USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 97 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 Set 1.1: A 16 TYR OH : rot 127:sc= 0.105 USER MOD Set 1.2: A 17 GLN : amide:sc= -0.271 K(o=-0.17,f=-2.4!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 18 GLN : amide:sc= -0.0999 K(o=-0.1,f=-1.8!) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 11 4.392 -8.936 6.972 1.00 0.00 N ATOM 2 CA LEU A 11 3.619 -7.838 6.420 1.00 0.00 C ATOM 3 C LEU A 11 2.989 -8.278 5.096 1.00 0.00 C ATOM 4 O LEU A 11 1.766 -8.328 4.973 1.00 0.00 O ATOM 5 CB LEU A 11 4.482 -6.580 6.302 1.00 0.00 C ATOM 6 CG LEU A 11 4.180 -5.463 7.303 1.00 0.00 C ATOM 7 CD1 LEU A 11 5.372 -5.224 8.233 1.00 0.00 C ATOM 8 CD2 LEU A 11 3.749 -4.184 6.585 1.00 0.00 C ATOM 0 HA LEU A 11 2.801 -7.574 7.091 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.527 -6.869 6.414 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.369 -6.179 5.295 1.00 0.00 H new ATOM 0 HG LEU A 11 3.343 -5.780 7.925 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.132 -4.425 8.935 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.592 -6.138 8.785 1.00 0.00 H new ATOM 0 HD13 LEU A 11 6.243 -4.938 7.643 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.541 -3.407 7.320 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.548 -3.852 5.922 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.851 -4.380 6.000 1.00 0.00 H new ATOM 20 N SER A 12 3.853 -8.585 4.140 1.00 0.00 N ATOM 21 CA SER A 12 3.397 -9.019 2.830 1.00 0.00 C ATOM 22 C SER A 12 2.612 -7.895 2.151 1.00 0.00 C ATOM 23 O SER A 12 1.382 -7.890 2.175 1.00 0.00 O ATOM 24 CB SER A 12 2.537 -10.279 2.936 1.00 0.00 C ATOM 25 OG SER A 12 3.162 -11.288 3.724 1.00 0.00 O ATOM 0 H SER A 12 4.867 -8.542 4.246 1.00 0.00 H new ATOM 0 HA SER A 12 4.271 -9.259 2.225 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.572 -10.023 3.374 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.341 -10.669 1.937 1.00 0.00 H new ATOM 0 HG SER A 12 2.580 -12.075 3.769 1.00 0.00 H new ATOM 31 N GLY A 13 3.354 -6.969 1.561 1.00 0.00 N ATOM 32 CA GLY A 13 2.743 -5.844 0.876 1.00 0.00 C ATOM 33 C GLY A 13 3.775 -5.086 0.038 1.00 0.00 C ATOM 34 O GLY A 13 4.253 -4.027 0.445 1.00 0.00 O ATOM 0 H GLY A 13 4.374 -6.976 1.544 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.937 -6.199 0.233 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.295 -5.169 1.605 1.00 0.00 H new ATOM 38 N ALA A 14 4.087 -5.657 -1.116 1.00 0.00 N ATOM 39 CA ALA A 14 5.053 -5.047 -2.014 1.00 0.00 C ATOM 40 C ALA A 14 4.347 -4.621 -3.303 1.00 0.00 C ATOM 41 O ALA A 14 4.788 -4.961 -4.398 1.00 0.00 O ATOM 42 CB ALA A 14 6.198 -6.029 -2.275 1.00 0.00 C ATOM 0 H ALA A 14 3.688 -6.535 -1.450 1.00 0.00 H new ATOM 0 HA ALA A 14 5.485 -4.153 -1.563 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.923 -5.572 -2.949 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.685 -6.278 -1.332 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.802 -6.937 -2.730 1.00 0.00 H new ATOM 48 N GLN A 15 3.261 -3.881 -3.127 1.00 0.00 N ATOM 49 CA GLN A 15 2.489 -3.404 -4.262 1.00 0.00 C ATOM 50 C GLN A 15 2.617 -1.885 -4.390 1.00 0.00 C ATOM 51 O GLN A 15 2.104 -1.292 -5.337 1.00 0.00 O ATOM 52 CB GLN A 15 1.023 -3.822 -4.142 1.00 0.00 C ATOM 53 CG GLN A 15 0.868 -5.333 -4.325 1.00 0.00 C ATOM 54 CD GLN A 15 -0.608 -5.725 -4.421 1.00 0.00 C ATOM 55 OE1 GLN A 15 -1.503 -4.951 -4.124 1.00 0.00 O ATOM 56 NE2 GLN A 15 -0.811 -6.967 -4.850 1.00 0.00 N ATOM 0 H GLN A 15 2.898 -3.601 -2.216 1.00 0.00 H new ATOM 0 HA GLN A 15 2.890 -3.860 -5.167 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.636 -3.528 -3.166 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.429 -3.298 -4.891 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.391 -5.649 -5.227 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.333 -5.854 -3.488 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.016 -7.563 -5.082 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.762 -7.324 -4.947 1.00 0.00 H new ATOM 65 N TYR A 16 3.305 -1.297 -3.421 1.00 0.00 N ATOM 66 CA TYR A 16 3.507 0.142 -3.413 1.00 0.00 C ATOM 67 C TYR A 16 4.709 0.532 -4.276 1.00 0.00 C ATOM 68 O TYR A 16 4.748 1.627 -4.834 1.00 0.00 O ATOM 69 CB TYR A 16 3.794 0.520 -1.959 1.00 0.00 C ATOM 70 CG TYR A 16 5.231 0.239 -1.515 1.00 0.00 C ATOM 71 CD1 TYR A 16 5.565 -0.994 -0.993 1.00 0.00 C ATOM 72 CD2 TYR A 16 6.195 1.220 -1.637 1.00 0.00 C ATOM 73 CE1 TYR A 16 6.917 -1.258 -0.577 1.00 0.00 C ATOM 74 CE2 TYR A 16 7.547 0.957 -1.219 1.00 0.00 C ATOM 75 CZ TYR A 16 7.842 -0.269 -0.710 1.00 0.00 C ATOM 76 OH TYR A 16 9.120 -0.518 -0.316 1.00 0.00 O ATOM 0 H TYR A 16 3.729 -1.791 -2.636 1.00 0.00 H new ATOM 0 HA TYR A 16 2.632 0.654 -3.813 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.583 1.581 -1.822 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.110 -0.028 -1.310 1.00 0.00 H new ATOM 0 HD1 TYR A 16 4.811 -1.761 -0.897 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.934 2.185 -2.046 1.00 0.00 H new ATOM 0 HE1 TYR A 16 7.191 -2.219 -0.168 1.00 0.00 H new ATOM 0 HE2 TYR A 16 8.310 1.716 -1.308 1.00 0.00 H new ATOM 0 HH TYR A 16 9.736 -0.301 -1.047 1.00 0.00 H new ATOM 86 N GLN A 17 5.660 -0.387 -4.358 1.00 0.00 N ATOM 87 CA GLN A 17 6.860 -0.153 -5.143 1.00 0.00 C ATOM 88 C GLN A 17 6.674 -0.678 -6.567 1.00 0.00 C ATOM 89 O GLN A 17 7.634 -1.102 -7.207 1.00 0.00 O ATOM 90 CB GLN A 17 8.083 -0.791 -4.479 1.00 0.00 C ATOM 91 CG GLN A 17 9.368 -0.415 -5.222 1.00 0.00 C ATOM 92 CD GLN A 17 10.315 0.373 -4.315 1.00 0.00 C ATOM 93 OE1 GLN A 17 10.161 0.421 -3.106 1.00 0.00 O ATOM 94 NE2 GLN A 17 11.299 0.986 -4.965 1.00 0.00 N ATOM 0 H GLN A 17 5.624 -1.295 -3.894 1.00 0.00 H new ATOM 0 HA GLN A 17 7.034 0.922 -5.193 1.00 0.00 H new ATOM 0 HB2 GLN A 17 8.150 -0.465 -3.441 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.970 -1.875 -4.466 1.00 0.00 H new ATOM 0 HG2 GLN A 17 9.865 -1.318 -5.576 1.00 0.00 H new ATOM 0 HG3 GLN A 17 9.123 0.180 -6.102 1.00 0.00 H new ATOM 0 HE21 GLN A 17 11.369 0.904 -5.979 1.00 0.00 H new ATOM 0 HE22 GLN A 17 11.984 1.539 -4.450 1.00 0.00 H new ATOM 103 N GLN A 18 5.430 -0.632 -7.022 1.00 0.00 N ATOM 104 CA GLN A 18 5.105 -1.098 -8.359 1.00 0.00 C ATOM 105 C GLN A 18 4.363 -0.008 -9.136 1.00 0.00 C ATOM 106 O GLN A 18 3.908 -0.238 -10.255 1.00 0.00 O ATOM 107 CB GLN A 18 4.283 -2.388 -8.307 1.00 0.00 C ATOM 108 CG GLN A 18 5.034 -3.544 -8.971 1.00 0.00 C ATOM 109 CD GLN A 18 5.893 -4.297 -7.953 1.00 0.00 C ATOM 110 OE1 GLN A 18 5.988 -3.934 -6.792 1.00 0.00 O ATOM 111 NE2 GLN A 18 6.512 -5.363 -8.452 1.00 0.00 N ATOM 0 H GLN A 18 4.636 -0.279 -6.488 1.00 0.00 H new ATOM 0 HA GLN A 18 6.036 -1.320 -8.880 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.062 -2.641 -7.270 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.327 -2.235 -8.808 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.321 -4.230 -9.429 1.00 0.00 H new ATOM 0 HG3 GLN A 18 5.666 -3.160 -9.772 1.00 0.00 H new ATOM 0 HE21 GLN A 18 6.389 -5.611 -9.434 1.00 0.00 H new ATOM 0 HE22 GLN A 18 7.110 -5.933 -7.853 1.00 0.00 H new ATOM 120 N HIS A 19 4.264 1.156 -8.510 1.00 0.00 N ATOM 121 CA HIS A 19 3.585 2.282 -9.128 1.00 0.00 C ATOM 122 C HIS A 19 4.596 3.392 -9.425 1.00 0.00 C ATOM 123 O HIS A 19 4.291 4.337 -10.150 1.00 0.00 O ATOM 124 CB HIS A 19 2.420 2.759 -8.258 1.00 0.00 C ATOM 125 CG HIS A 19 1.165 1.933 -8.406 1.00 0.00 C ATOM 126 ND1 HIS A 19 0.213 2.184 -9.379 1.00 0.00 N ATOM 127 CD2 HIS A 19 0.715 0.860 -7.695 1.00 0.00 C ATOM 128 CE1 HIS A 19 -0.761 1.296 -9.251 1.00 0.00 C ATOM 129 NE2 HIS A 19 -0.448 0.476 -8.206 1.00 0.00 N ATOM 0 H HIS A 19 4.643 1.343 -7.582 1.00 0.00 H new ATOM 0 HA HIS A 19 3.150 1.971 -10.078 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.731 2.745 -7.213 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.193 3.795 -8.509 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.220 0.401 -6.858 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.647 1.232 -9.865 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.015 -0.304 -7.873 1.00 0.00 H new ATOM 137 N GLY A 20 5.780 3.238 -8.850 1.00 0.00 N ATOM 138 CA GLY A 20 6.838 4.215 -9.043 1.00 0.00 C ATOM 139 C GLY A 20 6.322 5.636 -8.811 1.00 0.00 C ATOM 140 O GLY A 20 6.538 6.521 -9.636 1.00 0.00 O ATOM 0 H GLY A 20 6.030 2.451 -8.251 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.660 4.006 -8.358 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.236 4.130 -10.054 1.00 0.00 H new ATOM 144 N ARG A 21 5.651 5.809 -7.682 1.00 0.00 N ATOM 145 CA ARG A 21 5.101 7.108 -7.329 1.00 0.00 C ATOM 146 C ARG A 21 6.164 7.962 -6.635 1.00 0.00 C ATOM 147 O ARG A 21 5.858 9.028 -6.104 1.00 0.00 O ATOM 148 CB ARG A 21 3.891 6.962 -6.406 1.00 0.00 C ATOM 149 CG ARG A 21 2.639 7.568 -7.044 1.00 0.00 C ATOM 150 CD ARG A 21 1.704 6.475 -7.565 1.00 0.00 C ATOM 151 NE ARG A 21 1.620 6.543 -9.041 1.00 0.00 N ATOM 152 CZ ARG A 21 0.581 6.071 -9.762 1.00 0.00 C ATOM 153 NH1 ARG A 21 -0.472 5.490 -9.147 1.00 0.00 N ATOM 154 NH2 ARG A 21 0.609 6.184 -11.077 1.00 0.00 N ATOM 0 H ARG A 21 5.475 5.072 -6.999 1.00 0.00 H new ATOM 0 HA ARG A 21 4.782 7.595 -8.251 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.719 5.908 -6.190 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.093 7.454 -5.455 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.114 8.182 -6.312 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.927 8.226 -7.864 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.070 5.495 -7.258 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.712 6.596 -7.130 1.00 0.00 H new ATOM 0 HE ARG A 21 2.395 6.973 -9.545 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.486 5.405 -8.131 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.253 5.136 -9.699 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.408 6.623 -11.534 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.168 5.832 -11.636 1.00 0.00 H new ATOM 167 N ALA A 22 7.391 7.462 -6.661 1.00 0.00 N ATOM 168 CA ALA A 22 8.500 8.165 -6.040 1.00 0.00 C ATOM 169 C ALA A 22 9.744 7.274 -6.068 1.00 0.00 C ATOM 170 O ALA A 22 10.710 7.572 -6.767 1.00 0.00 O ATOM 171 CB ALA A 22 8.110 8.579 -4.619 1.00 0.00 C ATOM 0 H ALA A 22 7.641 6.577 -7.103 1.00 0.00 H new ATOM 0 HA ALA A 22 8.735 9.075 -6.592 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.942 9.107 -4.152 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.240 9.235 -4.657 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.870 7.691 -4.034 1.00 0.00 H new ATOM 177 N LEU A 23 9.678 6.198 -5.297 1.00 0.00 N ATOM 178 CA LEU A 23 10.787 5.261 -5.224 1.00 0.00 C ATOM 179 C LEU A 23 11.034 4.661 -6.610 1.00 0.00 C ATOM 180 O LEU A 23 12.073 4.905 -7.220 1.00 0.00 O ATOM 181 CB LEU A 23 10.534 4.215 -4.137 1.00 0.00 C ATOM 182 CG LEU A 23 10.190 4.759 -2.749 1.00 0.00 C ATOM 183 CD1 LEU A 23 8.791 4.314 -2.316 1.00 0.00 C ATOM 184 CD2 LEU A 23 11.258 4.367 -1.726 1.00 0.00 C ATOM 0 H LEU A 23 8.875 5.954 -4.718 1.00 0.00 H new ATOM 0 HA LEU A 23 11.702 5.776 -4.931 1.00 0.00 H new ATOM 0 HB2 LEU A 23 9.719 3.570 -4.465 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.422 3.588 -4.050 1.00 0.00 H new ATOM 0 HG LEU A 23 10.179 5.848 -2.802 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.572 4.714 -1.326 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.054 4.685 -3.029 1.00 0.00 H new ATOM 0 HD13 LEU A 23 8.749 3.225 -2.284 1.00 0.00 H new ATOM 0 HD21 LEU A 23 10.989 4.766 -0.748 1.00 0.00 H new ATOM 0 HD22 LEU A 23 11.325 3.281 -1.668 1.00 0.00 H new ATOM 0 HD23 LEU A 23 12.222 4.774 -2.032 1.00 0.00 H new HETATM 196 N NH2 A 224 10.059 3.887 -7.066 1.00 0.00 N TER 199 NH2 A 224