USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=4 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 Single : A 1 GLU N :NH3+ 168:sc= -3.62! (180deg=-4.27!) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 6 LYS NZ :NH3+ 162:sc= -0.0153 (180deg=-0.238) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -5.445 -9.977 7.680 1.00 1.00 N ATOM 2 CA GLU A 1 -4.171 -9.991 6.909 1.00 1.00 C ATOM 3 C GLU A 1 -4.262 -8.987 5.764 1.00 1.00 C ATOM 4 O GLU A 1 -3.469 -9.030 4.823 1.00 1.00 O ATOM 5 CB GLU A 1 -3.929 -11.397 6.354 1.00 1.00 C ATOM 6 CG GLU A 1 -5.191 -11.900 5.650 1.00 1.00 C ATOM 7 CD GLU A 1 -6.226 -12.339 6.680 1.00 1.00 C ATOM 8 OE1 GLU A 1 -5.829 -12.892 7.693 1.00 1.00 O ATOM 9 OE2 GLU A 1 -7.403 -12.129 6.437 1.00 1.00 O ATOM 0 H1 GLU A 1 -5.468 -10.791 8.327 1.00 1.00 H new ATOM 0 H2 GLU A 1 -5.509 -9.096 8.230 1.00 1.00 H new ATOM 0 H3 GLU A 1 -6.249 -10.034 7.023 1.00 1.00 H new ATOM 0 HA GLU A 1 -3.342 -9.716 7.561 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -3.093 -11.383 5.655 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -3.658 -12.076 7.163 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -5.604 -11.112 5.021 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -4.943 -12.734 4.994 1.00 1.00 H new ATOM 18 N LEU A 2 -5.236 -8.086 5.852 1.00 1.00 N ATOM 19 CA LEU A 2 -5.430 -7.075 4.816 1.00 1.00 C ATOM 20 C LEU A 2 -4.405 -5.953 4.984 1.00 1.00 C ATOM 21 O LEU A 2 -4.338 -5.308 6.031 1.00 1.00 O ATOM 22 CB LEU A 2 -6.870 -6.500 4.885 1.00 1.00 C ATOM 23 CG LEU A 2 -7.457 -6.683 6.303 1.00 1.00 C ATOM 24 CD1 LEU A 2 -8.519 -5.611 6.573 1.00 1.00 C ATOM 25 CD2 LEU A 2 -8.106 -8.072 6.431 1.00 1.00 C ATOM 0 H LEU A 2 -5.900 -8.034 6.625 1.00 1.00 H new ATOM 0 HA LEU A 2 -5.289 -7.540 3.840 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -6.859 -5.442 4.623 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -7.504 -7.002 4.155 1.00 1.00 H new ATOM 0 HG LEU A 2 -6.648 -6.589 7.028 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -8.927 -5.747 7.574 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -8.066 -4.623 6.498 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -9.320 -5.700 5.839 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -8.516 -8.191 7.434 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -8.906 -8.169 5.697 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -7.356 -8.842 6.253 1.00 1.00 H new ATOM 37 N TYR A 3 -3.607 -5.730 3.943 1.00 1.00 N ATOM 38 CA TYR A 3 -2.587 -4.687 3.977 1.00 1.00 C ATOM 39 C TYR A 3 -3.207 -3.324 3.689 1.00 1.00 C ATOM 40 O TYR A 3 -2.885 -2.682 2.689 1.00 1.00 O ATOM 41 CB TYR A 3 -1.498 -4.989 2.946 1.00 1.00 C ATOM 42 CG TYR A 3 -0.773 -6.253 3.342 1.00 1.00 C ATOM 43 CD1 TYR A 3 0.333 -6.188 4.196 1.00 1.00 C ATOM 44 CD2 TYR A 3 -1.212 -7.494 2.859 1.00 1.00 C ATOM 45 CE1 TYR A 3 1.002 -7.360 4.567 1.00 1.00 C ATOM 46 CE2 TYR A 3 -0.544 -8.666 3.231 1.00 1.00 C ATOM 47 CZ TYR A 3 0.564 -8.599 4.085 1.00 1.00 C ATOM 48 OH TYR A 3 1.220 -9.755 4.456 1.00 1.00 O ATOM 0 H TYR A 3 -3.647 -6.255 3.069 1.00 1.00 H new ATOM 0 HA TYR A 3 -2.145 -4.666 4.973 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -1.940 -5.104 1.956 1.00 1.00 H new ATOM 0 HB3 TYR A 3 -0.796 -4.157 2.887 1.00 1.00 H new ATOM 0 HD1 TYR A 3 0.671 -5.233 4.569 1.00 1.00 H new ATOM 0 HD2 TYR A 3 -2.066 -7.545 2.200 1.00 1.00 H new ATOM 0 HE1 TYR A 3 1.857 -7.308 5.225 1.00 1.00 H new ATOM 0 HE2 TYR A 3 -0.883 -9.622 2.860 1.00 1.00 H new ATOM 0 HH TYR A 3 0.787 -10.526 4.034 1.00 1.00 H new ATOM 58 N GLU A 4 -4.103 -2.892 4.571 1.00 1.00 N ATOM 59 CA GLU A 4 -4.770 -1.606 4.408 1.00 1.00 C ATOM 60 C GLU A 4 -3.780 -0.457 4.572 1.00 1.00 C ATOM 61 O GLU A 4 -3.927 0.593 3.949 1.00 1.00 O ATOM 62 CB GLU A 4 -5.900 -1.470 5.433 1.00 1.00 C ATOM 63 CG GLU A 4 -5.330 -1.585 6.848 1.00 1.00 C ATOM 64 CD GLU A 4 -6.455 -1.498 7.873 1.00 1.00 C ATOM 65 OE1 GLU A 4 -7.502 -2.074 7.625 1.00 1.00 O ATOM 66 OE2 GLU A 4 -6.253 -0.860 8.893 1.00 1.00 O ATOM 0 H GLU A 4 -4.383 -3.412 5.403 1.00 1.00 H new ATOM 0 HA GLU A 4 -5.187 -1.561 3.402 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -6.402 -0.510 5.310 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -6.649 -2.245 5.268 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -4.798 -2.530 6.959 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -4.606 -0.789 7.023 1.00 1.00 H new ATOM 73 N ASN A 5 -2.772 -0.662 5.417 1.00 1.00 N ATOM 74 CA ASN A 5 -1.762 0.368 5.656 1.00 1.00 C ATOM 75 C ASN A 5 -0.655 0.288 4.610 1.00 1.00 C ATOM 76 O ASN A 5 0.205 -0.592 4.670 1.00 1.00 O ATOM 77 CB ASN A 5 -1.152 0.186 7.047 1.00 1.00 C ATOM 78 CG ASN A 5 -2.207 0.419 8.122 1.00 1.00 C ATOM 79 OD1 ASN A 5 -2.876 1.452 8.128 1.00 1.00 O ATOM 80 ND2 ASN A 5 -2.391 -0.487 9.044 1.00 1.00 N ATOM 0 H ASN A 5 -2.633 -1.524 5.944 1.00 1.00 H new ATOM 0 HA ASN A 5 -2.245 1.343 5.589 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -0.741 -0.819 7.143 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -0.325 0.883 7.183 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -3.091 -0.340 9.772 1.00 1.00 H new ATOM 0 HD22 ASN A 5 -1.835 -1.342 9.037 1.00 1.00 H new ATOM 87 N LYS A 6 -0.675 1.219 3.662 1.00 1.00 N ATOM 88 CA LYS A 6 0.340 1.253 2.612 1.00 1.00 C ATOM 89 C LYS A 6 1.632 1.864 3.161 1.00 1.00 C ATOM 90 O LYS A 6 1.607 2.518 4.203 1.00 1.00 O ATOM 91 CB LYS A 6 -0.161 2.096 1.422 1.00 1.00 C ATOM 92 CG LYS A 6 -1.678 1.947 1.273 1.00 1.00 C ATOM 93 CD LYS A 6 -2.031 0.470 1.091 1.00 1.00 C ATOM 94 CE LYS A 6 -3.478 0.342 0.610 1.00 1.00 C ATOM 95 NZ LYS A 6 -3.568 0.738 -0.824 1.00 1.00 N ATOM 0 H LYS A 6 -1.377 1.956 3.598 1.00 1.00 H new ATOM 0 HA LYS A 6 0.534 0.235 2.275 1.00 1.00 H new ATOM 0 HB2 LYS A 6 0.096 3.144 1.575 1.00 1.00 H new ATOM 0 HB3 LYS A 6 0.335 1.777 0.506 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -2.181 2.346 2.154 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -2.028 2.524 0.417 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -1.356 0.011 0.369 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -1.902 -0.064 2.033 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -3.824 -0.684 0.736 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -4.129 0.974 1.213 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -4.453 0.372 -1.230 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -3.556 1.775 -0.899 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -2.759 0.344 -1.345 1.00 1.00 H new ATOM 109 N PRO A 7 2.749 1.709 2.484 1.00 1.00 N ATOM 110 CA PRO A 7 4.025 2.306 2.930 1.00 1.00 C ATOM 111 C PRO A 7 4.204 3.646 2.239 1.00 1.00 C ATOM 112 O PRO A 7 3.463 4.591 2.505 1.00 1.00 O ATOM 113 CB PRO A 7 5.040 1.283 2.439 1.00 1.00 C ATOM 114 CG PRO A 7 4.496 0.868 1.107 1.00 1.00 C ATOM 115 CD PRO A 7 2.957 0.961 1.221 1.00 1.00 C ATOM 0 HA PRO A 7 4.103 2.498 4.000 1.00 1.00 H new ATOM 0 HB2 PRO A 7 6.036 1.716 2.349 1.00 1.00 H new ATOM 0 HB3 PRO A 7 5.121 0.437 3.122 1.00 1.00 H new ATOM 0 HG2 PRO A 7 4.868 1.518 0.315 1.00 1.00 H new ATOM 0 HG3 PRO A 7 4.807 -0.147 0.858 1.00 1.00 H new ATOM 0 HD2 PRO A 7 2.522 1.483 0.369 1.00 1.00 H new ATOM 0 HD3 PRO A 7 2.497 -0.026 1.259 1.00 1.00 H new ATOM 123 N ARG A 8 5.140 3.713 1.299 1.00 1.00 N ATOM 124 CA ARG A 8 5.333 4.925 0.531 1.00 1.00 C ATOM 125 C ARG A 8 4.349 4.906 -0.621 1.00 1.00 C ATOM 126 O ARG A 8 3.403 4.125 -0.602 1.00 1.00 O ATOM 127 CB ARG A 8 6.776 5.020 0.016 1.00 1.00 C ATOM 128 CG ARG A 8 7.027 3.953 -1.057 1.00 1.00 C ATOM 129 CD ARG A 8 8.507 3.964 -1.446 1.00 1.00 C ATOM 130 NE ARG A 8 9.330 3.517 -0.326 1.00 1.00 N ATOM 131 CZ ARG A 8 10.657 3.517 -0.408 1.00 1.00 C ATOM 132 NH1 ARG A 8 11.241 3.896 -1.511 1.00 1.00 N ATOM 133 NH2 ARG A 8 11.371 3.136 0.616 1.00 1.00 N ATOM 0 H ARG A 8 5.769 2.947 1.056 1.00 1.00 H new ATOM 0 HA ARG A 8 5.158 5.799 1.158 1.00 1.00 H new ATOM 0 HB2 ARG A 8 6.958 6.012 -0.398 1.00 1.00 H new ATOM 0 HB3 ARG A 8 7.474 4.887 0.842 1.00 1.00 H new ATOM 0 HG2 ARG A 8 6.746 2.969 -0.681 1.00 1.00 H new ATOM 0 HG3 ARG A 8 6.408 4.149 -1.932 1.00 1.00 H new ATOM 0 HD2 ARG A 8 8.668 3.315 -2.306 1.00 1.00 H new ATOM 0 HD3 ARG A 8 8.804 4.969 -1.745 1.00 1.00 H new ATOM 0 HE ARG A 8 8.880 3.200 0.533 1.00 1.00 H new ATOM 0 HH11 ARG A 8 10.680 4.192 -2.310 1.00 1.00 H new ATOM 0 HH12 ARG A 8 12.259 3.896 -1.575 1.00 1.00 H new ATOM 0 HH21 ARG A 8 10.911 2.839 1.477 1.00 1.00 H new ATOM 0 HH22 ARG A 8 12.389 3.135 0.556 1.00 1.00 H new ATOM 147 N ARG A 9 4.587 5.718 -1.635 1.00 1.00 N ATOM 148 CA ARG A 9 3.708 5.725 -2.794 1.00 1.00 C ATOM 149 C ARG A 9 3.756 4.336 -3.444 1.00 1.00 C ATOM 150 O ARG A 9 4.795 3.961 -3.989 1.00 1.00 O ATOM 151 CB ARG A 9 4.206 6.768 -3.798 1.00 1.00 C ATOM 152 CG ARG A 9 3.210 6.908 -4.953 1.00 1.00 C ATOM 153 CD ARG A 9 3.873 7.683 -6.091 1.00 1.00 C ATOM 154 NE ARG A 9 2.885 8.077 -7.086 1.00 1.00 N ATOM 155 CZ ARG A 9 2.454 7.217 -8.003 1.00 1.00 C ATOM 156 NH1 ARG A 9 2.920 5.998 -8.022 1.00 1.00 N ATOM 157 NH2 ARG A 9 1.565 7.590 -8.883 1.00 1.00 N ATOM 0 H ARG A 9 5.368 6.372 -1.682 1.00 1.00 H new ATOM 0 HA ARG A 9 2.689 5.968 -2.494 1.00 1.00 H new ATOM 0 HB2 ARG A 9 4.335 7.729 -3.301 1.00 1.00 H new ATOM 0 HB3 ARG A 9 5.182 6.475 -4.184 1.00 1.00 H new ATOM 0 HG2 ARG A 9 2.896 5.924 -5.301 1.00 1.00 H new ATOM 0 HG3 ARG A 9 2.313 7.428 -4.616 1.00 1.00 H new ATOM 0 HD2 ARG A 9 4.370 8.568 -5.694 1.00 1.00 H new ATOM 0 HD3 ARG A 9 4.642 7.068 -6.558 1.00 1.00 H new ATOM 0 HE ARG A 9 2.518 9.029 -7.079 1.00 1.00 H new ATOM 0 HH11 ARG A 9 3.614 5.707 -7.334 1.00 1.00 H new ATOM 0 HH12 ARG A 9 2.590 5.337 -8.725 1.00 1.00 H new ATOM 0 HH21 ARG A 9 1.200 8.542 -8.867 1.00 1.00 H new ATOM 0 HH22 ARG A 9 1.235 6.929 -9.586 1.00 1.00 H new ATOM 171 N PRO A 10 2.695 3.547 -3.407 1.00 1.00 N ATOM 172 CA PRO A 10 2.731 2.188 -4.019 1.00 1.00 C ATOM 173 C PRO A 10 3.044 2.251 -5.514 1.00 1.00 C ATOM 174 O PRO A 10 2.692 3.220 -6.191 1.00 1.00 O ATOM 175 CB PRO A 10 1.322 1.609 -3.772 1.00 1.00 C ATOM 176 CG PRO A 10 0.723 2.451 -2.690 1.00 1.00 C ATOM 177 CD PRO A 10 1.373 3.830 -2.804 1.00 1.00 C ATOM 0 HA PRO A 10 3.515 1.569 -3.583 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.718 1.648 -4.678 1.00 1.00 H new ATOM 0 HB3 PRO A 10 1.376 0.563 -3.470 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -0.358 2.521 -2.807 1.00 1.00 H new ATOM 0 HG3 PRO A 10 0.910 2.014 -1.709 1.00 1.00 H new ATOM 0 HD2 PRO A 10 0.783 4.500 -3.429 1.00 1.00 H new ATOM 0 HD3 PRO A 10 1.472 4.308 -1.829 1.00 1.00 H new ATOM 185 N TYR A 11 3.699 1.215 -6.020 1.00 1.00 N ATOM 186 CA TYR A 11 4.045 1.162 -7.435 1.00 1.00 C ATOM 187 C TYR A 11 2.791 1.339 -8.284 1.00 1.00 C ATOM 188 O TYR A 11 2.862 1.779 -9.432 1.00 1.00 O ATOM 189 CB TYR A 11 4.694 -0.186 -7.765 1.00 1.00 C ATOM 190 CG TYR A 11 4.975 -0.256 -9.249 1.00 1.00 C ATOM 191 CD1 TYR A 11 6.063 0.439 -9.788 1.00 1.00 C ATOM 192 CD2 TYR A 11 4.143 -1.010 -10.086 1.00 1.00 C ATOM 193 CE1 TYR A 11 6.320 0.379 -11.164 1.00 1.00 C ATOM 194 CE2 TYR A 11 4.398 -1.069 -11.460 1.00 1.00 C ATOM 195 CZ TYR A 11 5.488 -0.374 -12.000 1.00 1.00 C ATOM 196 OH TYR A 11 5.741 -0.434 -13.355 1.00 1.00 O ATOM 0 H TYR A 11 4.000 0.405 -5.477 1.00 1.00 H new ATOM 0 HA TYR A 11 4.748 1.966 -7.654 1.00 1.00 H new ATOM 0 HB2 TYR A 11 5.620 -0.304 -7.202 1.00 1.00 H new ATOM 0 HB3 TYR A 11 4.035 -1.002 -7.469 1.00 1.00 H new ATOM 0 HD1 TYR A 11 6.705 1.022 -9.144 1.00 1.00 H new ATOM 0 HD2 TYR A 11 3.303 -1.547 -9.670 1.00 1.00 H new ATOM 0 HE1 TYR A 11 7.161 0.914 -11.580 1.00 1.00 H new ATOM 0 HE2 TYR A 11 3.755 -1.650 -12.104 1.00 1.00 H new ATOM 0 HH TYR A 11 5.069 -1.000 -13.789 1.00 1.00 H new ATOM 206 N ILE A 12 1.643 0.998 -7.708 1.00 1.00 N ATOM 207 CA ILE A 12 0.378 1.126 -8.417 1.00 1.00 C ATOM 208 C ILE A 12 -0.072 2.584 -8.449 1.00 1.00 C ATOM 209 O ILE A 12 -0.114 3.254 -7.417 1.00 1.00 O ATOM 210 CB ILE A 12 -0.694 0.278 -7.728 1.00 1.00 C ATOM 211 CG1 ILE A 12 -0.308 -1.200 -7.819 1.00 1.00 C ATOM 212 CG2 ILE A 12 -2.041 0.496 -8.423 1.00 1.00 C ATOM 213 CD1 ILE A 12 -1.204 -2.026 -6.895 1.00 1.00 C ATOM 0 H ILE A 12 1.564 0.633 -6.759 1.00 1.00 H new ATOM 0 HA ILE A 12 0.519 0.776 -9.440 1.00 1.00 H new ATOM 0 HB ILE A 12 -0.773 0.571 -6.681 1.00 1.00 H new ATOM 0 HG12 ILE A 12 -0.409 -1.549 -8.847 1.00 1.00 H new ATOM 0 HG13 ILE A 12 0.737 -1.330 -7.539 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -2.805 -0.108 -7.933 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -2.316 1.549 -8.362 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -1.962 0.202 -9.470 1.00 1.00 H new ATOM 0 HD11 ILE A 12 -0.926 -3.078 -6.963 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -1.081 -1.684 -5.867 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -2.245 -1.906 -7.195 1.00 1.00 H new ATOM 225 N LEU A 13 -0.405 3.068 -9.643 1.00 1.00 N ATOM 226 CA LEU A 13 -0.851 4.450 -9.812 1.00 1.00 C ATOM 227 C LEU A 13 -2.365 4.547 -9.644 1.00 1.00 C ATOM 228 O LEU A 13 -2.843 5.629 -9.348 1.00 1.00 O ATOM 229 CB LEU A 13 -0.429 4.959 -11.203 1.00 1.00 C ATOM 230 CG LEU A 13 -1.355 4.388 -12.313 1.00 1.00 C ATOM 231 CD1 LEU A 13 -2.435 5.419 -12.691 1.00 1.00 C ATOM 232 CD2 LEU A 13 -0.532 4.052 -13.567 1.00 1.00 C ATOM 233 OXT LEU A 13 -3.025 3.534 -9.817 1.00 1.00 O ATOM 0 H LEU A 13 -0.375 2.526 -10.506 1.00 1.00 H new ATOM 0 HA LEU A 13 -0.385 5.072 -9.048 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -0.464 6.048 -11.221 1.00 1.00 H new ATOM 0 HB3 LEU A 13 0.603 4.670 -11.402 1.00 1.00 H new ATOM 0 HG LEU A 13 -1.830 3.485 -11.930 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -3.076 5.005 -13.469 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -3.036 5.655 -11.813 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -1.958 6.328 -13.059 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -1.191 3.653 -14.338 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -0.047 4.955 -13.936 1.00 1.00 H new ATOM 0 HD23 LEU A 13 0.226 3.309 -13.317 1.00 1.00 H new TER 245 LEU A 13