USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 82 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 1 GLY N :NH3+ 140:sc= 1.18 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 146:sc= 1 USER MOD Single : A 5 ASN : amide:sc= 0.287 K(o=0.29,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.387 -16.119 4.329 1.00 0.00 N ATOM 2 CA GLY A 1 6.798 -15.802 4.531 1.00 0.00 C ATOM 3 C GLY A 1 7.102 -14.410 4.028 1.00 0.00 C ATOM 4 O GLY A 1 6.913 -13.431 4.752 1.00 0.00 O ATOM 0 H1 GLY A 1 5.294 -17.107 4.017 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.870 -15.988 5.222 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.990 -15.488 3.604 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.046 -15.875 5.590 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.419 -16.529 4.007 1.00 0.00 H new ATOM 10 N CYS A 2 7.592 -14.312 2.793 1.00 0.00 N ATOM 11 CA CYS A 2 7.959 -13.051 2.167 1.00 0.00 C ATOM 12 C CYS A 2 7.533 -12.976 0.701 1.00 0.00 C ATOM 13 O CYS A 2 7.075 -11.911 0.305 1.00 0.00 O ATOM 14 CB CYS A 2 9.460 -12.791 2.377 1.00 0.00 C ATOM 15 SG CYS A 2 9.768 -11.600 3.708 1.00 0.00 S ATOM 0 H CYS A 2 7.746 -15.122 2.193 1.00 0.00 H new ATOM 0 HA CYS A 2 7.407 -12.247 2.653 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.961 -13.731 2.609 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.896 -12.418 1.450 1.00 0.00 H new ATOM 20 N CYS A 3 7.546 -14.064 -0.083 1.00 0.00 N ATOM 21 CA CYS A 3 6.836 -14.053 -1.367 1.00 0.00 C ATOM 22 C CYS A 3 5.376 -13.658 -1.166 1.00 0.00 C ATOM 23 O CYS A 3 4.833 -12.903 -1.967 1.00 0.00 O ATOM 24 CB CYS A 3 6.864 -15.417 -2.052 1.00 0.00 C ATOM 25 SG CYS A 3 8.430 -15.903 -2.789 1.00 0.00 S ATOM 0 H CYS A 3 8.025 -14.936 0.141 1.00 0.00 H new ATOM 0 HA CYS A 3 7.350 -13.327 -1.998 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.580 -16.174 -1.321 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.102 -15.425 -2.831 1.00 0.00 H new ATOM 30 N SER A 4 4.771 -14.100 -0.064 1.00 0.00 N ATOM 31 CA SER A 4 3.395 -13.822 0.300 1.00 0.00 C ATOM 32 C SER A 4 3.104 -12.341 0.568 1.00 0.00 C ATOM 33 O SER A 4 1.974 -12.012 0.934 1.00 0.00 O ATOM 34 CB SER A 4 3.062 -14.689 1.521 1.00 0.00 C ATOM 35 OG SER A 4 3.955 -14.430 2.598 1.00 0.00 O ATOM 0 H SER A 4 5.250 -14.684 0.622 1.00 0.00 H new ATOM 0 HA SER A 4 2.756 -14.069 -0.548 1.00 0.00 H new ATOM 0 HB2 SER A 4 2.038 -14.494 1.840 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.115 -15.743 1.247 1.00 0.00 H new ATOM 0 HG SER A 4 3.476 -14.520 3.449 1.00 0.00 H new ATOM 41 N ASN A 5 4.082 -11.435 0.456 1.00 0.00 N ATOM 42 CA ASN A 5 3.889 -10.036 0.798 1.00 0.00 C ATOM 43 C ASN A 5 4.723 -9.085 -0.061 1.00 0.00 C ATOM 44 O ASN A 5 5.946 -9.213 -0.085 1.00 0.00 O ATOM 45 CB ASN A 5 4.247 -9.829 2.266 1.00 0.00 C ATOM 46 CG ASN A 5 3.590 -8.539 2.696 1.00 0.00 C ATOM 47 OD1 ASN A 5 4.161 -7.467 2.553 1.00 0.00 O ATOM 48 ND2 ASN A 5 2.351 -8.601 3.151 1.00 0.00 N ATOM 0 H ASN A 5 5.022 -11.657 0.127 1.00 0.00 H new ATOM 0 HA ASN A 5 2.842 -9.801 0.608 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.894 -10.664 2.872 1.00 0.00 H new ATOM 0 HB3 ASN A 5 5.328 -9.775 2.397 1.00 0.00 H new ATOM 0 HD21 ASN A 5 1.852 -7.744 3.391 1.00 0.00 H new ATOM 0 HD22 ASN A 5 1.893 -9.506 3.263 1.00 0.00 H new ATOM 55 N PRO A 6 4.133 -8.056 -0.693 1.00 0.00 N ATOM 56 CA PRO A 6 4.864 -7.198 -1.619 1.00 0.00 C ATOM 57 C PRO A 6 5.833 -6.209 -0.981 1.00 0.00 C ATOM 58 O PRO A 6 6.637 -5.565 -1.650 1.00 0.00 O ATOM 59 CB PRO A 6 3.797 -6.536 -2.494 1.00 0.00 C ATOM 60 CG PRO A 6 2.588 -6.462 -1.559 1.00 0.00 C ATOM 61 CD PRO A 6 2.729 -7.690 -0.655 1.00 0.00 C ATOM 0 HA PRO A 6 5.553 -7.802 -2.209 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.108 -5.547 -2.832 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.583 -7.125 -3.386 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.590 -5.539 -0.979 1.00 0.00 H new ATOM 0 HG3 PRO A 6 1.652 -6.485 -2.117 1.00 0.00 H new ATOM 0 HD2 PRO A 6 2.412 -7.463 0.363 1.00 0.00 H new ATOM 0 HD3 PRO A 6 2.103 -8.509 -1.009 1.00 0.00 H new ATOM 69 N ARG A 7 5.843 -6.202 0.336 1.00 0.00 N ATOM 70 CA ARG A 7 6.845 -5.568 1.189 1.00 0.00 C ATOM 71 C ARG A 7 8.068 -6.475 1.377 1.00 0.00 C ATOM 72 O ARG A 7 8.887 -6.255 2.270 1.00 0.00 O ATOM 73 CB ARG A 7 6.205 -5.130 2.520 1.00 0.00 C ATOM 74 CG ARG A 7 6.956 -3.937 3.122 1.00 0.00 C ATOM 75 CD ARG A 7 6.309 -3.389 4.390 1.00 0.00 C ATOM 76 NE ARG A 7 6.549 -4.246 5.558 1.00 0.00 N ATOM 77 CZ ARG A 7 6.295 -3.903 6.824 1.00 0.00 C ATOM 78 NH1 ARG A 7 5.704 -2.745 7.112 1.00 0.00 N ATOM 79 NH2 ARG A 7 6.652 -4.730 7.795 1.00 0.00 N ATOM 0 H ARG A 7 5.112 -6.664 0.878 1.00 0.00 H new ATOM 0 HA ARG A 7 7.215 -4.667 0.699 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.161 -4.862 2.355 1.00 0.00 H new ATOM 0 HB3 ARG A 7 6.213 -5.963 3.223 1.00 0.00 H new ATOM 0 HG2 ARG A 7 7.979 -4.238 3.346 1.00 0.00 H new ATOM 0 HG3 ARG A 7 7.013 -3.141 2.379 1.00 0.00 H new ATOM 0 HD2 ARG A 7 6.697 -2.390 4.590 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.235 -3.288 4.232 1.00 0.00 H new ATOM 0 HE ARG A 7 6.939 -5.173 5.390 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.439 -2.107 6.361 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.516 -2.496 8.083 1.00 0.00 H new ATOM 0 HH21 ARG A 7 7.113 -5.612 7.570 1.00 0.00 H new ATOM 0 HH22 ARG A 7 6.466 -4.485 8.768 1.00 0.00 H new ATOM 93 N CYS A 8 8.170 -7.552 0.606 1.00 0.00 N ATOM 94 CA CYS A 8 9.276 -8.489 0.540 1.00 0.00 C ATOM 95 C CYS A 8 9.437 -9.025 -0.890 1.00 0.00 C ATOM 96 O CYS A 8 10.047 -10.077 -1.073 1.00 0.00 O ATOM 97 CB CYS A 8 9.033 -9.622 1.547 1.00 0.00 C ATOM 98 SG CYS A 8 10.378 -9.933 2.715 1.00 0.00 S ATOM 0 H CYS A 8 7.421 -7.809 -0.037 1.00 0.00 H new ATOM 0 HA CYS A 8 10.207 -7.986 0.802 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.130 -9.393 2.113 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.838 -10.540 0.993 1.00 0.00 H new ATOM 103 N ALA A 9 8.884 -8.318 -1.885 1.00 0.00 N ATOM 104 CA ALA A 9 8.693 -8.760 -3.261 1.00 0.00 C ATOM 105 C ALA A 9 9.895 -9.515 -3.821 1.00 0.00 C ATOM 106 O ALA A 9 9.817 -10.703 -4.135 1.00 0.00 O ATOM 107 CB ALA A 9 8.300 -7.551 -4.123 1.00 0.00 C ATOM 0 H ALA A 9 8.541 -7.369 -1.736 1.00 0.00 H new ATOM 0 HA ALA A 9 7.882 -9.488 -3.280 1.00 0.00 H new ATOM 0 HB1 ALA A 9 8.155 -7.872 -5.155 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.374 -7.119 -3.743 1.00 0.00 H new ATOM 0 HB3 ALA A 9 9.092 -6.803 -4.083 1.00 0.00 H new ATOM 113 N TRP A 10 11.016 -8.818 -3.925 1.00 0.00 N ATOM 114 CA TRP A 10 12.258 -9.300 -4.483 1.00 0.00 C ATOM 115 C TRP A 10 12.896 -10.354 -3.580 1.00 0.00 C ATOM 116 O TRP A 10 13.454 -11.336 -4.073 1.00 0.00 O ATOM 117 CB TRP A 10 13.160 -8.076 -4.590 1.00 0.00 C ATOM 118 CG TRP A 10 12.864 -7.087 -5.670 1.00 0.00 C ATOM 119 CD1 TRP A 10 11.832 -7.133 -6.543 1.00 0.00 C ATOM 120 CD2 TRP A 10 13.619 -5.885 -6.006 1.00 0.00 C ATOM 121 NE1 TRP A 10 11.906 -6.054 -7.395 1.00 0.00 N ATOM 122 CE2 TRP A 10 12.985 -5.252 -7.113 1.00 0.00 C ATOM 123 CE3 TRP A 10 14.785 -5.275 -5.498 1.00 0.00 C ATOM 124 CZ2 TRP A 10 13.494 -4.088 -7.703 1.00 0.00 C ATOM 125 CZ3 TRP A 10 15.301 -4.099 -6.076 1.00 0.00 C ATOM 126 CH2 TRP A 10 14.665 -3.515 -7.187 1.00 0.00 C ATOM 0 H TRP A 10 11.081 -7.852 -3.604 1.00 0.00 H new ATOM 0 HA TRP A 10 12.099 -9.776 -5.450 1.00 0.00 H new ATOM 0 HB2 TRP A 10 13.127 -7.550 -3.636 1.00 0.00 H new ATOM 0 HB3 TRP A 10 14.184 -8.425 -4.726 1.00 0.00 H new ATOM 0 HD1 TRP A 10 11.069 -7.897 -6.568 1.00 0.00 H new ATOM 0 HE1 TRP A 10 11.240 -5.872 -8.145 1.00 0.00 H new ATOM 0 HE3 TRP A 10 15.290 -5.717 -4.652 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 12.990 -3.637 -8.545 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 16.189 -3.643 -5.664 1.00 0.00 H new ATOM 0 HH2 TRP A 10 15.078 -2.627 -7.642 1.00 0.00 H new ATOM 137 N ARG A 11 12.802 -10.170 -2.259 1.00 0.00 N ATOM 138 CA ARG A 11 13.209 -11.073 -1.175 1.00 0.00 C ATOM 139 C ARG A 11 12.367 -12.370 -1.127 1.00 0.00 C ATOM 140 O ARG A 11 12.251 -13.013 -0.077 1.00 0.00 O ATOM 141 CB ARG A 11 13.216 -10.224 0.114 1.00 0.00 C ATOM 142 CG ARG A 11 13.829 -10.883 1.356 1.00 0.00 C ATOM 143 CD ARG A 11 14.107 -9.848 2.456 1.00 0.00 C ATOM 144 NE ARG A 11 14.357 -10.492 3.754 1.00 0.00 N ATOM 145 CZ ARG A 11 15.374 -11.300 4.068 1.00 0.00 C ATOM 146 NH1 ARG A 11 16.455 -11.371 3.299 1.00 0.00 N ATOM 147 NH2 ARG A 11 15.276 -12.041 5.161 1.00 0.00 N ATOM 0 H ARG A 11 12.403 -9.308 -1.887 1.00 0.00 H new ATOM 0 HA ARG A 11 14.211 -11.474 -1.332 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.759 -9.301 -0.087 1.00 0.00 H new ATOM 0 HB3 ARG A 11 12.188 -9.945 0.346 1.00 0.00 H new ATOM 0 HG2 ARG A 11 13.152 -11.648 1.736 1.00 0.00 H new ATOM 0 HG3 ARG A 11 14.757 -11.385 1.083 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.970 -9.243 2.177 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.257 -9.171 2.543 1.00 0.00 H new ATOM 0 HE ARG A 11 13.682 -10.302 4.494 1.00 0.00 H new ATOM 0 HH11 ARG A 11 16.518 -10.803 2.454 1.00 0.00 H new ATOM 0 HH12 ARG A 11 17.222 -11.993 3.554 1.00 0.00 H new ATOM 0 HH21 ARG A 11 14.438 -11.987 5.741 1.00 0.00 H new ATOM 0 HH22 ARG A 11 16.038 -12.666 5.423 1.00 0.00 H new ATOM 161 N CYS A 12 11.787 -12.770 -2.255 1.00 0.00 N ATOM 162 CA CYS A 12 11.057 -14.003 -2.472 1.00 0.00 C ATOM 163 C CYS A 12 11.995 -15.211 -2.304 1.00 0.00 C ATOM 164 O CYS A 12 13.211 -15.077 -2.226 1.00 0.00 O ATOM 165 CB CYS A 12 10.519 -13.975 -3.911 1.00 0.00 C ATOM 166 SG CYS A 12 8.798 -14.455 -4.159 1.00 0.00 S ATOM 0 H CYS A 12 11.821 -12.196 -3.098 1.00 0.00 H new ATOM 0 HA CYS A 12 10.245 -14.092 -1.751 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.647 -12.965 -4.300 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.143 -14.631 -4.518 1.00 0.00 H new HETATM 171 N NH2 A 13 11.489 -16.430 -2.354 1.00 0.00 N TER 174 NH2 A 13