USER MOD reduce.3.24.130724 H: found=0, std=0, add=51, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 51 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 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 CYS SG : rot 180:sc= 0.0656 USER MOD ----------------------------------------------------------------- ATOM 23 N LEU A 3 -0.618 1.133 0.783 1.00 0.00 N ATOM 24 CA LEU A 3 -1.724 1.562 -0.067 1.00 0.00 C ATOM 25 C LEU A 3 -2.927 0.630 0.078 1.00 0.00 C ATOM 26 O LEU A 3 -2.768 -0.585 0.203 1.00 0.00 O ATOM 27 CB LEU A 3 -1.281 1.616 -1.530 1.00 0.00 C ATOM 28 CG LEU A 3 -0.449 2.842 -1.910 1.00 0.00 C ATOM 29 CD1 LEU A 3 0.143 2.676 -3.301 1.00 0.00 C ATOM 30 CD2 LEU A 3 -1.298 4.102 -1.834 1.00 0.00 C ATOM 0 HA LEU A 3 -2.023 2.560 0.254 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.701 0.720 -1.752 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.168 1.587 -2.163 1.00 0.00 H new ATOM 0 HG LEU A 3 0.372 2.937 -1.200 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.731 3.558 -3.554 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.784 1.794 -3.321 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.661 2.556 -4.027 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.692 4.966 -2.107 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.139 4.016 -2.522 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.672 4.228 -0.818 1.00 0.00 H new ATOM 42 N PRO A 4 -4.152 1.188 0.060 1.00 0.00 N ATOM 43 CA PRO A 4 -5.383 0.399 0.189 1.00 0.00 C ATOM 44 C PRO A 4 -5.442 -0.756 -0.803 1.00 0.00 C ATOM 45 O PRO A 4 -5.955 -1.831 -0.491 1.00 0.00 O ATOM 46 CB PRO A 4 -6.489 1.412 -0.113 1.00 0.00 C ATOM 47 CG PRO A 4 -5.899 2.732 0.238 1.00 0.00 C ATOM 48 CD PRO A 4 -4.435 2.629 -0.088 1.00 0.00 C ATOM 0 HA PRO A 4 -5.464 -0.065 1.172 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.783 1.376 -1.162 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -7.383 1.209 0.476 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.370 3.534 -0.330 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.049 2.959 1.294 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.223 2.978 -1.098 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -3.829 3.229 0.591 1.00 0.00 H new ATOM 56 N TRP A 5 -4.913 -0.528 -2.000 1.00 0.00 N ATOM 57 CA TRP A 5 -4.906 -1.554 -3.040 1.00 0.00 C ATOM 58 C TRP A 5 -3.561 -2.273 -3.083 1.00 0.00 C ATOM 59 O TRP A 5 -3.465 -3.401 -3.566 1.00 0.00 O ATOM 60 CB TRP A 5 -5.220 -0.949 -4.419 1.00 0.00 C ATOM 61 CG TRP A 5 -5.415 0.539 -4.407 1.00 0.00 C ATOM 62 CD1 TRP A 5 -4.518 1.485 -4.813 1.00 0.00 C ATOM 63 CD2 TRP A 5 -6.577 1.249 -3.964 1.00 0.00 C ATOM 64 NE1 TRP A 5 -5.052 2.740 -4.652 1.00 0.00 N ATOM 65 CE2 TRP A 5 -6.315 2.622 -4.133 1.00 0.00 C ATOM 66 CE3 TRP A 5 -7.815 0.859 -3.444 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -7.244 3.604 -3.799 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -8.736 1.835 -3.113 1.00 0.00 C ATOM 69 CH2 TRP A 5 -8.447 3.193 -3.293 1.00 0.00 C ATOM 0 H TRP A 5 -4.484 0.356 -2.275 1.00 0.00 H new ATOM 0 HA TRP A 5 -5.684 -2.276 -2.794 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -4.408 -1.192 -5.104 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -6.121 -1.419 -4.813 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.533 1.277 -5.204 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -4.585 3.617 -4.881 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -8.047 -0.186 -3.303 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -7.023 4.652 -3.934 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -9.695 1.545 -2.709 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -9.189 3.931 -3.027 1.00 0.00 H new ATOM 80 N SER A 6 -2.526 -1.615 -2.571 1.00 0.00 N ATOM 81 CA SER A 6 -1.188 -2.192 -2.547 1.00 0.00 C ATOM 82 C SER A 6 -0.477 -1.837 -1.247 1.00 0.00 C ATOM 83 O SER A 6 0.474 -1.056 -1.240 1.00 0.00 O ATOM 84 CB SER A 6 -0.372 -1.695 -3.742 1.00 0.00 C ATOM 85 OG SER A 6 -0.492 -2.578 -4.844 1.00 0.00 O ATOM 0 H SER A 6 -2.589 -0.681 -2.167 1.00 0.00 H new ATOM 0 HA SER A 6 -1.281 -3.276 -2.610 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.712 -0.700 -4.030 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.676 -1.603 -3.458 1.00 0.00 H new ATOM 0 HG SER A 6 0.037 -2.237 -5.595 1.00 0.00 H new ATOM 91 N ASP A 7 -0.954 -2.411 -0.145 1.00 0.00 N ATOM 92 CA ASP A 7 -0.376 -2.153 1.173 1.00 0.00 C ATOM 93 C ASP A 7 1.156 -2.185 1.130 1.00 0.00 C ATOM 94 O ASP A 7 1.790 -1.175 0.825 1.00 0.00 O ATOM 95 CB ASP A 7 -0.911 -3.157 2.206 1.00 0.00 C ATOM 96 CG ASP A 7 -1.185 -4.529 1.615 1.00 0.00 C ATOM 97 OD1 ASP A 7 -2.132 -4.650 0.810 1.00 0.00 O ATOM 98 OD2 ASP A 7 -0.453 -5.481 1.959 1.00 0.00 O ATOM 0 H ASP A 7 -1.741 -3.060 -0.138 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.678 -1.150 1.476 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.189 -3.255 3.017 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.830 -2.766 2.643 1.00 0.00 H new ATOM 103 N GLY A 8 1.747 -3.340 1.434 1.00 0.00 N ATOM 104 CA GLY A 8 3.193 -3.456 1.421 1.00 0.00 C ATOM 105 C GLY A 8 3.821 -2.981 2.718 1.00 0.00 C ATOM 106 O GLY A 8 3.131 -2.431 3.576 1.00 0.00 O ATOM 0 H GLY A 8 1.250 -4.194 1.688 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.470 -4.495 1.245 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.594 -2.874 0.591 1.00 0.00 H new ATOM 110 N PRO A 9 5.138 -3.181 2.892 1.00 0.00 N ATOM 111 CA PRO A 9 5.844 -2.761 4.107 1.00 0.00 C ATOM 112 C PRO A 9 5.899 -1.243 4.247 1.00 0.00 C ATOM 113 O PRO A 9 6.617 -0.567 3.510 1.00 0.00 O ATOM 114 CB PRO A 9 7.252 -3.335 3.920 1.00 0.00 C ATOM 115 CG PRO A 9 7.407 -3.495 2.447 1.00 0.00 C ATOM 116 CD PRO A 9 6.039 -3.828 1.922 1.00 0.00 C ATOM 0 HA PRO A 9 5.346 -3.112 5.010 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.009 -2.665 4.327 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.361 -4.289 4.435 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.788 -2.580 1.993 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.118 -4.287 2.213 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.890 -3.441 0.914 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.876 -4.905 1.878 1.00 0.00 H new ATOM 124 N CYS A 10 5.135 -0.713 5.198 1.00 0.00 N ATOM 125 CA CYS A 10 5.098 0.726 5.435 1.00 0.00 C ATOM 126 C CYS A 10 6.470 1.243 5.853 1.00 0.00 C ATOM 127 O CYS A 10 6.779 2.414 5.547 1.00 0.00 O ATOM 128 CB CYS A 10 4.064 1.064 6.512 1.00 0.00 C ATOM 129 SG CYS A 10 2.460 0.226 6.298 1.00 0.00 S ATOM 130 OXT CYS A 10 7.223 0.473 6.485 1.00 0.00 O ATOM 0 H CYS A 10 4.534 -1.258 5.816 1.00 0.00 H new ATOM 0 HA CYS A 10 4.812 1.214 4.503 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.472 0.799 7.487 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.900 2.142 6.517 1.00 0.00 H new ATOM 0 HG CYS A 10 1.657 0.575 7.259 1.00 0.00 H new