USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 124 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 Set 1.1: A 3 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLU N :NH3+ 142:sc= 0.00768 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.0345 X(o=-0.035,f=-0.22) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -3.209 -5.155 7.214 1.00 1.00 N ATOM 2 CA GLU A 1 -1.849 -4.839 7.735 1.00 1.00 C ATOM 3 C GLU A 1 -1.843 -3.416 8.282 1.00 1.00 C ATOM 4 O GLU A 1 -2.346 -2.492 7.643 1.00 1.00 O ATOM 5 CB GLU A 1 -0.827 -4.971 6.597 1.00 1.00 C ATOM 6 CG GLU A 1 0.593 -4.769 7.139 1.00 1.00 C ATOM 7 CD GLU A 1 0.986 -5.943 8.029 1.00 1.00 C ATOM 8 OE1 GLU A 1 0.242 -6.910 8.070 1.00 1.00 O ATOM 9 OE2 GLU A 1 2.029 -5.862 8.658 1.00 1.00 O ATOM 0 H1 GLU A 1 -3.125 -5.727 6.349 1.00 1.00 H new ATOM 0 H2 GLU A 1 -3.740 -5.688 7.932 1.00 1.00 H new ATOM 0 H3 GLU A 1 -3.712 -4.271 6.997 1.00 1.00 H new ATOM 0 HA GLU A 1 -1.584 -5.532 8.533 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -0.912 -5.954 6.134 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -1.037 -4.234 5.822 1.00 1.00 H new ATOM 0 HG2 GLU A 1 1.297 -4.678 6.312 1.00 1.00 H new ATOM 0 HG3 GLU A 1 0.646 -3.839 7.706 1.00 1.00 H new ATOM 18 N LEU A 2 -1.261 -3.244 9.465 1.00 1.00 N ATOM 19 CA LEU A 2 -1.185 -1.927 10.083 1.00 1.00 C ATOM 20 C LEU A 2 -0.280 -1.017 9.263 1.00 1.00 C ATOM 21 O LEU A 2 -0.585 0.156 9.052 1.00 1.00 O ATOM 22 CB LEU A 2 -0.633 -2.047 11.508 1.00 1.00 C ATOM 23 CG LEU A 2 -1.659 -2.743 12.415 1.00 1.00 C ATOM 24 CD1 LEU A 2 -0.985 -3.100 13.746 1.00 1.00 C ATOM 25 CD2 LEU A 2 -2.869 -1.820 12.678 1.00 1.00 C ATOM 0 H LEU A 2 -0.838 -3.995 10.011 1.00 1.00 H new ATOM 0 HA LEU A 2 -2.187 -1.500 10.120 1.00 1.00 H new ATOM 0 HB2 LEU A 2 0.299 -2.613 11.499 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -0.401 -1.057 11.901 1.00 1.00 H new ATOM 0 HG LEU A 2 -2.017 -3.646 11.921 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -1.705 -3.595 14.397 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -0.144 -3.769 13.560 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -0.626 -2.190 14.227 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -3.584 -2.332 13.322 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -2.530 -0.906 13.166 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -3.348 -1.570 11.732 1.00 1.00 H new ATOM 37 N TYR A 3 0.835 -1.574 8.793 1.00 1.00 N ATOM 38 CA TYR A 3 1.784 -0.813 7.984 1.00 1.00 C ATOM 39 C TYR A 3 1.430 -0.937 6.507 1.00 1.00 C ATOM 40 O TYR A 3 1.340 -2.042 5.971 1.00 1.00 O ATOM 41 CB TYR A 3 3.200 -1.342 8.213 1.00 1.00 C ATOM 42 CG TYR A 3 4.183 -0.523 7.408 1.00 1.00 C ATOM 43 CD1 TYR A 3 4.502 -0.904 6.100 1.00 1.00 C ATOM 44 CD2 TYR A 3 4.777 0.612 7.973 1.00 1.00 C ATOM 45 CE1 TYR A 3 5.413 -0.147 5.354 1.00 1.00 C ATOM 46 CE2 TYR A 3 5.688 1.369 7.227 1.00 1.00 C ATOM 47 CZ TYR A 3 6.006 0.990 5.917 1.00 1.00 C ATOM 48 OH TYR A 3 6.904 1.735 5.180 1.00 1.00 O ATOM 0 H TYR A 3 1.102 -2.545 8.958 1.00 1.00 H new ATOM 0 HA TYR A 3 1.735 0.236 8.278 1.00 1.00 H new ATOM 0 HB2 TYR A 3 3.451 -1.292 9.273 1.00 1.00 H new ATOM 0 HB3 TYR A 3 3.259 -2.390 7.921 1.00 1.00 H new ATOM 0 HD1 TYR A 3 4.046 -1.782 5.666 1.00 1.00 H new ATOM 0 HD2 TYR A 3 4.532 0.903 8.984 1.00 1.00 H new ATOM 0 HE1 TYR A 3 5.659 -0.440 4.344 1.00 1.00 H new ATOM 0 HE2 TYR A 3 6.146 2.245 7.662 1.00 1.00 H new ATOM 0 HH TYR A 3 7.221 2.490 5.718 1.00 1.00 H new ATOM 58 N GLU A 4 1.236 0.203 5.847 1.00 1.00 N ATOM 59 CA GLU A 4 0.894 0.212 4.426 1.00 1.00 C ATOM 60 C GLU A 4 2.165 0.294 3.587 1.00 1.00 C ATOM 61 O GLU A 4 3.030 1.130 3.845 1.00 1.00 O ATOM 62 CB GLU A 4 -0.002 1.413 4.114 1.00 1.00 C ATOM 63 CG GLU A 4 -1.299 1.324 4.932 1.00 1.00 C ATOM 64 CD GLU A 4 -1.066 1.842 6.350 1.00 1.00 C ATOM 65 OE1 GLU A 4 0.070 2.154 6.667 1.00 1.00 O ATOM 66 OE2 GLU A 4 -2.028 1.919 7.096 1.00 1.00 O ATOM 0 H GLU A 4 1.309 1.128 6.271 1.00 1.00 H new ATOM 0 HA GLU A 4 0.361 -0.708 4.185 1.00 1.00 H new ATOM 0 HB2 GLU A 4 0.523 2.340 4.347 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -0.234 1.438 3.049 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -2.083 1.907 4.449 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -1.645 0.291 4.967 1.00 1.00 H new ATOM 73 N ASN A 5 2.287 -0.582 2.589 1.00 1.00 N ATOM 74 CA ASN A 5 3.480 -0.591 1.737 1.00 1.00 C ATOM 75 C ASN A 5 3.267 0.232 0.464 1.00 1.00 C ATOM 76 O ASN A 5 2.334 1.028 0.370 1.00 1.00 O ATOM 77 CB ASN A 5 3.848 -2.026 1.375 1.00 1.00 C ATOM 78 CG ASN A 5 4.194 -2.809 2.638 1.00 1.00 C ATOM 79 OD1 ASN A 5 3.388 -3.609 3.112 1.00 1.00 O ATOM 80 ND2 ASN A 5 5.354 -2.631 3.208 1.00 1.00 N ATOM 0 H ASN A 5 1.587 -1.285 2.352 1.00 1.00 H new ATOM 0 HA ASN A 5 4.297 -0.135 2.297 1.00 1.00 H new ATOM 0 HB2 ASN A 5 3.017 -2.504 0.857 1.00 1.00 H new ATOM 0 HB3 ASN A 5 4.696 -2.031 0.690 1.00 1.00 H new ATOM 0 HD21 ASN A 5 5.595 -3.156 4.049 1.00 1.00 H new ATOM 0 HD22 ASN A 5 6.020 -1.967 2.813 1.00 1.00 H new ATOM 87 N LYS A 6 4.180 0.064 -0.491 1.00 1.00 N ATOM 88 CA LYS A 6 4.144 0.819 -1.753 1.00 1.00 C ATOM 89 C LYS A 6 3.542 0.038 -2.944 1.00 1.00 C ATOM 90 O LYS A 6 2.943 0.654 -3.810 1.00 1.00 O ATOM 91 CB LYS A 6 5.582 1.260 -2.104 1.00 1.00 C ATOM 92 CG LYS A 6 5.927 2.578 -1.396 1.00 1.00 C ATOM 93 CD LYS A 6 5.708 2.430 0.113 1.00 1.00 C ATOM 94 CE LYS A 6 6.374 3.597 0.844 1.00 1.00 C ATOM 95 NZ LYS A 6 5.863 3.662 2.243 1.00 1.00 N ATOM 0 H LYS A 6 4.959 -0.590 -0.419 1.00 1.00 H new ATOM 0 HA LYS A 6 3.485 1.672 -1.591 1.00 1.00 H new ATOM 0 HB2 LYS A 6 6.289 0.485 -1.808 1.00 1.00 H new ATOM 0 HB3 LYS A 6 5.678 1.384 -3.183 1.00 1.00 H new ATOM 0 HG2 LYS A 6 6.963 2.849 -1.597 1.00 1.00 H new ATOM 0 HG3 LYS A 6 5.305 3.384 -1.786 1.00 1.00 H new ATOM 0 HD2 LYS A 6 4.641 2.409 0.336 1.00 1.00 H new ATOM 0 HD3 LYS A 6 6.125 1.485 0.460 1.00 1.00 H new ATOM 0 HE2 LYS A 6 7.456 3.469 0.846 1.00 1.00 H new ATOM 0 HE3 LYS A 6 6.165 4.532 0.325 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 6.315 4.455 2.741 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 4.833 3.803 2.230 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 6.084 2.773 2.735 1.00 1.00 H new ATOM 109 N PRO A 7 3.728 -1.258 -3.047 1.00 1.00 N ATOM 110 CA PRO A 7 3.238 -2.088 -4.185 1.00 1.00 C ATOM 111 C PRO A 7 2.009 -2.923 -3.840 1.00 1.00 C ATOM 112 O PRO A 7 1.352 -3.484 -4.717 1.00 1.00 O ATOM 113 CB PRO A 7 4.433 -2.976 -4.394 1.00 1.00 C ATOM 114 CG PRO A 7 4.878 -3.301 -2.991 1.00 1.00 C ATOM 115 CD PRO A 7 4.416 -2.119 -2.104 1.00 1.00 C ATOM 0 HA PRO A 7 2.917 -1.500 -5.045 1.00 1.00 H new ATOM 0 HB2 PRO A 7 4.172 -3.876 -4.951 1.00 1.00 H new ATOM 0 HB3 PRO A 7 5.217 -2.469 -4.957 1.00 1.00 H new ATOM 0 HG2 PRO A 7 4.437 -4.238 -2.651 1.00 1.00 H new ATOM 0 HG3 PRO A 7 5.960 -3.422 -2.945 1.00 1.00 H new ATOM 0 HD2 PRO A 7 3.756 -2.449 -1.302 1.00 1.00 H new ATOM 0 HD3 PRO A 7 5.259 -1.612 -1.634 1.00 1.00 H new ATOM 123 N ARG A 8 1.687 -2.942 -2.560 1.00 1.00 N ATOM 124 CA ARG A 8 0.517 -3.633 -2.047 1.00 1.00 C ATOM 125 C ARG A 8 -0.475 -2.544 -1.738 1.00 1.00 C ATOM 126 O ARG A 8 -1.686 -2.685 -1.914 1.00 1.00 O ATOM 127 CB ARG A 8 0.910 -4.412 -0.779 1.00 1.00 C ATOM 128 CG ARG A 8 -0.270 -4.589 0.183 1.00 1.00 C ATOM 129 CD ARG A 8 0.193 -5.377 1.402 1.00 1.00 C ATOM 130 NE ARG A 8 0.562 -6.735 1.020 1.00 1.00 N ATOM 131 CZ ARG A 8 -0.366 -7.648 0.750 1.00 1.00 C ATOM 132 NH1 ARG A 8 -1.630 -7.339 0.844 1.00 1.00 N ATOM 133 NH2 ARG A 8 -0.013 -8.853 0.396 1.00 1.00 N ATOM 0 H ARG A 8 2.236 -2.473 -1.839 1.00 1.00 H new ATOM 0 HA ARG A 8 0.099 -4.354 -2.750 1.00 1.00 H new ATOM 0 HB2 ARG A 8 1.296 -5.391 -1.062 1.00 1.00 H new ATOM 0 HB3 ARG A 8 1.717 -3.887 -0.268 1.00 1.00 H new ATOM 0 HG2 ARG A 8 -0.655 -3.616 0.488 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -1.086 -5.113 -0.315 1.00 1.00 H new ATOM 0 HD2 ARG A 8 1.045 -4.878 1.863 1.00 1.00 H new ATOM 0 HD3 ARG A 8 -0.601 -5.405 2.148 1.00 1.00 H new ATOM 0 HE ARG A 8 1.548 -6.989 0.959 1.00 1.00 H new ATOM 0 HH11 ARG A 8 -1.905 -6.398 1.124 1.00 1.00 H new ATOM 0 HH12 ARG A 8 -2.343 -8.039 0.637 1.00 1.00 H new ATOM 0 HH21 ARG A 8 0.975 -9.095 0.326 1.00 1.00 H new ATOM 0 HH22 ARG A 8 -0.725 -9.553 0.189 1.00 1.00 H new ATOM 147 N ARG A 9 0.098 -1.431 -1.281 1.00 1.00 N ATOM 148 CA ARG A 9 -0.655 -0.243 -0.937 1.00 1.00 C ATOM 149 C ARG A 9 -0.209 0.960 -1.798 1.00 1.00 C ATOM 150 O ARG A 9 0.040 2.049 -1.280 1.00 1.00 O ATOM 151 CB ARG A 9 -0.449 0.039 0.565 1.00 1.00 C ATOM 152 CG ARG A 9 -1.519 -0.670 1.412 1.00 1.00 C ATOM 153 CD ARG A 9 -2.853 0.082 1.359 1.00 1.00 C ATOM 154 NE ARG A 9 -2.850 1.220 2.270 1.00 1.00 N ATOM 155 CZ ARG A 9 -3.980 1.860 2.559 1.00 1.00 C ATOM 156 NH1 ARG A 9 -5.107 1.450 2.044 1.00 1.00 N ATOM 157 NH2 ARG A 9 -3.965 2.894 3.355 1.00 1.00 N ATOM 0 H ARG A 9 1.104 -1.336 -1.141 1.00 1.00 H new ATOM 0 HA ARG A 9 -1.714 -0.402 -1.138 1.00 1.00 H new ATOM 0 HB2 ARG A 9 0.542 -0.298 0.869 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -0.490 1.113 0.746 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -1.658 -1.689 1.050 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -1.180 -0.743 2.445 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -3.040 0.427 0.342 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -3.666 -0.595 1.620 1.00 1.00 H new ATOM 0 HE ARG A 9 -1.973 1.529 2.690 1.00 1.00 H new ATOM 0 HH11 ARG A 9 -5.119 0.641 1.422 1.00 1.00 H new ATOM 0 HH12 ARG A 9 -5.975 1.938 2.263 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -3.085 3.214 3.758 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -4.834 3.382 3.574 1.00 1.00 H new ATOM 171 N PRO A 10 -0.101 0.781 -3.094 1.00 1.00 N ATOM 172 CA PRO A 10 0.321 1.859 -4.034 1.00 1.00 C ATOM 173 C PRO A 10 -0.739 2.948 -4.157 1.00 1.00 C ATOM 174 O PRO A 10 -1.927 2.693 -3.955 1.00 1.00 O ATOM 175 CB PRO A 10 0.514 1.118 -5.374 1.00 1.00 C ATOM 176 CG PRO A 10 -0.383 -0.067 -5.274 1.00 1.00 C ATOM 177 CD PRO A 10 -0.370 -0.469 -3.803 1.00 1.00 C ATOM 0 HA PRO A 10 1.221 2.374 -3.698 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.245 1.750 -6.220 1.00 1.00 H new ATOM 0 HB3 PRO A 10 1.553 0.819 -5.517 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -1.393 0.177 -5.605 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -0.028 -0.881 -5.906 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -1.323 -0.902 -3.500 1.00 1.00 H new ATOM 0 HD3 PRO A 10 0.398 -1.215 -3.601 1.00 1.00 H new ATOM 185 N TYR A 11 -0.314 4.154 -4.508 1.00 1.00 N ATOM 186 CA TYR A 11 -1.252 5.253 -4.674 1.00 1.00 C ATOM 187 C TYR A 11 -2.235 4.898 -5.780 1.00 1.00 C ATOM 188 O TYR A 11 -3.386 5.333 -5.773 1.00 1.00 O ATOM 189 CB TYR A 11 -0.505 6.539 -5.028 1.00 1.00 C ATOM 190 CG TYR A 11 0.396 6.929 -3.881 1.00 1.00 C ATOM 191 CD1 TYR A 11 -0.089 7.755 -2.857 1.00 1.00 C ATOM 192 CD2 TYR A 11 1.714 6.458 -3.836 1.00 1.00 C ATOM 193 CE1 TYR A 11 0.747 8.112 -1.793 1.00 1.00 C ATOM 194 CE2 TYR A 11 2.548 6.814 -2.770 1.00 1.00 C ATOM 195 CZ TYR A 11 2.065 7.643 -1.750 1.00 1.00 C ATOM 196 OH TYR A 11 2.888 7.993 -0.698 1.00 1.00 O ATOM 0 H TYR A 11 0.662 4.394 -4.681 1.00 1.00 H new ATOM 0 HA TYR A 11 -1.791 5.416 -3.741 1.00 1.00 H new ATOM 0 HB2 TYR A 11 0.084 6.393 -5.934 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -1.215 7.340 -5.235 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -1.107 8.115 -2.889 1.00 1.00 H new ATOM 0 HD2 TYR A 11 2.087 5.820 -4.624 1.00 1.00 H new ATOM 0 HE1 TYR A 11 0.375 8.750 -1.005 1.00 1.00 H new ATOM 0 HE2 TYR A 11 3.564 6.449 -2.734 1.00 1.00 H new ATOM 0 HH TYR A 11 3.769 7.582 -0.821 1.00 1.00 H new ATOM 206 N ILE A 12 -1.764 4.090 -6.725 1.00 1.00 N ATOM 207 CA ILE A 12 -2.594 3.656 -7.840 1.00 1.00 C ATOM 208 C ILE A 12 -3.710 2.747 -7.338 1.00 1.00 C ATOM 209 O ILE A 12 -3.649 1.527 -7.487 1.00 1.00 O ATOM 210 CB ILE A 12 -1.728 2.899 -8.852 1.00 1.00 C ATOM 211 CG1 ILE A 12 -0.626 3.837 -9.359 1.00 1.00 C ATOM 212 CG2 ILE A 12 -2.593 2.428 -10.032 1.00 1.00 C ATOM 213 CD1 ILE A 12 0.401 3.040 -10.167 1.00 1.00 C ATOM 0 H ILE A 12 -0.812 3.724 -6.740 1.00 1.00 H new ATOM 0 HA ILE A 12 -3.038 4.529 -8.319 1.00 1.00 H new ATOM 0 HB ILE A 12 -1.281 2.027 -8.374 1.00 1.00 H new ATOM 0 HG12 ILE A 12 -1.060 4.622 -9.978 1.00 1.00 H new ATOM 0 HG13 ILE A 12 -0.138 4.329 -8.517 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -1.971 1.891 -10.748 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -3.379 1.767 -9.666 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -3.044 3.292 -10.520 1.00 1.00 H new ATOM 0 HD11 ILE A 12 1.182 3.711 -10.525 1.00 1.00 H new ATOM 0 HD12 ILE A 12 0.845 2.271 -9.534 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -0.091 2.569 -11.018 1.00 1.00 H new ATOM 225 N LEU A 13 -4.729 3.352 -6.731 1.00 1.00 N ATOM 226 CA LEU A 13 -5.862 2.598 -6.195 1.00 1.00 C ATOM 227 C LEU A 13 -7.019 2.590 -7.189 1.00 1.00 C ATOM 228 O LEU A 13 -7.930 1.802 -6.999 1.00 1.00 O ATOM 229 CB LEU A 13 -6.320 3.234 -4.882 1.00 1.00 C ATOM 230 CG LEU A 13 -5.175 3.204 -3.861 1.00 1.00 C ATOM 231 CD1 LEU A 13 -5.589 4.007 -2.623 1.00 1.00 C ATOM 232 CD2 LEU A 13 -4.858 1.753 -3.451 1.00 1.00 C ATOM 233 OXT LEU A 13 -6.976 3.371 -8.126 1.00 1.00 O ATOM 0 H LEU A 13 -4.794 4.361 -6.598 1.00 1.00 H new ATOM 0 HA LEU A 13 -5.547 1.570 -6.018 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -6.636 4.262 -5.057 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -7.183 2.697 -4.489 1.00 1.00 H new ATOM 0 HG LEU A 13 -4.284 3.642 -4.310 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -4.781 3.991 -1.892 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -5.798 5.037 -2.911 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -6.484 3.565 -2.185 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -4.044 1.749 -2.726 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -5.743 1.299 -3.005 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -4.563 1.182 -4.332 1.00 1.00 H new TER 245 LEU A 13