USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 93 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 : X 3 CYS SG : rot -7:sc= 0.559 USER MOD Single : X 4 SER OG : rot 180:sc= 0 USER MOD Single : X 9 ASN : amide:sc= 0.828 K(o=0.83,f=-0.28) USER MOD Single : X 10 TYR OH : rot 180:sc= 0 USER MOD Single : X 12 HIS : no HE2:sc= -0.339! C(o=-0.34!,f=-5.8!) USER MOD ----------------------------------------------------------------- ATOM 26 N CYS X 3 1.681 -0.390 -3.451 1.00 0.00 N ATOM 27 CA CYS X 3 1.717 -0.225 -1.999 1.00 0.00 C ATOM 28 C CYS X 3 2.588 0.956 -1.587 1.00 0.00 C ATOM 29 O CYS X 3 2.641 1.318 -0.416 1.00 0.00 O ATOM 30 CB CYS X 3 2.181 -1.513 -1.322 1.00 0.00 C ATOM 31 SG CYS X 3 1.072 -2.926 -1.636 1.00 0.00 S ATOM 0 HA CYS X 3 0.702 -0.009 -1.665 1.00 0.00 H new ATOM 0 HB2 CYS X 3 3.183 -1.760 -1.673 1.00 0.00 H new ATOM 0 HB3 CYS X 3 2.252 -1.346 -0.247 1.00 0.00 H new ATOM 0 HG CYS X 3 0.014 -2.515 -2.269 1.00 0.00 H new ATOM 36 N SER X 4 3.239 1.584 -2.557 1.00 0.00 N ATOM 37 CA SER X 4 4.052 2.756 -2.278 1.00 0.00 C ATOM 38 C SER X 4 3.111 3.930 -2.012 1.00 0.00 C ATOM 39 O SER X 4 3.465 4.907 -1.352 1.00 0.00 O ATOM 40 CB SER X 4 4.984 3.062 -3.455 1.00 0.00 C ATOM 41 OG SER X 4 5.849 4.146 -3.159 1.00 0.00 O ATOM 0 H SER X 4 3.219 1.303 -3.537 1.00 0.00 H new ATOM 0 HA SER X 4 4.681 2.577 -1.406 1.00 0.00 H new ATOM 0 HB2 SER X 4 5.575 2.177 -3.694 1.00 0.00 H new ATOM 0 HB3 SER X 4 4.392 3.298 -4.339 1.00 0.00 H new ATOM 0 HG SER X 4 6.433 4.318 -3.927 1.00 0.00 H new ATOM 47 N ASP X 5 1.897 3.789 -2.535 1.00 0.00 N ATOM 48 CA ASP X 5 0.840 4.779 -2.387 1.00 0.00 C ATOM 49 C ASP X 5 0.128 4.600 -1.047 1.00 0.00 C ATOM 50 O ASP X 5 -0.374 3.514 -0.743 1.00 0.00 O ATOM 51 CB ASP X 5 -0.156 4.612 -3.544 1.00 0.00 C ATOM 52 CG ASP X 5 -1.457 5.382 -3.371 1.00 0.00 C ATOM 53 OD1 ASP X 5 -1.506 6.339 -2.574 1.00 0.00 O ATOM 54 OD2 ASP X 5 -2.437 5.020 -4.051 1.00 0.00 O ATOM 0 H ASP X 5 1.618 2.973 -3.080 1.00 0.00 H new ATOM 0 HA ASP X 5 1.269 5.781 -2.411 1.00 0.00 H new ATOM 0 HB2 ASP X 5 0.323 4.935 -4.469 1.00 0.00 H new ATOM 0 HB3 ASP X 5 -0.387 3.553 -3.658 1.00 0.00 H new ATOM 59 N PRO X 6 0.068 5.665 -0.231 1.00 0.00 N ATOM 60 CA PRO X 6 -0.593 5.635 1.077 1.00 0.00 C ATOM 61 C PRO X 6 -2.071 5.254 0.976 1.00 0.00 C ATOM 62 O PRO X 6 -2.621 4.629 1.886 1.00 0.00 O ATOM 63 CB PRO X 6 -0.444 7.071 1.601 1.00 0.00 C ATOM 64 CG PRO X 6 -0.115 7.895 0.404 1.00 0.00 C ATOM 65 CD PRO X 6 0.638 6.990 -0.526 1.00 0.00 C ATOM 0 HA PRO X 6 -0.149 4.885 1.732 1.00 0.00 H new ATOM 0 HB2 PRO X 6 -1.364 7.414 2.074 1.00 0.00 H new ATOM 0 HB3 PRO X 6 0.344 7.136 2.352 1.00 0.00 H new ATOM 0 HG2 PRO X 6 -1.020 8.275 -0.069 1.00 0.00 H new ATOM 0 HG3 PRO X 6 0.488 8.760 0.680 1.00 0.00 H new ATOM 0 HD2 PRO X 6 0.490 7.270 -1.569 1.00 0.00 H new ATOM 0 HD3 PRO X 6 1.711 7.019 -0.337 1.00 0.00 H new ATOM 73 N ARG X 7 -2.704 5.622 -0.136 1.00 0.00 N ATOM 74 CA ARG X 7 -4.112 5.311 -0.363 1.00 0.00 C ATOM 75 C ARG X 7 -4.322 3.808 -0.431 1.00 0.00 C ATOM 76 O ARG X 7 -5.161 3.264 0.277 1.00 0.00 O ATOM 77 CB ARG X 7 -4.596 5.963 -1.662 1.00 0.00 C ATOM 78 CG ARG X 7 -4.714 7.475 -1.575 1.00 0.00 C ATOM 79 CD ARG X 7 -6.110 7.938 -1.164 1.00 0.00 C ATOM 80 NE ARG X 7 -6.830 6.984 -0.313 1.00 0.00 N ATOM 81 CZ ARG X 7 -7.912 7.302 0.400 1.00 0.00 C ATOM 82 NH1 ARG X 7 -8.317 8.568 0.466 1.00 0.00 N ATOM 83 NH2 ARG X 7 -8.589 6.363 1.045 1.00 0.00 N ATOM 0 H ARG X 7 -2.261 6.138 -0.896 1.00 0.00 H new ATOM 0 HA ARG X 7 -4.690 5.708 0.472 1.00 0.00 H new ATOM 0 HB2 ARG X 7 -3.907 5.706 -2.467 1.00 0.00 H new ATOM 0 HB3 ARG X 7 -5.567 5.546 -1.929 1.00 0.00 H new ATOM 0 HG2 ARG X 7 -3.986 7.851 -0.856 1.00 0.00 H new ATOM 0 HG3 ARG X 7 -4.462 7.911 -2.542 1.00 0.00 H new ATOM 0 HD2 ARG X 7 -6.026 8.888 -0.636 1.00 0.00 H new ATOM 0 HD3 ARG X 7 -6.699 8.124 -2.062 1.00 0.00 H new ATOM 0 HE ARG X 7 -6.485 6.026 -0.264 1.00 0.00 H new ATOM 0 HH11 ARG X 7 -7.800 9.295 -0.029 1.00 0.00 H new ATOM 0 HH12 ARG X 7 -9.144 8.811 1.011 1.00 0.00 H new ATOM 0 HH21 ARG X 7 -8.284 5.391 0.998 1.00 0.00 H new ATOM 0 HH22 ARG X 7 -9.415 6.612 1.588 1.00 0.00 H new ATOM 97 N PHE X 8 -3.546 3.147 -1.281 1.00 0.00 N ATOM 98 CA PHE X 8 -3.641 1.701 -1.451 1.00 0.00 C ATOM 99 C PHE X 8 -3.425 0.970 -0.127 1.00 0.00 C ATOM 100 O PHE X 8 -4.057 -0.051 0.136 1.00 0.00 O ATOM 101 CB PHE X 8 -2.624 1.221 -2.488 1.00 0.00 C ATOM 102 CG PHE X 8 -2.864 -0.183 -2.973 1.00 0.00 C ATOM 103 CD1 PHE X 8 -4.145 -0.610 -3.289 1.00 0.00 C ATOM 104 CD2 PHE X 8 -1.811 -1.073 -3.119 1.00 0.00 C ATOM 105 CE1 PHE X 8 -4.369 -1.897 -3.740 1.00 0.00 C ATOM 106 CE2 PHE X 8 -2.031 -2.360 -3.570 1.00 0.00 C ATOM 107 CZ PHE X 8 -3.311 -2.772 -3.881 1.00 0.00 C ATOM 0 H PHE X 8 -2.840 3.592 -1.867 1.00 0.00 H new ATOM 0 HA PHE X 8 -4.647 1.472 -1.803 1.00 0.00 H new ATOM 0 HB2 PHE X 8 -2.643 1.898 -3.342 1.00 0.00 H new ATOM 0 HB3 PHE X 8 -1.625 1.280 -2.057 1.00 0.00 H new ATOM 0 HD1 PHE X 8 -4.977 0.071 -3.181 1.00 0.00 H new ATOM 0 HD2 PHE X 8 -0.807 -0.756 -2.877 1.00 0.00 H new ATOM 0 HE1 PHE X 8 -5.371 -2.218 -3.982 1.00 0.00 H new ATOM 0 HE2 PHE X 8 -1.202 -3.043 -3.679 1.00 0.00 H new ATOM 0 HZ PHE X 8 -3.484 -3.778 -4.234 1.00 0.00 H new ATOM 117 N ASN X 9 -2.531 1.496 0.701 1.00 0.00 N ATOM 118 CA ASN X 9 -2.238 0.888 1.997 1.00 0.00 C ATOM 119 C ASN X 9 -3.427 0.996 2.940 1.00 0.00 C ATOM 120 O ASN X 9 -3.766 0.041 3.635 1.00 0.00 O ATOM 121 CB ASN X 9 -1.016 1.541 2.643 1.00 0.00 C ATOM 122 CG ASN X 9 0.275 1.153 1.960 1.00 0.00 C ATOM 123 OD1 ASN X 9 0.590 -0.030 1.831 1.00 0.00 O ATOM 124 ND2 ASN X 9 1.036 2.144 1.532 1.00 0.00 N ATOM 0 H ASN X 9 -1.996 2.341 0.501 1.00 0.00 H new ATOM 0 HA ASN X 9 -2.027 -0.166 1.818 1.00 0.00 H new ATOM 0 HB2 ASN X 9 -1.128 2.625 2.612 1.00 0.00 H new ATOM 0 HB3 ASN X 9 -0.968 1.255 3.694 1.00 0.00 H new ATOM 0 HD21 ASN X 9 1.925 1.943 1.073 1.00 0.00 H new ATOM 0 HD22 ASN X 9 0.735 3.110 1.660 1.00 0.00 H new ATOM 131 N TYR X 10 -4.048 2.165 2.966 1.00 0.00 N ATOM 132 CA TYR X 10 -5.196 2.405 3.829 1.00 0.00 C ATOM 133 C TYR X 10 -6.429 1.669 3.314 1.00 0.00 C ATOM 134 O TYR X 10 -7.156 1.034 4.079 1.00 0.00 O ATOM 135 CB TYR X 10 -5.479 3.909 3.911 1.00 0.00 C ATOM 136 CG TYR X 10 -6.661 4.267 4.786 1.00 0.00 C ATOM 137 CD1 TYR X 10 -6.754 3.799 6.091 1.00 0.00 C ATOM 138 CD2 TYR X 10 -7.684 5.071 4.302 1.00 0.00 C ATOM 139 CE1 TYR X 10 -7.834 4.124 6.889 1.00 0.00 C ATOM 140 CE2 TYR X 10 -8.767 5.401 5.094 1.00 0.00 C ATOM 141 CZ TYR X 10 -8.837 4.924 6.386 1.00 0.00 C ATOM 142 OH TYR X 10 -9.914 5.250 7.177 1.00 0.00 O ATOM 0 H TYR X 10 -3.775 2.966 2.397 1.00 0.00 H new ATOM 0 HA TYR X 10 -4.964 2.026 4.824 1.00 0.00 H new ATOM 0 HB2 TYR X 10 -4.592 4.415 4.292 1.00 0.00 H new ATOM 0 HB3 TYR X 10 -5.656 4.290 2.905 1.00 0.00 H new ATOM 0 HD1 TYR X 10 -5.970 3.171 6.488 1.00 0.00 H new ATOM 0 HD2 TYR X 10 -7.632 5.445 3.290 1.00 0.00 H new ATOM 0 HE1 TYR X 10 -7.892 3.753 7.902 1.00 0.00 H new ATOM 0 HE2 TYR X 10 -9.554 6.029 4.703 1.00 0.00 H new ATOM 0 HH TYR X 10 -10.530 5.821 6.672 1.00 0.00 H new ATOM 152 N ASP X 11 -6.659 1.781 2.014 1.00 0.00 N ATOM 153 CA ASP X 11 -7.808 1.159 1.363 1.00 0.00 C ATOM 154 C ASP X 11 -7.687 -0.360 1.354 1.00 0.00 C ATOM 155 O ASP X 11 -8.688 -1.073 1.266 1.00 0.00 O ATOM 156 CB ASP X 11 -7.956 1.679 -0.073 1.00 0.00 C ATOM 157 CG ASP X 11 -8.161 3.185 -0.141 1.00 0.00 C ATOM 158 OD1 ASP X 11 -8.235 3.835 0.925 1.00 0.00 O ATOM 159 OD2 ASP X 11 -8.239 3.728 -1.261 1.00 0.00 O ATOM 0 H ASP X 11 -6.056 2.305 1.379 1.00 0.00 H new ATOM 0 HA ASP X 11 -8.696 1.426 1.935 1.00 0.00 H new ATOM 0 HB2 ASP X 11 -7.066 1.413 -0.644 1.00 0.00 H new ATOM 0 HB3 ASP X 11 -8.801 1.181 -0.549 1.00 0.00 H new ATOM 164 N HIS X 12 -6.460 -0.858 1.435 1.00 0.00 N ATOM 165 CA HIS X 12 -6.219 -2.294 1.431 1.00 0.00 C ATOM 166 C HIS X 12 -5.104 -2.678 2.397 1.00 0.00 C ATOM 167 O HIS X 12 -3.942 -2.840 2.009 1.00 0.00 O ATOM 168 CB HIS X 12 -5.903 -2.787 0.019 1.00 0.00 C ATOM 169 CG HIS X 12 -7.130 -3.105 -0.774 1.00 0.00 C ATOM 170 ND1 HIS X 12 -7.963 -4.162 -0.478 1.00 0.00 N ATOM 171 CD2 HIS X 12 -7.681 -2.483 -1.841 1.00 0.00 C ATOM 172 CE1 HIS X 12 -8.970 -4.179 -1.326 1.00 0.00 C ATOM 173 NE2 HIS X 12 -8.827 -3.169 -2.167 1.00 0.00 N ATOM 0 H HIS X 12 -5.617 -0.288 1.504 1.00 0.00 H new ATOM 0 HA HIS X 12 -7.133 -2.781 1.771 1.00 0.00 H new ATOM 0 HB2 HIS X 12 -5.325 -2.026 -0.505 1.00 0.00 H new ATOM 0 HB3 HIS X 12 -5.276 -3.677 0.082 1.00 0.00 H new ATOM 0 HD1 HIS X 12 -7.821 -4.828 0.281 1.00 0.00 H new ATOM 0 HD2 HIS X 12 -7.293 -1.610 -2.344 1.00 0.00 H new ATOM 0 HE1 HIS X 12 -9.777 -4.897 -1.333 1.00 0.00 H new ATOM 182 N PRO X 13 -5.457 -2.829 3.681 1.00 0.00 N ATOM 183 CA PRO X 13 -4.510 -3.198 4.732 1.00 0.00 C ATOM 184 C PRO X 13 -4.120 -4.676 4.686 1.00 0.00 C ATOM 185 O PRO X 13 -3.110 -5.074 5.263 1.00 0.00 O ATOM 186 CB PRO X 13 -5.274 -2.885 6.019 1.00 0.00 C ATOM 187 CG PRO X 13 -6.709 -3.049 5.656 1.00 0.00 C ATOM 188 CD PRO X 13 -6.825 -2.648 4.210 1.00 0.00 C ATOM 0 HA PRO X 13 -3.567 -2.660 4.634 1.00 0.00 H new ATOM 0 HB2 PRO X 13 -4.989 -3.563 6.824 1.00 0.00 H new ATOM 0 HB3 PRO X 13 -5.067 -1.873 6.367 1.00 0.00 H new ATOM 0 HG2 PRO X 13 -7.032 -4.080 5.801 1.00 0.00 H new ATOM 0 HG3 PRO X 13 -7.343 -2.425 6.285 1.00 0.00 H new ATOM 0 HD2 PRO X 13 -7.545 -3.271 3.679 1.00 0.00 H new ATOM 0 HD3 PRO X 13 -7.160 -1.616 4.107 1.00 0.00 H new ATOM 196 N GLU X 14 -4.925 -5.484 4.003 1.00 0.00 N ATOM 197 CA GLU X 14 -4.658 -6.912 3.894 1.00 0.00 C ATOM 198 C GLU X 14 -3.560 -7.180 2.865 1.00 0.00 C ATOM 199 O GLU X 14 -2.736 -8.075 3.042 1.00 0.00 O ATOM 200 CB GLU X 14 -5.944 -7.698 3.554 1.00 0.00 C ATOM 201 CG GLU X 14 -6.375 -7.670 2.085 1.00 0.00 C ATOM 202 CD GLU X 14 -6.894 -6.322 1.618 1.00 0.00 C ATOM 203 OE1 GLU X 14 -6.125 -5.347 1.633 1.00 0.00 O ATOM 204 OE2 GLU X 14 -8.067 -6.235 1.209 1.00 0.00 O ATOM 0 H GLU X 14 -5.767 -5.174 3.517 1.00 0.00 H new ATOM 0 HA GLU X 14 -4.306 -7.263 4.864 1.00 0.00 H new ATOM 0 HB2 GLU X 14 -5.801 -8.737 3.851 1.00 0.00 H new ATOM 0 HB3 GLU X 14 -6.759 -7.303 4.160 1.00 0.00 H new ATOM 0 HG2 GLU X 14 -5.527 -7.956 1.463 1.00 0.00 H new ATOM 0 HG3 GLU X 14 -7.151 -8.420 1.931 1.00 0.00 H new ATOM 211 N ILE X 15 -3.561 -6.399 1.790 1.00 0.00 N ATOM 212 CA ILE X 15 -2.573 -6.548 0.729 1.00 0.00 C ATOM 213 C ILE X 15 -1.202 -6.057 1.187 1.00 0.00 C ATOM 214 O ILE X 15 -0.184 -6.700 0.931 1.00 0.00 O ATOM 215 CB ILE X 15 -2.999 -5.786 -0.548 1.00 0.00 C ATOM 216 CG1 ILE X 15 -4.341 -6.324 -1.057 1.00 0.00 C ATOM 217 CG2 ILE X 15 -1.930 -5.903 -1.628 1.00 0.00 C ATOM 218 CD1 ILE X 15 -4.858 -5.618 -2.292 1.00 0.00 C ATOM 0 H ILE X 15 -4.238 -5.653 1.631 1.00 0.00 H new ATOM 0 HA ILE X 15 -2.509 -7.610 0.494 1.00 0.00 H new ATOM 0 HB ILE X 15 -3.115 -4.731 -0.301 1.00 0.00 H new ATOM 0 HG12 ILE X 15 -4.235 -7.387 -1.276 1.00 0.00 H new ATOM 0 HG13 ILE X 15 -5.082 -6.234 -0.263 1.00 0.00 H new ATOM 0 HG21 ILE X 15 -2.250 -5.360 -2.517 1.00 0.00 H new ATOM 0 HG22 ILE X 15 -0.995 -5.480 -1.262 1.00 0.00 H new ATOM 0 HG23 ILE X 15 -1.780 -6.953 -1.879 1.00 0.00 H new ATOM 0 HD11 ILE X 15 -5.811 -6.056 -2.590 1.00 0.00 H new ATOM 0 HD12 ILE X 15 -4.998 -4.559 -2.074 1.00 0.00 H new ATOM 0 HD13 ILE X 15 -4.138 -5.730 -3.103 1.00 0.00 H new