USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 107 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 8 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 8 ASP CG :(NH2R) USER MOD Set 1.1: A 4 SER OG : rot 170:sc= 0.0413 USER MOD Set 1.2: A 5 LYS NZ :NH3+ -108:sc= -0.258 (180deg=-1.19!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0332 (180deg=-0.0332) USER MOD Single : A 9 SER OG : rot 180:sc= 0.115 USER MOD Single : A 13 ASN : amide:sc= 0.0101 K(o=0.01,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.192 -0.554 0.734 1.00 44.34 N ATOM 2 CA GLY A 1 2.010 -0.129 -0.650 1.00 71.12 C ATOM 3 C GLY A 1 3.400 0.239 -1.138 1.00 21.04 C ATOM 4 O GLY A 1 4.320 -0.543 -0.948 1.00 62.34 O ATOM 0 H2 GLY A 1 1.272 -0.824 1.138 1.00 44.34 H new ATOM 0 HA2 GLY A 1 1.579 -0.927 -1.254 1.00 71.12 H new ATOM 0 HA3 GLY A 1 1.332 0.722 -0.715 1.00 71.12 H new ATOM 8 N PHE A 2 3.595 1.443 -1.652 1.00 75.54 N ATOM 9 CA PHE A 2 4.897 2.094 -1.548 1.00 72.11 C ATOM 10 C PHE A 2 4.632 3.589 -1.434 1.00 31.23 C ATOM 11 O PHE A 2 4.006 4.156 -2.324 1.00 33.42 O ATOM 12 CB PHE A 2 5.781 1.797 -2.758 1.00 64.41 C ATOM 13 CG PHE A 2 7.186 2.297 -2.594 1.00 73.41 C ATOM 14 CD1 PHE A 2 8.145 1.500 -1.944 1.00 33.23 C ATOM 15 CD2 PHE A 2 7.553 3.573 -3.058 1.00 25.31 C ATOM 16 CE1 PHE A 2 9.466 1.970 -1.747 1.00 13.42 C ATOM 17 CE2 PHE A 2 8.869 4.062 -2.866 1.00 43.55 C ATOM 18 CZ PHE A 2 9.828 3.257 -2.209 1.00 3.33 C ATOM 0 H PHE A 2 2.882 1.985 -2.139 1.00 75.54 H new ATOM 0 HA PHE A 2 5.435 1.717 -0.678 1.00 72.11 H new ATOM 0 HB2 PHE A 2 5.802 0.721 -2.930 1.00 64.41 H new ATOM 0 HB3 PHE A 2 5.340 2.253 -3.644 1.00 64.41 H new ATOM 0 HD1 PHE A 2 7.870 0.517 -1.591 1.00 33.23 H new ATOM 0 HD2 PHE A 2 6.824 4.187 -3.566 1.00 25.31 H new ATOM 0 HE1 PHE A 2 10.194 1.349 -1.246 1.00 13.42 H new ATOM 0 HE2 PHE A 2 9.139 5.046 -3.220 1.00 43.55 H new ATOM 0 HZ PHE A 2 10.833 3.623 -2.060 1.00 3.33 H new ATOM 28 N GLY A 3 5.030 4.229 -0.344 1.00 21.23 N ATOM 29 CA GLY A 3 4.732 5.641 -0.178 1.00 43.42 C ATOM 30 C GLY A 3 5.086 6.243 1.165 1.00 35.44 C ATOM 31 O GLY A 3 5.941 5.745 1.881 1.00 21.04 O ATOM 0 H GLY A 3 5.549 3.803 0.423 1.00 21.23 H new ATOM 0 HA2 GLY A 3 5.260 6.197 -0.953 1.00 43.42 H new ATOM 0 HA3 GLY A 3 3.666 5.789 -0.350 1.00 43.42 H new ATOM 35 N SER A 4 4.437 7.357 1.471 1.00 43.32 N ATOM 36 CA SER A 4 4.776 8.225 2.601 1.00 74.31 C ATOM 37 C SER A 4 4.101 7.996 3.957 1.00 50.03 C ATOM 38 O SER A 4 4.309 8.782 4.878 1.00 22.34 O ATOM 39 CB SER A 4 4.409 9.636 2.150 1.00 23.31 C ATOM 40 OG SER A 4 3.040 9.674 1.762 1.00 53.52 O ATOM 0 H SER A 4 3.640 7.695 0.931 1.00 43.32 H new ATOM 0 HA SER A 4 5.825 8.015 2.810 1.00 74.31 H new ATOM 0 HB2 SER A 4 4.588 10.345 2.959 1.00 23.31 H new ATOM 0 HB3 SER A 4 5.042 9.938 1.316 1.00 23.31 H new ATOM 0 HG SER A 4 2.764 10.605 1.628 1.00 53.52 H new ATOM 46 N LYS A 5 3.264 6.978 4.102 1.00 13.32 N ATOM 47 CA LYS A 5 2.542 6.748 5.368 1.00 72.22 C ATOM 48 C LYS A 5 3.206 5.573 6.094 1.00 63.11 C ATOM 49 O LYS A 5 4.028 4.904 5.478 1.00 65.13 O ATOM 50 CB LYS A 5 1.066 6.455 5.074 1.00 21.30 C ATOM 51 CG LYS A 5 0.105 7.622 5.328 1.00 21.14 C ATOM 52 CD LYS A 5 0.143 8.772 4.318 1.00 42.43 C ATOM 53 CE LYS A 5 -0.506 8.404 2.988 1.00 21.53 C ATOM 54 NZ LYS A 5 0.449 7.723 2.076 1.00 52.04 N ATOM 0 H LYS A 5 3.062 6.297 3.370 1.00 13.32 H new ATOM 0 HA LYS A 5 2.586 7.633 6.003 1.00 72.22 H new ATOM 0 HB2 LYS A 5 0.974 6.150 4.032 1.00 21.30 H new ATOM 0 HB3 LYS A 5 0.752 5.608 5.684 1.00 21.30 H new ATOM 0 HG2 LYS A 5 -0.911 7.227 5.357 1.00 21.14 H new ATOM 0 HG3 LYS A 5 0.317 8.029 6.317 1.00 21.14 H new ATOM 0 HD2 LYS A 5 -0.367 9.638 4.740 1.00 42.43 H new ATOM 0 HD3 LYS A 5 1.179 9.065 4.144 1.00 42.43 H new ATOM 0 HE2 LYS A 5 -1.362 7.754 3.169 1.00 21.53 H new ATOM 0 HE3 LYS A 5 -0.887 9.305 2.508 1.00 21.53 H new ATOM 0 HZ1 LYS A 5 0.708 8.366 1.301 1.00 52.04 H new ATOM 0 HZ2 LYS A 5 1.304 7.456 2.605 1.00 52.04 H new ATOM 0 HZ3 LYS A 5 0.005 6.869 1.683 1.00 52.04 H new ATOM 68 N PRO A 6 2.858 5.289 7.371 1.00 3.41 N ATOM 69 CA PRO A 6 3.426 4.086 8.005 1.00 21.43 C ATOM 70 C PRO A 6 2.992 2.769 7.342 1.00 3.02 C ATOM 71 O PRO A 6 2.409 2.768 6.266 1.00 21.02 O ATOM 72 CB PRO A 6 2.926 4.203 9.452 1.00 52.23 C ATOM 73 CG PRO A 6 1.651 4.909 9.331 1.00 2.23 C ATOM 74 CD PRO A 6 1.949 5.973 8.316 1.00 61.31 C ATOM 0 HA PRO A 6 4.512 4.047 7.917 1.00 21.43 H new ATOM 0 HB2 PRO A 6 2.797 3.222 9.910 1.00 52.23 H new ATOM 0 HB3 PRO A 6 3.630 4.755 10.074 1.00 52.23 H new ATOM 0 HG2 PRO A 6 0.853 4.246 8.998 1.00 2.23 H new ATOM 0 HG3 PRO A 6 1.334 5.336 10.282 1.00 2.23 H new ATOM 0 HD2 PRO A 6 1.043 6.324 7.822 1.00 61.31 H new ATOM 0 HD3 PRO A 6 2.421 6.844 8.771 1.00 61.31 H new ATOM 82 N LEU A 7 3.336 1.644 7.955 1.00 31.41 N ATOM 83 CA LEU A 7 3.264 0.328 7.313 1.00 20.53 C ATOM 84 C LEU A 7 1.971 -0.036 6.578 1.00 64.42 C ATOM 85 O LEU A 7 0.848 0.172 7.027 1.00 44.04 O ATOM 86 CB LEU A 7 3.584 -0.782 8.320 1.00 73.31 C ATOM 87 CG LEU A 7 5.059 -1.132 8.582 1.00 60.25 C ATOM 88 CD1 LEU A 7 5.872 -0.014 9.248 1.00 62.35 C ATOM 89 CD2 LEU A 7 5.119 -2.380 9.461 1.00 3.04 C ATOM 0 H LEU A 7 3.675 1.613 8.916 1.00 31.41 H new ATOM 0 HA LEU A 7 4.014 0.410 6.526 1.00 20.53 H new ATOM 0 HB2 LEU A 7 3.135 -0.504 9.273 1.00 73.31 H new ATOM 0 HB3 LEU A 7 3.083 -1.689 7.984 1.00 73.31 H new ATOM 0 HG LEU A 7 5.513 -1.294 7.604 1.00 60.25 H new ATOM 0 HD11 LEU A 7 6.899 -0.349 9.394 1.00 62.35 H new ATOM 0 HD12 LEU A 7 5.866 0.870 8.610 1.00 62.35 H new ATOM 0 HD13 LEU A 7 5.430 0.232 10.213 1.00 62.35 H new ATOM 0 HD21 LEU A 7 6.160 -2.639 9.654 1.00 3.04 H new ATOM 0 HD22 LEU A 7 4.612 -2.184 10.406 1.00 3.04 H new ATOM 0 HD23 LEU A 7 4.628 -3.208 8.951 1.00 3.04 H new ATOM 101 N ASP A 8 2.223 -0.586 5.392 1.00 61.24 N ATOM 102 CA ASP A 8 1.283 -1.014 4.359 1.00 13.12 C ATOM 103 C ASP A 8 1.111 -2.514 4.436 1.00 5.33 C ATOM 104 O ASP A 8 1.869 -3.169 5.115 1.00 33.12 O ATOM 105 CB ASP A 8 2.056 -0.685 3.085 1.00 62.41 C ATOM 106 CG ASP A 8 1.340 -0.480 1.777 1.00 20.25 C ATOM 107 OD1 ASP A 8 0.165 -0.182 1.694 1.00 24.24 O ATOM 0 H ASP A 8 3.185 -0.760 5.102 1.00 61.24 H new ATOM 0 HA ASP A 8 0.297 -0.554 4.432 1.00 13.12 H new ATOM 0 HB2 ASP A 8 2.627 0.222 3.283 1.00 62.41 H new ATOM 0 HB3 ASP A 8 2.777 -1.488 2.932 1.00 62.41 H new ATOM 112 N SER A 9 0.518 -3.088 3.376 1.00 55.21 N ATOM 113 CA SER A 9 0.656 -4.512 3.049 1.00 61.04 C ATOM 114 C SER A 9 2.086 -4.985 2.766 1.00 42.21 C ATOM 115 O SER A 9 2.445 -6.124 3.036 1.00 11.20 O ATOM 116 CB SER A 9 -0.193 -4.783 1.810 1.00 44.23 C ATOM 117 OG SER A 9 -1.304 -3.900 1.810 1.00 5.23 O ATOM 0 H SER A 9 -0.072 -2.574 2.722 1.00 55.21 H new ATOM 0 HA SER A 9 0.333 -5.064 3.932 1.00 61.04 H new ATOM 0 HB2 SER A 9 0.401 -4.640 0.908 1.00 44.23 H new ATOM 0 HB3 SER A 9 -0.535 -5.818 1.806 1.00 44.23 H new ATOM 0 HG SER A 9 -1.854 -4.066 1.016 1.00 5.23 H new ATOM 123 N PHE A 10 2.899 -4.089 2.226 1.00 63.24 N ATOM 124 CA PHE A 10 4.322 -4.318 1.994 1.00 52.54 C ATOM 125 C PHE A 10 4.992 -2.962 2.159 1.00 1.11 C ATOM 126 O PHE A 10 4.561 -2.013 1.525 1.00 65.33 O ATOM 127 CB PHE A 10 4.556 -4.805 0.560 1.00 24.22 C ATOM 128 CG PHE A 10 6.008 -4.844 0.174 1.00 53.04 C ATOM 129 CD1 PHE A 10 6.809 -5.948 0.516 1.00 54.13 C ATOM 130 CD2 PHE A 10 6.589 -3.762 -0.518 1.00 0.31 C ATOM 131 CE1 PHE A 10 8.190 -5.972 0.184 1.00 34.20 C ATOM 132 CE2 PHE A 10 7.965 -3.769 -0.855 1.00 42.30 C ATOM 133 CZ PHE A 10 8.767 -4.879 -0.503 1.00 3.35 C ATOM 0 H PHE A 10 2.585 -3.165 1.931 1.00 63.24 H new ATOM 0 HA PHE A 10 4.714 -5.068 2.681 1.00 52.54 H new ATOM 0 HB2 PHE A 10 4.131 -5.802 0.449 1.00 24.22 H new ATOM 0 HB3 PHE A 10 4.021 -4.152 -0.130 1.00 24.22 H new ATOM 0 HD1 PHE A 10 6.370 -6.786 1.036 1.00 54.13 H new ATOM 0 HD2 PHE A 10 5.977 -2.916 -0.795 1.00 0.31 H new ATOM 0 HE1 PHE A 10 8.798 -6.823 0.456 1.00 34.20 H new ATOM 0 HE2 PHE A 10 8.399 -2.930 -1.378 1.00 42.30 H new ATOM 0 HZ PHE A 10 9.816 -4.892 -0.758 1.00 3.35 H new ATOM 143 N GLY A 11 6.016 -2.829 2.987 1.00 71.45 N ATOM 144 CA GLY A 11 6.686 -1.541 3.081 1.00 5.01 C ATOM 145 C GLY A 11 5.834 -0.449 3.706 1.00 75.13 C ATOM 146 O GLY A 11 5.057 -0.701 4.624 1.00 0.22 O ATOM 0 H GLY A 11 6.391 -3.566 3.583 1.00 71.45 H new ATOM 0 HA2 GLY A 11 7.597 -1.658 3.668 1.00 5.01 H new ATOM 0 HA3 GLY A 11 6.988 -1.226 2.082 1.00 5.01 H new ATOM 150 N LEU A 12 5.992 0.770 3.212 1.00 3.12 N ATOM 151 CA LEU A 12 5.287 1.950 3.721 1.00 43.31 C ATOM 152 C LEU A 12 4.109 2.299 2.815 1.00 0.51 C ATOM 153 O LEU A 12 4.153 2.029 1.618 1.00 32.44 O ATOM 154 CB LEU A 12 6.271 3.119 3.774 1.00 73.43 C ATOM 155 CG LEU A 12 7.428 3.033 4.782 1.00 70.23 C ATOM 156 CD1 LEU A 12 8.323 4.257 4.617 1.00 60.25 C ATOM 157 CD2 LEU A 12 6.947 2.943 6.234 1.00 72.41 C ATOM 0 H LEU A 12 6.621 0.976 2.436 1.00 3.12 H new ATOM 0 HA LEU A 12 4.899 1.743 4.718 1.00 43.31 H new ATOM 0 HB2 LEU A 12 6.701 3.241 2.780 1.00 73.43 H new ATOM 0 HB3 LEU A 12 5.705 4.025 3.990 1.00 73.43 H new ATOM 0 HG LEU A 12 7.978 2.116 4.571 1.00 70.23 H new ATOM 0 HD11 LEU A 12 9.147 4.204 5.329 1.00 60.25 H new ATOM 0 HD12 LEU A 12 8.721 4.283 3.603 1.00 60.25 H new ATOM 0 HD13 LEU A 12 7.742 5.160 4.802 1.00 60.25 H new ATOM 0 HD21 LEU A 12 7.808 2.885 6.900 1.00 72.41 H new ATOM 0 HD22 LEU A 12 6.359 3.828 6.478 1.00 72.41 H new ATOM 0 HD23 LEU A 12 6.331 2.052 6.359 1.00 72.41 H new ATOM 169 N ASN A 13 3.029 2.822 3.376 1.00 20.13 N ATOM 170 CA ASN A 13 1.769 2.962 2.642 1.00 22.13 C ATOM 171 C ASN A 13 1.718 4.065 1.585 1.00 55.20 C ATOM 172 O ASN A 13 2.159 5.202 1.800 1.00 32.14 O ATOM 173 CB ASN A 13 0.613 3.080 3.641 1.00 20.40 C ATOM 174 CG ASN A 13 -0.666 3.550 3.010 1.00 4.14 C ATOM 175 OD1 ASN A 13 -1.018 4.713 3.117 1.00 75.41 O ATOM 176 ND2 ASN A 13 -1.371 2.666 2.361 1.00 30.12 N ATOM 0 H ASN A 13 2.995 3.158 4.338 1.00 20.13 H new ATOM 0 HA ASN A 13 1.676 2.054 2.046 1.00 22.13 H new ATOM 0 HB2 ASN A 13 0.445 2.110 4.109 1.00 20.40 H new ATOM 0 HB3 ASN A 13 0.896 3.772 4.434 1.00 20.40 H new ATOM 0 HD21 ASN A 13 -2.250 2.938 1.921 1.00 30.12 H new ATOM 0 HD22 ASN A 13 -1.043 1.702 2.293 1.00 30.12 H new ATOM 183 N PHE A 14 1.173 3.665 0.441 1.00 65.35 N ATOM 184 CA PHE A 14 1.074 4.475 -0.774 1.00 34.11 C ATOM 185 C PHE A 14 0.267 5.752 -0.593 1.00 23.24 C ATOM 186 O PHE A 14 -0.543 5.857 0.322 1.00 70.33 O ATOM 187 CB PHE A 14 0.446 3.641 -1.900 1.00 3.31 C ATOM 188 CG PHE A 14 -1.002 3.285 -1.663 1.00 64.02 C ATOM 189 CD1 PHE A 14 -2.023 4.146 -2.107 1.00 32.00 C ATOM 190 CD2 PHE A 14 -1.357 2.088 -1.008 1.00 72.13 C ATOM 191 CE1 PHE A 14 -3.384 3.844 -1.866 1.00 54.32 C ATOM 192 CE2 PHE A 14 -2.716 1.770 -0.762 1.00 44.14 C ATOM 193 CZ PHE A 14 -3.732 2.656 -1.186 1.00 53.03 C ATOM 0 H PHE A 14 0.772 2.734 0.327 1.00 65.35 H new ATOM 0 HA PHE A 14 2.091 4.775 -1.026 1.00 34.11 H new ATOM 0 HB2 PHE A 14 0.526 4.194 -2.836 1.00 3.31 H new ATOM 0 HB3 PHE A 14 1.020 2.723 -2.022 1.00 3.31 H new ATOM 0 HD1 PHE A 14 -1.764 5.050 -2.639 1.00 32.00 H new ATOM 0 HD2 PHE A 14 -0.584 1.405 -0.690 1.00 72.13 H new ATOM 0 HE1 PHE A 14 -4.156 4.521 -2.202 1.00 54.32 H new ATOM 0 HE2 PHE A 14 -2.974 0.854 -0.252 1.00 44.14 H new ATOM 0 HZ PHE A 14 -4.769 2.426 -0.991 1.00 53.03 H new ATOM 203 N PHE A 15 0.483 6.716 -1.470 1.00 65.34 N ATOM 204 CA PHE A 15 -0.210 7.997 -1.466 1.00 52.14 C ATOM 205 C PHE A 15 -0.630 8.007 -2.924 1.00 45.45 C ATOM 206 O PHE A 15 0.191 7.432 -3.674 1.00 61.34 O ATOM 207 CB PHE A 15 0.752 9.151 -1.139 1.00 11.10 C ATOM 208 CG PHE A 15 0.063 10.453 -0.813 1.00 35.25 C ATOM 209 CD1 PHE A 15 -0.648 11.159 -1.801 1.00 1.14 C ATOM 210 CD2 PHE A 15 0.131 10.990 0.487 1.00 24.13 C ATOM 211 CE1 PHE A 15 -1.309 12.375 -1.494 1.00 13.14 C ATOM 212 CE2 PHE A 15 -0.522 12.206 0.811 1.00 44.54 C ATOM 213 CZ PHE A 15 -1.249 12.898 -0.183 1.00 70.41 C ATOM 0 H PHE A 15 1.163 6.630 -2.226 1.00 65.34 H new ATOM 0 HA PHE A 15 -1.011 8.116 -0.736 1.00 52.14 H new ATOM 0 HB2 PHE A 15 1.376 8.861 -0.294 1.00 11.10 H new ATOM 0 HB3 PHE A 15 1.417 9.307 -1.988 1.00 11.10 H new ATOM 0 HD1 PHE A 15 -0.691 10.769 -2.807 1.00 1.14 H new ATOM 0 HD2 PHE A 15 0.689 10.467 1.249 1.00 24.13 H new ATOM 0 HE1 PHE A 15 -1.858 12.901 -2.261 1.00 13.14 H new ATOM 0 HE2 PHE A 15 -0.464 12.602 1.814 1.00 44.54 H new ATOM 0 HZ PHE A 15 -1.756 13.821 0.058 1.00 70.41 H new