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= -1.07 K(o=-1.1,f=-1.7) USER MOD Single : A 75 GLN : amide:sc= -1.22 K(o=-1.2,f=-2.3) USER MOD Single : A 77 HIS : no HE2:sc= -3.35! C(o=-3.3!,f=-6.3!) USER MOD ----------------------------------------------------------------- ATOM 87 N PRO A 68 2.705 -5.420 34.120 1.00 0.00 N ATOM 88 CA PRO A 68 2.555 -6.049 32.812 1.00 0.00 C ATOM 89 C PRO A 68 1.165 -6.685 32.680 1.00 0.00 C ATOM 90 O PRO A 68 0.942 -7.743 33.257 1.00 0.00 O ATOM 91 CB PRO A 68 3.685 -7.098 32.743 1.00 0.00 C ATOM 92 CG PRO A 68 3.965 -7.436 34.205 1.00 0.00 C ATOM 93 CD PRO A 68 3.767 -6.087 34.856 1.00 0.00 C ATOM 0 HA PRO A 68 2.631 -5.337 31.990 1.00 0.00 H new ATOM 0 HB2 PRO A 68 3.377 -7.980 32.181 1.00 0.00 H new ATOM 0 HB3 PRO A 68 4.571 -6.699 32.249 1.00 0.00 H new ATOM 0 HG2 PRO A 68 3.277 -8.186 34.594 1.00 0.00 H new ATOM 0 HG3 PRO A 68 4.974 -7.821 34.353 1.00 0.00 H new ATOM 0 HD2 PRO A 68 3.498 -6.200 35.906 1.00 0.00 H new ATOM 0 HD3 PRO A 68 4.687 -5.503 34.823 1.00 0.00 H new ATOM 101 N HIS A 69 0.242 -6.079 31.914 1.00 0.00 N ATOM 102 CA HIS A 69 -1.089 -6.619 31.667 1.00 0.00 C ATOM 103 C HIS A 69 -1.795 -7.124 32.921 1.00 0.00 C ATOM 104 O HIS A 69 -2.225 -8.266 33.047 1.00 0.00 O ATOM 105 CB HIS A 69 -1.043 -7.604 30.505 1.00 0.00 C ATOM 106 CG HIS A 69 -2.393 -8.064 30.009 1.00 0.00 C ATOM 107 ND1 HIS A 69 -2.623 -9.139 29.176 1.00 0.00 N ATOM 108 CD2 HIS A 69 -3.610 -7.538 30.350 1.00 0.00 C ATOM 109 CE1 HIS A 69 -3.953 -9.250 29.019 1.00 0.00 C ATOM 110 NE2 HIS A 69 -4.587 -8.293 29.710 1.00 0.00 N ATOM 0 H HIS A 69 0.410 -5.188 31.446 1.00 0.00 H new ATOM 0 HA HIS A 69 -1.738 -5.800 31.358 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -0.506 -7.142 29.677 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -0.467 -8.478 30.811 1.00 0.00 H new ATOM 0 HD1 HIS A 69 -1.914 -9.740 28.756 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -3.780 -6.691 30.998 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -4.442 -10.004 28.420 1.00 0.00 H new ATOM 118 N GLY A 70 -2.039 -6.148 33.776 1.00 0.00 N ATOM 119 CA GLY A 70 -2.799 -6.224 35.016 1.00 0.00 C ATOM 120 C GLY A 70 -4.280 -6.576 34.894 1.00 0.00 C ATOM 121 O GLY A 70 -5.029 -6.150 35.765 1.00 0.00 O ATOM 0 H GLY A 70 -1.684 -5.206 33.611 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -2.325 -6.965 35.660 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -2.719 -5.263 35.523 1.00 0.00 H new ATOM 125 N GLY A 71 -4.732 -7.260 33.840 1.00 0.00 N ATOM 126 CA GLY A 71 -6.086 -7.803 33.734 1.00 0.00 C ATOM 127 C GLY A 71 -6.856 -7.361 32.491 1.00 0.00 C ATOM 128 O GLY A 71 -7.815 -8.037 32.136 1.00 0.00 O ATOM 0 H GLY A 71 -4.155 -7.455 33.022 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -6.028 -8.891 33.741 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -6.651 -7.509 34.618 1.00 0.00 H new ATOM 132 N GLY A 72 -6.424 -6.294 31.803 1.00 0.00 N ATOM 133 CA GLY A 72 -6.882 -6.029 30.428 1.00 0.00 C ATOM 134 C GLY A 72 -7.332 -4.605 30.137 1.00 0.00 C ATOM 135 O GLY A 72 -7.963 -4.372 29.112 1.00 0.00 O ATOM 0 H GLY A 72 -5.766 -5.607 32.169 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -6.073 -6.280 29.742 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -7.709 -6.703 30.206 1.00 0.00 H new ATOM 139 N TRP A 73 -7.040 -3.662 31.030 1.00 0.00 N ATOM 140 CA TRP A 73 -7.703 -2.358 31.070 1.00 0.00 C ATOM 141 C TRP A 73 -6.661 -1.246 31.019 1.00 0.00 C ATOM 142 O TRP A 73 -6.107 -1.000 29.958 1.00 0.00 O ATOM 143 CB TRP A 73 -8.622 -2.326 32.304 1.00 0.00 C ATOM 144 CG TRP A 73 -8.175 -3.170 33.446 1.00 0.00 C ATOM 145 CD1 TRP A 73 -6.941 -3.180 33.980 1.00 0.00 C ATOM 146 CD2 TRP A 73 -8.902 -4.250 34.096 1.00 0.00 C ATOM 147 NE1 TRP A 73 -6.840 -4.228 34.844 1.00 0.00 N ATOM 148 CE2 TRP A 73 -8.031 -4.896 35.013 1.00 0.00 C ATOM 149 CE3 TRP A 73 -10.208 -4.757 33.978 1.00 0.00 C ATOM 150 CZ2 TRP A 73 -8.441 -5.981 35.802 1.00 0.00 C ATOM 151 CZ3 TRP A 73 -10.636 -5.850 34.754 1.00 0.00 C ATOM 152 CH2 TRP A 73 -9.756 -6.459 35.668 1.00 0.00 C ATOM 0 H TRP A 73 -6.331 -3.781 31.753 1.00 0.00 H new ATOM 0 HA TRP A 73 -8.337 -2.192 30.199 1.00 0.00 H new ATOM 0 HB2 TRP A 73 -8.709 -1.295 32.647 1.00 0.00 H new ATOM 0 HB3 TRP A 73 -9.619 -2.647 32.003 1.00 0.00 H new ATOM 0 HD1 TRP A 73 -6.156 -2.471 33.759 1.00 0.00 H new ATOM 0 HE1 TRP A 73 -5.974 -4.490 35.315 1.00 0.00 H new ATOM 0 HE3 TRP A 73 -10.894 -4.300 33.280 1.00 0.00 H new ATOM 0 HZ2 TRP A 73 -7.758 -6.441 36.501 1.00 0.00 H new ATOM 0 HZ3 TRP A 73 -11.644 -6.223 34.648 1.00 0.00 H new ATOM 0 HH2 TRP A 73 -10.091 -7.293 36.266 1.00 0.00 H new ATOM 163 N GLY A 74 -6.350 -0.610 32.153 1.00 0.00 N ATOM 164 CA GLY A 74 -5.370 0.471 32.211 1.00 0.00 C ATOM 165 C GLY A 74 -3.937 -0.028 32.396 1.00 0.00 C ATOM 166 O GLY A 74 -2.994 0.582 31.901 1.00 0.00 O ATOM 0 H GLY A 74 -6.772 -0.833 33.054 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -5.429 1.056 31.293 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -5.624 1.140 33.033 1.00 0.00 H new ATOM 170 N GLN A 75 -3.748 -1.145 33.102 1.00 0.00 N ATOM 171 CA GLN A 75 -2.418 -1.675 33.389 1.00 0.00 C ATOM 172 C GLN A 75 -1.657 -2.008 32.103 1.00 0.00 C ATOM 173 O GLN A 75 -0.495 -1.643 31.991 1.00 0.00 O ATOM 174 CB GLN A 75 -2.499 -2.877 34.335 1.00 0.00 C ATOM 175 CG GLN A 75 -2.697 -2.471 35.800 1.00 0.00 C ATOM 176 CD GLN A 75 -3.939 -1.626 35.996 1.00 0.00 C ATOM 177 OE1 GLN A 75 -5.041 -2.145 36.048 1.00 0.00 O ATOM 178 NE2 GLN A 75 -3.842 -0.313 35.965 1.00 0.00 N ATOM 0 H GLN A 75 -4.510 -1.703 33.488 1.00 0.00 H new ATOM 0 HA GLN A 75 -1.850 -0.897 33.899 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.323 -3.520 34.027 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -1.585 -3.465 34.246 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -2.768 -3.367 36.417 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -1.824 -1.916 36.143 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -2.924 0.130 35.921 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -4.685 0.261 35.985 1.00 0.00 H new ATOM 187 N PRO A 76 -2.272 -2.646 31.095 1.00 0.00 N ATOM 188 CA PRO A 76 -1.682 -2.796 29.781 1.00 0.00 C ATOM 189 C PRO A 76 -1.797 -1.494 28.951 1.00 0.00 C ATOM 190 O PRO A 76 -2.056 -1.563 27.752 1.00 0.00 O ATOM 191 CB PRO A 76 -2.426 -4.001 29.200 1.00 0.00 C ATOM 192 CG PRO A 76 -3.834 -3.921 29.795 1.00 0.00 C ATOM 193 CD PRO A 76 -3.648 -3.100 31.056 1.00 0.00 C ATOM 0 HA PRO A 76 -0.606 -2.971 29.790 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -2.455 -3.960 28.111 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -1.935 -4.936 29.471 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -4.532 -3.445 29.107 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -4.231 -4.911 30.017 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -4.330 -2.250 31.062 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -3.877 -3.698 31.938 1.00 0.00 H new ATOM 201 N HIS A 77 -1.556 -0.312 29.547 1.00 0.00 N ATOM 202 CA HIS A 77 -1.495 0.996 28.905 1.00 0.00 C ATOM 203 C HIS A 77 -2.881 1.627 28.717 1.00 0.00 C ATOM 204 O HIS A 77 -3.882 1.142 29.230 1.00 0.00 O ATOM 205 CB HIS A 77 -0.591 0.994 27.651 1.00 0.00 C ATOM 206 CG HIS A 77 -0.100 2.355 27.224 1.00 0.00 C ATOM 207 ND1 HIS A 77 0.182 2.756 25.936 1.00 0.00 N ATOM 208 CD2 HIS A 77 0.013 3.453 28.029 1.00 0.00 C ATOM 209 CE1 HIS A 77 0.454 4.073 25.968 1.00 0.00 C ATOM 210 NE2 HIS A 77 0.327 4.535 27.222 1.00 0.00 N ATOM 0 H HIS A 77 -1.390 -0.251 30.551 1.00 0.00 H new ATOM 0 HA HIS A 77 -0.992 1.675 29.593 1.00 0.00 H new ATOM 0 HB2 HIS A 77 0.271 0.356 27.843 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -1.142 0.546 26.824 1.00 0.00 H new ATOM 0 HD1 HIS A 77 0.184 2.161 25.107 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -0.119 3.474 29.101 1.00 0.00 H new ATOM 0 HE1 HIS A 77 0.733 4.670 25.112 1.00 0.00 H new ATOM 218 N GLY A 78 -2.921 2.821 28.120 1.00 0.00 N ATOM 219 CA GLY A 78 -4.050 3.718 28.287 1.00 0.00 C ATOM 220 C GLY A 78 -3.782 5.181 27.962 1.00 0.00 C ATOM 221 O GLY A 78 -4.681 5.977 28.203 1.00 0.00 O ATOM 0 H GLY A 78 -2.181 3.182 27.518 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.866 3.368 27.655 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -4.395 3.651 29.319 1.00 0.00 H new ATOM 225 N GLY A 79 -2.582 5.584 27.525 1.00 0.00 N ATOM 226 CA GLY A 79 -2.298 6.956 27.105 1.00 0.00 C ATOM 227 C GLY A 79 -0.851 7.348 27.380 1.00 0.00 C ATOM 228 O GLY A 79 -0.127 7.659 26.440 1.00 0.00 O ATOM 0 H GLY A 79 -1.778 4.961 27.454 1.00 0.00 H new ATOM 0 HA2 GLY A 79 -2.506 7.060 26.040 1.00 0.00 H new ATOM 0 HA3 GLY A 79 -2.965 7.641 27.628 1.00 0.00 H new