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+ -158:sc= 0.172 (180deg=0.0599) USER MOD Single : A 67 ASN : amide:sc= -0.0076 X(o=-0.0076,f=0) USER MOD Single : A 70 THR OG1 : rot 180:sc= -0.388 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 57 -11.346 -2.940 5.279 1.00 0.00 N ATOM 2 CA SER A 57 -10.604 -1.883 6.014 1.00 0.00 C ATOM 3 C SER A 57 -10.770 -0.525 5.349 1.00 0.00 C ATOM 4 O SER A 57 -11.482 -0.389 4.354 1.00 0.00 O ATOM 5 CB SER A 57 -9.120 -2.256 6.047 1.00 0.00 C ATOM 6 OG SER A 57 -8.716 -2.634 7.352 1.00 0.00 O ATOM 0 HA SER A 57 -11.005 -1.814 7.025 1.00 0.00 H new ATOM 0 HB2 SER A 57 -8.933 -3.076 5.354 1.00 0.00 H new ATOM 0 HB3 SER A 57 -8.522 -1.410 5.709 1.00 0.00 H new ATOM 0 HG SER A 57 -7.765 -2.869 7.345 1.00 0.00 H new ATOM 11 N ASP A 58 -10.087 0.470 5.897 1.00 0.00 N ATOM 12 CA ASP A 58 -10.130 1.818 5.354 1.00 0.00 C ATOM 13 C ASP A 58 -9.609 1.821 3.921 1.00 0.00 C ATOM 14 O ASP A 58 -8.909 0.895 3.508 1.00 0.00 O ATOM 15 CB ASP A 58 -9.301 2.770 6.220 1.00 0.00 C ATOM 16 CG ASP A 58 -10.102 3.967 6.693 1.00 0.00 C ATOM 17 OD1 ASP A 58 -11.140 3.764 7.356 1.00 0.00 O ATOM 18 OD2 ASP A 58 -9.691 5.110 6.397 1.00 0.00 O ATOM 0 H ASP A 58 -9.494 0.367 6.721 1.00 0.00 H new ATOM 0 HA ASP A 58 -11.164 2.162 5.355 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -8.917 2.229 7.085 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -8.438 3.116 5.651 1.00 0.00 H new ATOM 22 N PRO A 59 -9.946 2.858 3.138 1.00 0.00 N ATOM 23 CA PRO A 59 -9.510 2.974 1.739 1.00 0.00 C ATOM 24 C PRO A 59 -8.028 2.691 1.529 1.00 0.00 C ATOM 25 O PRO A 59 -7.570 2.521 0.399 1.00 0.00 O ATOM 26 CB PRO A 59 -9.823 4.427 1.403 1.00 0.00 C ATOM 27 CG PRO A 59 -10.984 4.770 2.270 1.00 0.00 C ATOM 28 CD PRO A 59 -10.785 4.001 3.549 1.00 0.00 C ATOM 0 HA PRO A 59 -10.011 2.241 1.107 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -8.970 5.074 1.608 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -10.067 4.546 0.347 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -11.025 5.842 2.461 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -11.924 4.495 1.791 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -10.292 4.607 4.309 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -11.734 3.671 3.970 1.00 0.00 H new ATOM 33 N LEU A 60 -7.288 2.642 2.619 1.00 0.00 N ATOM 34 CA LEU A 60 -5.854 2.380 2.567 1.00 0.00 C ATOM 35 C LEU A 60 -5.578 0.923 2.202 1.00 0.00 C ATOM 36 O LEU A 60 -4.516 0.598 1.668 1.00 0.00 O ATOM 37 CB LEU A 60 -5.203 2.715 3.912 1.00 0.00 C ATOM 38 CG LEU A 60 -5.579 1.779 5.064 1.00 0.00 C ATOM 39 CD1 LEU A 60 -4.563 0.654 5.189 1.00 0.00 C ATOM 40 CD2 LEU A 60 -5.678 2.557 6.368 1.00 0.00 C ATOM 0 H LEU A 60 -7.655 2.781 3.561 1.00 0.00 H new ATOM 0 HA LEU A 60 -5.422 3.016 1.794 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -4.120 2.698 3.789 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -5.477 3.734 4.187 1.00 0.00 H new ATOM 0 HG LEU A 60 -6.553 1.339 4.850 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -4.846 -0.002 6.013 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -4.538 0.082 4.262 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -3.576 1.075 5.382 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -5.946 1.878 7.177 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -4.717 3.022 6.588 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -6.442 3.329 6.274 1.00 0.00 H new ATOM 51 N GLU A 61 -6.536 0.050 2.493 1.00 0.00 N ATOM 52 CA GLU A 61 -6.388 -1.369 2.193 1.00 0.00 C ATOM 53 C GLU A 61 -6.209 -1.594 0.697 1.00 0.00 C ATOM 54 O GLU A 61 -5.360 -2.375 0.272 1.00 0.00 O ATOM 55 CB GLU A 61 -7.602 -2.151 2.699 1.00 0.00 C ATOM 56 CG GLU A 61 -7.254 -3.520 3.258 1.00 0.00 C ATOM 57 CD GLU A 61 -8.210 -4.601 2.794 1.00 0.00 C ATOM 58 OE1 GLU A 61 -8.643 -4.549 1.624 1.00 0.00 O ATOM 59 OE2 GLU A 61 -8.527 -5.501 3.602 1.00 0.00 O ATOM 0 H GLU A 61 -7.421 0.299 2.935 1.00 0.00 H new ATOM 0 HA GLU A 61 -5.496 -1.730 2.704 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -8.102 -1.568 3.473 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -8.313 -2.272 1.881 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -6.240 -3.784 2.957 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -7.262 -3.476 4.347 1.00 0.00 H new ATOM 64 N GLU A 62 -7.013 -0.897 -0.097 1.00 0.00 N ATOM 65 CA GLU A 62 -6.937 -1.018 -1.547 1.00 0.00 C ATOM 66 C GLU A 62 -5.591 -0.538 -2.056 1.00 0.00 C ATOM 67 O GLU A 62 -5.118 -0.984 -3.101 1.00 0.00 O ATOM 68 CB GLU A 62 -8.043 -0.216 -2.223 1.00 0.00 C ATOM 69 CG GLU A 62 -9.425 -0.834 -2.077 1.00 0.00 C ATOM 70 CD GLU A 62 -10.499 -0.031 -2.782 1.00 0.00 C ATOM 71 OE1 GLU A 62 -10.163 0.705 -3.733 1.00 0.00 O ATOM 72 OE2 GLU A 62 -11.678 -0.140 -2.384 1.00 0.00 O ATOM 0 H GLU A 62 -7.722 -0.245 0.237 1.00 0.00 H new ATOM 0 HA GLU A 62 -7.062 -2.072 -1.793 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -8.059 0.790 -1.803 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.810 -0.115 -3.283 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -9.411 -1.847 -2.480 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -9.673 -0.915 -1.019 1.00 0.00 H new ATOM 77 N TYR A 63 -4.974 0.378 -1.322 1.00 0.00 N ATOM 78 CA TYR A 63 -3.685 0.903 -1.730 1.00 0.00 C ATOM 79 C TYR A 63 -2.652 -0.200 -1.778 1.00 0.00 C ATOM 80 O TYR A 63 -2.098 -0.484 -2.834 1.00 0.00 O ATOM 81 CB TYR A 63 -3.209 1.999 -0.795 1.00 0.00 C ATOM 82 CG TYR A 63 -3.265 3.368 -1.417 1.00 0.00 C ATOM 83 CD1 TYR A 63 -4.466 3.895 -1.867 1.00 0.00 C ATOM 84 CD2 TYR A 63 -2.114 4.126 -1.566 1.00 0.00 C ATOM 85 CE1 TYR A 63 -4.520 5.145 -2.447 1.00 0.00 C ATOM 86 CE2 TYR A 63 -2.158 5.377 -2.145 1.00 0.00 C ATOM 87 CZ TYR A 63 -3.364 5.884 -2.586 1.00 0.00 C ATOM 88 OH TYR A 63 -3.412 7.130 -3.165 1.00 0.00 O ATOM 0 H TYR A 63 -5.341 0.766 -0.453 1.00 0.00 H new ATOM 0 HA TYR A 63 -3.810 1.328 -2.726 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -3.821 1.991 0.107 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -2.185 1.787 -0.488 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -5.373 3.318 -1.762 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -1.169 3.731 -1.224 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -5.463 5.543 -2.791 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -1.253 5.957 -2.253 1.00 0.00 H new ATOM 0 HH TYR A 63 -2.512 7.516 -3.185 1.00 0.00 H new ATOM 97 N CYS A 64 -2.391 -0.834 -0.634 1.00 0.00 N ATOM 98 CA CYS A 64 -1.416 -1.913 -0.603 1.00 0.00 C ATOM 99 C CYS A 64 -1.826 -2.995 -1.602 1.00 0.00 C ATOM 100 O CYS A 64 -0.998 -3.785 -2.047 1.00 0.00 O ATOM 101 CB CYS A 64 -1.230 -2.491 0.808 1.00 0.00 C ATOM 102 SG CYS A 64 0.056 -1.640 1.800 1.00 0.00 S ATOM 0 H CYS A 64 -2.832 -0.623 0.261 1.00 0.00 H new ATOM 0 HA CYS A 64 -0.447 -1.507 -0.892 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -2.180 -2.436 1.340 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -0.971 -3.547 0.726 1.00 0.00 H new ATOM 0 HG CYS A 64 0.138 -2.196 2.972 1.00 0.00 H new ATOM 106 N LYS A 65 -3.109 -3.001 -1.991 1.00 0.00 N ATOM 107 CA LYS A 65 -3.586 -3.957 -2.982 1.00 0.00 C ATOM 108 C LYS A 65 -3.078 -3.514 -4.350 1.00 0.00 C ATOM 109 O LYS A 65 -2.599 -4.325 -5.143 1.00 0.00 O ATOM 110 CB LYS A 65 -5.115 -4.041 -2.975 1.00 0.00 C ATOM 111 CG LYS A 65 -5.677 -4.984 -4.026 1.00 0.00 C ATOM 112 CD LYS A 65 -7.005 -4.482 -4.570 1.00 0.00 C ATOM 113 CE LYS A 65 -6.859 -3.130 -5.252 1.00 0.00 C ATOM 114 NZ LYS A 65 -7.125 -3.213 -6.715 1.00 0.00 N ATOM 0 H LYS A 65 -3.821 -2.362 -1.637 1.00 0.00 H new ATOM 0 HA LYS A 65 -3.209 -4.952 -2.745 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -5.448 -4.368 -1.990 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -5.526 -3.044 -3.136 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -4.963 -5.087 -4.843 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -5.811 -5.975 -3.593 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -7.405 -5.206 -5.280 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -7.725 -4.403 -3.756 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -7.548 -2.418 -4.798 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -5.852 -2.748 -5.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -6.672 -2.410 -7.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -6.738 -4.103 -7.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -8.151 -3.184 -6.884 1.00 0.00 H new ATOM 124 N ASP A 66 -3.127 -2.199 -4.588 1.00 0.00 N ATOM 125 CA ASP A 66 -2.608 -1.624 -5.829 1.00 0.00 C ATOM 126 C ASP A 66 -1.083 -1.571 -5.730 1.00 0.00 C ATOM 127 O ASP A 66 -0.365 -1.660 -6.728 1.00 0.00 O ATOM 128 CB ASP A 66 -3.176 -0.221 -6.056 1.00 0.00 C ATOM 129 CG ASP A 66 -4.406 -0.235 -6.944 1.00 0.00 C ATOM 130 OD1 ASP A 66 -5.454 -0.749 -6.501 1.00 0.00 O ATOM 131 OD2 ASP A 66 -4.320 0.269 -8.084 1.00 0.00 O ATOM 0 H ASP A 66 -3.520 -1.517 -3.939 1.00 0.00 H new ATOM 0 HA ASP A 66 -2.908 -2.242 -6.675 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -3.430 0.226 -5.095 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -2.411 0.410 -6.509 1.00 0.00 H new ATOM 135 N ASN A 67 -0.619 -1.454 -4.487 1.00 0.00 N ATOM 136 CA ASN A 67 0.781 -1.419 -4.125 1.00 0.00 C ATOM 137 C ASN A 67 1.027 -2.633 -3.231 1.00 0.00 C ATOM 138 O ASN A 67 1.116 -2.525 -2.008 1.00 0.00 O ATOM 139 CB ASN A 67 1.023 -0.115 -3.394 1.00 0.00 C ATOM 140 CG ASN A 67 0.478 1.069 -4.176 1.00 0.00 C ATOM 141 OD1 ASN A 67 0.862 1.305 -5.321 1.00 0.00 O ATOM 142 ND2 ASN A 67 -0.440 1.809 -3.567 1.00 0.00 N ATOM 0 H ASN A 67 -1.238 -1.379 -3.680 1.00 0.00 H new ATOM 0 HA ASN A 67 1.457 -1.463 -4.979 1.00 0.00 H new ATOM 0 HB2 ASN A 67 0.550 -0.153 -2.413 1.00 0.00 H new ATOM 0 HB3 ASN A 67 2.092 0.018 -3.228 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -0.854 2.607 -4.049 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -0.731 1.580 -2.617 1.00 0.00 H new ATOM 148 N PRO A 68 1.046 -3.819 -3.860 1.00 0.00 N ATOM 149 CA PRO A 68 1.169 -5.114 -3.186 1.00 0.00 C ATOM 150 C PRO A 68 2.340 -5.276 -2.247 1.00 0.00 C ATOM 151 O PRO A 68 2.225 -6.016 -1.269 1.00 0.00 O ATOM 152 CB PRO A 68 1.321 -6.108 -4.338 1.00 0.00 C ATOM 153 CG PRO A 68 0.660 -5.459 -5.494 1.00 0.00 C ATOM 154 CD PRO A 68 0.864 -3.985 -5.309 1.00 0.00 C ATOM 0 HA PRO A 68 0.303 -5.253 -2.539 1.00 0.00 H new ATOM 0 HB2 PRO A 68 2.371 -6.312 -4.547 1.00 0.00 H new ATOM 0 HB3 PRO A 68 0.852 -7.063 -4.100 1.00 0.00 H new ATOM 0 HG2 PRO A 68 1.095 -5.799 -6.434 1.00 0.00 H new ATOM 0 HG3 PRO A 68 -0.401 -5.706 -5.526 1.00 0.00 H new ATOM 0 HD2 PRO A 68 1.735 -3.632 -5.862 1.00 0.00 H new ATOM 0 HD3 PRO A 68 0.006 -3.417 -5.669 1.00 0.00 H new ATOM 159 N GLU A 69 3.492 -4.691 -2.550 1.00 0.00 N ATOM 160 CA GLU A 69 4.631 -4.965 -1.673 1.00 0.00 C ATOM 161 C GLU A 69 5.114 -3.845 -0.745 1.00 0.00 C ATOM 162 O GLU A 69 5.181 -4.077 0.462 1.00 0.00 O ATOM 163 CB GLU A 69 5.811 -5.431 -2.524 1.00 0.00 C ATOM 164 CG GLU A 69 6.301 -4.386 -3.513 1.00 0.00 C ATOM 165 CD GLU A 69 6.809 -4.997 -4.804 1.00 0.00 C ATOM 166 OE1 GLU A 69 6.366 -6.113 -5.148 1.00 0.00 O ATOM 167 OE2 GLU A 69 7.651 -4.361 -5.472 1.00 0.00 O ATOM 0 H GLU A 69 3.663 -4.066 -3.338 1.00 0.00 H new ATOM 0 HA GLU A 69 4.248 -5.724 -0.991 1.00 0.00 H new ATOM 0 HB2 GLU A 69 6.634 -5.710 -1.866 1.00 0.00 H new ATOM 0 HB3 GLU A 69 5.521 -6.328 -3.071 1.00 0.00 H new ATOM 0 HG2 GLU A 69 5.489 -3.695 -3.738 1.00 0.00 H new ATOM 0 HG3 GLU A 69 7.098 -3.802 -3.053 1.00 0.00 H new ATOM 172 N THR A 70 5.489 -2.661 -1.238 1.00 0.00 N ATOM 173 CA THR A 70 5.976 -1.660 -0.302 1.00 0.00 C ATOM 174 C THR A 70 5.767 -0.229 -0.699 1.00 0.00 C ATOM 175 O THR A 70 5.706 0.644 0.164 1.00 0.00 O ATOM 176 CB THR A 70 7.449 -1.908 0.005 1.00 0.00 C ATOM 177 OG1 THR A 70 7.851 -3.192 -0.439 1.00 0.00 O ATOM 178 CG2 THR A 70 7.768 -1.811 1.477 1.00 0.00 C ATOM 0 H THR A 70 5.467 -2.387 -2.220 1.00 0.00 H new ATOM 0 HA THR A 70 5.358 -1.790 0.586 1.00 0.00 H new ATOM 0 HB THR A 70 7.991 -1.125 -0.526 1.00 0.00 H new ATOM 0 HG1 THR A 70 8.799 -3.327 -0.233 1.00 0.00 H new ATOM 0 HG21 THR A 70 8.831 -1.997 1.632 1.00 0.00 H new ATOM 0 HG22 THR A 70 7.518 -0.814 1.839 1.00 0.00 H new ATOM 0 HG23 THR A 70 7.186 -2.552 2.025 1.00 0.00 H new