USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 107 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 132:sc= 0.217 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.0183 X(o=-0.018,f=0) USER MOD Single : A 8 TYR OH : rot -114:sc= 1.14 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 145:sc= -0.0641 (180deg=-0.401) USER MOD Single : A 15 ASN : amide:sc= -0.118 X(o=-0.12,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 7.413 -10.601 -3.665 1.00 0.00 N ATOM 2 CA MET A 1 6.368 -10.391 -4.702 1.00 0.00 C ATOM 3 C MET A 1 7.041 -10.561 -6.023 1.00 0.00 C ATOM 4 O MET A 1 8.255 -10.376 -6.115 1.00 0.00 O ATOM 5 CB MET A 1 5.700 -8.991 -4.567 1.00 0.00 C ATOM 6 CG MET A 1 4.660 -8.927 -3.431 1.00 0.00 C ATOM 7 SD MET A 1 3.126 -8.070 -3.895 1.00 0.00 S ATOM 8 CE MET A 1 2.667 -7.662 -2.189 1.00 0.00 C ATOM 0 H1 MET A 1 7.367 -9.833 -2.965 1.00 0.00 H new ATOM 0 H2 MET A 1 7.253 -11.512 -3.190 1.00 0.00 H new ATOM 0 H3 MET A 1 8.351 -10.605 -4.114 1.00 0.00 H new ATOM 0 HA MET A 1 5.558 -11.111 -4.589 1.00 0.00 H new ATOM 0 HB2 MET A 1 6.472 -8.242 -4.388 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.217 -8.733 -5.509 1.00 0.00 H new ATOM 0 HG2 MET A 1 4.418 -9.941 -3.114 1.00 0.00 H new ATOM 0 HG3 MET A 1 5.103 -8.422 -2.573 1.00 0.00 H new ATOM 0 HE1 MET A 1 1.726 -7.113 -2.187 1.00 0.00 H new ATOM 0 HE2 MET A 1 2.552 -8.581 -1.613 1.00 0.00 H new ATOM 0 HE3 MET A 1 3.447 -7.047 -1.739 1.00 0.00 H new ATOM 20 N GLU A 2 6.236 -10.927 -7.044 1.00 0.00 N ATOM 21 CA GLU A 2 6.616 -11.173 -8.416 1.00 0.00 C ATOM 22 C GLU A 2 6.328 -9.927 -9.244 1.00 0.00 C ATOM 23 O GLU A 2 6.010 -8.863 -8.709 1.00 0.00 O ATOM 24 CB GLU A 2 5.906 -12.484 -8.947 1.00 0.00 C ATOM 25 CG GLU A 2 5.404 -13.580 -7.920 1.00 0.00 C ATOM 26 CD GLU A 2 6.218 -13.806 -6.629 1.00 0.00 C ATOM 27 OE1 GLU A 2 7.357 -14.333 -6.714 1.00 0.00 O ATOM 28 OE2 GLU A 2 5.708 -13.432 -5.531 1.00 0.00 O ATOM 0 H GLU A 2 5.235 -11.063 -6.900 1.00 0.00 H new ATOM 0 HA GLU A 2 7.686 -11.363 -8.500 1.00 0.00 H new ATOM 0 HB2 GLU A 2 5.043 -12.171 -9.535 1.00 0.00 H new ATOM 0 HB3 GLU A 2 6.598 -12.974 -9.632 1.00 0.00 H new ATOM 0 HG2 GLU A 2 4.386 -13.320 -7.629 1.00 0.00 H new ATOM 0 HG3 GLU A 2 5.351 -14.531 -8.450 1.00 0.00 H new ATOM 35 N GLU A 3 6.431 -10.026 -10.589 1.00 0.00 N ATOM 36 CA GLU A 3 6.201 -8.969 -11.565 1.00 0.00 C ATOM 37 C GLU A 3 4.723 -8.821 -11.851 1.00 0.00 C ATOM 38 O GLU A 3 4.079 -7.809 -11.578 1.00 0.00 O ATOM 39 CB GLU A 3 7.030 -9.202 -12.887 1.00 0.00 C ATOM 40 CG GLU A 3 7.878 -10.508 -12.995 1.00 0.00 C ATOM 41 CD GLU A 3 7.064 -11.787 -13.214 1.00 0.00 C ATOM 42 OE1 GLU A 3 5.973 -11.888 -12.591 1.00 0.00 O ATOM 43 OE2 GLU A 3 7.530 -12.687 -13.956 1.00 0.00 O ATOM 0 H GLU A 3 6.694 -10.905 -11.035 1.00 0.00 H new ATOM 0 HA GLU A 3 6.556 -8.033 -11.134 1.00 0.00 H new ATOM 0 HB2 GLU A 3 6.334 -9.184 -13.726 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.703 -8.354 -13.014 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.584 -10.399 -13.818 1.00 0.00 H new ATOM 0 HG3 GLU A 3 8.465 -10.620 -12.083 1.00 0.00 H new ATOM 50 N LEU A 4 4.166 -9.891 -12.419 1.00 0.00 N ATOM 51 CA LEU A 4 2.795 -10.066 -12.806 1.00 0.00 C ATOM 52 C LEU A 4 1.977 -10.817 -11.741 1.00 0.00 C ATOM 53 O LEU A 4 2.153 -12.003 -11.466 1.00 0.00 O ATOM 54 CB LEU A 4 2.745 -10.747 -14.216 1.00 0.00 C ATOM 55 CG LEU A 4 1.664 -10.218 -15.197 1.00 0.00 C ATOM 56 CD1 LEU A 4 0.407 -9.776 -14.490 1.00 0.00 C ATOM 57 CD2 LEU A 4 2.075 -9.053 -16.108 1.00 0.00 C ATOM 0 H LEU A 4 4.723 -10.719 -12.631 1.00 0.00 H new ATOM 0 HA LEU A 4 2.317 -9.089 -12.881 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.721 -10.631 -14.687 1.00 0.00 H new ATOM 0 HB3 LEU A 4 2.585 -11.816 -14.074 1.00 0.00 H new ATOM 0 HG LEU A 4 1.503 -11.096 -15.823 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -0.315 -9.415 -15.223 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -0.019 -10.618 -13.945 1.00 0.00 H new ATOM 0 HD13 LEU A 4 0.645 -8.975 -13.791 1.00 0.00 H new ATOM 0 HD21 LEU A 4 1.235 -8.775 -16.745 1.00 0.00 H new ATOM 0 HD22 LEU A 4 2.365 -8.198 -15.497 1.00 0.00 H new ATOM 0 HD23 LEU A 4 2.917 -9.357 -16.730 1.00 0.00 H new ATOM 69 N GLN A 5 1.020 -10.074 -11.118 1.00 0.00 N ATOM 70 CA GLN A 5 0.101 -10.514 -10.089 1.00 0.00 C ATOM 71 C GLN A 5 -1.194 -11.054 -10.732 1.00 0.00 C ATOM 72 O GLN A 5 -1.312 -12.260 -10.934 1.00 0.00 O ATOM 73 CB GLN A 5 -0.154 -9.373 -9.040 1.00 0.00 C ATOM 74 CG GLN A 5 0.239 -7.903 -9.412 1.00 0.00 C ATOM 75 CD GLN A 5 1.481 -7.414 -8.661 1.00 0.00 C ATOM 76 OE1 GLN A 5 1.402 -6.646 -7.709 1.00 0.00 O ATOM 77 NE2 GLN A 5 2.683 -7.855 -9.082 1.00 0.00 N ATOM 0 H GLN A 5 0.881 -9.091 -11.354 1.00 0.00 H new ATOM 0 HA GLN A 5 0.546 -11.339 -9.532 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.217 -9.379 -8.798 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.382 -9.637 -8.128 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.420 -7.840 -10.485 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.598 -7.241 -9.191 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.743 -8.494 -9.875 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.533 -7.550 -8.608 1.00 0.00 H new ATOM 86 N ASP A 6 -2.176 -10.171 -11.065 1.00 0.00 N ATOM 87 CA ASP A 6 -3.458 -10.526 -11.678 1.00 0.00 C ATOM 88 C ASP A 6 -3.666 -9.745 -12.988 1.00 0.00 C ATOM 89 O ASP A 6 -3.041 -10.038 -14.009 1.00 0.00 O ATOM 90 CB ASP A 6 -4.644 -10.303 -10.676 1.00 0.00 C ATOM 91 CG ASP A 6 -4.453 -11.075 -9.376 1.00 0.00 C ATOM 92 OD1 ASP A 6 -3.774 -10.533 -8.461 1.00 0.00 O ATOM 93 OD2 ASP A 6 -5.005 -12.202 -9.266 1.00 0.00 O ATOM 0 H ASP A 6 -2.081 -9.168 -10.904 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.439 -11.588 -11.924 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.735 -9.240 -10.455 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -5.578 -10.612 -11.146 1.00 0.00 H new ATOM 98 N ASP A 7 -4.568 -8.719 -13.005 1.00 0.00 N ATOM 99 CA ASP A 7 -4.951 -7.835 -14.116 1.00 0.00 C ATOM 100 C ASP A 7 -3.880 -6.811 -14.545 1.00 0.00 C ATOM 101 O ASP A 7 -3.958 -5.612 -14.269 1.00 0.00 O ATOM 102 CB ASP A 7 -6.281 -7.072 -13.784 1.00 0.00 C ATOM 103 CG ASP A 7 -7.206 -7.938 -12.958 1.00 0.00 C ATOM 104 OD1 ASP A 7 -6.923 -8.056 -11.736 1.00 0.00 O ATOM 105 OD2 ASP A 7 -8.178 -8.490 -13.534 1.00 0.00 O ATOM 0 H ASP A 7 -5.084 -8.480 -12.158 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.082 -8.509 -14.962 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -6.053 -6.155 -13.241 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.778 -6.780 -14.709 1.00 0.00 H new ATOM 110 N TYR A 8 -2.836 -7.305 -15.242 1.00 0.00 N ATOM 111 CA TYR A 8 -1.708 -6.546 -15.744 1.00 0.00 C ATOM 112 C TYR A 8 -1.113 -7.382 -16.885 1.00 0.00 C ATOM 113 O TYR A 8 -1.291 -8.593 -16.954 1.00 0.00 O ATOM 114 CB TYR A 8 -0.836 -6.025 -14.517 1.00 0.00 C ATOM 115 CG TYR A 8 0.603 -5.781 -14.798 1.00 0.00 C ATOM 116 CD1 TYR A 8 0.987 -4.954 -15.815 1.00 0.00 C ATOM 117 CD2 TYR A 8 1.566 -6.434 -14.084 1.00 0.00 C ATOM 118 CE1 TYR A 8 2.302 -4.801 -16.115 1.00 0.00 C ATOM 119 CE2 TYR A 8 2.884 -6.285 -14.383 1.00 0.00 C ATOM 120 CZ TYR A 8 3.276 -5.461 -15.409 1.00 0.00 C ATOM 121 OH TYR A 8 4.637 -5.298 -15.737 1.00 0.00 O ATOM 0 H TYR A 8 -2.768 -8.296 -15.473 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.910 -5.589 -16.225 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.277 -5.098 -14.151 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -0.910 -6.753 -13.709 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.241 -4.419 -16.383 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.276 -7.080 -13.268 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.587 -4.147 -16.926 1.00 0.00 H new ATOM 0 HE2 TYR A 8 3.628 -6.818 -13.810 1.00 0.00 H new ATOM 0 HH TYR A 8 4.997 -6.146 -16.070 1.00 0.00 H new ATOM 131 N GLU A 9 -0.385 -6.703 -17.803 1.00 0.00 N ATOM 132 CA GLU A 9 0.307 -7.189 -18.982 1.00 0.00 C ATOM 133 C GLU A 9 1.334 -6.083 -19.195 1.00 0.00 C ATOM 134 O GLU A 9 0.980 -4.900 -19.171 1.00 0.00 O ATOM 135 CB GLU A 9 -0.606 -7.462 -20.211 1.00 0.00 C ATOM 136 CG GLU A 9 0.021 -8.495 -21.181 1.00 0.00 C ATOM 137 CD GLU A 9 -1.034 -9.228 -22.006 1.00 0.00 C ATOM 138 OE1 GLU A 9 -1.865 -9.965 -21.409 1.00 0.00 O ATOM 139 OE2 GLU A 9 -1.004 -9.063 -23.254 1.00 0.00 O ATOM 0 H GLU A 9 -0.266 -5.694 -17.709 1.00 0.00 H new ATOM 0 HA GLU A 9 0.744 -8.179 -18.851 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.575 -7.827 -19.869 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.787 -6.528 -20.743 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.715 -7.987 -21.851 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.602 -9.220 -20.611 1.00 0.00 H new ATOM 146 N ASP A 10 2.635 -6.420 -19.373 1.00 0.00 N ATOM 147 CA ASP A 10 3.834 -5.590 -19.572 1.00 0.00 C ATOM 148 C ASP A 10 3.921 -4.482 -20.635 1.00 0.00 C ATOM 149 O ASP A 10 4.870 -4.363 -21.407 1.00 0.00 O ATOM 150 CB ASP A 10 5.092 -6.504 -19.582 1.00 0.00 C ATOM 151 CG ASP A 10 4.903 -7.502 -18.465 1.00 0.00 C ATOM 152 OD1 ASP A 10 5.218 -7.164 -17.290 1.00 0.00 O ATOM 153 OD2 ASP A 10 4.296 -8.561 -18.770 1.00 0.00 O ATOM 0 H ASP A 10 2.893 -7.407 -19.380 1.00 0.00 H new ATOM 0 HA ASP A 10 3.756 -4.928 -18.709 1.00 0.00 H new ATOM 0 HB2 ASP A 10 5.196 -7.010 -20.542 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.999 -5.918 -19.430 1.00 0.00 H new ATOM 158 N MET A 11 2.879 -3.618 -20.666 1.00 0.00 N ATOM 159 CA MET A 11 2.680 -2.473 -21.542 1.00 0.00 C ATOM 160 C MET A 11 2.985 -1.185 -20.772 1.00 0.00 C ATOM 161 O MET A 11 3.106 -0.096 -21.332 1.00 0.00 O ATOM 162 CB MET A 11 1.207 -2.486 -22.045 1.00 0.00 C ATOM 163 CG MET A 11 0.889 -1.545 -23.226 1.00 0.00 C ATOM 164 SD MET A 11 -0.885 -1.472 -23.626 1.00 0.00 S ATOM 165 CE MET A 11 -1.178 0.158 -22.877 1.00 0.00 C ATOM 0 H MET A 11 2.098 -3.726 -20.018 1.00 0.00 H new ATOM 0 HA MET A 11 3.350 -2.524 -22.400 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.953 -3.504 -22.339 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.556 -2.223 -21.211 1.00 0.00 H new ATOM 0 HG2 MET A 11 1.243 -0.542 -22.988 1.00 0.00 H new ATOM 0 HG3 MET A 11 1.440 -1.877 -24.106 1.00 0.00 H new ATOM 0 HE1 MET A 11 -2.226 0.431 -22.998 1.00 0.00 H new ATOM 0 HE2 MET A 11 -0.933 0.120 -21.816 1.00 0.00 H new ATOM 0 HE3 MET A 11 -0.551 0.902 -23.368 1.00 0.00 H new ATOM 175 N MET A 12 3.121 -1.306 -19.427 1.00 0.00 N ATOM 176 CA MET A 12 3.411 -0.241 -18.482 1.00 0.00 C ATOM 177 C MET A 12 4.629 -0.633 -17.658 1.00 0.00 C ATOM 178 O MET A 12 4.609 -0.646 -16.430 1.00 0.00 O ATOM 179 CB MET A 12 2.169 0.062 -17.585 1.00 0.00 C ATOM 180 CG MET A 12 1.382 -1.180 -17.117 1.00 0.00 C ATOM 181 SD MET A 12 0.231 -0.861 -15.745 1.00 0.00 S ATOM 182 CE MET A 12 1.316 -1.495 -14.431 1.00 0.00 C ATOM 0 H MET A 12 3.022 -2.210 -18.964 1.00 0.00 H new ATOM 0 HA MET A 12 3.636 0.680 -19.020 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.501 0.615 -16.706 1.00 0.00 H new ATOM 0 HB3 MET A 12 1.493 0.715 -18.136 1.00 0.00 H new ATOM 0 HG2 MET A 12 0.821 -1.580 -17.962 1.00 0.00 H new ATOM 0 HG3 MET A 12 2.090 -1.950 -16.811 1.00 0.00 H new ATOM 0 HE1 MET A 12 1.175 -0.904 -13.526 1.00 0.00 H new ATOM 0 HE2 MET A 12 1.069 -2.537 -14.227 1.00 0.00 H new ATOM 0 HE3 MET A 12 2.355 -1.425 -14.752 1.00 0.00 H new ATOM 192 N GLU A 13 5.737 -0.964 -18.366 1.00 0.00 N ATOM 193 CA GLU A 13 7.034 -1.372 -17.831 1.00 0.00 C ATOM 194 C GLU A 13 8.024 -0.195 -17.813 1.00 0.00 C ATOM 195 O GLU A 13 7.649 0.923 -17.464 1.00 0.00 O ATOM 196 CB GLU A 13 7.543 -2.595 -18.653 1.00 0.00 C ATOM 197 CG GLU A 13 8.262 -3.673 -17.807 1.00 0.00 C ATOM 198 CD GLU A 13 8.928 -4.708 -18.706 1.00 0.00 C ATOM 199 OE1 GLU A 13 9.751 -4.277 -19.554 1.00 0.00 O ATOM 200 OE2 GLU A 13 8.647 -5.924 -18.553 1.00 0.00 O ATOM 0 H GLU A 13 5.736 -0.948 -19.386 1.00 0.00 H new ATOM 0 HA GLU A 13 6.937 -1.679 -16.790 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.696 -3.054 -19.162 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.225 -2.241 -19.426 1.00 0.00 H new ATOM 0 HG2 GLU A 13 9.010 -3.202 -17.169 1.00 0.00 H new ATOM 0 HG3 GLU A 13 7.545 -4.163 -17.149 1.00 0.00 H new ATOM 207 N GLU A 14 9.326 -0.389 -18.180 1.00 0.00 N ATOM 208 CA GLU A 14 10.357 0.643 -18.199 1.00 0.00 C ATOM 209 C GLU A 14 10.551 1.305 -19.575 1.00 0.00 C ATOM 210 O GLU A 14 9.892 0.977 -20.559 1.00 0.00 O ATOM 211 CB GLU A 14 11.706 0.083 -17.637 1.00 0.00 C ATOM 212 CG GLU A 14 11.803 -1.443 -17.379 1.00 0.00 C ATOM 213 CD GLU A 14 13.161 -1.800 -16.759 1.00 0.00 C ATOM 214 OE1 GLU A 14 14.197 -1.302 -17.280 1.00 0.00 O ATOM 215 OE2 GLU A 14 13.175 -2.560 -15.754 1.00 0.00 O ATOM 0 H GLU A 14 9.676 -1.300 -18.475 1.00 0.00 H new ATOM 0 HA GLU A 14 10.004 1.440 -17.544 1.00 0.00 H new ATOM 0 HB2 GLU A 14 12.498 0.356 -18.334 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.916 0.596 -16.698 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.999 -1.757 -16.713 1.00 0.00 H new ATOM 0 HG3 GLU A 14 11.671 -1.985 -18.315 1.00 0.00 H new ATOM 222 N ASN A 15 11.493 2.285 -19.656 1.00 0.00 N ATOM 223 CA ASN A 15 11.832 3.040 -20.854 1.00 0.00 C ATOM 224 C ASN A 15 13.266 2.640 -21.330 1.00 0.00 C ATOM 225 O ASN A 15 14.202 2.482 -20.557 1.00 0.00 O ATOM 226 CB ASN A 15 11.805 4.570 -20.546 1.00 0.00 C ATOM 227 CG ASN A 15 11.958 5.430 -21.802 1.00 0.00 C ATOM 228 OD1 ASN A 15 12.022 4.974 -22.938 1.00 0.00 O ATOM 229 ND2 ASN A 15 12.034 6.760 -21.620 1.00 0.00 N ATOM 0 H ASN A 15 12.047 2.567 -18.848 1.00 0.00 H new ATOM 0 HA ASN A 15 11.104 2.816 -21.634 1.00 0.00 H new ATOM 0 HB2 ASN A 15 10.866 4.820 -20.052 1.00 0.00 H new ATOM 0 HB3 ASN A 15 12.606 4.810 -19.847 1.00 0.00 H new ATOM 0 HD21 ASN A 15 12.144 7.379 -22.423 1.00 0.00 H new ATOM 0 HD22 ASN A 15 11.982 7.150 -20.679 1.00 0.00 H new HETATM 236 N NH2 A 16 13.473 2.543 -22.661 1.00 0.00 N TER 239 NH2 A 16