USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 104 hydrogens (2 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 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= -0.0491 USER MOD Single : A 3 THR OG1 : rot 130:sc= 0 USER MOD Single : A 7 ASN : amide:sc= 1.13 K(o=1.1,f=-0.14) USER MOD Single : A 8 LYS NZ :NH3+ -174:sc= -0.0953 (180deg=-0.13) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -4.739 8.877 2.087 1.00 0.00 N ATOM 2 CA SER A 1 -3.270 9.017 2.138 1.00 0.00 C ATOM 3 C SER A 1 -2.604 7.728 1.677 1.00 0.00 C ATOM 4 O SER A 1 -1.909 7.724 0.668 1.00 0.00 O ATOM 5 CB SER A 1 -2.787 9.458 3.528 1.00 0.00 C ATOM 6 OG SER A 1 -2.960 8.442 4.500 1.00 0.00 O ATOM 0 H1 SER A 1 -5.183 9.762 2.404 1.00 0.00 H new ATOM 0 H2 SER A 1 -5.034 8.671 1.111 1.00 0.00 H new ATOM 0 H3 SER A 1 -5.035 8.099 2.710 1.00 0.00 H new ATOM 0 HA SER A 1 -2.976 9.810 1.450 1.00 0.00 H new ATOM 0 HB2 SER A 1 -1.733 9.732 3.475 1.00 0.00 H new ATOM 0 HB3 SER A 1 -3.334 10.350 3.835 1.00 0.00 H new ATOM 0 HG SER A 1 -2.639 8.762 5.369 1.00 0.00 H new ATOM 14 N TRP A 2 -2.874 6.618 2.364 1.00 0.00 N ATOM 15 CA TRP A 2 -2.484 5.266 1.999 1.00 0.00 C ATOM 16 C TRP A 2 -3.728 4.404 1.822 1.00 0.00 C ATOM 17 O TRP A 2 -4.733 4.600 2.506 1.00 0.00 O ATOM 18 CB TRP A 2 -1.641 4.660 3.122 1.00 0.00 C ATOM 19 CG TRP A 2 -0.222 5.117 3.240 1.00 0.00 C ATOM 20 CD1 TRP A 2 0.254 5.988 4.156 1.00 0.00 C ATOM 21 CD2 TRP A 2 0.940 4.628 2.506 1.00 0.00 C ATOM 22 NE1 TRP A 2 1.630 6.055 4.050 1.00 0.00 N ATOM 23 CE2 TRP A 2 2.110 5.186 3.093 1.00 0.00 C ATOM 24 CE3 TRP A 2 1.123 3.712 1.449 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.402 4.813 2.691 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.413 3.326 1.033 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.550 3.862 1.666 1.00 0.00 C ATOM 0 H TRP A 2 -3.400 6.645 3.238 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.914 5.300 1.070 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -2.141 4.867 4.068 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.637 3.578 2.994 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.346 6.544 4.860 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.218 6.671 4.611 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.259 3.299 0.950 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.270 5.250 3.162 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.529 2.617 0.227 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.537 3.543 1.364 1.00 0.00 H new ATOM 38 N THR A 3 -3.620 3.395 0.961 1.00 0.00 N ATOM 39 CA THR A 3 -4.622 2.341 0.811 1.00 0.00 C ATOM 40 C THR A 3 -3.922 0.997 0.622 1.00 0.00 C ATOM 41 O THR A 3 -2.766 0.939 0.196 1.00 0.00 O ATOM 42 CB THR A 3 -5.567 2.635 -0.362 1.00 0.00 C ATOM 43 OG1 THR A 3 -4.811 2.872 -1.528 1.00 0.00 O ATOM 44 CG2 THR A 3 -6.480 3.838 -0.099 1.00 0.00 C ATOM 0 H THR A 3 -2.821 3.284 0.337 1.00 0.00 H new ATOM 0 HA THR A 3 -5.230 2.304 1.715 1.00 0.00 H new ATOM 0 HB THR A 3 -6.206 1.761 -0.487 1.00 0.00 H new ATOM 0 HG1 THR A 3 -5.158 2.321 -2.260 1.00 0.00 H new ATOM 0 HG21 THR A 3 -7.126 4.000 -0.962 1.00 0.00 H new ATOM 0 HG22 THR A 3 -7.092 3.645 0.782 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.872 4.726 0.070 1.00 0.00 H new ATOM 52 N TRP A 4 -4.614 -0.076 1.000 1.00 0.00 N ATOM 53 CA TRP A 4 -4.114 -1.448 0.985 1.00 0.00 C ATOM 54 C TRP A 4 -4.534 -2.175 -0.295 1.00 0.00 C ATOM 55 O TRP A 4 -5.613 -1.934 -0.835 1.00 0.00 O ATOM 56 CB TRP A 4 -4.656 -2.148 2.236 1.00 0.00 C ATOM 57 CG TRP A 4 -4.399 -3.619 2.371 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.299 -4.593 2.107 1.00 0.00 C ATOM 59 CD2 TRP A 4 -3.210 -4.299 2.880 1.00 0.00 C ATOM 60 NE1 TRP A 4 -4.759 -5.821 2.436 1.00 0.00 N ATOM 61 CE2 TRP A 4 -3.493 -5.694 2.966 1.00 0.00 C ATOM 62 CE3 TRP A 4 -1.943 -3.871 3.331 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -2.582 -6.615 3.506 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -1.013 -4.785 3.862 1.00 0.00 C ATOM 65 CH2 TRP A 4 -1.328 -6.155 3.948 1.00 0.00 C ATOM 0 H TRP A 4 -5.574 -0.011 1.338 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.024 -1.457 0.996 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.234 -1.651 3.109 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -5.734 -1.990 2.270 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.287 -4.435 1.701 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.238 -6.712 2.303 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.682 -2.825 3.268 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.840 -7.661 3.581 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.052 -4.433 4.206 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.608 -6.851 4.353 1.00 0.00 H new ATOM 76 N GLU A 5 -3.667 -3.069 -0.776 1.00 0.00 N ATOM 77 CA GLU A 5 -3.837 -3.781 -2.037 1.00 0.00 C ATOM 78 C GLU A 5 -3.432 -5.260 -1.906 1.00 0.00 C ATOM 79 O GLU A 5 -2.334 -5.676 -2.286 1.00 0.00 O ATOM 80 CB GLU A 5 -3.080 -3.025 -3.145 1.00 0.00 C ATOM 81 CG GLU A 5 -3.508 -3.452 -4.560 1.00 0.00 C ATOM 82 CD GLU A 5 -4.974 -3.139 -4.888 1.00 0.00 C ATOM 83 OE1 GLU A 5 -5.472 -2.090 -4.422 1.00 0.00 O ATOM 84 OE2 GLU A 5 -5.576 -3.958 -5.616 1.00 0.00 O ATOM 0 H GLU A 5 -2.809 -3.321 -0.286 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.891 -3.803 -2.316 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.248 -1.954 -3.027 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.010 -3.195 -3.028 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.869 -2.953 -5.288 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.342 -4.524 -4.671 1.00 0.00 H new ATOM 91 N GLY A 6 -4.383 -6.082 -1.444 1.00 0.00 N ATOM 92 CA GLY A 6 -4.253 -7.530 -1.261 1.00 0.00 C ATOM 93 C GLY A 6 -3.264 -7.992 -0.182 1.00 0.00 C ATOM 94 O GLY A 6 -3.621 -8.812 0.658 1.00 0.00 O ATOM 0 H GLY A 6 -5.305 -5.738 -1.176 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -5.236 -7.934 -1.020 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.952 -7.970 -2.212 1.00 0.00 H new ATOM 98 N ASN A 7 -2.014 -7.517 -0.247 1.00 0.00 N ATOM 99 CA ASN A 7 -0.923 -7.839 0.684 1.00 0.00 C ATOM 100 C ASN A 7 0.106 -6.690 0.855 1.00 0.00 C ATOM 101 O ASN A 7 1.041 -6.839 1.641 1.00 0.00 O ATOM 102 CB ASN A 7 -0.281 -9.161 0.183 1.00 0.00 C ATOM 103 CG ASN A 7 0.461 -10.024 1.206 1.00 0.00 C ATOM 104 OD1 ASN A 7 0.393 -11.241 1.161 1.00 0.00 O ATOM 105 ND2 ASN A 7 1.215 -9.468 2.130 1.00 0.00 N ATOM 0 H ASN A 7 -1.722 -6.871 -0.980 1.00 0.00 H new ATOM 0 HA ASN A 7 -1.321 -7.968 1.691 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -1.069 -9.770 -0.260 1.00 0.00 H new ATOM 0 HB3 ASN A 7 0.418 -8.913 -0.616 1.00 0.00 H new ATOM 0 HD21 ASN A 7 1.728 -10.053 2.790 1.00 0.00 H new ATOM 0 HD22 ASN A 7 1.287 -8.452 2.186 1.00 0.00 H new ATOM 112 N LYS A 8 -0.050 -5.546 0.170 1.00 0.00 N ATOM 113 CA LYS A 8 0.910 -4.417 0.136 1.00 0.00 C ATOM 114 C LYS A 8 0.161 -3.079 0.319 1.00 0.00 C ATOM 115 O LYS A 8 -1.061 -3.052 0.183 1.00 0.00 O ATOM 116 CB LYS A 8 1.663 -4.528 -1.209 1.00 0.00 C ATOM 117 CG LYS A 8 3.045 -3.849 -1.272 1.00 0.00 C ATOM 118 CD LYS A 8 3.630 -3.882 -2.700 1.00 0.00 C ATOM 119 CE LYS A 8 3.361 -2.618 -3.537 1.00 0.00 C ATOM 120 NZ LYS A 8 1.945 -2.206 -3.522 1.00 0.00 N ATOM 0 H LYS A 8 -0.878 -5.369 -0.399 1.00 0.00 H new ATOM 0 HA LYS A 8 1.632 -4.454 0.952 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.789 -5.585 -1.445 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.035 -4.100 -1.990 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.959 -2.815 -0.937 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.729 -4.350 -0.587 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.707 -4.034 -2.633 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.219 -4.744 -3.226 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.975 -1.801 -3.158 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.670 -2.798 -4.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.807 -1.413 -4.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.348 -3.006 -3.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.680 -1.907 -2.562 1.00 0.00 H new ATOM 134 N TRP A 9 0.859 -1.969 0.609 1.00 0.00 N ATOM 135 CA TRP A 9 0.259 -0.616 0.672 1.00 0.00 C ATOM 136 C TRP A 9 0.615 0.213 -0.571 1.00 0.00 C ATOM 137 O TRP A 9 1.613 -0.029 -1.247 1.00 0.00 O ATOM 138 CB TRP A 9 0.653 0.171 1.946 1.00 0.00 C ATOM 139 CG TRP A 9 0.154 -0.272 3.294 1.00 0.00 C ATOM 140 CD1 TRP A 9 0.885 -0.976 4.186 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.086 0.090 3.998 1.00 0.00 C ATOM 142 NE1 TRP A 9 0.192 -1.088 5.373 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.034 -0.459 5.314 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.233 0.856 3.686 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -2.070 -0.287 6.248 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.262 1.066 4.623 1.00 0.00 C ATOM 147 CH2 TRP A 9 -3.193 0.481 5.897 1.00 0.00 C ATOM 0 H TRP A 9 1.859 -1.979 0.808 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.818 -0.779 0.707 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.742 0.185 1.993 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.327 1.201 1.803 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.865 -1.389 3.998 1.00 0.00 H new ATOM 0 HE1 TRP A 9 0.544 -1.577 6.196 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.322 1.292 2.702 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.004 -0.741 7.226 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.110 1.681 4.360 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -3.998 0.620 6.603 1.00 0.00 H new ATOM 158 N THR A 10 -0.221 1.210 -0.867 1.00 0.00 N ATOM 159 CA THR A 10 -0.191 2.064 -2.058 1.00 0.00 C ATOM 160 C THR A 10 -0.599 3.492 -1.665 1.00 0.00 C ATOM 161 O THR A 10 -1.698 3.707 -1.145 1.00 0.00 O ATOM 162 CB THR A 10 -1.136 1.449 -3.104 1.00 0.00 C ATOM 163 OG1 THR A 10 -0.599 0.210 -3.514 1.00 0.00 O ATOM 164 CG2 THR A 10 -1.301 2.279 -4.370 1.00 0.00 C ATOM 0 H THR A 10 -0.987 1.459 -0.241 1.00 0.00 H new ATOM 0 HA THR A 10 0.808 2.123 -2.489 1.00 0.00 H new ATOM 0 HB THR A 10 -2.109 1.375 -2.619 1.00 0.00 H new ATOM 0 HG1 THR A 10 -1.190 -0.198 -4.181 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.983 1.771 -5.052 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.706 3.258 -4.113 1.00 0.00 H new ATOM 0 HG23 THR A 10 -0.332 2.403 -4.853 1.00 0.00 H new ATOM 172 N TRP A 11 0.325 4.453 -1.823 1.00 0.00 N ATOM 173 CA TRP A 11 0.093 5.878 -1.542 1.00 0.00 C ATOM 174 C TRP A 11 -0.913 6.499 -2.529 1.00 0.00 C ATOM 175 O TRP A 11 -0.943 6.158 -3.712 1.00 0.00 O ATOM 176 CB TRP A 11 1.430 6.646 -1.554 1.00 0.00 C ATOM 177 CG TRP A 11 1.362 8.125 -1.275 1.00 0.00 C ATOM 178 CD1 TRP A 11 1.488 9.109 -2.194 1.00 0.00 C ATOM 179 CD2 TRP A 11 1.181 8.811 0.002 1.00 0.00 C ATOM 180 NE1 TRP A 11 1.410 10.345 -1.574 1.00 0.00 N ATOM 181 CE2 TRP A 11 1.224 10.219 -0.211 1.00 0.00 C ATOM 182 CE3 TRP A 11 0.985 8.375 1.324 1.00 0.00 C ATOM 183 CZ2 TRP A 11 1.080 11.143 0.841 1.00 0.00 C ATOM 184 CZ3 TRP A 11 0.844 9.279 2.391 1.00 0.00 C ATOM 185 CH2 TRP A 11 0.892 10.664 2.151 1.00 0.00 C ATOM 0 H TRP A 11 1.270 4.258 -2.155 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.347 5.958 -0.548 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.091 6.190 -0.817 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.895 6.505 -2.530 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.629 8.954 -3.254 1.00 0.00 H new ATOM 0 HE1 TRP A 11 1.481 11.237 -2.063 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.942 7.315 1.526 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 1.113 12.205 0.646 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.699 8.910 3.396 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.785 11.359 2.971 1.00 0.00 H new ATOM 196 N LYS A 12 -1.693 7.465 -2.029 1.00 0.00 N ATOM 197 CA LYS A 12 -2.763 8.214 -2.708 1.00 0.00 C ATOM 198 C LYS A 12 -2.729 9.722 -2.399 1.00 0.00 C ATOM 199 O LYS A 12 -3.558 10.476 -2.893 1.00 0.00 O ATOM 200 CB LYS A 12 -4.138 7.640 -2.295 1.00 0.00 C ATOM 201 CG LYS A 12 -4.373 6.152 -2.606 1.00 0.00 C ATOM 202 CD LYS A 12 -4.447 5.858 -4.110 1.00 0.00 C ATOM 203 CE LYS A 12 -4.541 4.349 -4.336 1.00 0.00 C ATOM 204 NZ LYS A 12 -4.650 4.018 -5.766 1.00 0.00 N ATOM 0 H LYS A 12 -1.585 7.769 -1.061 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.601 8.099 -3.780 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.264 7.790 -1.223 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.915 8.221 -2.792 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.569 5.563 -2.165 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.300 5.830 -2.132 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.314 6.355 -4.545 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.565 6.256 -4.612 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.660 3.863 -3.916 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.407 3.955 -3.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.712 2.986 -5.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.504 4.462 -6.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.812 4.372 -6.269 1.00 0.00 H new HETATM 218 N NH2 A 13 -1.797 10.197 -1.582 1.00 0.00 N TER 221 NH2 A 13