USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 75 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 4 SER OG : rot -80:sc= 0.0424 USER MOD Single : A 5 ASN : amide:sc= -0.267 K(o=-0.27,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 6.532 -12.784 3.171 1.00 0.00 N ATOM 11 CA CYS A 2 7.627 -12.095 2.493 1.00 0.00 C ATOM 12 C CYS A 2 7.668 -12.228 0.967 1.00 0.00 C ATOM 13 O CYS A 2 7.384 -11.244 0.295 1.00 0.00 O ATOM 14 CB CYS A 2 8.979 -12.374 3.158 1.00 0.00 C ATOM 15 SG CYS A 2 9.707 -11.015 4.129 1.00 0.00 S ATOM 0 HA CYS A 2 7.400 -11.038 2.632 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.865 -13.237 3.813 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.689 -12.656 2.381 1.00 0.00 H new ATOM 20 N CYS A 3 7.969 -13.402 0.407 1.00 0.00 N ATOM 21 CA CYS A 3 7.859 -13.658 -1.022 1.00 0.00 C ATOM 22 C CYS A 3 6.452 -13.300 -1.514 1.00 0.00 C ATOM 23 O CYS A 3 6.308 -12.546 -2.480 1.00 0.00 O ATOM 24 CB CYS A 3 8.113 -15.147 -1.312 1.00 0.00 C ATOM 25 SG CYS A 3 8.117 -15.505 -3.095 1.00 0.00 S ATOM 0 H CYS A 3 8.298 -14.206 0.942 1.00 0.00 H new ATOM 0 HA CYS A 3 8.600 -13.047 -1.538 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.070 -15.442 -0.881 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.345 -15.747 -0.824 1.00 0.00 H new ATOM 30 N SER A 4 5.421 -13.835 -0.857 1.00 0.00 N ATOM 31 CA SER A 4 4.025 -13.622 -1.206 1.00 0.00 C ATOM 32 C SER A 4 3.437 -12.347 -0.583 1.00 0.00 C ATOM 33 O SER A 4 2.247 -12.082 -0.749 1.00 0.00 O ATOM 34 CB SER A 4 3.221 -14.874 -0.836 1.00 0.00 C ATOM 35 OG SER A 4 3.625 -15.489 0.380 1.00 0.00 O ATOM 0 H SER A 4 5.543 -14.443 -0.047 1.00 0.00 H new ATOM 0 HA SER A 4 3.961 -13.461 -2.282 1.00 0.00 H new ATOM 0 HB2 SER A 4 2.167 -14.606 -0.762 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.309 -15.600 -1.644 1.00 0.00 H new ATOM 0 HG SER A 4 4.423 -16.036 0.221 1.00 0.00 H new ATOM 41 N ASN A 5 4.221 -11.579 0.181 1.00 0.00 N ATOM 42 CA ASN A 5 3.766 -10.358 0.838 1.00 0.00 C ATOM 43 C ASN A 5 4.343 -9.138 0.116 1.00 0.00 C ATOM 44 O ASN A 5 5.539 -9.147 -0.185 1.00 0.00 O ATOM 45 CB ASN A 5 4.211 -10.400 2.298 1.00 0.00 C ATOM 46 CG ASN A 5 3.640 -9.243 3.094 1.00 0.00 C ATOM 47 OD1 ASN A 5 4.225 -8.167 3.149 1.00 0.00 O ATOM 48 ND2 ASN A 5 2.515 -9.448 3.750 1.00 0.00 N ATOM 0 H ASN A 5 5.202 -11.794 0.360 1.00 0.00 H new ATOM 0 HA ASN A 5 2.679 -10.284 0.800 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.895 -11.341 2.747 1.00 0.00 H new ATOM 0 HB3 ASN A 5 5.300 -10.373 2.347 1.00 0.00 H new ATOM 0 HD21 ASN A 5 2.113 -8.703 4.319 1.00 0.00 H new ATOM 0 HD22 ASN A 5 2.046 -10.352 3.689 1.00 0.00 H new ATOM 55 N PRO A 6 3.587 -8.051 -0.109 1.00 0.00 N ATOM 56 CA PRO A 6 4.073 -6.883 -0.846 1.00 0.00 C ATOM 57 C PRO A 6 5.059 -6.006 -0.047 1.00 0.00 C ATOM 58 O PRO A 6 5.153 -4.795 -0.268 1.00 0.00 O ATOM 59 CB PRO A 6 2.802 -6.154 -1.297 1.00 0.00 C ATOM 60 CG PRO A 6 1.827 -6.446 -0.163 1.00 0.00 C ATOM 61 CD PRO A 6 2.180 -7.881 0.230 1.00 0.00 C ATOM 0 HA PRO A 6 4.686 -7.172 -1.700 1.00 0.00 H new ATOM 0 HB2 PRO A 6 2.971 -5.084 -1.420 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.437 -6.531 -2.252 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.958 -5.755 0.670 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.791 -6.360 -0.489 1.00 0.00 H new ATOM 0 HD2 PRO A 6 2.011 -8.048 1.294 1.00 0.00 H new ATOM 0 HD3 PRO A 6 1.559 -8.598 -0.307 1.00 0.00 H new ATOM 69 N ARG A 7 5.822 -6.599 0.873 1.00 0.00 N ATOM 70 CA ARG A 7 6.942 -5.974 1.563 1.00 0.00 C ATOM 71 C ARG A 7 8.278 -6.623 1.212 1.00 0.00 C ATOM 72 O ARG A 7 9.303 -5.966 1.402 1.00 0.00 O ATOM 73 CB ARG A 7 6.686 -5.926 3.081 1.00 0.00 C ATOM 74 CG ARG A 7 7.719 -5.018 3.773 1.00 0.00 C ATOM 75 CD ARG A 7 7.220 -4.389 5.073 1.00 0.00 C ATOM 76 NE ARG A 7 7.401 -5.250 6.250 1.00 0.00 N ATOM 77 CZ ARG A 7 7.096 -4.883 7.500 1.00 0.00 C ATOM 78 NH1 ARG A 7 6.490 -3.722 7.733 1.00 0.00 N ATOM 79 NH2 ARG A 7 7.405 -5.670 8.519 1.00 0.00 N ATOM 0 H ARG A 7 5.668 -7.564 1.166 1.00 0.00 H new ATOM 0 HA ARG A 7 7.017 -4.945 1.211 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.679 -5.555 3.275 1.00 0.00 H new ATOM 0 HB3 ARG A 7 6.741 -6.932 3.497 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.616 -5.600 3.984 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.009 -4.224 3.085 1.00 0.00 H new ATOM 0 HD2 ARG A 7 7.746 -3.448 5.237 1.00 0.00 H new ATOM 0 HD3 ARG A 7 6.162 -4.149 4.968 1.00 0.00 H new ATOM 0 HE ARG A 7 7.783 -6.185 6.105 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.255 -3.105 6.956 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.261 -3.449 8.689 1.00 0.00 H new ATOM 0 HH21 ARG A 7 7.877 -6.559 8.352 1.00 0.00 H new ATOM 0 HH22 ARG A 7 7.171 -5.387 9.471 1.00 0.00 H new ATOM 93 N CYS A 8 8.320 -7.853 0.686 1.00 0.00 N ATOM 94 CA CYS A 8 9.582 -8.536 0.380 1.00 0.00 C ATOM 95 C CYS A 8 9.538 -9.271 -0.957 1.00 0.00 C ATOM 96 O CYS A 8 10.345 -10.172 -1.173 1.00 0.00 O ATOM 97 CB CYS A 8 10.023 -9.485 1.512 1.00 0.00 C ATOM 98 SG CYS A 8 9.245 -9.290 3.134 1.00 0.00 S ATOM 0 H CYS A 8 7.488 -8.399 0.462 1.00 0.00 H new ATOM 0 HA CYS A 8 10.332 -7.750 0.297 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.847 -10.508 1.178 1.00 0.00 H new ATOM 0 HB3 CYS A 8 11.099 -9.372 1.642 1.00 0.00 H new ATOM 103 N ALA A 9 8.625 -8.905 -1.860 1.00 0.00 N ATOM 104 CA ALA A 9 8.363 -9.691 -3.060 1.00 0.00 C ATOM 105 C ALA A 9 9.598 -9.901 -3.948 1.00 0.00 C ATOM 106 O ALA A 9 9.624 -10.865 -4.712 1.00 0.00 O ATOM 107 CB ALA A 9 7.227 -9.057 -3.860 1.00 0.00 C ATOM 0 H ALA A 9 8.054 -8.064 -1.778 1.00 0.00 H new ATOM 0 HA ALA A 9 8.071 -10.685 -2.721 1.00 0.00 H new ATOM 0 HB1 ALA A 9 7.037 -9.650 -4.755 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.325 -9.024 -3.248 1.00 0.00 H new ATOM 0 HB3 ALA A 9 7.507 -8.044 -4.149 1.00 0.00 H new ATOM 113 N TRP A 10 10.615 -9.041 -3.846 1.00 0.00 N ATOM 114 CA TRP A 10 11.968 -9.278 -4.311 1.00 0.00 C ATOM 115 C TRP A 10 12.536 -10.564 -3.698 1.00 0.00 C ATOM 116 O TRP A 10 12.609 -11.589 -4.381 1.00 0.00 O ATOM 117 CB TRP A 10 12.806 -8.045 -3.947 1.00 0.00 C ATOM 118 CG TRP A 10 12.765 -6.878 -4.884 1.00 0.00 C ATOM 119 CD1 TRP A 10 11.902 -6.686 -5.906 1.00 0.00 C ATOM 120 CD2 TRP A 10 13.695 -5.757 -4.939 1.00 0.00 C ATOM 121 NE1 TRP A 10 12.287 -5.575 -6.630 1.00 0.00 N ATOM 122 CE2 TRP A 10 13.404 -4.974 -6.091 1.00 0.00 C ATOM 123 CE3 TRP A 10 14.773 -5.343 -4.135 1.00 0.00 C ATOM 124 CZ2 TRP A 10 14.193 -3.875 -6.461 1.00 0.00 C ATOM 125 CZ3 TRP A 10 15.573 -4.243 -4.492 1.00 0.00 C ATOM 126 CH2 TRP A 10 15.294 -3.522 -5.664 1.00 0.00 C ATOM 0 H TRP A 10 10.504 -8.122 -3.417 1.00 0.00 H new ATOM 0 HA TRP A 10 11.987 -9.423 -5.391 1.00 0.00 H new ATOM 0 HB2 TRP A 10 12.485 -7.699 -2.965 1.00 0.00 H new ATOM 0 HB3 TRP A 10 13.845 -8.361 -3.850 1.00 0.00 H new ATOM 0 HD1 TRP A 10 11.044 -7.305 -6.123 1.00 0.00 H new ATOM 0 HE1 TRP A 10 11.803 -5.240 -7.463 1.00 0.00 H new ATOM 0 HE3 TRP A 10 14.991 -5.881 -3.224 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 13.957 -3.307 -7.349 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 16.403 -3.953 -3.864 1.00 0.00 H new ATOM 0 HH2 TRP A 10 15.926 -2.696 -5.953 1.00 0.00 H new ATOM 137 N ARG A 11 13.006 -10.508 -2.447 1.00 0.00 N ATOM 138 CA ARG A 11 13.563 -11.646 -1.732 1.00 0.00 C ATOM 139 C ARG A 11 12.502 -12.706 -1.452 1.00 0.00 C ATOM 140 O ARG A 11 11.934 -12.745 -0.357 1.00 0.00 O ATOM 141 CB ARG A 11 14.300 -11.171 -0.470 1.00 0.00 C ATOM 142 CG ARG A 11 15.195 -12.271 0.120 1.00 0.00 C ATOM 143 CD ARG A 11 16.456 -12.515 -0.722 1.00 0.00 C ATOM 144 NE ARG A 11 17.558 -11.614 -0.344 1.00 0.00 N ATOM 145 CZ ARG A 11 18.669 -11.955 0.319 1.00 0.00 C ATOM 146 NH1 ARG A 11 18.823 -13.183 0.811 1.00 0.00 N ATOM 147 NH2 ARG A 11 19.642 -11.068 0.457 1.00 0.00 N ATOM 0 H ARG A 11 13.007 -9.649 -1.898 1.00 0.00 H new ATOM 0 HA ARG A 11 14.302 -12.136 -2.366 1.00 0.00 H new ATOM 0 HB2 ARG A 11 14.908 -10.299 -0.711 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.573 -10.855 0.278 1.00 0.00 H new ATOM 0 HG2 ARG A 11 15.486 -11.994 1.133 1.00 0.00 H new ATOM 0 HG3 ARG A 11 14.626 -13.198 0.194 1.00 0.00 H new ATOM 0 HD2 ARG A 11 16.777 -13.550 -0.602 1.00 0.00 H new ATOM 0 HD3 ARG A 11 16.220 -12.375 -1.777 1.00 0.00 H new ATOM 0 HE ARG A 11 17.465 -10.635 -0.614 1.00 0.00 H new ATOM 0 HH11 ARG A 11 18.088 -13.879 0.685 1.00 0.00 H new ATOM 0 HH12 ARG A 11 19.676 -13.428 1.314 1.00 0.00 H new ATOM 0 HH21 ARG A 11 19.541 -10.134 0.060 1.00 0.00 H new ATOM 0 HH22 ARG A 11 20.493 -11.319 0.961 1.00 0.00 H new ATOM 161 N CYS A 12 12.276 -13.599 -2.411 1.00 0.00 N ATOM 162 CA CYS A 12 11.478 -14.786 -2.183 1.00 0.00 C ATOM 163 C CYS A 12 12.231 -15.738 -1.236 1.00 0.00 C ATOM 164 O CYS A 12 13.350 -15.470 -0.795 1.00 0.00 O ATOM 165 CB CYS A 12 11.111 -15.432 -3.525 1.00 0.00 C ATOM 166 SG CYS A 12 9.763 -16.641 -3.461 1.00 0.00 S ATOM 0 H CYS A 12 12.641 -13.516 -3.360 1.00 0.00 H new ATOM 0 HA CYS A 12 10.539 -14.528 -1.694 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.837 -14.644 -4.226 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.997 -15.922 -3.928 1.00 0.00 H new