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= -0.0266 X(o=-0.027,f=-0.027) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= 0.18 K(o=0.18,f=-0.75) USER MOD Single : A 67 GLN : amide:sc= 0.00366 X(o=0.0037,f=-0.14) USER MOD Single : A 68 ASN : amide:sc= 0.837 K(o=0.84,f=0) USER MOD ----------------------------------------------------------------- ATOM 83 N PHE A 58 -15.021 12.534 7.139 1.00 53.42 N ATOM 84 CA PHE A 58 -15.904 13.630 6.765 1.00 32.43 C ATOM 85 C PHE A 58 -15.104 14.915 6.545 1.00 40.41 C ATOM 86 O PHE A 58 -15.318 15.639 5.574 1.00 0.12 O ATOM 87 CB PHE A 58 -16.966 13.815 7.865 1.00 32.20 C ATOM 88 CG PHE A 58 -17.902 14.975 7.674 1.00 30.13 C ATOM 89 CD1 PHE A 58 -18.864 14.957 6.679 1.00 55.02 C ATOM 90 CD2 PHE A 58 -17.820 16.083 8.501 1.00 73.43 C ATOM 91 CE1 PHE A 58 -19.727 16.024 6.516 1.00 24.12 C ATOM 92 CE2 PHE A 58 -18.678 17.147 8.343 1.00 2.30 C ATOM 93 CZ PHE A 58 -19.634 17.117 7.349 1.00 13.42 C ATOM 0 HA PHE A 58 -16.404 13.394 5.825 1.00 32.43 H new ATOM 0 HB2 PHE A 58 -17.557 12.902 7.932 1.00 32.20 H new ATOM 0 HB3 PHE A 58 -16.456 13.936 8.821 1.00 32.20 H new ATOM 0 HD1 PHE A 58 -18.941 14.102 6.024 1.00 55.02 H new ATOM 0 HD2 PHE A 58 -17.073 16.112 9.280 1.00 73.43 H new ATOM 0 HE1 PHE A 58 -20.474 16.001 5.736 1.00 24.12 H new ATOM 0 HE2 PHE A 58 -18.603 18.004 8.996 1.00 2.30 H new ATOM 0 HZ PHE A 58 -20.309 17.950 7.224 1.00 13.42 H new ATOM 103 N ALA A 59 -14.141 15.154 7.416 1.00 60.22 N ATOM 104 CA ALA A 59 -13.293 16.339 7.335 1.00 72.42 C ATOM 105 C ALA A 59 -12.285 16.240 6.181 1.00 73.04 C ATOM 106 O ALA A 59 -11.586 17.208 5.860 1.00 35.21 O ATOM 107 CB ALA A 59 -12.571 16.548 8.649 1.00 13.33 C ATOM 0 H ALA A 59 -13.922 14.537 8.198 1.00 60.22 H new ATOM 0 HA ALA A 59 -13.935 17.197 7.135 1.00 72.42 H new ATOM 0 HB1 ALA A 59 -11.940 17.434 8.581 1.00 13.33 H new ATOM 0 HB2 ALA A 59 -13.301 16.683 9.448 1.00 13.33 H new ATOM 0 HB3 ALA A 59 -11.952 15.678 8.866 1.00 13.33 H new ATOM 113 N ASN A 60 -12.219 15.070 5.565 1.00 71.32 N ATOM 114 CA ASN A 60 -11.333 14.835 4.429 1.00 52.20 C ATOM 115 C ASN A 60 -12.091 15.108 3.131 1.00 30.41 C ATOM 116 O ASN A 60 -11.508 15.245 2.050 1.00 52.24 O ATOM 117 CB ASN A 60 -10.786 13.393 4.461 1.00 45.43 C ATOM 118 CG ASN A 60 -9.880 13.067 3.322 1.00 71.23 C ATOM 119 OD1 ASN A 60 -8.689 13.361 3.318 1.00 64.14 O ATOM 120 ND2 ASN A 60 -10.437 12.378 2.406 1.00 13.10 N ATOM 0 H ASN A 60 -12.774 14.258 5.835 1.00 71.32 H new ATOM 0 HA ASN A 60 -10.481 15.512 4.487 1.00 52.20 H new ATOM 0 HB2 ASN A 60 -10.248 13.239 5.396 1.00 45.43 H new ATOM 0 HB3 ASN A 60 -11.624 12.696 4.457 1.00 45.43 H new ATOM 0 HD21 ASN A 60 -9.887 12.040 1.616 1.00 13.10 H new ATOM 0 HD22 ASN A 60 -11.433 12.164 2.463 1.00 13.10 H new ATOM 127 N LEU A 61 -13.392 15.205 3.248 1.00 63.12 N ATOM 128 CA LEU A 61 -14.236 15.475 2.116 1.00 32.51 C ATOM 129 C LEU A 61 -14.214 16.961 1.835 1.00 10.52 C ATOM 130 O LEU A 61 -14.055 17.778 2.771 1.00 65.14 O ATOM 131 CB LEU A 61 -15.682 15.042 2.398 1.00 71.24 C ATOM 132 CG LEU A 61 -15.901 13.598 2.858 1.00 62.21 C ATOM 133 CD1 LEU A 61 -17.371 13.351 3.147 1.00 64.41 C ATOM 134 CD2 LEU A 61 -15.397 12.615 1.818 1.00 75.12 C ATOM 0 H LEU A 61 -13.893 15.099 4.130 1.00 63.12 H new ATOM 0 HA LEU A 61 -13.864 14.915 1.258 1.00 32.51 H new ATOM 0 HB2 LEU A 61 -16.091 15.705 3.160 1.00 71.24 H new ATOM 0 HB3 LEU A 61 -16.265 15.200 1.491 1.00 71.24 H new ATOM 0 HG LEU A 61 -15.333 13.445 3.775 1.00 62.21 H new ATOM 0 HD11 LEU A 61 -17.510 12.320 3.473 1.00 64.41 H new ATOM 0 HD12 LEU A 61 -17.706 14.028 3.933 1.00 64.41 H new ATOM 0 HD13 LEU A 61 -17.954 13.527 2.243 1.00 64.41 H new ATOM 0 HD21 LEU A 61 -15.564 11.597 2.169 1.00 75.12 H new ATOM 0 HD22 LEU A 61 -15.933 12.769 0.882 1.00 75.12 H new ATOM 0 HD23 LEU A 61 -14.331 12.772 1.655 1.00 75.12 H new ATOM 146 N PRO A 62 -14.375 17.339 0.559 1.00 53.24 N ATOM 147 CA PRO A 62 -14.418 18.721 0.156 1.00 24.31 C ATOM 148 C PRO A 62 -15.636 19.409 0.750 1.00 24.41 C ATOM 149 O PRO A 62 -16.623 18.747 1.133 1.00 70.35 O ATOM 150 CB PRO A 62 -14.502 18.664 -1.373 1.00 64.52 C ATOM 151 CG PRO A 62 -14.982 17.308 -1.686 1.00 23.43 C ATOM 152 CD PRO A 62 -14.541 16.432 -0.563 1.00 13.10 C ATOM 0 HA PRO A 62 -13.554 19.290 0.498 1.00 24.31 H new ATOM 0 HB2 PRO A 62 -15.185 19.421 -1.758 1.00 64.52 H new ATOM 0 HB3 PRO A 62 -13.529 18.851 -1.828 1.00 64.52 H new ATOM 0 HG2 PRO A 62 -16.067 17.294 -1.785 1.00 23.43 H new ATOM 0 HG3 PRO A 62 -14.571 16.960 -2.634 1.00 23.43 H new ATOM 0 HD2 PRO A 62 -15.281 15.662 -0.345 1.00 13.10 H new ATOM 0 HD3 PRO A 62 -13.609 15.920 -0.801 1.00 13.10 H new ATOM 160 N LEU A 63 -15.599 20.703 0.774 1.00 41.14 N ATOM 161 CA LEU A 63 -16.609 21.501 1.438 1.00 74.54 C ATOM 162 C LEU A 63 -17.972 21.337 0.838 1.00 52.43 C ATOM 163 O LEU A 63 -18.949 21.251 1.562 1.00 31.00 O ATOM 164 CB LEU A 63 -16.226 22.985 1.528 1.00 24.24 C ATOM 165 CG LEU A 63 -15.236 23.386 2.626 1.00 1.34 C ATOM 166 CD1 LEU A 63 -15.761 22.955 3.978 1.00 25.12 C ATOM 167 CD2 LEU A 63 -13.845 22.830 2.377 1.00 13.22 C ATOM 0 H LEU A 63 -14.863 21.252 0.331 1.00 41.14 H new ATOM 0 HA LEU A 63 -16.656 21.112 2.455 1.00 74.54 H new ATOM 0 HB2 LEU A 63 -15.806 23.284 0.568 1.00 24.24 H new ATOM 0 HB3 LEU A 63 -17.140 23.562 1.670 1.00 24.24 H new ATOM 0 HG LEU A 63 -15.144 24.472 2.611 1.00 1.34 H new ATOM 0 HD11 LEU A 63 -15.051 23.244 4.753 1.00 25.12 H new ATOM 0 HD12 LEU A 63 -16.720 23.437 4.166 1.00 25.12 H new ATOM 0 HD13 LEU A 63 -15.891 21.873 3.990 1.00 25.12 H new ATOM 0 HD21 LEU A 63 -13.179 23.141 3.182 1.00 13.22 H new ATOM 0 HD22 LEU A 63 -13.889 21.741 2.343 1.00 13.22 H new ATOM 0 HD23 LEU A 63 -13.467 23.208 1.427 1.00 13.22 H new ATOM 179 N TRP A 64 -18.037 21.232 -0.468 1.00 30.22 N ATOM 180 CA TRP A 64 -19.316 21.090 -1.150 1.00 31.33 C ATOM 181 C TRP A 64 -20.025 19.770 -0.779 1.00 50.23 C ATOM 182 O TRP A 64 -21.254 19.690 -0.788 1.00 11.31 O ATOM 183 CB TRP A 64 -19.170 21.269 -2.671 1.00 61.33 C ATOM 184 CG TRP A 64 -18.214 20.318 -3.312 1.00 61.32 C ATOM 185 CD1 TRP A 64 -16.890 20.521 -3.555 1.00 31.20 C ATOM 186 CD2 TRP A 64 -18.514 19.015 -3.795 1.00 72.22 C ATOM 187 NE1 TRP A 64 -16.354 19.414 -4.148 1.00 31.50 N ATOM 188 CE2 TRP A 64 -17.328 18.478 -4.306 1.00 53.22 C ATOM 189 CE3 TRP A 64 -19.675 18.251 -3.836 1.00 12.24 C ATOM 190 CZ2 TRP A 64 -17.261 17.212 -4.851 1.00 21.34 C ATOM 191 CZ3 TRP A 64 -19.619 16.994 -4.380 1.00 3.22 C ATOM 192 CH2 TRP A 64 -18.416 16.477 -4.883 1.00 3.42 C ATOM 0 H TRP A 64 -17.225 21.241 -1.085 1.00 30.22 H new ATOM 0 HA TRP A 64 -19.961 21.895 -0.798 1.00 31.33 H new ATOM 0 HB2 TRP A 64 -20.149 21.150 -3.135 1.00 61.33 H new ATOM 0 HB3 TRP A 64 -18.843 22.288 -2.875 1.00 61.33 H new ATOM 0 HD1 TRP A 64 -16.345 21.422 -3.315 1.00 31.20 H new ATOM 0 HE1 TRP A 64 -15.379 19.306 -4.428 1.00 31.50 H new ATOM 0 HE3 TRP A 64 -20.604 18.641 -3.446 1.00 12.24 H new ATOM 0 HZ2 TRP A 64 -16.333 16.816 -5.237 1.00 21.34 H new ATOM 0 HZ3 TRP A 64 -20.515 16.392 -4.422 1.00 3.22 H new ATOM 0 HH2 TRP A 64 -18.400 15.482 -5.303 1.00 3.42 H new ATOM 203 N LYS A 65 -19.246 18.750 -0.412 1.00 3.42 N ATOM 204 CA LYS A 65 -19.818 17.489 0.024 1.00 22.32 C ATOM 205 C LYS A 65 -20.428 17.654 1.385 1.00 20.54 C ATOM 206 O LYS A 65 -21.497 17.126 1.670 1.00 11.43 O ATOM 207 CB LYS A 65 -18.786 16.374 0.059 1.00 4.45 C ATOM 208 CG LYS A 65 -18.311 15.947 -1.301 1.00 62.31 C ATOM 209 CD LYS A 65 -17.542 14.663 -1.215 1.00 51.30 C ATOM 210 CE LYS A 65 -17.138 14.156 -2.591 1.00 61.21 C ATOM 211 NZ LYS A 65 -16.459 12.850 -2.519 1.00 62.53 N1+ ATOM 0 H LYS A 65 -18.226 18.778 -0.410 1.00 3.42 H new ATOM 0 HA LYS A 65 -20.584 17.208 -0.699 1.00 22.32 H new ATOM 0 HB2 LYS A 65 -17.929 16.703 0.647 1.00 4.45 H new ATOM 0 HB3 LYS A 65 -19.213 15.512 0.572 1.00 4.45 H new ATOM 0 HG2 LYS A 65 -19.165 15.821 -1.967 1.00 62.31 H new ATOM 0 HG3 LYS A 65 -17.682 16.725 -1.733 1.00 62.31 H new ATOM 0 HD2 LYS A 65 -16.650 14.813 -0.606 1.00 51.30 H new ATOM 0 HD3 LYS A 65 -18.148 13.909 -0.713 1.00 51.30 H new ATOM 0 HE2 LYS A 65 -18.024 14.070 -3.221 1.00 61.21 H new ATOM 0 HE3 LYS A 65 -16.478 14.882 -3.066 1.00 61.21 H new ATOM 0 HZ1 LYS A 65 -16.200 12.540 -3.477 1.00 62.53 H new ATOM 0 HZ2 LYS A 65 -15.600 12.937 -1.939 1.00 62.53 H new ATOM 0 HZ3 LYS A 65 -17.097 12.150 -2.089 1.00 62.53 H new ATOM 225 N GLN A 66 -19.768 18.451 2.201 1.00 11.41 N ATOM 226 CA GLN A 66 -20.211 18.714 3.558 1.00 43.24 C ATOM 227 C GLN A 66 -21.504 19.500 3.552 1.00 4.42 C ATOM 228 O GLN A 66 -22.371 19.283 4.388 1.00 43.41 O ATOM 229 CB GLN A 66 -19.148 19.468 4.338 1.00 22.33 C ATOM 230 CG GLN A 66 -17.860 18.697 4.527 1.00 40.41 C ATOM 231 CD GLN A 66 -16.833 19.489 5.295 1.00 65.51 C ATOM 232 OE1 GLN A 66 -17.173 20.341 6.134 1.00 3.52 O ATOM 233 NE2 GLN A 66 -15.588 19.229 5.035 1.00 74.01 N ATOM 0 H GLN A 66 -18.908 18.936 1.943 1.00 11.41 H new ATOM 0 HA GLN A 66 -20.384 17.755 4.047 1.00 43.24 H new ATOM 0 HB2 GLN A 66 -18.928 20.402 3.822 1.00 22.33 H new ATOM 0 HB3 GLN A 66 -19.549 19.731 5.317 1.00 22.33 H new ATOM 0 HG2 GLN A 66 -18.069 17.767 5.055 1.00 40.41 H new ATOM 0 HG3 GLN A 66 -17.454 18.426 3.552 1.00 40.41 H new ATOM 0 HE21 GLN A 66 -15.349 18.522 4.339 1.00 74.01 H new ATOM 0 HE22 GLN A 66 -14.849 19.731 5.526 1.00 74.01 H new ATOM 242 N GLN A 67 -21.662 20.365 2.554 1.00 3.35 N ATOM 243 CA GLN A 67 -22.860 21.199 2.437 1.00 2.25 C ATOM 244 C GLN A 67 -24.070 20.336 2.037 1.00 43.32 C ATOM 245 O GLN A 67 -25.222 20.786 2.074 1.00 13.14 O ATOM 246 CB GLN A 67 -22.663 22.338 1.412 1.00 21.34 C ATOM 247 CG GLN A 67 -21.343 23.103 1.542 1.00 33.12 C ATOM 248 CD GLN A 67 -21.059 23.665 2.924 1.00 63.45 C ATOM 249 OE1 GLN A 67 -21.959 24.043 3.674 1.00 74.34 O ATOM 250 NE2 GLN A 67 -19.797 23.690 3.270 1.00 50.12 N ATOM 0 H GLN A 67 -20.976 20.509 1.813 1.00 3.35 H new ATOM 0 HA GLN A 67 -23.044 21.653 3.411 1.00 2.25 H new ATOM 0 HB2 GLN A 67 -22.725 21.918 0.408 1.00 21.34 H new ATOM 0 HB3 GLN A 67 -23.487 23.045 1.513 1.00 21.34 H new ATOM 0 HG2 GLN A 67 -20.526 22.438 1.262 1.00 33.12 H new ATOM 0 HG3 GLN A 67 -21.345 23.925 0.826 1.00 33.12 H new ATOM 0 HE21 GLN A 67 -19.083 23.367 2.617 1.00 50.12 H new ATOM 0 HE22 GLN A 67 -19.528 24.032 4.192 1.00 50.12 H new ATOM 259 N ASN A 68 -23.800 19.098 1.652 1.00 3.42 N ATOM 260 CA ASN A 68 -24.844 18.146 1.284 1.00 32.22 C ATOM 261 C ASN A 68 -25.041 17.105 2.359 1.00 35.42 C ATOM 262 O ASN A 68 -25.852 16.177 2.213 1.00 1.13 O ATOM 263 CB ASN A 68 -24.572 17.460 -0.066 1.00 64.44 C ATOM 264 CG ASN A 68 -24.833 18.357 -1.257 1.00 40.03 C ATOM 265 OD1 ASN A 68 -25.962 18.439 -1.735 1.00 34.41 O ATOM 266 ND2 ASN A 68 -23.817 19.006 -1.769 1.00 60.21 N ATOM 0 H ASN A 68 -22.854 18.723 1.585 1.00 3.42 H new ATOM 0 HA ASN A 68 -25.760 18.728 1.180 1.00 32.22 H new ATOM 0 HB2 ASN A 68 -23.535 17.125 -0.093 1.00 64.44 H new ATOM 0 HB3 ASN A 68 -25.197 16.570 -0.146 1.00 64.44 H new ATOM 0 HD21 ASN A 68 -23.951 19.600 -2.587 1.00 60.21 H new ATOM 0 HD22 ASN A 68 -22.892 18.917 -1.349 1.00 60.21 H new ATOM 273 N LEU A 69 -24.337 17.266 3.441 1.00 21.22 N ATOM 274 CA LEU A 69 -24.419 16.345 4.540 1.00 32.34 C ATOM 275 C LEU A 69 -24.848 17.061 5.800 1.00 23.34 C ATOM 276 O LEU A 69 -24.052 17.747 6.448 1.00 54.30 O ATOM 277 CB LEU A 69 -23.083 15.609 4.754 1.00 11.41 C ATOM 278 CG LEU A 69 -22.649 14.654 3.634 1.00 61.33 C ATOM 279 CD1 LEU A 69 -21.268 14.093 3.911 1.00 14.41 C ATOM 280 CD2 LEU A 69 -23.649 13.520 3.491 1.00 64.32 C ATOM 0 H LEU A 69 -23.689 18.040 3.588 1.00 21.22 H new ATOM 0 HA LEU A 69 -25.172 15.596 4.296 1.00 32.34 H new ATOM 0 HB2 LEU A 69 -22.300 16.354 4.892 1.00 11.41 H new ATOM 0 HB3 LEU A 69 -23.149 15.041 5.682 1.00 11.41 H new ATOM 0 HG LEU A 69 -22.614 15.217 2.701 1.00 61.33 H new ATOM 0 HD11 LEU A 69 -20.981 13.419 3.104 1.00 14.41 H new ATOM 0 HD12 LEU A 69 -20.549 14.910 3.974 1.00 14.41 H new ATOM 0 HD13 LEU A 69 -21.280 13.546 4.854 1.00 14.41 H new ATOM 0 HD21 LEU A 69 -23.328 12.851 2.693 1.00 64.32 H new ATOM 0 HD22 LEU A 69 -23.707 12.966 4.428 1.00 64.32 H new ATOM 0 HD23 LEU A 69 -24.630 13.929 3.249 1.00 64.32 H new