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 Set 1.1: A 67 ASN : amide:sc= -3.82! K(o=-3.8!,f=-2.9) USER MOD Set 1.2: A 70 THR OG1 : rot 124:sc= 0.0633 USER MOD Single : A 57 SER OG : rot 20:sc= 0.865 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 CYS SG : rot 32:sc= 0.718 USER MOD Single : A 65 LYS NZ :NH3+ -157:sc= 0.831 (180deg=0.278) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 57 -12.163 -0.579 4.901 1.00 0.00 N ATOM 2 CA SER A 57 -11.470 0.683 5.267 1.00 0.00 C ATOM 3 C SER A 57 -11.417 1.646 4.091 1.00 0.00 C ATOM 4 O SER A 57 -12.017 1.404 3.044 1.00 0.00 O ATOM 5 CB SER A 57 -10.043 0.357 5.722 1.00 0.00 C ATOM 6 OG SER A 57 -9.810 -1.042 5.721 1.00 0.00 O ATOM 0 HA SER A 57 -12.027 1.161 6.073 1.00 0.00 H new ATOM 0 HB2 SER A 57 -9.327 0.848 5.062 1.00 0.00 H new ATOM 0 HB3 SER A 57 -9.878 0.755 6.723 1.00 0.00 H new ATOM 0 HG SER A 57 -10.465 -1.482 5.140 1.00 0.00 H new ATOM 11 N ASP A 58 -10.673 2.728 4.269 1.00 0.00 N ATOM 12 CA ASP A 58 -10.511 3.724 3.225 1.00 0.00 C ATOM 13 C ASP A 58 -9.647 3.160 2.102 1.00 0.00 C ATOM 14 O ASP A 58 -8.912 2.193 2.302 1.00 0.00 O ATOM 15 CB ASP A 58 -9.876 4.996 3.793 1.00 0.00 C ATOM 16 CG ASP A 58 -10.737 6.223 3.567 1.00 0.00 C ATOM 17 OD1 ASP A 58 -11.867 6.262 4.099 1.00 0.00 O ATOM 18 OD2 ASP A 58 -10.282 7.144 2.857 1.00 0.00 O ATOM 0 H ASP A 58 -10.171 2.937 5.132 1.00 0.00 H new ATOM 0 HA ASP A 58 -11.493 3.978 2.826 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -9.705 4.867 4.862 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -8.901 5.150 3.331 1.00 0.00 H new ATOM 22 N PRO A 59 -9.725 3.751 0.900 1.00 0.00 N ATOM 23 CA PRO A 59 -8.947 3.299 -0.263 1.00 0.00 C ATOM 24 C PRO A 59 -7.464 3.100 0.030 1.00 0.00 C ATOM 25 O PRO A 59 -6.725 2.550 -0.788 1.00 0.00 O ATOM 26 CB PRO A 59 -9.134 4.432 -1.264 1.00 0.00 C ATOM 27 CG PRO A 59 -10.459 5.020 -0.923 1.00 0.00 C ATOM 28 CD PRO A 59 -10.583 4.907 0.572 1.00 0.00 C ATOM 0 HA PRO A 59 -9.287 2.323 -0.609 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -8.338 5.172 -1.178 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -9.116 4.062 -2.289 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -10.520 6.060 -1.243 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -11.265 4.485 -1.424 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -10.244 5.814 1.073 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -11.616 4.741 0.878 1.00 0.00 H new ATOM 33 N LEU A 60 -7.041 3.552 1.191 1.00 0.00 N ATOM 34 CA LEU A 60 -5.647 3.438 1.604 1.00 0.00 C ATOM 35 C LEU A 60 -5.283 1.989 1.913 1.00 0.00 C ATOM 36 O LEU A 60 -4.204 1.521 1.552 1.00 0.00 O ATOM 37 CB LEU A 60 -5.386 4.311 2.834 1.00 0.00 C ATOM 38 CG LEU A 60 -5.935 5.735 2.746 1.00 0.00 C ATOM 39 CD1 LEU A 60 -5.757 6.459 4.071 1.00 0.00 C ATOM 40 CD2 LEU A 60 -5.250 6.499 1.623 1.00 0.00 C ATOM 0 H LEU A 60 -7.645 4.007 1.876 1.00 0.00 H new ATOM 0 HA LEU A 60 -5.023 3.782 0.779 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -5.822 3.823 3.706 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -4.310 4.363 3.002 1.00 0.00 H new ATOM 0 HG LEU A 60 -7.001 5.681 2.526 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -6.154 7.471 3.989 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -6.292 5.922 4.854 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -4.697 6.504 4.322 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -5.652 7.511 1.573 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -4.178 6.543 1.814 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -5.429 5.991 0.675 1.00 0.00 H new ATOM 51 N GLU A 61 -6.186 1.286 2.585 1.00 0.00 N ATOM 52 CA GLU A 61 -5.954 -0.107 2.947 1.00 0.00 C ATOM 53 C GLU A 61 -5.780 -0.975 1.708 1.00 0.00 C ATOM 54 O GLU A 61 -4.783 -1.686 1.565 1.00 0.00 O ATOM 55 CB GLU A 61 -7.111 -0.633 3.799 1.00 0.00 C ATOM 56 CG GLU A 61 -6.954 -2.088 4.214 1.00 0.00 C ATOM 57 CD GLU A 61 -7.817 -3.022 3.392 1.00 0.00 C ATOM 58 OE1 GLU A 61 -8.984 -3.246 3.776 1.00 0.00 O ATOM 59 OE2 GLU A 61 -7.326 -3.533 2.362 1.00 0.00 O ATOM 0 H GLU A 61 -7.086 1.657 2.890 1.00 0.00 H new ATOM 0 HA GLU A 61 -5.033 -0.155 3.528 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -7.201 -0.017 4.694 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -8.041 -0.522 3.241 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -5.909 -2.381 4.113 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -7.213 -2.192 5.268 1.00 0.00 H new ATOM 64 N GLU A 62 -6.753 -0.910 0.811 1.00 0.00 N ATOM 65 CA GLU A 62 -6.701 -1.689 -0.419 1.00 0.00 C ATOM 66 C GLU A 62 -5.454 -1.354 -1.212 1.00 0.00 C ATOM 67 O GLU A 62 -4.939 -2.186 -1.959 1.00 0.00 O ATOM 68 CB GLU A 62 -7.927 -1.430 -1.287 1.00 0.00 C ATOM 69 CG GLU A 62 -9.209 -2.038 -0.739 1.00 0.00 C ATOM 70 CD GLU A 62 -10.245 -0.989 -0.383 1.00 0.00 C ATOM 71 OE1 GLU A 62 -10.433 -0.045 -1.179 1.00 0.00 O ATOM 72 OE2 GLU A 62 -10.869 -1.112 0.691 1.00 0.00 O ATOM 0 H GLU A 62 -7.585 -0.329 0.910 1.00 0.00 H new ATOM 0 HA GLU A 62 -6.682 -2.742 -0.136 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -8.064 -0.354 -1.394 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.745 -1.829 -2.285 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -9.628 -2.721 -1.478 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -8.977 -2.630 0.147 1.00 0.00 H new ATOM 77 N TYR A 63 -4.966 -0.129 -1.053 1.00 0.00 N ATOM 78 CA TYR A 63 -3.778 0.289 -1.772 1.00 0.00 C ATOM 79 C TYR A 63 -2.587 -0.540 -1.350 1.00 0.00 C ATOM 80 O TYR A 63 -1.998 -1.249 -2.162 1.00 0.00 O ATOM 81 CB TYR A 63 -3.460 1.755 -1.527 1.00 0.00 C ATOM 82 CG TYR A 63 -3.766 2.641 -2.708 1.00 0.00 C ATOM 83 CD1 TYR A 63 -5.046 2.704 -3.243 1.00 0.00 C ATOM 84 CD2 TYR A 63 -2.771 3.410 -3.293 1.00 0.00 C ATOM 85 CE1 TYR A 63 -5.325 3.510 -4.327 1.00 0.00 C ATOM 86 CE2 TYR A 63 -3.039 4.218 -4.377 1.00 0.00 C ATOM 87 CZ TYR A 63 -4.318 4.265 -4.893 1.00 0.00 C ATOM 88 OH TYR A 63 -4.590 5.071 -5.975 1.00 0.00 O ATOM 0 H TYR A 63 -5.370 0.580 -0.441 1.00 0.00 H new ATOM 0 HA TYR A 63 -3.980 0.144 -2.833 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -4.029 2.103 -0.665 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -2.404 1.852 -1.273 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -5.835 2.113 -2.803 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -1.769 3.375 -2.892 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -6.326 3.550 -4.731 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -2.253 4.811 -4.820 1.00 0.00 H new ATOM 0 HH TYR A 63 -3.772 5.535 -6.251 1.00 0.00 H new ATOM 97 N CYS A 64 -2.229 -0.466 -0.078 1.00 0.00 N ATOM 98 CA CYS A 64 -1.096 -1.231 0.392 1.00 0.00 C ATOM 99 C CYS A 64 -1.268 -2.709 0.042 1.00 0.00 C ATOM 100 O CYS A 64 -0.312 -3.475 0.045 1.00 0.00 O ATOM 101 CB CYS A 64 -0.797 -1.017 1.881 1.00 0.00 C ATOM 102 SG CYS A 64 0.996 -0.960 2.265 1.00 0.00 S ATOM 0 H CYS A 64 -2.696 0.102 0.629 1.00 0.00 H new ATOM 0 HA CYS A 64 -0.216 -0.857 -0.131 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -1.260 -0.086 2.206 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -1.258 -1.820 2.455 1.00 0.00 H new ATOM 0 HG CYS A 64 1.640 -0.450 1.257 1.00 0.00 H new ATOM 106 N LYS A 65 -2.489 -3.107 -0.282 1.00 0.00 N ATOM 107 CA LYS A 65 -2.737 -4.479 -0.678 1.00 0.00 C ATOM 108 C LYS A 65 -2.419 -4.644 -2.172 1.00 0.00 C ATOM 109 O LYS A 65 -1.868 -5.663 -2.588 1.00 0.00 O ATOM 110 CB LYS A 65 -4.198 -4.857 -0.398 1.00 0.00 C ATOM 111 CG LYS A 65 -4.597 -6.225 -0.930 1.00 0.00 C ATOM 112 CD LYS A 65 -6.070 -6.268 -1.311 1.00 0.00 C ATOM 113 CE LYS A 65 -6.401 -5.242 -2.386 1.00 0.00 C ATOM 114 NZ LYS A 65 -7.306 -5.803 -3.427 1.00 0.00 N ATOM 0 H LYS A 65 -3.313 -2.505 -0.278 1.00 0.00 H new ATOM 0 HA LYS A 65 -2.095 -5.143 -0.099 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -4.369 -4.833 0.678 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -4.849 -4.103 -0.840 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -3.988 -6.470 -1.800 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -4.393 -6.984 -0.175 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -6.325 -7.266 -1.669 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -6.681 -6.080 -0.428 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -6.871 -4.373 -1.926 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -5.479 -4.896 -2.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -7.204 -5.257 -4.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -7.056 -6.797 -3.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -8.291 -5.748 -3.097 1.00 0.00 H new ATOM 124 N ASP A 66 -2.797 -3.641 -2.978 1.00 0.00 N ATOM 125 CA ASP A 66 -2.582 -3.680 -4.430 1.00 0.00 C ATOM 126 C ASP A 66 -1.369 -2.869 -4.940 1.00 0.00 C ATOM 127 O ASP A 66 -1.137 -2.834 -6.146 1.00 0.00 O ATOM 128 CB ASP A 66 -3.838 -3.168 -5.129 1.00 0.00 C ATOM 129 CG ASP A 66 -4.945 -4.202 -5.173 1.00 0.00 C ATOM 130 OD1 ASP A 66 -4.655 -5.368 -5.517 1.00 0.00 O ATOM 131 OD2 ASP A 66 -6.102 -3.848 -4.865 1.00 0.00 O ATOM 0 H ASP A 66 -3.254 -2.791 -2.647 1.00 0.00 H new ATOM 0 HA ASP A 66 -2.365 -4.722 -4.666 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -4.198 -2.278 -4.614 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -3.586 -2.868 -6.146 1.00 0.00 H new ATOM 135 N ASN A 67 -0.642 -2.171 -4.066 1.00 0.00 N ATOM 136 CA ASN A 67 0.480 -1.332 -4.508 1.00 0.00 C ATOM 137 C ASN A 67 1.857 -1.980 -4.438 1.00 0.00 C ATOM 138 O ASN A 67 2.597 -1.777 -3.492 1.00 0.00 O ATOM 139 CB ASN A 67 0.453 -0.026 -3.733 1.00 0.00 C ATOM 140 CG ASN A 67 -0.647 0.880 -4.210 1.00 0.00 C ATOM 141 OD1 ASN A 67 -0.408 1.896 -4.861 1.00 0.00 O ATOM 142 ND2 ASN A 67 -1.862 0.505 -3.878 1.00 0.00 N ATOM 0 H ASN A 67 -0.805 -2.167 -3.059 1.00 0.00 H new ATOM 0 HA ASN A 67 0.328 -1.162 -5.574 1.00 0.00 H new ATOM 0 HB2 ASN A 67 0.318 -0.235 -2.672 1.00 0.00 H new ATOM 0 HB3 ASN A 67 1.413 0.480 -3.839 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -2.665 1.067 -4.162 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -2.002 -0.348 -3.336 1.00 0.00 H new ATOM 148 N PRO A 68 2.250 -2.735 -5.471 1.00 0.00 N ATOM 149 CA PRO A 68 3.566 -3.364 -5.525 1.00 0.00 C ATOM 150 C PRO A 68 4.648 -2.434 -4.970 1.00 0.00 C ATOM 151 O PRO A 68 5.636 -2.880 -4.389 1.00 0.00 O ATOM 152 CB PRO A 68 3.793 -3.620 -7.019 1.00 0.00 C ATOM 153 CG PRO A 68 2.475 -3.403 -7.705 1.00 0.00 C ATOM 154 CD PRO A 68 1.459 -3.002 -6.665 1.00 0.00 C ATOM 0 HA PRO A 68 3.615 -4.273 -4.925 1.00 0.00 H new ATOM 0 HB2 PRO A 68 4.550 -2.944 -7.416 1.00 0.00 H new ATOM 0 HB3 PRO A 68 4.153 -4.635 -7.186 1.00 0.00 H new ATOM 0 HG2 PRO A 68 2.566 -2.627 -8.465 1.00 0.00 H new ATOM 0 HG3 PRO A 68 2.158 -4.313 -8.214 1.00 0.00 H new ATOM 0 HD2 PRO A 68 0.899 -2.120 -6.976 1.00 0.00 H new ATOM 0 HD3 PRO A 68 0.733 -3.796 -6.491 1.00 0.00 H new ATOM 159 N GLU A 69 4.422 -1.130 -5.142 1.00 0.00 N ATOM 160 CA GLU A 69 5.343 -0.104 -4.648 1.00 0.00 C ATOM 161 C GLU A 69 4.822 0.494 -3.338 1.00 0.00 C ATOM 162 O GLU A 69 5.596 0.908 -2.475 1.00 0.00 O ATOM 163 CB GLU A 69 5.525 0.998 -5.696 1.00 0.00 C ATOM 164 CG GLU A 69 6.832 0.896 -6.465 1.00 0.00 C ATOM 165 CD GLU A 69 7.849 1.935 -6.031 1.00 0.00 C ATOM 166 OE1 GLU A 69 7.568 3.141 -6.189 1.00 0.00 O ATOM 167 OE2 GLU A 69 8.925 1.540 -5.535 1.00 0.00 O ATOM 0 H GLU A 69 3.603 -0.758 -5.623 1.00 0.00 H new ATOM 0 HA GLU A 69 6.310 -0.570 -4.459 1.00 0.00 H new ATOM 0 HB2 GLU A 69 4.694 0.958 -6.401 1.00 0.00 H new ATOM 0 HB3 GLU A 69 5.478 1.969 -5.202 1.00 0.00 H new ATOM 0 HG2 GLU A 69 7.254 -0.099 -6.326 1.00 0.00 H new ATOM 0 HG3 GLU A 69 6.632 1.012 -7.530 1.00 0.00 H new ATOM 172 N THR A 70 3.498 0.510 -3.196 1.00 0.00 N ATOM 173 CA THR A 70 2.842 1.024 -1.990 1.00 0.00 C ATOM 174 C THR A 70 2.118 -0.100 -1.259 1.00 0.00 C ATOM 175 O THR A 70 1.526 0.115 -0.212 1.00 0.00 O ATOM 176 CB THR A 70 1.880 2.170 -2.319 1.00 0.00 C ATOM 177 OG1 THR A 70 2.040 2.593 -3.661 1.00 0.00 O ATOM 178 CG2 THR A 70 2.070 3.382 -1.433 1.00 0.00 C ATOM 0 H THR A 70 2.851 0.170 -3.907 1.00 0.00 H new ATOM 0 HA THR A 70 3.614 1.425 -1.333 1.00 0.00 H new ATOM 0 HB THR A 70 0.882 1.765 -2.149 1.00 0.00 H new ATOM 0 HG1 THR A 70 1.180 2.537 -4.127 1.00 0.00 H new ATOM 0 HG21 THR A 70 1.358 4.157 -1.718 1.00 0.00 H new ATOM 0 HG22 THR A 70 1.904 3.102 -0.393 1.00 0.00 H new ATOM 0 HG23 THR A 70 3.085 3.762 -1.549 1.00 0.00 H new