USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 63 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 4 ASN : amide:sc= -0.0669 X(o=-0.067,f=-0.15) USER MOD Single : A 7 CYS SG : rot 180:sc= -0.413 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 CYS SG : rot -46:sc= 0.101 USER MOD ----------------------------------------------------------------- ATOM 42 N ASN A 4 -3.713 -0.560 1.024 1.00 0.00 N ATOM 43 CA ASN A 4 -4.271 -1.892 0.865 1.00 0.00 C ATOM 44 C ASN A 4 -3.215 -2.932 1.243 1.00 0.00 C ATOM 45 O ASN A 4 -2.018 -2.689 1.092 1.00 0.00 O ATOM 46 CB ASN A 4 -4.688 -2.144 -0.586 1.00 0.00 C ATOM 47 CG ASN A 4 -6.199 -2.351 -0.695 1.00 0.00 C ATOM 48 OD1 ASN A 4 -6.995 -1.610 -0.140 1.00 0.00 O ATOM 49 ND2 ASN A 4 -6.550 -3.397 -1.438 1.00 0.00 N ATOM 0 HA ASN A 4 -5.146 -1.971 1.510 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.388 -1.299 -1.206 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -4.169 -3.022 -0.970 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -7.536 -3.620 -1.571 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -5.833 -3.976 -1.874 1.00 0.00 H new ATOM 56 N PRO A 5 -3.708 -4.098 1.736 1.00 0.00 N ATOM 57 CA PRO A 5 -2.820 -5.177 2.136 1.00 0.00 C ATOM 58 C PRO A 5 -2.246 -5.897 0.914 1.00 0.00 C ATOM 59 O PRO A 5 -1.149 -6.447 0.971 1.00 0.00 O ATOM 60 CB PRO A 5 -3.669 -6.082 3.014 1.00 0.00 C ATOM 61 CG PRO A 5 -5.114 -5.732 2.697 1.00 0.00 C ATOM 62 CD PRO A 5 -5.119 -4.422 1.928 1.00 0.00 C ATOM 0 HA PRO A 5 -1.946 -4.821 2.682 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.466 -7.132 2.804 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.450 -5.920 4.069 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.577 -6.523 2.107 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.694 -5.638 3.615 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.635 -4.525 0.973 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.633 -3.638 2.485 1.00 0.00 H new ATOM 70 N ALA A 6 -3.017 -5.869 -0.164 1.00 0.00 N ATOM 71 CA ALA A 6 -2.600 -6.512 -1.399 1.00 0.00 C ATOM 72 C ALA A 6 -1.345 -5.817 -1.932 1.00 0.00 C ATOM 73 O ALA A 6 -0.618 -6.381 -2.748 1.00 0.00 O ATOM 74 CB ALA A 6 -3.752 -6.486 -2.404 1.00 0.00 C ATOM 0 H ALA A 6 -3.928 -5.411 -0.208 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.348 -7.557 -1.221 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.438 -6.968 -3.330 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.608 -7.018 -1.990 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.032 -5.453 -2.610 1.00 0.00 H new ATOM 80 N CYS A 7 -1.130 -4.602 -1.449 1.00 0.00 N ATOM 81 CA CYS A 7 0.024 -3.824 -1.867 1.00 0.00 C ATOM 82 C CYS A 7 1.271 -4.429 -1.220 1.00 0.00 C ATOM 83 O CYS A 7 2.358 -4.380 -1.795 1.00 0.00 O ATOM 84 CB CYS A 7 -0.137 -2.342 -1.520 1.00 0.00 C ATOM 85 SG CYS A 7 -1.656 -1.561 -2.176 1.00 0.00 S ATOM 0 H CYS A 7 -1.735 -4.137 -0.772 1.00 0.00 H new ATOM 0 HA CYS A 7 0.121 -3.867 -2.952 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.129 -2.234 -0.435 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.728 -1.798 -1.900 1.00 0.00 H new ATOM 0 HG CYS A 7 -1.689 -0.311 -1.821 1.00 0.00 H new ATOM 90 N GLY A 8 1.073 -4.986 -0.034 1.00 0.00 N ATOM 91 CA GLY A 8 2.169 -5.600 0.697 1.00 0.00 C ATOM 92 C GLY A 8 3.347 -4.633 0.833 1.00 0.00 C ATOM 93 O GLY A 8 3.285 -3.680 1.608 1.00 0.00 O ATOM 0 H GLY A 8 0.170 -5.025 0.439 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.826 -5.903 1.686 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.493 -6.504 0.181 1.00 0.00 H new ATOM 97 N PRO A 9 4.419 -4.920 0.048 1.00 0.00 N ATOM 98 CA PRO A 9 5.610 -4.087 0.073 1.00 0.00 C ATOM 99 C PRO A 9 5.374 -2.771 -0.670 1.00 0.00 C ATOM 100 O PRO A 9 6.298 -1.977 -0.843 1.00 0.00 O ATOM 101 CB PRO A 9 6.699 -4.938 -0.558 1.00 0.00 C ATOM 102 CG PRO A 9 5.979 -6.031 -1.331 1.00 0.00 C ATOM 103 CD PRO A 9 4.527 -6.041 -0.882 1.00 0.00 C ATOM 0 HA PRO A 9 5.892 -3.787 1.082 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.327 -4.341 -1.219 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.352 -5.364 0.204 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.046 -5.847 -2.403 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.443 -6.999 -1.144 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.850 -5.921 -1.728 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.268 -6.983 -0.398 1.00 0.00 H new ATOM 111 N LYS A 10 4.131 -2.579 -1.089 1.00 0.00 N ATOM 112 CA LYS A 10 3.762 -1.372 -1.809 1.00 0.00 C ATOM 113 C LYS A 10 2.804 -0.544 -0.951 1.00 0.00 C ATOM 114 O LYS A 10 2.421 0.562 -1.332 1.00 0.00 O ATOM 115 CB LYS A 10 3.205 -1.721 -3.190 1.00 0.00 C ATOM 116 CG LYS A 10 3.051 -0.467 -4.053 1.00 0.00 C ATOM 117 CD LYS A 10 1.746 -0.509 -4.852 1.00 0.00 C ATOM 118 CE LYS A 10 0.756 0.538 -4.339 1.00 0.00 C ATOM 119 NZ LYS A 10 0.084 1.214 -5.471 1.00 0.00 N ATOM 0 H LYS A 10 3.367 -3.239 -0.943 1.00 0.00 H new ATOM 0 HA LYS A 10 4.641 -0.754 -1.992 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.870 -2.428 -3.686 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.239 -2.213 -3.082 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.065 0.419 -3.419 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.897 -0.384 -4.735 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.955 -0.331 -5.907 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.302 -1.502 -4.778 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.013 0.062 -3.699 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.279 1.273 -3.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.585 1.922 -5.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.795 1.685 -6.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.432 0.511 -6.038 1.00 0.00 H new ATOM 133 N TYR A 11 2.445 -1.109 0.192 1.00 0.00 N ATOM 134 CA TYR A 11 1.539 -0.436 1.108 1.00 0.00 C ATOM 135 C TYR A 11 2.181 0.827 1.685 1.00 0.00 C ATOM 136 O TYR A 11 3.226 0.758 2.329 1.00 0.00 O ATOM 137 CB TYR A 11 1.278 -1.426 2.245 1.00 0.00 C ATOM 138 CG TYR A 11 0.357 -0.886 3.340 1.00 0.00 C ATOM 139 CD1 TYR A 11 -0.974 -0.641 3.066 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.857 -0.642 4.603 1.00 0.00 C ATOM 141 CE1 TYR A 11 -1.840 -0.132 4.097 1.00 0.00 C ATOM 142 CE2 TYR A 11 -0.010 -0.134 5.635 1.00 0.00 C ATOM 143 CZ TYR A 11 -1.316 0.096 5.332 1.00 0.00 C ATOM 144 OH TYR A 11 -2.134 0.577 6.305 1.00 0.00 O ATOM 0 H TYR A 11 2.765 -2.025 0.505 1.00 0.00 H new ATOM 0 HA TYR A 11 0.625 -0.138 0.594 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.839 -2.333 1.830 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.231 -1.709 2.693 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.365 -0.831 2.078 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.898 -0.832 4.818 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.883 0.065 3.895 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.369 0.060 6.628 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.624 0.690 7.134 1.00 0.00 H new ATOM 154 N SER A 12 1.527 1.951 1.433 1.00 0.00 N ATOM 155 CA SER A 12 2.020 3.228 1.920 1.00 0.00 C ATOM 156 C SER A 12 0.848 4.117 2.339 1.00 0.00 C ATOM 157 O SER A 12 0.477 5.042 1.617 1.00 0.00 O ATOM 158 CB SER A 12 2.868 3.933 0.859 1.00 0.00 C ATOM 159 OG SER A 12 4.212 4.128 1.291 1.00 0.00 O ATOM 0 H SER A 12 0.660 2.004 0.898 1.00 0.00 H new ATOM 0 HA SER A 12 2.654 3.041 2.787 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.864 3.344 -0.058 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.421 4.898 0.620 1.00 0.00 H new ATOM 0 HG SER A 12 4.720 4.579 0.585 1.00 0.00 H new ATOM 165 N CYS A 13 0.297 3.807 3.503 1.00 0.00 N ATOM 166 CA CYS A 13 -0.826 4.567 4.026 1.00 0.00 C ATOM 167 C CYS A 13 -0.754 4.540 5.554 1.00 0.00 C ATOM 168 O CYS A 13 -1.609 3.946 6.208 1.00 0.00 O ATOM 169 CB CYS A 13 -2.162 4.030 3.509 1.00 0.00 C ATOM 170 SG CYS A 13 -3.633 4.630 4.415 1.00 0.00 S ATOM 0 H CYS A 13 0.607 3.040 4.099 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.764 5.598 3.678 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.264 4.301 2.458 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.143 2.941 3.557 1.00 0.00 H new ATOM 0 HG CYS A 13 -3.421 4.539 5.694 1.00 0.00 H new