USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 105 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 60 ASN : amide:sc= -0.0211 X(o=-0.021,f=-0.16) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= 0.996 K(o=1,f=-0.61) USER MOD Single : A 67 GLN : amide:sc= -0.136 X(o=-0.14,f=-0.37) USER MOD Single : A 68 ASN : amide:sc= 1.12 K(o=1.1,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 83 N PHE A 58 -15.525 13.101 7.279 1.00 43.54 N ATOM 84 CA PHE A 58 -16.158 14.349 6.988 1.00 51.24 C ATOM 85 C PHE A 58 -15.120 15.427 6.631 1.00 64.02 C ATOM 86 O PHE A 58 -15.283 16.155 5.657 1.00 43.33 O ATOM 87 CB PHE A 58 -16.974 14.753 8.202 1.00 63.42 C ATOM 88 CG PHE A 58 -17.783 15.973 8.017 1.00 31.22 C ATOM 89 CD1 PHE A 58 -18.995 15.906 7.376 1.00 73.03 C ATOM 90 CD2 PHE A 58 -17.338 17.174 8.496 1.00 31.41 C ATOM 91 CE1 PHE A 58 -19.768 17.030 7.212 1.00 62.04 C ATOM 92 CE2 PHE A 58 -18.095 18.314 8.339 1.00 41.31 C ATOM 93 CZ PHE A 58 -19.317 18.242 7.696 1.00 33.24 C ATOM 0 HA PHE A 58 -16.810 14.244 6.121 1.00 51.24 H new ATOM 0 HB2 PHE A 58 -17.637 13.930 8.469 1.00 63.42 H new ATOM 0 HB3 PHE A 58 -16.299 14.904 9.044 1.00 63.42 H new ATOM 0 HD1 PHE A 58 -19.345 14.958 6.996 1.00 73.03 H new ATOM 0 HD2 PHE A 58 -16.385 17.229 9.002 1.00 31.41 H new ATOM 0 HE1 PHE A 58 -20.721 16.966 6.708 1.00 62.04 H new ATOM 0 HE2 PHE A 58 -17.736 19.260 8.716 1.00 41.31 H new ATOM 0 HZ PHE A 58 -19.917 19.131 7.573 1.00 33.24 H new ATOM 103 N ALA A 59 -14.027 15.467 7.376 1.00 31.23 N ATOM 104 CA ALA A 59 -12.987 16.467 7.149 1.00 4.00 C ATOM 105 C ALA A 59 -12.108 16.108 5.937 1.00 30.43 C ATOM 106 O ALA A 59 -11.280 16.912 5.480 1.00 65.13 O ATOM 107 CB ALA A 59 -12.141 16.650 8.401 1.00 23.01 C ATOM 0 H ALA A 59 -13.834 14.822 8.142 1.00 31.23 H new ATOM 0 HA ALA A 59 -13.479 17.413 6.923 1.00 4.00 H new ATOM 0 HB1 ALA A 59 -11.371 17.399 8.214 1.00 23.01 H new ATOM 0 HB2 ALA A 59 -12.775 16.980 9.224 1.00 23.01 H new ATOM 0 HB3 ALA A 59 -11.670 15.703 8.663 1.00 23.01 H new ATOM 113 N ASN A 60 -12.286 14.910 5.421 1.00 31.23 N ATOM 114 CA ASN A 60 -11.541 14.446 4.254 1.00 13.32 C ATOM 115 C ASN A 60 -12.282 14.867 2.999 1.00 13.30 C ATOM 116 O ASN A 60 -11.702 15.033 1.926 1.00 72.44 O ATOM 117 CB ASN A 60 -11.376 12.912 4.298 1.00 14.54 C ATOM 118 CG ASN A 60 -10.588 12.336 3.172 1.00 52.33 C ATOM 119 OD1 ASN A 60 -9.646 12.921 2.644 1.00 31.01 O ATOM 120 ND2 ASN A 60 -10.999 11.191 2.802 1.00 34.00 N ATOM 0 H ASN A 60 -12.947 14.228 5.792 1.00 31.23 H new ATOM 0 HA ASN A 60 -10.546 14.891 4.254 1.00 13.32 H new ATOM 0 HB2 ASN A 60 -10.894 12.639 5.237 1.00 14.54 H new ATOM 0 HB3 ASN A 60 -12.365 12.454 4.302 1.00 14.54 H new ATOM 0 HD21 ASN A 60 -10.540 10.710 2.028 1.00 34.00 H new ATOM 0 HD22 ASN A 60 -11.787 10.753 3.279 1.00 34.00 H new ATOM 127 N LEU A 61 -13.561 15.086 3.155 1.00 50.12 N ATOM 128 CA LEU A 61 -14.407 15.477 2.060 1.00 63.50 C ATOM 129 C LEU A 61 -14.304 16.972 1.852 1.00 65.42 C ATOM 130 O LEU A 61 -14.032 17.727 2.804 1.00 73.32 O ATOM 131 CB LEU A 61 -15.862 15.130 2.364 1.00 33.01 C ATOM 132 CG LEU A 61 -16.166 13.687 2.758 1.00 43.41 C ATOM 133 CD1 LEU A 61 -17.628 13.553 3.136 1.00 35.33 C ATOM 134 CD2 LEU A 61 -15.819 12.728 1.627 1.00 34.22 C ATOM 0 H LEU A 61 -14.046 14.998 4.048 1.00 50.12 H new ATOM 0 HA LEU A 61 -14.084 14.945 1.165 1.00 63.50 H new ATOM 0 HB2 LEU A 61 -16.203 15.780 3.170 1.00 33.01 H new ATOM 0 HB3 LEU A 61 -16.458 15.373 1.485 1.00 33.01 H new ATOM 0 HG LEU A 61 -15.550 13.427 3.619 1.00 43.41 H new ATOM 0 HD11 LEU A 61 -17.838 12.521 3.416 1.00 35.33 H new ATOM 0 HD12 LEU A 61 -17.848 14.209 3.978 1.00 35.33 H new ATOM 0 HD13 LEU A 61 -18.251 13.832 2.286 1.00 35.33 H new ATOM 0 HD21 LEU A 61 -16.045 11.707 1.934 1.00 34.22 H new ATOM 0 HD22 LEU A 61 -16.406 12.980 0.744 1.00 34.22 H new ATOM 0 HD23 LEU A 61 -14.758 12.810 1.393 1.00 34.22 H new ATOM 146 N PRO A 62 -14.500 17.421 0.614 1.00 34.10 N ATOM 147 CA PRO A 62 -14.534 18.824 0.292 1.00 13.40 C ATOM 148 C PRO A 62 -15.760 19.481 0.920 1.00 73.40 C ATOM 149 O PRO A 62 -16.719 18.796 1.309 1.00 23.24 O ATOM 150 CB PRO A 62 -14.617 18.854 -1.241 1.00 31.45 C ATOM 151 CG PRO A 62 -15.099 17.519 -1.636 1.00 12.23 C ATOM 152 CD PRO A 62 -14.687 16.578 -0.553 1.00 12.11 C ATOM 0 HA PRO A 62 -13.668 19.368 0.669 1.00 13.40 H new ATOM 0 HB2 PRO A 62 -15.298 19.634 -1.582 1.00 31.45 H new ATOM 0 HB3 PRO A 62 -13.643 19.066 -1.683 1.00 31.45 H new ATOM 0 HG2 PRO A 62 -16.182 17.519 -1.758 1.00 12.23 H new ATOM 0 HG3 PRO A 62 -14.671 17.220 -2.593 1.00 12.23 H new ATOM 0 HD2 PRO A 62 -15.449 15.819 -0.376 1.00 12.11 H new ATOM 0 HD3 PRO A 62 -13.768 16.052 -0.813 1.00 12.11 H new ATOM 160 N LEU A 63 -15.756 20.782 0.952 1.00 14.14 N ATOM 161 CA LEU A 63 -16.782 21.557 1.628 1.00 55.00 C ATOM 162 C LEU A 63 -18.126 21.361 0.992 1.00 4.41 C ATOM 163 O LEU A 63 -19.125 21.250 1.683 1.00 71.42 O ATOM 164 CB LEU A 63 -16.442 23.060 1.687 1.00 14.01 C ATOM 165 CG LEU A 63 -15.297 23.501 2.620 1.00 4.30 C ATOM 166 CD1 LEU A 63 -15.537 23.026 4.043 1.00 5.44 C ATOM 167 CD2 LEU A 63 -13.942 23.051 2.105 1.00 12.54 C ATOM 0 H LEU A 63 -15.036 21.351 0.507 1.00 14.14 H new ATOM 0 HA LEU A 63 -16.819 21.184 2.651 1.00 55.00 H new ATOM 0 HB2 LEU A 63 -16.196 23.388 0.677 1.00 14.01 H new ATOM 0 HB3 LEU A 63 -17.343 23.596 1.986 1.00 14.01 H new ATOM 0 HG LEU A 63 -15.287 24.591 2.630 1.00 4.30 H new ATOM 0 HD11 LEU A 63 -14.714 23.351 4.679 1.00 5.44 H new ATOM 0 HD12 LEU A 63 -16.471 23.447 4.415 1.00 5.44 H new ATOM 0 HD13 LEU A 63 -15.599 21.938 4.058 1.00 5.44 H new ATOM 0 HD21 LEU A 63 -13.163 23.382 2.792 1.00 12.54 H new ATOM 0 HD22 LEU A 63 -13.923 21.964 2.032 1.00 12.54 H new ATOM 0 HD23 LEU A 63 -13.765 23.483 1.120 1.00 12.54 H new ATOM 179 N TRP A 64 -18.149 21.280 -0.322 1.00 22.43 N ATOM 180 CA TRP A 64 -19.398 21.094 -1.026 1.00 54.44 C ATOM 181 C TRP A 64 -20.031 19.734 -0.701 1.00 40.31 C ATOM 182 O TRP A 64 -21.239 19.625 -0.601 1.00 52.32 O ATOM 183 CB TRP A 64 -19.252 21.337 -2.540 1.00 4.03 C ATOM 184 CG TRP A 64 -18.249 20.457 -3.217 1.00 43.11 C ATOM 185 CD1 TRP A 64 -16.938 20.733 -3.451 1.00 45.41 C ATOM 186 CD2 TRP A 64 -18.488 19.158 -3.754 1.00 13.15 C ATOM 187 NE1 TRP A 64 -16.348 19.678 -4.087 1.00 74.31 N ATOM 188 CE2 TRP A 64 -17.279 18.698 -4.286 1.00 1.22 C ATOM 189 CE3 TRP A 64 -19.613 18.343 -3.827 1.00 72.32 C ATOM 190 CZ2 TRP A 64 -17.156 17.452 -4.885 1.00 43.40 C ATOM 191 CZ3 TRP A 64 -19.502 17.111 -4.422 1.00 53.24 C ATOM 192 CH2 TRP A 64 -18.279 16.671 -4.946 1.00 73.34 C ATOM 0 H TRP A 64 -17.324 21.340 -0.919 1.00 22.43 H new ATOM 0 HA TRP A 64 -20.091 21.854 -0.666 1.00 54.44 H new ATOM 0 HB2 TRP A 64 -20.223 21.191 -3.014 1.00 4.03 H new ATOM 0 HB3 TRP A 64 -18.971 22.378 -2.703 1.00 4.03 H new ATOM 0 HD1 TRP A 64 -16.438 21.650 -3.175 1.00 45.41 H new ATOM 0 HE1 TRP A 64 -15.369 19.630 -4.368 1.00 74.31 H new ATOM 0 HE3 TRP A 64 -20.558 18.674 -3.422 1.00 72.32 H new ATOM 0 HZ2 TRP A 64 -16.213 17.112 -5.287 1.00 43.40 H new ATOM 0 HZ3 TRP A 64 -20.370 16.471 -4.487 1.00 53.24 H new ATOM 0 HH2 TRP A 64 -18.221 15.696 -5.407 1.00 73.34 H new ATOM 203 N LYS A 65 -19.203 18.714 -0.481 1.00 34.32 N ATOM 204 CA LYS A 65 -19.717 17.407 -0.086 1.00 51.43 C ATOM 205 C LYS A 65 -20.298 17.490 1.278 1.00 12.22 C ATOM 206 O LYS A 65 -21.398 17.021 1.514 1.00 15.54 O ATOM 207 CB LYS A 65 -18.657 16.330 -0.101 1.00 41.52 C ATOM 208 CG LYS A 65 -18.292 15.841 -1.467 1.00 5.12 C ATOM 209 CD LYS A 65 -17.410 14.640 -1.351 1.00 65.44 C ATOM 210 CE LYS A 65 -17.040 14.057 -2.701 1.00 14.05 C ATOM 211 NZ LYS A 65 -18.161 13.354 -3.344 1.00 35.44 N1+ ATOM 0 H LYS A 65 -18.188 18.767 -0.568 1.00 34.32 H new ATOM 0 HA LYS A 65 -20.477 17.133 -0.818 1.00 51.43 H new ATOM 0 HB2 LYS A 65 -17.760 16.713 0.386 1.00 41.52 H new ATOM 0 HB3 LYS A 65 -19.006 15.485 0.493 1.00 41.52 H new ATOM 0 HG2 LYS A 65 -19.193 15.590 -2.027 1.00 5.12 H new ATOM 0 HG3 LYS A 65 -17.781 16.628 -2.021 1.00 5.12 H new ATOM 0 HD2 LYS A 65 -16.501 14.912 -0.815 1.00 65.44 H new ATOM 0 HD3 LYS A 65 -17.915 13.879 -0.756 1.00 65.44 H new ATOM 0 HE2 LYS A 65 -16.696 14.858 -3.356 1.00 14.05 H new ATOM 0 HE3 LYS A 65 -16.206 13.366 -2.577 1.00 14.05 H new ATOM 0 HZ1 LYS A 65 -17.853 12.976 -4.262 1.00 35.44 H new ATOM 0 HZ2 LYS A 65 -18.475 12.571 -2.735 1.00 35.44 H new ATOM 0 HZ3 LYS A 65 -18.949 14.017 -3.489 1.00 35.44 H new ATOM 225 N GLN A 66 -19.562 18.154 2.155 1.00 53.11 N ATOM 226 CA GLN A 66 -19.962 18.346 3.540 1.00 65.14 C ATOM 227 C GLN A 66 -21.316 19.031 3.602 1.00 1.34 C ATOM 228 O GLN A 66 -22.221 18.569 4.267 1.00 45.42 O ATOM 229 CB GLN A 66 -18.921 19.181 4.291 1.00 21.13 C ATOM 230 CG GLN A 66 -17.555 18.523 4.417 1.00 54.22 C ATOM 231 CD GLN A 66 -16.547 19.400 5.141 1.00 41.13 C ATOM 232 OE1 GLN A 66 -16.896 20.206 6.002 1.00 1.23 O ATOM 233 NE2 GLN A 66 -15.302 19.245 4.813 1.00 12.04 N ATOM 0 H GLN A 66 -18.664 18.578 1.924 1.00 53.11 H new ATOM 0 HA GLN A 66 -20.034 17.368 4.016 1.00 65.14 H new ATOM 0 HB2 GLN A 66 -18.804 20.137 3.781 1.00 21.13 H new ATOM 0 HB3 GLN A 66 -19.299 19.397 5.290 1.00 21.13 H new ATOM 0 HG2 GLN A 66 -17.659 17.579 4.951 1.00 54.22 H new ATOM 0 HG3 GLN A 66 -17.177 18.287 3.422 1.00 54.22 H new ATOM 0 HE21 GLN A 66 -15.044 18.568 4.095 1.00 12.04 H new ATOM 0 HE22 GLN A 66 -14.580 19.800 5.273 1.00 12.04 H new ATOM 242 N GLN A 67 -21.453 20.092 2.839 1.00 5.23 N ATOM 243 CA GLN A 67 -22.678 20.882 2.790 1.00 45.01 C ATOM 244 C GLN A 67 -23.873 20.082 2.245 1.00 71.13 C ATOM 245 O GLN A 67 -25.023 20.324 2.637 1.00 72.24 O ATOM 246 CB GLN A 67 -22.448 22.132 1.957 1.00 44.50 C ATOM 247 CG GLN A 67 -21.425 23.080 2.551 1.00 50.03 C ATOM 248 CD GLN A 67 -21.081 24.222 1.630 1.00 75.31 C ATOM 249 OE1 GLN A 67 -21.910 24.669 0.828 1.00 13.52 O ATOM 250 NE2 GLN A 67 -19.858 24.695 1.728 1.00 71.44 N ATOM 0 H GLN A 67 -20.715 20.440 2.227 1.00 5.23 H new ATOM 0 HA GLN A 67 -22.930 21.164 3.812 1.00 45.01 H new ATOM 0 HB2 GLN A 67 -22.122 21.838 0.959 1.00 44.50 H new ATOM 0 HB3 GLN A 67 -23.395 22.660 1.840 1.00 44.50 H new ATOM 0 HG2 GLN A 67 -21.809 23.480 3.490 1.00 50.03 H new ATOM 0 HG3 GLN A 67 -20.517 22.525 2.788 1.00 50.03 H new ATOM 0 HE21 GLN A 67 -19.209 24.294 2.405 1.00 71.44 H new ATOM 0 HE22 GLN A 67 -19.559 25.463 1.127 1.00 71.44 H new ATOM 259 N ASN A 68 -23.603 19.101 1.389 1.00 42.22 N ATOM 260 CA ASN A 68 -24.680 18.290 0.802 1.00 44.12 C ATOM 261 C ASN A 68 -25.006 17.111 1.677 1.00 61.34 C ATOM 262 O ASN A 68 -25.897 16.320 1.380 1.00 65.10 O ATOM 263 CB ASN A 68 -24.400 17.830 -0.645 1.00 24.14 C ATOM 264 CG ASN A 68 -24.557 18.927 -1.691 1.00 41.43 C ATOM 265 OD1 ASN A 68 -25.665 19.173 -2.194 1.00 63.13 O ATOM 266 ND2 ASN A 68 -23.482 19.556 -2.057 1.00 34.53 N ATOM 0 H ASN A 68 -22.663 18.846 1.086 1.00 42.22 H new ATOM 0 HA ASN A 68 -25.546 18.949 0.748 1.00 44.12 H new ATOM 0 HB2 ASN A 68 -23.386 17.435 -0.699 1.00 24.14 H new ATOM 0 HB3 ASN A 68 -25.075 17.010 -0.891 1.00 24.14 H new ATOM 0 HD21 ASN A 68 -23.533 20.276 -2.778 1.00 34.53 H new ATOM 0 HD22 ASN A 68 -22.587 19.330 -1.624 1.00 34.53 H new ATOM 273 N LEU A 69 -24.318 17.023 2.780 1.00 34.00 N ATOM 274 CA LEU A 69 -24.535 15.985 3.764 1.00 43.13 C ATOM 275 C LEU A 69 -25.581 16.435 4.779 1.00 71.12 C ATOM 276 O LEU A 69 -25.526 16.071 5.957 1.00 30.03 O ATOM 277 CB LEU A 69 -23.219 15.633 4.464 1.00 10.04 C ATOM 278 CG LEU A 69 -22.170 14.910 3.618 1.00 44.41 C ATOM 279 CD1 LEU A 69 -20.921 14.646 4.435 1.00 72.12 C ATOM 280 CD2 LEU A 69 -22.725 13.607 3.061 1.00 35.22 C ATOM 0 H LEU A 69 -23.577 17.678 3.030 1.00 34.00 H new ATOM 0 HA LEU A 69 -24.904 15.092 3.259 1.00 43.13 H new ATOM 0 HB2 LEU A 69 -22.776 16.554 4.843 1.00 10.04 H new ATOM 0 HB3 LEU A 69 -23.448 15.011 5.329 1.00 10.04 H new ATOM 0 HG LEU A 69 -21.908 15.554 2.779 1.00 44.41 H new ATOM 0 HD11 LEU A 69 -20.185 14.131 3.818 1.00 72.12 H new ATOM 0 HD12 LEU A 69 -20.506 15.593 4.781 1.00 72.12 H new ATOM 0 HD13 LEU A 69 -21.173 14.024 5.294 1.00 72.12 H new ATOM 0 HD21 LEU A 69 -21.960 13.112 2.463 1.00 35.22 H new ATOM 0 HD22 LEU A 69 -23.020 12.956 3.884 1.00 35.22 H new ATOM 0 HD23 LEU A 69 -23.593 13.819 2.437 1.00 35.22 H new