USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=1 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+ -168:sc= -7.66! (180deg=-8.45!) USER MOD Set 1.2: A 9 GLN : amide:sc= -1.72 K(o=-9.4,f=-19!) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) 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 3.568 -2.045 -1.429 1.00 11.40 N ATOM 2 CA ASP A 1 4.249 -0.812 -1.051 1.00 0.15 C ATOM 3 C ASP A 1 5.356 -0.475 -2.045 1.00 31.41 C ATOM 4 O ASP A 1 6.179 0.406 -1.798 1.00 11.23 O ATOM 5 CB ASP A 1 4.833 -0.938 0.358 1.00 74.24 C ATOM 6 CG ASP A 1 4.152 -0.018 1.351 1.00 14.42 C ATOM 7 OD1 ASP A 1 4.816 0.404 2.321 1.00 13.33 O ATOM 8 OD2 ASP A 1 2.955 0.282 1.158 1.00 32.33 O ATOM 0 H1 ASP A 1 2.699 -2.148 -0.867 1.00 11.40 H new ATOM 0 H2 ASP A 1 3.324 -2.011 -2.439 1.00 11.40 H new ATOM 0 H3 ASP A 1 4.194 -2.856 -1.251 1.00 11.40 H new ATOM 0 HA ASP A 1 3.517 -0.004 -1.062 1.00 0.15 H new ATOM 0 HB2 ASP A 1 4.736 -1.969 0.697 1.00 74.24 H new ATOM 0 HB3 ASP A 1 5.899 -0.711 0.328 1.00 74.24 H new ATOM 13 N ARG A 2 5.370 -1.184 -3.169 1.00 71.01 N ATOM 14 CA ARG A 2 6.377 -0.962 -4.200 1.00 10.03 C ATOM 15 C ARG A 2 5.725 -0.559 -5.519 1.00 40.20 C ATOM 16 O ARG A 2 5.734 0.614 -5.893 1.00 61.54 O ATOM 17 CB ARG A 2 7.220 -2.223 -4.399 1.00 53.03 C ATOM 18 CG ARG A 2 8.191 -2.128 -5.565 1.00 75.50 C ATOM 19 CD ARG A 2 9.490 -2.860 -5.268 1.00 43.03 C ATOM 20 NE ARG A 2 10.438 -2.762 -6.375 1.00 23.41 N ATOM 21 CZ ARG A 2 11.478 -3.575 -6.525 1.00 43.24 C ATOM 22 NH1 ARG A 2 11.703 -4.540 -5.645 1.00 34.23 N ATOM 23 NH2 ARG A 2 12.296 -3.423 -7.559 1.00 44.20 N ATOM 0 H ARG A 2 4.696 -1.917 -3.389 1.00 71.01 H new ATOM 0 HA ARG A 2 7.024 -0.149 -3.872 1.00 10.03 H new ATOM 0 HB2 ARG A 2 7.780 -2.423 -3.486 1.00 53.03 H new ATOM 0 HB3 ARG A 2 6.556 -3.073 -4.558 1.00 53.03 H new ATOM 0 HG2 ARG A 2 7.731 -2.549 -6.459 1.00 75.50 H new ATOM 0 HG3 ARG A 2 8.403 -1.080 -5.779 1.00 75.50 H new ATOM 0 HD2 ARG A 2 9.941 -2.446 -4.366 1.00 43.03 H new ATOM 0 HD3 ARG A 2 9.277 -3.909 -5.065 1.00 43.03 H new ATOM 0 HE ARG A 2 10.294 -2.030 -7.070 1.00 23.41 H new ATOM 0 HH11 ARG A 2 11.077 -4.661 -4.849 1.00 34.23 H new ATOM 0 HH12 ARG A 2 12.503 -5.162 -5.764 1.00 34.23 H new ATOM 0 HH21 ARG A 2 12.126 -2.682 -8.239 1.00 44.20 H new ATOM 0 HH22 ARG A 2 13.094 -4.047 -7.674 1.00 44.20 H new ATOM 37 N GLN A 3 5.161 -1.538 -6.218 1.00 62.42 N ATOM 38 CA GLN A 3 4.506 -1.285 -7.496 1.00 62.11 C ATOM 39 C GLN A 3 3.040 -1.702 -7.448 1.00 52.31 C ATOM 40 O GLN A 3 2.148 -0.858 -7.357 1.00 13.13 O ATOM 41 CB GLN A 3 5.225 -2.035 -8.619 1.00 41.41 C ATOM 42 CG GLN A 3 4.567 -1.868 -9.980 1.00 25.54 C ATOM 43 CD GLN A 3 5.498 -1.253 -11.006 1.00 53.12 C ATOM 44 OE1 GLN A 3 6.427 -1.902 -11.487 1.00 70.01 O ATOM 45 NE2 GLN A 3 5.252 0.007 -11.348 1.00 61.51 N ATOM 0 H GLN A 3 5.144 -2.514 -5.921 1.00 62.42 H new ATOM 0 HA GLN A 3 4.554 -0.214 -7.695 1.00 62.11 H new ATOM 0 HB2 GLN A 3 6.255 -1.684 -8.677 1.00 41.41 H new ATOM 0 HB3 GLN A 3 5.263 -3.096 -8.370 1.00 41.41 H new ATOM 0 HG2 GLN A 3 4.229 -2.841 -10.338 1.00 25.54 H new ATOM 0 HG3 GLN A 3 3.681 -1.241 -9.877 1.00 25.54 H new ATOM 0 HE21 GLN A 3 4.471 0.507 -10.924 1.00 61.51 H new ATOM 0 HE22 GLN A 3 5.844 0.474 -12.035 1.00 61.51 H new ATOM 54 N ILE A 4 2.798 -3.007 -7.511 1.00 4.32 N ATOM 55 CA ILE A 4 1.440 -3.534 -7.474 1.00 21.52 C ATOM 56 C ILE A 4 1.154 -4.224 -6.144 1.00 65.32 C ATOM 57 O ILE A 4 0.000 -4.369 -5.742 1.00 73.34 O ATOM 58 CB ILE A 4 1.192 -4.532 -8.621 1.00 23.14 C ATOM 59 CG1 ILE A 4 2.147 -5.723 -8.505 1.00 54.42 C ATOM 60 CG2 ILE A 4 1.357 -3.843 -9.967 1.00 12.01 C ATOM 61 CD1 ILE A 4 1.824 -6.850 -9.461 1.00 23.13 C ATOM 0 H ILE A 4 3.525 -3.719 -7.588 1.00 4.32 H new ATOM 0 HA ILE A 4 0.768 -2.684 -7.591 1.00 21.52 H new ATOM 0 HB ILE A 4 0.169 -4.902 -8.547 1.00 23.14 H new ATOM 0 HG12 ILE A 4 3.166 -5.381 -8.689 1.00 54.42 H new ATOM 0 HG13 ILE A 4 2.118 -6.104 -7.484 1.00 54.42 H new ATOM 0 HG21 ILE A 4 1.179 -4.561 -10.768 1.00 12.01 H new ATOM 0 HG22 ILE A 4 0.641 -3.025 -10.047 1.00 12.01 H new ATOM 0 HG23 ILE A 4 2.370 -3.449 -10.052 1.00 12.01 H new ATOM 0 HD11 ILE A 4 2.540 -7.660 -9.324 1.00 23.13 H new ATOM 0 HD12 ILE A 4 0.818 -7.218 -9.262 1.00 23.13 H new ATOM 0 HD13 ILE A 4 1.881 -6.485 -10.486 1.00 23.13 H new ATOM 73 N LYS A 5 2.214 -4.647 -5.464 1.00 24.14 N ATOM 74 CA LYS A 5 2.080 -5.319 -4.177 1.00 32.42 C ATOM 75 C LYS A 5 1.317 -4.447 -3.185 1.00 22.35 C ATOM 76 O LYS A 5 0.760 -4.946 -2.206 1.00 71.13 O ATOM 77 CB LYS A 5 3.459 -5.666 -3.612 1.00 44.23 C ATOM 78 CG LYS A 5 4.369 -4.461 -3.447 1.00 42.24 C ATOM 79 CD LYS A 5 5.270 -4.604 -2.232 1.00 63.44 C ATOM 80 CE LYS A 5 6.559 -5.334 -2.578 1.00 23.23 C ATOM 81 NZ LYS A 5 7.575 -5.208 -1.496 1.00 0.10 N ATOM 0 H LYS A 5 3.176 -4.536 -5.783 1.00 24.14 H new ATOM 0 HA LYS A 5 1.517 -6.239 -4.333 1.00 32.42 H new ATOM 0 HB2 LYS A 5 3.334 -6.152 -2.644 1.00 44.23 H new ATOM 0 HB3 LYS A 5 3.941 -6.388 -4.271 1.00 44.23 H new ATOM 0 HG2 LYS A 5 4.980 -4.340 -4.342 1.00 42.24 H new ATOM 0 HG3 LYS A 5 3.765 -3.559 -3.349 1.00 42.24 H new ATOM 0 HD2 LYS A 5 5.505 -3.617 -1.834 1.00 63.44 H new ATOM 0 HD3 LYS A 5 4.742 -5.147 -1.448 1.00 63.44 H new ATOM 0 HE2 LYS A 5 6.344 -6.388 -2.753 1.00 23.23 H new ATOM 0 HE3 LYS A 5 6.966 -4.933 -3.507 1.00 23.23 H new ATOM 0 HZ1 LYS A 5 8.439 -5.719 -1.770 1.00 0.10 H new ATOM 0 HZ2 LYS A 5 7.800 -4.204 -1.346 1.00 0.10 H new ATOM 0 HZ3 LYS A 5 7.197 -5.614 -0.616 1.00 0.10 H new ATOM 95 N ILE A 6 1.296 -3.144 -3.444 1.00 34.32 N ATOM 96 CA ILE A 6 0.599 -2.204 -2.574 1.00 71.45 C ATOM 97 C ILE A 6 -0.831 -2.660 -2.306 1.00 32.53 C ATOM 98 O ILE A 6 -1.378 -2.419 -1.230 1.00 33.33 O ATOM 99 CB ILE A 6 0.569 -0.790 -3.184 1.00 32.23 C ATOM 100 CG1 ILE A 6 -0.226 -0.791 -4.491 1.00 71.21 C ATOM 101 CG2 ILE A 6 1.984 -0.284 -3.418 1.00 63.44 C ATOM 102 CD1 ILE A 6 -1.690 -0.458 -4.308 1.00 51.44 C ATOM 0 H ILE A 6 1.753 -2.715 -4.249 1.00 34.32 H new ATOM 0 HA ILE A 6 1.150 -2.174 -1.634 1.00 71.45 H new ATOM 0 HB ILE A 6 0.076 -0.118 -2.482 1.00 32.23 H new ATOM 0 HG12 ILE A 6 0.219 -0.071 -5.178 1.00 71.21 H new ATOM 0 HG13 ILE A 6 -0.141 -1.772 -4.958 1.00 71.21 H new ATOM 0 HG21 ILE A 6 1.946 0.716 -3.849 1.00 63.44 H new ATOM 0 HG22 ILE A 6 2.520 -0.250 -2.469 1.00 63.44 H new ATOM 0 HG23 ILE A 6 2.502 -0.955 -4.103 1.00 63.44 H new ATOM 0 HD11 ILE A 6 -2.191 -0.477 -5.276 1.00 51.44 H new ATOM 0 HD12 ILE A 6 -2.150 -1.192 -3.646 1.00 51.44 H new ATOM 0 HD13 ILE A 6 -1.785 0.535 -3.870 1.00 51.44 H new ATOM 114 N TRP A 7 -1.430 -3.322 -3.290 1.00 1.34 N ATOM 115 CA TRP A 7 -2.797 -3.814 -3.159 1.00 3.24 C ATOM 116 C TRP A 7 -2.854 -5.022 -2.230 1.00 44.13 C ATOM 117 O TRP A 7 -3.613 -5.037 -1.261 1.00 64.11 O ATOM 118 CB TRP A 7 -3.361 -4.183 -4.531 1.00 55.43 C ATOM 119 CG TRP A 7 -4.859 -4.223 -4.566 1.00 53.51 C ATOM 120 CD1 TRP A 7 -5.658 -5.292 -4.278 1.00 24.50 C ATOM 121 CD2 TRP A 7 -5.737 -3.145 -4.911 1.00 35.45 C ATOM 122 NE1 TRP A 7 -6.979 -4.945 -4.422 1.00 73.45 N ATOM 123 CE2 TRP A 7 -7.055 -3.633 -4.809 1.00 30.41 C ATOM 124 CE3 TRP A 7 -5.539 -1.816 -5.293 1.00 14.04 C ATOM 125 CZ2 TRP A 7 -8.166 -2.838 -5.077 1.00 42.02 C ATOM 126 CZ3 TRP A 7 -6.643 -1.028 -5.559 1.00 1.12 C ATOM 127 CH2 TRP A 7 -7.942 -1.540 -5.449 1.00 75.24 C ATOM 0 H TRP A 7 -0.991 -3.530 -4.187 1.00 1.34 H new ATOM 0 HA TRP A 7 -3.404 -3.018 -2.727 1.00 3.24 H new ATOM 0 HB2 TRP A 7 -3.007 -3.462 -5.268 1.00 55.43 H new ATOM 0 HB3 TRP A 7 -2.972 -5.157 -4.826 1.00 55.43 H new ATOM 0 HD1 TRP A 7 -5.303 -6.268 -3.980 1.00 24.50 H new ATOM 0 HE1 TRP A 7 -7.775 -5.564 -4.266 1.00 73.45 H new ATOM 0 HE3 TRP A 7 -4.541 -1.412 -5.379 1.00 14.04 H new ATOM 0 HZ2 TRP A 7 -9.168 -3.231 -4.994 1.00 42.02 H new ATOM 0 HZ3 TRP A 7 -6.501 0.000 -5.857 1.00 1.12 H new ATOM 0 HH2 TRP A 7 -8.784 -0.898 -5.662 1.00 75.24 H new ATOM 138 N PHE A 8 -2.046 -6.033 -2.532 1.00 74.55 N ATOM 139 CA PHE A 8 -2.006 -7.247 -1.725 1.00 10.13 C ATOM 140 C PHE A 8 -1.585 -6.933 -0.292 1.00 50.20 C ATOM 141 O PHE A 8 -1.826 -7.720 0.623 1.00 40.13 O ATOM 142 CB PHE A 8 -1.042 -8.263 -2.340 1.00 41.04 C ATOM 143 CG PHE A 8 -1.720 -9.506 -2.841 1.00 54.25 C ATOM 144 CD1 PHE A 8 -1.515 -10.724 -2.215 1.00 23.15 C ATOM 145 CD2 PHE A 8 -2.563 -9.456 -3.940 1.00 14.20 C ATOM 146 CE1 PHE A 8 -2.138 -11.870 -2.673 1.00 2.42 C ATOM 147 CE2 PHE A 8 -3.190 -10.598 -4.402 1.00 45.25 C ATOM 148 CZ PHE A 8 -2.976 -11.806 -3.769 1.00 25.41 C ATOM 0 H PHE A 8 -1.410 -6.036 -3.330 1.00 74.55 H new ATOM 0 HA PHE A 8 -3.009 -7.674 -1.706 1.00 10.13 H new ATOM 0 HB2 PHE A 8 -0.508 -7.792 -3.166 1.00 41.04 H new ATOM 0 HB3 PHE A 8 -0.296 -8.541 -1.595 1.00 41.04 H new ATOM 0 HD1 PHE A 8 -0.860 -10.779 -1.358 1.00 23.15 H new ATOM 0 HD2 PHE A 8 -2.732 -8.514 -4.441 1.00 14.20 H new ATOM 0 HE1 PHE A 8 -1.970 -12.813 -2.175 1.00 2.42 H new ATOM 0 HE2 PHE A 8 -3.847 -10.545 -5.258 1.00 45.25 H new ATOM 0 HZ PHE A 8 -3.463 -12.700 -4.130 1.00 25.41 H new ATOM 158 N GLN A 9 -0.955 -5.777 -0.107 1.00 24.53 N ATOM 159 CA GLN A 9 -0.499 -5.360 1.214 1.00 43.22 C ATOM 160 C GLN A 9 -1.680 -4.998 2.108 1.00 1.40 C ATOM 161 O GLN A 9 -1.581 -5.045 3.333 1.00 25.13 O ATOM 162 CB GLN A 9 0.451 -4.167 1.095 1.00 40.41 C ATOM 163 CG GLN A 9 0.585 -3.365 2.380 1.00 62.42 C ATOM 164 CD GLN A 9 1.577 -2.225 2.256 1.00 74.31 C ATOM 165 OE1 GLN A 9 2.501 -2.276 1.443 1.00 35.35 O ATOM 166 NE2 GLN A 9 1.390 -1.187 3.063 1.00 74.51 N ATOM 0 H GLN A 9 -0.749 -5.114 -0.854 1.00 24.53 H new ATOM 0 HA GLN A 9 0.034 -6.196 1.668 1.00 43.22 H new ATOM 0 HB2 GLN A 9 1.436 -4.526 0.796 1.00 40.41 H new ATOM 0 HB3 GLN A 9 0.097 -3.509 0.301 1.00 40.41 H new ATOM 0 HG2 GLN A 9 -0.390 -2.964 2.657 1.00 62.42 H new ATOM 0 HG3 GLN A 9 0.898 -4.028 3.187 1.00 62.42 H new ATOM 0 HE21 GLN A 9 0.611 -1.187 3.722 1.00 74.51 H new ATOM 0 HE22 GLN A 9 2.025 -0.390 3.024 1.00 74.51 H new ATOM 175 N ASN A 10 -2.797 -4.635 1.486 1.00 32.22 N ATOM 176 CA ASN A 10 -3.998 -4.264 2.226 1.00 3.33 C ATOM 177 C ASN A 10 -4.475 -5.417 3.104 1.00 63.25 C ATOM 178 O ASN A 10 -5.310 -5.233 3.989 1.00 53.13 O ATOM 179 CB ASN A 10 -5.110 -3.849 1.260 1.00 24.15 C ATOM 180 CG ASN A 10 -4.878 -2.472 0.668 1.00 24.44 C ATOM 181 OD1 ASN A 10 -3.809 -1.884 0.837 1.00 73.24 O ATOM 182 ND2 ASN A 10 -5.881 -1.952 -0.029 1.00 44.30 N ATOM 0 H ASN A 10 -2.896 -4.590 0.472 1.00 32.22 H new ATOM 0 HA ASN A 10 -3.751 -3.420 2.870 1.00 3.33 H new ATOM 0 HB2 ASN A 10 -5.180 -4.580 0.455 1.00 24.15 H new ATOM 0 HB3 ASN A 10 -6.066 -3.860 1.784 1.00 24.15 H new ATOM 0 HD21 ASN A 10 -5.784 -1.028 -0.451 1.00 44.30 H new ATOM 0 HD22 ASN A 10 -6.749 -2.476 -0.143 1.00 44.30 H new ATOM 189 N ARG A 11 -3.937 -6.606 2.852 1.00 75.45 N ATOM 190 CA ARG A 11 -4.308 -7.790 3.618 1.00 74.15 C ATOM 191 C ARG A 11 -3.092 -8.387 4.320 1.00 41.54 C ATOM 192 O ARG A 11 -3.069 -9.575 4.641 1.00 12.44 O ATOM 193 CB ARG A 11 -4.946 -8.837 2.702 1.00 13.23 C ATOM 194 CG ARG A 11 -4.008 -9.357 1.625 1.00 13.22 C ATOM 195 CD ARG A 11 -4.281 -10.819 1.307 1.00 14.41 C ATOM 196 NE ARG A 11 -5.651 -11.032 0.848 1.00 72.20 N ATOM 197 CZ ARG A 11 -6.112 -12.207 0.432 1.00 13.45 C ATOM 198 NH1 ARG A 11 -5.317 -13.268 0.419 1.00 13.41 N ATOM 199 NH2 ARG A 11 -7.371 -12.322 0.030 1.00 54.42 N ATOM 0 H ARG A 11 -3.243 -6.775 2.124 1.00 75.45 H new ATOM 0 HA ARG A 11 -5.032 -7.489 4.375 1.00 74.15 H new ATOM 0 HB2 ARG A 11 -5.291 -9.675 3.307 1.00 13.23 H new ATOM 0 HB3 ARG A 11 -5.826 -8.404 2.227 1.00 13.23 H new ATOM 0 HG2 ARG A 11 -4.123 -8.759 0.721 1.00 13.22 H new ATOM 0 HG3 ARG A 11 -2.975 -9.242 1.954 1.00 13.22 H new ATOM 0 HD2 ARG A 11 -3.585 -11.160 0.541 1.00 14.41 H new ATOM 0 HD3 ARG A 11 -4.098 -11.424 2.195 1.00 14.41 H new ATOM 0 HE ARG A 11 -6.289 -10.236 0.847 1.00 72.20 H new ATOM 0 HH11 ARG A 11 -4.349 -13.184 0.729 1.00 13.41 H new ATOM 0 HH12 ARG A 11 -5.674 -14.169 0.099 1.00 13.41 H new ATOM 0 HH21 ARG A 11 -7.986 -11.508 0.040 1.00 54.42 H new ATOM 0 HH22 ARG A 11 -7.724 -13.224 -0.289 1.00 54.42 H new ATOM 213 N ARG A 12 -2.083 -7.554 4.553 1.00 2.14 N ATOM 214 CA ARG A 12 -0.863 -7.999 5.215 1.00 24.14 C ATOM 215 C ARG A 12 -0.628 -7.218 6.505 1.00 22.21 C ATOM 216 O ARG A 12 -0.094 -7.752 7.477 1.00 45.12 O ATOM 217 CB ARG A 12 0.338 -7.836 4.282 1.00 43.41 C ATOM 218 CG ARG A 12 0.166 -8.529 2.941 1.00 71.44 C ATOM 219 CD ARG A 12 0.473 -10.016 3.039 1.00 52.44 C ATOM 220 NE ARG A 12 1.003 -10.549 1.787 1.00 53.25 N ATOM 221 CZ ARG A 12 1.250 -11.838 1.583 1.00 4.11 C ATOM 222 NH1 ARG A 12 1.017 -12.721 2.544 1.00 12.12 N ATOM 223 NH2 ARG A 12 1.732 -12.246 0.416 1.00 22.11 N ATOM 0 H ARG A 12 -2.086 -6.568 4.293 1.00 2.14 H new ATOM 0 HA ARG A 12 -0.980 -9.054 5.465 1.00 24.14 H new ATOM 0 HB2 ARG A 12 0.514 -6.774 4.112 1.00 43.41 H new ATOM 0 HB3 ARG A 12 1.226 -8.232 4.775 1.00 43.41 H new ATOM 0 HG2 ARG A 12 -0.855 -8.390 2.587 1.00 71.44 H new ATOM 0 HG3 ARG A 12 0.825 -8.068 2.205 1.00 71.44 H new ATOM 0 HD2 ARG A 12 1.194 -10.185 3.839 1.00 52.44 H new ATOM 0 HD3 ARG A 12 -0.435 -10.557 3.308 1.00 52.44 H new ATOM 0 HE ARG A 12 1.194 -9.896 1.027 1.00 53.25 H new ATOM 0 HH11 ARG A 12 0.647 -12.411 3.443 1.00 12.12 H new ATOM 0 HH12 ARG A 12 1.208 -13.710 2.385 1.00 12.12 H new ATOM 0 HH21 ARG A 12 1.913 -11.569 -0.326 1.00 22.11 H new ATOM 0 HH22 ARG A 12 1.921 -13.236 0.260 1.00 22.11 H new ATOM 237 N MET A 13 -1.031 -5.952 6.506 1.00 44.34 N ATOM 238 CA MET A 13 -0.864 -5.098 7.676 1.00 15.30 C ATOM 239 C MET A 13 -1.308 -5.821 8.944 1.00 51.32 C ATOM 240 O MET A 13 -0.480 -6.284 9.729 1.00 74.45 O ATOM 241 CB MET A 13 -1.663 -3.804 7.507 1.00 3.41 C ATOM 242 CG MET A 13 -2.881 -3.954 6.611 1.00 53.21 C ATOM 243 SD MET A 13 -4.239 -2.872 7.098 1.00 33.41 S ATOM 244 CE MET A 13 -3.684 -1.308 6.426 1.00 2.33 C ATOM 0 H MET A 13 -1.475 -5.495 5.710 1.00 44.34 H new ATOM 0 HA MET A 13 0.194 -4.854 7.769 1.00 15.30 H new ATOM 0 HB2 MET A 13 -1.985 -3.455 8.488 1.00 3.41 H new ATOM 0 HB3 MET A 13 -1.010 -3.035 7.093 1.00 3.41 H new ATOM 0 HG2 MET A 13 -2.599 -3.735 5.581 1.00 53.21 H new ATOM 0 HG3 MET A 13 -3.220 -4.990 6.636 1.00 53.21 H new ATOM 0 HE1 MET A 13 -4.421 -0.535 6.646 1.00 2.33 H new ATOM 0 HE2 MET A 13 -2.729 -1.037 6.876 1.00 2.33 H new ATOM 0 HE3 MET A 13 -3.564 -1.398 5.346 1.00 2.33 H new ATOM 254 N LYS A 14 -2.619 -5.913 9.139 1.00 72.33 N ATOM 255 CA LYS A 14 -3.174 -6.581 10.311 1.00 43.45 C ATOM 256 C LYS A 14 -2.934 -8.086 10.244 1.00 1.51 C ATOM 257 O LYS A 14 -3.139 -8.800 11.225 1.00 14.13 O ATOM 258 CB LYS A 14 -4.673 -6.297 10.423 1.00 54.25 C ATOM 259 CG LYS A 14 -5.004 -4.821 10.566 1.00 31.43 C ATOM 260 CD LYS A 14 -6.130 -4.597 11.562 1.00 42.31 C ATOM 261 CE LYS A 14 -7.492 -4.682 10.891 1.00 13.51 C ATOM 262 NZ LYS A 14 -8.345 -3.504 11.216 1.00 64.32 N ATOM 0 H LYS A 14 -3.318 -5.533 8.500 1.00 72.33 H new ATOM 0 HA LYS A 14 -2.670 -6.190 11.194 1.00 43.45 H new ATOM 0 HB2 LYS A 14 -5.176 -6.689 9.539 1.00 54.25 H new ATOM 0 HB3 LYS A 14 -5.073 -6.835 11.282 1.00 54.25 H new ATOM 0 HG2 LYS A 14 -4.116 -4.278 10.890 1.00 31.43 H new ATOM 0 HG3 LYS A 14 -5.289 -4.415 9.595 1.00 31.43 H new ATOM 0 HD2 LYS A 14 -6.068 -5.340 12.357 1.00 42.31 H new ATOM 0 HD3 LYS A 14 -6.014 -3.620 12.030 1.00 42.31 H new ATOM 0 HE2 LYS A 14 -7.361 -4.749 9.811 1.00 13.51 H new ATOM 0 HE3 LYS A 14 -7.997 -5.595 11.208 1.00 13.51 H new ATOM 0 HZ1 LYS A 14 -9.265 -3.599 10.740 1.00 64.32 H new ATOM 0 HZ2 LYS A 14 -8.491 -3.454 12.244 1.00 64.32 H new ATOM 0 HZ3 LYS A 14 -7.875 -2.635 10.891 1.00 64.32 H new ATOM 276 N TRP A 15 -2.497 -8.559 9.083 1.00 75.42 N ATOM 277 CA TRP A 15 -2.228 -9.980 8.890 1.00 53.11 C ATOM 278 C TRP A 15 -0.932 -10.387 9.582 1.00 72.23 C ATOM 279 O TRP A 15 -0.645 -11.575 9.736 1.00 53.41 O ATOM 280 CB TRP A 15 -2.149 -10.307 7.398 1.00 51.12 C ATOM 281 CG TRP A 15 -3.094 -11.392 6.976 1.00 4.44 C ATOM 282 CD1 TRP A 15 -2.765 -12.660 6.590 1.00 14.30 C ATOM 283 CD2 TRP A 15 -4.520 -11.303 6.897 1.00 14.44 C ATOM 284 NE1 TRP A 15 -3.902 -13.364 6.275 1.00 33.45 N ATOM 285 CE2 TRP A 15 -4.992 -12.555 6.457 1.00 51.44 C ATOM 286 CE3 TRP A 15 -5.445 -10.288 7.158 1.00 74.21 C ATOM 287 CZ2 TRP A 15 -6.347 -12.816 6.270 1.00 0.35 C ATOM 288 CZ3 TRP A 15 -6.790 -10.549 6.972 1.00 2.24 C ATOM 289 CH2 TRP A 15 -7.230 -11.804 6.533 1.00 35.30 C ATOM 0 H TRP A 15 -2.321 -7.981 8.261 1.00 75.42 H new ATOM 0 HA TRP A 15 -3.048 -10.544 9.335 1.00 53.11 H new ATOM 0 HB2 TRP A 15 -2.363 -9.405 6.824 1.00 51.12 H new ATOM 0 HB3 TRP A 15 -1.130 -10.607 7.153 1.00 51.12 H new ATOM 0 HD1 TRP A 15 -1.760 -13.051 6.540 1.00 14.30 H new ATOM 0 HE1 TRP A 15 -3.930 -14.333 5.957 1.00 33.45 H new ATOM 0 HE3 TRP A 15 -5.115 -9.318 7.499 1.00 74.21 H new ATOM 0 HZ2 TRP A 15 -6.689 -13.782 5.930 1.00 0.35 H new ATOM 0 HZ3 TRP A 15 -7.514 -9.772 7.169 1.00 2.24 H new ATOM 0 HH2 TRP A 15 -8.288 -11.977 6.399 1.00 35.30 H new ATOM 300 N LYS A 16 -0.152 -9.396 9.997 1.00 5.34 N ATOM 301 CA LYS A 16 1.114 -9.650 10.675 1.00 63.32 C ATOM 302 C LYS A 16 0.923 -10.615 11.841 1.00 41.02 C ATOM 303 O LYS A 16 1.799 -11.428 12.138 1.00 74.14 O ATOM 304 CB LYS A 16 1.720 -8.338 11.179 1.00 73.24 C ATOM 305 CG LYS A 16 0.960 -7.725 12.342 1.00 21.23 C ATOM 306 CD LYS A 16 0.936 -6.208 12.255 1.00 32.41 C ATOM 307 CE LYS A 16 1.918 -5.578 13.231 1.00 35.11 C ATOM 308 NZ LYS A 16 1.711 -4.108 13.354 1.00 22.51 N ATOM 0 H LYS A 16 -0.374 -8.408 9.876 1.00 5.34 H new ATOM 0 HA LYS A 16 1.796 -10.105 9.957 1.00 63.32 H new ATOM 0 HB2 LYS A 16 2.751 -8.517 11.484 1.00 73.24 H new ATOM 0 HB3 LYS A 16 1.750 -7.622 10.358 1.00 73.24 H new ATOM 0 HG2 LYS A 16 -0.061 -8.106 12.352 1.00 21.23 H new ATOM 0 HG3 LYS A 16 1.423 -8.029 13.281 1.00 21.23 H new ATOM 0 HD2 LYS A 16 1.181 -5.897 11.239 1.00 32.41 H new ATOM 0 HD3 LYS A 16 -0.070 -5.846 12.465 1.00 32.41 H new ATOM 0 HE2 LYS A 16 1.806 -6.044 14.210 1.00 35.11 H new ATOM 0 HE3 LYS A 16 2.937 -5.775 12.899 1.00 35.11 H new ATOM 0 HZ1 LYS A 16 2.399 -3.716 14.028 1.00 22.51 H new ATOM 0 HZ2 LYS A 16 1.842 -3.660 12.425 1.00 22.51 H new ATOM 0 HZ3 LYS A 16 0.747 -3.921 13.695 1.00 22.51 H new ATOM 322 N LYS A 17 -0.228 -10.521 12.498 1.00 2.41 N ATOM 323 CA LYS A 17 -0.536 -11.386 13.630 1.00 31.31 C ATOM 324 C LYS A 17 -0.568 -12.850 13.203 1.00 73.14 C ATOM 325 O LYS A 17 0.373 -13.602 13.457 1.00 30.00 O ATOM 326 CB LYS A 17 -1.881 -10.994 14.247 1.00 62.41 C ATOM 327 CG LYS A 17 -3.076 -11.366 13.386 1.00 0.14 C ATOM 328 CD LYS A 17 -3.810 -12.575 13.943 1.00 45.31 C ATOM 329 CE LYS A 17 -4.538 -13.338 12.847 1.00 13.52 C ATOM 330 NZ LYS A 17 -5.552 -14.276 13.404 1.00 2.44 N ATOM 0 H LYS A 17 -0.963 -9.854 12.265 1.00 2.41 H new ATOM 0 HA LYS A 17 0.249 -11.260 14.376 1.00 31.31 H new ATOM 0 HB2 LYS A 17 -1.980 -11.477 15.219 1.00 62.41 H new ATOM 0 HB3 LYS A 17 -1.891 -9.918 14.423 1.00 62.41 H new ATOM 0 HG2 LYS A 17 -3.760 -10.520 13.326 1.00 0.14 H new ATOM 0 HG3 LYS A 17 -2.742 -11.578 12.370 1.00 0.14 H new ATOM 0 HD2 LYS A 17 -3.100 -13.237 14.438 1.00 45.31 H new ATOM 0 HD3 LYS A 17 -4.525 -12.251 14.699 1.00 45.31 H new ATOM 0 HE2 LYS A 17 -5.027 -12.632 12.176 1.00 13.52 H new ATOM 0 HE3 LYS A 17 -3.815 -13.896 12.251 1.00 13.52 H new ATOM 0 HZ1 LYS A 17 -6.026 -14.777 12.626 1.00 2.44 H new ATOM 0 HZ2 LYS A 17 -5.083 -14.966 14.025 1.00 2.44 H new ATOM 0 HZ3 LYS A 17 -6.256 -13.741 13.951 1.00 2.44 H new TER 344 LYS A 17