOM 167 CA CYS A 13 -5.984 6.265 3.008 1.00 0.00 C ATOM 168 C CYS A 13 -6.178 7.266 4.155 1.00 0.00 C ATOM 169 O CYS A 13 -5.527 7.201 5.179 1.00 0.00 O ATOM 170 CB CYS A 13 -6.619 4.941 3.333 1.00 0.00 C ATOM 171 SG CYS A 13 -7.102 3.911 1.931 1.00 0.00 S ATOM 0 H CYS A 13 -3.976 6.332 3.592 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.447 6.688 2.116 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.924 4.372 3.950 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.505 5.128 3.940 1.00 0.00 H new HETATM 176 N NH2 A 14 -7.067 8.210 4.021 1.00 0.00 N TER 179 NH2 A 14