USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 81 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 1 GLU N :NH3+ 139:sc= 0.0165 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -11.292 6.265 -0.161 1.00 0.00 N ATOM 2 CA GLU A 1 -10.220 5.535 -0.888 1.00 0.00 C ATOM 3 C GLU A 1 -9.279 4.827 0.083 1.00 0.00 C ATOM 4 O GLU A 1 -8.978 5.343 1.157 1.00 0.00 O ATOM 5 CB GLU A 1 -9.442 6.537 -1.745 1.00 0.00 C ATOM 6 CG GLU A 1 -9.913 6.596 -3.188 1.00 0.00 C ATOM 7 CD GLU A 1 -9.551 5.350 -3.971 1.00 0.00 C ATOM 8 OE1 GLU A 1 -10.269 4.336 -3.837 1.00 0.00 O ATOM 9 OE2 GLU A 1 -8.551 5.387 -4.718 1.00 0.00 O ATOM 0 H1 GLU A 1 -11.453 7.187 -0.614 1.00 0.00 H new ATOM 0 H2 GLU A 1 -12.170 5.708 -0.187 1.00 0.00 H new ATOM 0 H3 GLU A 1 -11.004 6.411 0.828 1.00 0.00 H new ATOM 0 HA GLU A 1 -10.672 4.772 -1.521 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -9.531 7.529 -1.301 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -8.384 6.274 -1.727 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -10.994 6.732 -3.208 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -9.473 7.467 -3.674 1.00 0.00 H new ATOM 18 N GLU A 2 -8.819 3.643 -0.307 1.00 0.00 N ATOM 19 CA GLU A 2 -7.911 2.863 0.529 1.00 0.00 C ATOM 20 C GLU A 2 -6.984 2.007 -0.328 1.00 0.00 C ATOM 21 O GLU A 2 -7.361 1.559 -1.410 1.00 0.00 O ATOM 22 CB GLU A 2 -8.705 1.974 1.487 1.00 0.00 C ATOM 23 CG GLU A 2 -9.862 1.245 0.823 1.00 0.00 C ATOM 24 CD GLU A 2 -11.215 1.701 1.340 1.00 0.00 C ATOM 25 OE1 GLU A 2 -11.290 2.120 2.515 1.00 0.00 O ATOM 26 OE2 GLU A 2 -12.196 1.640 0.570 1.00 0.00 O ATOM 0 H GLU A 2 -9.059 3.202 -1.195 1.00 0.00 H new ATOM 0 HA GLU A 2 -7.302 3.557 1.109 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -8.032 1.241 1.931 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -9.092 2.586 2.301 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -9.817 1.405 -0.254 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -9.756 0.173 0.991 1.00 0.00 H new ATOM 33 N LEU A 3 -5.769 1.784 0.164 1.00 0.00 N ATOM 34 CA LEU A 3 -4.789 0.982 -0.556 1.00 0.00 C ATOM 35 C LEU A 3 -4.213 -0.111 0.343 1.00 0.00 C ATOM 36 O LEU A 3 -3.936 0.126 1.519 1.00 0.00 O ATOM 37 CB LEU A 3 -3.660 1.872 -1.082 1.00 0.00 C ATOM 38 CG LEU A 3 -2.773 1.232 -2.153 1.00 0.00 C ATOM 39 CD1 LEU A 3 -3.502 1.182 -3.489 1.00 0.00 C ATOM 40 CD2 LEU A 3 -1.464 1.996 -2.286 1.00 0.00 C ATOM 0 H LEU A 3 -5.441 2.148 1.059 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.292 0.507 -1.398 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.097 2.783 -1.491 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.032 2.169 -0.242 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.545 0.211 -1.848 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.857 0.724 -4.239 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.413 0.592 -3.385 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.759 2.194 -3.801 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.845 1.528 -3.052 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.672 3.028 -2.569 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.935 1.981 -1.333 1.00 0.00 H new ATOM 52 N PRO A 4 -4.023 -1.328 -0.199 1.00 0.00 N ATOM 53 CA PRO A 4 -3.475 -2.458 0.559 1.00 0.00 C ATOM 54 C PRO A 4 -2.199 -2.090 1.310 1.00 0.00 C ATOM 55 O PRO A 4 -1.870 -2.699 2.327 1.00 0.00 O ATOM 56 CB PRO A 4 -3.182 -3.519 -0.516 1.00 0.00 C ATOM 57 CG PRO A 4 -3.355 -2.827 -1.830 1.00 0.00 C ATOM 58 CD PRO A 4 -4.319 -1.706 -1.586 1.00 0.00 C ATOM 0 HA PRO A 4 -4.169 -2.800 1.327 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -2.171 -3.912 -0.412 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -3.864 -4.365 -0.427 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -2.402 -2.448 -2.199 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.739 -3.514 -2.584 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -4.160 -0.877 -2.275 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.354 -2.027 -1.707 1.00 0.00 H new ATOM 66 N TRP A 5 -1.484 -1.091 0.803 1.00 0.00 N ATOM 67 CA TRP A 5 -0.246 -0.643 1.430 1.00 0.00 C ATOM 68 C TRP A 5 -0.169 0.879 1.461 1.00 0.00 C ATOM 69 O TRP A 5 -0.534 1.549 0.496 1.00 0.00 O ATOM 70 CB TRP A 5 0.965 -1.212 0.686 1.00 0.00 C ATOM 71 CG TRP A 5 1.024 -0.801 -0.753 1.00 0.00 C ATOM 72 CD1 TRP A 5 1.495 0.376 -1.250 1.00 0.00 C ATOM 73 CD2 TRP A 5 0.594 -1.567 -1.879 1.00 0.00 C ATOM 74 NE1 TRP A 5 1.386 0.390 -2.620 1.00 0.00 N ATOM 75 CE2 TRP A 5 0.834 -0.795 -3.031 1.00 0.00 C ATOM 76 CE3 TRP A 5 0.030 -2.831 -2.022 1.00 0.00 C ATOM 77 CZ2 TRP A 5 0.528 -1.252 -4.310 1.00 0.00 C ATOM 78 CZ3 TRP A 5 -0.275 -3.286 -3.290 1.00 0.00 C ATOM 79 CH2 TRP A 5 -0.025 -2.499 -4.421 1.00 0.00 C ATOM 0 H TRP A 5 -1.740 -0.577 -0.040 1.00 0.00 H new ATOM 0 HA TRP A 5 -0.237 -1.009 2.457 1.00 0.00 H new ATOM 0 HB2 TRP A 5 1.876 -0.886 1.187 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.940 -2.300 0.745 1.00 0.00 H new ATOM 0 HD1 TRP A 5 1.896 1.182 -0.654 1.00 0.00 H new ATOM 0 HE1 TRP A 5 1.669 1.156 -3.230 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -0.166 -3.446 -1.156 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 0.720 -0.645 -5.182 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -0.714 -4.265 -3.411 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -0.273 -2.883 -5.399 1.00 0.00 H new ATOM 90 N ASP A 6 0.307 1.421 2.578 1.00 0.00 N ATOM 91 CA ASP A 6 0.432 2.865 2.734 1.00 0.00 C ATOM 92 C ASP A 6 1.510 3.422 1.811 1.00 0.00 C ATOM 93 O ASP A 6 1.265 4.355 1.045 1.00 0.00 O ATOM 94 CB ASP A 6 0.758 3.215 4.189 1.00 0.00 C ATOM 95 CG ASP A 6 -0.428 3.016 5.111 1.00 0.00 C ATOM 96 OD1 ASP A 6 -0.817 1.851 5.336 1.00 0.00 O ATOM 97 OD2 ASP A 6 -0.967 4.027 5.608 1.00 0.00 O ATOM 0 H ASP A 6 0.612 0.881 3.388 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.521 3.318 2.463 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.588 2.597 4.531 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.088 4.252 4.245 1.00 0.00 H new ATOM 102 N GLU A 7 2.705 2.845 1.888 1.00 0.00 N ATOM 103 CA GLU A 7 3.822 3.284 1.059 1.00 0.00 C ATOM 104 C GLU A 7 4.762 2.122 0.751 1.00 0.00 C ATOM 105 O GLU A 7 5.676 1.832 1.523 1.00 0.00 O ATOM 106 CB GLU A 7 4.591 4.409 1.756 1.00 0.00 C ATOM 107 CG GLU A 7 4.072 5.798 1.423 1.00 0.00 C ATOM 108 CD GLU A 7 4.440 6.824 2.476 1.00 0.00 C ATOM 109 OE1 GLU A 7 4.706 6.424 3.629 1.00 0.00 O ATOM 110 OE2 GLU A 7 4.462 8.030 2.147 1.00 0.00 O ATOM 0 H GLU A 7 2.925 2.072 2.516 1.00 0.00 H new ATOM 0 HA GLU A 7 3.418 3.659 0.118 1.00 0.00 H new ATOM 0 HB2 GLU A 7 4.539 4.260 2.834 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.643 4.346 1.476 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.474 6.111 0.459 1.00 0.00 H new ATOM 0 HG3 GLU A 7 2.988 5.762 1.319 1.00 0.00 H new ATOM 117 N LEU A 8 4.529 1.463 -0.378 1.00 0.00 N ATOM 118 CA LEU A 8 5.355 0.333 -0.787 1.00 0.00 C ATOM 119 C LEU A 8 6.315 0.736 -1.901 1.00 0.00 C ATOM 120 O LEU A 8 7.437 0.237 -1.979 1.00 0.00 O ATOM 121 CB LEU A 8 4.475 -0.828 -1.253 1.00 0.00 C ATOM 122 CG LEU A 8 5.149 -2.201 -1.236 1.00 0.00 C ATOM 123 CD1 LEU A 8 4.861 -2.921 0.072 1.00 0.00 C ATOM 124 CD2 LEU A 8 4.687 -3.037 -2.419 1.00 0.00 C ATOM 0 H LEU A 8 3.775 1.691 -1.026 1.00 0.00 H new ATOM 0 HA LEU A 8 5.940 0.013 0.075 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.588 -0.868 -0.620 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.134 -0.621 -2.267 1.00 0.00 H new ATOM 0 HG LEU A 8 6.226 -2.056 -1.318 1.00 0.00 H new ATOM 0 HD11 LEU A 8 5.349 -3.896 0.066 1.00 0.00 H new ATOM 0 HD12 LEU A 8 5.243 -2.330 0.904 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.785 -3.054 0.185 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.177 -4.010 -2.390 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.607 -3.173 -2.369 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.946 -2.528 -3.347 1.00 0.00 H new ATOM 136 N ASP A 9 5.866 1.643 -2.763 1.00 0.00 N ATOM 137 CA ASP A 9 6.685 2.113 -3.874 1.00 0.00 C ATOM 138 C ASP A 9 7.860 2.943 -3.369 1.00 0.00 C ATOM 139 O ASP A 9 8.937 2.940 -3.967 1.00 0.00 O ATOM 140 CB ASP A 9 5.840 2.941 -4.843 1.00 0.00 C ATOM 141 CG ASP A 9 5.177 4.125 -4.165 1.00 0.00 C ATOM 142 OD1 ASP A 9 4.434 3.909 -3.184 1.00 0.00 O ATOM 143 OD2 ASP A 9 5.399 5.268 -4.617 1.00 0.00 O ATOM 0 H ASP A 9 4.940 2.067 -2.713 1.00 0.00 H new ATOM 0 HA ASP A 9 7.077 1.242 -4.398 1.00 0.00 H new ATOM 0 HB2 ASP A 9 6.471 3.298 -5.657 1.00 0.00 H new ATOM 0 HB3 ASP A 9 5.075 2.305 -5.288 1.00 0.00 H new ATOM 148 N LEU A 10 7.648 3.651 -2.265 1.00 0.00 N ATOM 149 CA LEU A 10 8.690 4.485 -1.679 1.00 0.00 C ATOM 150 C LEU A 10 9.126 3.938 -0.322 1.00 0.00 C ATOM 151 O LEU A 10 8.880 4.555 0.716 1.00 0.00 O ATOM 152 CB LEU A 10 8.196 5.926 -1.529 1.00 0.00 C ATOM 153 CG LEU A 10 9.290 6.964 -1.278 1.00 0.00 C ATOM 154 CD1 LEU A 10 10.332 6.920 -2.385 1.00 0.00 C ATOM 155 CD2 LEU A 10 8.688 8.356 -1.165 1.00 0.00 C ATOM 0 H LEU A 10 6.763 3.664 -1.758 1.00 0.00 H new ATOM 0 HA LEU A 10 9.550 4.472 -2.348 1.00 0.00 H new ATOM 0 HB2 LEU A 10 7.654 6.204 -2.433 1.00 0.00 H new ATOM 0 HB3 LEU A 10 7.483 5.965 -0.705 1.00 0.00 H new ATOM 0 HG LEU A 10 9.782 6.725 -0.335 1.00 0.00 H new ATOM 0 HD11 LEU A 10 11.103 7.666 -2.189 1.00 0.00 H new ATOM 0 HD12 LEU A 10 10.786 5.929 -2.418 1.00 0.00 H new ATOM 0 HD13 LEU A 10 9.856 7.133 -3.342 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.481 9.082 -0.986 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.170 8.605 -2.091 1.00 0.00 H new ATOM 0 HD23 LEU A 10 7.981 8.380 -0.336 1.00 0.00 H new ATOM 167 N GLY A 11 9.773 2.778 -0.337 1.00 0.00 N ATOM 168 CA GLY A 11 10.231 2.168 0.897 1.00 0.00 C ATOM 169 C GLY A 11 11.625 1.584 0.771 1.00 0.00 C ATOM 170 O GLY A 11 11.736 0.375 0.474 1.00 0.00 O ATOM 171 OXT GLY A 11 12.603 2.333 0.969 1.00 0.00 O ATOM 0 H GLY A 11 9.989 2.249 -1.182 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.223 2.913 1.692 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.536 1.381 1.190 1.00 0.00 H new TER 175 GLY A 11