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+ 156:sc= 0.283 (180deg=0.0572) USER MOD Single : A 2 GLN : amide:sc= -0.0157 K(o=-0.016,f=-2) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 2.527 -1.892 1.091 1.00 0.00 N ATOM 2 CA PHE A 1 3.541 -1.997 -0.011 1.00 0.00 C ATOM 3 C PHE A 1 3.159 -3.174 -0.957 1.00 0.00 C ATOM 4 O PHE A 1 2.885 -2.966 -2.140 1.00 0.00 O ATOM 5 CB PHE A 1 5.004 -2.091 0.534 1.00 0.00 C ATOM 6 CG PHE A 1 5.377 -1.211 1.744 1.00 0.00 C ATOM 7 CD1 PHE A 1 5.264 0.182 1.686 1.00 0.00 C ATOM 8 CD2 PHE A 1 5.716 -1.822 2.957 1.00 0.00 C ATOM 9 CE1 PHE A 1 5.476 0.951 2.827 1.00 0.00 C ATOM 10 CE2 PHE A 1 5.936 -1.052 4.094 1.00 0.00 C ATOM 11 CZ PHE A 1 5.815 0.334 4.030 1.00 0.00 C ATOM 0 H1 PHE A 1 2.956 -1.422 1.914 1.00 0.00 H new ATOM 0 H2 PHE A 1 1.712 -1.337 0.761 1.00 0.00 H new ATOM 0 H3 PHE A 1 2.210 -2.844 1.363 1.00 0.00 H new ATOM 0 HA PHE A 1 3.523 -1.078 -0.597 1.00 0.00 H new ATOM 0 HB2 PHE A 1 5.195 -3.130 0.803 1.00 0.00 H new ATOM 0 HB3 PHE A 1 5.682 -1.843 -0.282 1.00 0.00 H new ATOM 0 HD1 PHE A 1 5.011 0.663 0.753 1.00 0.00 H new ATOM 0 HD2 PHE A 1 5.807 -2.897 3.010 1.00 0.00 H new ATOM 0 HE1 PHE A 1 5.378 2.026 2.780 1.00 0.00 H new ATOM 0 HE2 PHE A 1 6.201 -1.529 5.026 1.00 0.00 H new ATOM 0 HZ PHE A 1 5.984 0.931 4.914 1.00 0.00 H new ATOM 21 N GLN A 2 3.094 -4.401 -0.408 1.00 0.00 N ATOM 22 CA GLN A 2 2.433 -5.567 -1.072 1.00 0.00 C ATOM 23 C GLN A 2 0.870 -5.540 -1.253 1.00 0.00 C ATOM 24 O GLN A 2 0.352 -6.361 -2.014 1.00 0.00 O ATOM 25 CB GLN A 2 2.966 -6.868 -0.400 1.00 0.00 C ATOM 26 CG GLN A 2 2.713 -7.123 1.117 1.00 0.00 C ATOM 27 CD GLN A 2 1.442 -7.910 1.476 1.00 0.00 C ATOM 28 OE1 GLN A 2 0.318 -7.523 1.187 1.00 0.00 O ATOM 29 NE2 GLN A 2 1.561 -9.023 2.159 1.00 0.00 N ATOM 0 H GLN A 2 3.493 -4.624 0.504 1.00 0.00 H new ATOM 0 HA GLN A 2 2.722 -5.514 -2.122 1.00 0.00 H new ATOM 0 HB2 GLN A 2 2.542 -7.711 -0.945 1.00 0.00 H new ATOM 0 HB3 GLN A 2 4.044 -6.896 -0.558 1.00 0.00 H new ATOM 0 HG2 GLN A 2 3.572 -7.659 1.521 1.00 0.00 H new ATOM 0 HG3 GLN A 2 2.672 -6.159 1.623 1.00 0.00 H new ATOM 0 HE21 GLN A 2 2.486 -9.369 2.413 1.00 0.00 H new ATOM 0 HE22 GLN A 2 0.728 -9.543 2.436 1.00 0.00 H new ATOM 38 N TRP A 3 0.129 -4.618 -0.605 1.00 0.00 N ATOM 39 CA TRP A 3 -1.341 -4.459 -0.781 1.00 0.00 C ATOM 40 C TRP A 3 -1.754 -2.995 -1.146 1.00 0.00 C ATOM 41 O TRP A 3 -0.986 -2.037 -1.018 1.00 0.00 O ATOM 42 CB TRP A 3 -2.073 -5.010 0.480 1.00 0.00 C ATOM 43 CG TRP A 3 -2.082 -4.149 1.762 1.00 0.00 C ATOM 44 CD1 TRP A 3 -3.157 -3.327 2.156 1.00 0.00 C ATOM 45 CD2 TRP A 3 -1.114 -3.976 2.736 1.00 0.00 C ATOM 46 NE1 TRP A 3 -2.893 -2.643 3.355 1.00 0.00 N ATOM 47 CE2 TRP A 3 -1.624 -3.073 3.705 1.00 0.00 C ATOM 48 CE3 TRP A 3 0.203 -4.482 2.857 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -0.831 -2.699 4.815 1.00 0.00 C ATOM 50 CZ3 TRP A 3 0.967 -4.103 3.961 1.00 0.00 C ATOM 51 CH2 TRP A 3 0.456 -3.229 4.930 1.00 0.00 C ATOM 0 H TRP A 3 0.530 -3.956 0.060 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.656 -5.049 -1.642 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -3.109 -5.204 0.203 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.625 -5.972 0.730 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -4.078 -3.233 1.600 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.494 -1.985 3.851 1.00 0.00 H new ATOM 0 HE3 TRP A 3 0.608 -5.148 2.109 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.214 -2.017 5.559 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.969 -4.490 4.071 1.00 0.00 H new ATOM 0 HH2 TRP A 3 1.067 -2.961 5.779 1.00 0.00 H new ATOM 62 N GLN A 4 -3.026 -2.835 -1.546 1.00 0.00 N ATOM 63 CA GLN A 4 -3.665 -1.493 -1.710 1.00 0.00 C ATOM 64 C GLN A 4 -5.046 -1.352 -0.985 1.00 0.00 C ATOM 65 O GLN A 4 -5.211 -0.438 -0.173 1.00 0.00 O ATOM 66 CB GLN A 4 -3.586 -1.039 -3.192 1.00 0.00 C ATOM 67 CG GLN A 4 -4.455 -1.803 -4.234 1.00 0.00 C ATOM 68 CD GLN A 4 -5.491 -0.955 -4.976 1.00 0.00 C ATOM 69 OE1 GLN A 4 -5.462 -0.794 -6.190 1.00 0.00 O ATOM 70 NE2 GLN A 4 -6.430 -0.374 -4.268 1.00 0.00 N ATOM 0 H GLN A 4 -3.645 -3.615 -1.766 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.084 -0.752 -1.160 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -3.862 0.015 -3.234 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -2.545 -1.109 -3.508 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -3.792 -2.260 -4.968 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -4.974 -2.615 -3.724 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -6.460 -0.504 -3.257 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -7.130 0.207 -4.729 1.00 0.00 H new ATOM 79 N ARG A 5 -6.033 -2.233 -1.244 1.00 0.00 N ATOM 80 CA ARG A 5 -7.322 -2.270 -0.482 1.00 0.00 C ATOM 81 C ARG A 5 -7.720 -3.720 -0.019 1.00 0.00 C ATOM 82 O ARG A 5 -8.809 -4.225 -0.301 1.00 0.00 O ATOM 83 CB ARG A 5 -8.380 -1.505 -1.327 1.00 0.00 C ATOM 84 CG ARG A 5 -9.800 -1.449 -0.705 1.00 0.00 C ATOM 85 CD ARG A 5 -10.486 -0.068 -0.734 1.00 0.00 C ATOM 86 NE ARG A 5 -10.023 0.773 0.410 1.00 0.00 N ATOM 87 CZ ARG A 5 -10.575 0.802 1.627 1.00 0.00 C ATOM 88 NH1 ARG A 5 -11.627 0.096 1.965 1.00 0.00 N ATOM 89 NH2 ARG A 5 -10.037 1.566 2.533 1.00 0.00 N ATOM 0 H ARG A 5 -5.972 -2.938 -1.979 1.00 0.00 H new ATOM 0 HA ARG A 5 -7.230 -1.758 0.476 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -8.029 -0.485 -1.485 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -8.448 -1.975 -2.308 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -10.436 -2.162 -1.230 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -9.737 -1.782 0.331 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -10.264 0.435 -1.675 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -11.568 -0.192 -0.687 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.217 1.377 0.249 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -12.070 -0.518 1.282 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -12.002 0.161 2.911 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.214 2.124 2.306 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -10.439 1.607 3.470 1.00 0.00 H new ATOM 103 N ASN A 6 -6.831 -4.346 0.765 1.00 0.00 N ATOM 104 CA ASN A 6 -7.062 -5.634 1.479 1.00 0.00 C ATOM 105 C ASN A 6 -5.804 -5.896 2.368 1.00 0.00 C ATOM 106 O ASN A 6 -4.757 -6.291 1.847 1.00 0.00 O ATOM 107 CB ASN A 6 -7.327 -6.828 0.510 1.00 0.00 C ATOM 108 CG ASN A 6 -7.735 -8.145 1.184 1.00 0.00 C ATOM 109 OD1 ASN A 6 -8.889 -8.376 1.527 1.00 0.00 O ATOM 110 ND2 ASN A 6 -6.804 -9.038 1.418 1.00 0.00 N ATOM 0 H ASN A 6 -5.899 -3.968 0.932 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.964 -5.555 2.085 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.112 -6.539 -0.189 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -6.426 -7.004 -0.077 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -7.043 -9.915 1.881 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -5.841 -8.856 1.137 1.00 0.00 H new ATOM 117 N ILE A 7 -5.903 -5.743 3.701 1.00 0.00 N ATOM 118 CA ILE A 7 -4.802 -6.059 4.645 1.00 0.00 C ATOM 119 C ILE A 7 -4.618 -7.614 4.839 1.00 0.00 C ATOM 120 O ILE A 7 -5.110 -8.425 4.045 1.00 0.00 O ATOM 121 CB ILE A 7 -5.152 -5.144 5.889 1.00 0.00 C ATOM 122 CG1 ILE A 7 -3.945 -4.425 6.510 1.00 0.00 C ATOM 123 CG2 ILE A 7 -6.115 -5.714 6.957 1.00 0.00 C ATOM 124 CD1 ILE A 7 -2.950 -5.204 7.389 1.00 0.00 C ATOM 0 H ILE A 7 -6.746 -5.397 4.159 1.00 0.00 H new ATOM 0 HA ILE A 7 -3.789 -5.826 4.319 1.00 0.00 H new ATOM 0 HB ILE A 7 -5.762 -4.385 5.399 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.376 -3.982 5.692 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.332 -3.602 7.111 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -6.260 -4.977 7.746 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -7.075 -5.945 6.495 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.689 -6.622 7.383 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.167 -4.530 7.737 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -3.474 -5.624 8.247 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -2.503 -6.010 6.806 1.00 0.00 H new ATOM 136 N ARG A 8 -3.914 -8.057 5.896 1.00 0.00 N ATOM 137 CA ARG A 8 -3.766 -9.513 6.237 1.00 0.00 C ATOM 138 C ARG A 8 -2.811 -10.283 5.237 1.00 0.00 C ATOM 139 O ARG A 8 -2.139 -9.681 4.391 1.00 0.00 O ATOM 140 CB ARG A 8 -5.146 -10.224 6.518 1.00 0.00 C ATOM 141 CG ARG A 8 -6.278 -9.394 7.189 1.00 0.00 C ATOM 142 CD ARG A 8 -7.354 -10.198 7.941 1.00 0.00 C ATOM 143 NE ARG A 8 -6.829 -10.578 9.285 1.00 0.00 N ATOM 144 CZ ARG A 8 -7.556 -10.755 10.389 1.00 0.00 C ATOM 145 NH1 ARG A 8 -8.865 -10.704 10.414 1.00 0.00 N ATOM 146 NH2 ARG A 8 -6.932 -10.991 11.507 1.00 0.00 N ATOM 0 H ARG A 8 -3.429 -7.435 6.543 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.246 -9.558 7.194 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.527 -10.599 5.568 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.951 -11.092 7.148 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.821 -8.694 7.889 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.770 -8.800 6.419 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.262 -9.604 8.046 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.620 -11.091 7.375 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.822 -10.715 9.367 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.385 -10.520 9.556 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.364 -10.848 11.292 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.913 -11.036 11.523 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.462 -11.130 12.367 1.00 0.00 H new