USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=4 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 -175:sc= 0.035 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 CYS SG : rot 29:sc= -0.968! USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 ASN : amide:sc= 0.678 K(o=0.68,f=-0.33) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 57 -12.256 -1.645 4.735 1.00 0.00 N ATOM 2 CA SER A 57 -11.484 -0.631 5.499 1.00 0.00 C ATOM 3 C SER A 57 -11.213 0.607 4.658 1.00 0.00 C ATOM 4 O SER A 57 -11.653 0.707 3.512 1.00 0.00 O ATOM 5 CB SER A 57 -10.155 -1.250 5.939 1.00 0.00 C ATOM 6 OG SER A 57 -10.135 -1.477 7.337 1.00 0.00 O ATOM 0 HA SER A 57 -12.070 -0.327 6.366 1.00 0.00 H new ATOM 0 HB2 SER A 57 -9.997 -2.191 5.413 1.00 0.00 H new ATOM 0 HB3 SER A 57 -9.334 -0.589 5.663 1.00 0.00 H new ATOM 0 HG SER A 57 -9.248 -1.797 7.604 1.00 0.00 H new ATOM 11 N ASP A 58 -10.465 1.540 5.233 1.00 0.00 N ATOM 12 CA ASP A 58 -10.105 2.767 4.542 1.00 0.00 C ATOM 13 C ASP A 58 -9.293 2.444 3.292 1.00 0.00 C ATOM 14 O ASP A 58 -8.730 1.355 3.176 1.00 0.00 O ATOM 15 CB ASP A 58 -9.308 3.688 5.469 1.00 0.00 C ATOM 16 CG ASP A 58 -9.905 5.078 5.557 1.00 0.00 C ATOM 17 OD1 ASP A 58 -11.143 5.187 5.681 1.00 0.00 O ATOM 18 OD2 ASP A 58 -9.135 6.060 5.501 1.00 0.00 O ATOM 0 H ASP A 58 -10.095 1.468 6.181 1.00 0.00 H new ATOM 0 HA ASP A 58 -11.019 3.282 4.245 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -9.268 3.249 6.466 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -8.281 3.759 5.111 1.00 0.00 H new ATOM 22 N PRO A 59 -9.225 3.383 2.334 1.00 0.00 N ATOM 23 CA PRO A 59 -8.479 3.191 1.080 1.00 0.00 C ATOM 24 C PRO A 59 -7.071 2.639 1.277 1.00 0.00 C ATOM 25 O PRO A 59 -6.413 2.232 0.320 1.00 0.00 O ATOM 26 CB PRO A 59 -8.414 4.599 0.504 1.00 0.00 C ATOM 27 CG PRO A 59 -9.642 5.268 1.011 1.00 0.00 C ATOM 28 CD PRO A 59 -9.874 4.707 2.389 1.00 0.00 C ATOM 0 HA PRO A 59 -8.966 2.455 0.440 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -7.514 5.120 0.831 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -8.393 4.581 -0.586 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -9.512 6.350 1.046 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -10.493 5.070 0.359 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -9.432 5.339 3.160 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -10.937 4.624 2.615 1.00 0.00 H new ATOM 33 N LEU A 60 -6.622 2.627 2.515 1.00 0.00 N ATOM 34 CA LEU A 60 -5.293 2.126 2.850 1.00 0.00 C ATOM 35 C LEU A 60 -5.163 0.651 2.490 1.00 0.00 C ATOM 36 O LEU A 60 -4.132 0.215 1.977 1.00 0.00 O ATOM 37 CB LEU A 60 -5.007 2.321 4.341 1.00 0.00 C ATOM 38 CG LEU A 60 -5.348 3.704 4.897 1.00 0.00 C ATOM 39 CD1 LEU A 60 -5.429 3.666 6.415 1.00 0.00 C ATOM 40 CD2 LEU A 60 -4.320 4.730 4.442 1.00 0.00 C ATOM 0 H LEU A 60 -7.158 2.960 3.316 1.00 0.00 H new ATOM 0 HA LEU A 60 -4.565 2.693 2.270 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -5.568 1.574 4.902 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -3.949 2.127 4.520 1.00 0.00 H new ATOM 0 HG LEU A 60 -6.323 3.999 4.510 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -5.673 4.660 6.791 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -6.203 2.962 6.721 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -4.469 3.349 6.823 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -4.579 5.708 4.847 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -3.332 4.439 4.799 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -4.312 4.779 3.353 1.00 0.00 H new ATOM 51 N GLU A 61 -6.213 -0.114 2.769 1.00 0.00 N ATOM 52 CA GLU A 61 -6.214 -1.543 2.478 1.00 0.00 C ATOM 53 C GLU A 61 -6.070 -1.797 0.985 1.00 0.00 C ATOM 54 O GLU A 61 -5.203 -2.558 0.554 1.00 0.00 O ATOM 55 CB GLU A 61 -7.497 -2.193 3.005 1.00 0.00 C ATOM 56 CG GLU A 61 -7.251 -3.244 4.076 1.00 0.00 C ATOM 57 CD GLU A 61 -6.718 -2.651 5.365 1.00 0.00 C ATOM 58 OE1 GLU A 61 -7.515 -2.048 6.115 1.00 0.00 O ATOM 59 OE2 GLU A 61 -5.504 -2.791 5.626 1.00 0.00 O ATOM 0 H GLU A 61 -7.073 0.231 3.196 1.00 0.00 H new ATOM 0 HA GLU A 61 -5.358 -1.991 2.983 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -8.147 -1.418 3.411 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -8.030 -2.652 2.173 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -8.182 -3.772 4.281 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -6.542 -3.982 3.700 1.00 0.00 H new ATOM 64 N GLU A 62 -6.915 -1.147 0.200 1.00 0.00 N ATOM 65 CA GLU A 62 -6.872 -1.293 -1.247 1.00 0.00 C ATOM 66 C GLU A 62 -5.559 -0.775 -1.792 1.00 0.00 C ATOM 67 O GLU A 62 -5.097 -1.207 -2.847 1.00 0.00 O ATOM 68 CB GLU A 62 -8.021 -0.545 -1.913 1.00 0.00 C ATOM 69 CG GLU A 62 -9.379 -1.192 -1.695 1.00 0.00 C ATOM 70 CD GLU A 62 -10.305 -1.017 -2.883 1.00 0.00 C ATOM 71 OE1 GLU A 62 -9.842 -1.202 -4.029 1.00 0.00 O ATOM 72 OE2 GLU A 62 -11.493 -0.694 -2.667 1.00 0.00 O ATOM 0 H GLU A 62 -7.639 -0.514 0.540 1.00 0.00 H new ATOM 0 HA GLU A 62 -6.968 -2.355 -1.472 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -8.049 0.475 -1.530 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.828 -0.479 -2.984 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -9.243 -2.255 -1.498 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -9.845 -0.761 -0.809 1.00 0.00 H new ATOM 77 N TYR A 63 -4.958 0.167 -1.080 1.00 0.00 N ATOM 78 CA TYR A 63 -3.704 0.734 -1.524 1.00 0.00 C ATOM 79 C TYR A 63 -2.671 -0.347 -1.732 1.00 0.00 C ATOM 80 O TYR A 63 -2.183 -0.532 -2.842 1.00 0.00 O ATOM 81 CB TYR A 63 -3.175 1.760 -0.541 1.00 0.00 C ATOM 82 CG TYR A 63 -3.214 3.155 -1.103 1.00 0.00 C ATOM 83 CD1 TYR A 63 -4.311 3.594 -1.827 1.00 0.00 C ATOM 84 CD2 TYR A 63 -2.146 4.016 -0.938 1.00 0.00 C ATOM 85 CE1 TYR A 63 -4.343 4.857 -2.372 1.00 0.00 C ATOM 86 CE2 TYR A 63 -2.167 5.283 -1.476 1.00 0.00 C ATOM 87 CZ TYR A 63 -3.267 5.702 -2.196 1.00 0.00 C ATOM 88 OH TYR A 63 -3.291 6.968 -2.737 1.00 0.00 O ATOM 0 H TYR A 63 -5.317 0.548 -0.204 1.00 0.00 H new ATOM 0 HA TYR A 63 -3.897 1.235 -2.473 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -3.765 1.722 0.375 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -2.150 1.507 -0.270 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -5.155 2.934 -1.966 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -1.282 3.690 -0.378 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -5.205 5.185 -2.934 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -1.326 5.946 -1.335 1.00 0.00 H new ATOM 0 HH TYR A 63 -2.456 7.433 -2.519 1.00 0.00 H new ATOM 97 N CYS A 64 -2.341 -1.074 -0.671 1.00 0.00 N ATOM 98 CA CYS A 64 -1.365 -2.134 -0.810 1.00 0.00 C ATOM 99 C CYS A 64 -1.904 -3.194 -1.767 1.00 0.00 C ATOM 100 O CYS A 64 -1.141 -3.948 -2.360 1.00 0.00 O ATOM 101 CB CYS A 64 -0.969 -2.753 0.542 1.00 0.00 C ATOM 102 SG CYS A 64 0.494 -3.852 0.442 1.00 0.00 S ATOM 0 H CYS A 64 -2.724 -0.951 0.266 1.00 0.00 H new ATOM 0 HA CYS A 64 -0.453 -1.702 -1.222 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -0.764 -1.953 1.253 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -1.813 -3.320 0.934 1.00 0.00 H new ATOM 0 HG CYS A 64 1.261 -3.465 -0.534 1.00 0.00 H new ATOM 106 N LYS A 65 -3.227 -3.220 -1.958 1.00 0.00 N ATOM 107 CA LYS A 65 -3.823 -4.163 -2.894 1.00 0.00 C ATOM 108 C LYS A 65 -3.317 -3.832 -4.291 1.00 0.00 C ATOM 109 O LYS A 65 -2.957 -4.721 -5.063 1.00 0.00 O ATOM 110 CB LYS A 65 -5.352 -4.102 -2.843 1.00 0.00 C ATOM 111 CG LYS A 65 -6.028 -5.135 -3.730 1.00 0.00 C ATOM 112 CD LYS A 65 -7.296 -4.582 -4.363 1.00 0.00 C ATOM 113 CE LYS A 65 -7.005 -3.361 -5.222 1.00 0.00 C ATOM 114 NZ LYS A 65 -8.077 -3.124 -6.227 1.00 0.00 N ATOM 0 H LYS A 65 -3.891 -2.608 -1.484 1.00 0.00 H new ATOM 0 HA LYS A 65 -3.535 -5.179 -2.623 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -5.680 -4.248 -1.814 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -5.679 -3.106 -3.144 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -5.338 -5.452 -4.512 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -6.270 -6.020 -3.141 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -7.765 -5.354 -4.973 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -8.008 -4.317 -3.581 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -6.905 -2.483 -4.584 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -6.051 -3.495 -5.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -7.843 -2.284 -6.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -8.156 -3.951 -6.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -8.983 -2.971 -5.739 1.00 0.00 H new ATOM 124 N ASP A 66 -3.244 -2.533 -4.585 1.00 0.00 N ATOM 125 CA ASP A 66 -2.719 -2.074 -5.867 1.00 0.00 C ATOM 126 C ASP A 66 -1.197 -1.976 -5.768 1.00 0.00 C ATOM 127 O ASP A 66 -0.474 -2.269 -6.719 1.00 0.00 O ATOM 128 CB ASP A 66 -3.322 -0.719 -6.244 1.00 0.00 C ATOM 129 CG ASP A 66 -4.277 -0.816 -7.416 1.00 0.00 C ATOM 130 OD1 ASP A 66 -4.102 -1.730 -8.251 1.00 0.00 O ATOM 131 OD2 ASP A 66 -5.201 0.022 -7.502 1.00 0.00 O ATOM 0 H ASP A 66 -3.540 -1.786 -3.956 1.00 0.00 H new ATOM 0 HA ASP A 66 -2.990 -2.785 -6.647 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -3.849 -0.307 -5.383 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -2.520 -0.023 -6.490 1.00 0.00 H new ATOM 135 N ASN A 67 -0.730 -1.587 -4.581 1.00 0.00 N ATOM 136 CA ASN A 67 0.683 -1.469 -4.279 1.00 0.00 C ATOM 137 C ASN A 67 1.018 -2.531 -3.234 1.00 0.00 C ATOM 138 O ASN A 67 1.162 -2.236 -2.048 1.00 0.00 O ATOM 139 CB ASN A 67 0.929 -0.068 -3.749 1.00 0.00 C ATOM 140 CG ASN A 67 0.296 0.981 -4.632 1.00 0.00 C ATOM 141 OD1 ASN A 67 0.947 1.567 -5.497 1.00 0.00 O ATOM 142 ND2 ASN A 67 -0.986 1.218 -4.409 1.00 0.00 N ATOM 0 H ASN A 67 -1.336 -1.344 -3.798 1.00 0.00 H new ATOM 0 HA ASN A 67 1.313 -1.624 -5.155 1.00 0.00 H new ATOM 0 HB2 ASN A 67 0.527 0.015 -2.739 1.00 0.00 H new ATOM 0 HB3 ASN A 67 2.002 0.112 -3.681 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -1.480 1.914 -4.967 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -1.480 0.704 -3.679 1.00 0.00 H new ATOM 148 N PRO A 68 1.070 -3.798 -3.669 1.00 0.00 N ATOM 149 CA PRO A 68 1.291 -4.947 -2.783 1.00 0.00 C ATOM 150 C PRO A 68 2.675 -5.074 -2.184 1.00 0.00 C ATOM 151 O PRO A 68 2.873 -5.931 -1.322 1.00 0.00 O ATOM 152 CB PRO A 68 1.009 -6.150 -3.686 1.00 0.00 C ATOM 153 CG PRO A 68 1.272 -5.659 -5.062 1.00 0.00 C ATOM 154 CD PRO A 68 0.849 -4.220 -5.062 1.00 0.00 C ATOM 0 HA PRO A 68 0.653 -4.851 -1.905 1.00 0.00 H new ATOM 0 HB2 PRO A 68 1.654 -6.992 -3.436 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -0.020 -6.493 -3.578 1.00 0.00 H new ATOM 0 HG2 PRO A 68 2.327 -5.758 -5.319 1.00 0.00 H new ATOM 0 HG3 PRO A 68 0.709 -6.233 -5.798 1.00 0.00 H new ATOM 0 HD2 PRO A 68 1.441 -3.628 -5.760 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -0.195 -4.108 -5.355 1.00 0.00 H new ATOM 159 N GLU A 69 3.652 -4.284 -2.621 1.00 0.00 N ATOM 160 CA GLU A 69 4.972 -4.477 -2.034 1.00 0.00 C ATOM 161 C GLU A 69 5.433 -3.382 -1.067 1.00 0.00 C ATOM 162 O GLU A 69 5.704 -3.694 0.093 1.00 0.00 O ATOM 163 CB GLU A 69 6.006 -4.620 -3.152 1.00 0.00 C ATOM 164 CG GLU A 69 6.086 -6.025 -3.726 1.00 0.00 C ATOM 165 CD GLU A 69 7.513 -6.468 -3.985 1.00 0.00 C ATOM 166 OE1 GLU A 69 8.316 -6.472 -3.028 1.00 0.00 O ATOM 167 OE2 GLU A 69 7.827 -6.810 -5.144 1.00 0.00 O ATOM 0 H GLU A 69 3.569 -3.554 -3.329 1.00 0.00 H new ATOM 0 HA GLU A 69 4.887 -5.381 -1.431 1.00 0.00 H new ATOM 0 HB2 GLU A 69 5.763 -3.922 -3.953 1.00 0.00 H new ATOM 0 HB3 GLU A 69 6.986 -4.336 -2.769 1.00 0.00 H new ATOM 0 HG2 GLU A 69 5.612 -6.723 -3.036 1.00 0.00 H new ATOM 0 HG3 GLU A 69 5.522 -6.066 -4.658 1.00 0.00 H new ATOM 172 N THR A 70 5.517 -2.113 -1.480 1.00 0.00 N ATOM 173 CA THR A 70 5.942 -1.098 -0.523 1.00 0.00 C ATOM 174 C THR A 70 5.432 0.280 -0.795 1.00 0.00 C ATOM 175 O THR A 70 5.293 1.086 0.123 1.00 0.00 O ATOM 176 CB THR A 70 7.462 -1.095 -0.371 1.00 0.00 C ATOM 177 OG1 THR A 70 7.848 -0.360 0.777 1.00 0.00 O ATOM 178 CG2 THR A 70 8.185 -0.504 -1.561 1.00 0.00 C ATOM 0 H THR A 70 5.308 -1.779 -2.421 1.00 0.00 H new ATOM 0 HA THR A 70 5.479 -1.389 0.420 1.00 0.00 H new ATOM 0 HB THR A 70 7.745 -2.144 -0.283 1.00 0.00 H new ATOM 0 HG1 THR A 70 8.825 -0.370 0.859 1.00 0.00 H new ATOM 0 HG21 THR A 70 9.260 -0.534 -1.385 1.00 0.00 H new ATOM 0 HG22 THR A 70 7.947 -1.081 -2.455 1.00 0.00 H new ATOM 0 HG23 THR A 70 7.869 0.530 -1.702 1.00 0.00 H new