USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 85 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 8 GLN : amide:sc= -0.118 X(o=-0.12,f=-0.12) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 160:sc= 0.489 (180deg=0.314) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 62 N GLY A 5 5.756 3.109 3.621 1.00 0.00 N ATOM 63 CA GLY A 5 6.104 4.543 3.672 1.00 0.00 C ATOM 64 C GLY A 5 5.185 5.424 2.820 1.00 0.00 C ATOM 65 O GLY A 5 5.668 6.186 1.983 1.00 0.00 O ATOM 0 HA2 GLY A 5 6.063 4.882 4.707 1.00 0.00 H new ATOM 0 HA3 GLY A 5 7.133 4.672 3.335 1.00 0.00 H new ATOM 69 N VAL A 6 3.869 5.297 3.023 1.00 0.00 N ATOM 70 CA VAL A 6 2.791 5.915 2.220 1.00 0.00 C ATOM 71 C VAL A 6 1.423 5.771 2.901 1.00 0.00 C ATOM 72 O VAL A 6 0.761 6.766 3.183 1.00 0.00 O ATOM 73 CB VAL A 6 2.781 5.371 0.764 1.00 0.00 C ATOM 74 CG1 VAL A 6 2.493 3.868 0.590 1.00 0.00 C ATOM 75 CG2 VAL A 6 1.827 6.176 -0.127 1.00 0.00 C ATOM 0 H VAL A 6 3.501 4.733 3.789 1.00 0.00 H new ATOM 0 HA VAL A 6 3.001 6.983 2.158 1.00 0.00 H new ATOM 0 HB VAL A 6 3.817 5.501 0.451 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.514 3.614 -0.470 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.251 3.289 1.117 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.510 3.636 0.999 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.844 5.770 -1.138 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.815 6.112 0.273 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.143 7.219 -0.150 1.00 0.00 H new ATOM 85 N GLY A 7 1.031 4.529 3.209 1.00 0.00 N ATOM 86 CA GLY A 7 -0.215 4.202 3.930 1.00 0.00 C ATOM 87 C GLY A 7 -1.453 4.137 3.028 1.00 0.00 C ATOM 88 O GLY A 7 -2.486 4.716 3.360 1.00 0.00 O ATOM 0 H GLY A 7 1.578 3.704 2.962 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.092 3.242 4.432 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.381 4.949 4.706 1.00 0.00 H new ATOM 92 N GLN A 8 -1.338 3.434 1.894 1.00 0.00 N ATOM 93 CA GLN A 8 -2.413 3.135 0.928 1.00 0.00 C ATOM 94 C GLN A 8 -2.941 4.385 0.167 1.00 0.00 C ATOM 95 O GLN A 8 -4.119 4.481 -0.161 1.00 0.00 O ATOM 96 CB GLN A 8 -3.520 2.231 1.541 1.00 0.00 C ATOM 97 CG GLN A 8 -3.167 0.726 1.576 1.00 0.00 C ATOM 98 CD GLN A 8 -1.978 0.419 2.489 1.00 0.00 C ATOM 99 OE1 GLN A 8 -0.830 0.386 2.066 1.00 0.00 O ATOM 100 NE2 GLN A 8 -2.191 0.231 3.777 1.00 0.00 N ATOM 0 H GLN A 8 -0.445 3.035 1.606 1.00 0.00 H new ATOM 0 HA GLN A 8 -1.958 2.536 0.139 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -3.726 2.567 2.557 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.438 2.363 0.969 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -4.035 0.161 1.915 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -2.941 0.387 0.565 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -3.142 0.255 4.146 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -1.405 0.061 4.404 1.00 0.00 H new ATOM 107 N SER A 9 -2.076 5.346 -0.175 1.00 0.00 N ATOM 108 CA SER A 9 -2.455 6.586 -0.900 1.00 0.00 C ATOM 109 C SER A 9 -2.493 6.455 -2.450 1.00 0.00 C ATOM 110 O SER A 9 -2.301 7.442 -3.167 1.00 0.00 O ATOM 111 CB SER A 9 -1.536 7.750 -0.478 1.00 0.00 C ATOM 112 OG SER A 9 -1.461 7.884 0.939 1.00 0.00 O ATOM 0 H SER A 9 -1.081 5.294 0.041 1.00 0.00 H new ATOM 0 HA SER A 9 -3.485 6.790 -0.608 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.536 7.587 -0.880 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.906 8.679 -0.911 1.00 0.00 H new ATOM 0 HG SER A 9 -0.868 8.631 1.166 1.00 0.00 H new ATOM 118 N TRP A 10 -2.700 5.244 -2.991 1.00 0.00 N ATOM 119 CA TRP A 10 -2.699 4.906 -4.416 1.00 0.00 C ATOM 120 C TRP A 10 -4.162 4.734 -4.906 1.00 0.00 C ATOM 121 O TRP A 10 -4.988 5.620 -4.676 1.00 0.00 O ATOM 122 CB TRP A 10 -1.761 3.687 -4.593 1.00 0.00 C ATOM 123 CG TRP A 10 -2.163 2.443 -3.853 1.00 0.00 C ATOM 124 CD1 TRP A 10 -2.160 2.273 -2.515 1.00 0.00 C ATOM 125 CD2 TRP A 10 -2.606 1.162 -4.378 1.00 0.00 C ATOM 126 NE1 TRP A 10 -2.805 1.105 -2.182 1.00 0.00 N ATOM 127 CE2 TRP A 10 -3.082 0.367 -3.299 1.00 0.00 C ATOM 128 CE3 TRP A 10 -2.679 0.599 -5.660 1.00 0.00 C ATOM 129 CZ2 TRP A 10 -3.686 -0.878 -3.478 1.00 0.00 C ATOM 130 CZ3 TRP A 10 -3.213 -0.687 -5.841 1.00 0.00 C ATOM 131 CH2 TRP A 10 -3.738 -1.420 -4.766 1.00 0.00 C ATOM 0 H TRP A 10 -2.883 4.428 -2.407 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.301 5.693 -5.057 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -1.698 3.451 -5.655 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -0.760 3.972 -4.270 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -1.715 2.956 -1.807 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.044 0.827 -1.230 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -2.323 1.157 -6.513 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.105 -1.413 -2.638 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -3.220 -1.122 -6.830 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.178 -2.392 -4.932 1.00 0.00 H new ATOM 141 N LYS A 11 -4.510 3.615 -5.563 1.00 0.00 N ATOM 142 CA LYS A 11 -5.893 3.320 -6.027 1.00 0.00 C ATOM 143 C LYS A 11 -6.729 2.500 -5.015 1.00 0.00 C ATOM 144 O LYS A 11 -7.941 2.697 -4.927 1.00 0.00 O ATOM 145 CB LYS A 11 -5.900 2.736 -7.462 1.00 0.00 C ATOM 146 CG LYS A 11 -5.543 1.246 -7.580 1.00 0.00 C ATOM 147 CD LYS A 11 -6.725 0.269 -7.464 1.00 0.00 C ATOM 148 CE LYS A 11 -6.235 -1.107 -6.972 1.00 0.00 C ATOM 149 NZ LYS A 11 -7.351 -2.085 -6.876 1.00 0.00 N ATOM 0 H LYS A 11 -3.842 2.880 -5.793 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.412 4.277 -6.080 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.891 2.888 -7.891 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.199 3.307 -8.070 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.053 1.083 -8.540 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.816 1.002 -6.805 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.468 0.667 -6.773 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.215 0.163 -8.432 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.475 -1.488 -7.654 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.762 -0.997 -5.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.967 -3.051 -6.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.879 -1.924 -5.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.989 -1.964 -7.688 1.00 0.00 H new ATOM 159 N GLU A 12 -6.066 1.605 -4.265 1.00 0.00 N ATOM 160 CA GLU A 12 -6.536 0.843 -3.088 1.00 0.00 C ATOM 161 C GLU A 12 -7.235 -0.495 -3.383 1.00 0.00 C ATOM 162 O GLU A 12 -7.874 -0.669 -4.420 1.00 0.00 O ATOM 163 CB GLU A 12 -7.312 1.710 -2.087 1.00 0.00 C ATOM 164 CG GLU A 12 -6.409 2.853 -1.612 1.00 0.00 C ATOM 165 CD GLU A 12 -7.145 3.701 -0.561 1.00 0.00 C ATOM 166 OE1 GLU A 12 -7.299 3.246 0.599 1.00 0.00 O ATOM 167 OE2 GLU A 12 -7.633 4.806 -0.902 1.00 0.00 O ATOM 0 H GLU A 12 -5.097 1.372 -4.484 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.608 0.539 -2.603 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.212 2.110 -2.554 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.635 1.107 -1.238 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -5.490 2.449 -1.187 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -6.122 3.477 -2.459 1.00 0.00 H new ATOM 172 N ASN A 13 -7.050 -1.441 -2.447 1.00 0.00 N ATOM 173 CA ASN A 13 -7.394 -2.876 -2.454 1.00 0.00 C ATOM 174 C ASN A 13 -6.213 -3.706 -3.013 1.00 0.00 C ATOM 175 O ASN A 13 -6.138 -3.959 -4.220 1.00 0.00 O ATOM 176 CB ASN A 13 -8.739 -3.214 -3.137 1.00 0.00 C ATOM 177 CG ASN A 13 -9.946 -2.481 -2.547 1.00 0.00 C ATOM 178 OD1 ASN A 13 -9.957 -2.040 -1.402 1.00 0.00 O ATOM 179 ND2 ASN A 13 -11.020 -2.352 -3.309 1.00 0.00 N ATOM 0 H ASN A 13 -6.604 -1.191 -1.564 1.00 0.00 H new ATOM 0 HA ASN A 13 -7.558 -3.159 -1.414 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -8.665 -2.973 -4.198 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.910 -4.288 -3.065 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -11.852 -1.888 -2.944 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -11.016 -2.717 -4.262 1.00 0.00 H new ATOM 198 N PRO A 15 -2.095 -3.489 -2.317 1.00 0.00 N ATOM 199 CA PRO A 15 -0.964 -2.747 -2.883 1.00 0.00 C ATOM 200 C PRO A 15 0.219 -3.663 -3.233 1.00 0.00 C ATOM 201 O PRO A 15 0.243 -4.848 -2.893 1.00 0.00 O ATOM 202 CB PRO A 15 -0.569 -1.701 -1.827 1.00 0.00 C ATOM 203 CG PRO A 15 -0.979 -2.375 -0.520 1.00 0.00 C ATOM 204 CD PRO A 15 -2.224 -3.177 -0.899 1.00 0.00 C ATOM 0 HA PRO A 15 -1.249 -2.277 -3.824 1.00 0.00 H new ATOM 0 HB2 PRO A 15 0.499 -1.482 -1.853 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.092 -0.756 -1.977 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.188 -3.020 -0.137 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.196 -1.642 0.257 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -2.295 -4.088 -0.305 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -3.130 -2.601 -0.709 1.00 0.00 H new ATOM 209 N LEU A 16 1.225 -3.076 -3.893 1.00 0.00 N ATOM 210 CA LEU A 16 2.458 -3.735 -4.332 1.00 0.00 C ATOM 211 C LEU A 16 3.688 -2.816 -4.230 1.00 0.00 C ATOM 212 O LEU A 16 3.566 -1.612 -3.998 1.00 0.00 O ATOM 213 CB LEU A 16 2.287 -4.335 -5.748 1.00 0.00 C ATOM 214 CG LEU A 16 2.126 -3.339 -6.923 1.00 0.00 C ATOM 215 CD1 LEU A 16 2.372 -4.079 -8.246 1.00 0.00 C ATOM 216 CD2 LEU A 16 0.739 -2.673 -6.987 1.00 0.00 C ATOM 0 H LEU A 16 1.200 -2.088 -4.145 1.00 0.00 H new ATOM 0 HA LEU A 16 2.649 -4.559 -3.645 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.152 -4.965 -5.955 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.414 -4.987 -5.736 1.00 0.00 H new ATOM 0 HG LEU A 16 2.855 -2.546 -6.758 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.260 -3.384 -9.078 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.381 -4.491 -8.250 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.649 -4.888 -8.350 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.702 -1.989 -7.835 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.027 -3.439 -7.105 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.559 -2.118 -6.066 1.00 0.00 H new ATOM 227 N ASN A 17 4.869 -3.422 -4.397 1.00 0.00 N ATOM 228 CA ASN A 17 6.212 -2.856 -4.202 1.00 0.00 C ATOM 229 C ASN A 17 6.508 -2.630 -2.705 1.00 0.00 C ATOM 230 O ASN A 17 6.242 -1.568 -2.138 1.00 0.00 O ATOM 231 CB ASN A 17 6.483 -1.599 -5.041 1.00 0.00 C ATOM 232 CG ASN A 17 6.230 -1.805 -6.531 1.00 0.00 C ATOM 233 OD1 ASN A 17 6.867 -2.626 -7.183 1.00 0.00 O ATOM 234 ND2 ASN A 17 5.298 -1.072 -7.117 1.00 0.00 N ATOM 0 H ASN A 17 4.916 -4.396 -4.695 1.00 0.00 H new ATOM 0 HA ASN A 17 6.913 -3.602 -4.577 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.852 -0.787 -4.681 1.00 0.00 H new ATOM 0 HB3 ASN A 17 7.517 -1.288 -4.894 1.00 0.00 H new ATOM 0 HD21 ASN A 17 5.108 -1.189 -8.112 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.769 -0.390 -6.574 1.00 0.00 H new ATOM 240 N VAL A 18 7.055 -3.668 -2.069 1.00 0.00 N ATOM 241 CA VAL A 18 7.340 -3.701 -0.613 1.00 0.00 C ATOM 242 C VAL A 18 8.575 -2.851 -0.263 1.00 0.00 C ATOM 243 O VAL A 18 8.556 -2.126 0.734 1.00 0.00 O ATOM 244 CB VAL A 18 7.521 -5.153 -0.102 1.00 0.00 C ATOM 245 CG1 VAL A 18 7.856 -5.219 1.400 1.00 0.00 C ATOM 246 CG2 VAL A 18 6.244 -5.983 -0.339 1.00 0.00 C ATOM 0 H VAL A 18 7.321 -4.528 -2.549 1.00 0.00 H new ATOM 0 HA VAL A 18 6.475 -3.270 -0.109 1.00 0.00 H new ATOM 0 HB VAL A 18 8.358 -5.562 -0.668 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.971 -6.260 1.702 1.00 0.00 H new ATOM 0 HG12 VAL A 18 8.785 -4.681 1.590 1.00 0.00 H new ATOM 0 HG13 VAL A 18 7.049 -4.763 1.973 1.00 0.00 H new ATOM 0 HG21 VAL A 18 6.396 -6.998 0.028 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.409 -5.526 0.193 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.022 -6.013 -1.406 1.00 0.00 H new ATOM 256 N SER A 19 9.622 -2.913 -1.098 1.00 0.00 N ATOM 257 CA SER A 19 10.933 -2.251 -0.921 1.00 0.00 C ATOM 258 C SER A 19 11.831 -2.343 -2.164 1.00 0.00 C ATOM 259 O SER A 19 12.794 -1.545 -2.256 1.00 0.00 O ATOM 260 CB SER A 19 11.666 -2.784 0.322 1.00 0.00 C ATOM 261 OG SER A 19 11.837 -4.196 0.247 1.00 0.00 O ATOM 262 OXT SER A 19 11.557 -3.168 -3.069 1.00 0.00 O ATOM 0 H SER A 19 9.580 -3.453 -1.962 1.00 0.00 H new ATOM 0 HA SER A 19 10.716 -1.193 -0.771 1.00 0.00 H new ATOM 0 HB2 SER A 19 12.639 -2.300 0.410 1.00 0.00 H new ATOM 0 HB3 SER A 19 11.101 -2.530 1.219 1.00 0.00 H new ATOM 0 HG SER A 19 12.307 -4.512 1.047 1.00 0.00 H new