USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 60 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 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.4 K(o=-0.4,f=-2.2) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.296 X(o=-0.3,f=0.061) USER MOD ----------------------------------------------------------------- ATOM 48 N GLN A 15 2.748 -4.261 -3.771 1.00 0.00 N ATOM 49 CA GLN A 15 2.134 -3.598 -4.908 1.00 0.00 C ATOM 50 C GLN A 15 2.367 -2.088 -4.831 1.00 0.00 C ATOM 51 O GLN A 15 1.996 -1.351 -5.744 1.00 0.00 O ATOM 52 CB GLN A 15 0.639 -3.918 -4.988 1.00 0.00 C ATOM 53 CG GLN A 15 0.412 -5.380 -5.379 1.00 0.00 C ATOM 54 CD GLN A 15 -0.968 -5.570 -6.014 1.00 0.00 C ATOM 55 OE1 GLN A 15 -1.946 -5.873 -5.354 1.00 0.00 O ATOM 56 NE2 GLN A 15 -0.988 -5.373 -7.329 1.00 0.00 N ATOM 0 HA GLN A 15 2.602 -3.973 -5.818 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.168 -3.718 -4.025 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.162 -3.264 -5.718 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.185 -5.697 -6.079 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.501 -6.014 -4.497 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.130 -5.121 -7.820 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.861 -5.474 -7.847 1.00 0.00 H new ATOM 65 N TYR A 16 2.981 -1.671 -3.734 1.00 0.00 N ATOM 66 CA TYR A 16 3.269 -0.262 -3.526 1.00 0.00 C ATOM 67 C TYR A 16 4.587 0.133 -4.194 1.00 0.00 C ATOM 68 O TYR A 16 4.893 1.317 -4.322 1.00 0.00 O ATOM 69 CB TYR A 16 3.402 -0.078 -2.013 1.00 0.00 C ATOM 70 CG TYR A 16 3.399 1.385 -1.563 1.00 0.00 C ATOM 71 CD1 TYR A 16 4.552 2.138 -1.655 1.00 0.00 C ATOM 72 CD2 TYR A 16 2.243 1.950 -1.063 1.00 0.00 C ATOM 73 CE1 TYR A 16 4.549 3.513 -1.230 1.00 0.00 C ATOM 74 CE2 TYR A 16 2.241 3.326 -0.639 1.00 0.00 C ATOM 75 CZ TYR A 16 3.393 4.040 -0.743 1.00 0.00 C ATOM 76 OH TYR A 16 3.390 5.340 -0.342 1.00 0.00 O ATOM 0 H TYR A 16 3.287 -2.285 -2.979 1.00 0.00 H new ATOM 0 HA TYR A 16 2.482 0.358 -3.955 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.583 -0.601 -1.520 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.327 -0.548 -1.680 1.00 0.00 H new ATOM 0 HD1 TYR A 16 5.456 1.695 -2.046 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.341 1.361 -0.990 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.444 4.113 -1.296 1.00 0.00 H new ATOM 0 HE2 TYR A 16 1.344 3.781 -0.247 1.00 0.00 H new ATOM 0 HH TYR A 16 2.497 5.580 -0.018 1.00 0.00 H new ATOM 86 N GLN A 17 5.334 -0.882 -4.603 1.00 0.00 N ATOM 87 CA GLN A 17 6.612 -0.657 -5.256 1.00 0.00 C ATOM 88 C GLN A 17 6.532 -1.050 -6.732 1.00 0.00 C ATOM 89 O GLN A 17 7.524 -1.483 -7.317 1.00 0.00 O ATOM 90 CB GLN A 17 7.733 -1.419 -4.545 1.00 0.00 C ATOM 91 CG GLN A 17 8.003 -0.829 -3.159 1.00 0.00 C ATOM 92 CD GLN A 17 8.649 0.554 -3.268 1.00 0.00 C ATOM 93 OE1 GLN A 17 9.006 1.017 -4.338 1.00 0.00 O ATOM 94 NE2 GLN A 17 8.776 1.184 -2.104 1.00 0.00 N ATOM 0 H GLN A 17 5.078 -1.863 -4.495 1.00 0.00 H new ATOM 0 HA GLN A 17 6.845 0.406 -5.196 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.460 -2.470 -4.450 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.642 -1.379 -5.145 1.00 0.00 H new ATOM 0 HG2 GLN A 17 7.068 -0.755 -2.603 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.656 -1.496 -2.597 1.00 0.00 H new ATOM 0 HE21 GLN A 17 8.455 0.738 -1.245 1.00 0.00 H new ATOM 0 HE22 GLN A 17 9.194 2.114 -2.070 1.00 0.00 H new ATOM 103 N GLN A 18 5.342 -0.885 -7.292 1.00 0.00 N ATOM 104 CA GLN A 18 5.120 -1.218 -8.688 1.00 0.00 C ATOM 105 C GLN A 18 4.434 -0.056 -9.408 1.00 0.00 C ATOM 106 O GLN A 18 4.066 -0.174 -10.576 1.00 0.00 O ATOM 107 CB GLN A 18 4.304 -2.505 -8.822 1.00 0.00 C ATOM 108 CG GLN A 18 5.110 -3.594 -9.532 1.00 0.00 C ATOM 109 CD GLN A 18 4.248 -4.335 -10.557 1.00 0.00 C ATOM 110 OE1 GLN A 18 4.000 -3.865 -11.654 1.00 0.00 O ATOM 111 NE2 GLN A 18 3.807 -5.518 -10.137 1.00 0.00 N ATOM 0 H GLN A 18 4.522 -0.525 -6.804 1.00 0.00 H new ATOM 0 HA GLN A 18 6.088 -1.390 -9.158 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.005 -2.855 -7.834 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.389 -2.303 -9.379 1.00 0.00 H new ATOM 0 HG2 GLN A 18 5.971 -3.148 -10.030 1.00 0.00 H new ATOM 0 HG3 GLN A 18 5.497 -4.301 -8.799 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.052 -5.852 -9.205 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.224 -6.091 -10.747 1.00 0.00 H new ATOM 120 N HIS A 19 4.282 1.042 -8.681 1.00 0.00 N ATOM 121 CA HIS A 19 3.646 2.224 -9.236 1.00 0.00 C ATOM 122 C HIS A 19 4.671 3.356 -9.342 1.00 0.00 C ATOM 123 O HIS A 19 4.420 4.367 -9.998 1.00 0.00 O ATOM 124 CB HIS A 19 2.415 2.615 -8.415 1.00 0.00 C ATOM 125 CG HIS A 19 1.209 1.741 -8.664 1.00 0.00 C ATOM 126 ND1 HIS A 19 0.312 1.976 -9.691 1.00 0.00 N ATOM 127 CD2 HIS A 19 0.763 0.630 -8.010 1.00 0.00 C ATOM 128 CE1 HIS A 19 -0.628 1.044 -9.646 1.00 0.00 C ATOM 129 NE2 HIS A 19 -0.347 0.211 -8.603 1.00 0.00 N ATOM 0 H HIS A 19 4.588 1.137 -7.713 1.00 0.00 H new ATOM 0 HA HIS A 19 3.287 2.009 -10.242 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.669 2.573 -7.356 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.154 3.649 -8.640 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.234 0.169 -7.154 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.470 0.959 -10.317 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.899 -0.600 -8.325 1.00 0.00 H new ATOM 137 N GLY A 20 5.804 3.148 -8.688 1.00 0.00 N ATOM 138 CA GLY A 20 6.867 4.139 -8.700 1.00 0.00 C ATOM 139 C GLY A 20 6.319 5.536 -8.404 1.00 0.00 C ATOM 140 O GLY A 20 6.522 6.464 -9.184 1.00 0.00 O ATOM 0 H GLY A 20 6.009 2.308 -8.147 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.622 3.876 -7.959 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.360 4.137 -9.672 1.00 0.00 H new ATOM 144 N ARG A 21 5.636 5.641 -7.273 1.00 0.00 N ATOM 145 CA ARG A 21 5.058 6.909 -6.864 1.00 0.00 C ATOM 146 C ARG A 21 6.125 7.797 -6.221 1.00 0.00 C ATOM 147 O ARG A 21 5.845 8.932 -5.838 1.00 0.00 O ATOM 148 CB ARG A 21 3.914 6.698 -5.870 1.00 0.00 C ATOM 149 CG ARG A 21 2.556 6.882 -6.549 1.00 0.00 C ATOM 150 CD ARG A 21 1.856 8.146 -6.043 1.00 0.00 C ATOM 151 NE ARG A 21 0.828 8.579 -7.014 1.00 0.00 N ATOM 152 CZ ARG A 21 -0.345 7.940 -7.210 1.00 0.00 C ATOM 153 NH1 ARG A 21 -0.649 6.831 -6.502 1.00 0.00 N ATOM 154 NH2 ARG A 21 -1.191 8.415 -8.106 1.00 0.00 N ATOM 0 H ARG A 21 5.470 4.869 -6.628 1.00 0.00 H new ATOM 0 HA ARG A 21 4.664 7.396 -7.756 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.978 5.697 -5.443 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.010 7.403 -5.044 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.691 6.944 -7.629 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.928 6.012 -6.356 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.395 7.953 -5.075 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.586 8.942 -5.895 1.00 0.00 H new ATOM 0 HE ARG A 21 1.017 9.413 -7.570 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.010 6.470 -5.812 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.538 6.355 -6.657 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.954 9.253 -8.638 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.082 7.944 -8.266 1.00 0.00 H new ATOM 167 N ALA A 22 7.326 7.246 -6.123 1.00 0.00 N ATOM 168 CA ALA A 22 8.437 7.974 -5.532 1.00 0.00 C ATOM 169 C ALA A 22 9.718 7.150 -5.683 1.00 0.00 C ATOM 170 O ALA A 22 10.626 7.537 -6.417 1.00 0.00 O ATOM 171 CB ALA A 22 8.119 8.294 -4.070 1.00 0.00 C ATOM 0 H ALA A 22 7.554 6.305 -6.443 1.00 0.00 H new ATOM 0 HA ALA A 22 8.591 8.922 -6.047 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.952 8.840 -3.627 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.217 8.904 -4.019 1.00 0.00 H new ATOM 0 HB3 ALA A 22 7.960 7.366 -3.521 1.00 0.00 H new