USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 177 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 1 ASP N :NH3+ -106:sc= -2.47 (180deg=0.232) USER MOD Set 1.2: A 9 GLN : amide:sc= -1.78 X(o=-4.3,f=-4.3!) USER MOD Single : A 3 GLN : amide:sc= -0.107 K(o=-0.11,f=-0.67) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.0209 K(o=-0.021,f=-1.8!) USER MOD Single : A 13 MET CE :methyl -161:sc= -0.0777 (180deg=-0.302) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.328 0.000 0.000 1.00 4.00 N ATOM 2 CA ASP A 1 2.093 -0.001 -1.242 1.00 0.02 C ATOM 3 C ASP A 1 3.541 -0.408 -0.988 1.00 2.10 C ATOM 4 O ASP A 1 4.226 0.185 -0.154 1.00 52.11 O ATOM 5 CB ASP A 1 2.046 1.381 -1.896 1.00 34.30 C ATOM 6 CG ASP A 1 2.027 2.503 -0.877 1.00 42.33 C ATOM 7 OD1 ASP A 1 1.301 3.495 -1.100 1.00 1.03 O ATOM 8 OD2 ASP A 1 2.738 2.390 0.143 1.00 61.21 O ATOM 0 H1 ASP A 1 0.696 -0.826 0.019 1.00 4.00 H new ATOM 0 H2 ASP A 1 1.980 -0.044 0.809 1.00 4.00 H new ATOM 0 H3 ASP A 1 0.762 0.870 0.058 1.00 4.00 H new ATOM 0 HA ASP A 1 1.643 -0.729 -1.917 1.00 0.02 H new ATOM 0 HB2 ASP A 1 2.911 1.501 -2.548 1.00 34.30 H new ATOM 0 HB3 ASP A 1 1.160 1.452 -2.526 1.00 34.30 H new ATOM 13 N ARG A 2 4.001 -1.423 -1.712 1.00 33.43 N ATOM 14 CA ARG A 2 5.367 -1.911 -1.563 1.00 74.01 C ATOM 15 C ARG A 2 6.131 -1.797 -2.879 1.00 74.10 C ATOM 16 O ARG A 2 6.969 -0.912 -3.046 1.00 1.25 O ATOM 17 CB ARG A 2 5.363 -3.365 -1.087 1.00 52.05 C ATOM 18 CG ARG A 2 5.794 -3.533 0.360 1.00 34.34 C ATOM 19 CD ARG A 2 7.262 -3.188 0.548 1.00 5.33 C ATOM 20 NE ARG A 2 7.615 -3.046 1.958 1.00 25.54 N ATOM 21 CZ ARG A 2 7.361 -1.957 2.674 1.00 14.12 C ATOM 22 NH1 ARG A 2 6.754 -0.919 2.115 1.00 73.20 N ATOM 23 NH2 ARG A 2 7.713 -1.904 3.953 1.00 74.15 N ATOM 0 H ARG A 2 3.448 -1.924 -2.408 1.00 33.43 H new ATOM 0 HA ARG A 2 5.868 -1.294 -0.817 1.00 74.01 H new ATOM 0 HB2 ARG A 2 4.361 -3.775 -1.209 1.00 52.05 H new ATOM 0 HB3 ARG A 2 6.026 -3.949 -1.725 1.00 52.05 H new ATOM 0 HG2 ARG A 2 5.184 -2.894 0.999 1.00 34.34 H new ATOM 0 HG3 ARG A 2 5.617 -4.561 0.676 1.00 34.34 H new ATOM 0 HD2 ARG A 2 7.878 -3.966 0.097 1.00 5.33 H new ATOM 0 HD3 ARG A 2 7.486 -2.259 0.023 1.00 5.33 H new ATOM 0 HE ARG A 2 8.083 -3.827 2.418 1.00 25.54 H new ATOM 0 HH11 ARG A 2 6.481 -0.956 1.133 1.00 73.20 H new ATOM 0 HH12 ARG A 2 6.560 -0.084 2.667 1.00 73.20 H new ATOM 0 HH21 ARG A 2 8.179 -2.701 4.387 1.00 74.15 H new ATOM 0 HH22 ARG A 2 7.517 -1.067 4.502 1.00 74.15 H new ATOM 37 N GLN A 3 5.835 -2.699 -3.809 1.00 73.22 N ATOM 38 CA GLN A 3 6.495 -2.700 -5.109 1.00 51.03 C ATOM 39 C GLN A 3 5.481 -2.526 -6.235 1.00 33.30 C ATOM 40 O GLN A 3 5.372 -1.451 -6.825 1.00 0.12 O ATOM 41 CB GLN A 3 7.277 -4.000 -5.307 1.00 54.11 C ATOM 42 CG GLN A 3 8.416 -4.181 -4.318 1.00 23.15 C ATOM 43 CD GLN A 3 9.780 -4.051 -4.967 1.00 73.15 C ATOM 44 OE1 GLN A 3 9.943 -3.336 -5.957 1.00 20.23 O ATOM 45 NE2 GLN A 3 10.768 -4.743 -4.414 1.00 23.34 N ATOM 0 H GLN A 3 5.143 -3.438 -3.687 1.00 73.22 H new ATOM 0 HA GLN A 3 7.188 -1.859 -5.136 1.00 51.03 H new ATOM 0 HB2 GLN A 3 6.592 -4.843 -5.218 1.00 54.11 H new ATOM 0 HB3 GLN A 3 7.679 -4.022 -6.320 1.00 54.11 H new ATOM 0 HG2 GLN A 3 8.324 -3.440 -3.524 1.00 23.15 H new ATOM 0 HG3 GLN A 3 8.333 -5.162 -3.850 1.00 23.15 H new ATOM 0 HE21 GLN A 3 10.588 -5.323 -3.594 1.00 23.34 H new ATOM 0 HE22 GLN A 3 11.707 -4.695 -4.809 1.00 23.34 H new ATOM 54 N ILE A 4 4.741 -3.591 -6.528 1.00 2.33 N ATOM 55 CA ILE A 4 3.736 -3.555 -7.582 1.00 54.13 C ATOM 56 C ILE A 4 2.348 -3.864 -7.030 1.00 3.44 C ATOM 57 O ILE A 4 1.354 -3.271 -7.450 1.00 61.31 O ATOM 58 CB ILE A 4 4.063 -4.556 -8.706 1.00 54.11 C ATOM 59 CG1 ILE A 4 4.385 -5.931 -8.117 1.00 12.44 C ATOM 60 CG2 ILE A 4 5.225 -4.048 -9.546 1.00 70.01 C ATOM 61 CD1 ILE A 4 4.722 -6.972 -9.161 1.00 3.32 C ATOM 0 H ILE A 4 4.819 -4.489 -6.050 1.00 2.33 H new ATOM 0 HA ILE A 4 3.745 -2.545 -7.992 1.00 54.13 H new ATOM 0 HB ILE A 4 3.190 -4.654 -9.351 1.00 54.11 H new ATOM 0 HG12 ILE A 4 5.224 -5.835 -7.428 1.00 12.44 H new ATOM 0 HG13 ILE A 4 3.531 -6.276 -7.534 1.00 12.44 H new ATOM 0 HG21 ILE A 4 5.444 -4.766 -10.336 1.00 70.01 H new ATOM 0 HG22 ILE A 4 4.960 -3.089 -9.991 1.00 70.01 H new ATOM 0 HG23 ILE A 4 6.104 -3.924 -8.914 1.00 70.01 H new ATOM 0 HD11 ILE A 4 4.939 -7.921 -8.671 1.00 3.32 H new ATOM 0 HD12 ILE A 4 3.876 -7.097 -9.836 1.00 3.32 H new ATOM 0 HD13 ILE A 4 5.594 -6.649 -9.729 1.00 3.32 H new ATOM 73 N LYS A 5 2.288 -4.794 -6.083 1.00 2.22 N ATOM 74 CA LYS A 5 1.024 -5.180 -5.469 1.00 34.45 C ATOM 75 C LYS A 5 0.649 -4.220 -4.344 1.00 53.04 C ATOM 76 O LYS A 5 0.730 -4.568 -3.166 1.00 13.41 O ATOM 77 CB LYS A 5 1.112 -6.608 -4.925 1.00 63.33 C ATOM 78 CG LYS A 5 0.580 -7.658 -5.885 1.00 34.31 C ATOM 79 CD LYS A 5 1.415 -7.731 -7.152 1.00 50.31 C ATOM 80 CE LYS A 5 0.848 -8.742 -8.136 1.00 61.24 C ATOM 81 NZ LYS A 5 1.390 -10.109 -7.901 1.00 20.11 N ATOM 0 H LYS A 5 3.101 -5.295 -5.724 1.00 2.22 H new ATOM 0 HA LYS A 5 0.250 -5.136 -6.235 1.00 34.45 H new ATOM 0 HB2 LYS A 5 2.152 -6.835 -4.691 1.00 63.33 H new ATOM 0 HB3 LYS A 5 0.555 -6.667 -3.990 1.00 63.33 H new ATOM 0 HG2 LYS A 5 0.576 -8.631 -5.395 1.00 34.31 H new ATOM 0 HG3 LYS A 5 -0.454 -7.426 -6.142 1.00 34.31 H new ATOM 0 HD2 LYS A 5 1.453 -6.748 -7.621 1.00 50.31 H new ATOM 0 HD3 LYS A 5 2.439 -8.004 -6.899 1.00 50.31 H new ATOM 0 HE2 LYS A 5 -0.238 -8.762 -8.050 1.00 61.24 H new ATOM 0 HE3 LYS A 5 1.082 -8.429 -9.154 1.00 61.24 H new ATOM 0 HZ1 LYS A 5 0.979 -10.769 -8.592 1.00 20.11 H new ATOM 0 HZ2 LYS A 5 2.424 -10.095 -8.008 1.00 20.11 H new ATOM 0 HZ3 LYS A 5 1.145 -10.419 -6.939 1.00 20.11 H new ATOM 95 N ILE A 6 0.238 -3.013 -4.716 1.00 54.54 N ATOM 96 CA ILE A 6 -0.152 -2.004 -3.739 1.00 11.11 C ATOM 97 C ILE A 6 -1.574 -2.241 -3.242 1.00 11.23 C ATOM 98 O ILE A 6 -1.896 -1.949 -2.090 1.00 12.10 O ATOM 99 CB ILE A 6 -0.056 -0.584 -4.327 1.00 4.45 C ATOM 100 CG1 ILE A 6 -0.876 -0.484 -5.614 1.00 53.11 C ATOM 101 CG2 ILE A 6 1.397 -0.216 -4.588 1.00 63.22 C ATOM 102 CD1 ILE A 6 -2.075 0.432 -5.497 1.00 64.35 C ATOM 0 H ILE A 6 0.166 -2.710 -5.687 1.00 54.54 H new ATOM 0 HA ILE A 6 0.542 -2.090 -2.903 1.00 11.11 H new ATOM 0 HB ILE A 6 -0.465 0.121 -3.603 1.00 4.45 H new ATOM 0 HG12 ILE A 6 -0.233 -0.126 -6.418 1.00 53.11 H new ATOM 0 HG13 ILE A 6 -1.216 -1.480 -5.897 1.00 53.11 H new ATOM 0 HG21 ILE A 6 1.448 0.790 -5.003 1.00 63.22 H new ATOM 0 HG22 ILE A 6 1.955 -0.251 -3.652 1.00 63.22 H new ATOM 0 HG23 ILE A 6 1.830 -0.923 -5.295 1.00 63.22 H new ATOM 0 HD11 ILE A 6 -2.610 0.455 -6.447 1.00 64.35 H new ATOM 0 HD12 ILE A 6 -2.739 0.064 -4.715 1.00 64.35 H new ATOM 0 HD13 ILE A 6 -1.741 1.438 -5.245 1.00 64.35 H new ATOM 114 N TRP A 7 -2.420 -2.773 -4.117 1.00 4.24 N ATOM 115 CA TRP A 7 -3.808 -3.051 -3.766 1.00 2.13 C ATOM 116 C TRP A 7 -3.919 -4.346 -2.969 1.00 23.02 C ATOM 117 O TRP A 7 -4.529 -4.378 -1.900 1.00 73.31 O ATOM 118 CB TRP A 7 -4.667 -3.139 -5.028 1.00 64.43 C ATOM 119 CG TRP A 7 -6.123 -2.895 -4.774 1.00 73.11 C ATOM 120 CD1 TRP A 7 -7.014 -3.765 -4.213 1.00 14.31 C ATOM 121 CD2 TRP A 7 -6.857 -1.703 -5.074 1.00 34.01 C ATOM 122 NE1 TRP A 7 -8.258 -3.185 -4.146 1.00 14.12 N ATOM 123 CE2 TRP A 7 -8.188 -1.920 -4.667 1.00 14.03 C ATOM 124 CE3 TRP A 7 -6.520 -0.473 -5.644 1.00 42.05 C ATOM 125 CZ2 TRP A 7 -9.179 -0.952 -4.814 1.00 63.51 C ATOM 126 CZ3 TRP A 7 -7.504 0.486 -5.790 1.00 41.14 C ATOM 127 CH2 TRP A 7 -8.820 0.243 -5.376 1.00 71.40 C ATOM 0 H TRP A 7 -2.169 -3.020 -5.074 1.00 4.24 H new ATOM 0 HA TRP A 7 -4.171 -2.232 -3.145 1.00 2.13 H new ATOM 0 HB2 TRP A 7 -4.306 -2.412 -5.756 1.00 64.43 H new ATOM 0 HB3 TRP A 7 -4.544 -4.126 -5.474 1.00 64.43 H new ATOM 0 HD1 TRP A 7 -6.776 -4.762 -3.872 1.00 14.31 H new ATOM 0 HE1 TRP A 7 -9.098 -3.625 -3.769 1.00 14.12 H new ATOM 0 HE3 TRP A 7 -5.508 -0.275 -5.965 1.00 42.05 H new ATOM 0 HZ2 TRP A 7 -10.194 -1.138 -4.496 1.00 63.51 H new ATOM 0 HZ3 TRP A 7 -7.254 1.440 -6.231 1.00 41.14 H new ATOM 0 HH2 TRP A 7 -9.566 1.014 -5.503 1.00 71.40 H new ATOM 138 N PHE A 8 -3.325 -5.412 -3.495 1.00 22.22 N ATOM 139 CA PHE A 8 -3.358 -6.711 -2.832 1.00 11.42 C ATOM 140 C PHE A 8 -2.680 -6.642 -1.467 1.00 1.23 C ATOM 141 O PHE A 8 -2.875 -7.514 -0.621 1.00 74.21 O ATOM 142 CB PHE A 8 -2.674 -7.768 -3.701 1.00 34.32 C ATOM 143 CG PHE A 8 -3.533 -8.971 -3.968 1.00 73.12 C ATOM 144 CD1 PHE A 8 -3.271 -10.179 -3.342 1.00 14.12 C ATOM 145 CD2 PHE A 8 -4.602 -8.894 -4.846 1.00 53.04 C ATOM 146 CE1 PHE A 8 -4.060 -11.288 -3.585 1.00 51.43 C ATOM 147 CE2 PHE A 8 -5.395 -9.999 -5.093 1.00 64.14 C ATOM 148 CZ PHE A 8 -5.122 -11.198 -4.463 1.00 55.32 C ATOM 0 H PHE A 8 -2.815 -5.402 -4.378 1.00 22.22 H new ATOM 0 HA PHE A 8 -4.401 -6.990 -2.686 1.00 11.42 H new ATOM 0 HB2 PHE A 8 -2.389 -7.317 -4.651 1.00 34.32 H new ATOM 0 HB3 PHE A 8 -1.754 -8.089 -3.212 1.00 34.32 H new ATOM 0 HD1 PHE A 8 -2.440 -10.255 -2.656 1.00 14.12 H new ATOM 0 HD2 PHE A 8 -4.818 -7.960 -5.343 1.00 53.04 H new ATOM 0 HE1 PHE A 8 -3.846 -12.223 -3.089 1.00 51.43 H new ATOM 0 HE2 PHE A 8 -6.227 -9.925 -5.778 1.00 64.14 H new ATOM 0 HZ PHE A 8 -5.738 -12.063 -4.657 1.00 55.32 H new ATOM 158 N GLN A 9 -1.882 -5.599 -1.261 1.00 11.12 N ATOM 159 CA GLN A 9 -1.174 -5.417 0.001 1.00 41.34 C ATOM 160 C GLN A 9 -2.148 -5.396 1.174 1.00 71.21 C ATOM 161 O GLN A 9 -1.776 -5.695 2.308 1.00 64.04 O ATOM 162 CB GLN A 9 -0.364 -4.120 -0.028 1.00 2.53 C ATOM 163 CG GLN A 9 -0.042 -3.573 1.354 1.00 42.02 C ATOM 164 CD GLN A 9 1.219 -2.731 1.369 1.00 31.32 C ATOM 165 OE1 GLN A 9 2.126 -2.936 0.561 1.00 14.25 O ATOM 166 NE2 GLN A 9 1.283 -1.777 2.291 1.00 61.52 N ATOM 0 H GLN A 9 -1.710 -4.868 -1.951 1.00 11.12 H new ATOM 0 HA GLN A 9 -0.495 -6.259 0.132 1.00 41.34 H new ATOM 0 HB2 GLN A 9 0.567 -4.295 -0.567 1.00 2.53 H new ATOM 0 HB3 GLN A 9 -0.919 -3.367 -0.587 1.00 2.53 H new ATOM 0 HG2 GLN A 9 -0.880 -2.972 1.707 1.00 42.02 H new ATOM 0 HG3 GLN A 9 0.071 -4.403 2.052 1.00 42.02 H new ATOM 0 HE21 GLN A 9 0.508 -1.642 2.940 1.00 61.52 H new ATOM 0 HE22 GLN A 9 2.107 -1.179 2.350 1.00 61.52 H new ATOM 175 N ASN A 10 -3.398 -5.041 0.893 1.00 64.11 N ATOM 176 CA ASN A 10 -4.426 -4.981 1.926 1.00 44.43 C ATOM 177 C ASN A 10 -4.622 -6.346 2.578 1.00 0.43 C ATOM 178 O ASN A 10 -5.256 -6.458 3.628 1.00 40.23 O ATOM 179 CB ASN A 10 -5.748 -4.492 1.330 1.00 21.55 C ATOM 180 CG ASN A 10 -5.722 -3.012 1.001 1.00 33.34 C ATOM 181 OD1 ASN A 10 -4.663 -2.441 0.742 1.00 11.14 O ATOM 182 ND2 ASN A 10 -6.892 -2.384 1.010 1.00 32.15 N ATOM 0 H ASN A 10 -3.723 -4.791 -0.041 1.00 64.11 H new ATOM 0 HA ASN A 10 -4.098 -4.277 2.691 1.00 44.43 H new ATOM 0 HB2 ASN A 10 -5.967 -5.059 0.425 1.00 21.55 H new ATOM 0 HB3 ASN A 10 -6.556 -4.691 2.034 1.00 21.55 H new ATOM 0 HD21 ASN A 10 -6.938 -1.388 0.796 1.00 32.15 H new ATOM 0 HD22 ASN A 10 -7.745 -2.898 1.230 1.00 32.15 H new ATOM 189 N ARG A 11 -4.073 -7.380 1.950 1.00 33.20 N ATOM 190 CA ARG A 11 -4.188 -8.738 2.469 1.00 54.21 C ATOM 191 C ARG A 11 -2.986 -9.091 3.339 1.00 65.12 C ATOM 192 O ARG A 11 -3.065 -9.969 4.198 1.00 30.11 O ATOM 193 CB ARG A 11 -4.310 -9.738 1.318 1.00 52.12 C ATOM 194 CG ARG A 11 -2.980 -10.087 0.671 1.00 23.21 C ATOM 195 CD ARG A 11 -2.397 -11.366 1.252 1.00 4.20 C ATOM 196 NE ARG A 11 -2.507 -12.488 0.324 1.00 24.44 N ATOM 197 CZ ARG A 11 -1.686 -12.676 -0.703 1.00 51.33 C ATOM 198 NH1 ARG A 11 -0.700 -11.819 -0.933 1.00 74.45 N ATOM 199 NH2 ARG A 11 -1.851 -13.722 -1.503 1.00 45.41 N ATOM 0 H ARG A 11 -3.544 -7.304 1.081 1.00 33.20 H new ATOM 0 HA ARG A 11 -5.087 -8.791 3.083 1.00 54.21 H new ATOM 0 HB2 ARG A 11 -4.775 -10.651 1.689 1.00 52.12 H new ATOM 0 HB3 ARG A 11 -4.976 -9.327 0.560 1.00 52.12 H new ATOM 0 HG2 ARG A 11 -3.117 -10.204 -0.404 1.00 23.21 H new ATOM 0 HG3 ARG A 11 -2.277 -9.267 0.816 1.00 23.21 H new ATOM 0 HD2 ARG A 11 -1.349 -11.205 1.504 1.00 4.20 H new ATOM 0 HD3 ARG A 11 -2.914 -11.611 2.180 1.00 4.20 H new ATOM 0 HE ARG A 11 -3.256 -13.165 0.473 1.00 24.44 H new ATOM 0 HH11 ARG A 11 -0.571 -11.014 -0.321 1.00 74.45 H new ATOM 0 HH12 ARG A 11 -0.071 -11.965 -1.722 1.00 74.45 H new ATOM 0 HH21 ARG A 11 -2.609 -14.382 -1.329 1.00 45.41 H new ATOM 0 HH22 ARG A 11 -1.220 -13.866 -2.291 1.00 45.41 H new ATOM 213 N ARG A 12 -1.873 -8.402 3.109 1.00 2.21 N ATOM 214 CA ARG A 12 -0.653 -8.644 3.870 1.00 11.02 C ATOM 215 C ARG A 12 -0.309 -7.441 4.743 1.00 11.32 C ATOM 216 O ARG A 12 0.814 -6.938 4.710 1.00 31.52 O ATOM 217 CB ARG A 12 0.510 -8.952 2.926 1.00 42.43 C ATOM 218 CG ARG A 12 0.799 -7.838 1.932 1.00 1.04 C ATOM 219 CD ARG A 12 2.227 -7.910 1.414 1.00 31.31 C ATOM 220 NE ARG A 12 2.946 -6.655 1.614 1.00 21.11 N ATOM 221 CZ ARG A 12 3.518 -6.311 2.762 1.00 2.25 C ATOM 222 NH1 ARG A 12 3.456 -7.124 3.808 1.00 53.21 N ATOM 223 NH2 ARG A 12 4.155 -5.151 2.867 1.00 71.35 N ATOM 0 H ARG A 12 -1.791 -7.672 2.402 1.00 2.21 H new ATOM 0 HA ARG A 12 -0.823 -9.504 4.518 1.00 11.02 H new ATOM 0 HB2 ARG A 12 1.406 -9.142 3.517 1.00 42.43 H new ATOM 0 HB3 ARG A 12 0.289 -9.868 2.378 1.00 42.43 H new ATOM 0 HG2 ARG A 12 0.104 -7.906 1.095 1.00 1.04 H new ATOM 0 HG3 ARG A 12 0.632 -6.872 2.408 1.00 1.04 H new ATOM 0 HD2 ARG A 12 2.757 -8.716 1.922 1.00 31.31 H new ATOM 0 HD3 ARG A 12 2.215 -8.156 0.352 1.00 31.31 H new ATOM 0 HE ARG A 12 3.013 -6.007 0.829 1.00 21.11 H new ATOM 0 HH11 ARG A 12 2.968 -8.016 3.732 1.00 53.21 H new ATOM 0 HH12 ARG A 12 3.896 -6.857 4.688 1.00 53.21 H new ATOM 0 HH21 ARG A 12 4.206 -4.523 2.065 1.00 71.35 H new ATOM 0 HH22 ARG A 12 4.594 -4.888 3.749 1.00 71.35 H new ATOM 237 N MET A 13 -1.284 -6.984 5.522 1.00 2.55 N ATOM 238 CA MET A 13 -1.083 -5.840 6.405 1.00 54.44 C ATOM 239 C MET A 13 -1.326 -6.226 7.860 1.00 30.40 C ATOM 240 O MET A 13 -0.383 -6.401 8.632 1.00 32.42 O ATOM 241 CB MET A 13 -2.015 -4.693 6.007 1.00 0.14 C ATOM 242 CG MET A 13 -3.257 -5.150 5.259 1.00 3.01 C ATOM 243 SD MET A 13 -4.627 -3.988 5.411 1.00 4.44 S ATOM 244 CE MET A 13 -5.495 -4.670 6.822 1.00 63.24 C ATOM 0 H MET A 13 -2.220 -7.387 5.560 1.00 2.55 H new ATOM 0 HA MET A 13 -0.049 -5.511 6.303 1.00 54.44 H new ATOM 0 HB2 MET A 13 -2.319 -4.155 6.905 1.00 0.14 H new ATOM 0 HB3 MET A 13 -1.465 -3.988 5.384 1.00 0.14 H new ATOM 0 HG2 MET A 13 -3.013 -5.282 4.205 1.00 3.01 H new ATOM 0 HG3 MET A 13 -3.568 -6.123 5.639 1.00 3.01 H new ATOM 0 HE1 MET A 13 -6.516 -4.290 6.840 1.00 63.24 H new ATOM 0 HE2 MET A 13 -5.514 -5.757 6.747 1.00 63.24 H new ATOM 0 HE3 MET A 13 -4.984 -4.379 7.739 1.00 63.24 H new ATOM 254 N LYS A 14 -2.596 -6.358 8.229 1.00 63.22 N ATOM 255 CA LYS A 14 -2.963 -6.725 9.591 1.00 31.23 C ATOM 256 C LYS A 14 -3.258 -8.218 9.692 1.00 64.51 C ATOM 257 O LYS A 14 -3.748 -8.696 10.715 1.00 71.11 O ATOM 258 CB LYS A 14 -4.184 -5.922 10.046 1.00 23.02 C ATOM 259 CG LYS A 14 -4.418 -5.969 11.546 1.00 2.43 C ATOM 260 CD LYS A 14 -5.221 -4.770 12.023 1.00 45.32 C ATOM 261 CE LYS A 14 -4.326 -3.719 12.663 1.00 33.13 C ATOM 262 NZ LYS A 14 -5.053 -2.926 13.693 1.00 4.31 N ATOM 0 H LYS A 14 -3.389 -6.216 7.603 1.00 63.22 H new ATOM 0 HA LYS A 14 -2.120 -6.494 10.242 1.00 31.23 H new ATOM 0 HB2 LYS A 14 -4.061 -4.884 9.738 1.00 23.02 H new ATOM 0 HB3 LYS A 14 -5.069 -6.303 9.536 1.00 23.02 H new ATOM 0 HG2 LYS A 14 -4.945 -6.887 11.804 1.00 2.43 H new ATOM 0 HG3 LYS A 14 -3.459 -5.995 12.064 1.00 2.43 H new ATOM 0 HD2 LYS A 14 -5.756 -4.330 11.181 1.00 45.32 H new ATOM 0 HD3 LYS A 14 -5.972 -5.097 12.742 1.00 45.32 H new ATOM 0 HE2 LYS A 14 -3.464 -4.205 13.120 1.00 33.13 H new ATOM 0 HE3 LYS A 14 -3.943 -3.050 11.893 1.00 33.13 H new ATOM 0 HZ1 LYS A 14 -4.410 -2.221 14.106 1.00 4.31 H new ATOM 0 HZ2 LYS A 14 -5.861 -2.442 13.252 1.00 4.31 H new ATOM 0 HZ3 LYS A 14 -5.397 -3.561 14.441 1.00 4.31 H new ATOM 276 N TRP A 15 -2.954 -8.950 8.626 1.00 52.55 N ATOM 277 CA TRP A 15 -3.185 -10.389 8.595 1.00 34.32 C ATOM 278 C TRP A 15 -1.868 -11.154 8.653 1.00 5.34 C ATOM 279 O TRP A 15 -1.820 -12.296 9.111 1.00 50.22 O ATOM 280 CB TRP A 15 -3.958 -10.776 7.333 1.00 13.02 C ATOM 281 CG TRP A 15 -5.248 -11.484 7.620 1.00 50.31 C ATOM 282 CD1 TRP A 15 -5.599 -12.741 7.220 1.00 31.53 C ATOM 283 CD2 TRP A 15 -6.358 -10.973 8.366 1.00 30.24 C ATOM 284 NE1 TRP A 15 -6.861 -13.044 7.673 1.00 3.34 N ATOM 285 CE2 TRP A 15 -7.347 -11.976 8.380 1.00 54.11 C ATOM 286 CE3 TRP A 15 -6.612 -9.768 9.026 1.00 3.15 C ATOM 287 CZ2 TRP A 15 -8.569 -11.807 9.026 1.00 21.24 C ATOM 288 CZ3 TRP A 15 -7.825 -9.602 9.667 1.00 3.04 C ATOM 289 CH2 TRP A 15 -8.791 -10.617 9.664 1.00 24.14 C ATOM 0 H TRP A 15 -2.547 -8.570 7.771 1.00 52.55 H new ATOM 0 HA TRP A 15 -3.777 -10.655 9.471 1.00 34.32 H new ATOM 0 HB2 TRP A 15 -4.167 -9.877 6.753 1.00 13.02 H new ATOM 0 HB3 TRP A 15 -3.330 -11.416 6.713 1.00 13.02 H new ATOM 0 HD1 TRP A 15 -4.977 -13.401 6.634 1.00 31.53 H new ATOM 0 HE1 TRP A 15 -7.355 -13.921 7.509 1.00 3.34 H new ATOM 0 HE3 TRP A 15 -5.873 -8.980 9.035 1.00 3.15 H new ATOM 0 HZ2 TRP A 15 -9.315 -12.588 9.024 1.00 21.24 H new ATOM 0 HZ3 TRP A 15 -8.032 -8.674 10.179 1.00 3.04 H new ATOM 0 HH2 TRP A 15 -9.729 -10.457 10.175 1.00 24.14 H new ATOM 300 N LYS A 16 -0.798 -10.517 8.187 1.00 33.24 N ATOM 301 CA LYS A 16 0.522 -11.136 8.188 1.00 72.44 C ATOM 302 C LYS A 16 0.905 -11.600 9.589 1.00 20.13 C ATOM 303 O LYS A 16 1.694 -12.531 9.753 1.00 71.24 O ATOM 304 CB LYS A 16 1.569 -10.153 7.660 1.00 21.11 C ATOM 305 CG LYS A 16 1.636 -8.856 8.447 1.00 2.31 C ATOM 306 CD LYS A 16 2.581 -8.970 9.631 1.00 25.12 C ATOM 307 CE LYS A 16 3.508 -7.767 9.723 1.00 61.42 C ATOM 308 NZ LYS A 16 4.777 -8.097 10.430 1.00 74.22 N ATOM 0 H LYS A 16 -0.820 -9.572 7.804 1.00 33.24 H new ATOM 0 HA LYS A 16 0.488 -12.007 7.534 1.00 72.44 H new ATOM 0 HB2 LYS A 16 2.548 -10.632 7.681 1.00 21.11 H new ATOM 0 HB3 LYS A 16 1.348 -9.925 6.617 1.00 21.11 H new ATOM 0 HG2 LYS A 16 1.967 -8.049 7.793 1.00 2.31 H new ATOM 0 HG3 LYS A 16 0.639 -8.592 8.800 1.00 2.31 H new ATOM 0 HD2 LYS A 16 2.004 -9.057 10.551 1.00 25.12 H new ATOM 0 HD3 LYS A 16 3.173 -9.881 9.539 1.00 25.12 H new ATOM 0 HE2 LYS A 16 3.735 -7.406 8.720 1.00 61.42 H new ATOM 0 HE3 LYS A 16 3.001 -6.957 10.247 1.00 61.42 H new ATOM 0 HZ1 LYS A 16 5.381 -7.251 10.472 1.00 74.22 H new ATOM 0 HZ2 LYS A 16 4.563 -8.418 11.396 1.00 74.22 H new ATOM 0 HZ3 LYS A 16 5.274 -8.853 9.917 1.00 74.22 H new ATOM 322 N LYS A 17 0.341 -10.946 10.599 1.00 72.01 N ATOM 323 CA LYS A 17 0.621 -11.292 11.987 1.00 34.43 C ATOM 324 C LYS A 17 0.392 -12.780 12.234 1.00 62.35 C ATOM 325 O LYS A 17 -0.605 -13.173 12.840 1.00 25.14 O ATOM 326 CB LYS A 17 -0.261 -10.468 12.928 1.00 50.32 C ATOM 327 CG LYS A 17 0.055 -8.982 12.911 1.00 22.24 C ATOM 328 CD LYS A 17 0.302 -8.449 14.313 1.00 72.03 C ATOM 329 CE LYS A 17 -1.004 -8.197 15.051 1.00 60.10 C ATOM 330 NZ LYS A 17 -1.058 -6.826 15.631 1.00 62.45 N ATOM 0 H LYS A 17 -0.313 -10.173 10.482 1.00 72.01 H new ATOM 0 HA LYS A 17 1.668 -11.065 12.187 1.00 34.43 H new ATOM 0 HB2 LYS A 17 -1.306 -10.612 12.653 1.00 50.32 H new ATOM 0 HB3 LYS A 17 -0.144 -10.844 13.944 1.00 50.32 H new ATOM 0 HG2 LYS A 17 0.934 -8.803 12.292 1.00 22.24 H new ATOM 0 HG3 LYS A 17 -0.772 -8.438 12.454 1.00 22.24 H new ATOM 0 HD2 LYS A 17 0.906 -9.162 14.873 1.00 72.03 H new ATOM 0 HD3 LYS A 17 0.874 -7.523 14.256 1.00 72.03 H new ATOM 0 HE2 LYS A 17 -1.841 -8.335 14.366 1.00 60.10 H new ATOM 0 HE3 LYS A 17 -1.119 -8.933 15.847 1.00 60.10 H new ATOM 0 HZ1 LYS A 17 -1.963 -6.694 16.125 1.00 62.45 H new ATOM 0 HZ2 LYS A 17 -0.275 -6.703 16.304 1.00 62.45 H new ATOM 0 HZ3 LYS A 17 -0.974 -6.123 14.869 1.00 62.45 H new TER 344 LYS A 17