USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 91 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 9 CYS SG : rot 180:sc= -0.691 USER MOD Set 1.2: A 13 HIS : no HE2:sc= -0.491 K(o=-1.2,f=-3.5!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.0629 K(o=-0.063,f=-2.4!) USER MOD Single : A 11 THR OG1 : rot 138:sc= 1.21 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0.26) USER MOD ----------------------------------------------------------------- ATOM 35 N CYS A 4 17.198 19.144 17.679 1.00 0.00 N ATOM 36 CA CYS A 4 16.938 18.578 18.966 1.00 0.00 C ATOM 37 C CYS A 4 15.459 18.492 19.118 1.00 0.00 C ATOM 38 O CYS A 4 14.800 19.316 19.750 1.00 0.00 O ATOM 39 CB CYS A 4 17.563 19.360 20.134 1.00 0.00 C ATOM 40 SG CYS A 4 17.751 21.157 19.957 1.00 0.00 S ATOM 0 HA CYS A 4 17.408 17.596 19.011 1.00 0.00 H new ATOM 0 HB2 CYS A 4 16.958 19.174 21.021 1.00 0.00 H new ATOM 0 HB3 CYS A 4 18.550 18.939 20.327 1.00 0.00 H new ATOM 45 N SER A 5 14.893 17.449 18.484 1.00 0.00 N ATOM 46 CA SER A 5 13.491 17.231 18.299 1.00 0.00 C ATOM 47 C SER A 5 13.282 15.869 17.732 1.00 0.00 C ATOM 48 O SER A 5 12.730 15.000 18.403 1.00 0.00 O ATOM 49 CB SER A 5 12.798 18.313 17.453 1.00 0.00 C ATOM 50 OG SER A 5 13.440 18.573 16.214 1.00 0.00 O ATOM 0 H SER A 5 15.456 16.705 18.072 1.00 0.00 H new ATOM 0 HA SER A 5 13.016 17.302 19.277 1.00 0.00 H new ATOM 0 HB2 SER A 5 11.770 18.007 17.261 1.00 0.00 H new ATOM 0 HB3 SER A 5 12.753 19.237 18.029 1.00 0.00 H new ATOM 0 HG SER A 5 12.947 19.267 15.729 1.00 0.00 H new ATOM 56 N ASN A 6 13.743 15.595 16.499 1.00 0.00 N ATOM 57 CA ASN A 6 13.587 14.331 15.850 1.00 0.00 C ATOM 58 C ASN A 6 14.750 13.471 16.205 1.00 0.00 C ATOM 59 O ASN A 6 15.863 13.989 16.135 1.00 0.00 O ATOM 60 CB ASN A 6 13.504 14.451 14.318 1.00 0.00 C ATOM 61 CG ASN A 6 13.197 13.104 13.678 1.00 0.00 C ATOM 62 OD1 ASN A 6 14.126 12.378 13.330 1.00 0.00 O ATOM 63 ND2 ASN A 6 11.895 12.738 13.538 1.00 0.00 N ATOM 0 H ASN A 6 14.243 16.280 15.933 1.00 0.00 H new ATOM 0 HA ASN A 6 12.647 13.898 16.191 1.00 0.00 H new ATOM 0 HB2 ASN A 6 12.731 15.170 14.048 1.00 0.00 H new ATOM 0 HB3 ASN A 6 14.447 14.836 13.929 1.00 0.00 H new ATOM 0 HD21 ASN A 6 11.661 11.832 13.132 1.00 0.00 H new ATOM 0 HD22 ASN A 6 11.153 13.369 13.839 1.00 0.00 H new ATOM 70 N PRO A 7 14.675 12.230 16.585 1.00 0.00 N ATOM 71 CA PRO A 7 15.824 11.490 17.017 1.00 0.00 C ATOM 72 C PRO A 7 16.707 10.967 15.936 1.00 0.00 C ATOM 73 O PRO A 7 17.487 10.052 16.196 1.00 0.00 O ATOM 74 CB PRO A 7 15.234 10.341 17.833 1.00 0.00 C ATOM 75 CG PRO A 7 13.910 10.042 17.113 1.00 0.00 C ATOM 76 CD PRO A 7 13.449 11.462 16.746 1.00 0.00 C ATOM 0 HA PRO A 7 16.493 12.149 17.570 1.00 0.00 H new ATOM 0 HB2 PRO A 7 15.893 9.473 17.841 1.00 0.00 H new ATOM 0 HB3 PRO A 7 15.071 10.627 18.872 1.00 0.00 H new ATOM 0 HG2 PRO A 7 14.052 9.414 16.233 1.00 0.00 H new ATOM 0 HG3 PRO A 7 13.196 9.530 17.758 1.00 0.00 H new ATOM 0 HD2 PRO A 7 12.861 11.461 15.828 1.00 0.00 H new ATOM 0 HD3 PRO A 7 12.818 11.886 17.527 1.00 0.00 H new ATOM 84 N ALA A 8 16.680 11.507 14.705 1.00 0.00 N ATOM 85 CA ALA A 8 17.569 11.135 13.650 1.00 0.00 C ATOM 86 C ALA A 8 18.436 12.251 13.180 1.00 0.00 C ATOM 87 O ALA A 8 19.616 12.027 12.912 1.00 0.00 O ATOM 88 CB ALA A 8 16.835 10.444 12.487 1.00 0.00 C ATOM 0 H ALA A 8 16.014 12.230 14.435 1.00 0.00 H new ATOM 0 HA ALA A 8 18.246 10.401 14.086 1.00 0.00 H new ATOM 0 HB1 ALA A 8 17.552 10.180 11.710 1.00 0.00 H new ATOM 0 HB2 ALA A 8 16.346 9.541 12.851 1.00 0.00 H new ATOM 0 HB3 ALA A 8 16.087 11.121 12.075 1.00 0.00 H new ATOM 94 N CYS A 9 17.955 13.503 13.087 1.00 0.00 N ATOM 95 CA CYS A 9 18.766 14.606 12.672 1.00 0.00 C ATOM 96 C CYS A 9 19.657 15.032 13.788 1.00 0.00 C ATOM 97 O CYS A 9 20.795 15.458 13.609 1.00 0.00 O ATOM 98 CB CYS A 9 17.981 15.790 12.081 1.00 0.00 C ATOM 99 SG CYS A 9 19.000 17.232 11.654 1.00 0.00 S ATOM 0 H CYS A 9 16.990 13.754 13.303 1.00 0.00 H new ATOM 0 HA CYS A 9 19.373 14.246 11.842 1.00 0.00 H new ATOM 0 HB2 CYS A 9 17.458 15.452 11.186 1.00 0.00 H new ATOM 0 HB3 CYS A 9 17.220 16.098 12.797 1.00 0.00 H new ATOM 0 HG CYS A 9 18.243 18.169 11.165 1.00 0.00 H new ATOM 104 N ARG A 10 19.158 14.887 15.030 1.00 0.00 N ATOM 105 CA ARG A 10 19.844 15.179 16.250 1.00 0.00 C ATOM 106 C ARG A 10 21.045 14.305 16.380 1.00 0.00 C ATOM 107 O ARG A 10 22.175 14.778 16.485 1.00 0.00 O ATOM 108 CB ARG A 10 18.977 14.803 17.464 1.00 0.00 C ATOM 109 CG ARG A 10 19.484 15.289 18.824 1.00 0.00 C ATOM 110 CD ARG A 10 18.743 14.567 19.952 1.00 0.00 C ATOM 111 NE ARG A 10 19.401 14.920 21.242 1.00 0.00 N ATOM 112 CZ ARG A 10 19.262 14.128 22.344 1.00 0.00 C ATOM 113 NH1 ARG A 10 18.943 12.803 22.265 1.00 0.00 N ATOM 114 NH2 ARG A 10 19.396 14.674 23.588 1.00 0.00 N ATOM 0 H ARG A 10 18.211 14.542 15.190 1.00 0.00 H new ATOM 0 HA ARG A 10 20.088 16.241 16.226 1.00 0.00 H new ATOM 0 HB2 ARG A 10 17.975 15.202 17.308 1.00 0.00 H new ATOM 0 HB3 ARG A 10 18.886 13.717 17.499 1.00 0.00 H new ATOM 0 HG2 ARG A 10 20.555 15.107 18.907 1.00 0.00 H new ATOM 0 HG3 ARG A 10 19.336 16.365 18.912 1.00 0.00 H new ATOM 0 HD2 ARG A 10 17.694 14.862 19.967 1.00 0.00 H new ATOM 0 HD3 ARG A 10 18.769 13.489 19.795 1.00 0.00 H new ATOM 0 HE ARG A 10 19.965 15.768 21.302 1.00 0.00 H new ATOM 0 HH11 ARG A 10 18.798 12.367 21.354 1.00 0.00 H new ATOM 0 HH12 ARG A 10 18.849 12.249 23.117 1.00 0.00 H new ATOM 0 HH21 ARG A 10 19.599 15.668 23.689 1.00 0.00 H new ATOM 0 HH22 ARG A 10 19.293 14.087 24.416 1.00 0.00 H new ATOM 128 N THR A 11 20.827 12.981 16.288 1.00 0.00 N ATOM 129 CA THR A 11 21.733 11.899 16.513 1.00 0.00 C ATOM 130 C THR A 11 22.822 11.819 15.499 1.00 0.00 C ATOM 131 O THR A 11 23.744 11.013 15.599 1.00 0.00 O ATOM 132 CB THR A 11 20.926 10.636 16.569 1.00 0.00 C ATOM 133 OG1 THR A 11 19.805 10.838 17.416 1.00 0.00 O ATOM 134 CG2 THR A 11 21.698 9.455 17.183 1.00 0.00 C ATOM 0 H THR A 11 19.905 12.633 16.024 1.00 0.00 H new ATOM 0 HA THR A 11 22.253 12.062 17.457 1.00 0.00 H new ATOM 0 HB THR A 11 20.657 10.403 15.539 1.00 0.00 H new ATOM 0 HG1 THR A 11 19.010 10.435 17.008 1.00 0.00 H new ATOM 0 HG21 THR A 11 21.061 8.571 17.196 1.00 0.00 H new ATOM 0 HG22 THR A 11 22.588 9.253 16.587 1.00 0.00 H new ATOM 0 HG23 THR A 11 21.993 9.704 18.202 1.00 0.00 H new ATOM 142 N ASN A 12 22.788 12.716 14.496 1.00 0.00 N ATOM 143 CA ASN A 12 23.758 12.814 13.448 1.00 0.00 C ATOM 144 C ASN A 12 24.612 14.026 13.592 1.00 0.00 C ATOM 145 O ASN A 12 25.728 14.060 13.076 1.00 0.00 O ATOM 146 CB ASN A 12 23.142 12.699 12.044 1.00 0.00 C ATOM 147 CG ASN A 12 23.963 11.713 11.228 1.00 0.00 C ATOM 148 OD1 ASN A 12 25.187 11.805 11.145 1.00 0.00 O ATOM 149 ND2 ASN A 12 23.286 10.712 10.602 1.00 0.00 N ATOM 0 H ASN A 12 22.044 13.409 14.412 1.00 0.00 H new ATOM 0 HA ASN A 12 24.411 11.948 13.557 1.00 0.00 H new ATOM 0 HB2 ASN A 12 22.107 12.363 12.112 1.00 0.00 H new ATOM 0 HB3 ASN A 12 23.129 13.674 11.556 1.00 0.00 H new ATOM 0 HD21 ASN A 12 23.794 10.020 10.051 1.00 0.00 H new ATOM 0 HD22 ASN A 12 22.271 10.654 10.684 1.00 0.00 H new ATOM 156 N HIS A 13 24.199 15.081 14.319 1.00 0.00 N ATOM 157 CA HIS A 13 25.110 16.088 14.763 1.00 0.00 C ATOM 158 C HIS A 13 24.726 16.544 16.128 1.00 0.00 C ATOM 159 O HIS A 13 24.206 17.656 16.198 1.00 0.00 O ATOM 160 CB HIS A 13 25.154 17.279 13.791 1.00 0.00 C ATOM 161 CG HIS A 13 23.815 17.636 13.219 1.00 0.00 C ATOM 162 ND1 HIS A 13 22.745 18.020 13.986 1.00 0.00 N ATOM 163 CD2 HIS A 13 23.415 17.682 11.920 1.00 0.00 C ATOM 164 CE1 HIS A 13 21.729 18.267 13.182 1.00 0.00 C ATOM 165 NE2 HIS A 13 22.107 18.090 11.929 1.00 0.00 N ATOM 0 H HIS A 13 23.231 15.236 14.599 1.00 0.00 H new ATOM 0 HA HIS A 13 26.110 15.655 14.793 1.00 0.00 H new ATOM 0 HB2 HIS A 13 25.561 18.147 14.311 1.00 0.00 H new ATOM 0 HB3 HIS A 13 25.838 17.046 12.975 1.00 0.00 H new ATOM 0 HD1 HIS A 13 22.736 18.101 15.003 1.00 0.00 H new ATOM 0 HD2 HIS A 13 24.011 17.444 11.052 1.00 0.00 H new ATOM 0 HE1 HIS A 13 20.741 18.567 13.499 1.00 0.00 H new ATOM 174 N PRO A 14 24.883 15.909 17.252 1.00 0.00 N ATOM 175 CA PRO A 14 24.127 16.346 18.390 1.00 0.00 C ATOM 176 C PRO A 14 24.655 17.591 19.014 1.00 0.00 C ATOM 177 O PRO A 14 23.900 18.286 19.693 1.00 0.00 O ATOM 178 CB PRO A 14 24.151 15.185 19.383 1.00 0.00 C ATOM 179 CG PRO A 14 25.379 14.365 18.961 1.00 0.00 C ATOM 180 CD PRO A 14 25.369 14.550 17.435 1.00 0.00 C ATOM 0 HA PRO A 14 23.115 16.604 18.079 1.00 0.00 H new ATOM 0 HB2 PRO A 14 24.241 15.539 20.410 1.00 0.00 H new ATOM 0 HB3 PRO A 14 23.237 14.593 19.328 1.00 0.00 H new ATOM 0 HG2 PRO A 14 26.297 14.741 19.413 1.00 0.00 H new ATOM 0 HG3 PRO A 14 25.289 13.317 19.247 1.00 0.00 H new ATOM 0 HD2 PRO A 14 26.364 14.421 17.010 1.00 0.00 H new ATOM 0 HD3 PRO A 14 24.718 13.824 16.948 1.00 0.00 H new ATOM 188 N GLU A 15 25.930 17.943 18.768 1.00 0.00 N ATOM 189 CA GLU A 15 26.626 19.082 19.277 1.00 0.00 C ATOM 190 C GLU A 15 26.113 20.367 18.724 1.00 0.00 C ATOM 191 O GLU A 15 26.358 21.448 19.260 1.00 0.00 O ATOM 192 CB GLU A 15 28.149 18.967 19.100 1.00 0.00 C ATOM 193 CG GLU A 15 29.030 20.020 19.778 1.00 0.00 C ATOM 194 CD GLU A 15 30.486 19.926 19.347 1.00 0.00 C ATOM 195 OE1 GLU A 15 30.839 19.105 18.459 1.00 0.00 O ATOM 196 OE2 GLU A 15 31.301 20.740 19.858 1.00 0.00 O ATOM 0 H GLU A 15 26.523 17.379 18.159 1.00 0.00 H new ATOM 0 HA GLU A 15 26.424 19.094 20.348 1.00 0.00 H new ATOM 0 HB2 GLU A 15 28.455 17.988 19.467 1.00 0.00 H new ATOM 0 HB3 GLU A 15 28.364 18.988 18.032 1.00 0.00 H new ATOM 0 HG2 GLU A 15 28.648 21.014 19.544 1.00 0.00 H new ATOM 0 HG3 GLU A 15 28.966 19.901 20.860 1.00 0.00 H new ATOM 203 N VAL A 16 25.322 20.348 17.637 1.00 0.00 N ATOM 204 CA VAL A 16 24.676 21.515 17.118 1.00 0.00 C ATOM 205 C VAL A 16 23.527 21.928 17.972 1.00 0.00 C ATOM 206 O VAL A 16 23.231 23.116 18.090 1.00 0.00 O ATOM 207 CB VAL A 16 24.269 21.331 15.686 1.00 0.00 C ATOM 208 CG1 VAL A 16 23.657 22.617 15.105 1.00 0.00 C ATOM 209 CG2 VAL A 16 25.518 20.979 14.861 1.00 0.00 C ATOM 0 H VAL A 16 25.126 19.500 17.105 1.00 0.00 H new ATOM 0 HA VAL A 16 25.403 22.327 17.141 1.00 0.00 H new ATOM 0 HB VAL A 16 23.523 20.537 15.642 1.00 0.00 H new ATOM 0 HG11 VAL A 16 23.373 22.448 14.066 1.00 0.00 H new ATOM 0 HG12 VAL A 16 22.774 22.893 15.682 1.00 0.00 H new ATOM 0 HG13 VAL A 16 24.389 23.423 15.155 1.00 0.00 H new ATOM 0 HG21 VAL A 16 25.238 20.842 13.817 1.00 0.00 H new ATOM 0 HG22 VAL A 16 26.245 21.787 14.939 1.00 0.00 H new ATOM 0 HG23 VAL A 16 25.958 20.058 15.242 1.00 0.00 H new ATOM 219 N CYS A 17 22.829 20.968 18.606 1.00 0.00 N ATOM 220 CA CYS A 17 21.589 21.214 19.274 1.00 0.00 C ATOM 221 C CYS A 17 21.500 20.983 20.742 1.00 0.00 C ATOM 222 O CYS A 17 20.923 21.831 21.421 1.00 0.00 O ATOM 223 CB CYS A 17 20.438 20.485 18.560 1.00 0.00 C ATOM 224 SG CYS A 17 18.952 21.509 18.359 1.00 0.00 S ATOM 0 H CYS A 17 23.135 19.996 18.655 1.00 0.00 H new ATOM 0 HA CYS A 17 21.509 22.299 19.200 1.00 0.00 H new ATOM 0 HB2 CYS A 17 20.779 20.156 17.578 1.00 0.00 H new ATOM 0 HB3 CYS A 17 20.179 19.589 19.124 1.00 0.00 H new