USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 101 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 3 ASN : amide:sc= 0 X(o=0,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+ -136:sc= -0.0025 (180deg=-0.22) USER MOD Single : A 12 HIS : no HD1:sc= -3.86 K(o=-3.9,f=-3.1) USER MOD Single : A 13 SER OG : rot -171:sc= 0.2 USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N CYS A 2 0.479 5.012 -3.632 1.00 0.00 N ATOM 12 CA CYS A 2 -0.768 4.208 -3.478 1.00 0.00 C ATOM 13 C CYS A 2 -1.479 4.578 -2.173 1.00 0.00 C ATOM 14 O CYS A 2 -1.166 5.571 -1.546 1.00 0.00 O ATOM 15 CB CYS A 2 -0.299 2.754 -3.447 1.00 0.00 C ATOM 16 SG CYS A 2 0.924 2.537 -2.132 1.00 0.00 S ATOM 0 HA CYS A 2 -1.479 4.387 -4.284 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.148 2.091 -3.280 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.135 2.481 -4.409 1.00 0.00 H new ATOM 21 N ASN A 3 -2.437 3.792 -1.763 1.00 0.00 N ATOM 22 CA ASN A 3 -3.169 4.108 -0.502 1.00 0.00 C ATOM 23 C ASN A 3 -3.001 2.976 0.516 1.00 0.00 C ATOM 24 O ASN A 3 -2.816 1.829 0.160 1.00 0.00 O ATOM 25 CB ASN A 3 -4.634 4.238 -0.919 1.00 0.00 C ATOM 26 CG ASN A 3 -5.177 5.592 -0.460 1.00 0.00 C ATOM 27 OD1 ASN A 3 -4.766 6.624 -0.952 1.00 0.00 O ATOM 28 ND2 ASN A 3 -6.089 5.632 0.472 1.00 0.00 N ATOM 0 H ASN A 3 -2.744 2.947 -2.245 1.00 0.00 H new ATOM 0 HA ASN A 3 -2.794 5.015 -0.027 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -4.725 4.146 -2.001 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.221 3.431 -0.480 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -6.457 6.530 0.787 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -6.434 4.766 0.885 1.00 0.00 H new ATOM 35 N CYS A 4 -3.066 3.294 1.780 1.00 0.00 N ATOM 36 CA CYS A 4 -2.913 2.242 2.826 1.00 0.00 C ATOM 37 C CYS A 4 -4.149 1.339 2.850 1.00 0.00 C ATOM 38 O CYS A 4 -4.148 0.286 3.455 1.00 0.00 O ATOM 39 CB CYS A 4 -2.788 3.012 4.139 1.00 0.00 C ATOM 40 SG CYS A 4 -1.058 3.469 4.412 1.00 0.00 S ATOM 0 H CYS A 4 -3.219 4.238 2.134 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.052 1.598 2.645 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.411 3.906 4.109 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.148 2.401 4.967 1.00 0.00 H new ATOM 45 N SER A 5 -5.203 1.745 2.198 1.00 0.00 N ATOM 46 CA SER A 5 -6.440 0.913 2.187 1.00 0.00 C ATOM 47 C SER A 5 -6.239 -0.331 1.316 1.00 0.00 C ATOM 48 O SER A 5 -6.967 -1.298 1.422 1.00 0.00 O ATOM 49 CB SER A 5 -7.518 1.816 1.588 1.00 0.00 C ATOM 50 OG SER A 5 -8.763 1.132 1.597 1.00 0.00 O ATOM 0 H SER A 5 -5.262 2.617 1.672 1.00 0.00 H new ATOM 0 HA SER A 5 -6.707 0.561 3.183 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.594 2.740 2.161 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.250 2.094 0.569 1.00 0.00 H new ATOM 0 HG SER A 5 -9.456 1.710 1.215 1.00 0.00 H new ATOM 56 N SER A 6 -5.258 -0.314 0.455 1.00 0.00 N ATOM 57 CA SER A 6 -5.016 -1.498 -0.420 1.00 0.00 C ATOM 58 C SER A 6 -3.836 -2.316 0.107 1.00 0.00 C ATOM 59 O SER A 6 -2.734 -1.820 0.241 1.00 0.00 O ATOM 60 CB SER A 6 -4.690 -0.915 -1.794 1.00 0.00 C ATOM 61 OG SER A 6 -5.821 -1.054 -2.643 1.00 0.00 O ATOM 0 H SER A 6 -4.615 0.466 0.319 1.00 0.00 H new ATOM 0 HA SER A 6 -5.876 -2.167 -0.453 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.418 0.136 -1.701 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.831 -1.429 -2.226 1.00 0.00 H new ATOM 0 HG SER A 6 -5.616 -0.679 -3.525 1.00 0.00 H new ATOM 67 N LYS A 7 -4.056 -3.568 0.405 1.00 0.00 N ATOM 68 CA LYS A 7 -2.944 -4.417 0.921 1.00 0.00 C ATOM 69 C LYS A 7 -1.768 -4.391 -0.057 1.00 0.00 C ATOM 70 O LYS A 7 -0.624 -4.294 0.337 1.00 0.00 O ATOM 71 CB LYS A 7 -3.531 -5.825 1.020 1.00 0.00 C ATOM 72 CG LYS A 7 -2.435 -6.805 1.445 1.00 0.00 C ATOM 73 CD LYS A 7 -2.602 -8.121 0.682 1.00 0.00 C ATOM 74 CE LYS A 7 -1.747 -9.207 1.340 1.00 0.00 C ATOM 75 NZ LYS A 7 -2.546 -9.669 2.507 1.00 0.00 N ATOM 0 H LYS A 7 -4.956 -4.039 0.314 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.567 -4.068 1.882 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.348 -5.840 1.742 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.949 -6.125 0.059 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.453 -6.378 1.244 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.490 -6.985 2.519 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.650 -8.421 0.679 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.305 -7.990 -0.358 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.548 -10.026 0.649 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.781 -8.813 1.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.926 -9.765 3.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.294 -8.976 2.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.978 -10.590 2.290 1.00 0.00 H new ATOM 89 N TRP A 8 -2.040 -4.467 -1.333 1.00 0.00 N ATOM 90 CA TRP A 8 -0.931 -4.434 -2.325 1.00 0.00 C ATOM 91 C TRP A 8 -0.059 -3.208 -2.063 1.00 0.00 C ATOM 92 O TRP A 8 1.131 -3.312 -1.850 1.00 0.00 O ATOM 93 CB TRP A 8 -1.614 -4.333 -3.691 1.00 0.00 C ATOM 94 CG TRP A 8 -0.615 -3.904 -4.718 1.00 0.00 C ATOM 95 CD1 TRP A 8 0.145 -4.739 -5.462 1.00 0.00 C ATOM 96 CD2 TRP A 8 -0.254 -2.552 -5.122 1.00 0.00 C ATOM 97 NE1 TRP A 8 0.951 -3.986 -6.297 1.00 0.00 N ATOM 98 CE2 TRP A 8 0.740 -2.632 -6.126 1.00 0.00 C ATOM 99 CE3 TRP A 8 -0.690 -1.277 -4.720 1.00 0.00 C ATOM 100 CZ2 TRP A 8 1.284 -1.486 -6.710 1.00 0.00 C ATOM 101 CZ3 TRP A 8 -0.146 -0.122 -5.305 1.00 0.00 C ATOM 102 CH2 TRP A 8 0.840 -0.227 -6.298 1.00 0.00 C ATOM 0 H TRP A 8 -2.977 -4.550 -1.727 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.288 -5.312 -2.269 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.044 -5.296 -3.967 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.436 -3.618 -3.647 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.126 -5.818 -5.412 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.619 -4.382 -6.958 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.448 -1.185 -3.956 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 2.042 -1.572 -7.474 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -0.488 0.852 -4.989 1.00 0.00 H new ATOM 0 HH2 TRP A 8 1.255 0.665 -6.743 1.00 0.00 H new ATOM 113 N CYS A 9 -0.650 -2.045 -2.055 1.00 0.00 N ATOM 114 CA CYS A 9 0.136 -0.810 -1.783 1.00 0.00 C ATOM 115 C CYS A 9 1.076 -1.060 -0.606 1.00 0.00 C ATOM 116 O CYS A 9 2.272 -0.864 -0.690 1.00 0.00 O ATOM 117 CB CYS A 9 -0.912 0.236 -1.406 1.00 0.00 C ATOM 118 SG CYS A 9 -0.108 1.664 -0.632 1.00 0.00 S ATOM 0 H CYS A 9 -1.645 -1.897 -2.225 1.00 0.00 H new ATOM 0 HA CYS A 9 0.744 -0.496 -2.632 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.458 0.553 -2.294 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.641 -0.197 -0.721 1.00 0.00 H new ATOM 123 N ARG A 10 0.528 -1.495 0.490 1.00 0.00 N ATOM 124 CA ARG A 10 1.355 -1.771 1.694 1.00 0.00 C ATOM 125 C ARG A 10 2.383 -2.869 1.400 1.00 0.00 C ATOM 126 O ARG A 10 3.455 -2.897 1.971 1.00 0.00 O ATOM 127 CB ARG A 10 0.346 -2.247 2.738 1.00 0.00 C ATOM 128 CG ARG A 10 -0.508 -1.065 3.198 1.00 0.00 C ATOM 129 CD ARG A 10 -1.091 -1.360 4.581 1.00 0.00 C ATOM 130 NE ARG A 10 -1.889 -2.606 4.404 1.00 0.00 N ATOM 131 CZ ARG A 10 -2.299 -3.276 5.448 1.00 0.00 C ATOM 132 NH1 ARG A 10 -2.011 -2.858 6.652 1.00 0.00 N ATOM 133 NH2 ARG A 10 -3.000 -4.366 5.287 1.00 0.00 N ATOM 0 H ARG A 10 -0.470 -1.673 0.605 1.00 0.00 H new ATOM 0 HA ARG A 10 1.920 -0.899 2.024 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.289 -3.026 2.317 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.867 -2.686 3.589 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.096 -0.159 3.233 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.312 -0.885 2.484 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.302 -1.498 5.321 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.715 -0.537 4.930 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.116 -2.936 3.466 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.465 -2.006 6.779 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -2.333 -3.384 7.465 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.226 -4.693 4.348 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.321 -4.891 6.101 1.00 0.00 H new ATOM 147 N ASP A 11 2.058 -3.779 0.522 1.00 0.00 N ATOM 148 CA ASP A 11 3.013 -4.881 0.205 1.00 0.00 C ATOM 149 C ASP A 11 3.763 -4.600 -1.103 1.00 0.00 C ATOM 150 O ASP A 11 4.534 -5.415 -1.569 1.00 0.00 O ATOM 151 CB ASP A 11 2.138 -6.127 0.066 1.00 0.00 C ATOM 152 CG ASP A 11 1.674 -6.582 1.451 1.00 0.00 C ATOM 153 OD1 ASP A 11 1.170 -5.749 2.188 1.00 0.00 O ATOM 154 OD2 ASP A 11 1.830 -7.754 1.751 1.00 0.00 O ATOM 0 H ASP A 11 1.175 -3.808 0.012 1.00 0.00 H new ATOM 0 HA ASP A 11 3.775 -4.993 0.976 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.276 -5.910 -0.565 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.698 -6.925 -0.422 1.00 0.00 H new ATOM 159 N HIS A 12 3.544 -3.462 -1.704 1.00 0.00 N ATOM 160 CA HIS A 12 4.250 -3.154 -2.984 1.00 0.00 C ATOM 161 C HIS A 12 4.815 -1.730 -2.972 1.00 0.00 C ATOM 162 O HIS A 12 5.506 -1.324 -3.884 1.00 0.00 O ATOM 163 CB HIS A 12 3.184 -3.294 -4.071 1.00 0.00 C ATOM 164 CG HIS A 12 3.168 -4.709 -4.580 1.00 0.00 C ATOM 165 ND1 HIS A 12 3.786 -5.076 -5.764 1.00 0.00 N ATOM 166 CD2 HIS A 12 2.613 -5.859 -4.075 1.00 0.00 C ATOM 167 CE1 HIS A 12 3.591 -6.396 -5.932 1.00 0.00 C ATOM 168 NE2 HIS A 12 2.882 -6.923 -4.930 1.00 0.00 N ATOM 0 H HIS A 12 2.912 -2.736 -1.368 1.00 0.00 H new ATOM 0 HA HIS A 12 5.096 -3.821 -3.146 1.00 0.00 H new ATOM 0 HB2 HIS A 12 2.205 -3.029 -3.671 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.391 -2.604 -4.889 1.00 0.00 H new ATOM 0 HD2 HIS A 12 2.053 -5.927 -3.154 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.962 -6.961 -6.774 1.00 0.00 H new ATOM 0 HE2 HIS A 12 2.599 -7.896 -4.816 1.00 0.00 H new ATOM 176 N SER A 13 4.529 -0.964 -1.955 1.00 0.00 N ATOM 177 CA SER A 13 5.059 0.431 -1.909 1.00 0.00 C ATOM 178 C SER A 13 5.695 0.716 -0.546 1.00 0.00 C ATOM 179 O SER A 13 5.788 -0.150 0.300 1.00 0.00 O ATOM 180 CB SER A 13 3.840 1.326 -2.132 1.00 0.00 C ATOM 181 OG SER A 13 2.828 0.583 -2.800 1.00 0.00 O ATOM 0 H SER A 13 3.955 -1.240 -1.158 1.00 0.00 H new ATOM 0 HA SER A 13 5.832 0.602 -2.658 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.466 1.695 -1.177 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.118 2.198 -2.724 1.00 0.00 H new ATOM 0 HG SER A 13 2.103 1.185 -3.068 1.00 0.00 H new ATOM 187 N ARG A 14 6.135 1.926 -0.328 1.00 0.00 N ATOM 188 CA ARG A 14 6.764 2.266 0.981 1.00 0.00 C ATOM 189 C ARG A 14 6.052 3.463 1.616 1.00 0.00 C ATOM 190 O ARG A 14 6.561 4.091 2.524 1.00 0.00 O ATOM 191 CB ARG A 14 8.218 2.615 0.648 1.00 0.00 C ATOM 192 CG ARG A 14 8.268 3.901 -0.181 1.00 0.00 C ATOM 193 CD ARG A 14 9.429 4.776 0.301 1.00 0.00 C ATOM 194 NE ARG A 14 9.380 5.991 -0.560 1.00 0.00 N ATOM 195 CZ ARG A 14 10.245 6.956 -0.387 1.00 0.00 C ATOM 196 NH1 ARG A 14 11.160 6.860 0.540 1.00 0.00 N ATOM 197 NH2 ARG A 14 10.194 8.019 -1.143 1.00 0.00 N ATOM 0 H ARG A 14 6.086 2.693 -0.999 1.00 0.00 H new ATOM 0 HA ARG A 14 6.699 1.445 1.695 1.00 0.00 H new ATOM 0 HB2 ARG A 14 8.790 2.742 1.567 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.680 1.797 0.095 1.00 0.00 H new ATOM 0 HG2 ARG A 14 8.394 3.661 -1.237 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.327 4.443 -0.087 1.00 0.00 H new ATOM 0 HD2 ARG A 14 9.318 5.034 1.354 1.00 0.00 H new ATOM 0 HD3 ARG A 14 10.383 4.258 0.199 1.00 0.00 H new ATOM 0 HE ARG A 14 8.669 6.070 -1.287 1.00 0.00 H new ATOM 0 HH11 ARG A 14 11.201 6.030 1.132 1.00 0.00 H new ATOM 0 HH12 ARG A 14 11.833 7.615 0.672 1.00 0.00 H new ATOM 0 HH21 ARG A 14 9.480 8.096 -1.867 1.00 0.00 H new ATOM 0 HH22 ARG A 14 10.868 8.773 -1.009 1.00 0.00 H new ATOM 211 N CYS A 15 4.878 3.783 1.147 1.00 0.00 N ATOM 212 CA CYS A 15 4.132 4.938 1.726 1.00 0.00 C ATOM 213 C CYS A 15 3.438 4.513 3.021 1.00 0.00 C ATOM 214 O CYS A 15 3.319 5.279 3.956 1.00 0.00 O ATOM 215 CB CYS A 15 3.101 5.316 0.663 1.00 0.00 C ATOM 216 SG CYS A 15 3.104 7.110 0.428 1.00 0.00 S ATOM 0 H CYS A 15 4.402 3.295 0.388 1.00 0.00 H new ATOM 0 HA CYS A 15 4.785 5.775 1.972 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.332 4.815 -0.277 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.110 4.980 0.967 1.00 0.00 H new ATOM 0 HG CYS A 15 2.228 7.430 -0.478 1.00 0.00 H new ATOM 221 N CYS A 16 2.980 3.293 3.082 1.00 0.00 N ATOM 222 CA CYS A 16 2.294 2.813 4.317 1.00 0.00 C ATOM 223 C CYS A 16 3.319 2.240 5.298 1.00 0.00 C ATOM 224 O CYS A 16 2.963 1.605 6.271 1.00 0.00 O ATOM 225 CB CYS A 16 1.339 1.721 3.836 1.00 0.00 C ATOM 226 SG CYS A 16 -0.147 1.725 4.868 1.00 0.00 S ATOM 0 H CYS A 16 3.051 2.607 2.331 1.00 0.00 H new ATOM 0 HA CYS A 16 1.768 3.612 4.839 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.071 1.890 2.793 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.827 0.748 3.886 1.00 0.00 H new