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 Set 1.1: A 67 ASN : amide:sc= -5.9! C(o=-6.4!,f=-3.9!) USER MOD Set 1.2: A 70 THR OG1 : rot 27:sc= -0.506! USER MOD Single : A 57 SER OG : rot 18:sc= 0.841 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 CYS SG : rot -27:sc= 0.0295 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 57 -12.513 -2.183 1.827 1.00 0.00 N ATOM 2 CA SER A 57 -12.034 -1.494 3.055 1.00 0.00 C ATOM 3 C SER A 57 -11.675 -0.044 2.771 1.00 0.00 C ATOM 4 O SER A 57 -11.909 0.466 1.675 1.00 0.00 O ATOM 5 CB SER A 57 -10.800 -2.227 3.591 1.00 0.00 C ATOM 6 OG SER A 57 -10.541 -3.408 2.852 1.00 0.00 O ATOM 0 HA SER A 57 -12.836 -1.507 3.793 1.00 0.00 H new ATOM 0 HB2 SER A 57 -9.933 -1.568 3.543 1.00 0.00 H new ATOM 0 HB3 SER A 57 -10.951 -2.478 4.641 1.00 0.00 H new ATOM 0 HG SER A 57 -11.011 -3.366 1.993 1.00 0.00 H new ATOM 11 N ASP A 58 -11.085 0.604 3.765 1.00 0.00 N ATOM 12 CA ASP A 58 -10.664 1.988 3.636 1.00 0.00 C ATOM 13 C ASP A 58 -9.496 2.090 2.661 1.00 0.00 C ATOM 14 O ASP A 58 -8.812 1.100 2.399 1.00 0.00 O ATOM 15 CB ASP A 58 -10.259 2.546 5.003 1.00 0.00 C ATOM 16 CG ASP A 58 -10.975 3.841 5.334 1.00 0.00 C ATOM 17 OD1 ASP A 58 -12.097 4.048 4.824 1.00 0.00 O ATOM 18 OD2 ASP A 58 -10.415 4.648 6.105 1.00 0.00 O ATOM 0 H ASP A 58 -10.887 0.188 4.675 1.00 0.00 H new ATOM 0 HA ASP A 58 -11.498 2.575 3.251 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -10.477 1.806 5.773 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -9.182 2.715 5.019 1.00 0.00 H new ATOM 22 N PRO A 59 -9.254 3.285 2.106 1.00 0.00 N ATOM 23 CA PRO A 59 -8.160 3.511 1.152 1.00 0.00 C ATOM 24 C PRO A 59 -6.814 2.958 1.612 1.00 0.00 C ATOM 25 O PRO A 59 -5.854 2.909 0.846 1.00 0.00 O ATOM 26 CB PRO A 59 -8.093 5.032 1.061 1.00 0.00 C ATOM 27 CG PRO A 59 -9.481 5.485 1.344 1.00 0.00 C ATOM 28 CD PRO A 59 -10.028 4.517 2.358 1.00 0.00 C ATOM 0 HA PRO A 59 -8.352 3.001 0.208 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -7.387 5.442 1.783 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -7.763 5.356 0.074 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -9.489 6.504 1.732 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -10.085 5.485 0.437 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -9.887 4.879 3.376 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -11.097 4.355 2.223 1.00 0.00 H new ATOM 33 N LEU A 60 -6.756 2.555 2.865 1.00 0.00 N ATOM 34 CA LEU A 60 -5.531 2.013 3.447 1.00 0.00 C ATOM 35 C LEU A 60 -5.248 0.603 2.935 1.00 0.00 C ATOM 36 O LEU A 60 -4.162 0.324 2.422 1.00 0.00 O ATOM 37 CB LEU A 60 -5.638 1.999 4.974 1.00 0.00 C ATOM 38 CG LEU A 60 -4.479 1.316 5.705 1.00 0.00 C ATOM 39 CD1 LEU A 60 -3.284 2.252 5.803 1.00 0.00 C ATOM 40 CD2 LEU A 60 -4.917 0.861 7.089 1.00 0.00 C ATOM 0 H LEU A 60 -7.546 2.591 3.509 1.00 0.00 H new ATOM 0 HA LEU A 60 -4.704 2.655 3.145 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -5.712 3.028 5.326 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -6.566 1.500 5.252 1.00 0.00 H new ATOM 0 HG LEU A 60 -4.180 0.438 5.133 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -2.470 1.749 6.326 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -2.956 2.529 4.801 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -3.569 3.149 6.353 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -4.081 0.378 7.595 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -5.242 1.724 7.670 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -5.742 0.155 6.996 1.00 0.00 H new ATOM 51 N GLU A 61 -6.226 -0.284 3.079 1.00 0.00 N ATOM 52 CA GLU A 61 -6.070 -1.665 2.640 1.00 0.00 C ATOM 53 C GLU A 61 -6.013 -1.756 1.122 1.00 0.00 C ATOM 54 O GLU A 61 -5.233 -2.529 0.566 1.00 0.00 O ATOM 55 CB GLU A 61 -7.215 -2.530 3.176 1.00 0.00 C ATOM 56 CG GLU A 61 -6.764 -3.889 3.694 1.00 0.00 C ATOM 57 CD GLU A 61 -6.659 -4.929 2.597 1.00 0.00 C ATOM 58 OE1 GLU A 61 -5.994 -4.654 1.577 1.00 0.00 O ATOM 59 OE2 GLU A 61 -7.242 -6.022 2.757 1.00 0.00 O ATOM 0 H GLU A 61 -7.133 -0.072 3.495 1.00 0.00 H new ATOM 0 HA GLU A 61 -5.127 -2.038 3.040 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -7.718 -1.993 3.980 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -7.949 -2.678 2.383 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -5.795 -3.784 4.183 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -7.467 -4.236 4.451 1.00 0.00 H new ATOM 64 N GLU A 62 -6.841 -0.967 0.455 1.00 0.00 N ATOM 65 CA GLU A 62 -6.877 -0.973 -1.000 1.00 0.00 C ATOM 66 C GLU A 62 -5.576 -0.457 -1.586 1.00 0.00 C ATOM 67 O GLU A 62 -5.209 -0.815 -2.700 1.00 0.00 O ATOM 68 CB GLU A 62 -8.017 -0.119 -1.532 1.00 0.00 C ATOM 69 CG GLU A 62 -9.387 -0.763 -1.390 1.00 0.00 C ATOM 70 CD GLU A 62 -10.446 -0.067 -2.222 1.00 0.00 C ATOM 71 OE1 GLU A 62 -10.681 1.138 -1.997 1.00 0.00 O ATOM 72 OE2 GLU A 62 -11.038 -0.728 -3.101 1.00 0.00 O ATOM 0 H GLU A 62 -7.494 -0.318 0.894 1.00 0.00 H new ATOM 0 HA GLU A 62 -7.029 -2.009 -1.302 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -8.019 0.836 -1.006 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.835 0.097 -2.585 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -9.325 -1.810 -1.688 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -9.685 -0.747 -0.342 1.00 0.00 H new ATOM 77 N TYR A 63 -4.887 0.402 -0.851 1.00 0.00 N ATOM 78 CA TYR A 63 -3.646 0.950 -1.360 1.00 0.00 C ATOM 79 C TYR A 63 -2.579 -0.110 -1.433 1.00 0.00 C ATOM 80 O TYR A 63 -2.065 -0.400 -2.508 1.00 0.00 O ATOM 81 CB TYR A 63 -3.138 2.099 -0.506 1.00 0.00 C ATOM 82 CG TYR A 63 -3.130 3.409 -1.251 1.00 0.00 C ATOM 83 CD1 TYR A 63 -4.255 3.837 -1.938 1.00 0.00 C ATOM 84 CD2 TYR A 63 -1.994 4.205 -1.283 1.00 0.00 C ATOM 85 CE1 TYR A 63 -4.253 5.024 -2.639 1.00 0.00 C ATOM 86 CE2 TYR A 63 -1.980 5.395 -1.979 1.00 0.00 C ATOM 87 CZ TYR A 63 -3.112 5.803 -2.657 1.00 0.00 C ATOM 88 OH TYR A 63 -3.105 6.990 -3.354 1.00 0.00 O ATOM 0 H TYR A 63 -5.159 0.727 0.077 1.00 0.00 H new ATOM 0 HA TYR A 63 -3.862 1.327 -2.360 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -3.764 2.193 0.382 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -2.129 1.874 -0.162 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -5.148 3.230 -1.924 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -1.107 3.888 -0.755 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -5.137 5.343 -3.171 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -1.089 6.005 -1.994 1.00 0.00 H new ATOM 0 HH TYR A 63 -2.227 7.417 -3.265 1.00 0.00 H new ATOM 97 N CYS A 64 -2.224 -0.680 -0.291 1.00 0.00 N ATOM 98 CA CYS A 64 -1.191 -1.697 -0.270 1.00 0.00 C ATOM 99 C CYS A 64 -1.526 -2.813 -1.257 1.00 0.00 C ATOM 100 O CYS A 64 -0.628 -3.490 -1.757 1.00 0.00 O ATOM 101 CB CYS A 64 -0.949 -2.207 1.146 1.00 0.00 C ATOM 102 SG CYS A 64 0.508 -1.431 1.937 1.00 0.00 S ATOM 0 H CYS A 64 -2.630 -0.458 0.618 1.00 0.00 H new ATOM 0 HA CYS A 64 -0.250 -1.254 -0.596 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -1.833 -2.014 1.753 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -0.810 -3.288 1.120 1.00 0.00 H new ATOM 0 HG CYS A 64 1.358 -1.070 1.022 1.00 0.00 H new ATOM 106 N LYS A 65 -2.813 -2.950 -1.604 1.00 0.00 N ATOM 107 CA LYS A 65 -3.207 -3.926 -2.611 1.00 0.00 C ATOM 108 C LYS A 65 -2.849 -3.328 -3.967 1.00 0.00 C ATOM 109 O LYS A 65 -2.316 -4.007 -4.846 1.00 0.00 O ATOM 110 CB LYS A 65 -4.707 -4.283 -2.517 1.00 0.00 C ATOM 111 CG LYS A 65 -5.640 -3.396 -3.339 1.00 0.00 C ATOM 112 CD LYS A 65 -6.269 -4.152 -4.497 1.00 0.00 C ATOM 113 CE LYS A 65 -7.164 -3.244 -5.325 1.00 0.00 C ATOM 114 NZ LYS A 65 -7.095 -3.573 -6.777 1.00 0.00 N ATOM 0 H LYS A 65 -3.580 -2.407 -1.208 1.00 0.00 H new ATOM 0 HA LYS A 65 -2.680 -4.867 -2.456 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -4.839 -5.316 -2.837 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -5.011 -4.232 -1.472 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -6.425 -3.001 -2.695 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -5.083 -2.542 -3.724 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -5.486 -4.570 -5.130 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -6.851 -4.990 -4.114 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -8.194 -3.336 -4.980 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -6.869 -2.206 -5.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -7.719 -2.932 -7.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -6.117 -3.461 -7.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -7.401 -4.556 -6.925 1.00 0.00 H new ATOM 124 N ASP A 66 -3.099 -2.019 -4.094 1.00 0.00 N ATOM 125 CA ASP A 66 -2.761 -1.272 -5.295 1.00 0.00 C ATOM 126 C ASP A 66 -1.244 -1.120 -5.402 1.00 0.00 C ATOM 127 O ASP A 66 -0.706 -0.898 -6.484 1.00 0.00 O ATOM 128 CB ASP A 66 -3.396 0.116 -5.237 1.00 0.00 C ATOM 129 CG ASP A 66 -4.912 0.065 -5.272 1.00 0.00 C ATOM 130 OD1 ASP A 66 -5.462 -0.741 -6.050 1.00 0.00 O ATOM 131 OD2 ASP A 66 -5.549 0.835 -4.520 1.00 0.00 O ATOM 0 H ASP A 66 -3.540 -1.457 -3.366 1.00 0.00 H new ATOM 0 HA ASP A 66 -3.138 -1.813 -6.163 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -3.074 0.621 -4.326 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -3.037 0.712 -6.076 1.00 0.00 H new ATOM 135 N ASN A 67 -0.585 -1.201 -4.246 1.00 0.00 N ATOM 136 CA ASN A 67 0.855 -1.053 -4.117 1.00 0.00 C ATOM 137 C ASN A 67 1.597 -2.387 -4.194 1.00 0.00 C ATOM 138 O ASN A 67 1.921 -2.990 -3.185 1.00 0.00 O ATOM 139 CB ASN A 67 1.115 -0.322 -2.817 1.00 0.00 C ATOM 140 CG ASN A 67 0.401 1.012 -2.797 1.00 0.00 C ATOM 141 OD1 ASN A 67 0.484 1.786 -3.750 1.00 0.00 O ATOM 142 ND2 ASN A 67 -0.304 1.289 -1.717 1.00 0.00 N ATOM 0 H ASN A 67 -1.053 -1.375 -3.357 1.00 0.00 H new ATOM 0 HA ASN A 67 1.245 -0.479 -4.957 1.00 0.00 H new ATOM 0 HB2 ASN A 67 0.779 -0.932 -1.978 1.00 0.00 H new ATOM 0 HB3 ASN A 67 2.186 -0.168 -2.690 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -0.807 2.174 -1.649 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -0.346 0.619 -0.949 1.00 0.00 H new ATOM 148 N PRO A 68 1.894 -2.856 -5.423 1.00 0.00 N ATOM 149 CA PRO A 68 2.637 -4.104 -5.643 1.00 0.00 C ATOM 150 C PRO A 68 4.063 -3.980 -5.119 1.00 0.00 C ATOM 151 O PRO A 68 4.545 -4.833 -4.375 1.00 0.00 O ATOM 152 CB PRO A 68 2.645 -4.252 -7.168 1.00 0.00 C ATOM 153 CG PRO A 68 2.456 -2.865 -7.679 1.00 0.00 C ATOM 154 CD PRO A 68 1.547 -2.198 -6.689 1.00 0.00 C ATOM 0 HA PRO A 68 2.192 -4.957 -5.130 1.00 0.00 H new ATOM 0 HB2 PRO A 68 3.583 -4.680 -7.520 1.00 0.00 H new ATOM 0 HB3 PRO A 68 1.846 -4.912 -7.507 1.00 0.00 H new ATOM 0 HG2 PRO A 68 3.408 -2.340 -7.754 1.00 0.00 H new ATOM 0 HG3 PRO A 68 2.016 -2.870 -8.676 1.00 0.00 H new ATOM 0 HD2 PRO A 68 1.719 -1.123 -6.645 1.00 0.00 H new ATOM 0 HD3 PRO A 68 0.497 -2.343 -6.944 1.00 0.00 H new ATOM 159 N GLU A 69 4.715 -2.882 -5.492 1.00 0.00 N ATOM 160 CA GLU A 69 6.072 -2.591 -5.042 1.00 0.00 C ATOM 161 C GLU A 69 6.014 -1.583 -3.894 1.00 0.00 C ATOM 162 O GLU A 69 7.032 -1.040 -3.460 1.00 0.00 O ATOM 163 CB GLU A 69 6.915 -2.043 -6.196 1.00 0.00 C ATOM 164 CG GLU A 69 7.275 -3.091 -7.240 1.00 0.00 C ATOM 165 CD GLU A 69 8.772 -3.291 -7.377 1.00 0.00 C ATOM 166 OE1 GLU A 69 9.398 -3.774 -6.411 1.00 0.00 O ATOM 167 OE2 GLU A 69 9.319 -2.966 -8.454 1.00 0.00 O ATOM 0 H GLU A 69 4.320 -2.174 -6.111 1.00 0.00 H new ATOM 0 HA GLU A 69 6.541 -3.510 -4.692 1.00 0.00 H new ATOM 0 HB2 GLU A 69 6.370 -1.233 -6.680 1.00 0.00 H new ATOM 0 HB3 GLU A 69 7.832 -1.614 -5.793 1.00 0.00 H new ATOM 0 HG2 GLU A 69 6.809 -4.039 -6.973 1.00 0.00 H new ATOM 0 HG3 GLU A 69 6.863 -2.794 -8.204 1.00 0.00 H new ATOM 172 N THR A 70 4.795 -1.363 -3.409 1.00 0.00 N ATOM 173 CA THR A 70 4.516 -0.459 -2.314 1.00 0.00 C ATOM 174 C THR A 70 3.444 -1.085 -1.436 1.00 0.00 C ATOM 175 O THR A 70 2.864 -0.423 -0.599 1.00 0.00 O ATOM 176 CB THR A 70 4.113 0.934 -2.832 1.00 0.00 C ATOM 177 OG1 THR A 70 3.166 1.547 -1.975 1.00 0.00 O ATOM 178 CG2 THR A 70 3.530 0.926 -4.231 1.00 0.00 C ATOM 0 H THR A 70 3.962 -1.821 -3.778 1.00 0.00 H new ATOM 0 HA THR A 70 5.414 -0.306 -1.716 1.00 0.00 H new ATOM 0 HB THR A 70 5.046 1.497 -2.854 1.00 0.00 H new ATOM 0 HG1 THR A 70 3.272 1.196 -1.066 1.00 0.00 H new ATOM 0 HG21 THR A 70 3.272 1.944 -4.523 1.00 0.00 H new ATOM 0 HG22 THR A 70 4.264 0.523 -4.929 1.00 0.00 H new ATOM 0 HG23 THR A 70 2.634 0.305 -4.248 1.00 0.00 H new