USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 110 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.247 X(o=-0.25,f=-0.045) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -17.890 -0.456 -6.884 1.00 0.00 N ATOM 2 CA GLU A 1 -16.458 -0.337 -7.264 1.00 0.00 C ATOM 3 C GLU A 1 -15.627 0.303 -6.101 1.00 0.00 C ATOM 4 O GLU A 1 -15.862 1.439 -5.670 1.00 0.00 O ATOM 5 CB GLU A 1 -16.346 0.425 -8.610 1.00 0.00 C ATOM 6 CG GLU A 1 -14.942 0.385 -9.283 1.00 0.00 C ATOM 7 CD GLU A 1 -14.835 1.190 -10.564 1.00 0.00 C ATOM 8 OE1 GLU A 1 -15.162 0.648 -11.639 1.00 0.00 O ATOM 9 OE2 GLU A 1 -14.400 2.358 -10.502 1.00 0.00 O ATOM 0 H1 GLU A 1 -18.423 -0.882 -7.669 1.00 0.00 H new ATOM 0 H2 GLU A 1 -17.976 -1.057 -6.040 1.00 0.00 H new ATOM 0 H3 GLU A 1 -18.274 0.488 -6.677 1.00 0.00 H new ATOM 0 HA GLU A 1 -16.024 -1.324 -7.421 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -17.076 0.010 -9.305 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -16.621 1.466 -8.443 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -14.202 0.755 -8.573 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -14.686 -0.652 -9.498 1.00 0.00 H new ATOM 17 N LEU A 2 -14.613 -0.424 -5.603 1.00 0.00 N ATOM 18 CA LEU A 2 -13.551 0.179 -4.754 1.00 0.00 C ATOM 19 C LEU A 2 -12.471 0.786 -5.689 1.00 0.00 C ATOM 20 O LEU A 2 -11.709 -0.018 -6.244 1.00 0.00 O ATOM 21 CB LEU A 2 -12.939 -0.956 -3.872 1.00 0.00 C ATOM 22 CG LEU A 2 -11.779 -0.550 -2.919 1.00 0.00 C ATOM 23 CD1 LEU A 2 -12.238 0.436 -1.836 1.00 0.00 C ATOM 24 CD2 LEU A 2 -11.163 -1.793 -2.261 1.00 0.00 C ATOM 0 H LEU A 2 -14.499 -1.424 -5.768 1.00 0.00 H new ATOM 0 HA LEU A 2 -13.947 0.964 -4.109 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -13.739 -1.388 -3.270 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.577 -1.743 -4.533 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.027 -0.049 -3.528 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.394 0.691 -1.195 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -12.622 1.341 -2.307 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -13.024 -0.022 -1.236 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.353 -1.490 -1.598 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -11.927 -2.316 -1.686 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.771 -2.457 -3.032 1.00 0.00 H new ATOM 36 N LEU A 3 -12.349 2.124 -5.895 1.00 0.00 N ATOM 37 CA LEU A 3 -11.225 2.660 -6.742 1.00 0.00 C ATOM 38 C LEU A 3 -9.947 3.158 -5.913 1.00 0.00 C ATOM 39 O LEU A 3 -9.837 4.248 -5.342 1.00 0.00 O ATOM 40 CB LEU A 3 -11.559 2.851 -8.273 1.00 0.00 C ATOM 41 CG LEU A 3 -10.761 3.773 -9.227 1.00 0.00 C ATOM 42 CD1 LEU A 3 -11.435 5.138 -9.309 1.00 0.00 C ATOM 43 CD2 LEU A 3 -9.242 3.878 -9.001 1.00 0.00 C ATOM 0 H LEU A 3 -12.977 2.830 -5.511 1.00 0.00 H new ATOM 0 HA LEU A 3 -10.387 2.264 -7.316 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -11.530 1.856 -8.717 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -12.594 3.190 -8.318 1.00 0.00 H new ATOM 0 HG LEU A 3 -10.801 3.271 -10.194 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -10.870 5.783 -9.982 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -12.450 5.020 -9.687 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -11.468 5.588 -8.317 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -8.810 4.555 -9.738 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -9.049 4.261 -7.999 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -8.790 2.892 -9.106 1.00 0.00 H new ATOM 55 N GLU A 4 -9.009 2.196 -5.873 1.00 0.00 N ATOM 56 CA GLU A 4 -7.665 2.178 -5.271 1.00 0.00 C ATOM 57 C GLU A 4 -6.546 1.934 -6.383 1.00 0.00 C ATOM 58 O GLU A 4 -5.518 2.612 -6.413 1.00 0.00 O ATOM 59 CB GLU A 4 -7.821 1.009 -4.239 1.00 0.00 C ATOM 60 CG GLU A 4 -6.580 0.697 -3.368 1.00 0.00 C ATOM 61 CD GLU A 4 -6.047 1.853 -2.522 1.00 0.00 C ATOM 62 OE1 GLU A 4 -6.831 2.539 -1.828 1.00 0.00 O ATOM 63 OE2 GLU A 4 -4.830 2.116 -2.572 1.00 0.00 O ATOM 0 H GLU A 4 -9.201 1.299 -6.319 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.339 3.107 -4.803 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.654 1.245 -3.577 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.093 0.105 -4.784 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.827 -0.130 -2.703 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.779 0.352 -4.022 1.00 0.00 H new ATOM 70 N LEU A 5 -6.785 0.975 -7.308 1.00 0.00 N ATOM 71 CA LEU A 5 -5.799 -0.004 -7.843 1.00 0.00 C ATOM 72 C LEU A 5 -4.528 -0.440 -7.026 1.00 0.00 C ATOM 73 O LEU A 5 -4.690 -1.312 -6.167 1.00 0.00 O ATOM 74 CB LEU A 5 -6.014 -0.446 -9.338 1.00 0.00 C ATOM 75 CG LEU A 5 -7.301 -1.323 -9.563 1.00 0.00 C ATOM 76 CD1 LEU A 5 -8.568 -0.486 -9.808 1.00 0.00 C ATOM 77 CD2 LEU A 5 -7.154 -2.412 -10.627 1.00 0.00 C ATOM 0 H LEU A 5 -7.709 0.854 -7.722 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.882 -0.888 -7.211 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -6.078 0.444 -9.964 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -5.141 -1.007 -9.670 1.00 0.00 H new ATOM 0 HG LEU A 5 -7.422 -1.843 -8.613 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -9.420 -1.150 -9.956 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -8.753 0.155 -8.946 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -8.430 0.131 -10.696 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -8.089 -2.965 -10.713 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.914 -1.953 -11.586 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.354 -3.095 -10.341 1.00 0.00 H new ATOM 89 N ASP A 6 -3.326 0.140 -7.161 1.00 0.00 N ATOM 90 CA ASP A 6 -2.344 0.087 -6.027 1.00 0.00 C ATOM 91 C ASP A 6 -1.494 1.392 -6.062 1.00 0.00 C ATOM 92 O ASP A 6 -0.636 1.609 -6.927 1.00 0.00 O ATOM 93 CB ASP A 6 -1.429 -1.166 -5.878 1.00 0.00 C ATOM 94 CG ASP A 6 -2.064 -2.546 -5.716 1.00 0.00 C ATOM 95 OD1 ASP A 6 -2.497 -2.885 -4.593 1.00 0.00 O ATOM 96 OD2 ASP A 6 -2.078 -3.319 -6.700 1.00 0.00 O ATOM 0 H ASP A 6 -3.005 0.633 -7.994 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.968 -0.003 -5.138 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -0.783 -1.205 -6.755 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.785 -0.999 -5.015 1.00 0.00 H new ATOM 101 N LYS A 7 -1.744 2.276 -5.091 1.00 0.00 N ATOM 102 CA LYS A 7 -1.017 3.572 -4.945 1.00 0.00 C ATOM 103 C LYS A 7 0.517 3.444 -4.674 1.00 0.00 C ATOM 104 O LYS A 7 1.339 4.040 -5.374 1.00 0.00 O ATOM 105 CB LYS A 7 -1.668 4.355 -3.775 1.00 0.00 C ATOM 106 CG LYS A 7 -3.160 4.690 -3.927 1.00 0.00 C ATOM 107 CD LYS A 7 -3.688 5.386 -2.667 1.00 0.00 C ATOM 108 CE LYS A 7 -5.194 5.613 -2.814 1.00 0.00 C ATOM 109 NZ LYS A 7 -5.699 6.240 -1.570 1.00 0.00 N ATOM 0 H LYS A 7 -2.455 2.127 -4.375 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.103 4.086 -5.903 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.539 3.775 -2.861 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.120 5.288 -3.640 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.307 5.334 -4.794 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.727 3.777 -4.109 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.484 4.776 -1.787 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.177 6.338 -2.521 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.398 6.254 -3.671 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.704 4.667 -2.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.723 6.401 -1.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.512 5.611 -0.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.217 7.149 -1.419 1.00 0.00 H new ATOM 123 N TRP A 8 0.871 2.644 -3.653 1.00 0.00 N ATOM 124 CA TRP A 8 2.264 2.186 -3.397 1.00 0.00 C ATOM 125 C TRP A 8 2.775 1.048 -4.354 1.00 0.00 C ATOM 126 O TRP A 8 3.364 0.042 -3.951 1.00 0.00 O ATOM 127 CB TRP A 8 2.449 1.942 -1.866 1.00 0.00 C ATOM 128 CG TRP A 8 1.311 1.393 -0.973 1.00 0.00 C ATOM 129 CD1 TRP A 8 0.680 2.150 0.040 1.00 0.00 C ATOM 130 CD2 TRP A 8 0.863 0.094 -0.794 1.00 0.00 C ATOM 131 NE1 TRP A 8 -0.143 1.356 0.860 1.00 0.00 N ATOM 132 CE2 TRP A 8 -0.002 0.084 0.334 1.00 0.00 C ATOM 133 CE3 TRP A 8 1.242 -1.124 -1.415 1.00 0.00 C ATOM 134 CZ2 TRP A 8 -0.447 -1.143 0.874 1.00 0.00 C ATOM 135 CZ3 TRP A 8 0.772 -2.321 -0.873 1.00 0.00 C ATOM 136 CH2 TRP A 8 -0.051 -2.332 0.261 1.00 0.00 C ATOM 0 H TRP A 8 0.199 2.290 -2.972 1.00 0.00 H new ATOM 0 HA TRP A 8 2.951 2.985 -3.676 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.290 1.257 -1.758 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.756 2.894 -1.432 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.814 3.214 0.170 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -0.710 1.649 1.655 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.879 -1.125 -2.287 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.083 -1.160 1.747 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.048 -3.257 -1.336 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.384 -3.276 0.667 1.00 0.00 H new ATOM 147 N ALA A 9 2.669 1.339 -5.659 1.00 0.00 N ATOM 148 CA ALA A 9 3.472 0.732 -6.735 1.00 0.00 C ATOM 149 C ALA A 9 5.025 0.844 -6.548 1.00 0.00 C ATOM 150 O ALA A 9 5.543 1.709 -5.832 1.00 0.00 O ATOM 151 CB ALA A 9 2.960 1.495 -7.977 1.00 0.00 C ATOM 0 H ALA A 9 2.000 2.026 -6.008 1.00 0.00 H new ATOM 0 HA ALA A 9 3.346 -0.350 -6.785 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.482 1.137 -8.865 1.00 0.00 H new ATOM 0 HB2 ALA A 9 1.889 1.325 -8.092 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.147 2.561 -7.851 1.00 0.00 H new ATOM 157 N SER A 10 5.763 -0.079 -7.178 1.00 0.00 N ATOM 158 CA SER A 10 7.196 -0.312 -6.854 1.00 0.00 C ATOM 159 C SER A 10 8.120 0.006 -8.068 1.00 0.00 C ATOM 160 O SER A 10 8.333 -0.778 -8.996 1.00 0.00 O ATOM 161 CB SER A 10 7.341 -1.750 -6.325 1.00 0.00 C ATOM 162 OG SER A 10 8.677 -1.982 -5.871 1.00 0.00 O ATOM 0 H SER A 10 5.401 -0.682 -7.917 1.00 0.00 H new ATOM 0 HA SER A 10 7.526 0.374 -6.074 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.639 -1.916 -5.508 1.00 0.00 H new ATOM 0 HB3 SER A 10 7.089 -2.461 -7.112 1.00 0.00 H new ATOM 0 HG SER A 10 8.754 -2.900 -5.536 1.00 0.00 H new ATOM 168 N LEU A 11 8.671 1.204 -8.000 1.00 0.00 N ATOM 169 CA LEU A 11 9.504 1.852 -9.040 1.00 0.00 C ATOM 170 C LEU A 11 10.455 2.833 -8.294 1.00 0.00 C ATOM 171 O LEU A 11 10.074 3.338 -7.229 1.00 0.00 O ATOM 172 CB LEU A 11 8.590 2.550 -10.098 1.00 0.00 C ATOM 173 CG LEU A 11 7.630 3.737 -9.753 1.00 0.00 C ATOM 174 CD1 LEU A 11 6.650 3.497 -8.591 1.00 0.00 C ATOM 175 CD2 LEU A 11 8.349 5.079 -9.531 1.00 0.00 C ATOM 0 H LEU A 11 8.553 1.798 -7.179 1.00 0.00 H new ATOM 0 HA LEU A 11 10.103 1.137 -9.604 1.00 0.00 H new ATOM 0 HB2 LEU A 11 9.251 2.908 -10.888 1.00 0.00 H new ATOM 0 HB3 LEU A 11 7.968 1.767 -10.532 1.00 0.00 H new ATOM 0 HG LEU A 11 7.034 3.794 -10.664 1.00 0.00 H new ATOM 0 HD11 LEU A 11 6.036 4.386 -8.443 1.00 0.00 H new ATOM 0 HD12 LEU A 11 6.008 2.648 -8.826 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.210 3.287 -7.680 1.00 0.00 H new ATOM 0 HD21 LEU A 11 7.615 5.850 -9.297 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.052 4.983 -8.703 1.00 0.00 H new ATOM 0 HD23 LEU A 11 8.890 5.356 -10.436 1.00 0.00 H new ATOM 187 N TRP A 12 11.679 3.129 -8.780 1.00 0.00 N ATOM 188 CA TRP A 12 12.618 3.962 -7.955 1.00 0.00 C ATOM 189 C TRP A 12 12.513 5.519 -8.140 1.00 0.00 C ATOM 190 O TRP A 12 11.564 6.147 -7.671 1.00 0.00 O ATOM 191 CB TRP A 12 13.877 3.127 -7.523 1.00 0.00 C ATOM 192 CG TRP A 12 13.770 2.700 -6.035 1.00 0.00 C ATOM 193 CD1 TRP A 12 13.276 1.462 -5.559 1.00 0.00 C ATOM 194 CD2 TRP A 12 13.740 3.550 -4.931 1.00 0.00 C ATOM 195 NE1 TRP A 12 13.001 1.501 -4.173 1.00 0.00 N ATOM 196 CE2 TRP A 12 13.286 2.812 -3.817 1.00 0.00 C ATOM 197 CE3 TRP A 12 13.975 4.951 -4.821 1.00 0.00 C ATOM 198 CZ2 TRP A 12 13.134 3.440 -2.556 1.00 0.00 C ATOM 199 CZ3 TRP A 12 13.833 5.545 -3.563 1.00 0.00 C ATOM 200 CH2 TRP A 12 13.440 4.807 -2.453 1.00 0.00 C ATOM 0 H TRP A 12 12.039 2.830 -9.686 1.00 0.00 H new ATOM 0 HA TRP A 12 12.333 4.210 -6.933 1.00 0.00 H new ATOM 0 HB2 TRP A 12 13.967 2.243 -8.154 1.00 0.00 H new ATOM 0 HB3 TRP A 12 14.780 3.719 -7.672 1.00 0.00 H new ATOM 0 HD1 TRP A 12 13.127 0.591 -6.181 1.00 0.00 H new ATOM 0 HE1 TRP A 12 12.671 0.744 -3.575 1.00 0.00 H new ATOM 0 HE3 TRP A 12 14.255 5.537 -5.684 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 12.792 2.882 -1.697 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 14.033 6.600 -3.452 1.00 0.00 H new ATOM 0 HH2 TRP A 12 13.368 5.294 -1.492 1.00 0.00 H new ATOM 211 N ASN A 13 13.286 6.219 -8.938 1.00 0.00 N ATOM 212 CA ASN A 13 14.647 6.653 -8.520 1.00 0.00 C ATOM 213 C ASN A 13 14.786 7.853 -7.515 1.00 0.00 C ATOM 214 O ASN A 13 15.554 7.701 -6.533 1.00 0.00 O ATOM 215 CB ASN A 13 15.413 6.830 -9.855 1.00 0.00 C ATOM 216 CG ASN A 13 14.963 7.971 -10.790 1.00 0.00 C ATOM 217 OD1 ASN A 13 15.612 9.000 -10.923 1.00 0.00 O ATOM 218 ND2 ASN A 13 14.079 7.689 -11.718 1.00 0.00 N ATOM 219 OXT ASN A 13 14.311 8.976 -7.800 1.00 0.00 O ATOM 0 H ASN A 13 13.020 6.510 -9.879 1.00 0.00 H new ATOM 0 HA ASN A 13 15.077 5.893 -7.868 1.00 0.00 H new ATOM 0 HB2 ASN A 13 16.466 6.984 -9.620 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.343 5.894 -10.409 1.00 0.00 H new ATOM 0 HD21 ASN A 13 13.954 8.318 -12.511 1.00 0.00 H new ATOM 0 HD22 ASN A 13 13.517 6.841 -11.646 1.00 0.00 H new TER 226 ASN A 13