USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 78 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 1 PHE N :NH3+ 144:sc= 0.308 (180deg=0.058) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 GLN : amide:sc= -0.118 X(o=-0.12,f=0) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.013 1.650 1.183 1.00 0.00 N ATOM 2 CA PHE A 1 1.706 2.338 0.049 1.00 0.00 C ATOM 3 C PHE A 1 1.884 1.355 -1.146 1.00 0.00 C ATOM 4 O PHE A 1 1.349 1.588 -2.230 1.00 0.00 O ATOM 5 CB PHE A 1 3.056 2.997 0.489 1.00 0.00 C ATOM 6 CG PHE A 1 3.058 3.750 1.830 1.00 0.00 C ATOM 7 CD1 PHE A 1 2.390 4.969 1.966 1.00 0.00 C ATOM 8 CD2 PHE A 1 3.624 3.143 2.956 1.00 0.00 C ATOM 9 CE1 PHE A 1 2.286 5.572 3.216 1.00 0.00 C ATOM 10 CE2 PHE A 1 3.520 3.747 4.204 1.00 0.00 C ATOM 11 CZ PHE A 1 2.850 4.962 4.336 1.00 0.00 C ATOM 0 H1 PHE A 1 1.400 1.992 2.085 1.00 0.00 H new ATOM 0 H2 PHE A 1 -0.006 1.855 1.143 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.162 0.623 1.109 1.00 0.00 H new ATOM 0 HA PHE A 1 1.075 3.161 -0.285 1.00 0.00 H new ATOM 0 HB2 PHE A 1 3.815 2.216 0.537 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.364 3.693 -0.291 1.00 0.00 H new ATOM 0 HD1 PHE A 1 1.954 5.444 1.100 1.00 0.00 H new ATOM 0 HD2 PHE A 1 4.144 2.202 2.856 1.00 0.00 H new ATOM 0 HE1 PHE A 1 1.768 6.514 3.319 1.00 0.00 H new ATOM 0 HE2 PHE A 1 3.958 3.275 5.071 1.00 0.00 H new ATOM 0 HZ PHE A 1 2.768 5.431 5.305 1.00 0.00 H new ATOM 21 N GLN A 2 2.631 0.252 -0.935 1.00 0.00 N ATOM 22 CA GLN A 2 2.765 -0.850 -1.931 1.00 0.00 C ATOM 23 C GLN A 2 1.502 -1.767 -2.101 1.00 0.00 C ATOM 24 O GLN A 2 1.208 -2.167 -3.230 1.00 0.00 O ATOM 25 CB GLN A 2 4.064 -1.623 -1.569 1.00 0.00 C ATOM 26 CG GLN A 2 4.517 -2.668 -2.620 1.00 0.00 C ATOM 27 CD GLN A 2 5.873 -3.314 -2.325 1.00 0.00 C ATOM 28 OE1 GLN A 2 6.917 -2.879 -2.796 1.00 0.00 O ATOM 29 NE2 GLN A 2 5.913 -4.368 -1.545 1.00 0.00 N ATOM 0 H GLN A 2 3.159 0.093 -0.077 1.00 0.00 H new ATOM 0 HA GLN A 2 2.839 -0.419 -2.929 1.00 0.00 H new ATOM 0 HB2 GLN A 2 4.869 -0.903 -1.424 1.00 0.00 H new ATOM 0 HB3 GLN A 2 3.914 -2.130 -0.616 1.00 0.00 H new ATOM 0 HG2 GLN A 2 3.762 -3.451 -2.685 1.00 0.00 H new ATOM 0 HG3 GLN A 2 4.562 -2.187 -3.597 1.00 0.00 H new ATOM 0 HE21 GLN A 2 5.051 -4.740 -1.146 1.00 0.00 H new ATOM 0 HE22 GLN A 2 6.806 -4.815 -1.337 1.00 0.00 H new ATOM 38 N TRP A 3 0.771 -2.109 -1.020 1.00 0.00 N ATOM 39 CA TRP A 3 -0.543 -2.804 -1.128 1.00 0.00 C ATOM 40 C TRP A 3 -1.750 -1.821 -1.307 1.00 0.00 C ATOM 41 O TRP A 3 -1.680 -0.630 -0.990 1.00 0.00 O ATOM 42 CB TRP A 3 -0.713 -3.795 0.062 1.00 0.00 C ATOM 43 CG TRP A 3 -1.183 -3.230 1.417 1.00 0.00 C ATOM 44 CD1 TRP A 3 -2.525 -3.235 1.845 1.00 0.00 C ATOM 45 CD2 TRP A 3 -0.475 -2.632 2.445 1.00 0.00 C ATOM 46 NE1 TRP A 3 -2.688 -2.614 3.092 1.00 0.00 N ATOM 47 CE2 TRP A 3 -1.398 -2.290 3.466 1.00 0.00 C ATOM 48 CE3 TRP A 3 0.905 -2.360 2.610 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -0.945 -1.716 4.673 1.00 0.00 C ATOM 50 CZ3 TRP A 3 1.330 -1.780 3.808 1.00 0.00 C ATOM 51 CH2 TRP A 3 0.420 -1.467 4.826 1.00 0.00 C ATOM 0 H TRP A 3 1.062 -1.919 -0.061 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.546 -3.387 -2.049 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.423 -4.563 -0.243 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.244 -4.291 0.222 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -3.336 -3.668 1.278 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.554 -2.442 3.602 1.00 0.00 H new ATOM 0 HE3 TRP A 3 1.612 -2.595 1.828 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.641 -1.474 5.463 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 2.379 -1.569 3.952 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.780 -1.026 5.744 1.00 0.00 H new ATOM 62 N GLN A 4 -2.883 -2.374 -1.764 1.00 0.00 N ATOM 63 CA GLN A 4 -4.164 -1.614 -1.893 1.00 0.00 C ATOM 64 C GLN A 4 -5.384 -2.281 -1.177 1.00 0.00 C ATOM 65 O GLN A 4 -5.990 -1.652 -0.307 1.00 0.00 O ATOM 66 CB GLN A 4 -4.358 -1.141 -3.358 1.00 0.00 C ATOM 67 CG GLN A 4 -4.643 -2.218 -4.444 1.00 0.00 C ATOM 68 CD GLN A 4 -6.016 -2.118 -5.115 1.00 0.00 C ATOM 69 OE1 GLN A 4 -6.154 -1.828 -6.296 1.00 0.00 O ATOM 70 NE2 GLN A 4 -7.074 -2.331 -4.373 1.00 0.00 N ATOM 0 H GLN A 4 -2.952 -3.349 -2.055 1.00 0.00 H new ATOM 0 HA GLN A 4 -4.094 -0.696 -1.310 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.182 -0.427 -3.372 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -3.461 -0.598 -3.655 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -3.874 -2.148 -5.213 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -4.549 -3.204 -3.989 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -6.966 -2.573 -3.388 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -8.006 -2.255 -4.780 1.00 0.00 H new ATOM 79 N ARG A 5 -5.757 -3.533 -1.511 1.00 0.00 N ATOM 80 CA ARG A 5 -6.797 -4.302 -0.752 1.00 0.00 C ATOM 81 C ARG A 5 -6.356 -5.768 -0.395 1.00 0.00 C ATOM 82 O ARG A 5 -7.080 -6.743 -0.609 1.00 0.00 O ATOM 83 CB ARG A 5 -8.137 -4.172 -1.526 1.00 0.00 C ATOM 84 CG ARG A 5 -9.371 -4.707 -0.754 1.00 0.00 C ATOM 85 CD ARG A 5 -10.726 -4.221 -1.299 1.00 0.00 C ATOM 86 NE ARG A 5 -10.938 -2.798 -0.910 1.00 0.00 N ATOM 87 CZ ARG A 5 -11.974 -2.043 -1.272 1.00 0.00 C ATOM 88 NH1 ARG A 5 -12.944 -2.465 -2.046 1.00 0.00 N ATOM 89 NH2 ARG A 5 -12.027 -0.819 -0.833 1.00 0.00 N ATOM 0 H ARG A 5 -5.361 -4.044 -2.300 1.00 0.00 H new ATOM 0 HA ARG A 5 -6.939 -3.873 0.240 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -8.302 -3.123 -1.770 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -8.052 -4.710 -2.470 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -9.354 -5.797 -0.778 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -9.287 -4.410 0.291 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -10.750 -4.320 -2.384 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -11.532 -4.841 -0.905 1.00 0.00 H new ATOM 0 HE ARG A 5 -10.230 -2.366 -0.316 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -12.931 -3.419 -2.406 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -13.712 -1.839 -2.289 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -11.287 -0.462 -0.229 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -12.808 -0.217 -1.093 1.00 0.00 H new ATOM 103 N ASN A 6 -5.172 -5.899 0.220 1.00 0.00 N ATOM 104 CA ASN A 6 -4.667 -7.163 0.824 1.00 0.00 C ATOM 105 C ASN A 6 -3.424 -6.804 1.699 1.00 0.00 C ATOM 106 O ASN A 6 -2.311 -6.675 1.179 1.00 0.00 O ATOM 107 CB ASN A 6 -4.338 -8.241 -0.253 1.00 0.00 C ATOM 108 CG ASN A 6 -4.092 -9.646 0.309 1.00 0.00 C ATOM 109 OD1 ASN A 6 -5.010 -10.421 0.552 1.00 0.00 O ATOM 110 ND2 ASN A 6 -2.857 -10.017 0.549 1.00 0.00 N ATOM 0 H ASN A 6 -4.519 -5.122 0.319 1.00 0.00 H new ATOM 0 HA ASN A 6 -5.441 -7.612 1.446 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -5.161 -8.287 -0.966 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -3.454 -7.925 -0.807 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -2.668 -10.942 0.934 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -2.085 -9.380 0.351 1.00 0.00 H new ATOM 117 N ILE A 7 -3.598 -6.659 3.024 1.00 0.00 N ATOM 118 CA ILE A 7 -2.493 -6.554 4.000 1.00 0.00 C ATOM 119 C ILE A 7 -2.183 -8.032 4.462 1.00 0.00 C ATOM 120 O ILE A 7 -1.139 -8.597 4.131 1.00 0.00 O ATOM 121 CB ILE A 7 -2.829 -5.447 5.096 1.00 0.00 C ATOM 122 CG1 ILE A 7 -2.318 -5.780 6.513 1.00 0.00 C ATOM 123 CG2 ILE A 7 -4.292 -4.919 5.238 1.00 0.00 C ATOM 124 CD1 ILE A 7 -1.827 -4.583 7.351 1.00 0.00 C ATOM 0 H ILE A 7 -4.521 -6.611 3.455 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.553 -6.169 3.605 1.00 0.00 H new ATOM 0 HB ILE A 7 -2.268 -4.633 4.638 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.120 -6.277 7.060 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.501 -6.496 6.425 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -4.334 -4.172 6.031 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -4.609 -4.468 4.298 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.956 -5.748 5.484 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -1.492 -4.935 8.327 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -0.999 -4.094 6.837 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -2.643 -3.872 7.482 1.00 0.00 H new ATOM 136 N ARG A 8 -3.116 -8.634 5.219 1.00 0.00 N ATOM 137 CA ARG A 8 -3.065 -10.045 5.678 1.00 0.00 C ATOM 138 C ARG A 8 -4.046 -10.976 4.889 1.00 0.00 C ATOM 139 O ARG A 8 -5.011 -10.513 4.271 1.00 0.00 O ATOM 140 CB ARG A 8 -3.286 -10.010 7.214 1.00 0.00 C ATOM 141 CG ARG A 8 -4.668 -9.492 7.719 1.00 0.00 C ATOM 142 CD ARG A 8 -5.208 -10.246 8.946 1.00 0.00 C ATOM 143 NE ARG A 8 -5.552 -11.624 8.508 1.00 0.00 N ATOM 144 CZ ARG A 8 -5.990 -12.604 9.297 1.00 0.00 C ATOM 145 NH1 ARG A 8 -6.080 -12.504 10.600 1.00 0.00 N ATOM 146 NH2 ARG A 8 -6.344 -13.720 8.738 1.00 0.00 N ATOM 0 H ARG A 8 -3.951 -8.145 5.541 1.00 0.00 H new ATOM 0 HA ARG A 8 -2.098 -10.501 5.465 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.141 -11.019 7.600 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.509 -9.385 7.654 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.580 -8.434 7.965 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.393 -9.571 6.909 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.461 -10.271 9.740 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.086 -9.742 9.350 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.443 -11.838 7.517 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.806 -11.638 11.065 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.424 -13.292 11.149 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.282 -13.825 7.725 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.684 -14.492 9.311 1.00 0.00 H new