USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 114 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 10 SER OG : rot 22:sc= 0.19 USER MOD Single : A 11 GLN : amide:sc= -0.706 K(o=-0.71,f=-1.7) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HE2:sc= -3.48 K(o=-3.5,f=-5.1!) USER MOD Single : A 23 ASN : amide:sc= -0.13 X(o=-0.13,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 10 -5.994 6.982 -1.748 1.00 0.00 N ATOM 2 CA SER A 10 -4.920 6.550 -2.572 1.00 0.00 C ATOM 3 C SER A 10 -3.575 6.687 -1.859 1.00 0.00 C ATOM 4 O SER A 10 -2.597 6.107 -2.293 1.00 0.00 O ATOM 5 CB SER A 10 -4.956 7.319 -3.881 1.00 0.00 C ATOM 6 OG SER A 10 -6.249 7.197 -4.474 1.00 0.00 O ATOM 0 HA SER A 10 -5.038 5.489 -2.789 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.724 8.369 -3.704 1.00 0.00 H new ATOM 0 HB3 SER A 10 -4.196 6.935 -4.561 1.00 0.00 H new ATOM 0 HG SER A 10 -6.904 6.961 -3.784 1.00 0.00 H new ATOM 12 N GLN A 11 -3.539 7.411 -0.724 1.00 0.00 N ATOM 13 CA GLN A 11 -2.293 7.547 0.033 1.00 0.00 C ATOM 14 C GLN A 11 -1.906 6.198 0.630 1.00 0.00 C ATOM 15 O GLN A 11 -0.721 5.887 0.798 1.00 0.00 O ATOM 16 CB GLN A 11 -2.385 8.668 1.118 1.00 0.00 C ATOM 17 CG GLN A 11 -3.248 8.386 2.351 1.00 0.00 C ATOM 18 CD GLN A 11 -2.566 7.512 3.408 1.00 0.00 C ATOM 19 OE1 GLN A 11 -1.345 7.517 3.547 1.00 0.00 O ATOM 20 NE2 GLN A 11 -3.343 6.790 4.166 1.00 0.00 N ATOM 0 H GLN A 11 -4.341 7.898 -0.323 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.504 7.860 -0.651 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.374 8.891 1.458 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.766 9.570 0.639 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.531 9.335 2.807 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.169 7.899 2.032 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.353 6.808 4.025 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.941 6.207 4.900 1.00 0.00 H new ATOM 29 N ASP A 12 -2.922 5.387 0.898 1.00 0.00 N ATOM 30 CA ASP A 12 -2.731 4.063 1.471 1.00 0.00 C ATOM 31 C ASP A 12 -2.043 3.176 0.461 1.00 0.00 C ATOM 32 O ASP A 12 -1.095 2.461 0.779 1.00 0.00 O ATOM 33 CB ASP A 12 -4.079 3.454 1.880 1.00 0.00 C ATOM 34 CG ASP A 12 -3.942 2.039 2.389 1.00 0.00 C ATOM 35 OD1 ASP A 12 -4.114 1.099 1.608 1.00 0.00 O ATOM 36 OD2 ASP A 12 -3.669 1.852 3.588 1.00 0.00 O ATOM 0 H ASP A 12 -3.898 5.629 0.725 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.110 4.146 2.363 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -4.534 4.073 2.653 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.754 3.465 1.024 1.00 0.00 H new ATOM 41 N TYR A 13 -2.495 3.286 -0.765 1.00 0.00 N ATOM 42 CA TYR A 13 -1.941 2.555 -1.876 1.00 0.00 C ATOM 43 C TYR A 13 -0.568 3.039 -2.182 1.00 0.00 C ATOM 44 O TYR A 13 0.350 2.256 -2.389 1.00 0.00 O ATOM 45 CB TYR A 13 -2.800 2.777 -3.098 1.00 0.00 C ATOM 46 CG TYR A 13 -2.256 2.159 -4.358 1.00 0.00 C ATOM 47 CD1 TYR A 13 -1.503 2.896 -5.286 1.00 0.00 C ATOM 48 CD2 TYR A 13 -2.500 0.845 -4.621 1.00 0.00 C ATOM 49 CE1 TYR A 13 -1.030 2.307 -6.425 1.00 0.00 C ATOM 50 CE2 TYR A 13 -2.026 0.241 -5.759 1.00 0.00 C ATOM 51 CZ TYR A 13 -1.291 0.977 -6.664 1.00 0.00 C ATOM 52 OH TYR A 13 -0.817 0.377 -7.813 1.00 0.00 O ATOM 0 H TYR A 13 -3.271 3.896 -1.022 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.908 1.498 -1.613 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.794 2.371 -2.908 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.918 3.849 -3.255 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.295 3.939 -5.098 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.080 0.265 -3.918 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.454 2.883 -7.134 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.227 -0.804 -5.944 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.089 -0.564 -7.827 1.00 0.00 H new ATOM 62 N LEU A 14 -0.451 4.329 -2.220 1.00 0.00 N ATOM 63 CA LEU A 14 0.745 5.000 -2.596 1.00 0.00 C ATOM 64 C LEU A 14 1.865 4.631 -1.665 1.00 0.00 C ATOM 65 O LEU A 14 2.935 4.294 -2.093 1.00 0.00 O ATOM 66 CB LEU A 14 0.496 6.476 -2.565 1.00 0.00 C ATOM 67 CG LEU A 14 1.405 7.337 -3.416 1.00 0.00 C ATOM 68 CD1 LEU A 14 1.235 6.962 -4.880 1.00 0.00 C ATOM 69 CD2 LEU A 14 1.078 8.802 -3.206 1.00 0.00 C ATOM 0 H LEU A 14 -1.214 4.962 -1.981 1.00 0.00 H new ATOM 0 HA LEU A 14 1.037 4.701 -3.603 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.533 6.654 -2.878 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.577 6.813 -1.532 1.00 0.00 H new ATOM 0 HG LEU A 14 2.441 7.168 -3.123 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.889 7.582 -5.493 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.494 5.913 -5.019 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.199 7.122 -5.179 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.737 9.414 -3.822 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.042 8.988 -3.488 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.220 9.060 -2.156 1.00 0.00 H new ATOM 81 N SER A 15 1.594 4.641 -0.401 1.00 0.00 N ATOM 82 CA SER A 15 2.602 4.268 0.563 1.00 0.00 C ATOM 83 C SER A 15 2.838 2.736 0.549 1.00 0.00 C ATOM 84 O SER A 15 3.921 2.267 0.894 1.00 0.00 O ATOM 85 CB SER A 15 2.217 4.766 1.960 1.00 0.00 C ATOM 86 OG SER A 15 3.238 4.513 2.920 1.00 0.00 O ATOM 0 H SER A 15 0.691 4.900 -0.004 1.00 0.00 H new ATOM 0 HA SER A 15 3.542 4.745 0.286 1.00 0.00 H new ATOM 0 HB2 SER A 15 2.015 5.836 1.920 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.294 4.279 2.276 1.00 0.00 H new ATOM 0 HG SER A 15 2.953 4.847 3.796 1.00 0.00 H new ATOM 92 N ASP A 16 1.833 1.976 0.127 1.00 0.00 N ATOM 93 CA ASP A 16 1.919 0.496 0.076 1.00 0.00 C ATOM 94 C ASP A 16 2.848 0.093 -1.011 1.00 0.00 C ATOM 95 O ASP A 16 3.890 -0.529 -0.781 1.00 0.00 O ATOM 96 CB ASP A 16 0.557 -0.107 -0.301 1.00 0.00 C ATOM 97 CG ASP A 16 0.395 -1.618 -0.108 1.00 0.00 C ATOM 98 OD1 ASP A 16 1.367 -2.402 -0.253 1.00 0.00 O ATOM 99 OD2 ASP A 16 -0.753 -2.050 0.151 1.00 0.00 O ATOM 0 H ASP A 16 0.939 2.350 -0.189 1.00 0.00 H new ATOM 0 HA ASP A 16 2.250 0.149 1.055 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.212 0.395 0.287 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.360 0.125 -1.348 1.00 0.00 H new ATOM 104 N HIS A 17 2.487 0.481 -2.209 1.00 0.00 N ATOM 105 CA HIS A 17 3.175 -0.001 -3.334 1.00 0.00 C ATOM 106 C HIS A 17 4.578 0.562 -3.396 1.00 0.00 C ATOM 107 O HIS A 17 5.486 -0.123 -3.791 1.00 0.00 O ATOM 108 CB HIS A 17 2.405 0.192 -4.667 1.00 0.00 C ATOM 109 CG HIS A 17 2.396 1.582 -5.243 1.00 0.00 C ATOM 110 ND1 HIS A 17 2.396 1.837 -6.584 1.00 0.00 N ATOM 111 CD2 HIS A 17 2.355 2.787 -4.643 1.00 0.00 C ATOM 112 CE1 HIS A 17 2.346 3.147 -6.750 1.00 0.00 C ATOM 113 NE2 HIS A 17 2.319 3.775 -5.599 1.00 0.00 N ATOM 0 H HIS A 17 1.722 1.126 -2.408 1.00 0.00 H new ATOM 0 HA HIS A 17 3.251 -1.081 -3.207 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.834 -0.482 -5.409 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.372 -0.120 -4.512 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.429 1.139 -7.327 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.351 2.952 -3.576 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.329 3.638 -7.712 1.00 0.00 H new ATOM 121 N LEU A 18 4.736 1.799 -2.940 1.00 0.00 N ATOM 122 CA LEU A 18 6.004 2.484 -2.952 1.00 0.00 C ATOM 123 C LEU A 18 6.962 1.817 -2.006 1.00 0.00 C ATOM 124 O LEU A 18 8.123 1.567 -2.368 1.00 0.00 O ATOM 125 CB LEU A 18 5.775 3.972 -2.591 1.00 0.00 C ATOM 126 CG LEU A 18 6.975 4.939 -2.453 1.00 0.00 C ATOM 127 CD1 LEU A 18 7.692 4.724 -1.147 1.00 0.00 C ATOM 128 CD2 LEU A 18 7.938 4.802 -3.623 1.00 0.00 C ATOM 0 H LEU A 18 3.974 2.353 -2.549 1.00 0.00 H new ATOM 0 HA LEU A 18 6.449 2.436 -3.946 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.111 4.389 -3.349 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.233 3.994 -1.645 1.00 0.00 H new ATOM 0 HG LEU A 18 6.580 5.955 -2.464 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.531 5.416 -1.074 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.004 4.901 -0.321 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.061 3.700 -1.099 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.769 5.496 -3.494 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.320 3.782 -3.662 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.416 5.030 -4.552 1.00 0.00 H new ATOM 140 N TRP A 19 6.485 1.512 -0.792 1.00 0.00 N ATOM 141 CA TRP A 19 7.346 0.936 0.207 1.00 0.00 C ATOM 142 C TRP A 19 7.878 -0.382 -0.319 1.00 0.00 C ATOM 143 O TRP A 19 9.089 -0.652 -0.285 1.00 0.00 O ATOM 144 CB TRP A 19 6.624 0.789 1.614 1.00 0.00 C ATOM 145 CG TRP A 19 6.078 -0.579 1.977 1.00 0.00 C ATOM 146 CD1 TRP A 19 4.783 -0.926 2.046 1.00 0.00 C ATOM 147 CD2 TRP A 19 6.826 -1.759 2.308 1.00 0.00 C ATOM 148 NE1 TRP A 19 4.661 -2.245 2.407 1.00 0.00 N ATOM 149 CE2 TRP A 19 5.917 -2.774 2.559 1.00 0.00 C ATOM 150 CE3 TRP A 19 8.179 -2.041 2.399 1.00 0.00 C ATOM 151 CZ2 TRP A 19 6.326 -4.053 2.896 1.00 0.00 C ATOM 152 CZ3 TRP A 19 8.575 -3.305 2.727 1.00 0.00 C ATOM 153 CH2 TRP A 19 7.652 -4.294 2.970 1.00 0.00 C ATOM 0 H TRP A 19 5.520 1.658 -0.496 1.00 0.00 H new ATOM 0 HA TRP A 19 8.184 1.607 0.393 1.00 0.00 H new ATOM 0 HB2 TRP A 19 7.331 1.086 2.388 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.799 1.501 1.646 1.00 0.00 H new ATOM 0 HD1 TRP A 19 3.955 -0.262 1.846 1.00 0.00 H new ATOM 0 HE1 TRP A 19 3.783 -2.747 2.540 1.00 0.00 H new ATOM 0 HE3 TRP A 19 8.912 -1.270 2.213 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 5.606 -4.834 3.094 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 9.629 -3.531 2.797 1.00 0.00 H new ATOM 0 HH2 TRP A 19 7.995 -5.286 3.226 1.00 0.00 H new ATOM 164 N ARG A 20 6.982 -1.176 -0.861 1.00 0.00 N ATOM 165 CA ARG A 20 7.328 -2.470 -1.321 1.00 0.00 C ATOM 166 C ARG A 20 8.178 -2.385 -2.588 1.00 0.00 C ATOM 167 O ARG A 20 9.057 -3.198 -2.801 1.00 0.00 O ATOM 168 CB ARG A 20 6.091 -3.283 -1.569 1.00 0.00 C ATOM 169 CG ARG A 20 6.321 -4.767 -1.476 1.00 0.00 C ATOM 170 CD ARG A 20 5.717 -5.307 -0.211 1.00 0.00 C ATOM 171 NE ARG A 20 4.329 -4.865 -0.045 1.00 0.00 N ATOM 172 CZ ARG A 20 3.565 -5.128 1.005 1.00 0.00 C ATOM 173 NH1 ARG A 20 3.908 -6.075 1.879 1.00 0.00 N ATOM 174 NH2 ARG A 20 2.443 -4.463 1.174 1.00 0.00 N ATOM 0 H ARG A 20 6.000 -0.929 -0.988 1.00 0.00 H new ATOM 0 HA ARG A 20 7.919 -2.963 -0.549 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.326 -2.996 -0.848 1.00 0.00 H new ATOM 0 HB3 ARG A 20 5.701 -3.045 -2.559 1.00 0.00 H new ATOM 0 HG2 ARG A 20 5.881 -5.265 -2.340 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.390 -4.979 -1.497 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.753 -6.396 -0.226 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.309 -4.980 0.644 1.00 0.00 H new ATOM 0 HE ARG A 20 3.919 -4.311 -0.797 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.768 -6.607 1.743 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.311 -6.267 2.683 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.166 -3.750 0.499 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.850 -4.660 1.980 1.00 0.00 H new ATOM 188 N ALA A 21 7.912 -1.380 -3.413 1.00 0.00 N ATOM 189 CA ALA A 21 8.624 -1.173 -4.674 1.00 0.00 C ATOM 190 C ALA A 21 10.093 -0.881 -4.425 1.00 0.00 C ATOM 191 O ALA A 21 10.953 -1.281 -5.208 1.00 0.00 O ATOM 192 CB ALA A 21 7.981 -0.039 -5.500 1.00 0.00 C ATOM 0 H ALA A 21 7.193 -0.680 -3.228 1.00 0.00 H new ATOM 0 HA ALA A 21 8.549 -2.095 -5.250 1.00 0.00 H new ATOM 0 HB1 ALA A 21 8.533 0.091 -6.431 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.945 -0.294 -5.724 1.00 0.00 H new ATOM 0 HB3 ALA A 21 8.010 0.889 -4.929 1.00 0.00 H new ATOM 198 N LEU A 22 10.382 -0.205 -3.324 1.00 0.00 N ATOM 199 CA LEU A 22 11.756 0.125 -2.984 1.00 0.00 C ATOM 200 C LEU A 22 12.408 -1.046 -2.230 1.00 0.00 C ATOM 201 O LEU A 22 13.616 -1.278 -2.329 1.00 0.00 O ATOM 202 CB LEU A 22 11.796 1.429 -2.151 1.00 0.00 C ATOM 203 CG LEU A 22 11.526 1.323 -0.642 1.00 0.00 C ATOM 204 CD1 LEU A 22 12.833 1.234 0.135 1.00 0.00 C ATOM 205 CD2 LEU A 22 10.684 2.470 -0.139 1.00 0.00 C ATOM 0 H LEU A 22 9.687 0.124 -2.654 1.00 0.00 H new ATOM 0 HA LEU A 22 12.326 0.293 -3.898 1.00 0.00 H new ATOM 0 HB2 LEU A 22 12.778 1.882 -2.285 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.066 2.119 -2.574 1.00 0.00 H new ATOM 0 HG LEU A 22 10.960 0.406 -0.477 1.00 0.00 H new ATOM 0 HD11 LEU A 22 12.618 1.160 1.201 1.00 0.00 H new ATOM 0 HD12 LEU A 22 13.388 0.352 -0.186 1.00 0.00 H new ATOM 0 HD13 LEU A 22 13.430 2.126 -0.054 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.517 2.356 0.932 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.201 3.411 -0.328 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.725 2.472 -0.658 1.00 0.00 H new ATOM 217 N ASN A 23 11.604 -1.794 -1.494 1.00 0.00 N ATOM 218 CA ASN A 23 12.127 -2.906 -0.701 1.00 0.00 C ATOM 219 C ASN A 23 12.256 -4.187 -1.486 1.00 0.00 C ATOM 220 O ASN A 23 12.944 -5.116 -1.059 1.00 0.00 O ATOM 221 CB ASN A 23 11.358 -3.126 0.618 1.00 0.00 C ATOM 222 CG ASN A 23 11.721 -2.095 1.673 1.00 0.00 C ATOM 223 OD1 ASN A 23 12.646 -2.297 2.448 1.00 0.00 O ATOM 224 ND2 ASN A 23 11.035 -0.986 1.696 1.00 0.00 N ATOM 0 H ASN A 23 10.595 -1.658 -1.425 1.00 0.00 H new ATOM 0 HA ASN A 23 13.138 -2.602 -0.429 1.00 0.00 H new ATOM 0 HB2 ASN A 23 10.286 -3.082 0.423 1.00 0.00 H new ATOM 0 HB3 ASN A 23 11.572 -4.124 0.999 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.264 -0.258 2.373 1.00 0.00 H new ATOM 0 HD22 ASN A 23 10.269 -0.846 1.037 1.00 0.00 H new ATOM 231 N ALA A 24 11.629 -4.243 -2.622 1.00 0.00 N ATOM 232 CA ALA A 24 11.712 -5.405 -3.473 1.00 0.00 C ATOM 233 C ALA A 24 11.558 -4.976 -4.919 1.00 0.00 C ATOM 234 O ALA A 24 10.446 -5.065 -5.475 1.00 0.00 O ATOM 235 CB ALA A 24 10.661 -6.444 -3.074 1.00 0.00 C ATOM 236 OXT ALA A 24 12.551 -4.479 -5.490 1.00 0.00 O ATOM 0 H ALA A 24 11.046 -3.491 -2.990 1.00 0.00 H new ATOM 0 HA ALA A 24 12.687 -5.877 -3.354 1.00 0.00 H new ATOM 0 HB1 ALA A 24 10.741 -7.312 -3.728 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.827 -6.751 -2.041 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.666 -6.009 -3.168 1.00 0.00 H new TER 242 ALA A 24