USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 87 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 SER OG : rot -35:sc= 0.74 USER MOD Single : A 9 ASN : amide:sc= -0.843 K(o=-0.84,f=-3.8!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.217 X(o=-0.22,f=-0.0017) USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 3 -4.518 -0.128 -1.689 1.00 1.00 N ATOM 22 CA CYS A 3 -4.486 0.517 -0.372 1.00 1.00 C ATOM 23 C CYS A 3 -5.240 -0.319 0.658 1.00 1.00 C ATOM 24 O CYS A 3 -4.935 -0.275 1.848 1.00 1.00 O ATOM 25 CB CYS A 3 -5.087 1.923 -0.445 1.00 1.00 C ATOM 26 SG CYS A 3 -3.886 3.133 0.176 1.00 1.00 S ATOM 0 HA CYS A 3 -3.444 0.596 -0.062 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.358 2.160 -1.474 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -6.002 1.969 0.145 1.00 1.00 H new ATOM 31 N SER A 4 -6.214 -1.093 0.190 1.00 1.00 N ATOM 32 CA SER A 4 -6.996 -1.949 1.086 1.00 1.00 C ATOM 33 C SER A 4 -6.356 -3.330 1.219 1.00 1.00 C ATOM 34 O SER A 4 -6.865 -4.192 1.941 1.00 1.00 O ATOM 35 CB SER A 4 -8.418 -2.102 0.551 1.00 1.00 C ATOM 36 OG SER A 4 -9.189 -2.849 1.488 1.00 1.00 O ATOM 0 H SER A 4 -6.481 -1.148 -0.793 1.00 1.00 H new ATOM 0 HA SER A 4 -7.020 -1.477 2.068 1.00 1.00 H new ATOM 0 HB2 SER A 4 -8.867 -1.122 0.390 1.00 1.00 H new ATOM 0 HB3 SER A 4 -8.405 -2.608 -0.414 1.00 1.00 H new ATOM 0 HG SER A 4 -8.621 -3.525 1.914 1.00 1.00 H new ATOM 42 N ASP A 5 -5.248 -3.534 0.519 1.00 1.00 N ATOM 43 CA ASP A 5 -4.552 -4.814 0.562 1.00 1.00 C ATOM 44 C ASP A 5 -3.137 -4.649 1.123 1.00 1.00 C ATOM 45 O ASP A 5 -2.258 -4.079 0.463 1.00 1.00 O ATOM 46 CB ASP A 5 -4.482 -5.405 -0.851 1.00 1.00 C ATOM 47 CG ASP A 5 -4.885 -6.865 -0.821 1.00 1.00 C ATOM 48 OD1 ASP A 5 -4.178 -7.643 -0.204 1.00 1.00 O ATOM 49 OD2 ASP A 5 -5.898 -7.191 -1.409 1.00 1.00 O ATOM 0 H ASP A 5 -4.813 -2.834 -0.082 1.00 1.00 H new ATOM 0 HA ASP A 5 -5.104 -5.487 1.218 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -5.141 -4.851 -1.519 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -3.471 -5.306 -1.246 1.00 1.00 H new ATOM 54 N PRO A 6 -2.892 -5.140 2.314 1.00 1.00 N ATOM 55 CA PRO A 6 -1.549 -5.049 2.947 1.00 1.00 C ATOM 56 C PRO A 6 -0.445 -5.362 1.940 1.00 1.00 C ATOM 57 O PRO A 6 0.611 -4.727 1.936 1.00 1.00 O ATOM 58 CB PRO A 6 -1.610 -6.097 4.060 1.00 1.00 C ATOM 59 CG PRO A 6 -3.053 -6.176 4.438 1.00 1.00 C ATOM 60 CD PRO A 6 -3.860 -5.832 3.182 1.00 1.00 C ATOM 0 HA PRO A 6 -1.319 -4.052 3.322 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -1.239 -7.062 3.714 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -0.994 -5.805 4.911 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -3.304 -7.174 4.797 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -3.280 -5.480 5.246 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -4.255 -6.728 2.704 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -4.712 -5.194 3.417 1.00 1.00 H new ATOM 68 N ARG A 7 -0.711 -6.331 1.070 1.00 1.00 N ATOM 69 CA ARG A 7 0.252 -6.716 0.040 1.00 1.00 C ATOM 70 C ARG A 7 0.770 -5.478 -0.689 1.00 1.00 C ATOM 71 O ARG A 7 1.972 -5.340 -0.919 1.00 1.00 O ATOM 72 CB ARG A 7 -0.411 -7.668 -0.962 1.00 1.00 C ATOM 73 CG ARG A 7 -0.873 -8.940 -0.244 1.00 1.00 C ATOM 74 CD ARG A 7 -0.034 -10.127 -0.711 1.00 1.00 C ATOM 75 NE ARG A 7 -0.349 -10.445 -2.106 1.00 1.00 N ATOM 76 CZ ARG A 7 0.219 -11.453 -2.731 1.00 1.00 C ATOM 77 NH1 ARG A 7 1.082 -12.190 -2.128 1.00 1.00 N ATOM 78 NH2 ARG A 7 -0.084 -11.697 -3.954 1.00 1.00 N ATOM 0 H ARG A 7 -1.581 -6.863 1.056 1.00 1.00 H new ATOM 0 HA ARG A 7 1.092 -7.222 0.516 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -1.262 -7.177 -1.435 1.00 1.00 H new ATOM 0 HB3 ARG A 7 0.292 -7.922 -1.755 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -0.777 -8.816 0.835 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -1.927 -9.124 -0.451 1.00 1.00 H new ATOM 0 HD2 ARG A 7 1.026 -9.894 -0.613 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -0.230 -10.993 -0.079 1.00 1.00 H new ATOM 0 HE ARG A 7 -1.027 -9.869 -2.606 1.00 1.00 H new ATOM 0 HH11 ARG A 7 1.330 -11.995 -1.158 1.00 1.00 H new ATOM 0 HH12 ARG A 7 1.518 -12.970 -2.619 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -0.763 -11.110 -4.438 1.00 1.00 H new ATOM 0 HH22 ARG A 7 0.355 -12.478 -4.442 1.00 1.00 H new ATOM 103 N ASN A 9 -0.268 -2.032 0.288 1.00 1.00 N ATOM 104 CA ASN A 9 -0.017 -1.040 1.337 1.00 1.00 C ATOM 105 C ASN A 9 1.402 -1.176 1.915 1.00 1.00 C ATOM 106 O ASN A 9 2.023 -0.180 2.293 1.00 1.00 O ATOM 107 CB ASN A 9 -1.059 -1.198 2.452 1.00 1.00 C ATOM 108 CG ASN A 9 -1.512 0.170 2.945 1.00 1.00 C ATOM 109 OD1 ASN A 9 -0.685 1.011 3.280 1.00 1.00 O ATOM 110 ND2 ASN A 9 -2.776 0.450 2.999 1.00 1.00 N ATOM 0 HA ASN A 9 -0.099 -0.047 0.895 1.00 1.00 H new ATOM 0 HB2 ASN A 9 -1.916 -1.762 2.082 1.00 1.00 H new ATOM 0 HB3 ASN A 9 -0.635 -1.768 3.278 1.00 1.00 H new ATOM 0 HD21 ASN A 9 -3.082 1.369 3.320 1.00 1.00 H new ATOM 0 HD22 ASN A 9 -3.465 -0.248 2.721 1.00 1.00 H new ATOM 117 N TYR A 10 1.910 -2.406 1.975 1.00 1.00 N ATOM 118 CA TYR A 10 3.259 -2.641 2.502 1.00 1.00 C ATOM 119 C TYR A 10 4.310 -2.434 1.413 1.00 1.00 C ATOM 120 O TYR A 10 5.460 -2.092 1.697 1.00 1.00 O ATOM 121 CB TYR A 10 3.374 -4.069 3.045 1.00 1.00 C ATOM 122 CG TYR A 10 2.805 -4.138 4.445 1.00 1.00 C ATOM 123 CD1 TYR A 10 1.446 -3.886 4.664 1.00 1.00 C ATOM 124 CD2 TYR A 10 3.638 -4.464 5.523 1.00 1.00 C ATOM 125 CE1 TYR A 10 0.920 -3.959 5.963 1.00 1.00 C ATOM 126 CE2 TYR A 10 3.112 -4.536 6.819 1.00 1.00 C ATOM 127 CZ TYR A 10 1.755 -4.284 7.038 1.00 1.00 C ATOM 128 OH TYR A 10 1.234 -4.360 8.313 1.00 1.00 O ATOM 0 H TYR A 10 1.418 -3.246 1.671 1.00 1.00 H new ATOM 0 HA TYR A 10 3.434 -1.927 3.307 1.00 1.00 H new ATOM 0 HB2 TYR A 10 2.840 -4.759 2.392 1.00 1.00 H new ATOM 0 HB3 TYR A 10 4.418 -4.381 3.052 1.00 1.00 H new ATOM 0 HD1 TYR A 10 0.802 -3.635 3.834 1.00 1.00 H new ATOM 0 HD2 TYR A 10 4.687 -4.660 5.355 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -0.129 -3.764 6.133 1.00 1.00 H new ATOM 0 HE2 TYR A 10 3.755 -4.786 7.650 1.00 1.00 H new ATOM 0 HH TYR A 10 1.946 -4.597 8.944 1.00 1.00 H new ATOM 138 N ASP A 11 3.907 -2.650 0.171 1.00 1.00 N ATOM 139 CA ASP A 11 4.811 -2.495 -0.962 1.00 1.00 C ATOM 140 C ASP A 11 4.806 -1.052 -1.467 1.00 1.00 C ATOM 141 O ASP A 11 5.811 -0.565 -1.988 1.00 1.00 O ATOM 142 CB ASP A 11 4.376 -3.440 -2.094 1.00 1.00 C ATOM 143 CG ASP A 11 5.204 -4.719 -2.102 1.00 1.00 C ATOM 144 OD1 ASP A 11 6.146 -4.817 -1.338 1.00 1.00 O ATOM 145 OD2 ASP A 11 4.889 -5.587 -2.889 1.00 1.00 O ATOM 0 H ASP A 11 2.960 -2.933 -0.080 1.00 1.00 H new ATOM 0 HA ASP A 11 5.822 -2.744 -0.639 1.00 1.00 H new ATOM 0 HB2 ASP A 11 3.321 -3.689 -1.977 1.00 1.00 H new ATOM 0 HB3 ASP A 11 4.479 -2.932 -3.053 1.00 1.00 H new ATOM 150 N HIS A 12 3.668 -0.386 -1.322 1.00 1.00 N ATOM 151 CA HIS A 12 3.526 0.995 -1.787 1.00 1.00 C ATOM 152 C HIS A 12 3.245 1.966 -0.632 1.00 1.00 C ATOM 153 O HIS A 12 2.172 2.574 -0.556 1.00 1.00 O ATOM 154 CB HIS A 12 2.396 1.059 -2.820 1.00 1.00 C ATOM 155 CG HIS A 12 2.711 0.136 -3.961 1.00 1.00 C ATOM 156 ND1 HIS A 12 3.266 0.590 -5.144 1.00 1.00 N ATOM 157 CD2 HIS A 12 2.563 -1.219 -4.112 1.00 1.00 C ATOM 158 CE1 HIS A 12 3.433 -0.472 -5.950 1.00 1.00 C ATOM 159 NE2 HIS A 12 3.020 -1.602 -5.371 1.00 1.00 N ATOM 0 H HIS A 12 2.830 -0.774 -0.888 1.00 1.00 H new ATOM 0 HA HIS A 12 4.468 1.303 -2.240 1.00 1.00 H new ATOM 0 HB2 HIS A 12 1.450 0.775 -2.359 1.00 1.00 H new ATOM 0 HB3 HIS A 12 2.279 2.079 -3.185 1.00 1.00 H new ATOM 0 HD2 HIS A 12 2.154 -1.887 -3.368 1.00 1.00 H new ATOM 0 HE1 HIS A 12 3.850 -0.418 -6.945 1.00 1.00 H new ATOM 0 HE2 HIS A 12 3.036 -2.543 -5.765 1.00 1.00 H new ATOM 167 N PRO A 13 4.194 2.143 0.252 1.00 1.00 N ATOM 168 CA PRO A 13 4.045 3.080 1.406 1.00 1.00 C ATOM 169 C PRO A 13 3.900 4.530 0.940 1.00 1.00 C ATOM 170 O PRO A 13 3.276 5.346 1.611 1.00 1.00 O ATOM 171 CB PRO A 13 5.335 2.886 2.213 1.00 1.00 C ATOM 172 CG PRO A 13 6.318 2.284 1.264 1.00 1.00 C ATOM 173 CD PRO A 13 5.508 1.480 0.248 1.00 1.00 C ATOM 0 HA PRO A 13 3.148 2.874 1.990 1.00 1.00 H new ATOM 0 HB2 PRO A 13 5.699 3.836 2.604 1.00 1.00 H new ATOM 0 HB3 PRO A 13 5.167 2.233 3.069 1.00 1.00 H new ATOM 0 HG2 PRO A 13 6.902 3.059 0.768 1.00 1.00 H new ATOM 0 HG3 PRO A 13 7.023 1.642 1.792 1.00 1.00 H new ATOM 0 HD2 PRO A 13 5.967 1.505 -0.740 1.00 1.00 H new ATOM 0 HD3 PRO A 13 5.429 0.432 0.537 1.00 1.00 H new ATOM 181 N GLU A 14 4.480 4.830 -0.220 1.00 1.00 N ATOM 182 CA GLU A 14 4.413 6.178 -0.783 1.00 1.00 C ATOM 183 C GLU A 14 2.978 6.535 -1.174 1.00 1.00 C ATOM 184 O GLU A 14 2.529 7.661 -0.958 1.00 1.00 O ATOM 185 CB GLU A 14 5.319 6.273 -2.017 1.00 1.00 C ATOM 186 CG GLU A 14 5.122 7.640 -2.692 1.00 1.00 C ATOM 187 CD GLU A 14 6.230 7.911 -3.699 1.00 1.00 C ATOM 188 OE1 GLU A 14 7.353 7.529 -3.438 1.00 1.00 O ATOM 189 OE2 GLU A 14 5.941 8.509 -4.714 1.00 1.00 O ATOM 0 H GLU A 14 5.000 4.161 -0.787 1.00 1.00 H new ATOM 0 HA GLU A 14 4.752 6.883 -0.024 1.00 1.00 H new ATOM 0 HB2 GLU A 14 6.362 6.146 -1.727 1.00 1.00 H new ATOM 0 HB3 GLU A 14 5.083 5.472 -2.717 1.00 1.00 H new ATOM 0 HG2 GLU A 14 4.154 7.667 -3.193 1.00 1.00 H new ATOM 0 HG3 GLU A 14 5.111 8.425 -1.936 1.00 1.00 H new ATOM 196 N ILE A 15 2.264 5.575 -1.754 1.00 1.00 N ATOM 197 CA ILE A 15 0.883 5.815 -2.173 1.00 1.00 C ATOM 198 C ILE A 15 -0.068 5.685 -0.984 1.00 1.00 C ATOM 199 O ILE A 15 -0.929 6.537 -0.775 1.00 1.00 O ATOM 200 CB ILE A 15 0.480 4.842 -3.302 1.00 1.00 C ATOM 201 CG1 ILE A 15 -0.130 3.556 -2.727 1.00 1.00 C ATOM 202 CG2 ILE A 15 1.710 4.472 -4.139 1.00 1.00 C ATOM 203 CD1 ILE A 15 -0.555 2.633 -3.872 1.00 1.00 C ATOM 0 H ILE A 15 2.611 4.635 -1.944 1.00 1.00 H new ATOM 0 HA ILE A 15 0.813 6.832 -2.558 1.00 1.00 H new ATOM 0 HB ILE A 15 -0.261 5.342 -3.925 1.00 1.00 H new ATOM 0 HG12 ILE A 15 0.595 3.051 -2.089 1.00 1.00 H new ATOM 0 HG13 ILE A 15 -0.990 3.797 -2.102 1.00 1.00 H new ATOM 0 HG21 ILE A 15 1.417 3.785 -4.933 1.00 1.00 H new ATOM 0 HG22 ILE A 15 2.136 5.374 -4.578 1.00 1.00 H new ATOM 0 HG23 ILE A 15 2.453 3.993 -3.502 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -0.988 1.720 -3.462 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -1.295 3.139 -4.492 1.00 1.00 H new ATOM 0 HD13 ILE A 15 0.315 2.381 -4.478 1.00 1.00 H new ATOM 215 N CYS A 16 0.087 4.616 -0.211 1.00 1.00 N ATOM 216 CA CYS A 16 -0.770 4.392 0.951 1.00 1.00 C ATOM 217 C CYS A 16 -0.136 4.955 2.223 1.00 1.00 C ATOM 218 O CYS A 16 -0.434 4.499 3.325 1.00 1.00 O ATOM 219 CB CYS A 16 -1.016 2.898 1.118 1.00 1.00 C ATOM 220 SG CYS A 16 -2.081 2.316 -0.228 1.00 1.00 S ATOM 0 H CYS A 16 0.792 3.895 -0.365 1.00 1.00 H new ATOM 0 HA CYS A 16 -1.715 4.909 0.786 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -0.069 2.358 1.108 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -1.486 2.700 2.081 1.00 1.00 H new