USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 107 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 Set 1.1: A 41 ASN : amide:sc= -0.0731 K(o=-0.075,f=-2.1!) USER MOD Set 1.2: A 44 GLN : amide:sc=-0.00143 K(o=-0.075,f=-2!) USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 41 N ARG A 36 2.703 11.616 -0.531 1.00 0.00 N ATOM 42 CA ARG A 36 2.442 10.329 0.173 1.00 0.00 C ATOM 43 C ARG A 36 1.048 9.805 -0.176 1.00 0.00 C ATOM 44 O ARG A 36 0.797 8.616 -0.155 1.00 0.00 O ATOM 45 CB ARG A 36 2.535 10.657 1.663 1.00 0.00 C ATOM 46 CG ARG A 36 2.072 9.449 2.485 1.00 0.00 C ATOM 47 CD ARG A 36 2.715 8.171 1.936 1.00 0.00 C ATOM 48 NE ARG A 36 4.161 8.293 2.275 1.00 0.00 N ATOM 49 CZ ARG A 36 4.984 8.859 1.433 1.00 0.00 C ATOM 50 NH1 ARG A 36 5.208 8.310 0.270 1.00 0.00 N ATOM 51 NH2 ARG A 36 5.583 9.973 1.755 1.00 0.00 N ATOM 0 HA ARG A 36 3.153 9.555 -0.116 1.00 0.00 H new ATOM 0 HB2 ARG A 36 3.561 10.917 1.925 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.918 11.525 1.894 1.00 0.00 H new ATOM 0 HG2 ARG A 36 2.345 9.584 3.532 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.986 9.366 2.447 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.277 7.282 2.389 1.00 0.00 H new ATOM 0 HD3 ARG A 36 2.567 8.086 0.859 1.00 0.00 H new ATOM 0 HE ARG A 36 4.508 7.935 3.165 1.00 0.00 H new ATOM 0 HH11 ARG A 36 4.740 7.439 0.019 1.00 0.00 H new ATOM 0 HH12 ARG A 36 5.851 8.752 -0.387 1.00 0.00 H new ATOM 0 HH21 ARG A 36 5.409 10.402 2.664 1.00 0.00 H new ATOM 0 HH22 ARG A 36 6.226 10.415 1.098 1.00 0.00 H new ATOM 65 N ILE A 37 0.137 10.680 -0.503 1.00 0.00 N ATOM 66 CA ILE A 37 -1.235 10.222 -0.859 1.00 0.00 C ATOM 67 C ILE A 37 -1.140 9.124 -1.916 1.00 0.00 C ATOM 68 O ILE A 37 -1.997 8.271 -2.023 1.00 0.00 O ATOM 69 CB ILE A 37 -1.936 11.458 -1.426 1.00 0.00 C ATOM 70 CG1 ILE A 37 -2.035 12.532 -0.341 1.00 0.00 C ATOM 71 CG2 ILE A 37 -3.339 11.078 -1.899 1.00 0.00 C ATOM 72 CD1 ILE A 37 -2.553 13.832 -0.961 1.00 0.00 C ATOM 0 H ILE A 37 0.283 11.689 -0.539 1.00 0.00 H new ATOM 0 HA ILE A 37 -1.778 9.812 -0.007 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.363 11.846 -2.268 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -2.705 12.202 0.453 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -1.058 12.697 0.114 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -3.838 11.959 -2.303 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -3.267 10.314 -2.674 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -3.914 10.689 -1.058 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -2.625 14.599 -0.190 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -1.866 14.163 -1.740 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -3.538 13.661 -1.395 1.00 0.00 H new ATOM 84 N TRP A 38 -0.088 9.134 -2.688 1.00 0.00 N ATOM 85 CA TRP A 38 0.079 8.084 -3.729 1.00 0.00 C ATOM 86 C TRP A 38 0.355 6.740 -3.054 1.00 0.00 C ATOM 87 O TRP A 38 -0.019 5.695 -3.549 1.00 0.00 O ATOM 88 CB TRP A 38 1.277 8.538 -4.561 1.00 0.00 C ATOM 89 CG TRP A 38 0.900 9.758 -5.337 1.00 0.00 C ATOM 90 CD1 TRP A 38 1.448 10.985 -5.176 1.00 0.00 C ATOM 91 CD2 TRP A 38 -0.101 9.891 -6.388 1.00 0.00 C ATOM 92 NE1 TRP A 38 0.849 11.862 -6.063 1.00 0.00 N ATOM 93 CE2 TRP A 38 -0.112 11.234 -6.832 1.00 0.00 C ATOM 94 CE3 TRP A 38 -0.988 8.984 -6.995 1.00 0.00 C ATOM 95 CZ2 TRP A 38 -0.975 11.663 -7.842 1.00 0.00 C ATOM 96 CZ3 TRP A 38 -1.859 9.412 -8.011 1.00 0.00 C ATOM 97 CH2 TRP A 38 -1.851 10.749 -8.434 1.00 0.00 C ATOM 0 H TRP A 38 0.662 9.824 -2.642 1.00 0.00 H new ATOM 0 HA TRP A 38 -0.808 7.955 -4.349 1.00 0.00 H new ATOM 0 HB2 TRP A 38 2.126 8.753 -3.912 1.00 0.00 H new ATOM 0 HB3 TRP A 38 1.587 7.743 -5.239 1.00 0.00 H new ATOM 0 HD1 TRP A 38 2.226 11.238 -4.471 1.00 0.00 H new ATOM 0 HE1 TRP A 38 1.088 12.851 -6.140 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -1.000 7.952 -6.678 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -0.966 12.694 -8.164 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -2.538 8.708 -8.469 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -2.521 11.072 -9.217 1.00 0.00 H new ATOM 108 N LEU A 39 0.994 6.762 -1.915 1.00 0.00 N ATOM 109 CA LEU A 39 1.278 5.490 -1.196 1.00 0.00 C ATOM 110 C LEU A 39 -0.029 4.915 -0.651 1.00 0.00 C ATOM 111 O LEU A 39 -0.189 3.719 -0.516 1.00 0.00 O ATOM 112 CB LEU A 39 2.211 5.881 -0.049 1.00 0.00 C ATOM 113 CG LEU A 39 2.698 4.618 0.665 1.00 0.00 C ATOM 114 CD1 LEU A 39 3.750 3.919 -0.197 1.00 0.00 C ATOM 115 CD2 LEU A 39 3.313 4.997 2.014 1.00 0.00 C ATOM 0 H LEU A 39 1.331 7.607 -1.453 1.00 0.00 H new ATOM 0 HA LEU A 39 1.727 4.733 -1.839 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.061 6.445 -0.433 1.00 0.00 H new ATOM 0 HB3 LEU A 39 1.689 6.531 0.654 1.00 0.00 H new ATOM 0 HG LEU A 39 1.856 3.946 0.827 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.097 3.019 0.311 1.00 0.00 H new ATOM 0 HD12 LEU A 39 3.312 3.647 -1.157 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.592 4.592 -0.360 1.00 0.00 H new ATOM 0 HD21 LEU A 39 3.659 4.097 2.522 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.155 5.670 1.854 1.00 0.00 H new ATOM 0 HD23 LEU A 39 2.563 5.494 2.629 1.00 0.00 H new ATOM 127 N HIS A 40 -0.966 5.769 -0.341 1.00 0.00 N ATOM 128 CA HIS A 40 -2.270 5.287 0.193 1.00 0.00 C ATOM 129 C HIS A 40 -3.035 4.535 -0.898 1.00 0.00 C ATOM 130 O HIS A 40 -3.695 3.547 -0.642 1.00 0.00 O ATOM 131 CB HIS A 40 -3.022 6.554 0.605 1.00 0.00 C ATOM 132 CG HIS A 40 -4.345 6.174 1.211 1.00 0.00 C ATOM 133 ND1 HIS A 40 -4.440 5.522 2.430 1.00 0.00 N ATOM 134 CD2 HIS A 40 -5.636 6.347 0.777 1.00 0.00 C ATOM 135 CE1 HIS A 40 -5.747 5.327 2.685 1.00 0.00 C ATOM 136 NE2 HIS A 40 -6.519 5.811 1.708 1.00 0.00 N ATOM 0 H HIS A 40 -0.884 6.781 -0.435 1.00 0.00 H new ATOM 0 HA HIS A 40 -2.149 4.599 1.029 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.431 7.124 1.322 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -3.177 7.196 -0.262 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -5.922 6.827 -0.147 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -6.125 4.839 3.571 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -7.537 5.792 1.656 1.00 0.00 H new ATOM 144 N ASN A 41 -2.944 4.992 -2.116 1.00 0.00 N ATOM 145 CA ASN A 41 -3.658 4.304 -3.229 1.00 0.00 C ATOM 146 C ASN A 41 -3.043 2.924 -3.470 1.00 0.00 C ATOM 147 O ASN A 41 -3.733 1.970 -3.774 1.00 0.00 O ATOM 148 CB ASN A 41 -3.451 5.203 -4.449 1.00 0.00 C ATOM 149 CG ASN A 41 -4.348 4.726 -5.593 1.00 0.00 C ATOM 150 OD1 ASN A 41 -5.095 3.781 -5.442 1.00 0.00 O ATOM 151 ND2 ASN A 41 -4.305 5.347 -6.741 1.00 0.00 N ATOM 0 H ASN A 41 -2.405 5.814 -2.390 1.00 0.00 H new ATOM 0 HA ASN A 41 -4.715 4.151 -3.012 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -3.685 6.237 -4.196 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -2.406 5.180 -4.758 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -4.899 5.038 -7.511 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -3.677 6.141 -6.868 1.00 0.00 H new ATOM 158 N LEU A 42 -1.750 2.811 -3.336 1.00 0.00 N ATOM 159 CA LEU A 42 -1.087 1.494 -3.555 1.00 0.00 C ATOM 160 C LEU A 42 -1.586 0.474 -2.528 1.00 0.00 C ATOM 161 O LEU A 42 -1.749 -0.692 -2.826 1.00 0.00 O ATOM 162 CB LEU A 42 0.404 1.767 -3.362 1.00 0.00 C ATOM 163 CG LEU A 42 1.199 0.499 -3.677 1.00 0.00 C ATOM 164 CD1 LEU A 42 1.161 0.234 -5.183 1.00 0.00 C ATOM 165 CD2 LEU A 42 2.650 0.683 -3.229 1.00 0.00 C ATOM 0 H LEU A 42 -1.123 3.575 -3.084 1.00 0.00 H new ATOM 0 HA LEU A 42 -1.301 1.081 -4.541 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.723 2.580 -4.014 1.00 0.00 H new ATOM 0 HB3 LEU A 42 0.597 2.085 -2.337 1.00 0.00 H new ATOM 0 HG LEU A 42 0.759 -0.346 -3.148 1.00 0.00 H new ATOM 0 HD11 LEU A 42 1.728 -0.670 -5.408 1.00 0.00 H new ATOM 0 HD12 LEU A 42 0.127 0.103 -5.503 1.00 0.00 H new ATOM 0 HD13 LEU A 42 1.601 1.079 -5.712 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.217 -0.220 -3.453 1.00 0.00 H new ATOM 0 HD22 LEU A 42 3.090 1.528 -3.758 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.678 0.872 -2.156 1.00 0.00 H new ATOM 177 N GLY A 43 -1.828 0.904 -1.320 1.00 0.00 N ATOM 178 CA GLY A 43 -2.315 -0.041 -0.276 1.00 0.00 C ATOM 179 C GLY A 43 -3.588 -0.731 -0.768 1.00 0.00 C ATOM 180 O GLY A 43 -3.837 -1.884 -0.471 1.00 0.00 O ATOM 0 H GLY A 43 -1.710 1.869 -1.011 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.548 -0.783 -0.056 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.515 0.496 0.651 1.00 0.00 H new ATOM 184 N GLN A 44 -4.395 -0.037 -1.520 1.00 0.00 N ATOM 185 CA GLN A 44 -5.652 -0.653 -2.034 1.00 0.00 C ATOM 186 C GLN A 44 -5.324 -1.838 -2.946 1.00 0.00 C ATOM 187 O GLN A 44 -6.055 -2.808 -3.006 1.00 0.00 O ATOM 188 CB GLN A 44 -6.342 0.459 -2.823 1.00 0.00 C ATOM 189 CG GLN A 44 -6.709 1.603 -1.875 1.00 0.00 C ATOM 190 CD GLN A 44 -7.336 2.748 -2.674 1.00 0.00 C ATOM 191 OE1 GLN A 44 -7.218 2.798 -3.882 1.00 0.00 O ATOM 192 NE2 GLN A 44 -8.004 3.676 -2.044 1.00 0.00 N ATOM 0 H GLN A 44 -4.239 0.931 -1.802 1.00 0.00 H new ATOM 0 HA GLN A 44 -6.284 -1.036 -1.233 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -5.683 0.823 -3.612 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -7.238 0.073 -3.309 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.407 1.250 -1.116 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -5.820 1.955 -1.352 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -8.103 3.634 -1.030 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -8.427 4.443 -2.566 1.00 0.00 H new ATOM 201 N HIS A 45 -4.231 -1.771 -3.655 1.00 0.00 N ATOM 202 CA HIS A 45 -3.861 -2.899 -4.556 1.00 0.00 C ATOM 203 C HIS A 45 -3.641 -4.171 -3.735 1.00 0.00 C ATOM 204 O HIS A 45 -4.037 -5.251 -4.125 1.00 0.00 O ATOM 205 CB HIS A 45 -2.560 -2.460 -5.230 1.00 0.00 C ATOM 206 CG HIS A 45 -2.153 -3.493 -6.246 1.00 0.00 C ATOM 207 ND1 HIS A 45 -2.891 -3.730 -7.394 1.00 0.00 N ATOM 208 CD2 HIS A 45 -1.090 -4.360 -6.299 1.00 0.00 C ATOM 209 CE1 HIS A 45 -2.271 -4.705 -8.082 1.00 0.00 C ATOM 210 NE2 HIS A 45 -1.167 -5.125 -7.459 1.00 0.00 N ATOM 0 H HIS A 45 -3.579 -0.986 -3.650 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.639 -3.121 -5.287 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -2.696 -1.492 -5.713 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.774 -2.337 -4.485 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -0.312 -4.437 -5.554 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -2.623 -5.100 -9.023 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -0.519 -5.850 -7.767 1.00 0.00 H new ATOM 218 N ILE A 46 -3.014 -4.048 -2.597 1.00 0.00 N ATOM 219 CA ILE A 46 -2.773 -5.249 -1.747 1.00 0.00 C ATOM 220 C ILE A 46 -4.107 -5.837 -1.284 1.00 0.00 C ATOM 221 O ILE A 46 -4.265 -7.034 -1.169 1.00 0.00 O ATOM 222 CB ILE A 46 -1.972 -4.734 -0.551 1.00 0.00 C ATOM 223 CG1 ILE A 46 -0.657 -4.122 -1.038 1.00 0.00 C ATOM 224 CG2 ILE A 46 -1.675 -5.897 0.396 1.00 0.00 C ATOM 225 CD1 ILE A 46 0.050 -3.441 0.133 1.00 0.00 C ATOM 0 H ILE A 46 -2.659 -3.170 -2.219 1.00 0.00 H new ATOM 0 HA ILE A 46 -2.243 -6.037 -2.282 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.550 -3.973 -0.026 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -0.018 -4.896 -1.462 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -0.851 -3.399 -1.830 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -1.104 -5.534 1.250 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -2.612 -6.331 0.744 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -1.097 -6.656 -0.131 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.987 -3.004 -0.212 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -0.589 -2.656 0.537 1.00 0.00 H new ATOM 0 HD13 ILE A 46 0.257 -4.176 0.911 1.00 0.00 H new ATOM 237 N TYR A 47 -5.065 -4.996 -1.018 1.00 0.00 N ATOM 238 CA TYR A 47 -6.393 -5.495 -0.560 1.00 0.00 C ATOM 239 C TYR A 47 -7.072 -6.295 -1.677 1.00 0.00 C ATOM 240 O TYR A 47 -7.853 -7.192 -1.427 1.00 0.00 O ATOM 241 CB TYR A 47 -7.196 -4.231 -0.241 1.00 0.00 C ATOM 242 CG TYR A 47 -6.588 -3.507 0.943 1.00 0.00 C ATOM 243 CD1 TYR A 47 -5.465 -4.030 1.601 1.00 0.00 C ATOM 244 CD2 TYR A 47 -7.154 -2.304 1.383 1.00 0.00 C ATOM 245 CE1 TYR A 47 -4.912 -3.350 2.693 1.00 0.00 C ATOM 246 CE2 TYR A 47 -6.601 -1.625 2.475 1.00 0.00 C ATOM 247 CZ TYR A 47 -5.481 -2.148 3.130 1.00 0.00 C ATOM 248 OH TYR A 47 -4.936 -1.477 4.206 1.00 0.00 O ATOM 0 H TYR A 47 -4.987 -3.982 -1.098 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.313 -6.159 0.301 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -7.211 -3.573 -1.110 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -8.231 -4.495 -0.022 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -5.026 -4.958 1.265 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -8.019 -1.899 0.879 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -4.047 -3.753 3.198 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -7.039 -0.697 2.812 1.00 0.00 H new ATOM 0 HH TYR A 47 -5.451 -0.661 4.377 1.00 0.00 H new