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 Single : A 1 GLY N :NH3+ -137:sc= 0.0181 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0949 USER MOD Single : A 5 ASN : amide:sc= -1.75! C(o=-1.7!,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.522 -14.966 5.823 1.00 0.00 N ATOM 2 CA GLY A 1 4.766 -15.219 5.088 1.00 0.00 C ATOM 3 C GLY A 1 5.572 -13.936 4.980 1.00 0.00 C ATOM 4 O GLY A 1 5.659 -13.168 5.941 1.00 0.00 O ATOM 0 H1 GLY A 1 3.352 -15.741 6.496 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.602 -14.068 6.342 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.728 -14.909 5.153 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.351 -15.984 5.598 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.539 -15.601 4.093 1.00 0.00 H new ATOM 10 N CYS A 2 6.147 -13.669 3.809 1.00 0.00 N ATOM 11 CA CYS A 2 6.637 -12.348 3.436 1.00 0.00 C ATOM 12 C CYS A 2 6.558 -12.187 1.924 1.00 0.00 C ATOM 13 O CYS A 2 5.948 -11.242 1.448 1.00 0.00 O ATOM 14 CB CYS A 2 8.066 -12.135 3.946 1.00 0.00 C ATOM 15 SG CYS A 2 8.700 -10.458 3.696 1.00 0.00 S ATOM 0 H CYS A 2 6.286 -14.374 3.085 1.00 0.00 H new ATOM 0 HA CYS A 2 6.010 -11.587 3.901 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.099 -12.369 5.010 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.728 -12.840 3.444 1.00 0.00 H new ATOM 20 N CYS A 3 7.149 -13.109 1.161 1.00 0.00 N ATOM 21 CA CYS A 3 7.121 -13.153 -0.302 1.00 0.00 C ATOM 22 C CYS A 3 5.685 -13.239 -0.843 1.00 0.00 C ATOM 23 O CYS A 3 5.403 -12.774 -1.946 1.00 0.00 O ATOM 24 CB CYS A 3 7.924 -14.399 -0.665 1.00 0.00 C ATOM 25 SG CYS A 3 8.186 -14.743 -2.405 1.00 0.00 S ATOM 0 H CYS A 3 7.683 -13.879 1.564 1.00 0.00 H new ATOM 0 HA CYS A 3 7.539 -12.248 -0.742 1.00 0.00 H new ATOM 0 HB2 CYS A 3 8.901 -14.319 -0.188 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.423 -15.261 -0.224 1.00 0.00 H new ATOM 30 N SER A 4 4.772 -13.813 -0.058 1.00 0.00 N ATOM 31 CA SER A 4 3.344 -13.914 -0.323 1.00 0.00 C ATOM 32 C SER A 4 2.590 -12.594 -0.187 1.00 0.00 C ATOM 33 O SER A 4 1.471 -12.457 -0.678 1.00 0.00 O ATOM 34 CB SER A 4 2.768 -14.920 0.678 1.00 0.00 C ATOM 35 OG SER A 4 3.351 -14.751 1.970 1.00 0.00 O ATOM 0 H SER A 4 5.029 -14.244 0.830 1.00 0.00 H new ATOM 0 HA SER A 4 3.220 -14.225 -1.360 1.00 0.00 H new ATOM 0 HB2 SER A 4 1.687 -14.794 0.744 1.00 0.00 H new ATOM 0 HB3 SER A 4 2.949 -15.935 0.324 1.00 0.00 H new ATOM 0 HG SER A 4 2.965 -15.404 2.591 1.00 0.00 H new ATOM 41 N ASN A 5 3.178 -11.651 0.530 1.00 0.00 N ATOM 42 CA ASN A 5 2.671 -10.317 0.804 1.00 0.00 C ATOM 43 C ASN A 5 3.490 -9.344 -0.052 1.00 0.00 C ATOM 44 O ASN A 5 4.598 -9.697 -0.456 1.00 0.00 O ATOM 45 CB ASN A 5 2.847 -10.092 2.314 1.00 0.00 C ATOM 46 CG ASN A 5 2.285 -8.776 2.806 1.00 0.00 C ATOM 47 OD1 ASN A 5 2.962 -7.754 2.792 1.00 0.00 O ATOM 48 ND2 ASN A 5 1.042 -8.751 3.255 1.00 0.00 N ATOM 0 H ASN A 5 4.086 -11.809 0.967 1.00 0.00 H new ATOM 0 HA ASN A 5 1.620 -10.173 0.556 1.00 0.00 H new ATOM 0 HB2 ASN A 5 2.363 -10.907 2.852 1.00 0.00 H new ATOM 0 HB3 ASN A 5 3.909 -10.136 2.557 1.00 0.00 H new ATOM 0 HD21 ASN A 5 0.639 -7.877 3.593 1.00 0.00 H new ATOM 0 HD22 ASN A 5 0.485 -9.606 3.263 1.00 0.00 H new ATOM 55 N PRO A 6 3.028 -8.127 -0.365 1.00 0.00 N ATOM 56 CA PRO A 6 3.840 -7.164 -1.105 1.00 0.00 C ATOM 57 C PRO A 6 4.903 -6.519 -0.197 1.00 0.00 C ATOM 58 O PRO A 6 4.883 -5.302 0.015 1.00 0.00 O ATOM 59 CB PRO A 6 2.818 -6.179 -1.687 1.00 0.00 C ATOM 60 CG PRO A 6 1.691 -6.187 -0.660 1.00 0.00 C ATOM 61 CD PRO A 6 1.664 -7.646 -0.211 1.00 0.00 C ATOM 0 HA PRO A 6 4.432 -7.612 -1.903 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.244 -5.183 -1.808 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.468 -6.497 -2.669 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.894 -5.511 0.170 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.741 -5.879 -1.097 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.332 -7.732 0.824 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.971 -8.230 -0.817 1.00 0.00 H new ATOM 69 N ARG A 7 5.821 -7.294 0.398 1.00 0.00 N ATOM 70 CA ARG A 7 6.883 -6.757 1.238 1.00 0.00 C ATOM 71 C ARG A 7 8.220 -7.487 1.095 1.00 0.00 C ATOM 72 O ARG A 7 9.146 -7.122 1.822 1.00 0.00 O ATOM 73 CB ARG A 7 6.375 -6.734 2.691 1.00 0.00 C ATOM 74 CG ARG A 7 6.979 -5.563 3.477 1.00 0.00 C ATOM 75 CD ARG A 7 6.207 -5.325 4.782 1.00 0.00 C ATOM 76 NE ARG A 7 6.582 -4.073 5.465 1.00 0.00 N ATOM 77 CZ ARG A 7 6.155 -2.840 5.146 1.00 0.00 C ATOM 78 NH1 ARG A 7 5.434 -2.625 4.051 1.00 0.00 N ATOM 79 NH2 ARG A 7 6.423 -1.806 5.934 1.00 0.00 N ATOM 0 H ARG A 7 5.842 -8.310 0.306 1.00 0.00 H new ATOM 0 HA ARG A 7 7.109 -5.744 0.904 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.288 -6.656 2.697 1.00 0.00 H new ATOM 0 HB3 ARG A 7 6.629 -7.673 3.182 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.025 -5.771 3.701 1.00 0.00 H new ATOM 0 HG3 ARG A 7 6.957 -4.660 2.867 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.139 -5.306 4.565 1.00 0.00 H new ATOM 0 HD3 ARG A 7 6.380 -6.164 5.456 1.00 0.00 H new ATOM 0 HE ARG A 7 7.225 -4.150 6.253 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.196 -3.403 3.436 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.119 -1.682 3.825 1.00 0.00 H new ATOM 0 HH21 ARG A 7 6.958 -1.943 6.791 1.00 0.00 H new ATOM 0 HH22 ARG A 7 6.094 -0.874 5.682 1.00 0.00 H new ATOM 93 N CYS A 8 8.378 -8.472 0.206 1.00 0.00 N ATOM 94 CA CYS A 8 9.611 -9.257 0.087 1.00 0.00 C ATOM 95 C CYS A 8 10.064 -9.442 -1.359 1.00 0.00 C ATOM 96 O CYS A 8 10.967 -10.241 -1.634 1.00 0.00 O ATOM 97 CB CYS A 8 9.427 -10.610 0.775 1.00 0.00 C ATOM 98 SG CYS A 8 10.226 -10.733 2.385 1.00 0.00 S ATOM 0 H CYS A 8 7.651 -8.749 -0.454 1.00 0.00 H new ATOM 0 HA CYS A 8 10.403 -8.696 0.583 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.361 -10.802 0.895 1.00 0.00 H new ATOM 0 HB3 CYS A 8 9.821 -11.392 0.126 1.00 0.00 H new ATOM 103 N ALA A 9 9.514 -8.650 -2.277 1.00 0.00 N ATOM 104 CA ALA A 9 9.787 -8.745 -3.706 1.00 0.00 C ATOM 105 C ALA A 9 11.248 -8.408 -4.053 1.00 0.00 C ATOM 106 O ALA A 9 11.623 -8.375 -5.226 1.00 0.00 O ATOM 107 CB ALA A 9 8.852 -7.810 -4.476 1.00 0.00 C ATOM 0 H ALA A 9 8.853 -7.910 -2.042 1.00 0.00 H new ATOM 0 HA ALA A 9 9.612 -9.781 -3.997 1.00 0.00 H new ATOM 0 HB1 ALA A 9 9.060 -7.885 -5.543 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.817 -8.095 -4.288 1.00 0.00 H new ATOM 0 HB3 ALA A 9 9.012 -6.783 -4.146 1.00 0.00 H new ATOM 113 N TRP A 10 12.092 -8.135 -3.052 1.00 0.00 N ATOM 114 CA TRP A 10 13.518 -8.025 -3.168 1.00 0.00 C ATOM 115 C TRP A 10 14.096 -9.294 -3.791 1.00 0.00 C ATOM 116 O TRP A 10 15.077 -9.174 -4.522 1.00 0.00 O ATOM 117 CB TRP A 10 14.106 -7.853 -1.762 1.00 0.00 C ATOM 118 CG TRP A 10 13.949 -6.552 -1.050 1.00 0.00 C ATOM 119 CD1 TRP A 10 12.937 -5.674 -1.183 1.00 0.00 C ATOM 120 CD2 TRP A 10 14.826 -5.991 -0.032 1.00 0.00 C ATOM 121 NE1 TRP A 10 13.145 -4.600 -0.345 1.00 0.00 N ATOM 122 CE2 TRP A 10 14.296 -4.741 0.395 1.00 0.00 C ATOM 123 CE3 TRP A 10 15.991 -6.449 0.605 1.00 0.00 C ATOM 124 CZ2 TRP A 10 14.900 -3.972 1.401 1.00 0.00 C ATOM 125 CZ3 TRP A 10 16.619 -5.682 1.605 1.00 0.00 C ATOM 126 CH2 TRP A 10 16.078 -4.446 2.002 1.00 0.00 C ATOM 0 H TRP A 10 11.765 -7.980 -2.098 1.00 0.00 H new ATOM 0 HA TRP A 10 13.767 -7.172 -3.800 1.00 0.00 H new ATOM 0 HB2 TRP A 10 13.669 -8.625 -1.129 1.00 0.00 H new ATOM 0 HB3 TRP A 10 15.174 -8.062 -1.828 1.00 0.00 H new ATOM 0 HD1 TRP A 10 12.092 -5.793 -1.845 1.00 0.00 H new ATOM 0 HE1 TRP A 10 12.520 -3.796 -0.281 1.00 0.00 H new ATOM 0 HE3 TRP A 10 16.411 -7.403 0.324 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 14.467 -3.032 1.708 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 17.523 -6.046 2.071 1.00 0.00 H new ATOM 0 HH2 TRP A 10 16.567 -3.862 2.768 1.00 0.00 H new ATOM 137 N ARG A 11 13.558 -10.483 -3.459 1.00 0.00 N ATOM 138 CA ARG A 11 14.057 -11.816 -3.854 1.00 0.00 C ATOM 139 C ARG A 11 13.336 -12.967 -3.145 1.00 0.00 C ATOM 140 O ARG A 11 13.930 -14.038 -2.998 1.00 0.00 O ATOM 141 CB ARG A 11 15.593 -11.948 -3.669 1.00 0.00 C ATOM 142 CG ARG A 11 16.077 -11.637 -2.234 1.00 0.00 C ATOM 143 CD ARG A 11 17.441 -10.937 -2.211 1.00 0.00 C ATOM 144 NE ARG A 11 17.406 -9.648 -2.921 1.00 0.00 N ATOM 145 CZ ARG A 11 18.458 -8.898 -3.255 1.00 0.00 C ATOM 146 NH1 ARG A 11 19.683 -9.228 -2.855 1.00 0.00 N ATOM 147 NH2 ARG A 11 18.252 -7.824 -4.011 1.00 0.00 N ATOM 0 H ARG A 11 12.721 -10.544 -2.879 1.00 0.00 H new ATOM 0 HA ARG A 11 13.831 -11.899 -4.917 1.00 0.00 H new ATOM 0 HB2 ARG A 11 15.896 -12.961 -3.933 1.00 0.00 H new ATOM 0 HB3 ARG A 11 16.093 -11.274 -4.365 1.00 0.00 H new ATOM 0 HG2 ARG A 11 15.341 -11.007 -1.735 1.00 0.00 H new ATOM 0 HG3 ARG A 11 16.139 -12.565 -1.666 1.00 0.00 H new ATOM 0 HD2 ARG A 11 17.749 -10.775 -1.178 1.00 0.00 H new ATOM 0 HD3 ARG A 11 18.189 -11.584 -2.669 1.00 0.00 H new ATOM 0 HE ARG A 11 16.487 -9.293 -3.184 1.00 0.00 H new ATOM 0 HH11 ARG A 11 19.826 -10.063 -2.286 1.00 0.00 H new ATOM 0 HH12 ARG A 11 20.479 -8.646 -3.117 1.00 0.00 H new ATOM 0 HH21 ARG A 11 17.308 -7.592 -4.320 1.00 0.00 H new ATOM 0 HH22 ARG A 11 19.038 -7.232 -4.282 1.00 0.00 H new ATOM 161 N CYS A 12 12.105 -12.779 -2.672 1.00 0.00 N ATOM 162 CA CYS A 12 11.352 -13.723 -1.840 1.00 0.00 C ATOM 163 C CYS A 12 11.932 -13.831 -0.428 1.00 0.00 C ATOM 164 O CYS A 12 11.205 -13.737 0.557 1.00 0.00 O ATOM 165 CB CYS A 12 11.226 -15.091 -2.543 1.00 0.00 C ATOM 166 SG CYS A 12 9.721 -16.063 -2.280 1.00 0.00 S ATOM 0 H CYS A 12 11.579 -11.927 -2.866 1.00 0.00 H new ATOM 0 HA CYS A 12 10.342 -13.333 -1.715 1.00 0.00 H new ATOM 0 HB2 CYS A 12 11.329 -14.923 -3.615 1.00 0.00 H new ATOM 0 HB3 CYS A 12 12.074 -15.702 -2.233 1.00 0.00 H new HETATM 171 N NH2 A 13 13.237 -13.996 -0.285 1.00 0.00 N TER 174 NH2 A 13