USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 72 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 57 SER OG : rot 160:sc= 0 USER MOD Single : A 63 TYR OH : rot 150:sc= -1.27 USER MOD Single : A 64 CYS SG : rot 64:sc= 0.0185 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 ASN :FLIP amide:sc= -2.42! C(o=-4.6!,f=-2.4!) USER MOD Single : A 70 THR OG1 : rot 180:sc= -0.102 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 57 -10.912 -4.156 3.746 1.00 0.00 N ATOM 2 CA SER A 57 -10.381 -3.254 4.802 1.00 0.00 C ATOM 3 C SER A 57 -10.697 -1.799 4.498 1.00 0.00 C ATOM 4 O SER A 57 -11.439 -1.488 3.566 1.00 0.00 O ATOM 5 CB SER A 57 -8.864 -3.435 4.888 1.00 0.00 C ATOM 6 OG SER A 57 -8.496 -4.131 6.066 1.00 0.00 O ATOM 0 HA SER A 57 -10.854 -3.512 5.750 1.00 0.00 H new ATOM 0 HB2 SER A 57 -8.510 -3.982 4.014 1.00 0.00 H new ATOM 0 HB3 SER A 57 -8.377 -2.460 4.872 1.00 0.00 H new ATOM 0 HG SER A 57 -7.600 -4.512 5.954 1.00 0.00 H new ATOM 11 N ASP A 58 -10.102 -0.911 5.281 1.00 0.00 N ATOM 12 CA ASP A 58 -10.282 0.515 5.100 1.00 0.00 C ATOM 13 C ASP A 58 -9.653 0.945 3.778 1.00 0.00 C ATOM 14 O ASP A 58 -8.801 0.242 3.235 1.00 0.00 O ATOM 15 CB ASP A 58 -9.645 1.271 6.267 1.00 0.00 C ATOM 16 CG ASP A 58 -10.663 2.040 7.087 1.00 0.00 C ATOM 17 OD1 ASP A 58 -11.823 1.587 7.171 1.00 0.00 O ATOM 18 OD2 ASP A 58 -10.298 3.096 7.648 1.00 0.00 O ATOM 0 H ASP A 58 -9.485 -1.160 6.054 1.00 0.00 H new ATOM 0 HA ASP A 58 -11.347 0.748 5.076 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -9.123 0.564 6.912 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -8.896 1.963 5.882 1.00 0.00 H new ATOM 22 N PRO A 59 -10.056 2.105 3.238 1.00 0.00 N ATOM 23 CA PRO A 59 -9.519 2.623 1.973 1.00 0.00 C ATOM 24 C PRO A 59 -7.998 2.621 1.920 1.00 0.00 C ATOM 25 O PRO A 59 -7.398 2.819 0.864 1.00 0.00 O ATOM 26 CB PRO A 59 -10.045 4.060 1.912 1.00 0.00 C ATOM 27 CG PRO A 59 -10.629 4.341 3.259 1.00 0.00 C ATOM 28 CD PRO A 59 -11.056 3.013 3.809 1.00 0.00 C ATOM 0 HA PRO A 59 -9.829 2.000 1.134 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -9.242 4.760 1.681 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -10.797 4.168 1.130 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -9.896 4.816 3.911 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -11.476 5.022 3.183 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -11.042 3.000 4.899 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -12.068 2.751 3.500 1.00 0.00 H new ATOM 33 N LEU A 60 -7.392 2.400 3.063 1.00 0.00 N ATOM 34 CA LEU A 60 -5.939 2.371 3.179 1.00 0.00 C ATOM 35 C LEU A 60 -5.361 1.122 2.521 1.00 0.00 C ATOM 36 O LEU A 60 -4.464 1.197 1.675 1.00 0.00 O ATOM 37 CB LEU A 60 -5.526 2.420 4.650 1.00 0.00 C ATOM 38 CG LEU A 60 -6.190 3.525 5.474 1.00 0.00 C ATOM 39 CD1 LEU A 60 -6.085 3.219 6.959 1.00 0.00 C ATOM 40 CD2 LEU A 60 -5.560 4.874 5.159 1.00 0.00 C ATOM 0 H LEU A 60 -7.884 2.235 3.941 1.00 0.00 H new ATOM 0 HA LEU A 60 -5.542 3.246 2.664 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -5.756 1.458 5.108 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -4.445 2.548 4.704 1.00 0.00 H new ATOM 0 HG LEU A 60 -7.246 3.568 5.207 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -6.563 4.016 7.529 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -6.582 2.272 7.171 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -5.035 3.149 7.243 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -6.044 5.649 5.753 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -4.497 4.844 5.398 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -5.688 5.097 4.100 1.00 0.00 H new ATOM 51 N GLU A 61 -5.879 -0.032 2.920 1.00 0.00 N ATOM 52 CA GLU A 61 -5.418 -1.301 2.380 1.00 0.00 C ATOM 53 C GLU A 61 -5.566 -1.345 0.865 1.00 0.00 C ATOM 54 O GLU A 61 -4.868 -2.104 0.192 1.00 0.00 O ATOM 55 CB GLU A 61 -6.177 -2.467 3.019 1.00 0.00 C ATOM 56 CG GLU A 61 -5.406 -3.158 4.132 1.00 0.00 C ATOM 57 CD GLU A 61 -4.886 -4.520 3.721 1.00 0.00 C ATOM 58 OE1 GLU A 61 -3.860 -4.575 3.009 1.00 0.00 O ATOM 59 OE2 GLU A 61 -5.503 -5.534 4.109 1.00 0.00 O ATOM 0 H GLU A 61 -6.620 -0.114 3.617 1.00 0.00 H new ATOM 0 HA GLU A 61 -4.359 -1.397 2.620 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -7.123 -2.099 3.417 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -6.419 -3.198 2.248 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -4.568 -2.529 4.433 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -6.052 -3.267 5.003 1.00 0.00 H new ATOM 64 N GLU A 62 -6.470 -0.532 0.329 1.00 0.00 N ATOM 65 CA GLU A 62 -6.683 -0.499 -1.112 1.00 0.00 C ATOM 66 C GLU A 62 -5.363 -0.377 -1.846 1.00 0.00 C ATOM 67 O GLU A 62 -5.115 -1.104 -2.808 1.00 0.00 O ATOM 68 CB GLU A 62 -7.571 0.667 -1.517 1.00 0.00 C ATOM 69 CG GLU A 62 -9.053 0.417 -1.298 1.00 0.00 C ATOM 70 CD GLU A 62 -9.877 1.688 -1.379 1.00 0.00 C ATOM 71 OE1 GLU A 62 -9.380 2.747 -0.940 1.00 0.00 O ATOM 72 OE2 GLU A 62 -11.019 1.625 -1.880 1.00 0.00 O ATOM 0 H GLU A 62 -7.060 0.105 0.864 1.00 0.00 H new ATOM 0 HA GLU A 62 -7.174 -1.434 -1.382 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -7.274 1.550 -0.952 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.402 0.891 -2.570 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -9.412 -0.293 -2.043 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -9.199 -0.045 -0.322 1.00 0.00 H new ATOM 77 N TYR A 63 -4.508 0.537 -1.393 1.00 0.00 N ATOM 78 CA TYR A 63 -3.243 0.717 -2.016 1.00 0.00 C ATOM 79 C TYR A 63 -2.315 -0.390 -1.612 1.00 0.00 C ATOM 80 O TYR A 63 -1.564 -0.892 -2.437 1.00 0.00 O ATOM 81 CB TYR A 63 -2.654 2.056 -1.672 1.00 0.00 C ATOM 82 CG TYR A 63 -2.698 2.433 -0.218 1.00 0.00 C ATOM 83 CD1 TYR A 63 -1.864 1.793 0.679 1.00 0.00 C ATOM 84 CD2 TYR A 63 -3.532 3.436 0.252 1.00 0.00 C ATOM 85 CE1 TYR A 63 -1.853 2.132 2.010 1.00 0.00 C ATOM 86 CE2 TYR A 63 -3.533 3.783 1.588 1.00 0.00 C ATOM 87 CZ TYR A 63 -2.690 3.129 2.466 1.00 0.00 C ATOM 88 OH TYR A 63 -2.681 3.477 3.798 1.00 0.00 O ATOM 0 H TYR A 63 -4.687 1.152 -0.599 1.00 0.00 H new ATOM 0 HA TYR A 63 -3.382 0.687 -3.097 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -1.615 2.071 -2.001 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -3.180 2.821 -2.243 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -1.208 1.011 0.327 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -4.188 3.951 -0.434 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -1.193 1.621 2.695 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -4.190 4.562 1.945 1.00 0.00 H new ATOM 0 HH TYR A 63 -2.913 4.425 3.890 1.00 0.00 H new ATOM 97 N CYS A 64 -2.386 -0.824 -0.349 1.00 0.00 N ATOM 98 CA CYS A 64 -1.539 -1.936 0.050 1.00 0.00 C ATOM 99 C CYS A 64 -1.770 -3.054 -0.972 1.00 0.00 C ATOM 100 O CYS A 64 -0.879 -3.843 -1.275 1.00 0.00 O ATOM 101 CB CYS A 64 -1.800 -2.424 1.496 1.00 0.00 C ATOM 102 SG CYS A 64 -0.852 -1.528 2.797 1.00 0.00 S ATOM 0 H CYS A 64 -2.991 -0.441 0.377 1.00 0.00 H new ATOM 0 HA CYS A 64 -0.498 -1.613 0.059 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -2.864 -2.327 1.710 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -1.558 -3.485 1.556 1.00 0.00 H new ATOM 0 HG CYS A 64 -1.226 -0.283 2.826 1.00 0.00 H new ATOM 106 N LYS A 65 -2.980 -3.055 -1.552 1.00 0.00 N ATOM 107 CA LYS A 65 -3.340 -4.001 -2.595 1.00 0.00 C ATOM 108 C LYS A 65 -2.890 -3.474 -3.967 1.00 0.00 C ATOM 109 O LYS A 65 -2.386 -4.237 -4.793 1.00 0.00 O ATOM 110 CB LYS A 65 -4.851 -4.247 -2.596 1.00 0.00 C ATOM 111 CG LYS A 65 -5.268 -5.476 -1.807 1.00 0.00 C ATOM 112 CD LYS A 65 -5.691 -5.114 -0.393 1.00 0.00 C ATOM 113 CE LYS A 65 -7.034 -4.403 -0.378 1.00 0.00 C ATOM 114 NZ LYS A 65 -8.148 -5.326 -0.022 1.00 0.00 N ATOM 0 H LYS A 65 -3.724 -2.402 -1.307 1.00 0.00 H new ATOM 0 HA LYS A 65 -2.834 -4.946 -2.396 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -5.353 -3.372 -2.182 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -5.193 -4.353 -3.626 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -6.092 -5.975 -2.318 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -4.440 -6.184 -1.770 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -5.750 -6.018 0.213 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -4.934 -4.474 0.062 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -7.001 -3.581 0.337 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -7.224 -3.966 -1.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -9.046 -4.802 -0.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -8.196 -6.097 -0.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -7.980 -5.724 0.924 1.00 0.00 H new ATOM 124 N ASP A 66 -3.068 -2.161 -4.207 1.00 0.00 N ATOM 125 CA ASP A 66 -2.669 -1.554 -5.481 1.00 0.00 C ATOM 126 C ASP A 66 -1.147 -1.539 -5.621 1.00 0.00 C ATOM 127 O ASP A 66 -0.605 -1.711 -6.710 1.00 0.00 O ATOM 128 CB ASP A 66 -3.203 -0.125 -5.559 1.00 0.00 C ATOM 129 CG ASP A 66 -4.687 -0.042 -5.263 1.00 0.00 C ATOM 130 OD1 ASP A 66 -5.372 -1.082 -5.370 1.00 0.00 O ATOM 131 OD2 ASP A 66 -5.164 1.062 -4.925 1.00 0.00 O ATOM 0 H ASP A 66 -3.482 -1.510 -3.540 1.00 0.00 H new ATOM 0 HA ASP A 66 -3.087 -2.148 -6.293 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -2.659 0.501 -4.852 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -3.011 0.277 -6.554 1.00 0.00 H new ATOM 135 N ASN A 67 -0.487 -1.341 -4.491 1.00 0.00 N ATOM 136 CA ASN A 67 0.962 -1.306 -4.376 1.00 0.00 C ATOM 137 C ASN A 67 1.494 -2.715 -4.107 1.00 0.00 C ATOM 138 O ASN A 67 1.483 -3.206 -2.985 1.00 0.00 O ATOM 139 CB ASN A 67 1.284 -0.377 -3.244 1.00 0.00 C ATOM 140 CG ASN A 67 1.092 1.068 -3.621 1.00 0.00 C ATOM 141 OD1 ASN A 67 0.123 1.687 -2.973 1.00 0.00 O flip ATOM 142 ND2 ASN A 67 1.791 1.612 -4.476 1.00 0.00 N flip ATOM 0 H ASN A 67 -0.961 -1.195 -3.600 1.00 0.00 H new ATOM 0 HA ASN A 67 1.431 -0.955 -5.295 1.00 0.00 H new ATOM 0 HB2 ASN A 67 0.650 -0.615 -2.390 1.00 0.00 H new ATOM 0 HB3 ASN A 67 2.316 -0.535 -2.929 1.00 0.00 H new ATOM 0 HD21 ASN A 67 2.527 1.084 -4.945 1.00 0.00 H new ATOM 0 HD22 ASN A 67 1.635 2.591 -4.715 1.00 0.00 H new ATOM 148 N PRO A 68 1.896 -3.400 -5.165 1.00 0.00 N ATOM 149 CA PRO A 68 2.373 -4.785 -5.104 1.00 0.00 C ATOM 150 C PRO A 68 3.701 -5.011 -4.378 1.00 0.00 C ATOM 151 O PRO A 68 3.938 -6.120 -3.900 1.00 0.00 O ATOM 152 CB PRO A 68 2.538 -5.158 -6.583 1.00 0.00 C ATOM 153 CG PRO A 68 2.724 -3.853 -7.275 1.00 0.00 C ATOM 154 CD PRO A 68 1.838 -2.900 -6.536 1.00 0.00 C ATOM 0 HA PRO A 68 1.669 -5.385 -4.528 1.00 0.00 H new ATOM 0 HB2 PRO A 68 3.395 -5.814 -6.734 1.00 0.00 H new ATOM 0 HB3 PRO A 68 1.662 -5.686 -6.960 1.00 0.00 H new ATOM 0 HG2 PRO A 68 3.765 -3.532 -7.242 1.00 0.00 H new ATOM 0 HG3 PRO A 68 2.444 -3.919 -8.326 1.00 0.00 H new ATOM 0 HD2 PRO A 68 2.199 -1.874 -6.608 1.00 0.00 H new ATOM 0 HD3 PRO A 68 0.820 -2.908 -6.927 1.00 0.00 H new ATOM 159 N GLU A 69 4.614 -4.028 -4.348 1.00 0.00 N ATOM 160 CA GLU A 69 5.918 -4.311 -3.725 1.00 0.00 C ATOM 161 C GLU A 69 6.226 -3.661 -2.360 1.00 0.00 C ATOM 162 O GLU A 69 6.572 -4.389 -1.428 1.00 0.00 O ATOM 163 CB GLU A 69 7.027 -3.929 -4.707 1.00 0.00 C ATOM 164 CG GLU A 69 8.169 -4.932 -4.754 1.00 0.00 C ATOM 165 CD GLU A 69 9.507 -4.312 -4.401 1.00 0.00 C ATOM 166 OE1 GLU A 69 9.701 -3.113 -4.691 1.00 0.00 O ATOM 167 OE2 GLU A 69 10.360 -5.027 -3.833 1.00 0.00 O ATOM 0 H GLU A 69 4.490 -3.087 -4.722 1.00 0.00 H new ATOM 0 HA GLU A 69 5.870 -5.377 -3.502 1.00 0.00 H new ATOM 0 HB2 GLU A 69 6.599 -3.830 -5.705 1.00 0.00 H new ATOM 0 HB3 GLU A 69 7.424 -2.952 -4.432 1.00 0.00 H new ATOM 0 HG2 GLU A 69 7.958 -5.749 -4.064 1.00 0.00 H new ATOM 0 HG3 GLU A 69 8.226 -5.365 -5.753 1.00 0.00 H new ATOM 172 N THR A 70 6.160 -2.332 -2.209 1.00 0.00 N ATOM 173 CA THR A 70 6.512 -1.755 -0.894 1.00 0.00 C ATOM 174 C THR A 70 5.736 -0.500 -0.492 1.00 0.00 C ATOM 175 O THR A 70 5.519 -0.250 0.692 1.00 0.00 O ATOM 176 CB THR A 70 8.007 -1.445 -0.868 1.00 0.00 C ATOM 177 OG1 THR A 70 8.670 -2.065 -1.958 1.00 0.00 O ATOM 178 CG2 THR A 70 8.684 -1.907 0.398 1.00 0.00 C ATOM 0 H THR A 70 5.884 -1.665 -2.930 1.00 0.00 H new ATOM 0 HA THR A 70 6.232 -2.514 -0.164 1.00 0.00 H new ATOM 0 HB THR A 70 8.079 -0.359 -0.930 1.00 0.00 H new ATOM 0 HG1 THR A 70 9.626 -1.852 -1.923 1.00 0.00 H new ATOM 0 HG21 THR A 70 9.744 -1.658 0.355 1.00 0.00 H new ATOM 0 HG22 THR A 70 8.229 -1.411 1.256 1.00 0.00 H new ATOM 0 HG23 THR A 70 8.569 -2.986 0.499 1.00 0.00 H new