USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 121 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 14 LYS NZ :NH3+ -163:sc= 0.4! (180deg=-0.222) USER MOD Single : A 15 ASN : amide:sc= -0.402 K(o=-0.4,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 49 N ALA A 4 -1.014 -1.595 2.309 1.00 0.00 N ATOM 50 CA ALA A 4 0.118 -2.469 2.074 1.00 0.00 C ATOM 51 C ALA A 4 1.069 -1.826 1.075 1.00 0.00 C ATOM 52 O ALA A 4 2.287 -1.997 1.158 1.00 0.00 O ATOM 53 CB ALA A 4 -0.386 -3.804 1.526 1.00 0.00 C ATOM 0 HA ALA A 4 0.651 -2.636 3.010 1.00 0.00 H new ATOM 0 HB1 ALA A 4 0.461 -4.467 1.347 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.060 -4.263 2.250 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.919 -3.635 0.590 1.00 0.00 H new ATOM 59 N ILE A 5 0.503 -1.089 0.129 1.00 0.00 N ATOM 60 CA ILE A 5 1.299 -0.431 -0.893 1.00 0.00 C ATOM 61 C ILE A 5 1.951 0.844 -0.357 1.00 0.00 C ATOM 62 O ILE A 5 3.121 1.113 -0.630 1.00 0.00 O ATOM 63 CB ILE A 5 0.419 -0.115 -2.119 1.00 0.00 C ATOM 64 CG1 ILE A 5 -0.019 1.358 -2.117 1.00 0.00 C ATOM 65 CG2 ILE A 5 -0.836 -0.995 -2.099 1.00 0.00 C ATOM 66 CD1 ILE A 5 -0.924 1.628 -3.327 1.00 0.00 C ATOM 0 H ILE A 5 -0.502 -0.933 0.050 1.00 0.00 H new ATOM 0 HA ILE A 5 2.099 -1.108 -1.192 1.00 0.00 H new ATOM 0 HB ILE A 5 1.008 -0.314 -3.014 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -0.551 1.588 -1.194 1.00 0.00 H new ATOM 0 HG13 ILE A 5 0.855 2.008 -2.152 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -1.454 -0.767 -2.968 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -0.545 -2.045 -2.126 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -1.403 -0.799 -1.189 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -1.234 2.673 -3.324 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.377 1.414 -4.245 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.805 0.988 -3.272 1.00 0.00 H new ATOM 78 N LEU A 6 1.192 1.639 0.389 1.00 0.00 N ATOM 79 CA LEU A 6 1.721 2.889 0.921 1.00 0.00 C ATOM 80 C LEU A 6 2.848 2.651 1.923 1.00 0.00 C ATOM 81 O LEU A 6 3.892 3.280 1.831 1.00 0.00 O ATOM 82 CB LEU A 6 0.599 3.708 1.573 1.00 0.00 C ATOM 83 CG LEU A 6 -0.454 4.091 0.519 1.00 0.00 C ATOM 84 CD1 LEU A 6 -1.590 4.863 1.191 1.00 0.00 C ATOM 85 CD2 LEU A 6 0.191 4.978 -0.553 1.00 0.00 C ATOM 0 H LEU A 6 0.222 1.444 0.636 1.00 0.00 H new ATOM 0 HA LEU A 6 2.137 3.450 0.084 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.133 3.131 2.371 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.012 4.607 2.030 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.847 3.185 0.057 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.337 5.135 0.445 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.052 4.238 1.956 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.192 5.767 1.652 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.556 5.249 -1.299 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.584 5.882 -0.089 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.004 4.434 -1.034 1.00 0.00 H new ATOM 97 N PRO A 7 2.666 1.768 2.872 1.00 0.00 N ATOM 98 CA PRO A 7 3.707 1.485 3.903 1.00 0.00 C ATOM 99 C PRO A 7 5.089 1.319 3.291 1.00 0.00 C ATOM 100 O PRO A 7 6.072 1.883 3.780 1.00 0.00 O ATOM 101 CB PRO A 7 3.249 0.180 4.546 1.00 0.00 C ATOM 102 CG PRO A 7 1.777 0.107 4.317 1.00 0.00 C ATOM 103 CD PRO A 7 1.466 0.938 3.067 1.00 0.00 C ATOM 0 HA PRO A 7 3.801 2.306 4.614 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.757 -0.675 4.099 1.00 0.00 H new ATOM 0 HB3 PRO A 7 3.480 0.167 5.611 1.00 0.00 H new ATOM 0 HG2 PRO A 7 1.461 -0.927 4.179 1.00 0.00 H new ATOM 0 HG3 PRO A 7 1.235 0.494 5.180 1.00 0.00 H new ATOM 0 HD2 PRO A 7 1.279 0.301 2.203 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.577 1.552 3.209 1.00 0.00 H new ATOM 111 N LEU A 8 5.153 0.536 2.223 1.00 0.00 N ATOM 112 CA LEU A 8 6.412 0.284 1.536 1.00 0.00 C ATOM 113 C LEU A 8 7.070 1.593 1.135 1.00 0.00 C ATOM 114 O LEU A 8 8.279 1.770 1.292 1.00 0.00 O ATOM 115 CB LEU A 8 6.171 -0.536 0.269 1.00 0.00 C ATOM 116 CG LEU A 8 5.326 -1.773 0.589 1.00 0.00 C ATOM 117 CD1 LEU A 8 4.802 -2.389 -0.708 1.00 0.00 C ATOM 118 CD2 LEU A 8 6.194 -2.798 1.324 1.00 0.00 C ATOM 0 H LEU A 8 4.347 0.064 1.813 1.00 0.00 H new ATOM 0 HA LEU A 8 7.060 -0.264 2.220 1.00 0.00 H new ATOM 0 HB2 LEU A 8 5.664 0.076 -0.477 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.125 -0.840 -0.162 1.00 0.00 H new ATOM 0 HG LEU A 8 4.483 -1.485 1.217 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.201 -3.269 -0.476 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.188 -1.659 -1.235 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.642 -2.679 -1.338 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.598 -3.681 1.555 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.035 -3.083 0.692 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.568 -2.361 2.250 1.00 0.00 H new ATOM 130 N ALA A 9 6.270 2.499 0.595 1.00 0.00 N ATOM 131 CA ALA A 9 6.792 3.786 0.145 1.00 0.00 C ATOM 132 C ALA A 9 7.189 4.650 1.329 1.00 0.00 C ATOM 133 O ALA A 9 8.155 5.411 1.256 1.00 0.00 O ATOM 134 CB ALA A 9 5.743 4.524 -0.697 1.00 0.00 C ATOM 0 H ALA A 9 5.267 2.373 0.457 1.00 0.00 H new ATOM 0 HA ALA A 9 7.675 3.595 -0.465 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.148 5.482 -1.025 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.486 3.921 -1.568 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.849 4.694 -0.097 1.00 0.00 H new ATOM 140 N LEU A 10 6.433 4.531 2.407 1.00 0.00 N ATOM 141 CA LEU A 10 6.692 5.306 3.610 1.00 0.00 C ATOM 142 C LEU A 10 8.053 4.952 4.190 1.00 0.00 C ATOM 143 O LEU A 10 8.728 5.799 4.780 1.00 0.00 O ATOM 144 CB LEU A 10 5.593 5.033 4.644 1.00 0.00 C ATOM 145 CG LEU A 10 4.598 6.199 4.665 1.00 0.00 C ATOM 146 CD1 LEU A 10 3.854 6.277 3.334 1.00 0.00 C ATOM 147 CD2 LEU A 10 3.592 5.988 5.790 1.00 0.00 C ATOM 0 H LEU A 10 5.632 3.903 2.474 1.00 0.00 H new ATOM 0 HA LEU A 10 6.692 6.365 3.354 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.075 4.105 4.401 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.035 4.902 5.632 1.00 0.00 H new ATOM 0 HG LEU A 10 5.144 7.128 4.826 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.150 7.108 3.359 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.569 6.431 2.526 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.311 5.347 3.165 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.884 6.817 5.805 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.054 5.054 5.627 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.117 5.942 6.744 1.00 0.00 H new ATOM 159 N GLY A 11 8.447 3.699 4.024 1.00 0.00 N ATOM 160 CA GLY A 11 9.730 3.241 4.538 1.00 0.00 C ATOM 161 C GLY A 11 10.847 3.567 3.567 1.00 0.00 C ATOM 162 O GLY A 11 11.857 4.152 3.949 1.00 0.00 O ATOM 0 H GLY A 11 7.902 2.985 3.541 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.930 3.712 5.501 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.695 2.165 4.710 1.00 0.00 H new ATOM 166 N ALA A 12 10.662 3.203 2.303 1.00 0.00 N ATOM 167 CA ALA A 12 11.671 3.493 1.298 1.00 0.00 C ATOM 168 C ALA A 12 12.066 4.949 1.432 1.00 0.00 C ATOM 169 O ALA A 12 13.240 5.307 1.333 1.00 0.00 O ATOM 170 CB ALA A 12 11.128 3.236 -0.105 1.00 0.00 C ATOM 0 H ALA A 12 9.836 2.715 1.956 1.00 0.00 H new ATOM 0 HA ALA A 12 12.534 2.844 1.450 1.00 0.00 H new ATOM 0 HB1 ALA A 12 11.900 3.460 -0.841 1.00 0.00 H new ATOM 0 HB2 ALA A 12 10.833 2.191 -0.195 1.00 0.00 H new ATOM 0 HB3 ALA A 12 10.262 3.874 -0.283 1.00 0.00 H new ATOM 176 N LEU A 13 11.064 5.777 1.698 1.00 0.00 N ATOM 177 CA LEU A 13 11.283 7.197 1.891 1.00 0.00 C ATOM 178 C LEU A 13 12.308 7.394 2.996 1.00 0.00 C ATOM 179 O LEU A 13 13.249 8.173 2.850 1.00 0.00 O ATOM 180 CB LEU A 13 9.961 7.877 2.272 1.00 0.00 C ATOM 181 CG LEU A 13 10.211 9.330 2.700 1.00 0.00 C ATOM 182 CD1 LEU A 13 10.909 10.103 1.570 1.00 0.00 C ATOM 183 CD2 LEU A 13 8.870 10.004 3.007 1.00 0.00 C ATOM 0 H LEU A 13 10.091 5.485 1.784 1.00 0.00 H new ATOM 0 HA LEU A 13 11.654 7.643 0.968 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.275 7.853 1.425 1.00 0.00 H new ATOM 0 HB3 LEU A 13 9.483 7.329 3.084 1.00 0.00 H new ATOM 0 HG LEU A 13 10.847 9.334 3.586 1.00 0.00 H new ATOM 0 HD11 LEU A 13 11.081 11.132 1.885 1.00 0.00 H new ATOM 0 HD12 LEU A 13 11.864 9.629 1.341 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.278 10.097 0.681 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.043 11.036 3.311 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.243 9.989 2.116 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.369 9.467 3.813 1.00 0.00 H new ATOM 195 N LYS A 14 12.136 6.669 4.098 1.00 0.00 N ATOM 196 CA LYS A 14 13.065 6.769 5.203 1.00 0.00 C ATOM 197 C LYS A 14 14.464 6.384 4.745 1.00 0.00 C ATOM 198 O LYS A 14 15.459 6.832 5.314 1.00 0.00 O ATOM 199 CB LYS A 14 12.617 5.838 6.327 1.00 0.00 C ATOM 200 CG LYS A 14 11.158 6.121 6.711 1.00 0.00 C ATOM 201 CD LYS A 14 10.827 7.605 6.512 1.00 0.00 C ATOM 202 CE LYS A 14 9.487 7.919 7.178 1.00 0.00 C ATOM 203 NZ LYS A 14 8.556 6.772 6.985 1.00 0.00 N1+ ATOM 0 H LYS A 14 11.368 6.014 4.243 1.00 0.00 H new ATOM 0 HA LYS A 14 13.083 7.797 5.565 1.00 0.00 H new ATOM 0 HB2 LYS A 14 12.721 4.800 6.011 1.00 0.00 H new ATOM 0 HB3 LYS A 14 13.261 5.972 7.196 1.00 0.00 H new ATOM 0 HG2 LYS A 14 10.491 5.509 6.104 1.00 0.00 H new ATOM 0 HG3 LYS A 14 10.989 5.841 7.751 1.00 0.00 H new ATOM 0 HD2 LYS A 14 11.614 8.225 6.942 1.00 0.00 H new ATOM 0 HD3 LYS A 14 10.781 7.840 5.449 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.633 8.108 8.242 1.00 0.00 H new ATOM 0 HE3 LYS A 14 9.059 8.825 6.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.581 7.081 7.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.628 6.427 6.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.808 6.006 7.642 1.00 0.00 H new ATOM 217 N ASN A 15 14.539 5.554 3.711 1.00 0.00 N ATOM 218 CA ASN A 15 15.832 5.126 3.194 1.00 0.00 C ATOM 219 C ASN A 15 16.421 6.195 2.282 1.00 0.00 C ATOM 220 O ASN A 15 17.562 6.074 1.834 1.00 0.00 O ATOM 221 CB ASN A 15 15.704 3.814 2.418 1.00 0.00 C ATOM 222 CG ASN A 15 17.070 3.141 2.309 1.00 0.00 C ATOM 223 OD1 ASN A 15 18.082 3.690 2.755 1.00 0.00 O ATOM 224 ND2 ASN A 15 17.161 1.968 1.753 1.00 0.00 N ATOM 0 H ASN A 15 13.732 5.169 3.220 1.00 0.00 H new ATOM 0 HA ASN A 15 16.495 4.970 4.045 1.00 0.00 H new ATOM 0 HB2 ASN A 15 15.001 3.150 2.921 1.00 0.00 H new ATOM 0 HB3 ASN A 15 15.303 4.007 1.423 1.00 0.00 H new ATOM 0 HD21 ASN A 15 18.067 1.504 1.686 1.00 0.00 H new ATOM 0 HD22 ASN A 15 16.326 1.512 1.384 1.00 0.00 H new ATOM 231 N LEU A 16 15.643 7.239 2.003 1.00 0.00 N ATOM 232 CA LEU A 16 16.112 8.316 1.138 1.00 0.00 C ATOM 233 C LEU A 16 16.451 9.558 1.953 1.00 0.00 C ATOM 234 O LEU A 16 17.361 10.310 1.606 1.00 0.00 O ATOM 235 CB LEU A 16 15.037 8.654 0.093 1.00 0.00 C ATOM 236 CG LEU A 16 15.309 7.891 -1.215 1.00 0.00 C ATOM 237 CD1 LEU A 16 16.544 8.466 -1.914 1.00 0.00 C ATOM 238 CD2 LEU A 16 15.543 6.404 -0.912 1.00 0.00 C ATOM 0 H LEU A 16 14.695 7.361 2.360 1.00 0.00 H new ATOM 0 HA LEU A 16 17.016 7.980 0.631 1.00 0.00 H new ATOM 0 HB2 LEU A 16 14.051 8.392 0.477 1.00 0.00 H new ATOM 0 HB3 LEU A 16 15.030 9.727 -0.098 1.00 0.00 H new ATOM 0 HG LEU A 16 14.444 7.998 -1.869 1.00 0.00 H new ATOM 0 HD11 LEU A 16 16.727 7.918 -2.838 1.00 0.00 H new ATOM 0 HD12 LEU A 16 16.376 9.518 -2.143 1.00 0.00 H new ATOM 0 HD13 LEU A 16 17.410 8.371 -1.259 1.00 0.00 H new ATOM 0 HD21 LEU A 16 15.735 5.869 -1.842 1.00 0.00 H new ATOM 0 HD22 LEU A 16 16.402 6.299 -0.249 1.00 0.00 H new ATOM 0 HD23 LEU A 16 14.659 5.987 -0.430 1.00 0.00 H new ATOM 250 N ILE A 17 15.718 9.771 3.035 1.00 0.00 N ATOM 251 CA ILE A 17 15.946 10.931 3.891 1.00 0.00 C ATOM 252 C ILE A 17 16.947 10.602 4.997 1.00 0.00 C ATOM 253 O ILE A 17 17.839 11.398 5.294 1.00 0.00 O ATOM 254 CB ILE A 17 14.614 11.399 4.501 1.00 0.00 C ATOM 255 CG1 ILE A 17 14.870 12.561 5.467 1.00 0.00 C ATOM 256 CG2 ILE A 17 13.945 10.250 5.263 1.00 0.00 C ATOM 257 CD1 ILE A 17 13.547 13.013 6.089 1.00 0.00 C ATOM 0 H ILE A 17 14.962 9.159 3.343 1.00 0.00 H new ATOM 0 HA ILE A 17 16.363 11.734 3.283 1.00 0.00 H new ATOM 0 HB ILE A 17 13.956 11.725 3.695 1.00 0.00 H new ATOM 0 HG12 ILE A 17 15.564 12.251 6.249 1.00 0.00 H new ATOM 0 HG13 ILE A 17 15.337 13.391 4.937 1.00 0.00 H new ATOM 0 HG21 ILE A 17 13.003 10.596 5.689 1.00 0.00 H new ATOM 0 HG22 ILE A 17 13.752 9.424 4.579 1.00 0.00 H new ATOM 0 HG23 ILE A 17 14.603 9.912 6.063 1.00 0.00 H new ATOM 0 HD11 ILE A 17 13.731 13.839 6.776 1.00 0.00 H new ATOM 0 HD12 ILE A 17 12.868 13.340 5.302 1.00 0.00 H new ATOM 0 HD13 ILE A 17 13.098 12.182 6.633 1.00 0.00 H new