USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 103 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 GLY N :NH3+ -160:sc= 1.24 (180deg=1.17) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0223 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= 0.674 K(o=0.67,f=-9.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.462 7.605 -4.278 1.00 0.00 N ATOM 2 CA GLY A 1 -0.354 8.162 -3.209 1.00 0.00 C ATOM 3 C GLY A 1 -0.590 7.119 -2.165 1.00 0.00 C ATOM 4 O GLY A 1 -0.616 5.930 -2.493 1.00 0.00 O ATOM 0 H1 GLY A 1 0.905 8.378 -4.815 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.202 6.998 -3.870 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.137 7.041 -4.914 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.145 9.025 -2.769 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.305 8.513 -3.609 1.00 0.00 H new ATOM 10 N CYS A 2 -0.756 7.547 -0.929 1.00 0.00 N ATOM 11 CA CYS A 2 -0.914 6.653 0.208 1.00 0.00 C ATOM 12 C CYS A 2 -2.042 5.642 0.066 1.00 0.00 C ATOM 13 O CYS A 2 -3.186 5.985 -0.234 1.00 0.00 O ATOM 14 CB CYS A 2 -1.056 7.433 1.503 1.00 0.00 C ATOM 15 SG CYS A 2 0.485 8.223 2.077 1.00 0.00 S ATOM 0 H CYS A 2 -0.786 8.536 -0.680 1.00 0.00 H new ATOM 0 HA CYS A 2 0.004 6.067 0.236 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.816 8.202 1.369 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.417 6.760 2.281 1.00 0.00 H new ATOM 20 N CYS A 3 -1.682 4.407 0.246 1.00 0.00 N ATOM 21 CA CYS A 3 -2.594 3.306 0.223 1.00 0.00 C ATOM 22 C CYS A 3 -2.719 2.764 1.636 1.00 0.00 C ATOM 23 O CYS A 3 -1.699 2.471 2.275 1.00 0.00 O ATOM 24 CB CYS A 3 -2.027 2.158 -0.603 1.00 0.00 C ATOM 25 SG CYS A 3 -1.463 2.523 -2.297 1.00 0.00 S ATOM 0 H CYS A 3 -0.715 4.131 0.418 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.541 3.653 -0.190 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.185 1.735 -0.054 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.790 1.382 -0.665 1.00 0.00 H new ATOM 30 N SER A 4 -3.916 2.673 2.138 1.00 0.00 N ATOM 31 CA SER A 4 -4.157 2.009 3.400 1.00 0.00 C ATOM 32 C SER A 4 -4.534 0.545 3.141 1.00 0.00 C ATOM 33 O SER A 4 -4.498 -0.307 4.036 1.00 0.00 O ATOM 34 CB SER A 4 -5.260 2.746 4.151 1.00 0.00 C ATOM 35 OG SER A 4 -6.325 3.077 3.271 1.00 0.00 O ATOM 0 H SER A 4 -4.752 3.052 1.693 1.00 0.00 H new ATOM 0 HA SER A 4 -3.257 2.022 4.015 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.633 2.124 4.965 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.858 3.653 4.602 1.00 0.00 H new ATOM 0 HG SER A 4 -7.026 3.548 3.768 1.00 0.00 H new ATOM 41 N ARG A 5 -4.856 0.284 1.889 1.00 0.00 N ATOM 42 CA ARG A 5 -5.337 -0.998 1.419 1.00 0.00 C ATOM 43 C ARG A 5 -4.303 -1.639 0.472 1.00 0.00 C ATOM 44 O ARG A 5 -3.337 -0.969 0.048 1.00 0.00 O ATOM 45 CB ARG A 5 -6.652 -0.765 0.641 1.00 0.00 C ATOM 46 CG ARG A 5 -6.481 0.156 -0.564 1.00 0.00 C ATOM 47 CD ARG A 5 -7.765 0.337 -1.350 1.00 0.00 C ATOM 48 NE ARG A 5 -8.846 0.901 -0.544 1.00 0.00 N ATOM 49 CZ ARG A 5 -10.061 1.218 -1.005 1.00 0.00 C ATOM 50 NH1 ARG A 5 -10.312 1.191 -2.316 1.00 0.00 N ATOM 51 NH2 ARG A 5 -11.003 1.605 -0.154 1.00 0.00 N ATOM 0 H ARG A 5 -4.787 0.982 1.148 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.500 -1.662 2.268 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.043 -1.725 0.304 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.395 -0.338 1.315 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.128 1.130 -0.225 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.712 -0.251 -1.221 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -7.575 0.989 -2.203 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.080 -0.627 -1.750 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.660 1.065 0.445 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -9.576 0.928 -2.971 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -11.240 1.434 -2.663 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.798 1.659 0.844 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.932 1.848 -0.498 1.00 0.00 H new ATOM 65 N PRO A 6 -4.465 -2.946 0.152 1.00 0.00 N ATOM 66 CA PRO A 6 -3.662 -3.620 -0.874 1.00 0.00 C ATOM 67 C PRO A 6 -3.841 -2.936 -2.258 1.00 0.00 C ATOM 68 O PRO A 6 -4.799 -2.177 -2.470 1.00 0.00 O ATOM 69 CB PRO A 6 -4.233 -5.056 -0.899 1.00 0.00 C ATOM 70 CG PRO A 6 -5.552 -4.962 -0.221 1.00 0.00 C ATOM 71 CD PRO A 6 -5.399 -3.889 0.804 1.00 0.00 C ATOM 0 HA PRO A 6 -2.594 -3.589 -0.659 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.340 -5.419 -1.921 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.573 -5.752 -0.381 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.341 -4.716 -0.931 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.824 -5.911 0.242 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.352 -3.416 1.040 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.995 -4.277 1.739 1.00 0.00 H new ATOM 79 N PRO A 7 -2.931 -3.177 -3.217 1.00 0.00 N ATOM 80 CA PRO A 7 -1.788 -4.074 -3.076 1.00 0.00 C ATOM 81 C PRO A 7 -0.525 -3.349 -2.682 1.00 0.00 C ATOM 82 O PRO A 7 0.585 -3.795 -2.937 1.00 0.00 O ATOM 83 CB PRO A 7 -1.646 -4.650 -4.462 1.00 0.00 C ATOM 84 CG PRO A 7 -2.357 -3.702 -5.397 1.00 0.00 C ATOM 85 CD PRO A 7 -2.968 -2.612 -4.558 1.00 0.00 C ATOM 0 HA PRO A 7 -1.942 -4.815 -2.292 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.595 -4.748 -4.735 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -2.084 -5.647 -4.514 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.659 -3.282 -6.121 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.126 -4.227 -5.963 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.398 -1.685 -4.622 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.986 -2.383 -4.872 1.00 0.00 H new ATOM 93 N CYS A 8 -0.703 -2.294 -1.989 1.00 0.00 N ATOM 94 CA CYS A 8 0.415 -1.486 -1.535 1.00 0.00 C ATOM 95 C CYS A 8 0.911 -1.999 -0.184 1.00 0.00 C ATOM 96 O CYS A 8 1.812 -1.443 0.387 1.00 0.00 O ATOM 97 CB CYS A 8 -0.004 -0.021 -1.404 1.00 0.00 C ATOM 98 SG CYS A 8 -0.758 0.706 -2.913 1.00 0.00 S ATOM 0 H CYS A 8 -1.619 -1.944 -1.707 1.00 0.00 H new ATOM 0 HA CYS A 8 1.218 -1.559 -2.269 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.715 0.066 -0.582 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.871 0.569 -1.132 1.00 0.00 H new ATOM 103 N ILE A 9 0.314 -3.102 0.290 1.00 0.00 N ATOM 104 CA ILE A 9 0.681 -3.717 1.573 1.00 0.00 C ATOM 105 C ILE A 9 2.054 -4.376 1.527 1.00 0.00 C ATOM 106 O ILE A 9 2.645 -4.691 2.563 1.00 0.00 O ATOM 107 CB ILE A 9 -0.374 -4.705 2.089 1.00 0.00 C ATOM 108 CG1 ILE A 9 -0.719 -5.764 1.030 1.00 0.00 C ATOM 109 CG2 ILE A 9 -1.616 -3.959 2.566 1.00 0.00 C ATOM 110 CD1 ILE A 9 -1.721 -6.804 1.495 1.00 0.00 C ATOM 0 H ILE A 9 -0.433 -3.591 -0.203 1.00 0.00 H new ATOM 0 HA ILE A 9 0.726 -2.892 2.284 1.00 0.00 H new ATOM 0 HB ILE A 9 0.047 -5.237 2.943 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.115 -5.263 0.147 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.198 -6.269 0.725 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.354 -4.675 2.928 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.344 -3.278 3.373 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.039 -3.390 1.738 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -1.910 -7.513 0.689 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.321 -7.334 2.359 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.654 -6.312 1.771 1.00 0.00 H new ATOM 122 N ALA A 10 2.530 -4.621 0.322 1.00 0.00 N ATOM 123 CA ALA A 10 3.891 -5.099 0.094 1.00 0.00 C ATOM 124 C ALA A 10 4.885 -3.993 0.512 1.00 0.00 C ATOM 125 O ALA A 10 4.472 -2.951 1.048 1.00 0.00 O ATOM 126 CB ALA A 10 4.072 -5.453 -1.380 1.00 0.00 C ATOM 0 H ALA A 10 1.987 -4.496 -0.532 1.00 0.00 H new ATOM 0 HA ALA A 10 4.078 -5.994 0.688 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.089 -5.809 -1.546 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.364 -6.234 -1.656 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.893 -4.568 -1.991 1.00 0.00 H new ATOM 132 N ASN A 11 6.167 -4.180 0.293 1.00 0.00 N ATOM 133 CA ASN A 11 7.107 -3.121 0.651 1.00 0.00 C ATOM 134 C ASN A 11 7.080 -2.054 -0.416 1.00 0.00 C ATOM 135 O ASN A 11 7.886 -2.041 -1.346 1.00 0.00 O ATOM 136 CB ASN A 11 8.541 -3.618 0.910 1.00 0.00 C ATOM 137 CG ASN A 11 8.636 -4.619 2.043 1.00 0.00 C ATOM 138 OD1 ASN A 11 8.561 -5.830 1.826 1.00 0.00 O ATOM 139 ND2 ASN A 11 8.783 -4.141 3.250 1.00 0.00 N ATOM 0 H ASN A 11 6.580 -5.019 -0.115 1.00 0.00 H new ATOM 0 HA ASN A 11 6.779 -2.707 1.604 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.930 -4.074 -0.001 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.178 -2.763 1.136 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.839 -4.776 4.047 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.842 -3.133 3.396 1.00 0.00 H new ATOM 146 N ASN A 12 6.083 -1.238 -0.321 1.00 0.00 N ATOM 147 CA ASN A 12 5.803 -0.187 -1.251 1.00 0.00 C ATOM 148 C ASN A 12 5.775 1.110 -0.470 1.00 0.00 C ATOM 149 O ASN A 12 5.141 1.174 0.588 1.00 0.00 O ATOM 150 CB ASN A 12 4.429 -0.486 -1.913 1.00 0.00 C ATOM 151 CG ASN A 12 3.955 0.526 -2.960 1.00 0.00 C ATOM 152 OD1 ASN A 12 4.225 1.715 -2.887 1.00 0.00 O ATOM 153 ND2 ASN A 12 3.252 0.046 -3.948 1.00 0.00 N ATOM 0 H ASN A 12 5.408 -1.286 0.442 1.00 0.00 H new ATOM 0 HA ASN A 12 6.554 -0.112 -2.037 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.480 -1.468 -2.383 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.675 -0.547 -1.128 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.914 0.668 -4.683 1.00 0.00 H new ATOM 0 HD22 ASN A 12 3.040 -0.951 -3.986 1.00 0.00 H new ATOM 160 N PRO A 13 6.469 2.150 -0.946 1.00 0.00 N ATOM 161 CA PRO A 13 6.551 3.453 -0.257 1.00 0.00 C ATOM 162 C PRO A 13 5.189 4.144 -0.103 1.00 0.00 C ATOM 163 O PRO A 13 5.014 5.014 0.756 1.00 0.00 O ATOM 164 CB PRO A 13 7.462 4.278 -1.163 1.00 0.00 C ATOM 165 CG PRO A 13 7.390 3.608 -2.490 1.00 0.00 C ATOM 166 CD PRO A 13 7.258 2.152 -2.194 1.00 0.00 C ATOM 0 HA PRO A 13 6.919 3.338 0.763 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.126 5.313 -1.224 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.484 4.296 -0.785 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.539 3.970 -3.067 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.284 3.809 -3.080 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.749 1.619 -2.997 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.229 1.675 -2.061 1.00 0.00 H new ATOM 174 N ASP A 14 4.224 3.740 -0.918 1.00 0.00 N ATOM 175 CA ASP A 14 2.881 4.301 -0.862 1.00 0.00 C ATOM 176 C ASP A 14 2.070 3.697 0.255 1.00 0.00 C ATOM 177 O ASP A 14 0.954 4.116 0.500 1.00 0.00 O ATOM 178 CB ASP A 14 2.116 4.162 -2.190 1.00 0.00 C ATOM 179 CG ASP A 14 2.612 5.080 -3.283 1.00 0.00 C ATOM 180 OD1 ASP A 14 3.109 4.596 -4.318 1.00 0.00 O ATOM 181 OD2 ASP A 14 2.510 6.320 -3.133 1.00 0.00 O ATOM 0 H ASP A 14 4.348 3.021 -1.631 1.00 0.00 H new ATOM 0 HA ASP A 14 3.019 5.365 -0.668 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.190 3.130 -2.534 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.060 4.363 -2.012 1.00 0.00 H new ATOM 186 N LEU A 15 2.612 2.709 0.930 1.00 0.00 N ATOM 187 CA LEU A 15 1.913 2.107 2.041 1.00 0.00 C ATOM 188 C LEU A 15 1.960 3.029 3.237 1.00 0.00 C ATOM 189 O LEU A 15 3.006 3.171 3.891 1.00 0.00 O ATOM 190 CB LEU A 15 2.500 0.746 2.418 1.00 0.00 C ATOM 191 CG LEU A 15 1.818 0.019 3.591 1.00 0.00 C ATOM 192 CD1 LEU A 15 0.351 -0.269 3.288 1.00 0.00 C ATOM 193 CD2 LEU A 15 2.560 -1.259 3.933 1.00 0.00 C ATOM 0 H LEU A 15 3.528 2.308 0.731 1.00 0.00 H new ATOM 0 HA LEU A 15 0.880 1.949 1.732 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.458 0.099 1.542 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.553 0.882 2.664 1.00 0.00 H new ATOM 0 HG LEU A 15 1.853 0.678 4.458 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.102 -0.783 4.136 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.175 0.669 3.110 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.279 -0.899 2.402 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.062 -1.758 4.764 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.567 -1.919 3.066 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.585 -1.020 4.215 1.00 0.00 H new ATOM 205 N CYS A 16 0.864 3.660 3.504 1.00 0.00 N ATOM 206 CA CYS A 16 0.748 4.540 4.621 1.00 0.00 C ATOM 207 C CYS A 16 -0.302 3.963 5.557 1.00 0.00 C ATOM 208 O CYS A 16 0.075 3.235 6.492 1.00 0.00 O ATOM 209 CB CYS A 16 0.377 5.959 4.166 1.00 0.00 C ATOM 210 SG CYS A 16 1.532 6.691 2.927 1.00 0.00 S ATOM 211 OXT CYS A 16 -1.515 4.160 5.326 1.00 0.00 O ATOM 0 H CYS A 16 0.014 3.578 2.946 1.00 0.00 H new ATOM 0 HA CYS A 16 1.703 4.621 5.141 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.627 5.940 3.742 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.341 6.610 5.040 1.00 0.00 H new TER 216 CYS A 16