USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 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+ 157:sc= -0.0997 (180deg=-1.11) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= -0.792 USER MOD Single : A 13 ASN : amide:sc= -0.978 K(o=-0.98,f=-5.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -1.194 -4.745 0.221 1.00 0.00 N ATOM 2 CA GLU A 1 -1.039 -4.909 -1.254 1.00 0.00 C ATOM 3 C GLU A 1 -1.903 -6.071 -1.750 1.00 0.00 C ATOM 4 O GLU A 1 -1.404 -7.058 -2.260 1.00 0.00 O ATOM 5 CB GLU A 1 0.453 -5.200 -1.487 1.00 0.00 C ATOM 6 CG GLU A 1 0.906 -6.394 -0.635 1.00 0.00 C ATOM 7 CD GLU A 1 2.357 -6.739 -0.972 1.00 0.00 C ATOM 8 OE1 GLU A 1 2.686 -6.746 -2.146 1.00 0.00 O ATOM 9 OE2 GLU A 1 3.115 -6.996 -0.050 1.00 0.00 O ATOM 0 H1 GLU A 1 -0.361 -4.255 0.605 1.00 0.00 H new ATOM 0 H2 GLU A 1 -2.048 -4.185 0.420 1.00 0.00 H new ATOM 0 H3 GLU A 1 -1.281 -5.680 0.667 1.00 0.00 H new ATOM 0 HA GLU A 1 -1.359 -4.020 -1.798 1.00 0.00 H new ATOM 0 HB2 GLU A 1 0.628 -5.411 -2.542 1.00 0.00 H new ATOM 0 HB3 GLU A 1 1.045 -4.320 -1.235 1.00 0.00 H new ATOM 0 HG2 GLU A 1 0.815 -6.154 0.424 1.00 0.00 H new ATOM 0 HG3 GLU A 1 0.263 -7.254 -0.824 1.00 0.00 H new ATOM 17 N LEU A 2 -3.196 -5.960 -1.601 1.00 0.00 N ATOM 18 CA LEU A 2 -4.106 -7.057 -2.051 1.00 0.00 C ATOM 19 C LEU A 2 -3.953 -7.305 -3.556 1.00 0.00 C ATOM 20 O LEU A 2 -3.974 -8.436 -4.008 1.00 0.00 O ATOM 21 CB LEU A 2 -5.517 -6.559 -1.741 1.00 0.00 C ATOM 22 CG LEU A 2 -5.720 -6.496 -0.226 1.00 0.00 C ATOM 23 CD1 LEU A 2 -7.038 -5.788 0.081 1.00 0.00 C ATOM 24 CD2 LEU A 2 -5.759 -7.916 0.347 1.00 0.00 C ATOM 0 H LEU A 2 -3.664 -5.155 -1.186 1.00 0.00 H new ATOM 0 HA LEU A 2 -3.881 -7.999 -1.550 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -5.670 -5.573 -2.179 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.255 -7.225 -2.189 1.00 0.00 H new ATOM 0 HG LEU A 2 -4.896 -5.945 0.227 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -7.184 -5.743 1.160 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.011 -4.777 -0.324 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -7.861 -6.339 -0.373 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.904 -7.869 1.426 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -6.582 -8.469 -0.106 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -4.819 -8.422 0.129 1.00 0.00 H new ATOM 36 N LEU A 3 -3.815 -6.261 -4.332 1.00 0.00 N ATOM 37 CA LEU A 3 -3.680 -6.429 -5.805 1.00 0.00 C ATOM 38 C LEU A 3 -2.290 -5.988 -6.284 1.00 0.00 C ATOM 39 O LEU A 3 -1.648 -5.155 -5.673 1.00 0.00 O ATOM 40 CB LEU A 3 -4.778 -5.543 -6.402 1.00 0.00 C ATOM 41 CG LEU A 3 -6.151 -6.141 -6.077 1.00 0.00 C ATOM 42 CD1 LEU A 3 -7.250 -5.207 -6.590 1.00 0.00 C ATOM 43 CD2 LEU A 3 -6.293 -7.510 -6.754 1.00 0.00 C ATOM 0 H LEU A 3 -3.790 -5.295 -4.004 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.784 -7.470 -6.111 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.705 -4.533 -5.998 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.650 -5.465 -7.482 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.244 -6.259 -4.997 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.226 -5.633 -6.359 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.155 -4.234 -6.108 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.152 -5.088 -7.669 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.271 -7.932 -6.520 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.196 -7.394 -7.833 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.513 -8.179 -6.390 1.00 0.00 H new ATOM 55 N GLU A 4 -1.815 -6.566 -7.366 1.00 0.00 N ATOM 56 CA GLU A 4 -0.459 -6.219 -7.893 1.00 0.00 C ATOM 57 C GLU A 4 -0.236 -4.698 -7.974 1.00 0.00 C ATOM 58 O GLU A 4 0.858 -4.223 -7.731 1.00 0.00 O ATOM 59 CB GLU A 4 -0.376 -6.856 -9.295 1.00 0.00 C ATOM 60 CG GLU A 4 1.038 -6.674 -9.793 1.00 0.00 C ATOM 61 CD GLU A 4 1.309 -7.560 -11.017 1.00 0.00 C ATOM 62 OE1 GLU A 4 0.375 -8.171 -11.515 1.00 0.00 O ATOM 63 OE2 GLU A 4 2.453 -7.610 -11.439 1.00 0.00 O ATOM 0 H GLU A 4 -2.316 -7.269 -7.909 1.00 0.00 H new ATOM 0 HA GLU A 4 0.316 -6.595 -7.226 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -0.634 -7.914 -9.251 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.086 -6.383 -9.974 1.00 0.00 H new ATOM 0 HG2 GLU A 4 1.204 -5.628 -10.053 1.00 0.00 H new ATOM 0 HG3 GLU A 4 1.742 -6.921 -8.998 1.00 0.00 H new ATOM 70 N LEU A 5 -1.249 -3.936 -8.301 1.00 0.00 N ATOM 71 CA LEU A 5 -1.077 -2.471 -8.382 1.00 0.00 C ATOM 72 C LEU A 5 -2.170 -1.783 -7.582 1.00 0.00 C ATOM 73 O LEU A 5 -3.254 -2.305 -7.398 1.00 0.00 O ATOM 74 CB LEU A 5 -1.167 -2.124 -9.862 1.00 0.00 C ATOM 75 CG LEU A 5 -1.002 -0.614 -10.063 1.00 0.00 C ATOM 76 CD1 LEU A 5 -0.265 -0.358 -11.380 1.00 0.00 C ATOM 77 CD2 LEU A 5 -2.380 0.046 -10.116 1.00 0.00 C ATOM 0 H LEU A 5 -2.187 -4.275 -8.514 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.125 -2.140 -7.967 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.395 -2.658 -10.416 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.128 -2.448 -10.261 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.430 -0.195 -9.235 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.145 0.715 -11.527 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.716 -0.831 -11.346 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.841 -0.776 -12.206 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.264 1.120 -10.259 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.951 -0.371 -10.945 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.909 -0.140 -9.181 1.00 0.00 H new ATOM 89 N ASP A 6 -1.874 -0.612 -7.106 1.00 0.00 N ATOM 90 CA ASP A 6 -2.870 0.157 -6.292 1.00 0.00 C ATOM 91 C ASP A 6 -2.403 1.591 -6.000 1.00 0.00 C ATOM 92 O ASP A 6 -3.015 2.551 -6.428 1.00 0.00 O ATOM 93 CB ASP A 6 -3.076 -0.670 -5.003 1.00 0.00 C ATOM 94 CG ASP A 6 -4.250 -0.110 -4.188 1.00 0.00 C ATOM 95 OD1 ASP A 6 -4.680 0.998 -4.470 1.00 0.00 O ATOM 96 OD2 ASP A 6 -4.706 -0.807 -3.294 1.00 0.00 O ATOM 0 H ASP A 6 -0.978 -0.143 -7.243 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.808 0.286 -6.832 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -3.267 -1.712 -5.259 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.167 -0.651 -4.402 1.00 0.00 H new ATOM 101 N LYS A 7 -1.352 1.732 -5.268 1.00 0.00 N ATOM 102 CA LYS A 7 -0.816 3.039 -4.901 1.00 0.00 C ATOM 103 C LYS A 7 0.698 2.883 -4.686 1.00 0.00 C ATOM 104 O LYS A 7 1.448 2.729 -5.632 1.00 0.00 O ATOM 105 CB LYS A 7 -1.588 3.451 -3.618 1.00 0.00 C ATOM 106 CG LYS A 7 -2.270 2.283 -2.834 1.00 0.00 C ATOM 107 CD LYS A 7 -2.256 2.608 -1.335 1.00 0.00 C ATOM 108 CE LYS A 7 -3.672 2.912 -0.848 1.00 0.00 C ATOM 109 NZ LYS A 7 -3.583 2.836 0.636 1.00 0.00 N ATOM 0 H LYS A 7 -0.820 0.947 -4.893 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.944 3.813 -5.657 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.896 3.959 -2.947 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.354 4.175 -3.894 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.295 2.146 -3.179 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.743 1.347 -3.021 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.844 1.767 -0.777 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.607 3.464 -1.147 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.001 3.898 -1.175 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.389 2.191 -1.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.516 3.033 1.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.273 1.884 0.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.897 3.538 0.979 1.00 0.00 H new ATOM 123 N TRP A 8 1.143 2.863 -3.465 1.00 0.00 N ATOM 124 CA TRP A 8 2.588 2.649 -3.177 1.00 0.00 C ATOM 125 C TRP A 8 2.980 1.226 -3.585 1.00 0.00 C ATOM 126 O TRP A 8 4.134 0.924 -3.819 1.00 0.00 O ATOM 127 CB TRP A 8 2.701 2.830 -1.661 1.00 0.00 C ATOM 128 CG TRP A 8 1.813 1.868 -0.943 1.00 0.00 C ATOM 129 CD1 TRP A 8 0.633 2.182 -0.397 1.00 0.00 C ATOM 130 CD2 TRP A 8 2.013 0.447 -0.712 1.00 0.00 C ATOM 131 NE1 TRP A 8 0.099 1.051 0.200 1.00 0.00 N ATOM 132 CE2 TRP A 8 0.915 -0.048 0.027 1.00 0.00 C ATOM 133 CE3 TRP A 8 3.037 -0.442 -1.059 1.00 0.00 C ATOM 134 CZ2 TRP A 8 0.841 -1.389 0.411 1.00 0.00 C ATOM 135 CZ3 TRP A 8 2.967 -1.793 -0.681 1.00 0.00 C ATOM 136 CH2 TRP A 8 1.872 -2.263 0.058 1.00 0.00 C ATOM 0 H TRP A 8 0.558 2.988 -2.639 1.00 0.00 H new ATOM 0 HA TRP A 8 3.243 3.331 -3.719 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.734 2.680 -1.349 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.431 3.851 -1.391 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.171 3.158 -0.418 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -0.787 1.033 0.705 1.00 0.00 H new ATOM 0 HE3 TRP A 8 3.887 -0.086 -1.622 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -0.007 -1.747 0.976 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 3.759 -2.472 -0.960 1.00 0.00 H new ATOM 0 HH2 TRP A 8 1.826 -3.301 0.354 1.00 0.00 H new ATOM 147 N ALA A 9 2.010 0.351 -3.657 1.00 0.00 N ATOM 148 CA ALA A 9 2.277 -1.078 -4.037 1.00 0.00 C ATOM 149 C ALA A 9 3.156 -1.181 -5.283 1.00 0.00 C ATOM 150 O ALA A 9 3.858 -2.155 -5.479 1.00 0.00 O ATOM 151 CB ALA A 9 0.899 -1.709 -4.286 1.00 0.00 C ATOM 0 H ALA A 9 1.031 0.564 -3.467 1.00 0.00 H new ATOM 0 HA ALA A 9 2.822 -1.594 -3.247 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.023 -2.755 -4.568 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.301 -1.647 -3.377 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.394 -1.174 -5.090 1.00 0.00 H new ATOM 157 N SER A 10 3.133 -0.181 -6.105 1.00 0.00 N ATOM 158 CA SER A 10 3.979 -0.186 -7.326 1.00 0.00 C ATOM 159 C SER A 10 5.367 0.359 -6.981 1.00 0.00 C ATOM 160 O SER A 10 5.811 1.358 -7.515 1.00 0.00 O ATOM 161 CB SER A 10 3.275 0.738 -8.310 1.00 0.00 C ATOM 162 OG SER A 10 2.664 1.816 -7.609 1.00 0.00 O ATOM 0 H SER A 10 2.558 0.653 -5.985 1.00 0.00 H new ATOM 0 HA SER A 10 4.108 -1.186 -7.741 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.991 1.124 -9.036 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.522 0.183 -8.869 1.00 0.00 H new ATOM 0 HG SER A 10 2.213 2.408 -8.247 1.00 0.00 H new ATOM 168 N LEU A 11 6.047 -0.301 -6.088 1.00 0.00 N ATOM 169 CA LEU A 11 7.400 0.139 -5.679 1.00 0.00 C ATOM 170 C LEU A 11 8.308 -1.090 -5.556 1.00 0.00 C ATOM 171 O LEU A 11 7.831 -2.198 -5.399 1.00 0.00 O ATOM 172 CB LEU A 11 7.207 0.807 -4.304 1.00 0.00 C ATOM 173 CG LEU A 11 6.900 2.297 -4.482 1.00 0.00 C ATOM 174 CD1 LEU A 11 6.430 2.896 -3.147 1.00 0.00 C ATOM 175 CD2 LEU A 11 8.165 3.019 -4.958 1.00 0.00 C ATOM 0 H LEU A 11 5.712 -1.142 -5.618 1.00 0.00 H new ATOM 0 HA LEU A 11 7.859 0.822 -6.394 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.393 0.322 -3.766 1.00 0.00 H new ATOM 0 HB3 LEU A 11 8.106 0.682 -3.701 1.00 0.00 H new ATOM 0 HG LEU A 11 6.109 2.420 -5.222 1.00 0.00 H new ATOM 0 HD11 LEU A 11 6.213 3.956 -3.280 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.529 2.380 -2.814 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.214 2.777 -2.399 1.00 0.00 H new ATOM 0 HD21 LEU A 11 7.952 4.080 -5.086 1.00 0.00 H new ATOM 0 HD22 LEU A 11 8.955 2.895 -4.218 1.00 0.00 H new ATOM 0 HD23 LEU A 11 8.489 2.596 -5.909 1.00 0.00 H new ATOM 187 N TRP A 12 9.611 -0.912 -5.610 1.00 0.00 N ATOM 188 CA TRP A 12 10.561 -2.054 -5.477 1.00 0.00 C ATOM 189 C TRP A 12 10.391 -3.012 -6.660 1.00 0.00 C ATOM 190 O TRP A 12 10.659 -4.195 -6.556 1.00 0.00 O ATOM 191 CB TRP A 12 10.203 -2.772 -4.171 1.00 0.00 C ATOM 192 CG TRP A 12 9.816 -1.821 -3.046 1.00 0.00 C ATOM 193 CD1 TRP A 12 9.017 -2.139 -1.990 1.00 0.00 C ATOM 194 CD2 TRP A 12 10.194 -0.422 -2.844 1.00 0.00 C ATOM 195 NE1 TRP A 12 8.891 -1.036 -1.169 1.00 0.00 N ATOM 196 CE2 TRP A 12 9.596 0.044 -1.649 1.00 0.00 C ATOM 197 CE3 TRP A 12 10.987 0.475 -3.569 1.00 0.00 C ATOM 198 CZ2 TRP A 12 9.782 1.350 -1.194 1.00 0.00 C ATOM 199 CZ3 TRP A 12 11.179 1.791 -3.119 1.00 0.00 C ATOM 200 CH2 TRP A 12 10.577 2.227 -1.932 1.00 0.00 C ATOM 0 H TRP A 12 10.058 -0.005 -5.743 1.00 0.00 H new ATOM 0 HA TRP A 12 11.595 -1.708 -5.467 1.00 0.00 H new ATOM 0 HB2 TRP A 12 9.377 -3.459 -4.357 1.00 0.00 H new ATOM 0 HB3 TRP A 12 11.053 -3.375 -3.851 1.00 0.00 H new ATOM 0 HD1 TRP A 12 8.555 -3.101 -1.822 1.00 0.00 H new ATOM 0 HE1 TRP A 12 8.341 -1.023 -0.310 1.00 0.00 H new ATOM 0 HE3 TRP A 12 11.457 0.151 -4.486 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 9.314 1.679 -0.278 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 11.794 2.470 -3.691 1.00 0.00 H new ATOM 0 HH2 TRP A 12 10.728 3.240 -1.589 1.00 0.00 H new ATOM 211 N ASN A 13 9.949 -2.508 -7.787 1.00 0.00 N ATOM 212 CA ASN A 13 9.761 -3.382 -8.983 1.00 0.00 C ATOM 213 C ASN A 13 9.859 -2.553 -10.270 1.00 0.00 C ATOM 214 O ASN A 13 9.942 -3.151 -11.331 1.00 0.00 O ATOM 215 CB ASN A 13 8.358 -3.980 -8.822 1.00 0.00 C ATOM 216 CG ASN A 13 7.306 -2.865 -8.774 1.00 0.00 C ATOM 217 OD1 ASN A 13 7.638 -1.700 -8.681 1.00 0.00 O ATOM 218 ND2 ASN A 13 6.043 -3.180 -8.837 1.00 0.00 N ATOM 219 OXT ASN A 13 9.853 -1.338 -10.170 1.00 0.00 O ATOM 0 H ASN A 13 9.710 -1.526 -7.928 1.00 0.00 H new ATOM 0 HA ASN A 13 10.524 -4.157 -9.054 1.00 0.00 H new ATOM 0 HB2 ASN A 13 8.145 -4.654 -9.652 1.00 0.00 H new ATOM 0 HB3 ASN A 13 8.311 -4.573 -7.909 1.00 0.00 H new ATOM 0 HD21 ASN A 13 5.333 -2.448 -8.808 1.00 0.00 H new ATOM 0 HD22 ASN A 13 5.765 -4.158 -8.915 1.00 0.00 H new TER 226 ASN A 13