USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 97 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 14 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 155:sc= -0.189 (180deg=-0.455) USER MOD Single : A 4 HIS : no HD1:sc= -0.543 K(o=-0.54,f=0) USER MOD Single : A 6 SER OG : rot 61:sc= 1.05 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.316 -0.610 0.153 1.00 0.00 N ATOM 2 CA GLY A 1 8.903 0.247 1.233 1.00 0.00 C ATOM 3 C GLY A 1 7.770 1.142 0.841 1.00 0.00 C ATOM 4 O GLY A 1 7.825 2.345 1.043 1.00 0.00 O ATOM 0 H2 GLY A 1 10.309 -0.887 0.290 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.604 -0.363 2.085 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.748 0.854 1.557 1.00 0.00 H new ATOM 8 N PHE A 2 6.749 0.568 0.275 1.00 0.00 N ATOM 9 CA PHE A 2 5.605 1.330 -0.151 1.00 0.00 C ATOM 10 C PHE A 2 4.357 0.574 0.235 1.00 0.00 C ATOM 11 O PHE A 2 4.262 -0.626 -0.025 1.00 0.00 O ATOM 12 CB PHE A 2 5.662 1.558 -1.676 1.00 0.00 C ATOM 13 CG PHE A 2 4.575 2.455 -2.216 1.00 0.00 C ATOM 14 CD1 PHE A 2 3.454 1.921 -2.834 1.00 0.00 C ATOM 15 CD2 PHE A 2 4.679 3.829 -2.107 1.00 0.00 C ATOM 16 CE1 PHE A 2 2.462 2.741 -3.328 1.00 0.00 C ATOM 17 CE2 PHE A 2 3.690 4.653 -2.598 1.00 0.00 C ATOM 18 CZ PHE A 2 2.580 4.110 -3.210 1.00 0.00 C ATOM 0 H PHE A 2 6.683 -0.434 0.095 1.00 0.00 H new ATOM 0 HA PHE A 2 5.599 2.307 0.332 1.00 0.00 H new ATOM 0 HB2 PHE A 2 6.631 1.989 -1.930 1.00 0.00 H new ATOM 0 HB3 PHE A 2 5.601 0.592 -2.178 1.00 0.00 H new ATOM 0 HD1 PHE A 2 3.357 0.850 -2.929 1.00 0.00 H new ATOM 0 HD2 PHE A 2 5.546 4.262 -1.631 1.00 0.00 H new ATOM 0 HE1 PHE A 2 1.594 2.312 -3.807 1.00 0.00 H new ATOM 0 HE2 PHE A 2 3.784 5.725 -2.504 1.00 0.00 H new ATOM 0 HZ PHE A 2 1.805 4.755 -3.596 1.00 0.00 H new ATOM 28 N CYS A 3 3.438 1.244 0.874 1.00 0.00 N ATOM 29 CA CYS A 3 2.198 0.638 1.289 1.00 0.00 C ATOM 30 C CYS A 3 1.028 1.430 0.751 1.00 0.00 C ATOM 31 O CYS A 3 0.969 2.661 0.910 1.00 0.00 O ATOM 32 CB CYS A 3 2.111 0.571 2.811 1.00 0.00 C ATOM 33 SG CYS A 3 3.417 -0.417 3.622 1.00 0.00 S ATOM 0 H CYS A 3 3.526 2.229 1.124 1.00 0.00 H new ATOM 0 HA CYS A 3 2.165 -0.376 0.891 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.148 1.586 3.206 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.141 0.157 3.086 1.00 0.00 H new ATOM 38 N HIS A 4 0.108 0.748 0.117 1.00 0.00 N ATOM 39 CA HIS A 4 -1.059 1.393 -0.420 1.00 0.00 C ATOM 40 C HIS A 4 -2.259 0.978 0.409 1.00 0.00 C ATOM 41 O HIS A 4 -2.490 -0.220 0.623 1.00 0.00 O ATOM 42 CB HIS A 4 -1.263 1.032 -1.908 1.00 0.00 C ATOM 43 CG HIS A 4 -2.340 1.829 -2.611 1.00 0.00 C ATOM 44 ND1 HIS A 4 -2.085 2.795 -3.557 1.00 0.00 N ATOM 45 CD2 HIS A 4 -3.687 1.766 -2.503 1.00 0.00 C ATOM 46 CE1 HIS A 4 -3.250 3.282 -3.985 1.00 0.00 C ATOM 47 NE2 HIS A 4 -4.262 2.686 -3.375 1.00 0.00 N ATOM 0 H HIS A 4 0.147 -0.259 -0.039 1.00 0.00 H new ATOM 0 HA HIS A 4 -0.933 2.475 -0.371 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -0.320 1.177 -2.435 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.509 -0.027 -1.980 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -4.231 1.106 -1.844 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -3.354 4.058 -4.729 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -5.257 2.864 -3.515 1.00 0.00 H new ATOM 55 N ARG A 5 -2.995 1.948 0.895 1.00 0.00 N ATOM 56 CA ARG A 5 -4.170 1.685 1.701 1.00 0.00 C ATOM 57 C ARG A 5 -5.392 1.338 0.834 1.00 0.00 C ATOM 58 O ARG A 5 -6.231 2.180 0.510 1.00 0.00 O ATOM 59 CB ARG A 5 -4.435 2.819 2.719 1.00 0.00 C ATOM 60 CG ARG A 5 -4.558 4.210 2.111 1.00 0.00 C ATOM 61 CD ARG A 5 -4.653 5.280 3.175 1.00 0.00 C ATOM 62 NE ARG A 5 -4.721 6.628 2.591 1.00 0.00 N ATOM 63 CZ ARG A 5 -4.282 7.750 3.170 1.00 0.00 C ATOM 64 NH1 ARG A 5 -3.724 7.716 4.378 1.00 0.00 N ATOM 65 NH2 ARG A 5 -4.407 8.908 2.532 1.00 0.00 N ATOM 0 H ARG A 5 -2.801 2.938 0.746 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.970 0.795 2.298 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -5.353 2.593 3.262 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.626 2.828 3.450 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.696 4.406 1.474 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.441 4.252 1.473 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.537 5.105 3.788 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.788 5.213 3.835 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.139 6.714 1.665 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.628 6.828 4.871 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.392 8.578 4.811 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.836 8.937 1.607 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.075 9.769 2.967 1.00 0.00 H new ATOM 79 N SER A 6 -5.396 0.128 0.381 1.00 0.00 N ATOM 80 CA SER A 6 -6.459 -0.431 -0.401 1.00 0.00 C ATOM 81 C SER A 6 -7.076 -1.575 0.386 1.00 0.00 C ATOM 82 O SER A 6 -6.879 -1.668 1.604 1.00 0.00 O ATOM 83 CB SER A 6 -5.849 -0.945 -1.716 1.00 0.00 C ATOM 84 OG SER A 6 -4.619 -1.644 -1.468 1.00 0.00 O ATOM 0 H SER A 6 -4.632 -0.527 0.549 1.00 0.00 H new ATOM 0 HA SER A 6 -7.232 0.305 -0.621 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.555 -1.608 -2.215 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.667 -0.108 -2.390 1.00 0.00 H new ATOM 0 HG SER A 6 -4.793 -2.420 -0.896 1.00 0.00 H new ATOM 90 N TYR A 7 -7.838 -2.411 -0.262 1.00 0.00 N ATOM 91 CA TYR A 7 -8.275 -3.620 0.361 1.00 0.00 C ATOM 92 C TYR A 7 -7.756 -4.797 -0.456 1.00 0.00 C ATOM 93 O TYR A 7 -8.181 -4.986 -1.601 1.00 0.00 O ATOM 94 CB TYR A 7 -9.802 -3.705 0.506 1.00 0.00 C ATOM 95 CG TYR A 7 -10.226 -4.958 1.249 1.00 0.00 C ATOM 96 CD1 TYR A 7 -10.620 -6.110 0.570 1.00 0.00 C ATOM 97 CD2 TYR A 7 -10.184 -5.001 2.631 1.00 0.00 C ATOM 98 CE1 TYR A 7 -10.953 -7.260 1.254 1.00 0.00 C ATOM 99 CE2 TYR A 7 -10.522 -6.141 3.318 1.00 0.00 C ATOM 100 CZ TYR A 7 -10.904 -7.271 2.626 1.00 0.00 C ATOM 101 OH TYR A 7 -11.226 -8.417 3.311 1.00 0.00 O ATOM 0 H TYR A 7 -8.166 -2.275 -1.218 1.00 0.00 H new ATOM 0 HA TYR A 7 -7.874 -3.641 1.374 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -10.167 -2.826 1.037 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -10.263 -3.694 -0.482 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -10.665 -6.102 -0.509 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.880 -4.122 3.180 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -11.251 -8.147 0.714 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -10.489 -6.153 4.397 1.00 0.00 H new ATOM 0 HH TYR A 7 -11.140 -8.258 4.274 1.00 0.00 H new ATOM 111 N PRO A 8 -6.789 -5.564 0.058 1.00 0.00 N ATOM 112 CA PRO A 8 -6.143 -5.319 1.359 1.00 0.00 C ATOM 113 C PRO A 8 -5.055 -4.235 1.233 1.00 0.00 C ATOM 114 O PRO A 8 -4.601 -3.938 0.117 1.00 0.00 O ATOM 115 CB PRO A 8 -5.492 -6.674 1.652 1.00 0.00 C ATOM 116 CG PRO A 8 -5.136 -7.201 0.310 1.00 0.00 C ATOM 117 CD PRO A 8 -6.235 -6.760 -0.607 1.00 0.00 C ATOM 0 HA PRO A 8 -6.832 -4.973 2.129 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.611 -6.565 2.284 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.178 -7.342 2.174 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.172 -6.812 -0.020 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -5.053 -8.288 0.326 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.856 -6.525 -1.602 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.990 -7.536 -0.729 1.00 0.00 H new ATOM 125 N PRO A 9 -4.672 -3.578 2.336 1.00 0.00 N ATOM 126 CA PRO A 9 -3.594 -2.612 2.302 1.00 0.00 C ATOM 127 C PRO A 9 -2.255 -3.336 2.211 1.00 0.00 C ATOM 128 O PRO A 9 -1.729 -3.836 3.211 1.00 0.00 O ATOM 129 CB PRO A 9 -3.733 -1.837 3.618 1.00 0.00 C ATOM 130 CG PRO A 9 -4.468 -2.753 4.539 1.00 0.00 C ATOM 131 CD PRO A 9 -5.271 -3.703 3.681 1.00 0.00 C ATOM 0 HA PRO A 9 -3.639 -1.945 1.441 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.756 -1.572 4.023 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.280 -0.906 3.470 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.771 -3.302 5.172 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.123 -2.187 5.202 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.205 -4.726 4.052 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.327 -3.434 3.672 1.00 0.00 H new ATOM 139 N GLU A 10 -1.749 -3.448 1.015 1.00 0.00 N ATOM 140 CA GLU A 10 -0.558 -4.211 0.787 1.00 0.00 C ATOM 141 C GLU A 10 0.694 -3.343 0.771 1.00 0.00 C ATOM 142 O GLU A 10 0.636 -2.127 0.480 1.00 0.00 O ATOM 143 CB GLU A 10 -0.682 -5.064 -0.486 1.00 0.00 C ATOM 144 CG GLU A 10 -0.924 -4.277 -1.766 1.00 0.00 C ATOM 145 CD GLU A 10 -1.030 -5.173 -2.976 1.00 0.00 C ATOM 146 OE1 GLU A 10 -2.076 -5.163 -3.666 1.00 0.00 O ATOM 147 OE2 GLU A 10 -0.073 -5.935 -3.254 1.00 0.00 O ATOM 0 H GLU A 10 -2.146 -3.018 0.180 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.446 -4.891 1.631 1.00 0.00 H new ATOM 0 HB2 GLU A 10 0.230 -5.649 -0.604 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.500 -5.772 -0.353 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.841 -3.696 -1.665 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.111 -3.566 -1.913 1.00 0.00 H new ATOM 154 N CYS A 11 1.799 -3.956 1.110 1.00 0.00 N ATOM 155 CA CYS A 11 3.080 -3.305 1.135 1.00 0.00 C ATOM 156 C CYS A 11 4.043 -4.040 0.232 1.00 0.00 C ATOM 157 O CYS A 11 4.043 -5.272 0.182 1.00 0.00 O ATOM 158 CB CYS A 11 3.638 -3.246 2.556 1.00 0.00 C ATOM 159 SG CYS A 11 2.622 -2.281 3.727 1.00 0.00 S ATOM 0 H CYS A 11 1.832 -4.939 1.381 1.00 0.00 H new ATOM 0 HA CYS A 11 2.954 -2.283 0.778 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.741 -4.263 2.935 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.639 -2.816 2.523 1.00 0.00 H new ATOM 164 N TRP A 12 4.822 -3.290 -0.496 1.00 0.00 N ATOM 165 CA TRP A 12 5.793 -3.824 -1.416 1.00 0.00 C ATOM 166 C TRP A 12 7.192 -3.699 -0.825 1.00 0.00 C ATOM 167 O TRP A 12 7.447 -2.761 -0.064 1.00 0.00 O ATOM 168 CB TRP A 12 5.722 -3.076 -2.746 1.00 0.00 C ATOM 169 CG TRP A 12 4.451 -3.285 -3.506 1.00 0.00 C ATOM 170 CD1 TRP A 12 4.236 -4.212 -4.474 1.00 0.00 C ATOM 171 CD2 TRP A 12 3.224 -2.556 -3.374 1.00 0.00 C ATOM 172 NE1 TRP A 12 2.954 -4.103 -4.949 1.00 0.00 N ATOM 173 CE2 TRP A 12 2.316 -3.098 -4.294 1.00 0.00 C ATOM 174 CE3 TRP A 12 2.808 -1.503 -2.569 1.00 0.00 C ATOM 175 CZ2 TRP A 12 1.023 -2.622 -4.433 1.00 0.00 C ATOM 176 CZ3 TRP A 12 1.526 -1.031 -2.705 1.00 0.00 C ATOM 177 CH2 TRP A 12 0.646 -1.588 -3.631 1.00 0.00 C ATOM 0 H TRP A 12 4.801 -2.271 -0.468 1.00 0.00 H new ATOM 0 HA TRP A 12 5.572 -4.877 -1.590 1.00 0.00 H new ATOM 0 HB2 TRP A 12 5.846 -2.010 -2.556 1.00 0.00 H new ATOM 0 HB3 TRP A 12 6.559 -3.389 -3.370 1.00 0.00 H new ATOM 0 HD1 TRP A 12 4.966 -4.929 -4.819 1.00 0.00 H new ATOM 0 HE1 TRP A 12 2.544 -4.685 -5.679 1.00 0.00 H new ATOM 0 HE3 TRP A 12 3.482 -1.063 -1.848 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 0.340 -3.054 -5.150 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 1.193 -0.213 -2.083 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -0.355 -1.192 -3.714 1.00 0.00 H new ATOM 188 N PRO A 13 8.138 -4.607 -1.212 1.00 0.00 N ATOM 189 CA PRO A 13 9.524 -4.656 -0.666 1.00 0.00 C ATOM 190 C PRO A 13 10.306 -3.348 -0.806 1.00 0.00 C ATOM 191 O PRO A 13 11.284 -3.127 -0.104 1.00 0.00 O ATOM 192 CB PRO A 13 10.194 -5.751 -1.498 1.00 0.00 C ATOM 193 CG PRO A 13 9.077 -6.610 -1.952 1.00 0.00 C ATOM 194 CD PRO A 13 7.933 -5.681 -2.207 1.00 0.00 C ATOM 0 HA PRO A 13 9.504 -4.840 0.408 1.00 0.00 H new ATOM 0 HB2 PRO A 13 10.739 -5.330 -2.343 1.00 0.00 H new ATOM 0 HB3 PRO A 13 10.913 -6.316 -0.905 1.00 0.00 H new ATOM 0 HG2 PRO A 13 9.346 -7.158 -2.855 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.819 -7.351 -1.195 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.949 -5.294 -3.226 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.973 -6.178 -2.070 1.00 0.00 H new ATOM 202 N ASN A 14 9.869 -2.472 -1.695 1.00 0.00 N ATOM 203 CA ASN A 14 10.533 -1.178 -1.866 1.00 0.00 C ATOM 204 C ASN A 14 10.093 -0.162 -0.819 1.00 0.00 C ATOM 205 O ASN A 14 10.453 1.012 -0.898 1.00 0.00 O ATOM 206 CB ASN A 14 10.360 -0.599 -3.280 1.00 0.00 C ATOM 207 CG ASN A 14 11.280 -1.231 -4.315 1.00 0.00 C ATOM 208 OD1 ASN A 14 12.418 -0.785 -4.503 1.00 0.00 O ATOM 209 ND2 ASN A 14 10.802 -2.216 -5.026 1.00 0.00 N ATOM 0 H ASN A 14 9.067 -2.624 -2.306 1.00 0.00 H new ATOM 0 HA ASN A 14 11.595 -1.376 -1.722 1.00 0.00 H new ATOM 0 HB2 ASN A 14 9.325 -0.735 -3.595 1.00 0.00 H new ATOM 0 HB3 ASN A 14 10.545 0.475 -3.249 1.00 0.00 H new ATOM 0 HD21 ASN A 14 11.371 -2.639 -5.759 1.00 0.00 H new ATOM 0 HD22 ASN A 14 9.859 -2.563 -4.848 1.00 0.00 H new TER 216 ASN A 14