USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 73 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 3 HIS : no HD1:sc= 0 X(o=0,f=-0.061) USER MOD Single : A 7 ASN : amide:sc= -0.0629 X(o=-0.063,f=-0.17) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N CYS A 2 8.916 2.132 -10.073 1.00 0.00 N ATOM 8 CA CYS A 2 7.576 1.917 -9.530 1.00 0.00 C ATOM 9 C CYS A 2 6.494 2.306 -10.539 1.00 0.00 C ATOM 10 O CYS A 2 6.631 3.285 -11.270 1.00 0.00 O ATOM 11 CB CYS A 2 7.377 2.662 -8.201 1.00 0.00 C ATOM 12 SG CYS A 2 8.734 2.605 -7.002 1.00 0.00 S ATOM 0 HA CYS A 2 7.480 0.850 -9.330 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.172 3.708 -8.429 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.485 2.260 -7.720 1.00 0.00 H new ATOM 17 N HIS A 3 5.430 1.504 -10.573 1.00 0.00 N ATOM 18 CA HIS A 3 4.248 1.645 -11.420 1.00 0.00 C ATOM 19 C HIS A 3 2.967 1.478 -10.581 1.00 0.00 C ATOM 20 O HIS A 3 3.038 1.379 -9.357 1.00 0.00 O ATOM 21 CB HIS A 3 4.334 0.634 -12.578 1.00 0.00 C ATOM 22 CG HIS A 3 4.335 -0.809 -12.132 1.00 0.00 C ATOM 23 ND1 HIS A 3 5.406 -1.499 -11.605 1.00 0.00 N ATOM 24 CD2 HIS A 3 3.265 -1.662 -12.153 1.00 0.00 C ATOM 25 CE1 HIS A 3 4.987 -2.742 -11.319 1.00 0.00 C ATOM 26 NE2 HIS A 3 3.691 -2.886 -11.632 1.00 0.00 N ATOM 0 H HIS A 3 5.368 0.684 -9.969 1.00 0.00 H new ATOM 0 HA HIS A 3 4.209 2.645 -11.852 1.00 0.00 H new ATOM 0 HB2 HIS A 3 3.492 0.795 -13.251 1.00 0.00 H new ATOM 0 HB3 HIS A 3 5.241 0.828 -13.150 1.00 0.00 H new ATOM 0 HD2 HIS A 3 2.272 -1.431 -12.508 1.00 0.00 H new ATOM 0 HE1 HIS A 3 5.607 -3.518 -10.896 1.00 0.00 H new ATOM 0 HE2 HIS A 3 3.126 -3.727 -11.513 1.00 0.00 H new ATOM 34 N TRP A 4 1.804 1.434 -11.245 1.00 0.00 N ATOM 35 CA TRP A 4 0.462 1.351 -10.641 1.00 0.00 C ATOM 36 C TRP A 4 -0.293 0.101 -11.109 1.00 0.00 C ATOM 37 O TRP A 4 -0.141 -0.353 -12.241 1.00 0.00 O ATOM 38 CB TRP A 4 -0.343 2.610 -10.979 1.00 0.00 C ATOM 39 CG TRP A 4 0.112 3.850 -10.280 1.00 0.00 C ATOM 40 CD1 TRP A 4 1.063 4.703 -10.718 1.00 0.00 C ATOM 41 CD2 TRP A 4 -0.347 4.379 -9.002 1.00 0.00 C ATOM 42 NE1 TRP A 4 1.238 5.709 -9.788 1.00 0.00 N ATOM 43 CE2 TRP A 4 0.404 5.548 -8.700 1.00 0.00 C ATOM 44 CE3 TRP A 4 -1.337 3.988 -8.076 1.00 0.00 C ATOM 45 CZ2 TRP A 4 0.205 6.281 -7.519 1.00 0.00 C ATOM 46 CZ3 TRP A 4 -1.555 4.719 -6.893 1.00 0.00 C ATOM 47 CH2 TRP A 4 -0.780 5.857 -6.609 1.00 0.00 C ATOM 0 H TRP A 4 1.769 1.456 -12.264 1.00 0.00 H new ATOM 0 HA TRP A 4 0.586 1.278 -9.561 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -0.294 2.778 -12.055 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -1.389 2.433 -10.731 1.00 0.00 H new ATOM 0 HD1 TRP A 4 1.602 4.613 -11.649 1.00 0.00 H new ATOM 0 HE1 TRP A 4 1.902 6.476 -9.892 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.937 3.113 -8.278 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.800 7.158 -7.312 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -2.321 4.404 -6.200 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.941 6.405 -5.693 1.00 0.00 H new ATOM 58 N GLU A 5 -1.119 -0.442 -10.214 1.00 0.00 N ATOM 59 CA GLU A 5 -1.943 -1.632 -10.408 1.00 0.00 C ATOM 60 C GLU A 5 -3.369 -1.343 -9.932 1.00 0.00 C ATOM 61 O GLU A 5 -3.642 -1.356 -8.731 1.00 0.00 O ATOM 62 CB GLU A 5 -1.340 -2.830 -9.656 1.00 0.00 C ATOM 63 CG GLU A 5 -0.025 -3.328 -10.274 1.00 0.00 C ATOM 64 CD GLU A 5 -0.208 -3.831 -11.710 1.00 0.00 C ATOM 65 OE1 GLU A 5 -1.116 -4.666 -11.914 1.00 0.00 O ATOM 66 OE2 GLU A 5 0.559 -3.375 -12.584 1.00 0.00 O ATOM 0 H GLU A 5 -1.236 -0.040 -9.284 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.971 -1.887 -11.467 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.163 -2.548 -8.618 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.062 -3.646 -9.646 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.706 -2.520 -10.265 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.381 -4.132 -9.659 1.00 0.00 H new ATOM 73 N GLY A 6 -4.269 -1.024 -10.871 1.00 0.00 N ATOM 74 CA GLY A 6 -5.672 -0.684 -10.613 1.00 0.00 C ATOM 75 C GLY A 6 -5.834 0.621 -9.831 1.00 0.00 C ATOM 76 O GLY A 6 -6.202 1.648 -10.393 1.00 0.00 O ATOM 0 H GLY A 6 -4.032 -0.995 -11.863 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -6.201 -0.601 -11.562 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.141 -1.496 -10.057 1.00 0.00 H new ATOM 80 N ASN A 7 -5.541 0.561 -8.530 1.00 0.00 N ATOM 81 CA ASN A 7 -5.644 1.659 -7.573 1.00 0.00 C ATOM 82 C ASN A 7 -4.565 1.618 -6.460 1.00 0.00 C ATOM 83 O ASN A 7 -4.756 2.245 -5.416 1.00 0.00 O ATOM 84 CB ASN A 7 -7.092 1.703 -7.039 1.00 0.00 C ATOM 85 CG ASN A 7 -7.469 0.559 -6.103 1.00 0.00 C ATOM 86 OD1 ASN A 7 -8.332 -0.252 -6.394 1.00 0.00 O ATOM 87 ND2 ASN A 7 -6.844 0.470 -4.946 1.00 0.00 N ATOM 0 H ASN A 7 -5.209 -0.300 -8.096 1.00 0.00 H new ATOM 0 HA ASN A 7 -5.429 2.598 -8.084 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.241 2.646 -6.514 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -7.776 1.699 -7.887 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -7.082 -0.277 -4.294 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -6.122 1.148 -4.703 1.00 0.00 H new ATOM 94 N LYS A 8 -3.467 0.862 -6.635 1.00 0.00 N ATOM 95 CA LYS A 8 -2.304 0.844 -5.724 1.00 0.00 C ATOM 96 C LYS A 8 -0.976 0.942 -6.489 1.00 0.00 C ATOM 97 O LYS A 8 -0.960 0.737 -7.700 1.00 0.00 O ATOM 98 CB LYS A 8 -2.341 -0.386 -4.790 1.00 0.00 C ATOM 99 CG LYS A 8 -2.390 -1.753 -5.500 1.00 0.00 C ATOM 100 CD LYS A 8 -3.813 -2.328 -5.560 1.00 0.00 C ATOM 101 CE LYS A 8 -3.853 -3.557 -6.473 1.00 0.00 C ATOM 102 NZ LYS A 8 -4.826 -4.557 -6.004 1.00 0.00 N ATOM 0 H LYS A 8 -3.359 0.232 -7.430 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.370 1.732 -5.095 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.460 -0.360 -4.148 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.212 -0.302 -4.140 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.000 -1.648 -6.512 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.739 -2.454 -4.978 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.145 -2.600 -4.558 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.503 -1.570 -5.929 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.109 -3.248 -7.486 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.862 -4.008 -6.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.823 -5.373 -6.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.567 -4.871 -5.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.776 -4.135 -5.985 1.00 0.00 H new ATOM 116 N LEU A 9 0.115 1.219 -5.765 1.00 0.00 N ATOM 117 CA LEU A 9 1.481 1.453 -6.256 1.00 0.00 C ATOM 118 C LEU A 9 2.339 0.193 -6.022 1.00 0.00 C ATOM 119 O LEU A 9 2.203 -0.454 -4.982 1.00 0.00 O ATOM 120 CB LEU A 9 1.987 2.706 -5.502 1.00 0.00 C ATOM 121 CG LEU A 9 3.264 3.414 -6.008 1.00 0.00 C ATOM 122 CD1 LEU A 9 3.219 4.887 -5.567 1.00 0.00 C ATOM 123 CD2 LEU A 9 4.567 2.825 -5.464 1.00 0.00 C ATOM 0 H LEU A 9 0.064 1.291 -4.749 1.00 0.00 H new ATOM 0 HA LEU A 9 1.531 1.637 -7.329 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.181 3.440 -5.503 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.157 2.420 -4.464 1.00 0.00 H new ATOM 0 HG LEU A 9 3.268 3.286 -7.090 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.115 5.399 -5.918 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.337 5.367 -5.991 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.173 4.940 -4.479 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.414 3.380 -5.868 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.572 2.897 -4.376 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.644 1.779 -5.759 1.00 0.00 H new ATOM 135 N VAL A 10 3.171 -0.187 -7.001 1.00 0.00 N ATOM 136 CA VAL A 10 4.083 -1.346 -6.948 1.00 0.00 C ATOM 137 C VAL A 10 5.474 -0.937 -7.450 1.00 0.00 C ATOM 138 O VAL A 10 5.602 -0.446 -8.571 1.00 0.00 O ATOM 139 CB VAL A 10 3.562 -2.527 -7.807 1.00 0.00 C ATOM 140 CG1 VAL A 10 4.488 -3.751 -7.712 1.00 0.00 C ATOM 141 CG2 VAL A 10 2.158 -3.014 -7.415 1.00 0.00 C ATOM 0 H VAL A 10 3.232 0.320 -7.884 1.00 0.00 H new ATOM 0 HA VAL A 10 4.137 -1.674 -5.910 1.00 0.00 H new ATOM 0 HB VAL A 10 3.533 -2.120 -8.818 1.00 0.00 H new ATOM 0 HG11 VAL A 10 4.089 -4.557 -8.327 1.00 0.00 H new ATOM 0 HG12 VAL A 10 5.483 -3.483 -8.066 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.549 -4.082 -6.675 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.866 -3.841 -8.062 1.00 0.00 H new ATOM 0 HG22 VAL A 10 2.166 -3.350 -6.378 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.445 -2.197 -7.526 1.00 0.00 H new ATOM 151 N CYS A 11 6.528 -1.201 -6.664 1.00 0.00 N ATOM 152 CA CYS A 11 7.920 -1.065 -7.109 1.00 0.00 C ATOM 153 C CYS A 11 8.555 -2.435 -7.385 1.00 0.00 C ATOM 154 O CYS A 11 8.277 -3.413 -6.698 1.00 0.00 O ATOM 155 CB CYS A 11 8.752 -0.288 -6.084 1.00 0.00 C ATOM 156 SG CYS A 11 8.102 1.318 -5.558 1.00 0.00 S ATOM 0 H CYS A 11 6.437 -1.516 -5.698 1.00 0.00 H new ATOM 0 HA CYS A 11 7.910 -0.502 -8.042 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.872 -0.913 -5.199 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.747 -0.132 -6.501 1.00 0.00 H new