USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 97 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 14 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASN C :(NH2R) USER MOD Set 1.1: A 4 HIS : no HD1:sc= -0.135 K(o=0.3,f=-2.1) USER MOD Set 1.2: A 6 SER OG : rot -117:sc= 0.436 USER MOD Single : A 1 GLY N :NH3+ 159:sc= -0.219 (180deg=-0.704) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -1.08 K(o=-1.1,f=-5.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.241 -0.439 0.139 1.00 0.00 N ATOM 2 CA GLY A 1 8.893 0.434 1.220 1.00 0.00 C ATOM 3 C GLY A 1 7.751 1.316 0.816 1.00 0.00 C ATOM 4 O GLY A 1 7.897 2.544 0.701 1.00 0.00 O ATOM 0 H2 GLY A 1 10.214 -0.782 0.269 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.619 -0.151 2.098 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.753 1.043 1.499 1.00 0.00 H new ATOM 8 N PHE A 2 6.622 0.704 0.576 1.00 0.00 N ATOM 9 CA PHE A 2 5.440 1.394 0.148 1.00 0.00 C ATOM 10 C PHE A 2 4.230 0.522 0.399 1.00 0.00 C ATOM 11 O PHE A 2 4.158 -0.606 -0.098 1.00 0.00 O ATOM 12 CB PHE A 2 5.528 1.754 -1.350 1.00 0.00 C ATOM 13 CG PHE A 2 4.334 2.511 -1.869 1.00 0.00 C ATOM 14 CD1 PHE A 2 4.172 3.856 -1.581 1.00 0.00 C ATOM 15 CD2 PHE A 2 3.378 1.879 -2.647 1.00 0.00 C ATOM 16 CE1 PHE A 2 3.081 4.552 -2.054 1.00 0.00 C ATOM 17 CE2 PHE A 2 2.287 2.571 -3.121 1.00 0.00 C ATOM 18 CZ PHE A 2 2.136 3.911 -2.825 1.00 0.00 C ATOM 0 H PHE A 2 6.498 -0.304 0.675 1.00 0.00 H new ATOM 0 HA PHE A 2 5.349 2.320 0.716 1.00 0.00 H new ATOM 0 HB2 PHE A 2 6.425 2.351 -1.518 1.00 0.00 H new ATOM 0 HB3 PHE A 2 5.643 0.837 -1.927 1.00 0.00 H new ATOM 0 HD1 PHE A 2 4.910 4.365 -0.979 1.00 0.00 H new ATOM 0 HD2 PHE A 2 3.490 0.831 -2.884 1.00 0.00 H new ATOM 0 HE1 PHE A 2 2.967 5.600 -1.820 1.00 0.00 H new ATOM 0 HE2 PHE A 2 1.548 2.065 -3.725 1.00 0.00 H new ATOM 0 HZ PHE A 2 1.280 4.455 -3.197 1.00 0.00 H new ATOM 28 N CYS A 3 3.317 1.017 1.184 1.00 0.00 N ATOM 29 CA CYS A 3 2.080 0.332 1.437 1.00 0.00 C ATOM 30 C CYS A 3 0.932 1.155 0.892 1.00 0.00 C ATOM 31 O CYS A 3 0.780 2.339 1.233 1.00 0.00 O ATOM 32 CB CYS A 3 1.896 0.047 2.934 1.00 0.00 C ATOM 33 SG CYS A 3 3.150 -1.074 3.645 1.00 0.00 S ATOM 0 H CYS A 3 3.409 1.910 1.669 1.00 0.00 H new ATOM 0 HA CYS A 3 2.100 -0.632 0.930 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.920 0.992 3.477 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.908 -0.386 3.091 1.00 0.00 H new ATOM 38 N HIS A 4 0.151 0.554 0.042 1.00 0.00 N ATOM 39 CA HIS A 4 -0.961 1.223 -0.590 1.00 0.00 C ATOM 40 C HIS A 4 -2.196 1.058 0.274 1.00 0.00 C ATOM 41 O HIS A 4 -2.500 -0.062 0.726 1.00 0.00 O ATOM 42 CB HIS A 4 -1.198 0.635 -1.996 1.00 0.00 C ATOM 43 CG HIS A 4 -2.317 1.273 -2.772 1.00 0.00 C ATOM 44 ND1 HIS A 4 -3.498 0.633 -3.089 1.00 0.00 N ATOM 45 CD2 HIS A 4 -2.399 2.504 -3.330 1.00 0.00 C ATOM 46 CE1 HIS A 4 -4.244 1.469 -3.819 1.00 0.00 C ATOM 47 NE2 HIS A 4 -3.622 2.627 -3.993 1.00 0.00 N ATOM 0 H HIS A 4 0.264 -0.420 -0.237 1.00 0.00 H new ATOM 0 HA HIS A 4 -0.741 2.285 -0.697 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -0.277 0.728 -2.572 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.406 -0.430 -1.897 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -1.639 3.269 -3.272 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.221 1.233 -4.214 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -3.966 3.439 -4.505 1.00 0.00 H new ATOM 55 N ARG A 5 -2.893 2.145 0.530 1.00 0.00 N ATOM 56 CA ARG A 5 -4.083 2.071 1.328 1.00 0.00 C ATOM 57 C ARG A 5 -5.256 1.613 0.484 1.00 0.00 C ATOM 58 O ARG A 5 -5.933 2.412 -0.185 1.00 0.00 O ATOM 59 CB ARG A 5 -4.387 3.380 2.052 1.00 0.00 C ATOM 60 CG ARG A 5 -5.538 3.263 3.041 1.00 0.00 C ATOM 61 CD ARG A 5 -5.712 4.526 3.856 1.00 0.00 C ATOM 62 NE ARG A 5 -6.731 4.354 4.896 1.00 0.00 N ATOM 63 CZ ARG A 5 -6.818 5.079 6.018 1.00 0.00 C ATOM 64 NH1 ARG A 5 -6.003 6.107 6.219 1.00 0.00 N ATOM 65 NH2 ARG A 5 -7.739 4.784 6.928 1.00 0.00 N ATOM 0 H ARG A 5 -2.653 3.079 0.197 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.908 1.330 2.108 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.494 3.711 2.581 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.625 4.148 1.316 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.460 3.049 2.501 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.358 2.421 3.710 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -4.762 4.798 4.316 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.995 5.349 3.199 1.00 0.00 H new ATOM 0 HE ARG A 5 -7.429 3.624 4.753 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -5.305 6.349 5.516 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -6.075 6.655 7.076 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -8.379 4.006 6.772 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -7.806 5.336 7.783 1.00 0.00 H new ATOM 79 N SER A 6 -5.415 0.339 0.454 1.00 0.00 N ATOM 80 CA SER A 6 -6.475 -0.324 -0.220 1.00 0.00 C ATOM 81 C SER A 6 -6.964 -1.431 0.689 1.00 0.00 C ATOM 82 O SER A 6 -6.567 -1.477 1.865 1.00 0.00 O ATOM 83 CB SER A 6 -5.936 -0.877 -1.541 1.00 0.00 C ATOM 84 OG SER A 6 -4.690 -1.567 -1.349 1.00 0.00 O ATOM 0 H SER A 6 -4.777 -0.304 0.923 1.00 0.00 H new ATOM 0 HA SER A 6 -7.305 0.346 -0.447 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.667 -1.557 -1.978 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.797 -0.061 -2.250 1.00 0.00 H new ATOM 0 HG SER A 6 -3.980 -1.102 -1.838 1.00 0.00 H new ATOM 90 N TYR A 7 -7.815 -2.288 0.209 1.00 0.00 N ATOM 91 CA TYR A 7 -8.224 -3.416 0.992 1.00 0.00 C ATOM 92 C TYR A 7 -8.109 -4.687 0.154 1.00 0.00 C ATOM 93 O TYR A 7 -8.829 -4.849 -0.836 1.00 0.00 O ATOM 94 CB TYR A 7 -9.636 -3.253 1.566 1.00 0.00 C ATOM 95 CG TYR A 7 -10.026 -4.396 2.480 1.00 0.00 C ATOM 96 CD1 TYR A 7 -10.860 -5.408 2.045 1.00 0.00 C ATOM 97 CD2 TYR A 7 -9.526 -4.474 3.771 1.00 0.00 C ATOM 98 CE1 TYR A 7 -11.189 -6.461 2.864 1.00 0.00 C ATOM 99 CE2 TYR A 7 -9.856 -5.523 4.600 1.00 0.00 C ATOM 100 CZ TYR A 7 -10.686 -6.514 4.139 1.00 0.00 C ATOM 101 OH TYR A 7 -11.008 -7.569 4.953 1.00 0.00 O ATOM 0 H TYR A 7 -8.238 -2.229 -0.717 1.00 0.00 H new ATOM 0 HA TYR A 7 -7.557 -3.489 1.851 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -9.694 -2.315 2.118 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -10.352 -3.186 0.747 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -11.261 -5.371 1.043 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -8.867 -3.699 4.133 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -11.841 -7.244 2.505 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -9.464 -5.565 5.606 1.00 0.00 H new ATOM 0 HH TYR A 7 -10.570 -7.457 5.823 1.00 0.00 H new ATOM 111 N PRO A 8 -7.189 -5.586 0.504 1.00 0.00 N ATOM 112 CA PRO A 8 -6.271 -5.418 1.641 1.00 0.00 C ATOM 113 C PRO A 8 -5.137 -4.419 1.318 1.00 0.00 C ATOM 114 O PRO A 8 -4.850 -4.151 0.136 1.00 0.00 O ATOM 115 CB PRO A 8 -5.687 -6.837 1.836 1.00 0.00 C ATOM 116 CG PRO A 8 -6.485 -7.726 0.937 1.00 0.00 C ATOM 117 CD PRO A 8 -6.953 -6.853 -0.179 1.00 0.00 C ATOM 0 HA PRO A 8 -6.773 -5.021 2.523 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.629 -6.865 1.576 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -5.769 -7.155 2.875 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.878 -8.550 0.562 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.328 -8.167 1.469 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.204 -6.759 -0.965 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.859 -7.239 -0.647 1.00 0.00 H new ATOM 125 N PRO A 9 -4.545 -3.781 2.346 1.00 0.00 N ATOM 126 CA PRO A 9 -3.401 -2.902 2.146 1.00 0.00 C ATOM 127 C PRO A 9 -2.201 -3.714 1.676 1.00 0.00 C ATOM 128 O PRO A 9 -1.744 -4.635 2.371 1.00 0.00 O ATOM 129 CB PRO A 9 -3.146 -2.291 3.534 1.00 0.00 C ATOM 130 CG PRO A 9 -3.808 -3.216 4.495 1.00 0.00 C ATOM 131 CD PRO A 9 -4.960 -3.840 3.761 1.00 0.00 C ATOM 0 HA PRO A 9 -3.575 -2.137 1.389 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.078 -2.209 3.738 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.562 -1.286 3.604 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.111 -3.978 4.843 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.156 -2.676 5.376 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.133 -4.866 4.085 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.887 -3.292 3.930 1.00 0.00 H new ATOM 139 N GLU A 10 -1.736 -3.421 0.499 1.00 0.00 N ATOM 140 CA GLU A 10 -0.654 -4.165 -0.066 1.00 0.00 C ATOM 141 C GLU A 10 0.646 -3.411 0.143 1.00 0.00 C ATOM 142 O GLU A 10 0.689 -2.178 0.007 1.00 0.00 O ATOM 143 CB GLU A 10 -0.914 -4.427 -1.556 1.00 0.00 C ATOM 144 CG GLU A 10 0.038 -5.435 -2.176 1.00 0.00 C ATOM 145 CD GLU A 10 -0.030 -6.771 -1.474 1.00 0.00 C ATOM 146 OE1 GLU A 10 0.769 -7.016 -0.553 1.00 0.00 O ATOM 147 OE2 GLU A 10 -0.893 -7.599 -1.815 1.00 0.00 O ATOM 0 H GLU A 10 -2.092 -2.668 -0.090 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.575 -5.131 0.433 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.937 -4.783 -1.680 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.836 -3.486 -2.100 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.205 -5.565 -3.231 1.00 0.00 H new ATOM 0 HG3 GLU A 10 1.057 -5.050 -2.129 1.00 0.00 H new ATOM 154 N CYS A 11 1.671 -4.129 0.503 1.00 0.00 N ATOM 155 CA CYS A 11 2.967 -3.559 0.747 1.00 0.00 C ATOM 156 C CYS A 11 3.999 -4.158 -0.199 1.00 0.00 C ATOM 157 O CYS A 11 3.881 -5.325 -0.621 1.00 0.00 O ATOM 158 CB CYS A 11 3.379 -3.764 2.209 1.00 0.00 C ATOM 159 SG CYS A 11 2.312 -2.919 3.435 1.00 0.00 S ATOM 0 H CYS A 11 1.631 -5.139 0.637 1.00 0.00 H new ATOM 0 HA CYS A 11 2.915 -2.487 0.558 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.380 -4.832 2.425 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.403 -3.412 2.336 1.00 0.00 H new ATOM 164 N TRP A 12 4.959 -3.354 -0.574 1.00 0.00 N ATOM 165 CA TRP A 12 6.026 -3.761 -1.459 1.00 0.00 C ATOM 166 C TRP A 12 7.352 -3.663 -0.726 1.00 0.00 C ATOM 167 O TRP A 12 7.522 -2.758 0.085 1.00 0.00 O ATOM 168 CB TRP A 12 6.055 -2.873 -2.712 1.00 0.00 C ATOM 169 CG TRP A 12 4.924 -3.112 -3.666 1.00 0.00 C ATOM 170 CD1 TRP A 12 4.964 -3.882 -4.785 1.00 0.00 C ATOM 171 CD2 TRP A 12 3.589 -2.584 -3.591 1.00 0.00 C ATOM 172 NE1 TRP A 12 3.741 -3.874 -5.408 1.00 0.00 N ATOM 173 CE2 TRP A 12 2.883 -3.083 -4.697 1.00 0.00 C ATOM 174 CE3 TRP A 12 2.928 -1.745 -2.702 1.00 0.00 C ATOM 175 CZ2 TRP A 12 1.547 -2.768 -4.931 1.00 0.00 C ATOM 176 CZ3 TRP A 12 1.610 -1.433 -2.935 1.00 0.00 C ATOM 177 CH2 TRP A 12 0.931 -1.944 -4.040 1.00 0.00 C ATOM 0 H TRP A 12 5.025 -2.383 -0.270 1.00 0.00 H new ATOM 0 HA TRP A 12 5.855 -4.791 -1.771 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.039 -1.828 -2.402 1.00 0.00 H new ATOM 0 HB3 TRP A 12 6.997 -3.035 -3.236 1.00 0.00 H new ATOM 0 HD1 TRP A 12 5.832 -4.422 -5.134 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.510 -4.378 -6.264 1.00 0.00 H new ATOM 0 HE3 TRP A 12 3.442 -1.344 -1.841 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 1.020 -3.163 -5.787 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 1.091 -0.780 -2.249 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -0.105 -1.681 -4.192 1.00 0.00 H new ATOM 188 N PRO A 13 8.331 -4.562 -1.027 1.00 0.00 N ATOM 189 CA PRO A 13 9.665 -4.564 -0.367 1.00 0.00 C ATOM 190 C PRO A 13 10.385 -3.217 -0.499 1.00 0.00 C ATOM 191 O PRO A 13 11.253 -2.875 0.318 1.00 0.00 O ATOM 192 CB PRO A 13 10.441 -5.643 -1.127 1.00 0.00 C ATOM 193 CG PRO A 13 9.398 -6.534 -1.702 1.00 0.00 C ATOM 194 CD PRO A 13 8.216 -5.658 -2.013 1.00 0.00 C ATOM 0 HA PRO A 13 9.581 -4.747 0.704 1.00 0.00 H new ATOM 0 HB2 PRO A 13 11.062 -5.206 -1.909 1.00 0.00 H new ATOM 0 HB3 PRO A 13 11.107 -6.193 -0.462 1.00 0.00 H new ATOM 0 HG2 PRO A 13 9.763 -7.028 -2.602 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.125 -7.318 -0.996 1.00 0.00 H new ATOM 0 HD2 PRO A 13 8.252 -5.283 -3.036 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.276 -6.199 -1.905 1.00 0.00 H new ATOM 202 N ASN A 14 9.976 -2.457 -1.510 1.00 0.00 N ATOM 203 CA ASN A 14 10.495 -1.121 -1.818 1.00 0.00 C ATOM 204 C ASN A 14 10.265 -0.165 -0.645 1.00 0.00 C ATOM 205 O ASN A 14 11.004 0.805 -0.464 1.00 0.00 O ATOM 206 CB ASN A 14 9.758 -0.534 -3.039 1.00 0.00 C ATOM 207 CG ASN A 14 9.701 -1.467 -4.231 1.00 0.00 C ATOM 208 OD1 ASN A 14 8.766 -2.256 -4.359 1.00 0.00 O ATOM 209 ND2 ASN A 14 10.652 -1.376 -5.108 1.00 0.00 N ATOM 0 H ASN A 14 9.251 -2.760 -2.161 1.00 0.00 H new ATOM 0 HA ASN A 14 11.562 -1.223 -2.019 1.00 0.00 H new ATOM 0 HB2 ASN A 14 8.741 -0.273 -2.746 1.00 0.00 H new ATOM 0 HB3 ASN A 14 10.251 0.391 -3.338 1.00 0.00 H new ATOM 0 HD21 ASN A 14 10.640 -1.970 -5.937 1.00 0.00 H new ATOM 0 HD22 ASN A 14 11.412 -0.710 -4.969 1.00 0.00 H new