USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=1 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 HD1:sc= -0.55 X(o=-0.55,f=-0.28) USER MOD Single : A 75 GLN : amide:sc= -0.656 K(o=-0.66,f=-1.5) USER MOD Single : A 77 HIS : no HE2:sc= -2.72! C(o=-2.7!,f=-5.3!) USER MOD ----------------------------------------------------------------- ATOM 87 N PRO A 68 1.414 -5.641 35.975 1.00 0.00 N ATOM 88 CA PRO A 68 0.171 -4.923 35.727 1.00 0.00 C ATOM 89 C PRO A 68 -0.629 -5.655 34.635 1.00 0.00 C ATOM 90 O PRO A 68 -0.509 -6.870 34.498 1.00 0.00 O ATOM 91 CB PRO A 68 0.638 -3.511 35.372 1.00 0.00 C ATOM 92 CG PRO A 68 1.888 -3.771 34.558 1.00 0.00 C ATOM 93 CD PRO A 68 2.468 -5.039 35.180 1.00 0.00 C ATOM 0 HA PRO A 68 -0.523 -4.874 36.566 1.00 0.00 H new ATOM 0 HB2 PRO A 68 -0.113 -2.968 34.799 1.00 0.00 H new ATOM 0 HB3 PRO A 68 0.850 -2.918 36.262 1.00 0.00 H new ATOM 0 HG2 PRO A 68 1.656 -3.913 33.502 1.00 0.00 H new ATOM 0 HG3 PRO A 68 2.588 -2.938 34.622 1.00 0.00 H new ATOM 0 HD2 PRO A 68 2.809 -5.727 34.406 1.00 0.00 H new ATOM 0 HD3 PRO A 68 3.333 -4.804 35.800 1.00 0.00 H new ATOM 101 N HIS A 69 -1.488 -4.962 33.873 1.00 0.00 N ATOM 102 CA HIS A 69 -2.395 -5.571 32.900 1.00 0.00 C ATOM 103 C HIS A 69 -3.552 -6.279 33.602 1.00 0.00 C ATOM 104 O HIS A 69 -4.708 -5.887 33.421 1.00 0.00 O ATOM 105 CB HIS A 69 -1.645 -6.437 31.865 1.00 0.00 C ATOM 106 CG HIS A 69 -2.298 -6.503 30.507 1.00 0.00 C ATOM 107 ND1 HIS A 69 -1.635 -6.604 29.304 1.00 0.00 N ATOM 108 CD2 HIS A 69 -3.638 -6.467 30.236 1.00 0.00 C ATOM 109 CE1 HIS A 69 -2.560 -6.620 28.328 1.00 0.00 C ATOM 110 NE2 HIS A 69 -3.792 -6.522 28.851 1.00 0.00 N ATOM 0 H HIS A 69 -1.570 -3.946 33.919 1.00 0.00 H new ATOM 0 HA HIS A 69 -2.849 -4.777 32.307 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -0.634 -6.046 31.748 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -1.552 -7.449 32.258 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -4.434 -6.407 30.964 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -2.342 -6.700 27.273 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -4.671 -6.493 28.335 1.00 0.00 H new ATOM 118 N GLY A 70 -3.277 -7.287 34.423 1.00 0.00 N ATOM 119 CA GLY A 70 -4.222 -7.851 35.372 1.00 0.00 C ATOM 120 C GLY A 70 -5.306 -8.736 34.765 1.00 0.00 C ATOM 121 O GLY A 70 -5.822 -9.586 35.479 1.00 0.00 O ATOM 0 H GLY A 70 -2.366 -7.744 34.445 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -3.668 -8.435 36.107 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -4.702 -7.034 35.910 1.00 0.00 H new ATOM 125 N GLY A 71 -5.664 -8.532 33.495 1.00 0.00 N ATOM 126 CA GLY A 71 -6.741 -9.222 32.801 1.00 0.00 C ATOM 127 C GLY A 71 -7.050 -8.547 31.464 1.00 0.00 C ATOM 128 O GLY A 71 -7.210 -9.255 30.476 1.00 0.00 O ATOM 0 H GLY A 71 -5.188 -7.852 32.902 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -6.462 -10.262 32.632 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -7.635 -9.229 33.425 1.00 0.00 H new ATOM 132 N GLY A 72 -7.071 -7.202 31.400 1.00 0.00 N ATOM 133 CA GLY A 72 -7.283 -6.490 30.127 1.00 0.00 C ATOM 134 C GLY A 72 -8.228 -5.297 30.228 1.00 0.00 C ATOM 135 O GLY A 72 -9.164 -5.182 29.445 1.00 0.00 O ATOM 0 H GLY A 72 -6.945 -6.592 32.208 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -6.320 -6.145 29.752 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -7.679 -7.192 29.393 1.00 0.00 H new ATOM 139 N TRP A 73 -8.025 -4.441 31.228 1.00 0.00 N ATOM 140 CA TRP A 73 -9.000 -3.446 31.660 1.00 0.00 C ATOM 141 C TRP A 73 -8.306 -2.118 32.014 1.00 0.00 C ATOM 142 O TRP A 73 -7.655 -1.547 31.147 1.00 0.00 O ATOM 143 CB TRP A 73 -9.821 -4.102 32.783 1.00 0.00 C ATOM 144 CG TRP A 73 -9.134 -5.095 33.657 1.00 0.00 C ATOM 145 CD1 TRP A 73 -7.859 -5.030 34.077 1.00 0.00 C ATOM 146 CD2 TRP A 73 -9.654 -6.360 34.148 1.00 0.00 C ATOM 147 NE1 TRP A 73 -7.570 -6.141 34.819 1.00 0.00 N ATOM 148 CE2 TRP A 73 -8.653 -6.985 34.938 1.00 0.00 C ATOM 149 CE3 TRP A 73 -10.865 -7.050 33.968 1.00 0.00 C ATOM 150 CZ2 TRP A 73 -8.871 -8.215 35.570 1.00 0.00 C ATOM 151 CZ3 TRP A 73 -11.099 -8.289 34.594 1.00 0.00 C ATOM 152 CH2 TRP A 73 -10.104 -8.868 35.403 1.00 0.00 C ATOM 0 H TRP A 73 -7.161 -4.421 31.770 1.00 0.00 H new ATOM 0 HA TRP A 73 -9.695 -3.154 30.872 1.00 0.00 H new ATOM 0 HB2 TRP A 73 -10.211 -3.308 33.420 1.00 0.00 H new ATOM 0 HB3 TRP A 73 -10.679 -4.595 32.326 1.00 0.00 H new ATOM 0 HD1 TRP A 73 -7.171 -4.226 33.862 1.00 0.00 H new ATOM 0 HE1 TRP A 73 -6.658 -6.324 35.237 1.00 0.00 H new ATOM 0 HE3 TRP A 73 -11.630 -6.622 33.338 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 -8.098 -8.658 36.181 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -12.043 -8.795 34.453 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -10.287 -9.812 35.894 1.00 0.00 H new ATOM 163 N GLY A 74 -8.393 -1.637 33.265 1.00 0.00 N ATOM 164 CA GLY A 74 -7.774 -0.388 33.738 1.00 0.00 C ATOM 165 C GLY A 74 -6.561 -0.609 34.650 1.00 0.00 C ATOM 166 O GLY A 74 -6.018 0.337 35.207 1.00 0.00 O ATOM 0 H GLY A 74 -8.912 -2.121 33.997 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -7.466 0.204 32.876 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -8.521 0.196 34.276 1.00 0.00 H new ATOM 170 N GLN A 75 -6.168 -1.873 34.818 1.00 0.00 N ATOM 171 CA GLN A 75 -4.967 -2.327 35.497 1.00 0.00 C ATOM 172 C GLN A 75 -3.728 -2.376 34.566 1.00 0.00 C ATOM 173 O GLN A 75 -2.615 -2.388 35.090 1.00 0.00 O ATOM 174 CB GLN A 75 -5.257 -3.715 36.103 1.00 0.00 C ATOM 175 CG GLN A 75 -6.271 -3.771 37.272 1.00 0.00 C ATOM 176 CD GLN A 75 -7.554 -2.953 37.124 1.00 0.00 C ATOM 177 OE1 GLN A 75 -7.641 -1.826 37.581 1.00 0.00 O ATOM 178 NE2 GLN A 75 -8.581 -3.471 36.470 1.00 0.00 N ATOM 0 H GLN A 75 -6.720 -2.652 34.458 1.00 0.00 H new ATOM 0 HA GLN A 75 -4.717 -1.610 36.279 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -5.622 -4.364 35.306 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.314 -4.137 36.451 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -6.551 -4.813 37.427 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -5.762 -3.440 38.177 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -8.517 -4.413 36.084 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -9.436 -2.928 36.352 1.00 0.00 H new ATOM 187 N PRO A 76 -3.819 -2.449 33.219 1.00 0.00 N ATOM 188 CA PRO A 76 -2.820 -1.841 32.346 1.00 0.00 C ATOM 189 C PRO A 76 -3.100 -0.328 32.255 1.00 0.00 C ATOM 190 O PRO A 76 -4.062 0.161 32.844 1.00 0.00 O ATOM 191 CB PRO A 76 -3.017 -2.530 30.992 1.00 0.00 C ATOM 192 CG PRO A 76 -4.486 -2.965 30.966 1.00 0.00 C ATOM 193 CD PRO A 76 -4.967 -2.811 32.402 1.00 0.00 C ATOM 0 HA PRO A 76 -1.796 -1.960 32.701 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -2.794 -1.851 30.169 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -2.352 -3.387 30.887 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -5.069 -2.345 30.286 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -4.587 -3.995 30.624 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -5.739 -2.044 32.466 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -5.411 -3.741 32.758 1.00 0.00 H new ATOM 201 N HIS A 77 -2.314 0.411 31.463 1.00 0.00 N ATOM 202 CA HIS A 77 -2.420 1.864 31.350 1.00 0.00 C ATOM 203 C HIS A 77 -2.065 2.557 32.679 1.00 0.00 C ATOM 204 O HIS A 77 -1.570 1.915 33.606 1.00 0.00 O ATOM 205 CB HIS A 77 -3.748 2.286 30.681 1.00 0.00 C ATOM 206 CG HIS A 77 -3.800 3.733 30.256 1.00 0.00 C ATOM 207 ND1 HIS A 77 -4.886 4.570 30.373 1.00 0.00 N ATOM 208 CD2 HIS A 77 -2.736 4.491 29.851 1.00 0.00 C ATOM 209 CE1 HIS A 77 -4.473 5.812 30.060 1.00 0.00 C ATOM 210 NE2 HIS A 77 -3.160 5.810 29.784 1.00 0.00 N ATOM 0 H HIS A 77 -1.581 0.010 30.878 1.00 0.00 H new ATOM 0 HA HIS A 77 -1.662 2.234 30.659 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -3.916 1.657 29.807 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -4.567 2.094 31.374 1.00 0.00 H new ATOM 0 HD1 HIS A 77 -5.830 4.299 30.647 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -1.744 4.128 29.624 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -5.108 6.685 30.035 1.00 0.00 H new ATOM 218 N GLY A 78 -2.105 3.892 32.714 1.00 0.00 N ATOM 219 CA GLY A 78 -1.357 4.655 33.701 1.00 0.00 C ATOM 220 C GLY A 78 -0.853 6.017 33.247 1.00 0.00 C ATOM 221 O GLY A 78 0.028 6.537 33.919 1.00 0.00 O ATOM 0 H GLY A 78 -2.650 4.462 32.067 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -1.989 4.797 34.577 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -0.501 4.060 34.019 1.00 0.00 H new ATOM 225 N GLY A 79 -1.290 6.571 32.113 1.00 0.00 N ATOM 226 CA GLY A 79 -0.905 7.908 31.670 1.00 0.00 C ATOM 227 C GLY A 79 -0.712 7.944 30.161 1.00 0.00 C ATOM 228 O GLY A 79 -1.493 8.579 29.460 1.00 0.00 O ATOM 0 H GLY A 79 -1.927 6.097 31.473 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -1.672 8.627 31.960 1.00 0.00 H new ATOM 0 HA3 GLY A 79 0.018 8.208 32.166 1.00 0.00 H new