USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 82 hydrogens (2 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 GLY N :NH3+ -140:sc= 0.0116 (180deg=0) USER MOD Single : A 4 SER OG : rot -75:sc= 0.172 USER MOD Single : A 5 ASN : amide:sc= -0.363 K(o=-0.36,f=-8.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.943 -17.253 3.925 1.00 0.00 N ATOM 2 CA GLY A 1 6.931 -16.508 3.174 1.00 0.00 C ATOM 3 C GLY A 1 7.575 -15.255 2.652 1.00 0.00 C ATOM 4 O GLY A 1 8.600 -15.345 1.985 1.00 0.00 O ATOM 0 H1 GLY A 1 7.844 -18.269 3.727 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.891 -16.935 3.639 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.814 -17.084 4.943 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.546 -17.110 2.351 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.083 -16.263 3.814 1.00 0.00 H new ATOM 10 N CYS A 2 7.019 -14.087 2.963 1.00 0.00 N ATOM 11 CA CYS A 2 7.541 -12.766 2.643 1.00 0.00 C ATOM 12 C CYS A 2 7.530 -12.440 1.140 1.00 0.00 C ATOM 13 O CYS A 2 7.063 -11.367 0.787 1.00 0.00 O ATOM 14 CB CYS A 2 8.908 -12.538 3.309 1.00 0.00 C ATOM 15 SG CYS A 2 9.044 -11.048 4.329 1.00 0.00 S ATOM 0 H CYS A 2 6.139 -14.037 3.476 1.00 0.00 H new ATOM 0 HA CYS A 2 6.848 -12.042 3.072 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.138 -13.404 3.930 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.669 -12.493 2.530 1.00 0.00 H new ATOM 20 N CYS A 3 7.930 -13.335 0.225 1.00 0.00 N ATOM 21 CA CYS A 3 7.606 -13.173 -1.198 1.00 0.00 C ATOM 22 C CYS A 3 6.087 -13.215 -1.420 1.00 0.00 C ATOM 23 O CYS A 3 5.587 -12.706 -2.422 1.00 0.00 O ATOM 24 CB CYS A 3 8.294 -14.223 -2.083 1.00 0.00 C ATOM 25 SG CYS A 3 9.937 -13.742 -2.684 1.00 0.00 S ATOM 0 H CYS A 3 8.473 -14.170 0.443 1.00 0.00 H new ATOM 0 HA CYS A 3 7.987 -12.196 -1.494 1.00 0.00 H new ATOM 0 HB2 CYS A 3 8.385 -15.151 -1.519 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.654 -14.432 -2.940 1.00 0.00 H new ATOM 30 N SER A 4 5.343 -13.792 -0.478 1.00 0.00 N ATOM 31 CA SER A 4 3.893 -13.785 -0.391 1.00 0.00 C ATOM 32 C SER A 4 3.299 -12.419 -0.016 1.00 0.00 C ATOM 33 O SER A 4 2.072 -12.281 0.018 1.00 0.00 O ATOM 34 CB SER A 4 3.464 -14.886 0.590 1.00 0.00 C ATOM 35 OG SER A 4 4.519 -15.406 1.396 1.00 0.00 O ATOM 0 H SER A 4 5.769 -14.308 0.292 1.00 0.00 H new ATOM 0 HA SER A 4 3.492 -13.987 -1.384 1.00 0.00 H new ATOM 0 HB2 SER A 4 2.687 -14.490 1.243 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.019 -15.705 0.025 1.00 0.00 H new ATOM 0 HG SER A 4 5.083 -15.997 0.855 1.00 0.00 H new ATOM 41 N ASN A 5 4.130 -11.410 0.249 1.00 0.00 N ATOM 42 CA ASN A 5 3.733 -10.089 0.714 1.00 0.00 C ATOM 43 C ASN A 5 4.490 -9.039 -0.102 1.00 0.00 C ATOM 44 O ASN A 5 5.718 -9.103 -0.159 1.00 0.00 O ATOM 45 CB ASN A 5 4.077 -9.996 2.207 1.00 0.00 C ATOM 46 CG ASN A 5 3.717 -8.673 2.868 1.00 0.00 C ATOM 47 OD1 ASN A 5 3.390 -7.693 2.216 1.00 0.00 O ATOM 48 ND2 ASN A 5 3.750 -8.608 4.188 1.00 0.00 N ATOM 0 H ASN A 5 5.140 -11.499 0.139 1.00 0.00 H new ATOM 0 HA ASN A 5 2.665 -9.916 0.585 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.563 -10.800 2.734 1.00 0.00 H new ATOM 0 HB3 ASN A 5 5.146 -10.167 2.330 1.00 0.00 H new ATOM 0 HD21 ASN A 5 3.502 -7.740 4.662 1.00 0.00 H new ATOM 0 HD22 ASN A 5 4.023 -9.426 4.732 1.00 0.00 H new ATOM 55 N PRO A 6 3.835 -8.022 -0.687 1.00 0.00 N ATOM 56 CA PRO A 6 4.513 -6.992 -1.476 1.00 0.00 C ATOM 57 C PRO A 6 5.452 -6.064 -0.694 1.00 0.00 C ATOM 58 O PRO A 6 6.042 -5.128 -1.236 1.00 0.00 O ATOM 59 CB PRO A 6 3.412 -6.278 -2.266 1.00 0.00 C ATOM 60 CG PRO A 6 2.149 -6.516 -1.438 1.00 0.00 C ATOM 61 CD PRO A 6 2.394 -7.854 -0.741 1.00 0.00 C ATOM 0 HA PRO A 6 5.233 -7.456 -2.149 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.624 -5.214 -2.374 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.313 -6.687 -3.272 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.991 -5.715 -0.715 1.00 0.00 H new ATOM 0 HG3 PRO A 6 1.262 -6.554 -2.070 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.964 -7.856 0.260 1.00 0.00 H new ATOM 0 HD3 PRO A 6 1.927 -8.671 -1.291 1.00 0.00 H new ATOM 69 N ARG A 7 5.647 -6.375 0.577 1.00 0.00 N ATOM 70 CA ARG A 7 6.663 -5.865 1.488 1.00 0.00 C ATOM 71 C ARG A 7 8.032 -6.508 1.237 1.00 0.00 C ATOM 72 O ARG A 7 9.044 -5.841 1.456 1.00 0.00 O ATOM 73 CB ARG A 7 6.176 -6.132 2.924 1.00 0.00 C ATOM 74 CG ARG A 7 7.119 -5.625 4.022 1.00 0.00 C ATOM 75 CD ARG A 7 6.519 -5.894 5.406 1.00 0.00 C ATOM 76 NE ARG A 7 7.515 -5.691 6.469 1.00 0.00 N ATOM 77 CZ ARG A 7 7.576 -4.716 7.382 1.00 0.00 C ATOM 78 NH1 ARG A 7 6.711 -3.710 7.394 1.00 0.00 N ATOM 79 NH2 ARG A 7 8.538 -4.773 8.292 1.00 0.00 N ATOM 0 H ARG A 7 5.043 -7.053 1.041 1.00 0.00 H new ATOM 0 HA ARG A 7 6.800 -4.796 1.325 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.201 -5.664 3.056 1.00 0.00 H new ATOM 0 HB3 ARG A 7 6.034 -7.205 3.052 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.087 -6.119 3.936 1.00 0.00 H new ATOM 0 HG3 ARG A 7 7.294 -4.557 3.896 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.668 -5.233 5.571 1.00 0.00 H new ATOM 0 HD3 ARG A 7 6.141 -6.916 5.449 1.00 0.00 H new ATOM 0 HE ARG A 7 8.259 -6.387 6.516 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.972 -3.665 6.693 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.785 -2.982 8.105 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.204 -5.545 8.282 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.612 -4.045 9.002 1.00 0.00 H new ATOM 93 N CYS A 8 8.095 -7.774 0.811 1.00 0.00 N ATOM 94 CA CYS A 8 9.336 -8.541 0.672 1.00 0.00 C ATOM 95 C CYS A 8 9.401 -9.302 -0.661 1.00 0.00 C ATOM 96 O CYS A 8 10.199 -10.232 -0.825 1.00 0.00 O ATOM 97 CB CYS A 8 9.586 -9.445 1.889 1.00 0.00 C ATOM 98 SG CYS A 8 8.307 -9.555 3.166 1.00 0.00 S ATOM 0 H CYS A 8 7.265 -8.305 0.547 1.00 0.00 H new ATOM 0 HA CYS A 8 10.157 -7.824 0.647 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.772 -10.453 1.519 1.00 0.00 H new ATOM 0 HB3 CYS A 8 10.504 -9.107 2.369 1.00 0.00 H new ATOM 103 N ALA A 9 8.583 -8.895 -1.635 1.00 0.00 N ATOM 104 CA ALA A 9 8.452 -9.532 -2.938 1.00 0.00 C ATOM 105 C ALA A 9 9.748 -9.561 -3.755 1.00 0.00 C ATOM 106 O ALA A 9 9.822 -10.310 -4.729 1.00 0.00 O ATOM 107 CB ALA A 9 7.327 -8.843 -3.712 1.00 0.00 C ATOM 0 H ALA A 9 7.974 -8.084 -1.529 1.00 0.00 H new ATOM 0 HA ALA A 9 8.210 -10.580 -2.764 1.00 0.00 H new ATOM 0 HB1 ALA A 9 7.219 -9.311 -4.690 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.393 -8.939 -3.159 1.00 0.00 H new ATOM 0 HB3 ALA A 9 7.567 -7.787 -3.839 1.00 0.00 H new ATOM 113 N TRP A 10 10.779 -8.795 -3.380 1.00 0.00 N ATOM 114 CA TRP A 10 12.071 -8.818 -4.021 1.00 0.00 C ATOM 115 C TRP A 10 12.640 -10.236 -3.977 1.00 0.00 C ATOM 116 O TRP A 10 13.032 -10.776 -5.018 1.00 0.00 O ATOM 117 CB TRP A 10 12.983 -7.840 -3.283 1.00 0.00 C ATOM 118 CG TRP A 10 12.764 -6.370 -3.488 1.00 0.00 C ATOM 119 CD1 TRP A 10 11.655 -5.774 -3.981 1.00 0.00 C ATOM 120 CD2 TRP A 10 13.687 -5.284 -3.181 1.00 0.00 C ATOM 121 NE1 TRP A 10 11.813 -4.403 -3.954 1.00 0.00 N ATOM 122 CE2 TRP A 10 13.053 -4.043 -3.470 1.00 0.00 C ATOM 123 CE3 TRP A 10 14.997 -5.229 -2.664 1.00 0.00 C ATOM 124 CZ2 TRP A 10 13.689 -2.813 -3.245 1.00 0.00 C ATOM 125 CZ3 TRP A 10 15.661 -4.003 -2.474 1.00 0.00 C ATOM 126 CH2 TRP A 10 15.006 -2.794 -2.759 1.00 0.00 C ATOM 0 H TRP A 10 10.723 -8.133 -2.606 1.00 0.00 H new ATOM 0 HA TRP A 10 11.990 -8.521 -5.067 1.00 0.00 H new ATOM 0 HB2 TRP A 10 12.895 -8.044 -2.216 1.00 0.00 H new ATOM 0 HB3 TRP A 10 14.011 -8.066 -3.566 1.00 0.00 H new ATOM 0 HD1 TRP A 10 10.779 -6.292 -4.341 1.00 0.00 H new ATOM 0 HE1 TRP A 10 11.100 -3.738 -4.255 1.00 0.00 H new ATOM 0 HE3 TRP A 10 15.503 -6.148 -2.408 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 13.169 -1.887 -3.444 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 16.677 -3.992 -2.108 1.00 0.00 H new ATOM 0 HH2 TRP A 10 15.513 -1.853 -2.605 1.00 0.00 H new ATOM 137 N ARG A 11 12.663 -10.861 -2.791 1.00 0.00 N ATOM 138 CA ARG A 11 13.522 -12.018 -2.534 1.00 0.00 C ATOM 139 C ARG A 11 13.264 -12.673 -1.173 1.00 0.00 C ATOM 140 O ARG A 11 14.129 -13.387 -0.661 1.00 0.00 O ATOM 141 CB ARG A 11 15.012 -11.603 -2.670 1.00 0.00 C ATOM 142 CG ARG A 11 15.833 -12.621 -3.477 1.00 0.00 C ATOM 143 CD ARG A 11 16.224 -12.102 -4.869 1.00 0.00 C ATOM 144 NE ARG A 11 17.518 -11.401 -4.862 1.00 0.00 N ATOM 145 CZ ARG A 11 18.721 -11.971 -5.010 1.00 0.00 C ATOM 146 NH1 ARG A 11 18.849 -13.292 -5.030 1.00 0.00 N ATOM 147 NH2 ARG A 11 19.801 -11.216 -5.171 1.00 0.00 N ATOM 0 H ARG A 11 12.092 -10.580 -1.993 1.00 0.00 H new ATOM 0 HA ARG A 11 13.277 -12.772 -3.282 1.00 0.00 H new ATOM 0 HB2 ARG A 11 15.072 -10.628 -3.153 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.448 -11.494 -1.677 1.00 0.00 H new ATOM 0 HG2 ARG A 11 16.736 -12.874 -2.922 1.00 0.00 H new ATOM 0 HG3 ARG A 11 15.258 -13.540 -3.586 1.00 0.00 H new ATOM 0 HD2 ARG A 11 16.271 -12.939 -5.566 1.00 0.00 H new ATOM 0 HD3 ARG A 11 15.450 -11.427 -5.233 1.00 0.00 H new ATOM 0 HE ARG A 11 17.497 -10.389 -4.733 1.00 0.00 H new ATOM 0 HH11 ARG A 11 18.025 -13.886 -4.932 1.00 0.00 H new ATOM 0 HH12 ARG A 11 19.771 -13.713 -5.143 1.00 0.00 H new ATOM 0 HH21 ARG A 11 19.716 -10.200 -5.182 1.00 0.00 H new ATOM 0 HH22 ARG A 11 20.716 -11.652 -5.283 1.00 0.00 H new ATOM 161 N CYS A 12 12.053 -12.512 -0.641 1.00 0.00 N ATOM 162 CA CYS A 12 11.474 -13.368 0.391 1.00 0.00 C ATOM 163 C CYS A 12 12.133 -13.365 1.768 1.00 0.00 C ATOM 164 O CYS A 12 11.781 -14.178 2.619 1.00 0.00 O ATOM 165 CB CYS A 12 11.099 -14.771 -0.126 1.00 0.00 C ATOM 166 SG CYS A 12 11.217 -15.121 -1.898 1.00 0.00 S ATOM 0 H CYS A 12 11.429 -11.758 -0.926 1.00 0.00 H new ATOM 0 HA CYS A 12 10.540 -12.853 0.615 1.00 0.00 H new ATOM 0 HB2 CYS A 12 11.731 -15.492 0.393 1.00 0.00 H new ATOM 0 HB3 CYS A 12 10.072 -14.969 0.180 1.00 0.00 H new HETATM 171 N NH2 A 13 13.008 -12.418 2.046 1.00 0.00 N TER 174 NH2 A 13