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 20:sc= 0.0799 USER MOD Single : X 4 SER OG : rot 180:sc= 0 USER MOD Single : X 9 ASN : amide:sc= -0.248 X(o=-0.25,f=-0.052) USER MOD Single : X 10 TYR OH : rot 180:sc= 0 USER MOD Single : X 12 HIS : no HE2:sc= 1.1 K(o=1.1,f=-6.1!) USER MOD ----------------------------------------------------------------- ATOM 26 N CYS X 3 1.871 -0.697 -2.921 1.00 0.00 N ATOM 27 CA CYS X 3 1.982 -0.315 -1.518 1.00 0.00 C ATOM 28 C CYS X 3 2.590 1.074 -1.349 1.00 0.00 C ATOM 29 O CYS X 3 2.404 1.709 -0.318 1.00 0.00 O ATOM 30 CB CYS X 3 2.826 -1.348 -0.784 1.00 0.00 C ATOM 31 SG CYS X 3 2.583 -3.045 -1.400 1.00 0.00 S ATOM 0 HA CYS X 3 0.978 -0.281 -1.095 1.00 0.00 H new ATOM 0 HB2 CYS X 3 3.879 -1.081 -0.879 1.00 0.00 H new ATOM 0 HB3 CYS X 3 2.584 -1.316 0.278 1.00 0.00 H new ATOM 0 HG CYS X 3 2.075 -3.004 -2.596 1.00 0.00 H new ATOM 36 N SER X 4 3.314 1.538 -2.367 1.00 0.00 N ATOM 37 CA SER X 4 3.939 2.858 -2.327 1.00 0.00 C ATOM 38 C SER X 4 2.875 3.946 -2.176 1.00 0.00 C ATOM 39 O SER X 4 3.147 5.034 -1.672 1.00 0.00 O ATOM 40 CB SER X 4 4.763 3.090 -3.598 1.00 0.00 C ATOM 41 OG SER X 4 5.455 4.325 -3.548 1.00 0.00 O ATOM 0 H SER X 4 3.482 1.019 -3.229 1.00 0.00 H new ATOM 0 HA SER X 4 4.605 2.904 -1.465 1.00 0.00 H new ATOM 0 HB2 SER X 4 5.477 2.276 -3.724 1.00 0.00 H new ATOM 0 HB3 SER X 4 4.106 3.075 -4.467 1.00 0.00 H new ATOM 0 HG SER X 4 5.973 4.444 -4.372 1.00 0.00 H new ATOM 47 N ASP X 5 1.662 3.623 -2.609 1.00 0.00 N ATOM 48 CA ASP X 5 0.527 4.533 -2.524 1.00 0.00 C ATOM 49 C ASP X 5 -0.037 4.511 -1.105 1.00 0.00 C ATOM 50 O ASP X 5 -0.567 3.493 -0.661 1.00 0.00 O ATOM 51 CB ASP X 5 -0.534 4.089 -3.539 1.00 0.00 C ATOM 52 CG ASP X 5 -1.797 4.939 -3.567 1.00 0.00 C ATOM 53 OD1 ASP X 5 -1.909 5.896 -2.782 1.00 0.00 O ATOM 54 OD2 ASP X 5 -2.693 4.624 -4.394 1.00 0.00 O ATOM 0 H ASP X 5 1.438 2.721 -3.030 1.00 0.00 H new ATOM 0 HA ASP X 5 0.837 5.552 -2.754 1.00 0.00 H new ATOM 0 HB2 ASP X 5 -0.088 4.096 -4.534 1.00 0.00 H new ATOM 0 HB3 ASP X 5 -0.813 3.058 -3.322 1.00 0.00 H new ATOM 59 N PRO X 6 0.071 5.634 -0.374 1.00 0.00 N ATOM 60 CA PRO X 6 -0.427 5.742 1.003 1.00 0.00 C ATOM 61 C PRO X 6 -1.930 5.500 1.087 1.00 0.00 C ATOM 62 O PRO X 6 -2.440 4.978 2.078 1.00 0.00 O ATOM 63 CB PRO X 6 -0.088 7.181 1.409 1.00 0.00 C ATOM 64 CG PRO X 6 0.147 7.907 0.127 1.00 0.00 C ATOM 65 CD PRO X 6 0.689 6.888 -0.833 1.00 0.00 C ATOM 0 HA PRO X 6 0.023 4.995 1.657 1.00 0.00 H new ATOM 0 HB2 PRO X 6 -0.904 7.633 1.973 1.00 0.00 H new ATOM 0 HB3 PRO X 6 0.796 7.212 2.046 1.00 0.00 H new ATOM 0 HG2 PRO X 6 -0.778 8.344 -0.249 1.00 0.00 H new ATOM 0 HG3 PRO X 6 0.853 8.726 0.266 1.00 0.00 H new ATOM 0 HD2 PRO X 6 0.415 7.119 -1.863 1.00 0.00 H new ATOM 0 HD3 PRO X 6 1.777 6.838 -0.796 1.00 0.00 H new ATOM 73 N ARG X 7 -2.627 5.871 0.025 1.00 0.00 N ATOM 74 CA ARG X 7 -4.065 5.690 -0.058 1.00 0.00 C ATOM 75 C ARG X 7 -4.391 4.201 -0.151 1.00 0.00 C ATOM 76 O ARG X 7 -5.359 3.723 0.444 1.00 0.00 O ATOM 77 CB ARG X 7 -4.592 6.433 -1.282 1.00 0.00 C ATOM 78 CG ARG X 7 -6.082 6.285 -1.516 1.00 0.00 C ATOM 79 CD ARG X 7 -6.382 6.356 -3.002 1.00 0.00 C ATOM 80 NE ARG X 7 -5.671 5.298 -3.716 1.00 0.00 N ATOM 81 CZ ARG X 7 -6.009 4.012 -3.653 1.00 0.00 C ATOM 82 NH1 ARG X 7 -7.154 3.651 -3.092 1.00 0.00 N ATOM 83 NH2 ARG X 7 -5.207 3.093 -4.168 1.00 0.00 N ATOM 0 H ARG X 7 -2.213 6.304 -0.800 1.00 0.00 H new ATOM 0 HA ARG X 7 -4.543 6.093 0.835 1.00 0.00 H new ATOM 0 HB2 ARG X 7 -4.357 7.492 -1.177 1.00 0.00 H new ATOM 0 HB3 ARG X 7 -4.062 6.075 -2.164 1.00 0.00 H new ATOM 0 HG2 ARG X 7 -6.430 5.335 -1.111 1.00 0.00 H new ATOM 0 HG3 ARG X 7 -6.621 7.072 -0.989 1.00 0.00 H new ATOM 0 HD2 ARG X 7 -7.455 6.258 -3.168 1.00 0.00 H new ATOM 0 HD3 ARG X 7 -6.086 7.330 -3.393 1.00 0.00 H new ATOM 0 HE ARG X 7 -4.872 5.559 -4.294 1.00 0.00 H new ATOM 0 HH11 ARG X 7 -7.779 4.359 -2.707 1.00 0.00 H new ATOM 0 HH12 ARG X 7 -7.410 2.665 -3.045 1.00 0.00 H new ATOM 0 HH21 ARG X 7 -4.332 3.371 -4.612 1.00 0.00 H new ATOM 0 HH22 ARG X 7 -5.464 2.107 -4.121 1.00 0.00 H new ATOM 97 N PHE X 8 -3.554 3.480 -0.894 1.00 0.00 N ATOM 98 CA PHE X 8 -3.706 2.037 -1.083 1.00 0.00 C ATOM 99 C PHE X 8 -3.495 1.303 0.239 1.00 0.00 C ATOM 100 O PHE X 8 -4.070 0.245 0.481 1.00 0.00 O ATOM 101 CB PHE X 8 -2.708 1.530 -2.130 1.00 0.00 C ATOM 102 CG PHE X 8 -2.967 0.123 -2.595 1.00 0.00 C ATOM 103 CD1 PHE X 8 -4.195 -0.227 -3.131 1.00 0.00 C ATOM 104 CD2 PHE X 8 -1.981 -0.846 -2.505 1.00 0.00 C ATOM 105 CE1 PHE X 8 -4.435 -1.516 -3.566 1.00 0.00 C ATOM 106 CE2 PHE X 8 -2.215 -2.137 -2.939 1.00 0.00 C ATOM 107 CZ PHE X 8 -3.443 -2.472 -3.470 1.00 0.00 C ATOM 0 H PHE X 8 -2.752 3.878 -1.382 1.00 0.00 H new ATOM 0 HA PHE X 8 -4.718 1.839 -1.436 1.00 0.00 H new ATOM 0 HB2 PHE X 8 -2.732 2.196 -2.992 1.00 0.00 H new ATOM 0 HB3 PHE X 8 -1.702 1.584 -1.714 1.00 0.00 H new ATOM 0 HD1 PHE X 8 -4.974 0.517 -3.210 1.00 0.00 H new ATOM 0 HD2 PHE X 8 -1.017 -0.589 -2.090 1.00 0.00 H new ATOM 0 HE1 PHE X 8 -5.398 -1.776 -3.981 1.00 0.00 H new ATOM 0 HE2 PHE X 8 -1.437 -2.883 -2.862 1.00 0.00 H new ATOM 0 HZ PHE X 8 -3.628 -3.480 -3.810 1.00 0.00 H new ATOM 117 N ASN X 9 -2.663 1.881 1.094 1.00 0.00 N ATOM 118 CA ASN X 9 -2.378 1.299 2.400 1.00 0.00 C ATOM 119 C ASN X 9 -3.639 1.303 3.255 1.00 0.00 C ATOM 120 O ASN X 9 -3.822 0.453 4.125 1.00 0.00 O ATOM 121 CB ASN X 9 -1.281 2.089 3.126 1.00 0.00 C ATOM 122 CG ASN X 9 0.059 2.090 2.411 1.00 0.00 C ATOM 123 OD1 ASN X 9 0.977 2.807 2.803 1.00 0.00 O ATOM 124 ND2 ASN X 9 0.191 1.288 1.366 1.00 0.00 N ATOM 0 H ASN X 9 -2.172 2.755 0.907 1.00 0.00 H new ATOM 0 HA ASN X 9 -2.034 0.276 2.245 1.00 0.00 H new ATOM 0 HB2 ASN X 9 -1.614 3.119 3.253 1.00 0.00 H new ATOM 0 HB3 ASN X 9 -1.148 1.672 4.124 1.00 0.00 H new ATOM 0 HD21 ASN X 9 1.075 1.252 0.859 1.00 0.00 H new ATOM 0 HD22 ASN X 9 -0.592 0.706 1.068 1.00 0.00 H new ATOM 131 N TYR X 10 -4.492 2.291 3.006 1.00 0.00 N ATOM 132 CA TYR X 10 -5.728 2.452 3.752 1.00 0.00 C ATOM 133 C TYR X 10 -6.878 1.625 3.170 1.00 0.00 C ATOM 134 O TYR X 10 -7.627 0.999 3.919 1.00 0.00 O ATOM 135 CB TYR X 10 -6.117 3.933 3.788 1.00 0.00 C ATOM 136 CG TYR X 10 -7.342 4.226 4.625 1.00 0.00 C ATOM 137 CD1 TYR X 10 -7.435 3.777 5.937 1.00 0.00 C ATOM 138 CD2 TYR X 10 -8.404 4.950 4.102 1.00 0.00 C ATOM 139 CE1 TYR X 10 -8.554 4.041 6.703 1.00 0.00 C ATOM 140 CE2 TYR X 10 -9.527 5.220 4.862 1.00 0.00 C ATOM 141 CZ TYR X 10 -9.596 4.762 6.162 1.00 0.00 C ATOM 142 OH TYR X 10 -10.713 5.027 6.921 1.00 0.00 O ATOM 0 H TYR X 10 -4.345 2.997 2.285 1.00 0.00 H new ATOM 0 HA TYR X 10 -5.549 2.085 4.763 1.00 0.00 H new ATOM 0 HB2 TYR X 10 -5.277 4.509 4.177 1.00 0.00 H new ATOM 0 HB3 TYR X 10 -6.295 4.276 2.769 1.00 0.00 H new ATOM 0 HD1 TYR X 10 -6.619 3.213 6.365 1.00 0.00 H new ATOM 0 HD2 TYR X 10 -8.352 5.308 3.085 1.00 0.00 H new ATOM 0 HE1 TYR X 10 -8.612 3.684 7.721 1.00 0.00 H new ATOM 0 HE2 TYR X 10 -10.345 5.786 4.441 1.00 0.00 H new ATOM 0 HH TYR X 10 -11.353 5.546 6.391 1.00 0.00 H new ATOM 152 N ASP X 11 -7.042 1.642 1.848 1.00 0.00 N ATOM 153 CA ASP X 11 -8.142 0.902 1.221 1.00 0.00 C ATOM 154 C ASP X 11 -7.856 -0.594 1.141 1.00 0.00 C ATOM 155 O ASP X 11 -8.781 -1.400 1.024 1.00 0.00 O ATOM 156 CB ASP X 11 -8.511 1.462 -0.171 1.00 0.00 C ATOM 157 CG ASP X 11 -7.539 1.106 -1.289 1.00 0.00 C ATOM 158 OD1 ASP X 11 -6.397 0.719 -1.009 1.00 0.00 O ATOM 159 OD2 ASP X 11 -7.921 1.250 -2.473 1.00 0.00 O ATOM 0 H ASP X 11 -6.441 2.149 1.198 1.00 0.00 H new ATOM 0 HA ASP X 11 -9.006 1.043 1.871 1.00 0.00 H new ATOM 0 HB2 ASP X 11 -9.502 1.096 -0.442 1.00 0.00 H new ATOM 0 HB3 ASP X 11 -8.580 2.548 -0.102 1.00 0.00 H new ATOM 164 N HIS X 12 -6.583 -0.968 1.190 1.00 0.00 N ATOM 165 CA HIS X 12 -6.201 -2.374 1.112 1.00 0.00 C ATOM 166 C HIS X 12 -5.025 -2.697 2.029 1.00 0.00 C ATOM 167 O HIS X 12 -3.943 -3.076 1.567 1.00 0.00 O ATOM 168 CB HIS X 12 -5.869 -2.754 -0.330 1.00 0.00 C ATOM 169 CG HIS X 12 -7.086 -2.944 -1.173 1.00 0.00 C ATOM 170 ND1 HIS X 12 -7.982 -3.967 -0.970 1.00 0.00 N ATOM 171 CD2 HIS X 12 -7.575 -2.217 -2.202 1.00 0.00 C ATOM 172 CE1 HIS X 12 -8.969 -3.863 -1.833 1.00 0.00 C ATOM 173 NE2 HIS X 12 -8.751 -2.807 -2.598 1.00 0.00 N ATOM 0 H HIS X 12 -5.800 -0.321 1.283 1.00 0.00 H new ATOM 0 HA HIS X 12 -7.052 -2.964 1.451 1.00 0.00 H new ATOM 0 HB2 HIS X 12 -5.245 -1.977 -0.771 1.00 0.00 H new ATOM 0 HB3 HIS X 12 -5.283 -3.673 -0.333 1.00 0.00 H new ATOM 0 HD1 HIS X 12 -7.895 -4.694 -0.260 1.00 0.00 H new ATOM 0 HD2 HIS X 12 -7.125 -1.335 -2.633 1.00 0.00 H new ATOM 0 HE1 HIS X 12 -9.816 -4.529 -1.905 1.00 0.00 H new ATOM 182 N PRO X 13 -5.224 -2.570 3.352 1.00 0.00 N ATOM 183 CA PRO X 13 -4.186 -2.865 4.336 1.00 0.00 C ATOM 184 C PRO X 13 -3.835 -4.350 4.369 1.00 0.00 C ATOM 185 O PRO X 13 -2.718 -4.726 4.732 1.00 0.00 O ATOM 186 CB PRO X 13 -4.807 -2.429 5.666 1.00 0.00 C ATOM 187 CG PRO X 13 -6.277 -2.488 5.440 1.00 0.00 C ATOM 188 CD PRO X 13 -6.487 -2.149 3.992 1.00 0.00 C ATOM 0 HA PRO X 13 -3.252 -2.352 4.108 1.00 0.00 H new ATOM 0 HB2 PRO X 13 -4.505 -3.090 6.478 1.00 0.00 H new ATOM 0 HB3 PRO X 13 -4.489 -1.423 5.939 1.00 0.00 H new ATOM 0 HG2 PRO X 13 -6.668 -3.479 5.669 1.00 0.00 H new ATOM 0 HG3 PRO X 13 -6.800 -1.782 6.086 1.00 0.00 H new ATOM 0 HD2 PRO X 13 -7.344 -2.679 3.576 1.00 0.00 H new ATOM 0 HD3 PRO X 13 -6.672 -1.084 3.852 1.00 0.00 H new ATOM 196 N GLU X 14 -4.799 -5.186 3.991 1.00 0.00 N ATOM 197 CA GLU X 14 -4.613 -6.629 3.978 1.00 0.00 C ATOM 198 C GLU X 14 -3.602 -7.044 2.911 1.00 0.00 C ATOM 199 O GLU X 14 -2.838 -7.988 3.109 1.00 0.00 O ATOM 200 CB GLU X 14 -5.956 -7.359 3.764 1.00 0.00 C ATOM 201 CG GLU X 14 -6.498 -7.322 2.333 1.00 0.00 C ATOM 202 CD GLU X 14 -7.064 -5.974 1.922 1.00 0.00 C ATOM 203 OE1 GLU X 14 -7.116 -5.059 2.764 1.00 0.00 O ATOM 204 OE2 GLU X 14 -7.458 -5.830 0.744 1.00 0.00 O ATOM 0 H GLU X 14 -5.724 -4.882 3.688 1.00 0.00 H new ATOM 0 HA GLU X 14 -4.218 -6.919 4.952 1.00 0.00 H new ATOM 0 HB2 GLU X 14 -5.837 -8.400 4.063 1.00 0.00 H new ATOM 0 HB3 GLU X 14 -6.700 -6.920 4.429 1.00 0.00 H new ATOM 0 HG2 GLU X 14 -5.697 -7.594 1.645 1.00 0.00 H new ATOM 0 HG3 GLU X 14 -7.276 -8.078 2.230 1.00 0.00 H new ATOM 211 N ILE X 15 -3.602 -6.340 1.782 1.00 0.00 N ATOM 212 CA ILE X 15 -2.684 -6.651 0.696 1.00 0.00 C ATOM 213 C ILE X 15 -1.248 -6.331 1.095 1.00 0.00 C ATOM 214 O ILE X 15 -0.369 -7.187 1.012 1.00 0.00 O ATOM 215 CB ILE X 15 -3.052 -5.892 -0.600 1.00 0.00 C ATOM 216 CG1 ILE X 15 -4.447 -6.312 -1.074 1.00 0.00 C ATOM 217 CG2 ILE X 15 -2.014 -6.150 -1.688 1.00 0.00 C ATOM 218 CD1 ILE X 15 -4.883 -5.651 -2.365 1.00 0.00 C ATOM 0 H ILE X 15 -4.226 -5.554 1.598 1.00 0.00 H new ATOM 0 HA ILE X 15 -2.770 -7.719 0.498 1.00 0.00 H new ATOM 0 HB ILE X 15 -3.061 -4.823 -0.389 1.00 0.00 H new ATOM 0 HG12 ILE X 15 -4.464 -7.394 -1.208 1.00 0.00 H new ATOM 0 HG13 ILE X 15 -5.171 -6.076 -0.294 1.00 0.00 H new ATOM 0 HG21 ILE X 15 -2.291 -5.607 -2.592 1.00 0.00 H new ATOM 0 HG22 ILE X 15 -1.036 -5.810 -1.346 1.00 0.00 H new ATOM 0 HG23 ILE X 15 -1.972 -7.217 -1.905 1.00 0.00 H new ATOM 0 HD11 ILE X 15 -5.880 -6.000 -2.634 1.00 0.00 H new ATOM 0 HD12 ILE X 15 -4.901 -4.569 -2.232 1.00 0.00 H new ATOM 0 HD13 ILE X 15 -4.183 -5.908 -3.160 1.00 0.00 H new