USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 76 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 NoAdj-H: A 2 SEC H2 : A 2 SEC N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 2 SEC H : A 2 SEC N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 3 SEC H2 : A 3 SEC N : A 2 SEC C :(H bumps) USER MOD NoAdj-H: A 3 SEC H : A 3 SEC N : A 2 SEC C :(H bumps) USER MOD NoAdj-H: A 8 SEC H2 : A 8 SEC N : A 7 ARG C :(H bumps) USER MOD NoAdj-H: A 8 SEC H : A 8 SEC N : A 7 ARG C :(H bumps) USER MOD NoAdj-H: A 12 SEC H2 : A 12 SEC N : A 11 ARG C :(H bumps) USER MOD NoAdj-H: A 12 SEC H : A 12 SEC N : A 11 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -179:sc= 0 (180deg=-0.00098) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0247 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.607 2.509 0.639 1.00 0.00 N ATOM 2 CA GLY A 1 -9.311 1.924 -0.489 1.00 0.00 C ATOM 3 C GLY A 1 -8.388 1.122 -1.380 1.00 0.00 C ATOM 4 O GLY A 1 -8.756 0.067 -1.889 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.279 3.035 1.233 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.165 1.754 1.202 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.871 3.157 0.291 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.111 1.280 -0.123 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.781 2.715 -1.073 1.00 0.00 H new ATOM 8 N SEC A 2 -7.170 1.615 -1.547 1.00 0.00 N ATOM 9 CA SEC A 2 -6.170 0.941 -2.362 1.00 0.00 C ATOM 10 CB SEC A 2 -5.326 1.979 -3.110 1.00 0.00 C ATOM 11 SE SEC A 2 -4.190 1.198 -4.523 1.00 0.00 SE ATOM 12 C SEC A 2 -5.301 0.088 -1.452 1.00 0.00 C ATOM 13 O SEC A 2 -4.079 0.138 -1.497 1.00 0.00 O ATOM 0 HA SEC A 2 -6.651 0.302 -3.102 1.00 0.00 H new ATOM 18 N SEC A 3 -5.961 -0.656 -0.584 1.00 0.00 N ATOM 19 CA SEC A 3 -5.275 -1.487 0.392 1.00 0.00 C ATOM 20 CB SEC A 3 -6.100 -1.521 1.670 1.00 0.00 C ATOM 21 SE SEC A 3 -4.997 -1.653 3.297 1.00 0.00 SE ATOM 22 C SEC A 3 -5.070 -2.905 -0.131 1.00 0.00 C ATOM 23 O SEC A 3 -4.603 -3.787 0.583 1.00 0.00 O ATOM 0 HA SEC A 3 -4.291 -1.061 0.587 1.00 0.00 H new ATOM 28 N SER A 4 -5.437 -3.110 -1.376 1.00 0.00 N ATOM 29 CA SER A 4 -5.317 -4.417 -2.013 1.00 0.00 C ATOM 30 C SER A 4 -3.960 -4.602 -2.695 1.00 0.00 C ATOM 31 O SER A 4 -3.827 -5.404 -3.620 1.00 0.00 O ATOM 32 CB SER A 4 -6.445 -4.579 -3.029 1.00 0.00 C ATOM 33 OG SER A 4 -6.565 -3.419 -3.837 1.00 0.00 O ATOM 0 H SER A 4 -5.826 -2.385 -1.979 1.00 0.00 H new ATOM 0 HA SER A 4 -5.392 -5.183 -1.241 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.252 -5.448 -3.658 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.385 -4.765 -2.509 1.00 0.00 H new ATOM 0 HG SER A 4 -7.292 -3.544 -4.482 1.00 0.00 H new ATOM 39 N ASP A 5 -2.962 -3.871 -2.227 1.00 0.00 N ATOM 40 CA ASP A 5 -1.614 -3.956 -2.779 1.00 0.00 C ATOM 41 C ASP A 5 -0.599 -3.605 -1.695 1.00 0.00 C ATOM 42 O ASP A 5 -0.826 -2.684 -0.917 1.00 0.00 O ATOM 43 CB ASP A 5 -1.475 -3.027 -3.994 1.00 0.00 C ATOM 44 CG ASP A 5 -0.069 -3.007 -4.566 1.00 0.00 C ATOM 45 OD1 ASP A 5 0.816 -2.381 -3.946 1.00 0.00 O ATOM 46 OD2 ASP A 5 0.155 -3.628 -5.621 1.00 0.00 O ATOM 0 H ASP A 5 -3.058 -3.206 -1.460 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.422 -4.974 -3.118 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.172 -3.345 -4.769 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.759 -2.015 -3.705 1.00 0.00 H new ATOM 51 N PRO A 6 0.516 -4.350 -1.604 1.00 0.00 N ATOM 52 CA PRO A 6 1.545 -4.122 -0.579 1.00 0.00 C ATOM 53 C PRO A 6 2.257 -2.778 -0.698 1.00 0.00 C ATOM 54 O PRO A 6 2.609 -2.163 0.309 1.00 0.00 O ATOM 55 CB PRO A 6 2.529 -5.278 -0.784 1.00 0.00 C ATOM 56 CG PRO A 6 2.302 -5.736 -2.184 1.00 0.00 C ATOM 57 CD PRO A 6 0.846 -5.497 -2.469 1.00 0.00 C ATOM 0 HA PRO A 6 1.098 -4.091 0.415 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.558 -4.950 -0.638 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.347 -6.082 -0.071 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.932 -5.184 -2.882 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.553 -6.791 -2.295 1.00 0.00 H new ATOM 0 HD2 PRO A 6 0.674 -5.270 -3.521 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.240 -6.370 -2.228 1.00 0.00 H new ATOM 65 N ARG A 7 2.450 -2.307 -1.912 1.00 0.00 N ATOM 66 CA ARG A 7 3.093 -1.024 -2.118 1.00 0.00 C ATOM 67 C ARG A 7 2.082 0.074 -1.883 1.00 0.00 C ATOM 68 O ARG A 7 2.432 1.180 -1.492 1.00 0.00 O ATOM 69 CB ARG A 7 3.642 -0.894 -3.534 1.00 0.00 C ATOM 70 CG ARG A 7 4.614 0.268 -3.724 1.00 0.00 C ATOM 71 CD ARG A 7 5.908 0.082 -2.934 1.00 0.00 C ATOM 72 NE ARG A 7 5.724 0.237 -1.483 1.00 0.00 N ATOM 73 CZ ARG A 7 5.434 1.394 -0.875 1.00 0.00 C ATOM 74 NH1 ARG A 7 5.334 2.521 -1.577 1.00 0.00 N ATOM 75 NH2 ARG A 7 5.253 1.422 0.442 1.00 0.00 N ATOM 0 H ARG A 7 2.173 -2.789 -2.767 1.00 0.00 H new ATOM 0 HA ARG A 7 3.926 -0.943 -1.419 1.00 0.00 H new ATOM 0 HB2 ARG A 7 4.146 -1.822 -3.803 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.808 -0.772 -4.225 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.850 0.371 -4.783 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.132 1.195 -3.413 1.00 0.00 H new ATOM 0 HD2 ARG A 7 6.313 -0.909 -3.139 1.00 0.00 H new ATOM 0 HD3 ARG A 7 6.646 0.806 -3.280 1.00 0.00 H new ATOM 0 HE ARG A 7 5.824 -0.594 -0.900 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.479 2.508 -2.587 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.113 3.398 -1.105 1.00 0.00 H new ATOM 0 HH21 ARG A 7 5.335 0.563 0.986 1.00 0.00 H new ATOM 0 HH22 ARG A 7 5.032 2.302 0.908 1.00 0.00 H new ATOM 89 N SEC A 8 0.828 -0.256 -2.135 1.00 0.00 N ATOM 90 CA SEC A 8 -0.270 0.684 -1.977 1.00 0.00 C ATOM 91 CB SEC A 8 -1.387 0.355 -2.960 1.00 0.00 C ATOM 92 SE SEC A 8 -2.104 1.957 -3.873 1.00 0.00 SE ATOM 93 C SEC A 8 -0.791 0.642 -0.553 1.00 0.00 C ATOM 94 O SEC A 8 -1.658 1.422 -0.164 1.00 0.00 O ATOM 0 HA SEC A 8 0.093 1.690 -2.186 1.00 0.00 H new ATOM 99 N ALA A 9 -0.238 -0.270 0.223 1.00 0.00 N ATOM 100 CA ALA A 9 -0.615 -0.427 1.619 1.00 0.00 C ATOM 101 C ALA A 9 -0.242 0.819 2.410 1.00 0.00 C ATOM 102 O ALA A 9 -0.785 1.077 3.481 1.00 0.00 O ATOM 103 CB ALA A 9 0.044 -1.659 2.220 1.00 0.00 C ATOM 0 H ALA A 9 0.482 -0.921 -0.092 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.695 -0.561 1.671 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.252 -1.757 3.265 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.271 -2.545 1.669 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.128 -1.559 2.158 1.00 0.00 H new ATOM 109 N TRP A 10 0.689 1.599 1.872 1.00 0.00 N ATOM 110 CA TRP A 10 1.116 2.818 2.544 1.00 0.00 C ATOM 111 C TRP A 10 0.130 3.936 2.225 1.00 0.00 C ATOM 112 O TRP A 10 0.189 5.024 2.792 1.00 0.00 O ATOM 113 CB TRP A 10 2.565 3.197 2.161 1.00 0.00 C ATOM 114 CG TRP A 10 2.776 4.210 1.046 1.00 0.00 C ATOM 115 CD1 TRP A 10 3.671 5.242 1.104 1.00 0.00 C ATOM 116 CD2 TRP A 10 2.145 4.316 -0.254 1.00 0.00 C ATOM 117 NE1 TRP A 10 3.644 5.971 -0.056 1.00 0.00 N ATOM 118 CE2 TRP A 10 2.719 5.432 -0.901 1.00 0.00 C ATOM 119 CE3 TRP A 10 1.161 3.597 -0.938 1.00 0.00 C ATOM 120 CZ2 TRP A 10 2.346 5.834 -2.181 1.00 0.00 C ATOM 121 CZ3 TRP A 10 0.793 3.998 -2.209 1.00 0.00 C ATOM 122 CH2 TRP A 10 1.384 5.106 -2.817 1.00 0.00 C ATOM 0 H TRP A 10 1.156 1.412 0.985 1.00 0.00 H new ATOM 0 HA TRP A 10 1.119 2.652 3.621 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.056 3.581 3.056 1.00 0.00 H new ATOM 0 HB3 TRP A 10 3.085 2.281 1.880 1.00 0.00 H new ATOM 0 HD1 TRP A 10 4.311 5.453 1.948 1.00 0.00 H new ATOM 0 HE1 TRP A 10 4.223 6.787 -0.256 1.00 0.00 H new ATOM 0 HE3 TRP A 10 0.694 2.738 -0.479 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 2.802 6.692 -2.653 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 0.034 3.443 -2.741 1.00 0.00 H new ATOM 0 HH2 TRP A 10 1.074 5.393 -3.811 1.00 0.00 H new ATOM 133 N ARG A 11 -0.777 3.638 1.299 1.00 0.00 N ATOM 134 CA ARG A 11 -1.788 4.585 0.875 1.00 0.00 C ATOM 135 C ARG A 11 -2.995 4.502 1.803 1.00 0.00 C ATOM 136 O ARG A 11 -3.620 5.510 2.125 1.00 0.00 O ATOM 137 CB ARG A 11 -2.204 4.300 -0.570 1.00 0.00 C ATOM 138 CG ARG A 11 -3.069 5.376 -1.200 1.00 0.00 C ATOM 139 CD ARG A 11 -3.317 5.071 -2.667 1.00 0.00 C ATOM 140 NE ARG A 11 -4.136 6.089 -3.323 1.00 0.00 N ATOM 141 CZ ARG A 11 -4.488 6.039 -4.609 1.00 0.00 C ATOM 142 NH1 ARG A 11 -4.095 5.018 -5.369 1.00 0.00 N ATOM 143 NH2 ARG A 11 -5.232 7.007 -5.135 1.00 0.00 N ATOM 0 H ARG A 11 -0.827 2.735 0.827 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.376 5.593 0.923 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.306 4.173 -1.175 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.744 3.354 -0.599 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.020 5.442 -0.671 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.581 6.346 -1.102 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.361 4.991 -3.184 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.809 4.102 -2.755 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.456 6.882 -2.767 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.525 4.274 -4.968 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.365 4.981 -6.352 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.535 7.790 -4.555 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.500 6.967 -6.118 1.00 0.00 H new ATOM 157 N SEC A 12 -3.313 3.283 2.224 1.00 0.00 N ATOM 158 CA SEC A 12 -4.437 3.042 3.119 1.00 0.00 C ATOM 159 CB SEC A 12 -5.019 1.648 2.867 1.00 0.00 C ATOM 160 SE SEC A 12 -3.664 0.216 3.017 1.00 0.00 SE ATOM 161 C SEC A 12 -4.009 3.166 4.579 1.00 0.00 C ATOM 162 O SEC A 12 -4.832 3.437 5.455 1.00 0.00 O ATOM 0 HA SEC A 12 -5.199 3.795 2.918 1.00 0.00 H new TER 167 SEC A 12