USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 107 hydrogens (2 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 1 CYS N :NH3+ -106:sc= 0.0571 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.762 K(o=-0.76,f=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -7.81! C(o=-7.8!,f=-7!) USER MOD Single : A 13 SER OG : rot 151:sc= 0.324 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.576 8.585 -2.783 1.00 0.00 N ATOM 2 CA CYS A 1 1.809 7.154 -3.135 1.00 0.00 C ATOM 3 C CYS A 1 0.474 6.416 -3.265 1.00 0.00 C ATOM 4 O CYS A 1 -0.583 7.017 -3.247 1.00 0.00 O ATOM 5 CB CYS A 1 2.624 6.589 -1.971 1.00 0.00 C ATOM 6 SG CYS A 1 4.378 6.950 -2.237 1.00 0.00 S ATOM 0 H1 CYS A 1 1.756 9.181 -3.616 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.591 8.710 -2.474 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.218 8.862 -2.014 1.00 0.00 H new ATOM 0 HA CYS A 1 2.326 7.042 -4.088 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.289 7.028 -1.031 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.470 5.513 -1.893 1.00 0.00 H new ATOM 11 N CYS A 2 0.511 5.117 -3.399 1.00 0.00 N ATOM 12 CA CYS A 2 -0.758 4.347 -3.531 1.00 0.00 C ATOM 13 C CYS A 2 -1.598 4.493 -2.260 1.00 0.00 C ATOM 14 O CYS A 2 -1.228 5.190 -1.337 1.00 0.00 O ATOM 15 CB CYS A 2 -0.325 2.891 -3.727 1.00 0.00 C ATOM 16 SG CYS A 2 0.825 2.414 -2.415 1.00 0.00 S ATOM 0 H CYS A 2 1.364 4.558 -3.423 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.371 4.702 -4.360 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.197 2.237 -3.714 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.149 2.771 -4.701 1.00 0.00 H new ATOM 21 N ASN A 3 -2.726 3.842 -2.208 1.00 0.00 N ATOM 22 CA ASN A 3 -3.592 3.945 -0.999 1.00 0.00 C ATOM 23 C ASN A 3 -3.282 2.803 -0.027 1.00 0.00 C ATOM 24 O ASN A 3 -3.289 1.645 -0.394 1.00 0.00 O ATOM 25 CB ASN A 3 -5.022 3.830 -1.526 1.00 0.00 C ATOM 26 CG ASN A 3 -5.919 4.826 -0.791 1.00 0.00 C ATOM 27 OD1 ASN A 3 -6.189 5.900 -1.289 1.00 0.00 O ATOM 28 ND2 ASN A 3 -6.395 4.513 0.383 1.00 0.00 N ATOM 0 H ASN A 3 -3.087 3.243 -2.950 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.433 4.876 -0.454 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -5.043 4.028 -2.598 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.393 2.815 -1.382 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -6.994 5.171 0.882 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -6.168 3.611 0.801 1.00 0.00 H new ATOM 35 N CYS A 4 -3.015 3.122 1.210 1.00 0.00 N ATOM 36 CA CYS A 4 -2.707 2.055 2.207 1.00 0.00 C ATOM 37 C CYS A 4 -3.890 1.091 2.333 1.00 0.00 C ATOM 38 O CYS A 4 -3.722 -0.083 2.593 1.00 0.00 O ATOM 39 CB CYS A 4 -2.480 2.799 3.523 1.00 0.00 C ATOM 40 SG CYS A 4 -0.775 3.404 3.588 1.00 0.00 S ATOM 0 H CYS A 4 -2.997 4.075 1.574 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.841 1.458 1.920 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.177 3.633 3.606 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.674 2.136 4.366 1.00 0.00 H new ATOM 45 N SER A 5 -5.086 1.581 2.151 1.00 0.00 N ATOM 46 CA SER A 5 -6.283 0.697 2.260 1.00 0.00 C ATOM 47 C SER A 5 -6.034 -0.633 1.543 1.00 0.00 C ATOM 48 O SER A 5 -6.415 -1.685 2.017 1.00 0.00 O ATOM 49 CB SER A 5 -7.409 1.469 1.576 1.00 0.00 C ATOM 50 OG SER A 5 -8.506 0.595 1.346 1.00 0.00 O ATOM 0 H SER A 5 -5.287 2.557 1.931 1.00 0.00 H new ATOM 0 HA SER A 5 -6.521 0.457 3.296 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.721 2.307 2.199 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.058 1.887 0.632 1.00 0.00 H new ATOM 0 HG SER A 5 -9.231 1.088 0.908 1.00 0.00 H new ATOM 56 N SER A 6 -5.404 -0.594 0.402 1.00 0.00 N ATOM 57 CA SER A 6 -5.138 -1.856 -0.346 1.00 0.00 C ATOM 58 C SER A 6 -3.831 -2.494 0.124 1.00 0.00 C ATOM 59 O SER A 6 -2.761 -1.944 -0.050 1.00 0.00 O ATOM 60 CB SER A 6 -5.025 -1.432 -1.808 1.00 0.00 C ATOM 61 OG SER A 6 -6.207 -1.814 -2.501 1.00 0.00 O ATOM 0 H SER A 6 -5.062 0.256 -0.045 1.00 0.00 H new ATOM 0 HA SER A 6 -5.923 -2.596 -0.191 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.882 -0.353 -1.876 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.153 -1.898 -2.268 1.00 0.00 H new ATOM 0 HG SER A 6 -6.138 -1.542 -3.440 1.00 0.00 H new ATOM 67 N LYS A 7 -3.906 -3.657 0.710 1.00 0.00 N ATOM 68 CA LYS A 7 -2.664 -4.334 1.180 1.00 0.00 C ATOM 69 C LYS A 7 -1.591 -4.238 0.095 1.00 0.00 C ATOM 70 O LYS A 7 -0.420 -4.079 0.377 1.00 0.00 O ATOM 71 CB LYS A 7 -3.069 -5.789 1.412 1.00 0.00 C ATOM 72 CG LYS A 7 -3.448 -5.985 2.882 1.00 0.00 C ATOM 73 CD LYS A 7 -4.933 -6.340 2.987 1.00 0.00 C ATOM 74 CE LYS A 7 -5.416 -6.102 4.419 1.00 0.00 C ATOM 75 NZ LYS A 7 -6.102 -7.365 4.808 1.00 0.00 N ATOM 0 H LYS A 7 -4.772 -4.167 0.884 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.254 -3.884 2.084 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.911 -6.050 0.770 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.247 -6.453 1.146 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.842 -6.778 3.321 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.241 -5.076 3.446 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.513 -5.733 2.291 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.089 -7.382 2.708 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.582 -5.884 5.086 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.096 -5.251 4.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.462 -7.280 5.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.895 -7.543 4.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.429 -8.156 4.756 1.00 0.00 H new ATOM 89 N TRP A 8 -1.986 -4.320 -1.146 1.00 0.00 N ATOM 90 CA TRP A 8 -0.992 -4.219 -2.251 1.00 0.00 C ATOM 91 C TRP A 8 -0.169 -2.945 -2.079 1.00 0.00 C ATOM 92 O TRP A 8 1.044 -2.965 -2.112 1.00 0.00 O ATOM 93 CB TRP A 8 -1.831 -4.153 -3.528 1.00 0.00 C ATOM 94 CG TRP A 8 -0.960 -3.767 -4.680 1.00 0.00 C ATOM 95 CD1 TRP A 8 -0.344 -4.637 -5.513 1.00 0.00 C ATOM 96 CD2 TRP A 8 -0.599 -2.433 -5.142 1.00 0.00 C ATOM 97 NE1 TRP A 8 0.372 -3.922 -6.456 1.00 0.00 N ATOM 98 CE2 TRP A 8 0.246 -2.560 -6.269 1.00 0.00 C ATOM 99 CE3 TRP A 8 -0.920 -1.138 -4.696 1.00 0.00 C ATOM 100 CZ2 TRP A 8 0.755 -1.443 -6.933 1.00 0.00 C ATOM 101 CZ3 TRP A 8 -0.409 -0.011 -5.362 1.00 0.00 C ATOM 102 CH2 TRP A 8 0.426 -0.163 -6.477 1.00 0.00 C ATOM 0 H TRP A 8 -2.953 -4.452 -1.442 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.293 -5.055 -2.271 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.297 -5.119 -3.719 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.637 -3.428 -3.409 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.402 -5.714 -5.452 1.00 0.00 H new ATOM 0 HE1 TRP A 8 0.925 -4.349 -7.199 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.562 -1.009 -3.837 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.398 -1.566 -7.792 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -0.662 0.979 -5.012 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.815 0.708 -6.984 1.00 0.00 H new ATOM 113 N CYS A 9 -0.823 -1.835 -1.880 1.00 0.00 N ATOM 114 CA CYS A 9 -0.082 -0.558 -1.685 1.00 0.00 C ATOM 115 C CYS A 9 0.974 -0.745 -0.598 1.00 0.00 C ATOM 116 O CYS A 9 2.133 -0.433 -0.776 1.00 0.00 O ATOM 117 CB CYS A 9 -1.144 0.440 -1.227 1.00 0.00 C ATOM 118 SG CYS A 9 -0.364 2.024 -0.828 1.00 0.00 S ATOM 0 H CYS A 9 -1.839 -1.757 -1.844 1.00 0.00 H new ATOM 0 HA CYS A 9 0.431 -0.224 -2.587 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.889 0.578 -2.011 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.668 0.052 -0.354 1.00 0.00 H new ATOM 123 N ARG A 10 0.570 -1.254 0.529 1.00 0.00 N ATOM 124 CA ARG A 10 1.532 -1.470 1.644 1.00 0.00 C ATOM 125 C ARG A 10 2.553 -2.549 1.275 1.00 0.00 C ATOM 126 O ARG A 10 3.690 -2.510 1.701 1.00 0.00 O ATOM 127 CB ARG A 10 0.665 -1.935 2.811 1.00 0.00 C ATOM 128 CG ARG A 10 0.004 -0.724 3.471 1.00 0.00 C ATOM 129 CD ARG A 10 -0.915 -1.194 4.601 1.00 0.00 C ATOM 130 NE ARG A 10 -2.148 -1.672 3.917 1.00 0.00 N ATOM 131 CZ ARG A 10 -2.995 -2.438 4.551 1.00 0.00 C ATOM 132 NH1 ARG A 10 -2.764 -2.794 5.786 1.00 0.00 N ATOM 133 NH2 ARG A 10 -4.077 -2.852 3.949 1.00 0.00 N ATOM 0 H ARG A 10 -0.391 -1.532 0.728 1.00 0.00 H new ATOM 0 HA ARG A 10 2.101 -0.571 1.879 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.096 -2.630 2.458 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.274 -2.472 3.539 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.766 -0.050 3.864 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.568 -0.162 2.733 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.451 -1.991 5.182 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.137 -0.382 5.294 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.332 -1.401 2.951 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.919 -2.474 6.260 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.428 -3.392 6.277 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.261 -2.577 2.984 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.739 -3.450 4.444 1.00 0.00 H new ATOM 147 N ASP A 11 2.157 -3.515 0.493 1.00 0.00 N ATOM 148 CA ASP A 11 3.111 -4.597 0.111 1.00 0.00 C ATOM 149 C ASP A 11 3.952 -4.172 -1.096 1.00 0.00 C ATOM 150 O ASP A 11 5.167 -4.200 -1.059 1.00 0.00 O ATOM 151 CB ASP A 11 2.228 -5.795 -0.245 1.00 0.00 C ATOM 152 CG ASP A 11 2.477 -6.932 0.749 1.00 0.00 C ATOM 153 OD1 ASP A 11 3.198 -6.710 1.710 1.00 0.00 O ATOM 154 OD2 ASP A 11 1.943 -8.007 0.534 1.00 0.00 O ATOM 0 H ASP A 11 1.219 -3.603 0.103 1.00 0.00 H new ATOM 0 HA ASP A 11 3.811 -4.828 0.914 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.178 -5.504 -0.224 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.446 -6.131 -1.259 1.00 0.00 H new ATOM 159 N HIS A 12 3.317 -3.781 -2.166 1.00 0.00 N ATOM 160 CA HIS A 12 4.081 -3.356 -3.376 1.00 0.00 C ATOM 161 C HIS A 12 4.855 -2.067 -3.090 1.00 0.00 C ATOM 162 O HIS A 12 5.976 -1.897 -3.524 1.00 0.00 O ATOM 163 CB HIS A 12 3.021 -3.118 -4.452 1.00 0.00 C ATOM 164 CG HIS A 12 2.786 -4.392 -5.215 1.00 0.00 C ATOM 165 ND1 HIS A 12 3.070 -4.506 -6.567 1.00 0.00 N ATOM 166 CD2 HIS A 12 2.294 -5.614 -4.830 1.00 0.00 C ATOM 167 CE1 HIS A 12 2.750 -5.758 -6.943 1.00 0.00 C ATOM 168 NE2 HIS A 12 2.273 -6.476 -5.924 1.00 0.00 N ATOM 0 H HIS A 12 2.302 -3.737 -2.256 1.00 0.00 H new ATOM 0 HA HIS A 12 4.813 -4.103 -3.684 1.00 0.00 H new ATOM 0 HB2 HIS A 12 2.092 -2.780 -3.994 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.347 -2.330 -5.131 1.00 0.00 H new ATOM 0 HD2 HIS A 12 1.972 -5.869 -3.831 1.00 0.00 H new ATOM 0 HE1 HIS A 12 2.865 -6.136 -7.948 1.00 0.00 H new ATOM 0 HE2 HIS A 12 1.960 -7.447 -5.942 1.00 0.00 H new ATOM 176 N SER A 13 4.266 -1.158 -2.362 1.00 0.00 N ATOM 177 CA SER A 13 4.973 0.116 -2.053 1.00 0.00 C ATOM 178 C SER A 13 5.353 0.163 -0.571 1.00 0.00 C ATOM 179 O SER A 13 5.233 -0.814 0.142 1.00 0.00 O ATOM 180 CB SER A 13 3.972 1.220 -2.389 1.00 0.00 C ATOM 181 OG SER A 13 3.546 1.071 -3.737 1.00 0.00 O ATOM 0 H SER A 13 3.329 -1.242 -1.969 1.00 0.00 H new ATOM 0 HA SER A 13 5.898 0.223 -2.620 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.116 1.168 -1.717 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.430 2.199 -2.246 1.00 0.00 H new ATOM 0 HG SER A 13 2.633 1.413 -3.831 1.00 0.00 H new ATOM 187 N ARG A 14 5.809 1.291 -0.103 1.00 0.00 N ATOM 188 CA ARG A 14 6.198 1.400 1.332 1.00 0.00 C ATOM 189 C ARG A 14 5.914 2.812 1.848 1.00 0.00 C ATOM 190 O ARG A 14 6.489 3.256 2.822 1.00 0.00 O ATOM 191 CB ARG A 14 7.699 1.102 1.366 1.00 0.00 C ATOM 192 CG ARG A 14 8.424 1.961 0.326 1.00 0.00 C ATOM 193 CD ARG A 14 9.089 3.151 1.019 1.00 0.00 C ATOM 194 NE ARG A 14 8.811 4.313 0.129 1.00 0.00 N ATOM 195 CZ ARG A 14 9.391 4.397 -1.040 1.00 0.00 C ATOM 196 NH1 ARG A 14 10.218 3.466 -1.432 1.00 0.00 N ATOM 197 NH2 ARG A 14 9.142 5.415 -1.818 1.00 0.00 N ATOM 0 H ARG A 14 5.929 2.143 -0.651 1.00 0.00 H new ATOM 0 HA ARG A 14 5.637 0.712 1.965 1.00 0.00 H new ATOM 0 HB2 ARG A 14 8.097 1.306 2.360 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.874 0.045 1.163 1.00 0.00 H new ATOM 0 HG2 ARG A 14 9.173 1.365 -0.195 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.718 2.313 -0.426 1.00 0.00 H new ATOM 0 HD2 ARG A 14 8.678 3.309 2.016 1.00 0.00 H new ATOM 0 HD3 ARG A 14 10.161 2.991 1.138 1.00 0.00 H new ATOM 0 HE ARG A 14 8.167 5.044 0.432 1.00 0.00 H new ATOM 0 HH11 ARG A 14 10.414 2.669 -0.826 1.00 0.00 H new ATOM 0 HH12 ARG A 14 10.668 3.535 -2.345 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.496 6.143 -1.514 1.00 0.00 H new ATOM 0 HH22 ARG A 14 9.593 5.482 -2.730 1.00 0.00 H new ATOM 211 N CYS A 15 5.029 3.519 1.201 1.00 0.00 N ATOM 212 CA CYS A 15 4.704 4.902 1.653 1.00 0.00 C ATOM 213 C CYS A 15 3.720 4.857 2.825 1.00 0.00 C ATOM 214 O CYS A 15 3.263 5.874 3.305 1.00 0.00 O ATOM 215 CB CYS A 15 4.064 5.577 0.440 1.00 0.00 C ATOM 216 SG CYS A 15 5.328 5.867 -0.822 1.00 0.00 S ATOM 0 H CYS A 15 4.517 3.199 0.379 1.00 0.00 H new ATOM 0 HA CYS A 15 5.586 5.441 1.999 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.270 4.949 0.037 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.605 6.521 0.735 1.00 0.00 H new ATOM 221 N CYS A 16 3.391 3.682 3.289 1.00 0.00 N ATOM 222 CA CYS A 16 2.437 3.570 4.429 1.00 0.00 C ATOM 223 C CYS A 16 3.173 3.771 5.756 1.00 0.00 C ATOM 224 O CYS A 16 2.771 4.569 6.578 1.00 0.00 O ATOM 225 CB CYS A 16 1.874 2.152 4.338 1.00 0.00 C ATOM 226 SG CYS A 16 0.146 2.152 4.878 1.00 0.00 S ATOM 0 H CYS A 16 3.742 2.795 2.928 1.00 0.00 H new ATOM 0 HA CYS A 16 1.651 4.324 4.384 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.946 1.786 3.314 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.460 1.476 4.960 1.00 0.00 H new HETATM 231 N NH2 A 17 4.249 3.072 6.002 1.00 0.00 N TER 234 NH2 A 17