USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=2 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.203 X(o=-0.2,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 41 N PRO A 3 28.451 3.021 4.642 1.00 0.00 N ATOM 42 CA PRO A 3 27.855 1.711 4.343 1.00 0.00 C ATOM 43 C PRO A 3 26.412 1.822 3.847 1.00 0.00 C ATOM 44 O PRO A 3 25.508 2.145 4.622 1.00 0.00 O ATOM 45 CB PRO A 3 27.900 0.964 5.683 1.00 0.00 C ATOM 46 CG PRO A 3 28.138 2.010 6.720 1.00 0.00 C ATOM 47 CD PRO A 3 28.891 3.118 6.042 1.00 0.00 C ATOM 0 HA PRO A 3 28.395 1.204 3.544 1.00 0.00 H new ATOM 0 HB2 PRO A 3 26.965 0.435 5.868 1.00 0.00 H new ATOM 0 HB3 PRO A 3 28.695 0.218 5.689 1.00 0.00 H new ATOM 0 HG2 PRO A 3 27.195 2.374 7.127 1.00 0.00 H new ATOM 0 HG3 PRO A 3 28.711 1.606 7.555 1.00 0.00 H new ATOM 0 HD2 PRO A 3 28.650 4.090 6.473 1.00 0.00 H new ATOM 0 HD3 PRO A 3 29.969 2.987 6.135 1.00 0.00 H new ATOM 55 N PRO A 4 26.176 1.556 2.546 1.00 0.00 N ATOM 56 CA PRO A 4 24.840 1.629 1.957 1.00 0.00 C ATOM 57 C PRO A 4 24.033 0.350 2.181 1.00 0.00 C ATOM 58 O PRO A 4 24.549 -0.758 2.022 1.00 0.00 O ATOM 59 CB PRO A 4 25.138 1.827 0.474 1.00 0.00 C ATOM 60 CG PRO A 4 26.423 1.103 0.248 1.00 0.00 C ATOM 61 CD PRO A 4 27.216 1.217 1.529 1.00 0.00 C ATOM 0 HA PRO A 4 24.233 2.419 2.398 1.00 0.00 H new ATOM 0 HB2 PRO A 4 24.340 1.422 -0.148 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.230 2.884 0.226 1.00 0.00 H new ATOM 0 HG2 PRO A 4 26.240 0.058 -0.002 1.00 0.00 H new ATOM 0 HG3 PRO A 4 26.971 1.539 -0.587 1.00 0.00 H new ATOM 0 HD2 PRO A 4 27.727 0.285 1.771 1.00 0.00 H new ATOM 0 HD3 PRO A 4 27.981 1.991 1.462 1.00 0.00 H new ATOM 69 N SER A 5 22.764 0.517 2.556 1.00 0.00 N ATOM 70 CA SER A 5 21.864 -0.618 2.787 1.00 0.00 C ATOM 71 C SER A 5 21.810 -1.558 1.580 1.00 0.00 C ATOM 72 O SER A 5 22.099 -2.749 1.701 1.00 0.00 O ATOM 73 CB SER A 5 20.454 -0.123 3.126 1.00 0.00 C ATOM 74 OG SER A 5 20.432 0.555 4.372 1.00 0.00 O ATOM 0 H SER A 5 22.334 1.429 2.707 1.00 0.00 H new ATOM 0 HA SER A 5 22.262 -1.180 3.631 1.00 0.00 H new ATOM 0 HB2 SER A 5 20.102 0.545 2.340 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.767 -0.969 3.157 1.00 0.00 H new ATOM 0 HG SER A 5 19.521 0.861 4.562 1.00 0.00 H new ATOM 80 N ASP A 6 21.437 -1.014 0.415 1.00 0.00 N ATOM 81 CA ASP A 6 21.364 -1.800 -0.818 1.00 0.00 C ATOM 82 C ASP A 6 22.532 -2.781 -0.911 1.00 0.00 C ATOM 83 O ASP A 6 23.685 -2.410 -0.685 1.00 0.00 O ATOM 84 CB ASP A 6 21.352 -0.881 -2.040 1.00 0.00 C ATOM 85 CG ASP A 6 21.125 -1.639 -3.334 1.00 0.00 C ATOM 86 OD1 ASP A 6 21.028 -2.884 -3.283 1.00 0.00 O ATOM 87 OD2 ASP A 6 21.041 -0.989 -4.399 1.00 0.00 O1- ATOM 0 H ASP A 6 21.182 -0.033 0.303 1.00 0.00 H new ATOM 0 HA ASP A 6 20.436 -2.371 -0.797 1.00 0.00 H new ATOM 0 HB2 ASP A 6 20.570 -0.132 -1.919 1.00 0.00 H new ATOM 0 HB3 ASP A 6 22.300 -0.346 -2.098 1.00 0.00 H new ATOM 105 N ALA A 8 23.889 -4.245 -3.527 1.00 0.00 N ATOM 106 CA ALA A 8 24.817 -3.965 -4.626 1.00 0.00 C ATOM 107 C ALA A 8 25.952 -3.051 -4.170 1.00 0.00 C ATOM 108 O ALA A 8 27.127 -3.413 -4.263 1.00 0.00 O ATOM 109 CB ALA A 8 24.076 -3.348 -5.804 1.00 0.00 C ATOM 0 HA ALA A 8 25.255 -4.910 -4.946 1.00 0.00 H new ATOM 0 HB1 ALA A 8 24.780 -3.146 -6.611 1.00 0.00 H new ATOM 0 HB2 ALA A 8 23.310 -4.040 -6.155 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.607 -2.416 -5.491 1.00 0.00 H new ATOM 115 N ALA A 9 25.591 -1.868 -3.671 1.00 0.00 N ATOM 116 CA ALA A 9 26.580 -0.854 -3.318 1.00 0.00 C ATOM 117 C ALA A 9 27.396 -1.276 -2.096 1.00 0.00 C ATOM 118 O ALA A 9 28.559 -0.896 -1.968 1.00 0.00 O ATOM 119 CB ALA A 9 25.905 0.486 -3.071 1.00 0.00 C ATOM 0 H ALA A 9 24.624 -1.591 -3.503 1.00 0.00 H new ATOM 0 HA ALA A 9 27.266 -0.750 -4.159 1.00 0.00 H new ATOM 0 HB1 ALA A 9 26.658 1.230 -2.809 1.00 0.00 H new ATOM 0 HB2 ALA A 9 25.382 0.802 -3.974 1.00 0.00 H new ATOM 0 HB3 ALA A 9 25.191 0.389 -2.253 1.00 0.00 H new ATOM 125 N TYR A 10 26.786 -2.066 -1.207 1.00 0.00 N ATOM 126 CA TYR A 10 27.464 -2.518 0.008 1.00 0.00 C ATOM 127 C TYR A 10 28.703 -3.352 -0.335 1.00 0.00 C ATOM 128 O TYR A 10 29.700 -3.317 0.386 1.00 0.00 O ATOM 129 CB TYR A 10 26.513 -3.325 0.901 1.00 0.00 C ATOM 130 CG TYR A 10 27.026 -3.505 2.314 1.00 0.00 C ATOM 131 CD1 TYR A 10 27.122 -2.423 3.183 1.00 0.00 C ATOM 132 CD2 TYR A 10 27.422 -4.752 2.775 1.00 0.00 C ATOM 133 CE1 TYR A 10 27.601 -2.583 4.470 1.00 0.00 C ATOM 134 CE2 TYR A 10 27.899 -4.920 4.062 1.00 0.00 C ATOM 135 CZ TYR A 10 27.988 -3.833 4.904 1.00 0.00 C ATOM 136 OH TYR A 10 28.465 -3.995 6.186 1.00 0.00 O ATOM 0 H TYR A 10 25.829 -2.403 -1.307 1.00 0.00 H new ATOM 0 HA TYR A 10 27.784 -1.632 0.557 1.00 0.00 H new ATOM 0 HB2 TYR A 10 25.545 -2.825 0.934 1.00 0.00 H new ATOM 0 HB3 TYR A 10 26.350 -4.305 0.453 1.00 0.00 H new ATOM 0 HD1 TYR A 10 26.818 -1.443 2.847 1.00 0.00 H new ATOM 0 HD2 TYR A 10 27.357 -5.606 2.117 1.00 0.00 H new ATOM 0 HE1 TYR A 10 27.672 -1.733 5.132 1.00 0.00 H new ATOM 0 HE2 TYR A 10 28.200 -5.899 4.406 1.00 0.00 H new ATOM 0 HH TYR A 10 28.693 -4.937 6.334 1.00 0.00 H new ATOM 146 N ALA A 11 28.634 -4.091 -1.448 1.00 0.00 N ATOM 147 CA ALA A 11 29.740 -4.943 -1.880 1.00 0.00 C ATOM 148 C ALA A 11 30.923 -4.100 -2.348 1.00 0.00 C ATOM 149 O ALA A 11 32.039 -4.261 -1.856 1.00 0.00 O ATOM 150 CB ALA A 11 29.285 -5.886 -2.985 1.00 0.00 C ATOM 0 H ALA A 11 27.822 -4.114 -2.064 1.00 0.00 H new ATOM 0 HA ALA A 11 30.065 -5.540 -1.028 1.00 0.00 H new ATOM 0 HB1 ALA A 11 30.121 -6.513 -3.295 1.00 0.00 H new ATOM 0 HB2 ALA A 11 28.476 -6.516 -2.615 1.00 0.00 H new ATOM 0 HB3 ALA A 11 28.932 -5.305 -3.837 1.00 0.00 H new ATOM 156 N GLN A 12 30.665 -3.189 -3.294 1.00 0.00 N ATOM 157 CA GLN A 12 31.708 -2.305 -3.815 1.00 0.00 C ATOM 158 C GLN A 12 32.302 -1.455 -2.691 1.00 0.00 C ATOM 159 O GLN A 12 33.502 -1.177 -2.680 1.00 0.00 O ATOM 160 CB GLN A 12 31.143 -1.401 -4.916 1.00 0.00 C ATOM 161 CG GLN A 12 32.184 -0.955 -5.934 1.00 0.00 C ATOM 162 CD GLN A 12 32.737 -2.107 -6.752 1.00 0.00 C ATOM 163 OE1 GLN A 12 32.004 -2.768 -7.490 1.00 0.00 O ATOM 164 NE2 GLN A 12 34.036 -2.358 -6.628 1.00 0.00 N ATOM 0 H GLN A 12 29.745 -3.047 -3.712 1.00 0.00 H new ATOM 0 HA GLN A 12 32.499 -2.923 -4.240 1.00 0.00 H new ATOM 0 HB2 GLN A 12 30.344 -1.931 -5.435 1.00 0.00 H new ATOM 0 HB3 GLN A 12 30.696 -0.520 -4.457 1.00 0.00 H new ATOM 0 HG2 GLN A 12 31.738 -0.220 -6.604 1.00 0.00 H new ATOM 0 HG3 GLN A 12 33.003 -0.458 -5.415 1.00 0.00 H new ATOM 0 HE21 GLN A 12 34.609 -1.787 -6.006 1.00 0.00 H new ATOM 0 HE22 GLN A 12 34.460 -3.121 -7.155 1.00 0.00 H new ATOM 173 N TRP A 13 31.449 -1.065 -1.740 1.00 0.00 N ATOM 174 CA TRP A 13 31.872 -0.269 -0.589 1.00 0.00 C ATOM 175 C TRP A 13 32.968 -1.004 0.184 1.00 0.00 C ATOM 176 O TRP A 13 34.002 -0.424 0.508 1.00 0.00 O ATOM 177 CB TRP A 13 30.664 0.006 0.311 1.00 0.00 C ATOM 178 CG TRP A 13 30.966 0.838 1.521 1.00 0.00 C ATOM 179 CD1 TRP A 13 31.117 2.191 1.576 1.00 0.00 C ATOM 180 CD2 TRP A 13 31.134 0.357 2.857 1.00 0.00 C ATOM 181 NE1 TRP A 13 31.374 2.583 2.869 1.00 0.00 N ATOM 182 CE2 TRP A 13 31.389 1.474 3.673 1.00 0.00 C ATOM 183 CE3 TRP A 13 31.096 -0.910 3.440 1.00 0.00 C ATOM 184 CZ2 TRP A 13 31.602 1.359 5.045 1.00 0.00 C ATOM 185 CZ3 TRP A 13 31.311 -1.024 4.800 1.00 0.00 C ATOM 186 CH2 TRP A 13 31.559 0.105 5.591 1.00 0.00 C ATOM 0 H TRP A 13 30.454 -1.291 -1.747 1.00 0.00 H new ATOM 0 HA TRP A 13 32.279 0.682 -0.933 1.00 0.00 H new ATOM 0 HB2 TRP A 13 29.896 0.508 -0.277 1.00 0.00 H new ATOM 0 HB3 TRP A 13 30.245 -0.946 0.636 1.00 0.00 H new ATOM 0 HD1 TRP A 13 31.045 2.857 0.729 1.00 0.00 H new ATOM 0 HE1 TRP A 13 31.528 3.543 3.179 1.00 0.00 H new ATOM 0 HE3 TRP A 13 30.902 -1.786 2.839 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 31.794 2.229 5.656 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 31.287 -2.000 5.261 1.00 0.00 H new ATOM 0 HH2 TRP A 13 31.719 -0.017 6.652 1.00 0.00 H new ATOM 197 N LEU A 14 32.739 -2.296 0.451 1.00 0.00 N ATOM 198 CA LEU A 14 33.716 -3.125 1.161 1.00 0.00 C ATOM 199 C LEU A 14 35.017 -3.225 0.362 1.00 0.00 C ATOM 200 O LEU A 14 36.108 -3.197 0.931 1.00 0.00 O ATOM 201 CB LEU A 14 33.162 -4.538 1.391 1.00 0.00 C ATOM 202 CG LEU A 14 31.996 -4.649 2.374 1.00 0.00 C ATOM 203 CD1 LEU A 14 31.394 -6.044 2.313 1.00 0.00 C ATOM 204 CD2 LEU A 14 32.452 -4.333 3.792 1.00 0.00 C ATOM 0 H LEU A 14 31.886 -2.788 0.185 1.00 0.00 H new ATOM 0 HA LEU A 14 33.915 -2.653 2.123 1.00 0.00 H new ATOM 0 HB2 LEU A 14 32.841 -4.942 0.431 1.00 0.00 H new ATOM 0 HB3 LEU A 14 33.974 -5.171 1.748 1.00 0.00 H new ATOM 0 HG LEU A 14 31.236 -3.921 2.091 1.00 0.00 H new ATOM 0 HD11 LEU A 14 30.564 -6.113 3.017 1.00 0.00 H new ATOM 0 HD12 LEU A 14 31.031 -6.240 1.304 1.00 0.00 H new ATOM 0 HD13 LEU A 14 32.154 -6.780 2.575 1.00 0.00 H new ATOM 0 HD21 LEU A 14 31.606 -4.418 4.474 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.230 -5.036 4.089 1.00 0.00 H new ATOM 0 HD23 LEU A 14 32.847 -3.318 3.829 1.00 0.00 H new ATOM 216 N ALA A 15 34.882 -3.351 -0.963 1.00 0.00 N ATOM 217 CA ALA A 15 36.032 -3.464 -1.861 1.00 0.00 C ATOM 218 C ALA A 15 36.981 -2.271 -1.728 1.00 0.00 C ATOM 219 O ALA A 15 38.199 -2.428 -1.832 1.00 0.00 O ATOM 220 CB ALA A 15 35.558 -3.603 -3.304 1.00 0.00 C ATOM 0 H ALA A 15 33.980 -3.377 -1.438 1.00 0.00 H new ATOM 0 HA ALA A 15 36.588 -4.357 -1.575 1.00 0.00 H new ATOM 0 HB1 ALA A 15 36.421 -3.686 -3.964 1.00 0.00 H new ATOM 0 HB2 ALA A 15 34.940 -4.496 -3.400 1.00 0.00 H new ATOM 0 HB3 ALA A 15 34.973 -2.726 -3.581 1.00 0.00 H new ATOM 226 N ASP A 16 36.418 -1.082 -1.496 1.00 0.00 N ATOM 227 CA ASP A 16 37.220 0.133 -1.351 1.00 0.00 C ATOM 228 C ASP A 16 37.679 0.353 0.099 1.00 0.00 C ATOM 229 O ASP A 16 38.178 1.427 0.436 1.00 0.00 O ATOM 230 CB ASP A 16 36.420 1.349 -1.830 1.00 0.00 C ATOM 231 CG ASP A 16 37.222 2.237 -2.761 1.00 0.00 C ATOM 232 OD1 ASP A 16 38.181 2.885 -2.287 1.00 0.00 O ATOM 233 OD2 ASP A 16 36.893 2.283 -3.966 1.00 0.00 O1- ATOM 0 H ASP A 16 35.413 -0.936 -1.405 1.00 0.00 H new ATOM 0 HA ASP A 16 38.112 0.010 -1.966 1.00 0.00 H new ATOM 0 HB2 ASP A 16 35.520 1.010 -2.342 1.00 0.00 H new ATOM 0 HB3 ASP A 16 36.096 1.931 -0.967 1.00 0.00 H new