USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 64 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 69 HIS : no HE2:sc= -3.05! C(o=-3.1!,f=-6.1!) USER MOD Single : A 75 GLN : amide:sc= -0.929 X(o=-0.93,f=-0.92) USER MOD Single : A 77 HIS : no HE2:sc= -0.197 K(o=-0.2,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 87 N PRO A 68 1.792 -6.187 36.691 1.00 0.00 N ATOM 88 CA PRO A 68 0.722 -5.362 36.153 1.00 0.00 C ATOM 89 C PRO A 68 0.397 -5.838 34.721 1.00 0.00 C ATOM 90 O PRO A 68 0.910 -6.862 34.273 1.00 0.00 O ATOM 91 CB PRO A 68 1.290 -3.948 36.250 1.00 0.00 C ATOM 92 CG PRO A 68 2.756 -4.138 35.915 1.00 0.00 C ATOM 93 CD PRO A 68 3.064 -5.538 36.440 1.00 0.00 C ATOM 0 HA PRO A 68 -0.232 -5.416 36.678 1.00 0.00 H new ATOM 0 HB2 PRO A 68 0.802 -3.270 35.550 1.00 0.00 H new ATOM 0 HB3 PRO A 68 1.156 -3.528 37.247 1.00 0.00 H new ATOM 0 HG2 PRO A 68 2.935 -4.063 34.842 1.00 0.00 H new ATOM 0 HG3 PRO A 68 3.378 -3.383 36.396 1.00 0.00 H new ATOM 0 HD2 PRO A 68 3.648 -6.102 35.713 1.00 0.00 H new ATOM 0 HD3 PRO A 68 3.657 -5.485 37.353 1.00 0.00 H new ATOM 101 N HIS A 69 -0.442 -5.107 33.979 1.00 0.00 N ATOM 102 CA HIS A 69 -1.281 -5.663 32.920 1.00 0.00 C ATOM 103 C HIS A 69 -2.331 -6.622 33.501 1.00 0.00 C ATOM 104 O HIS A 69 -2.457 -6.752 34.715 1.00 0.00 O ATOM 105 CB HIS A 69 -0.467 -6.178 31.712 1.00 0.00 C ATOM 106 CG HIS A 69 -1.297 -6.452 30.483 1.00 0.00 C ATOM 107 ND1 HIS A 69 -1.125 -7.514 29.624 1.00 0.00 N ATOM 108 CD2 HIS A 69 -2.452 -5.811 30.120 1.00 0.00 C ATOM 109 CE1 HIS A 69 -2.166 -7.525 28.775 1.00 0.00 C ATOM 110 NE2 HIS A 69 -3.016 -6.530 29.076 1.00 0.00 N ATOM 0 H HIS A 69 -0.556 -4.101 34.101 1.00 0.00 H new ATOM 0 HA HIS A 69 -1.864 -4.858 32.472 1.00 0.00 H new ATOM 0 HB2 HIS A 69 0.299 -5.443 31.464 1.00 0.00 H new ATOM 0 HB3 HIS A 69 0.050 -7.093 32.000 1.00 0.00 H new ATOM 0 HD1 HIS A 69 -0.347 -8.174 29.631 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -2.850 -4.911 30.565 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -2.300 -8.231 27.968 1.00 0.00 H new ATOM 118 N GLY A 70 -3.246 -7.112 32.658 1.00 0.00 N ATOM 119 CA GLY A 70 -4.585 -7.437 33.125 1.00 0.00 C ATOM 120 C GLY A 70 -5.710 -7.285 32.113 1.00 0.00 C ATOM 121 O GLY A 70 -6.856 -7.268 32.549 1.00 0.00 O ATOM 0 H GLY A 70 -3.082 -7.288 31.667 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -4.582 -8.467 33.480 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -4.810 -6.804 33.984 1.00 0.00 H new ATOM 125 N GLY A 71 -5.443 -7.069 30.824 1.00 0.00 N ATOM 126 CA GLY A 71 -6.466 -6.964 29.790 1.00 0.00 C ATOM 127 C GLY A 71 -6.135 -5.851 28.806 1.00 0.00 C ATOM 128 O GLY A 71 -5.851 -6.139 27.646 1.00 0.00 O ATOM 0 H GLY A 71 -4.494 -6.961 30.467 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -6.549 -7.912 29.258 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -7.435 -6.771 30.250 1.00 0.00 H new ATOM 132 N GLY A 72 -6.181 -4.596 29.260 1.00 0.00 N ATOM 133 CA GLY A 72 -5.899 -3.451 28.394 1.00 0.00 C ATOM 134 C GLY A 72 -6.553 -2.168 28.887 1.00 0.00 C ATOM 135 O GLY A 72 -7.227 -1.500 28.109 1.00 0.00 O ATOM 0 H GLY A 72 -6.411 -4.348 30.222 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -4.821 -3.304 28.332 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -6.249 -3.668 27.385 1.00 0.00 H new ATOM 139 N TRP A 73 -6.469 -1.881 30.192 1.00 0.00 N ATOM 140 CA TRP A 73 -7.211 -0.794 30.812 1.00 0.00 C ATOM 141 C TRP A 73 -6.432 -0.202 32.000 1.00 0.00 C ATOM 142 O TRP A 73 -5.292 0.230 31.848 1.00 0.00 O ATOM 143 CB TRP A 73 -8.588 -1.381 31.162 1.00 0.00 C ATOM 144 CG TRP A 73 -8.632 -2.819 31.543 1.00 0.00 C ATOM 145 CD1 TRP A 73 -7.765 -3.449 32.355 1.00 0.00 C ATOM 146 CD2 TRP A 73 -9.528 -3.839 31.021 1.00 0.00 C ATOM 147 NE1 TRP A 73 -8.071 -4.781 32.371 1.00 0.00 N ATOM 148 CE2 TRP A 73 -9.168 -5.084 31.597 1.00 0.00 C ATOM 149 CE3 TRP A 73 -10.583 -3.839 30.091 1.00 0.00 C ATOM 150 CZ2 TRP A 73 -9.841 -6.275 31.296 1.00 0.00 C ATOM 151 CZ3 TRP A 73 -11.270 -5.027 29.773 1.00 0.00 C ATOM 152 CH2 TRP A 73 -10.907 -6.243 30.382 1.00 0.00 C ATOM 0 H TRP A 73 -5.881 -2.402 30.843 1.00 0.00 H new ATOM 0 HA TRP A 73 -7.350 0.062 30.152 1.00 0.00 H new ATOM 0 HB2 TRP A 73 -9.005 -0.800 31.984 1.00 0.00 H new ATOM 0 HB3 TRP A 73 -9.245 -1.237 30.305 1.00 0.00 H new ATOM 0 HD1 TRP A 73 -6.961 -2.981 32.903 1.00 0.00 H new ATOM 0 HE1 TRP A 73 -7.543 -5.476 32.900 1.00 0.00 H new ATOM 0 HE3 TRP A 73 -10.871 -2.914 29.613 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 -9.545 -7.204 31.760 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -12.079 -5.005 29.058 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -11.447 -7.149 30.147 1.00 0.00 H new ATOM 163 N GLY A 74 -6.988 -0.226 33.217 1.00 0.00 N ATOM 164 CA GLY A 74 -6.327 0.337 34.391 1.00 0.00 C ATOM 165 C GLY A 74 -5.125 -0.498 34.824 1.00 0.00 C ATOM 166 O GLY A 74 -4.112 0.051 35.231 1.00 0.00 O ATOM 0 H GLY A 74 -7.902 -0.634 33.411 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -6.002 1.354 34.172 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -7.040 0.400 35.213 1.00 0.00 H new ATOM 170 N GLN A 75 -5.221 -1.824 34.710 1.00 0.00 N ATOM 171 CA GLN A 75 -4.233 -2.785 35.180 1.00 0.00 C ATOM 172 C GLN A 75 -2.841 -2.585 34.540 1.00 0.00 C ATOM 173 O GLN A 75 -1.850 -2.754 35.241 1.00 0.00 O ATOM 174 CB GLN A 75 -4.759 -4.213 34.951 1.00 0.00 C ATOM 175 CG GLN A 75 -5.801 -4.733 35.953 1.00 0.00 C ATOM 176 CD GLN A 75 -6.914 -3.729 36.210 1.00 0.00 C ATOM 177 OE1 GLN A 75 -6.835 -2.920 37.122 1.00 0.00 O ATOM 178 NE2 GLN A 75 -7.909 -3.663 35.344 1.00 0.00 N ATOM 0 H GLN A 75 -6.024 -2.272 34.269 1.00 0.00 H new ATOM 0 HA GLN A 75 -4.089 -2.618 36.247 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -5.194 -4.259 33.953 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -3.908 -4.895 34.960 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -6.232 -5.660 35.575 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -5.307 -4.972 36.895 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -7.970 -4.341 34.584 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -8.617 -2.934 35.435 1.00 0.00 H new ATOM 187 N PRO A 76 -2.706 -2.321 33.225 1.00 0.00 N ATOM 188 CA PRO A 76 -1.398 -2.097 32.601 1.00 0.00 C ATOM 189 C PRO A 76 -0.816 -0.681 32.722 1.00 0.00 C ATOM 190 O PRO A 76 0.383 -0.531 32.507 1.00 0.00 O ATOM 191 CB PRO A 76 -1.571 -2.474 31.134 1.00 0.00 C ATOM 192 CG PRO A 76 -3.067 -2.294 30.877 1.00 0.00 C ATOM 193 CD PRO A 76 -3.721 -2.578 32.218 1.00 0.00 C ATOM 0 HA PRO A 76 -0.668 -2.705 33.135 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -0.975 -1.833 30.485 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -1.255 -3.500 30.946 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -3.292 -1.285 30.532 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -3.423 -2.980 30.109 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -4.591 -1.939 32.370 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -4.070 -3.609 32.271 1.00 0.00 H new ATOM 201 N HIS A 77 -1.635 0.340 32.987 1.00 0.00 N ATOM 202 CA HIS A 77 -1.296 1.733 33.240 1.00 0.00 C ATOM 203 C HIS A 77 0.171 2.008 33.592 1.00 0.00 C ATOM 204 O HIS A 77 0.677 1.583 34.627 1.00 0.00 O ATOM 205 CB HIS A 77 -2.222 2.359 34.289 1.00 0.00 C ATOM 206 CG HIS A 77 -1.855 3.801 34.534 1.00 0.00 C ATOM 207 ND1 HIS A 77 -1.499 4.356 35.744 1.00 0.00 N ATOM 208 CD2 HIS A 77 -1.530 4.702 33.556 1.00 0.00 C ATOM 209 CE1 HIS A 77 -0.964 5.564 35.493 1.00 0.00 C ATOM 210 NE2 HIS A 77 -0.944 5.801 34.172 1.00 0.00 N ATOM 0 H HIS A 77 -2.643 0.193 33.033 1.00 0.00 H new ATOM 0 HA HIS A 77 -1.452 2.215 32.275 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -3.257 2.294 33.952 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -2.155 1.798 35.221 1.00 0.00 H new ATOM 0 HD1 HIS A 77 -1.619 3.929 36.662 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -1.699 4.580 32.496 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -0.602 6.247 36.247 1.00 0.00 H new ATOM 218 N GLY A 78 0.807 2.794 32.719 1.00 0.00 N ATOM 219 CA GLY A 78 2.215 3.126 32.753 1.00 0.00 C ATOM 220 C GLY A 78 2.518 4.549 32.320 1.00 0.00 C ATOM 221 O GLY A 78 3.562 4.738 31.712 1.00 0.00 O ATOM 0 H GLY A 78 0.322 3.232 31.936 1.00 0.00 H new ATOM 0 HA2 GLY A 78 2.590 2.976 33.765 1.00 0.00 H new ATOM 0 HA3 GLY A 78 2.757 2.436 32.107 1.00 0.00 H new ATOM 225 N GLY A 79 1.614 5.515 32.503 1.00 0.00 N ATOM 226 CA GLY A 79 1.828 6.905 32.113 1.00 0.00 C ATOM 227 C GLY A 79 0.538 7.497 31.568 1.00 0.00 C ATOM 228 O GLY A 79 -0.098 8.307 32.232 1.00 0.00 O ATOM 0 H GLY A 79 0.703 5.349 32.931 1.00 0.00 H new ATOM 0 HA2 GLY A 79 2.169 7.484 32.971 1.00 0.00 H new ATOM 0 HA3 GLY A 79 2.612 6.963 31.358 1.00 0.00 H new