USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 124 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 : A 1 GLU N :NH3+ 132:sc= 0.0249 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -1.73 X(o=-1.7,f=-2) USER MOD Single : A 6 LYS NZ :NH3+ 161:sc=-0.00158 (180deg=-0.592) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -3.990 -4.139 7.180 1.00 1.00 N ATOM 2 CA GLU A 1 -2.608 -4.347 7.698 1.00 1.00 C ATOM 3 C GLU A 1 -2.152 -3.087 8.423 1.00 1.00 C ATOM 4 O GLU A 1 -2.439 -1.971 7.988 1.00 1.00 O ATOM 5 CB GLU A 1 -1.668 -4.647 6.525 1.00 1.00 C ATOM 6 CG GLU A 1 -0.278 -5.021 7.053 1.00 1.00 C ATOM 7 CD GLU A 1 -0.330 -6.386 7.735 1.00 1.00 C ATOM 8 OE1 GLU A 1 -1.360 -7.033 7.646 1.00 1.00 O ATOM 9 OE2 GLU A 1 0.665 -6.763 8.333 1.00 1.00 O ATOM 0 H1 GLU A 1 -4.036 -4.436 6.185 1.00 1.00 H new ATOM 0 H2 GLU A 1 -4.660 -4.703 7.741 1.00 1.00 H new ATOM 0 H3 GLU A 1 -4.240 -3.132 7.252 1.00 1.00 H new ATOM 0 HA GLU A 1 -2.592 -5.187 8.392 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -2.070 -5.463 5.925 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -1.597 -3.777 5.873 1.00 1.00 H new ATOM 0 HG2 GLU A 1 0.439 -5.042 6.232 1.00 1.00 H new ATOM 0 HG3 GLU A 1 0.068 -4.265 7.758 1.00 1.00 H new ATOM 18 N LEU A 2 -1.441 -3.269 9.530 1.00 1.00 N ATOM 19 CA LEU A 2 -0.955 -2.135 10.302 1.00 1.00 C ATOM 20 C LEU A 2 0.088 -1.367 9.498 1.00 1.00 C ATOM 21 O LEU A 2 0.086 -0.136 9.475 1.00 1.00 O ATOM 22 CB LEU A 2 -0.337 -2.616 11.619 1.00 1.00 C ATOM 23 CG LEU A 2 -1.435 -3.114 12.574 1.00 1.00 C ATOM 24 CD1 LEU A 2 -1.967 -4.482 12.119 1.00 1.00 C ATOM 25 CD2 LEU A 2 -0.854 -3.241 13.985 1.00 1.00 C ATOM 0 H LEU A 2 -1.191 -4.182 9.909 1.00 1.00 H new ATOM 0 HA LEU A 2 -1.796 -1.477 10.523 1.00 1.00 H new ATOM 0 HB2 LEU A 2 0.375 -3.418 11.423 1.00 1.00 H new ATOM 0 HB3 LEU A 2 0.219 -1.803 12.086 1.00 1.00 H new ATOM 0 HG LEU A 2 -2.258 -2.399 12.569 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -2.743 -4.818 12.807 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -2.384 -4.395 11.116 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -1.151 -5.205 12.111 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -1.628 -3.594 14.667 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -0.027 -3.951 13.976 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -0.493 -2.268 14.319 1.00 1.00 H new ATOM 37 N TYR A 3 0.972 -2.105 8.827 1.00 1.00 N ATOM 38 CA TYR A 3 2.015 -1.487 8.009 1.00 1.00 C ATOM 39 C TYR A 3 1.517 -1.296 6.581 1.00 1.00 C ATOM 40 O TYR A 3 1.076 -2.249 5.935 1.00 1.00 O ATOM 41 CB TYR A 3 3.262 -2.373 8.002 1.00 1.00 C ATOM 42 CG TYR A 3 4.425 -1.605 7.417 1.00 1.00 C ATOM 43 CD1 TYR A 3 5.191 -0.768 8.237 1.00 1.00 C ATOM 44 CD2 TYR A 3 4.735 -1.730 6.059 1.00 1.00 C ATOM 45 CE1 TYR A 3 6.269 -0.056 7.696 1.00 1.00 C ATOM 46 CE2 TYR A 3 5.813 -1.018 5.518 1.00 1.00 C ATOM 47 CZ TYR A 3 6.579 -0.181 6.338 1.00 1.00 C ATOM 48 OH TYR A 3 7.642 0.521 5.806 1.00 1.00 O ATOM 0 H TYR A 3 0.987 -3.125 8.833 1.00 1.00 H new ATOM 0 HA TYR A 3 2.264 -0.514 8.433 1.00 1.00 H new ATOM 0 HB2 TYR A 3 3.498 -2.694 9.017 1.00 1.00 H new ATOM 0 HB3 TYR A 3 3.077 -3.274 7.417 1.00 1.00 H new ATOM 0 HD1 TYR A 3 4.951 -0.671 9.286 1.00 1.00 H new ATOM 0 HD2 TYR A 3 4.143 -2.376 5.427 1.00 1.00 H new ATOM 0 HE1 TYR A 3 6.861 0.590 8.328 1.00 1.00 H new ATOM 0 HE2 TYR A 3 6.053 -1.115 4.469 1.00 1.00 H new ATOM 0 HH TYR A 3 7.721 0.320 4.850 1.00 1.00 H new ATOM 58 N GLU A 4 1.586 -0.061 6.089 1.00 1.00 N ATOM 59 CA GLU A 4 1.138 0.249 4.729 1.00 1.00 C ATOM 60 C GLU A 4 2.335 0.313 3.783 1.00 1.00 C ATOM 61 O GLU A 4 3.249 1.110 3.993 1.00 1.00 O ATOM 62 CB GLU A 4 0.413 1.596 4.725 1.00 1.00 C ATOM 63 CG GLU A 4 -0.872 1.491 5.548 1.00 1.00 C ATOM 64 CD GLU A 4 -1.565 2.849 5.608 1.00 1.00 C ATOM 65 OE1 GLU A 4 -1.056 3.779 5.005 1.00 1.00 O ATOM 66 OE2 GLU A 4 -2.595 2.939 6.256 1.00 1.00 O ATOM 0 H GLU A 4 1.946 0.740 6.608 1.00 1.00 H new ATOM 0 HA GLU A 4 0.459 -0.534 4.392 1.00 1.00 H new ATOM 0 HB2 GLU A 4 1.060 2.369 5.139 1.00 1.00 H new ATOM 0 HB3 GLU A 4 0.178 1.891 3.702 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -1.539 0.752 5.104 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -0.641 1.146 6.556 1.00 1.00 H new ATOM 73 N ASN A 5 2.341 -0.531 2.745 1.00 1.00 N ATOM 74 CA ASN A 5 3.457 -0.544 1.794 1.00 1.00 C ATOM 75 C ASN A 5 3.122 0.270 0.540 1.00 1.00 C ATOM 76 O ASN A 5 2.049 0.865 0.440 1.00 1.00 O ATOM 77 CB ASN A 5 3.787 -1.981 1.416 1.00 1.00 C ATOM 78 CG ASN A 5 3.930 -2.830 2.674 1.00 1.00 C ATOM 79 OD1 ASN A 5 5.001 -2.863 3.284 1.00 1.00 O ATOM 80 ND2 ASN A 5 2.910 -3.516 3.107 1.00 1.00 N ATOM 0 H ASN A 5 1.600 -1.202 2.544 1.00 1.00 H new ATOM 0 HA ASN A 5 4.324 -0.085 2.269 1.00 1.00 H new ATOM 0 HB2 ASN A 5 3.001 -2.388 0.780 1.00 1.00 H new ATOM 0 HB3 ASN A 5 4.712 -2.011 0.840 1.00 1.00 H new ATOM 0 HD21 ASN A 5 2.997 -4.081 3.952 1.00 1.00 H new ATOM 0 HD22 ASN A 5 2.025 -3.488 2.601 1.00 1.00 H new ATOM 87 N LYS A 6 4.076 0.325 -0.393 1.00 1.00 N ATOM 88 CA LYS A 6 3.920 1.108 -1.631 1.00 1.00 C ATOM 89 C LYS A 6 3.508 0.277 -2.872 1.00 1.00 C ATOM 90 O LYS A 6 2.862 0.814 -3.753 1.00 1.00 O ATOM 91 CB LYS A 6 5.247 1.829 -1.934 1.00 1.00 C ATOM 92 CG LYS A 6 5.390 3.082 -1.058 1.00 1.00 C ATOM 93 CD LYS A 6 5.237 2.710 0.423 1.00 1.00 C ATOM 94 CE LYS A 6 5.869 3.797 1.299 1.00 1.00 C ATOM 95 NZ LYS A 6 5.495 5.139 0.774 1.00 1.00 N ATOM 0 H LYS A 6 4.968 -0.163 -0.318 1.00 1.00 H new ATOM 0 HA LYS A 6 3.103 1.806 -1.448 1.00 1.00 H new ATOM 0 HB2 LYS A 6 6.084 1.154 -1.753 1.00 1.00 H new ATOM 0 HB3 LYS A 6 5.284 2.108 -2.987 1.00 1.00 H new ATOM 0 HG2 LYS A 6 6.363 3.544 -1.226 1.00 1.00 H new ATOM 0 HG3 LYS A 6 4.635 3.818 -1.336 1.00 1.00 H new ATOM 0 HD2 LYS A 6 4.182 2.597 0.672 1.00 1.00 H new ATOM 0 HD3 LYS A 6 5.715 1.750 0.618 1.00 1.00 H new ATOM 0 HE2 LYS A 6 5.530 3.691 2.330 1.00 1.00 H new ATOM 0 HE3 LYS A 6 6.953 3.687 1.307 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 5.637 5.854 1.516 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 6.091 5.369 -0.047 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 4.496 5.133 0.486 1.00 1.00 H new ATOM 109 N PRO A 7 3.899 -0.970 -2.996 1.00 1.00 N ATOM 110 CA PRO A 7 3.595 -1.822 -4.182 1.00 1.00 C ATOM 111 C PRO A 7 2.449 -2.793 -3.932 1.00 1.00 C ATOM 112 O PRO A 7 1.918 -3.414 -4.853 1.00 1.00 O ATOM 113 CB PRO A 7 4.896 -2.562 -4.330 1.00 1.00 C ATOM 114 CG PRO A 7 5.306 -2.850 -2.910 1.00 1.00 C ATOM 115 CD PRO A 7 4.660 -1.745 -2.039 1.00 1.00 C ATOM 0 HA PRO A 7 3.274 -1.255 -5.056 1.00 1.00 H new ATOM 0 HB2 PRO A 7 4.772 -3.480 -4.905 1.00 1.00 H new ATOM 0 HB3 PRO A 7 5.642 -1.960 -4.848 1.00 1.00 H new ATOM 0 HG2 PRO A 7 4.966 -3.838 -2.600 1.00 1.00 H new ATOM 0 HG3 PRO A 7 6.391 -2.840 -2.809 1.00 1.00 H new ATOM 0 HD2 PRO A 7 4.021 -2.166 -1.263 1.00 1.00 H new ATOM 0 HD3 PRO A 7 5.413 -1.137 -1.537 1.00 1.00 H new ATOM 123 N ARG A 8 2.043 -2.857 -2.676 1.00 1.00 N ATOM 124 CA ARG A 8 0.922 -3.672 -2.245 1.00 1.00 C ATOM 125 C ARG A 8 -0.196 -2.695 -1.971 1.00 1.00 C ATOM 126 O ARG A 8 -1.376 -2.969 -2.191 1.00 1.00 O ATOM 127 CB ARG A 8 1.323 -4.470 -0.979 1.00 1.00 C ATOM 128 CG ARG A 8 0.161 -4.587 0.025 1.00 1.00 C ATOM 129 CD ARG A 8 0.608 -5.438 1.208 1.00 1.00 C ATOM 130 NE ARG A 8 -0.518 -5.701 2.099 1.00 1.00 N ATOM 131 CZ ARG A 8 -0.370 -6.441 3.192 1.00 1.00 C ATOM 132 NH1 ARG A 8 0.800 -6.942 3.486 1.00 1.00 N ATOM 133 NH2 ARG A 8 -1.391 -6.668 3.971 1.00 1.00 N ATOM 0 H ARG A 8 2.488 -2.338 -1.919 1.00 1.00 H new ATOM 0 HA ARG A 8 0.614 -4.407 -2.989 1.00 1.00 H new ATOM 0 HB2 ARG A 8 1.652 -5.468 -1.269 1.00 1.00 H new ATOM 0 HB3 ARG A 8 2.170 -3.982 -0.497 1.00 1.00 H new ATOM 0 HG2 ARG A 8 -0.142 -3.597 0.367 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -0.707 -5.038 -0.456 1.00 1.00 H new ATOM 0 HD2 ARG A 8 1.025 -6.380 0.850 1.00 1.00 H new ATOM 0 HD3 ARG A 8 1.400 -4.926 1.754 1.00 1.00 H new ATOM 0 HE ARG A 8 -1.434 -5.310 1.878 1.00 1.00 H new ATOM 0 HH11 ARG A 8 1.598 -6.765 2.877 1.00 1.00 H new ATOM 0 HH12 ARG A 8 0.915 -7.510 4.325 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -2.305 -6.277 3.741 1.00 1.00 H new ATOM 0 HH22 ARG A 8 -1.276 -7.236 4.810 1.00 1.00 H new ATOM 147 N ARG A 9 0.233 -1.527 -1.494 1.00 1.00 N ATOM 148 CA ARG A 9 -0.663 -0.427 -1.175 1.00 1.00 C ATOM 149 C ARG A 9 -0.312 0.837 -1.997 1.00 1.00 C ATOM 150 O ARG A 9 -0.246 1.943 -1.459 1.00 1.00 O ATOM 151 CB ARG A 9 -0.570 -0.180 0.345 1.00 1.00 C ATOM 152 CG ARG A 9 -1.811 -0.752 1.047 1.00 1.00 C ATOM 153 CD ARG A 9 -1.569 -0.803 2.552 1.00 1.00 C ATOM 154 NE ARG A 9 -2.810 -1.108 3.254 1.00 1.00 N ATOM 155 CZ ARG A 9 -3.799 -0.223 3.322 1.00 1.00 C ATOM 156 NH1 ARG A 9 -3.667 0.947 2.759 1.00 1.00 N ATOM 157 NH2 ARG A 9 -4.900 -0.525 3.951 1.00 1.00 N ATOM 0 H ARG A 9 1.217 -1.321 -1.319 1.00 1.00 H new ATOM 0 HA ARG A 9 -1.690 -0.677 -1.442 1.00 1.00 H new ATOM 0 HB2 ARG A 9 0.331 -0.647 0.743 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -0.490 0.889 0.544 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -2.682 -0.134 0.829 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -2.027 -1.751 0.669 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -0.818 -1.559 2.781 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -1.174 0.153 2.896 1.00 1.00 H new ATOM 0 HE ARG A 9 -2.921 -2.018 3.701 1.00 1.00 H new ATOM 0 HH11 ARG A 9 -2.805 1.182 2.267 1.00 1.00 H new ATOM 0 HH12 ARG A 9 -4.426 1.627 2.811 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -5.002 -1.440 4.390 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -5.660 0.154 4.004 1.00 1.00 H new ATOM 171 N PRO A 10 -0.087 0.691 -3.283 1.00 1.00 N ATOM 172 CA PRO A 10 0.260 1.827 -4.193 1.00 1.00 C ATOM 173 C PRO A 10 -0.907 2.803 -4.353 1.00 1.00 C ATOM 174 O PRO A 10 -2.065 2.433 -4.169 1.00 1.00 O ATOM 175 CB PRO A 10 0.612 1.137 -5.529 1.00 1.00 C ATOM 176 CG PRO A 10 -0.096 -0.174 -5.480 1.00 1.00 C ATOM 177 CD PRO A 10 -0.139 -0.576 -4.009 1.00 1.00 C ATOM 0 HA PRO A 10 1.079 2.434 -3.807 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.283 1.733 -6.380 1.00 1.00 H new ATOM 0 HB3 PRO A 10 1.689 1.001 -5.632 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -1.102 -0.089 -5.891 1.00 1.00 H new ATOM 0 HG3 PRO A 10 0.428 -0.923 -6.074 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -1.048 -1.131 -3.775 1.00 1.00 H new ATOM 0 HD3 PRO A 10 0.702 -1.218 -3.748 1.00 1.00 H new ATOM 185 N TYR A 11 -0.589 4.046 -4.694 1.00 1.00 N ATOM 186 CA TYR A 11 -1.616 5.069 -4.873 1.00 1.00 C ATOM 187 C TYR A 11 -2.430 4.798 -6.136 1.00 1.00 C ATOM 188 O TYR A 11 -3.395 5.505 -6.426 1.00 1.00 O ATOM 189 CB TYR A 11 -0.966 6.452 -4.968 1.00 1.00 C ATOM 190 CG TYR A 11 -0.146 6.540 -6.233 1.00 1.00 C ATOM 191 CD1 TYR A 11 -0.737 6.991 -7.419 1.00 1.00 C ATOM 192 CD2 TYR A 11 1.203 6.168 -6.222 1.00 1.00 C ATOM 193 CE1 TYR A 11 0.019 7.071 -8.593 1.00 1.00 C ATOM 194 CE2 TYR A 11 1.962 6.248 -7.397 1.00 1.00 C ATOM 195 CZ TYR A 11 1.370 6.701 -8.582 1.00 1.00 C ATOM 196 OH TYR A 11 2.117 6.780 -9.739 1.00 1.00 O ATOM 0 H TYR A 11 0.365 4.370 -4.852 1.00 1.00 H new ATOM 0 HA TYR A 11 -2.284 5.040 -4.012 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -1.733 7.226 -4.965 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -0.332 6.628 -4.099 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -1.778 7.278 -7.428 1.00 1.00 H new ATOM 0 HD2 TYR A 11 1.659 5.819 -5.307 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -0.439 7.418 -9.508 1.00 1.00 H new ATOM 0 HE2 TYR A 11 3.003 5.960 -7.389 1.00 1.00 H new ATOM 0 HH TYR A 11 3.034 6.487 -9.557 1.00 1.00 H new ATOM 206 N ILE A 12 -2.033 3.775 -6.881 1.00 1.00 N ATOM 207 CA ILE A 12 -2.733 3.422 -8.111 1.00 1.00 C ATOM 208 C ILE A 12 -4.197 3.111 -7.820 1.00 1.00 C ATOM 209 O ILE A 12 -5.050 3.207 -8.703 1.00 1.00 O ATOM 210 CB ILE A 12 -2.067 2.205 -8.759 1.00 1.00 C ATOM 211 CG1 ILE A 12 -0.649 2.579 -9.203 1.00 1.00 C ATOM 212 CG2 ILE A 12 -2.879 1.758 -9.977 1.00 1.00 C ATOM 213 CD1 ILE A 12 0.117 1.311 -9.587 1.00 1.00 C ATOM 0 H ILE A 12 -1.236 3.178 -6.658 1.00 1.00 H new ATOM 0 HA ILE A 12 -2.682 4.269 -8.795 1.00 1.00 H new ATOM 0 HB ILE A 12 -2.023 1.390 -8.036 1.00 1.00 H new ATOM 0 HG12 ILE A 12 -0.690 3.262 -10.051 1.00 1.00 H new ATOM 0 HG13 ILE A 12 -0.130 3.100 -8.399 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -2.401 0.892 -10.435 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -3.889 1.492 -9.664 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -2.926 2.571 -10.701 1.00 1.00 H new ATOM 0 HD11 ILE A 12 1.126 1.577 -9.903 1.00 1.00 H new ATOM 0 HD12 ILE A 12 0.170 0.644 -8.727 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -0.399 0.808 -10.405 1.00 1.00 H new ATOM 225 N LEU A 13 -4.482 2.740 -6.576 1.00 1.00 N ATOM 226 CA LEU A 13 -5.848 2.420 -6.177 1.00 1.00 C ATOM 227 C LEU A 13 -6.657 3.694 -5.957 1.00 1.00 C ATOM 228 O LEU A 13 -6.046 4.729 -5.745 1.00 1.00 O ATOM 229 CB LEU A 13 -5.836 1.578 -4.891 1.00 1.00 C ATOM 230 CG LEU A 13 -5.061 2.312 -3.761 1.00 1.00 C ATOM 231 CD1 LEU A 13 -6.021 3.115 -2.867 1.00 1.00 C ATOM 232 CD2 LEU A 13 -4.325 1.288 -2.886 1.00 1.00 C ATOM 233 OXT LEU A 13 -7.872 3.616 -6.003 1.00 1.00 O ATOM 0 H LEU A 13 -3.791 2.654 -5.831 1.00 1.00 H new ATOM 0 HA LEU A 13 -6.316 1.847 -6.977 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -6.859 1.382 -4.569 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -5.373 0.611 -5.088 1.00 1.00 H new ATOM 0 HG LEU A 13 -4.351 2.993 -4.229 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -5.454 3.619 -2.084 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -6.545 3.856 -3.470 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -6.745 2.439 -2.412 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -3.783 1.807 -2.096 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -5.047 0.603 -2.442 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -3.621 0.725 -3.499 1.00 1.00 H new TER 245 LEU A 13