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 180:sc= 0 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 CYS SG : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ 137:sc= -0.445 (180deg=-2.46) USER MOD Single : A 67 ASN : amide:sc= 0.466 K(o=0.47,f=-0.53) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 57 -12.667 -1.075 4.928 1.00 0.00 N ATOM 2 CA SER A 57 -11.877 -0.005 5.593 1.00 0.00 C ATOM 3 C SER A 57 -11.540 1.118 4.623 1.00 0.00 C ATOM 4 O SER A 57 -11.969 1.110 3.470 1.00 0.00 O ATOM 5 CB SER A 57 -10.582 -0.616 6.135 1.00 0.00 C ATOM 6 OG SER A 57 -10.591 -0.659 7.553 1.00 0.00 O ATOM 0 HA SER A 57 -12.471 0.417 6.403 1.00 0.00 H new ATOM 0 HB2 SER A 57 -10.458 -1.624 5.738 1.00 0.00 H new ATOM 0 HB3 SER A 57 -9.729 -0.031 5.791 1.00 0.00 H new ATOM 0 HG SER A 57 -9.754 -1.055 7.874 1.00 0.00 H new ATOM 11 N ASP A 58 -10.751 2.070 5.102 1.00 0.00 N ATOM 12 CA ASP A 58 -10.327 3.194 4.286 1.00 0.00 C ATOM 13 C ASP A 58 -9.523 2.694 3.089 1.00 0.00 C ATOM 14 O ASP A 58 -9.008 1.576 3.105 1.00 0.00 O ATOM 15 CB ASP A 58 -9.488 4.169 5.116 1.00 0.00 C ATOM 16 CG ASP A 58 -10.011 5.591 5.037 1.00 0.00 C ATOM 17 OD1 ASP A 58 -11.192 5.807 5.378 1.00 0.00 O ATOM 18 OD2 ASP A 58 -9.238 6.486 4.636 1.00 0.00 O ATOM 0 H ASP A 58 -10.391 2.084 6.056 1.00 0.00 H new ATOM 0 HA ASP A 58 -11.211 3.719 3.925 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -9.481 3.844 6.156 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -8.456 4.144 4.767 1.00 0.00 H new ATOM 22 N PRO A 59 -9.402 3.516 2.034 1.00 0.00 N ATOM 23 CA PRO A 59 -8.654 3.147 0.823 1.00 0.00 C ATOM 24 C PRO A 59 -7.271 2.573 1.108 1.00 0.00 C ATOM 25 O PRO A 59 -6.616 2.031 0.217 1.00 0.00 O ATOM 26 CB PRO A 59 -8.530 4.474 0.081 1.00 0.00 C ATOM 27 CG PRO A 59 -9.728 5.250 0.498 1.00 0.00 C ATOM 28 CD PRO A 59 -9.988 4.866 1.930 1.00 0.00 C ATOM 0 HA PRO A 59 -9.162 2.359 0.268 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -7.609 4.993 0.348 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -8.511 4.324 -0.999 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -9.551 6.322 0.407 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -10.586 5.014 -0.132 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -9.518 5.563 2.624 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -11.054 4.860 2.157 1.00 0.00 H new ATOM 33 N LEU A 60 -6.838 2.696 2.346 1.00 0.00 N ATOM 34 CA LEU A 60 -5.533 2.194 2.765 1.00 0.00 C ATOM 35 C LEU A 60 -5.395 0.708 2.454 1.00 0.00 C ATOM 36 O LEU A 60 -4.350 0.257 1.981 1.00 0.00 O ATOM 37 CB LEU A 60 -5.327 2.435 4.261 1.00 0.00 C ATOM 38 CG LEU A 60 -3.911 2.162 4.772 1.00 0.00 C ATOM 39 CD1 LEU A 60 -2.903 3.035 4.042 1.00 0.00 C ATOM 40 CD2 LEU A 60 -3.832 2.395 6.273 1.00 0.00 C ATOM 0 H LEU A 60 -7.373 3.143 3.091 1.00 0.00 H new ATOM 0 HA LEU A 60 -4.768 2.735 2.208 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -5.585 3.470 4.486 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -6.024 1.806 4.814 1.00 0.00 H new ATOM 0 HG LEU A 60 -3.668 1.118 4.573 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -1.901 2.827 4.419 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -2.941 2.820 2.974 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -3.143 4.085 4.209 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -2.818 2.196 6.619 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -4.095 3.429 6.495 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -4.527 1.727 6.782 1.00 0.00 H new ATOM 51 N GLU A 61 -6.454 -0.051 2.718 1.00 0.00 N ATOM 52 CA GLU A 61 -6.444 -1.486 2.463 1.00 0.00 C ATOM 53 C GLU A 61 -6.266 -1.767 0.979 1.00 0.00 C ATOM 54 O GLU A 61 -5.428 -2.578 0.584 1.00 0.00 O ATOM 55 CB GLU A 61 -7.736 -2.130 2.969 1.00 0.00 C ATOM 56 CG GLU A 61 -7.619 -3.628 3.196 1.00 0.00 C ATOM 57 CD GLU A 61 -8.340 -4.436 2.134 1.00 0.00 C ATOM 58 OE1 GLU A 61 -8.233 -4.076 0.941 1.00 0.00 O ATOM 59 OE2 GLU A 61 -9.009 -5.427 2.492 1.00 0.00 O ATOM 0 H GLU A 61 -7.328 0.303 3.107 1.00 0.00 H new ATOM 0 HA GLU A 61 -5.602 -1.920 3.002 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -8.030 -1.651 3.903 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -8.533 -1.941 2.250 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -6.566 -3.909 3.209 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -8.027 -3.876 4.176 1.00 0.00 H new ATOM 64 N GLU A 62 -7.050 -1.081 0.162 1.00 0.00 N ATOM 65 CA GLU A 62 -6.972 -1.242 -1.282 1.00 0.00 C ATOM 66 C GLU A 62 -5.627 -0.769 -1.794 1.00 0.00 C ATOM 67 O GLU A 62 -5.149 -1.224 -2.832 1.00 0.00 O ATOM 68 CB GLU A 62 -8.079 -0.466 -1.986 1.00 0.00 C ATOM 69 CG GLU A 62 -9.457 -1.087 -1.830 1.00 0.00 C ATOM 70 CD GLU A 62 -10.490 -0.454 -2.742 1.00 0.00 C ATOM 71 OE1 GLU A 62 -10.090 0.181 -3.741 1.00 0.00 O ATOM 72 OE2 GLU A 62 -11.698 -0.593 -2.458 1.00 0.00 O ATOM 0 H GLU A 62 -7.748 -0.407 0.474 1.00 0.00 H new ATOM 0 HA GLU A 62 -7.095 -2.303 -1.501 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -8.103 0.551 -1.595 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.841 -0.394 -3.047 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -9.396 -2.154 -2.042 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -9.782 -0.986 -0.794 1.00 0.00 H new ATOM 77 N TYR A 63 -5.018 0.160 -1.071 1.00 0.00 N ATOM 78 CA TYR A 63 -3.733 0.687 -1.481 1.00 0.00 C ATOM 79 C TYR A 63 -2.717 -0.424 -1.623 1.00 0.00 C ATOM 80 O TYR A 63 -2.196 -0.652 -2.710 1.00 0.00 O ATOM 81 CB TYR A 63 -3.219 1.724 -0.502 1.00 0.00 C ATOM 82 CG TYR A 63 -3.221 3.112 -1.083 1.00 0.00 C ATOM 83 CD1 TYR A 63 -4.306 3.569 -1.816 1.00 0.00 C ATOM 84 CD2 TYR A 63 -2.133 3.948 -0.927 1.00 0.00 C ATOM 85 CE1 TYR A 63 -4.306 4.828 -2.374 1.00 0.00 C ATOM 86 CE2 TYR A 63 -2.119 5.209 -1.483 1.00 0.00 C ATOM 87 CZ TYR A 63 -3.209 5.647 -2.207 1.00 0.00 C ATOM 88 OH TYR A 63 -3.200 6.905 -2.764 1.00 0.00 O ATOM 0 H TYR A 63 -5.391 0.558 -0.209 1.00 0.00 H new ATOM 0 HA TYR A 63 -3.876 1.167 -2.449 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -3.836 1.708 0.397 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -2.206 1.462 -0.198 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -5.164 2.928 -1.951 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -1.279 3.608 -0.360 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -5.160 5.172 -2.939 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -1.260 5.851 -1.353 1.00 0.00 H new ATOM 0 HH TYR A 63 -2.354 7.351 -2.551 1.00 0.00 H new ATOM 97 N CYS A 64 -2.439 -1.128 -0.532 1.00 0.00 N ATOM 98 CA CYS A 64 -1.482 -2.214 -0.603 1.00 0.00 C ATOM 99 C CYS A 64 -2.003 -3.285 -1.559 1.00 0.00 C ATOM 100 O CYS A 64 -1.237 -4.078 -2.092 1.00 0.00 O ATOM 101 CB CYS A 64 -1.171 -2.804 0.780 1.00 0.00 C ATOM 102 SG CYS A 64 0.227 -1.991 1.642 1.00 0.00 S ATOM 0 H CYS A 64 -2.852 -0.970 0.387 1.00 0.00 H new ATOM 0 HA CYS A 64 -0.541 -1.818 -0.984 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -2.062 -2.729 1.404 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -0.948 -3.865 0.669 1.00 0.00 H new ATOM 0 HG CYS A 64 0.411 -2.556 2.798 1.00 0.00 H new ATOM 106 N LYS A 65 -3.314 -3.277 -1.813 1.00 0.00 N ATOM 107 CA LYS A 65 -3.893 -4.228 -2.748 1.00 0.00 C ATOM 108 C LYS A 65 -3.377 -3.913 -4.145 1.00 0.00 C ATOM 109 O LYS A 65 -3.023 -4.812 -4.908 1.00 0.00 O ATOM 110 CB LYS A 65 -5.424 -4.176 -2.715 1.00 0.00 C ATOM 111 CG LYS A 65 -6.087 -5.138 -3.687 1.00 0.00 C ATOM 112 CD LYS A 65 -7.325 -4.526 -4.322 1.00 0.00 C ATOM 113 CE LYS A 65 -6.964 -3.382 -5.257 1.00 0.00 C ATOM 114 NZ LYS A 65 -5.992 -3.806 -6.302 1.00 0.00 N ATOM 0 H LYS A 65 -3.980 -2.631 -1.389 1.00 0.00 H new ATOM 0 HA LYS A 65 -3.597 -5.238 -2.462 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -5.765 -4.401 -1.705 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -5.750 -3.161 -2.943 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -5.377 -5.416 -4.466 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -6.361 -6.054 -3.164 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -7.868 -5.292 -4.875 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -7.994 -4.162 -3.542 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -7.868 -3.004 -5.734 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -6.541 -2.560 -4.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -6.276 -3.411 -7.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -5.043 -3.459 -6.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -5.977 -4.844 -6.361 1.00 0.00 H new ATOM 124 N ASP A 66 -3.297 -2.617 -4.459 1.00 0.00 N ATOM 125 CA ASP A 66 -2.775 -2.180 -5.752 1.00 0.00 C ATOM 126 C ASP A 66 -1.253 -2.054 -5.669 1.00 0.00 C ATOM 127 O ASP A 66 -0.537 -2.362 -6.621 1.00 0.00 O ATOM 128 CB ASP A 66 -3.395 -0.840 -6.156 1.00 0.00 C ATOM 129 CG ASP A 66 -4.611 -1.011 -7.044 1.00 0.00 C ATOM 130 OD1 ASP A 66 -4.434 -1.353 -8.232 1.00 0.00 O ATOM 131 OD2 ASP A 66 -5.740 -0.803 -6.551 1.00 0.00 O ATOM 0 H ASP A 66 -3.585 -1.859 -3.840 1.00 0.00 H new ATOM 0 HA ASP A 66 -3.036 -2.919 -6.509 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -3.678 -0.288 -5.259 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -2.649 -0.240 -6.677 1.00 0.00 H new ATOM 135 N ASN A 67 -0.774 -1.626 -4.500 1.00 0.00 N ATOM 136 CA ASN A 67 0.642 -1.478 -4.232 1.00 0.00 C ATOM 137 C ASN A 67 0.990 -2.373 -3.048 1.00 0.00 C ATOM 138 O ASN A 67 1.175 -1.898 -1.930 1.00 0.00 O ATOM 139 CB ASN A 67 0.921 -0.025 -3.889 1.00 0.00 C ATOM 140 CG ASN A 67 0.074 0.936 -4.687 1.00 0.00 C ATOM 141 OD1 ASN A 67 0.508 1.480 -5.702 1.00 0.00 O ATOM 142 ND2 ASN A 67 -1.146 1.148 -4.224 1.00 0.00 N ATOM 0 H ASN A 67 -1.369 -1.372 -3.712 1.00 0.00 H new ATOM 0 HA ASN A 67 1.241 -1.761 -5.098 1.00 0.00 H new ATOM 0 HB2 ASN A 67 0.740 0.134 -2.826 1.00 0.00 H new ATOM 0 HB3 ASN A 67 1.974 0.190 -4.069 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -1.773 1.787 -4.713 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -1.460 0.673 -3.378 1.00 0.00 H new ATOM 148 N PRO A 68 1.026 -3.694 -3.275 1.00 0.00 N ATOM 149 CA PRO A 68 1.276 -4.669 -2.213 1.00 0.00 C ATOM 150 C PRO A 68 2.728 -4.873 -1.840 1.00 0.00 C ATOM 151 O PRO A 68 3.014 -5.735 -1.009 1.00 0.00 O ATOM 152 CB PRO A 68 0.707 -5.957 -2.802 1.00 0.00 C ATOM 153 CG PRO A 68 0.907 -5.816 -4.269 1.00 0.00 C ATOM 154 CD PRO A 68 0.763 -4.348 -4.571 1.00 0.00 C ATOM 0 HA PRO A 68 0.827 -4.332 -1.279 1.00 0.00 H new ATOM 0 HB2 PRO A 68 1.225 -6.834 -2.413 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -0.348 -6.074 -2.555 1.00 0.00 H new ATOM 0 HG2 PRO A 68 1.891 -6.180 -4.565 1.00 0.00 H new ATOM 0 HG3 PRO A 68 0.171 -6.401 -4.821 1.00 0.00 H new ATOM 0 HD2 PRO A 68 1.472 -4.025 -5.333 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -0.234 -4.112 -4.943 1.00 0.00 H new ATOM 159 N GLU A 69 3.662 -4.125 -2.424 1.00 0.00 N ATOM 160 CA GLU A 69 5.046 -4.363 -2.043 1.00 0.00 C ATOM 161 C GLU A 69 5.643 -3.263 -1.170 1.00 0.00 C ATOM 162 O GLU A 69 6.065 -3.554 -0.049 1.00 0.00 O ATOM 163 CB GLU A 69 5.903 -4.531 -3.299 1.00 0.00 C ATOM 164 CG GLU A 69 5.767 -5.897 -3.950 1.00 0.00 C ATOM 165 CD GLU A 69 6.890 -6.192 -4.925 1.00 0.00 C ATOM 166 OE1 GLU A 69 6.849 -5.663 -6.055 1.00 0.00 O ATOM 167 OE2 GLU A 69 7.811 -6.951 -4.558 1.00 0.00 O ATOM 0 H GLU A 69 3.501 -3.395 -3.118 1.00 0.00 H new ATOM 0 HA GLU A 69 5.046 -5.273 -1.443 1.00 0.00 H new ATOM 0 HB2 GLU A 69 5.627 -3.764 -4.022 1.00 0.00 H new ATOM 0 HB3 GLU A 69 6.949 -4.364 -3.040 1.00 0.00 H new ATOM 0 HG2 GLU A 69 5.752 -6.664 -3.176 1.00 0.00 H new ATOM 0 HG3 GLU A 69 4.812 -5.953 -4.473 1.00 0.00 H new ATOM 172 N THR A 70 5.675 -2.003 -1.619 1.00 0.00 N ATOM 173 CA THR A 70 6.221 -0.971 -0.750 1.00 0.00 C ATOM 174 C THR A 70 5.682 0.408 -0.968 1.00 0.00 C ATOM 175 O THR A 70 5.668 1.225 -0.048 1.00 0.00 O ATOM 176 CB THR A 70 7.748 -0.973 -0.791 1.00 0.00 C ATOM 177 OG1 THR A 70 8.281 -0.239 0.297 1.00 0.00 O ATOM 178 CG2 THR A 70 8.317 -0.384 -2.065 1.00 0.00 C ATOM 0 H THR A 70 5.346 -1.689 -2.532 1.00 0.00 H new ATOM 0 HA THR A 70 5.878 -1.245 0.248 1.00 0.00 H new ATOM 0 HB THR A 70 8.034 -2.023 -0.737 1.00 0.00 H new ATOM 0 HG1 THR A 70 9.260 -0.254 0.253 1.00 0.00 H new ATOM 0 HG21 THR A 70 9.406 -0.417 -2.027 1.00 0.00 H new ATOM 0 HG22 THR A 70 7.966 -0.961 -2.921 1.00 0.00 H new ATOM 0 HG23 THR A 70 7.989 0.651 -2.166 1.00 0.00 H new