USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=3 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 10 ASN : amide:sc= 0 K(o=-0.15,f=-1.8) USER MOD Set 1.2: A 14 LYS NZ :NH3+ 137:sc= -0.146 (180deg=-1.75!) USER MOD Single : A 1 ASP N :NH3+ 132:sc= 0.517! (180deg=-0.352) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -1.2 X(o=-1.2,f=-0.73) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 157:sc= -0.086 (180deg=-0.513) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 7.098 -4.893 -2.519 1.00 52.51 N ATOM 2 CA ASP A 1 6.128 -3.904 -2.976 1.00 34.14 C ATOM 3 C ASP A 1 6.693 -3.079 -4.127 1.00 4.52 C ATOM 4 O ASP A 1 7.774 -2.499 -4.016 1.00 30.24 O ATOM 5 CB ASP A 1 5.723 -2.984 -1.822 1.00 65.33 C ATOM 6 CG ASP A 1 6.874 -2.702 -0.877 1.00 2.05 C ATOM 7 OD1 ASP A 1 7.429 -1.585 -0.934 1.00 45.41 O ATOM 8 OD2 ASP A 1 7.219 -3.598 -0.078 1.00 50.02 O ATOM 0 H1 ASP A 1 7.169 -4.856 -1.482 1.00 52.51 H new ATOM 0 H2 ASP A 1 6.790 -5.842 -2.812 1.00 52.51 H new ATOM 0 H3 ASP A 1 8.028 -4.686 -2.937 1.00 52.51 H new ATOM 0 HA ASP A 1 5.246 -4.435 -3.333 1.00 34.14 H new ATOM 0 HB2 ASP A 1 5.349 -2.043 -2.225 1.00 65.33 H new ATOM 0 HB3 ASP A 1 4.904 -3.441 -1.267 1.00 65.33 H new ATOM 13 N ARG A 2 5.957 -3.030 -5.232 1.00 33.51 N ATOM 14 CA ARG A 2 6.386 -2.278 -6.404 1.00 42.13 C ATOM 15 C ARG A 2 5.372 -1.193 -6.755 1.00 63.05 C ATOM 16 O ARG A 2 5.602 -0.011 -6.503 1.00 3.22 O ATOM 17 CB ARG A 2 6.578 -3.217 -7.597 1.00 5.51 C ATOM 18 CG ARG A 2 8.017 -3.669 -7.790 1.00 75.20 C ATOM 19 CD ARG A 2 8.649 -3.011 -9.006 1.00 3.20 C ATOM 20 NE ARG A 2 8.629 -1.554 -8.912 1.00 53.51 N ATOM 21 CZ ARG A 2 9.253 -0.753 -9.769 1.00 54.01 C ATOM 22 NH1 ARG A 2 9.942 -1.266 -10.779 1.00 1.22 N ATOM 23 NH2 ARG A 2 9.187 0.564 -9.617 1.00 61.42 N ATOM 0 H ARG A 2 5.060 -3.503 -5.340 1.00 33.51 H new ATOM 0 HA ARG A 2 7.337 -1.800 -6.170 1.00 42.13 H new ATOM 0 HB2 ARG A 2 5.945 -4.094 -7.464 1.00 5.51 H new ATOM 0 HB3 ARG A 2 6.239 -2.714 -8.503 1.00 5.51 H new ATOM 0 HG2 ARG A 2 8.598 -3.426 -6.900 1.00 75.20 H new ATOM 0 HG3 ARG A 2 8.047 -4.753 -7.905 1.00 75.20 H new ATOM 0 HD2 ARG A 2 9.679 -3.353 -9.109 1.00 3.20 H new ATOM 0 HD3 ARG A 2 8.117 -3.324 -9.905 1.00 3.20 H new ATOM 0 HE ARG A 2 8.107 -1.128 -8.146 1.00 53.51 H new ATOM 0 HH11 ARG A 2 9.994 -2.278 -10.899 1.00 1.22 H new ATOM 0 HH12 ARG A 2 10.420 -0.649 -11.436 1.00 1.22 H new ATOM 0 HH21 ARG A 2 8.657 0.962 -8.842 1.00 61.42 H new ATOM 0 HH22 ARG A 2 9.666 1.178 -10.275 1.00 61.42 H new ATOM 37 N GLN A 3 4.251 -1.605 -7.339 1.00 44.53 N ATOM 38 CA GLN A 3 3.204 -0.667 -7.726 1.00 74.21 C ATOM 39 C GLN A 3 1.893 -0.992 -7.016 1.00 63.55 C ATOM 40 O GLN A 3 1.494 -0.298 -6.081 1.00 61.21 O ATOM 41 CB GLN A 3 2.998 -0.697 -9.241 1.00 54.35 C ATOM 42 CG GLN A 3 1.903 0.241 -9.725 1.00 70.10 C ATOM 43 CD GLN A 3 2.006 0.544 -11.207 1.00 24.32 C ATOM 44 OE1 GLN A 3 2.487 -0.278 -11.988 1.00 43.20 O ATOM 45 NE2 GLN A 3 1.554 1.728 -11.602 1.00 62.13 N ATOM 0 H GLN A 3 4.045 -2.581 -7.554 1.00 44.53 H new ATOM 0 HA GLN A 3 3.519 0.333 -7.429 1.00 74.21 H new ATOM 0 HB2 GLN A 3 3.935 -0.433 -9.732 1.00 54.35 H new ATOM 0 HB3 GLN A 3 2.754 -1.715 -9.546 1.00 54.35 H new ATOM 0 HG2 GLN A 3 0.930 -0.204 -9.516 1.00 70.10 H new ATOM 0 HG3 GLN A 3 1.954 1.174 -9.163 1.00 70.10 H new ATOM 0 HE21 GLN A 3 1.163 2.378 -10.920 1.00 62.13 H new ATOM 0 HE22 GLN A 3 1.597 1.988 -12.587 1.00 62.13 H new ATOM 54 N ILE A 4 1.229 -2.051 -7.468 1.00 30.15 N ATOM 55 CA ILE A 4 -0.036 -2.468 -6.875 1.00 22.01 C ATOM 56 C ILE A 4 0.191 -3.440 -5.722 1.00 3.43 C ATOM 57 O ILE A 4 -0.641 -3.559 -4.823 1.00 33.43 O ATOM 58 CB ILE A 4 -0.954 -3.132 -7.918 1.00 32.24 C ATOM 59 CG1 ILE A 4 -0.304 -4.405 -8.465 1.00 14.31 C ATOM 60 CG2 ILE A 4 -1.263 -2.161 -9.047 1.00 3.40 C ATOM 61 CD1 ILE A 4 -1.193 -5.176 -9.415 1.00 71.41 C ATOM 0 H ILE A 4 1.546 -2.635 -8.242 1.00 30.15 H new ATOM 0 HA ILE A 4 -0.520 -1.567 -6.497 1.00 22.01 H new ATOM 0 HB ILE A 4 -1.892 -3.405 -7.434 1.00 32.24 H new ATOM 0 HG12 ILE A 4 0.620 -4.140 -8.979 1.00 14.31 H new ATOM 0 HG13 ILE A 4 -0.030 -5.051 -7.631 1.00 14.31 H new ATOM 0 HG21 ILE A 4 -1.913 -2.645 -9.776 1.00 3.40 H new ATOM 0 HG22 ILE A 4 -1.763 -1.281 -8.643 1.00 3.40 H new ATOM 0 HG23 ILE A 4 -0.335 -1.860 -9.532 1.00 3.40 H new ATOM 0 HD11 ILE A 4 -0.668 -6.066 -9.763 1.00 71.41 H new ATOM 0 HD12 ILE A 4 -2.106 -5.472 -8.899 1.00 71.41 H new ATOM 0 HD13 ILE A 4 -1.446 -4.547 -10.268 1.00 71.41 H new ATOM 73 N LYS A 5 1.325 -4.131 -5.753 1.00 24.23 N ATOM 74 CA LYS A 5 1.666 -5.091 -4.709 1.00 53.10 C ATOM 75 C LYS A 5 1.610 -4.439 -3.331 1.00 55.02 C ATOM 76 O LYS A 5 1.370 -5.110 -2.326 1.00 44.45 O ATOM 77 CB LYS A 5 3.061 -5.669 -4.955 1.00 30.42 C ATOM 78 CG LYS A 5 3.085 -6.779 -5.991 1.00 64.43 C ATOM 79 CD LYS A 5 4.078 -6.483 -7.103 1.00 2.23 C ATOM 80 CE LYS A 5 3.713 -7.214 -8.386 1.00 2.53 C ATOM 81 NZ LYS A 5 3.264 -6.274 -9.450 1.00 62.25 N ATOM 0 H LYS A 5 2.024 -4.044 -6.490 1.00 24.23 H new ATOM 0 HA LYS A 5 0.934 -5.898 -4.740 1.00 53.10 H new ATOM 0 HB2 LYS A 5 3.725 -4.868 -5.278 1.00 30.42 H new ATOM 0 HB3 LYS A 5 3.457 -6.052 -4.015 1.00 30.42 H new ATOM 0 HG2 LYS A 5 3.347 -7.721 -5.510 1.00 64.43 H new ATOM 0 HG3 LYS A 5 2.089 -6.903 -6.415 1.00 64.43 H new ATOM 0 HD2 LYS A 5 4.107 -5.410 -7.290 1.00 2.23 H new ATOM 0 HD3 LYS A 5 5.078 -6.778 -6.787 1.00 2.23 H new ATOM 0 HE2 LYS A 5 4.575 -7.779 -8.740 1.00 2.53 H new ATOM 0 HE3 LYS A 5 2.922 -7.935 -8.181 1.00 2.53 H new ATOM 0 HZ1 LYS A 5 3.024 -6.810 -10.308 1.00 62.25 H new ATOM 0 HZ2 LYS A 5 2.426 -5.753 -9.122 1.00 62.25 H new ATOM 0 HZ3 LYS A 5 4.028 -5.601 -9.664 1.00 62.25 H new ATOM 95 N ILE A 6 1.830 -3.129 -3.292 1.00 32.21 N ATOM 96 CA ILE A 6 1.801 -2.388 -2.037 1.00 44.44 C ATOM 97 C ILE A 6 0.481 -2.598 -1.304 1.00 51.23 C ATOM 98 O ILE A 6 0.434 -2.587 -0.074 1.00 52.43 O ATOM 99 CB ILE A 6 2.012 -0.880 -2.270 1.00 2.20 C ATOM 100 CG1 ILE A 6 0.845 -0.297 -3.070 1.00 4.11 C ATOM 101 CG2 ILE A 6 3.330 -0.634 -2.989 1.00 50.05 C ATOM 102 CD1 ILE A 6 -0.255 0.274 -2.204 1.00 14.32 C ATOM 0 H ILE A 6 2.030 -2.559 -4.114 1.00 32.21 H new ATOM 0 HA ILE A 6 2.618 -2.771 -1.425 1.00 44.44 H new ATOM 0 HB ILE A 6 2.050 -0.380 -1.302 1.00 2.20 H new ATOM 0 HG12 ILE A 6 1.222 0.486 -3.728 1.00 4.11 H new ATOM 0 HG13 ILE A 6 0.427 -1.076 -3.708 1.00 4.11 H new ATOM 0 HG21 ILE A 6 3.464 0.436 -3.146 1.00 50.05 H new ATOM 0 HG22 ILE A 6 4.152 -1.018 -2.384 1.00 50.05 H new ATOM 0 HG23 ILE A 6 3.320 -1.144 -3.952 1.00 50.05 H new ATOM 0 HD11 ILE A 6 -1.049 0.669 -2.838 1.00 14.32 H new ATOM 0 HD12 ILE A 6 -0.659 -0.511 -1.564 1.00 14.32 H new ATOM 0 HD13 ILE A 6 0.148 1.075 -1.585 1.00 14.32 H new ATOM 114 N TRP A 7 -0.589 -2.791 -2.068 1.00 4.24 N ATOM 115 CA TRP A 7 -1.911 -3.006 -1.490 1.00 44.22 C ATOM 116 C TRP A 7 -1.991 -4.366 -0.806 1.00 73.14 C ATOM 117 O TRP A 7 -2.313 -4.458 0.378 1.00 32.04 O ATOM 118 CB TRP A 7 -2.986 -2.901 -2.573 1.00 42.10 C ATOM 119 CG TRP A 7 -4.366 -2.705 -2.023 1.00 31.34 C ATOM 120 CD1 TRP A 7 -5.246 -3.681 -1.652 1.00 34.24 C ATOM 121 CD2 TRP A 7 -5.024 -1.456 -1.783 1.00 71.52 C ATOM 122 NE1 TRP A 7 -6.412 -3.114 -1.196 1.00 72.30 N ATOM 123 CE2 TRP A 7 -6.301 -1.751 -1.266 1.00 2.13 C ATOM 124 CE3 TRP A 7 -4.659 -0.119 -1.953 1.00 43.54 C ATOM 125 CZ2 TRP A 7 -7.211 -0.756 -0.920 1.00 0.34 C ATOM 126 CZ3 TRP A 7 -5.563 0.868 -1.610 1.00 32.03 C ATOM 127 CH2 TRP A 7 -6.827 0.546 -1.097 1.00 22.32 C ATOM 0 H TRP A 7 -0.567 -2.803 -3.088 1.00 4.24 H new ATOM 0 HA TRP A 7 -2.084 -2.233 -0.741 1.00 44.22 H new ATOM 0 HB2 TRP A 7 -2.745 -2.069 -3.235 1.00 42.10 H new ATOM 0 HB3 TRP A 7 -2.970 -3.806 -3.180 1.00 42.10 H new ATOM 0 HD1 TRP A 7 -5.054 -4.742 -1.709 1.00 34.24 H new ATOM 0 HE1 TRP A 7 -7.228 -3.626 -0.860 1.00 72.30 H new ATOM 0 HE3 TRP A 7 -3.687 0.139 -2.346 1.00 43.54 H new ATOM 0 HZ2 TRP A 7 -8.186 -1.003 -0.526 1.00 0.34 H new ATOM 0 HZ3 TRP A 7 -5.291 1.905 -1.739 1.00 32.03 H new ATOM 0 HH2 TRP A 7 -7.511 1.340 -0.836 1.00 22.32 H new ATOM 138 N PHE A 8 -1.697 -5.421 -1.560 1.00 11.34 N ATOM 139 CA PHE A 8 -1.737 -6.777 -1.025 1.00 53.13 C ATOM 140 C PHE A 8 -0.698 -6.958 0.077 1.00 64.43 C ATOM 141 O PHE A 8 -0.829 -7.836 0.929 1.00 15.03 O ATOM 142 CB PHE A 8 -1.497 -7.795 -2.142 1.00 5.01 C ATOM 143 CG PHE A 8 -2.685 -8.669 -2.423 1.00 14.20 C ATOM 144 CD1 PHE A 8 -3.277 -8.674 -3.676 1.00 32.23 C ATOM 145 CD2 PHE A 8 -3.211 -9.485 -1.434 1.00 54.51 C ATOM 146 CE1 PHE A 8 -4.371 -9.477 -3.938 1.00 32.41 C ATOM 147 CE2 PHE A 8 -4.305 -10.290 -1.691 1.00 22.15 C ATOM 148 CZ PHE A 8 -4.886 -10.286 -2.943 1.00 52.45 C ATOM 0 H PHE A 8 -1.429 -5.363 -2.542 1.00 11.34 H new ATOM 0 HA PHE A 8 -2.726 -6.944 -0.597 1.00 53.13 H new ATOM 0 HB2 PHE A 8 -1.223 -7.264 -3.054 1.00 5.01 H new ATOM 0 HB3 PHE A 8 -0.649 -8.424 -1.873 1.00 5.01 H new ATOM 0 HD1 PHE A 8 -2.879 -8.043 -4.457 1.00 32.23 H new ATOM 0 HD2 PHE A 8 -2.761 -9.492 -0.452 1.00 54.51 H new ATOM 0 HE1 PHE A 8 -4.823 -9.472 -4.919 1.00 32.41 H new ATOM 0 HE2 PHE A 8 -4.705 -10.922 -0.912 1.00 22.15 H new ATOM 0 HZ PHE A 8 -5.741 -10.914 -3.145 1.00 52.45 H new ATOM 158 N GLN A 9 0.335 -6.123 0.051 1.00 44.52 N ATOM 159 CA GLN A 9 1.398 -6.192 1.047 1.00 43.55 C ATOM 160 C GLN A 9 0.847 -5.953 2.448 1.00 3.34 C ATOM 161 O GLN A 9 1.419 -6.410 3.437 1.00 62.43 O ATOM 162 CB GLN A 9 2.488 -5.165 0.732 1.00 11.12 C ATOM 163 CG GLN A 9 3.342 -4.797 1.935 1.00 42.15 C ATOM 164 CD GLN A 9 4.752 -4.397 1.548 1.00 43.31 C ATOM 165 OE1 GLN A 9 5.095 -3.214 1.543 1.00 23.14 O ATOM 166 NE2 GLN A 9 5.579 -5.383 1.221 1.00 42.12 N ATOM 0 H GLN A 9 0.459 -5.391 -0.648 1.00 44.52 H new ATOM 0 HA GLN A 9 1.830 -7.192 1.012 1.00 43.55 H new ATOM 0 HB2 GLN A 9 3.132 -5.560 -0.053 1.00 11.12 H new ATOM 0 HB3 GLN A 9 2.022 -4.262 0.338 1.00 11.12 H new ATOM 0 HG2 GLN A 9 2.870 -3.975 2.473 1.00 42.15 H new ATOM 0 HG3 GLN A 9 3.383 -5.644 2.619 1.00 42.15 H new ATOM 0 HE21 GLN A 9 5.253 -6.349 1.239 1.00 42.12 H new ATOM 0 HE22 GLN A 9 6.540 -5.174 0.952 1.00 42.12 H new ATOM 175 N ASN A 10 -0.267 -5.232 2.526 1.00 20.42 N ATOM 176 CA ASN A 10 -0.895 -4.932 3.808 1.00 41.13 C ATOM 177 C ASN A 10 -1.331 -6.212 4.513 1.00 33.32 C ATOM 178 O ASN A 10 -1.680 -6.195 5.694 1.00 53.43 O ATOM 179 CB ASN A 10 -2.100 -4.012 3.605 1.00 14.32 C ATOM 180 CG ASN A 10 -2.011 -2.749 4.441 1.00 31.51 C ATOM 181 OD1 ASN A 10 -2.849 -2.506 5.310 1.00 71.34 O ATOM 182 ND2 ASN A 10 -0.992 -1.939 4.182 1.00 63.05 N ATOM 0 H ASN A 10 -0.753 -4.845 1.717 1.00 20.42 H new ATOM 0 HA ASN A 10 -0.161 -4.426 4.435 1.00 41.13 H new ATOM 0 HB2 ASN A 10 -2.174 -3.743 2.551 1.00 14.32 H new ATOM 0 HB3 ASN A 10 -3.012 -4.551 3.862 1.00 14.32 H new ATOM 0 HD21 ASN A 10 -0.880 -1.075 4.712 1.00 63.05 H new ATOM 0 HD22 ASN A 10 -0.321 -2.180 3.453 1.00 63.05 H new ATOM 189 N ARG A 11 -1.308 -7.322 3.782 1.00 52.32 N ATOM 190 CA ARG A 11 -1.702 -8.611 4.337 1.00 62.11 C ATOM 191 C ARG A 11 -0.604 -9.174 5.235 1.00 34.04 C ATOM 192 O ARG A 11 -0.864 -10.013 6.098 1.00 73.21 O ATOM 193 CB ARG A 11 -2.013 -9.601 3.213 1.00 50.33 C ATOM 194 CG ARG A 11 -2.048 -11.050 3.669 1.00 24.03 C ATOM 195 CD ARG A 11 -3.027 -11.871 2.844 1.00 4.25 C ATOM 196 NE ARG A 11 -2.343 -12.761 1.910 1.00 31.22 N ATOM 197 CZ ARG A 11 -2.934 -13.786 1.306 1.00 22.21 C ATOM 198 NH1 ARG A 11 -4.213 -14.049 1.537 1.00 42.40 N ATOM 199 NH2 ARG A 11 -2.245 -14.551 0.469 1.00 70.13 N ATOM 0 H ARG A 11 -1.021 -7.354 2.804 1.00 52.32 H new ATOM 0 HA ARG A 11 -2.599 -8.461 4.938 1.00 62.11 H new ATOM 0 HB2 ARG A 11 -2.976 -9.345 2.771 1.00 50.33 H new ATOM 0 HB3 ARG A 11 -1.264 -9.494 2.429 1.00 50.33 H new ATOM 0 HG2 ARG A 11 -1.051 -11.482 3.588 1.00 24.03 H new ATOM 0 HG3 ARG A 11 -2.330 -11.095 4.721 1.00 24.03 H new ATOM 0 HD2 ARG A 11 -3.658 -12.460 3.510 1.00 4.25 H new ATOM 0 HD3 ARG A 11 -3.685 -11.201 2.291 1.00 4.25 H new ATOM 0 HE ARG A 11 -1.358 -12.586 1.711 1.00 31.22 H new ATOM 0 HH11 ARG A 11 -4.746 -13.464 2.180 1.00 42.40 H new ATOM 0 HH12 ARG A 11 -4.664 -14.837 1.072 1.00 42.40 H new ATOM 0 HH21 ARG A 11 -1.261 -14.352 0.289 1.00 70.13 H new ATOM 0 HH22 ARG A 11 -2.699 -15.338 0.006 1.00 70.13 H new ATOM 213 N ARG A 12 0.622 -8.707 5.026 1.00 0.34 N ATOM 214 CA ARG A 12 1.759 -9.165 5.816 1.00 51.32 C ATOM 215 C ARG A 12 1.537 -8.887 7.300 1.00 65.02 C ATOM 216 O ARG A 12 2.160 -9.512 8.158 1.00 74.42 O ATOM 217 CB ARG A 12 3.043 -8.480 5.344 1.00 23.41 C ATOM 218 CG ARG A 12 3.152 -7.026 5.774 1.00 72.44 C ATOM 219 CD ARG A 12 4.239 -6.297 5.000 1.00 54.32 C ATOM 220 NE ARG A 12 5.480 -6.197 5.762 1.00 64.40 N ATOM 221 CZ ARG A 12 6.651 -5.877 5.222 1.00 52.04 C ATOM 222 NH1 ARG A 12 6.738 -5.626 3.923 1.00 44.33 N ATOM 223 NH2 ARG A 12 7.737 -5.807 5.981 1.00 53.20 N ATOM 0 H ARG A 12 0.854 -8.012 4.316 1.00 0.34 H new ATOM 0 HA ARG A 12 1.857 -10.242 5.677 1.00 51.32 H new ATOM 0 HB2 ARG A 12 3.901 -9.030 5.731 1.00 23.41 H new ATOM 0 HB3 ARG A 12 3.094 -8.533 4.257 1.00 23.41 H new ATOM 0 HG2 ARG A 12 2.196 -6.527 5.618 1.00 72.44 H new ATOM 0 HG3 ARG A 12 3.368 -6.976 6.841 1.00 72.44 H new ATOM 0 HD2 ARG A 12 4.430 -6.820 4.063 1.00 54.32 H new ATOM 0 HD3 ARG A 12 3.891 -5.297 4.741 1.00 54.32 H new ATOM 0 HE ARG A 12 5.446 -6.383 6.764 1.00 64.40 H new ATOM 0 HH11 ARG A 12 5.905 -5.678 3.337 1.00 44.33 H new ATOM 0 HH12 ARG A 12 7.638 -5.380 3.510 1.00 44.33 H new ATOM 0 HH21 ARG A 12 7.674 -5.999 6.981 1.00 53.20 H new ATOM 0 HH22 ARG A 12 8.635 -5.561 5.565 1.00 53.20 H new ATOM 237 N MET A 13 0.647 -7.945 7.594 1.00 45.21 N ATOM 238 CA MET A 13 0.344 -7.585 8.974 1.00 32.11 C ATOM 239 C MET A 13 -1.116 -7.878 9.304 1.00 74.44 C ATOM 240 O MET A 13 -1.488 -8.001 10.471 1.00 2.01 O ATOM 241 CB MET A 13 0.646 -6.105 9.216 1.00 21.02 C ATOM 242 CG MET A 13 0.396 -5.227 8.001 1.00 41.02 C ATOM 243 SD MET A 13 0.737 -3.486 8.320 1.00 3.51 S ATOM 244 CE MET A 13 -0.925 -2.838 8.478 1.00 33.33 C ATOM 0 H MET A 13 0.123 -7.417 6.896 1.00 45.21 H new ATOM 0 HA MET A 13 0.974 -8.188 9.627 1.00 32.11 H new ATOM 0 HB2 MET A 13 0.033 -5.748 10.044 1.00 21.02 H new ATOM 0 HB3 MET A 13 1.687 -6.000 9.522 1.00 21.02 H new ATOM 0 HG2 MET A 13 1.020 -5.570 7.175 1.00 41.02 H new ATOM 0 HG3 MET A 13 -0.641 -5.338 7.685 1.00 41.02 H new ATOM 0 HE1 MET A 13 -0.881 -1.767 8.678 1.00 33.33 H new ATOM 0 HE2 MET A 13 -1.473 -3.012 7.552 1.00 33.33 H new ATOM 0 HE3 MET A 13 -1.434 -3.340 9.301 1.00 33.33 H new ATOM 254 N LYS A 14 -1.941 -7.989 8.268 1.00 72.52 N ATOM 255 CA LYS A 14 -3.361 -8.269 8.446 1.00 30.34 C ATOM 256 C LYS A 14 -3.599 -9.761 8.658 1.00 72.15 C ATOM 257 O LYS A 14 -4.541 -10.332 8.108 1.00 31.42 O ATOM 258 CB LYS A 14 -4.155 -7.782 7.232 1.00 65.22 C ATOM 259 CG LYS A 14 -5.480 -7.133 7.592 1.00 44.34 C ATOM 260 CD LYS A 14 -5.623 -5.764 6.947 1.00 21.20 C ATOM 261 CE LYS A 14 -6.046 -5.876 5.490 1.00 1.23 C ATOM 262 NZ LYS A 14 -5.486 -4.771 4.664 1.00 52.40 N ATOM 0 H LYS A 14 -1.650 -7.889 7.295 1.00 72.52 H new ATOM 0 HA LYS A 14 -3.702 -7.735 9.333 1.00 30.34 H new ATOM 0 HB2 LYS A 14 -3.549 -7.067 6.675 1.00 65.22 H new ATOM 0 HB3 LYS A 14 -4.342 -8.626 6.568 1.00 65.22 H new ATOM 0 HG2 LYS A 14 -6.300 -7.775 7.271 1.00 44.34 H new ATOM 0 HG3 LYS A 14 -5.557 -7.036 8.675 1.00 44.34 H new ATOM 0 HD2 LYS A 14 -6.359 -5.177 7.496 1.00 21.20 H new ATOM 0 HD3 LYS A 14 -4.675 -5.229 7.012 1.00 21.20 H new ATOM 0 HE2 LYS A 14 -5.715 -6.834 5.088 1.00 1.23 H new ATOM 0 HE3 LYS A 14 -7.134 -5.862 5.426 1.00 1.23 H new ATOM 0 HZ1 LYS A 14 -5.137 -5.154 3.762 1.00 52.40 H new ATOM 0 HZ2 LYS A 14 -6.228 -4.067 4.477 1.00 52.40 H new ATOM 0 HZ3 LYS A 14 -4.701 -4.319 5.175 1.00 52.40 H new ATOM 276 N TRP A 15 -2.742 -10.385 9.457 1.00 44.12 N ATOM 277 CA TRP A 15 -2.860 -11.810 9.741 1.00 34.53 C ATOM 278 C TRP A 15 -3.246 -12.045 11.198 1.00 43.42 C ATOM 279 O TRP A 15 -3.898 -13.036 11.526 1.00 13.55 O ATOM 280 CB TRP A 15 -1.545 -12.526 9.427 1.00 12.54 C ATOM 281 CG TRP A 15 -1.557 -13.239 8.110 1.00 70.34 C ATOM 282 CD1 TRP A 15 -0.702 -13.042 7.063 1.00 23.52 C ATOM 283 CD2 TRP A 15 -2.470 -14.262 7.697 1.00 23.53 C ATOM 284 NE1 TRP A 15 -1.028 -13.882 6.025 1.00 2.32 N ATOM 285 CE2 TRP A 15 -2.108 -14.641 6.389 1.00 12.15 C ATOM 286 CE3 TRP A 15 -3.556 -14.897 8.306 1.00 25.32 C ATOM 287 CZ2 TRP A 15 -2.796 -15.624 5.682 1.00 4.25 C ATOM 288 CZ3 TRP A 15 -4.237 -15.872 7.603 1.00 21.40 C ATOM 289 CH2 TRP A 15 -3.855 -16.229 6.303 1.00 42.31 C ATOM 0 H TRP A 15 -1.957 -9.926 9.920 1.00 44.12 H new ATOM 0 HA TRP A 15 -3.647 -12.217 9.106 1.00 34.53 H new ATOM 0 HB2 TRP A 15 -0.734 -11.798 9.431 1.00 12.54 H new ATOM 0 HB3 TRP A 15 -1.333 -13.244 10.219 1.00 12.54 H new ATOM 0 HD1 TRP A 15 0.111 -12.331 7.052 1.00 23.52 H new ATOM 0 HE1 TRP A 15 -0.544 -13.932 5.129 1.00 2.32 H new ATOM 0 HE3 TRP A 15 -3.857 -14.630 9.308 1.00 25.32 H new ATOM 0 HZ2 TRP A 15 -2.504 -15.899 4.679 1.00 4.25 H new ATOM 0 HZ3 TRP A 15 -5.079 -16.368 8.064 1.00 21.40 H new ATOM 0 HH2 TRP A 15 -4.407 -16.997 5.781 1.00 42.31 H new ATOM 300 N LYS A 16 -2.838 -11.127 12.068 1.00 53.10 N ATOM 301 CA LYS A 16 -3.142 -11.232 13.490 1.00 21.12 C ATOM 302 C LYS A 16 -4.648 -11.307 13.721 1.00 61.11 C ATOM 303 O LYS A 16 -5.107 -11.859 14.721 1.00 24.41 O ATOM 304 CB LYS A 16 -2.558 -10.037 14.247 1.00 32.11 C ATOM 305 CG LYS A 16 -3.041 -8.694 13.728 1.00 43.30 C ATOM 306 CD LYS A 16 -4.238 -8.189 14.515 1.00 34.13 C ATOM 307 CE LYS A 16 -3.811 -7.524 15.814 1.00 11.45 C ATOM 308 NZ LYS A 16 -3.013 -6.291 15.570 1.00 43.44 N ATOM 0 H LYS A 16 -2.296 -10.302 11.813 1.00 53.10 H new ATOM 0 HA LYS A 16 -2.689 -12.149 13.866 1.00 21.12 H new ATOM 0 HB2 LYS A 16 -2.817 -10.124 15.302 1.00 32.11 H new ATOM 0 HB3 LYS A 16 -1.471 -10.073 14.182 1.00 32.11 H new ATOM 0 HG2 LYS A 16 -2.231 -7.967 13.789 1.00 43.30 H new ATOM 0 HG3 LYS A 16 -3.309 -8.785 12.675 1.00 43.30 H new ATOM 0 HD2 LYS A 16 -4.800 -7.478 13.909 1.00 34.13 H new ATOM 0 HD3 LYS A 16 -4.908 -9.021 14.734 1.00 34.13 H new ATOM 0 HE2 LYS A 16 -4.694 -7.274 16.402 1.00 11.45 H new ATOM 0 HE3 LYS A 16 -3.223 -8.226 16.405 1.00 11.45 H new ATOM 0 HZ1 LYS A 16 -3.070 -5.670 16.403 1.00 43.44 H new ATOM 0 HZ2 LYS A 16 -2.020 -6.548 15.397 1.00 43.44 H new ATOM 0 HZ3 LYS A 16 -3.391 -5.792 14.740 1.00 43.44 H new ATOM 322 N LYS A 17 -5.413 -10.749 12.789 1.00 71.52 N ATOM 323 CA LYS A 17 -6.868 -10.755 12.888 1.00 22.23 C ATOM 324 C LYS A 17 -7.448 -12.043 12.311 1.00 5.33 C ATOM 325 O LYS A 17 -7.421 -12.258 11.099 1.00 30.44 O ATOM 326 CB LYS A 17 -7.454 -9.546 12.156 1.00 73.10 C ATOM 327 CG LYS A 17 -8.217 -8.597 13.063 1.00 13.25 C ATOM 328 CD LYS A 17 -8.647 -7.341 12.323 1.00 64.53 C ATOM 329 CE LYS A 17 -10.013 -6.860 12.786 1.00 20.44 C ATOM 330 NZ LYS A 17 -10.491 -5.697 11.989 1.00 34.21 N ATOM 0 H LYS A 17 -5.049 -10.286 11.956 1.00 71.52 H new ATOM 0 HA LYS A 17 -7.136 -10.698 13.943 1.00 22.23 H new ATOM 0 HB2 LYS A 17 -6.646 -8.999 11.670 1.00 73.10 H new ATOM 0 HB3 LYS A 17 -8.121 -9.897 11.368 1.00 73.10 H new ATOM 0 HG2 LYS A 17 -9.096 -9.103 13.463 1.00 13.25 H new ATOM 0 HG3 LYS A 17 -7.592 -8.323 13.913 1.00 13.25 H new ATOM 0 HD2 LYS A 17 -7.910 -6.554 12.482 1.00 64.53 H new ATOM 0 HD3 LYS A 17 -8.674 -7.540 11.252 1.00 64.53 H new ATOM 0 HE2 LYS A 17 -10.732 -7.676 12.705 1.00 20.44 H new ATOM 0 HE3 LYS A 17 -9.963 -6.583 13.839 1.00 20.44 H new ATOM 0 HZ1 LYS A 17 -11.425 -5.399 12.336 1.00 34.21 H new ATOM 0 HZ2 LYS A 17 -9.818 -4.910 12.086 1.00 34.21 H new ATOM 0 HZ3 LYS A 17 -10.564 -5.969 10.988 1.00 34.21 H new TER 344 LYS A 17