USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 207 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 1 ARG N :NH3+ 142:sc= 0.0275 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.246 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HE2:sc= -1.55 K(o=-1.5,f=-2.1) USER MOD Single : A 9 ASN : amide:sc= -0.0663 X(o=-0.066,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -61:sc= 0.225 USER MOD Single : A 16 HIS : no HD1:sc= -0.367 X(o=-0.37,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.553 -0.046 -0.122 1.00 60.25 N ATOM 2 CA ARG A 1 2.008 -0.493 -1.434 1.00 4.45 C ATOM 3 C ARG A 1 3.252 -1.368 -1.308 1.00 74.41 C ATOM 4 O ARG A 1 4.112 -1.124 -0.462 1.00 60.13 O ATOM 5 CB ARG A 1 2.307 0.710 -2.330 1.00 44.40 C ATOM 6 CG ARG A 1 1.067 1.324 -2.959 1.00 44.22 C ATOM 7 CD ARG A 1 1.412 2.554 -3.785 1.00 21.21 C ATOM 8 NE ARG A 1 1.978 2.200 -5.084 1.00 31.31 N ATOM 9 CZ ARG A 1 1.268 1.673 -6.076 1.00 2.23 C ATOM 10 NH1 ARG A 1 -0.028 1.441 -5.918 1.00 4.43 N ATOM 11 NH2 ARG A 1 1.855 1.378 -7.229 1.00 33.12 N ATOM 0 H1 ARG A 1 1.212 0.934 -0.188 1.00 60.25 H new ATOM 0 H2 ARG A 1 0.780 -0.660 0.205 1.00 60.25 H new ATOM 0 H3 ARG A 1 2.342 -0.093 0.554 1.00 60.25 H new ATOM 0 HA ARG A 1 1.212 -1.085 -1.885 1.00 4.45 H new ATOM 0 HB2 ARG A 1 2.821 1.471 -1.743 1.00 44.40 H new ATOM 0 HB3 ARG A 1 2.991 0.402 -3.121 1.00 44.40 H new ATOM 0 HG2 ARG A 1 0.575 0.585 -3.592 1.00 44.22 H new ATOM 0 HG3 ARG A 1 0.358 1.596 -2.177 1.00 44.22 H new ATOM 0 HD2 ARG A 1 0.515 3.155 -3.932 1.00 21.21 H new ATOM 0 HD3 ARG A 1 2.123 3.172 -3.236 1.00 21.21 H new ATOM 0 HE ARG A 1 2.972 2.366 -5.238 1.00 31.31 H new ATOM 0 HH11 ARG A 1 -0.482 1.667 -5.033 1.00 4.43 H new ATOM 0 HH12 ARG A 1 -0.570 1.036 -6.681 1.00 4.43 H new ATOM 0 HH21 ARG A 1 2.852 1.556 -7.354 1.00 33.12 H new ATOM 0 HH22 ARG A 1 1.310 0.973 -7.990 1.00 33.12 H new ATOM 25 N TRP A 2 3.338 -2.388 -2.154 1.00 70.23 N ATOM 26 CA TRP A 2 4.476 -3.301 -2.138 1.00 13.24 C ATOM 27 C TRP A 2 5.277 -3.195 -3.430 1.00 64.01 C ATOM 28 O TRP A 2 4.905 -3.773 -4.451 1.00 51.44 O ATOM 29 CB TRP A 2 3.998 -4.740 -1.935 1.00 45.21 C ATOM 30 CG TRP A 2 4.765 -5.477 -0.878 1.00 54.44 C ATOM 31 CD1 TRP A 2 6.122 -5.553 -0.754 1.00 4.14 C ATOM 32 CD2 TRP A 2 4.217 -6.242 0.200 1.00 32.23 C ATOM 33 NE1 TRP A 2 6.452 -6.320 0.338 1.00 72.02 N ATOM 34 CE2 TRP A 2 5.301 -6.754 0.940 1.00 13.14 C ATOM 35 CE3 TRP A 2 2.917 -6.544 0.614 1.00 13.33 C ATOM 36 CZ2 TRP A 2 5.122 -7.550 2.068 1.00 34.14 C ATOM 37 CZ3 TRP A 2 2.741 -7.334 1.734 1.00 74.31 C ATOM 38 CH2 TRP A 2 3.838 -7.830 2.451 1.00 12.50 C ATOM 0 H TRP A 2 2.634 -2.604 -2.860 1.00 70.23 H new ATOM 0 HA TRP A 2 5.124 -3.020 -1.308 1.00 13.24 H new ATOM 0 HB2 TRP A 2 2.942 -4.730 -1.667 1.00 45.21 H new ATOM 0 HB3 TRP A 2 4.082 -5.280 -2.878 1.00 45.21 H new ATOM 0 HD1 TRP A 2 6.832 -5.080 -1.416 1.00 4.14 H new ATOM 0 HE1 TRP A 2 7.400 -6.532 0.649 1.00 72.02 H new ATOM 0 HE3 TRP A 2 2.065 -6.167 0.068 1.00 13.33 H new ATOM 0 HZ2 TRP A 2 5.967 -7.933 2.621 1.00 34.14 H new ATOM 0 HZ3 TRP A 2 1.740 -7.573 2.062 1.00 74.31 H new ATOM 0 HH2 TRP A 2 3.667 -8.445 3.322 1.00 12.50 H new ATOM 49 N SER A 3 6.380 -2.454 -3.379 1.00 33.11 N ATOM 50 CA SER A 3 7.232 -2.270 -4.548 1.00 22.24 C ATOM 51 C SER A 3 8.325 -3.333 -4.595 1.00 64.33 C ATOM 52 O SER A 3 9.427 -3.129 -4.085 1.00 64.13 O ATOM 53 CB SER A 3 7.861 -0.876 -4.532 1.00 4.21 C ATOM 54 OG SER A 3 6.958 0.085 -4.013 1.00 44.43 O ATOM 0 H SER A 3 6.704 -1.972 -2.541 1.00 33.11 H new ATOM 0 HA SER A 3 6.612 -2.371 -5.439 1.00 22.24 H new ATOM 0 HB2 SER A 3 8.769 -0.890 -3.928 1.00 4.21 H new ATOM 0 HB3 SER A 3 8.155 -0.595 -5.543 1.00 4.21 H new ATOM 0 HG SER A 3 7.384 0.967 -4.012 1.00 44.43 H new ATOM 60 N ILE A 4 8.012 -4.468 -5.211 1.00 73.12 N ATOM 61 CA ILE A 4 8.967 -5.563 -5.327 1.00 33.21 C ATOM 62 C ILE A 4 9.238 -5.904 -6.788 1.00 43.23 C ATOM 63 O ILE A 4 8.493 -6.662 -7.410 1.00 23.20 O ATOM 64 CB ILE A 4 8.466 -6.826 -4.602 1.00 33.13 C ATOM 65 CG1 ILE A 4 7.028 -7.144 -5.019 1.00 1.44 C ATOM 66 CG2 ILE A 4 8.557 -6.643 -3.094 1.00 45.22 C ATOM 67 CD1 ILE A 4 5.985 -6.477 -4.149 1.00 25.24 C ATOM 0 H ILE A 4 7.104 -4.653 -5.638 1.00 73.12 H new ATOM 0 HA ILE A 4 9.891 -5.226 -4.857 1.00 33.21 H new ATOM 0 HB ILE A 4 9.101 -7.665 -4.886 1.00 33.13 H new ATOM 0 HG12 ILE A 4 6.881 -6.832 -6.053 1.00 1.44 H new ATOM 0 HG13 ILE A 4 6.879 -8.223 -4.988 1.00 1.44 H new ATOM 0 HG21 ILE A 4 8.199 -7.544 -2.596 1.00 45.22 H new ATOM 0 HG22 ILE A 4 9.594 -6.460 -2.812 1.00 45.22 H new ATOM 0 HG23 ILE A 4 7.943 -5.794 -2.793 1.00 45.22 H new ATOM 0 HD11 ILE A 4 4.990 -6.747 -4.502 1.00 25.24 H new ATOM 0 HD12 ILE A 4 6.106 -6.808 -3.118 1.00 25.24 H new ATOM 0 HD13 ILE A 4 6.107 -5.395 -4.199 1.00 25.24 H new ATOM 79 N THR A 5 10.312 -5.339 -7.332 1.00 60.23 N ATOM 80 CA THR A 5 10.683 -5.583 -8.720 1.00 63.03 C ATOM 81 C THR A 5 10.844 -7.074 -8.993 1.00 32.33 C ATOM 82 O THR A 5 9.959 -7.711 -9.565 1.00 55.22 O ATOM 83 CB THR A 5 11.994 -4.862 -9.086 1.00 43.12 C ATOM 84 OG1 THR A 5 12.681 -5.585 -10.113 1.00 62.44 O ATOM 85 CG2 THR A 5 12.894 -4.724 -7.867 1.00 43.15 C ATOM 0 H THR A 5 10.940 -4.709 -6.832 1.00 60.23 H new ATOM 0 HA THR A 5 9.875 -5.189 -9.336 1.00 63.03 H new ATOM 0 HB THR A 5 11.745 -3.865 -9.449 1.00 43.12 H new ATOM 0 HG1 THR A 5 13.512 -5.119 -10.341 1.00 62.44 H new ATOM 0 HG21 THR A 5 13.814 -4.212 -8.150 1.00 43.15 H new ATOM 0 HG22 THR A 5 12.379 -4.148 -7.098 1.00 43.15 H new ATOM 0 HG23 THR A 5 13.135 -5.714 -7.478 1.00 43.15 H new ATOM 93 N THR A 6 11.979 -7.628 -8.579 1.00 23.15 N ATOM 94 CA THR A 6 12.256 -9.045 -8.778 1.00 41.13 C ATOM 95 C THR A 6 12.077 -9.828 -7.483 1.00 24.12 C ATOM 96 O THR A 6 11.644 -10.981 -7.498 1.00 41.41 O ATOM 97 CB THR A 6 13.685 -9.269 -9.307 1.00 43.04 C ATOM 98 OG1 THR A 6 13.690 -9.225 -10.739 1.00 4.34 O ATOM 99 CG2 THR A 6 14.234 -10.607 -8.834 1.00 51.34 C ATOM 0 H THR A 6 12.722 -7.116 -8.103 1.00 23.15 H new ATOM 0 HA THR A 6 11.542 -9.405 -9.518 1.00 41.13 H new ATOM 0 HB THR A 6 14.322 -8.475 -8.917 1.00 43.04 H new ATOM 0 HG1 THR A 6 14.602 -9.367 -11.067 1.00 4.34 H new ATOM 0 HG21 THR A 6 15.244 -10.743 -9.220 1.00 51.34 H new ATOM 0 HG22 THR A 6 14.256 -10.626 -7.744 1.00 51.34 H new ATOM 0 HG23 THR A 6 13.595 -11.412 -9.198 1.00 51.34 H new ATOM 107 N ILE A 7 12.413 -9.196 -6.364 1.00 11.55 N ATOM 108 CA ILE A 7 12.287 -9.834 -5.059 1.00 43.40 C ATOM 109 C ILE A 7 10.888 -10.407 -4.860 1.00 64.10 C ATOM 110 O ILE A 7 10.680 -11.287 -4.024 1.00 55.01 O ATOM 111 CB ILE A 7 12.592 -8.846 -3.917 1.00 41.24 C ATOM 112 CG1 ILE A 7 13.003 -9.604 -2.654 1.00 20.14 C ATOM 113 CG2 ILE A 7 11.383 -7.964 -3.643 1.00 60.01 C ATOM 114 CD1 ILE A 7 13.688 -8.734 -1.623 1.00 31.31 C ATOM 0 H ILE A 7 12.775 -8.243 -6.334 1.00 11.55 H new ATOM 0 HA ILE A 7 13.016 -10.644 -5.032 1.00 43.40 H new ATOM 0 HB ILE A 7 13.422 -8.207 -4.220 1.00 41.24 H new ATOM 0 HG12 ILE A 7 12.117 -10.055 -2.206 1.00 20.14 H new ATOM 0 HG13 ILE A 7 13.671 -10.420 -2.931 1.00 20.14 H new ATOM 0 HG21 ILE A 7 11.614 -7.271 -2.834 1.00 60.01 H new ATOM 0 HG22 ILE A 7 11.132 -7.401 -4.542 1.00 60.01 H new ATOM 0 HG23 ILE A 7 10.536 -8.587 -3.357 1.00 60.01 H new ATOM 0 HD11 ILE A 7 13.951 -9.338 -0.754 1.00 31.31 H new ATOM 0 HD12 ILE A 7 14.592 -8.303 -2.053 1.00 31.31 H new ATOM 0 HD13 ILE A 7 13.015 -7.933 -1.318 1.00 31.31 H new ATOM 126 N HIS A 8 9.933 -9.904 -5.635 1.00 73.10 N ATOM 127 CA HIS A 8 8.553 -10.368 -5.546 1.00 32.21 C ATOM 128 C HIS A 8 8.494 -11.892 -5.505 1.00 32.23 C ATOM 129 O HIS A 8 7.586 -12.472 -4.910 1.00 3.23 O ATOM 130 CB HIS A 8 7.740 -9.846 -6.731 1.00 35.52 C ATOM 131 CG HIS A 8 6.266 -10.078 -6.594 1.00 61.34 C ATOM 132 ND1 HIS A 8 5.368 -9.830 -7.611 1.00 30.31 N ATOM 133 CD2 HIS A 8 5.535 -10.540 -5.553 1.00 2.11 C ATOM 134 CE1 HIS A 8 4.148 -10.128 -7.200 1.00 42.30 C ATOM 135 NE2 HIS A 8 4.222 -10.561 -5.954 1.00 62.15 N ATOM 0 H HIS A 8 10.089 -9.175 -6.332 1.00 73.10 H new ATOM 0 HA HIS A 8 8.124 -9.980 -4.622 1.00 32.21 H new ATOM 0 HB2 HIS A 8 7.922 -8.777 -6.844 1.00 35.52 H new ATOM 0 HB3 HIS A 8 8.092 -10.328 -7.643 1.00 35.52 H new ATOM 0 HD1 HIS A 8 5.608 -9.473 -8.536 1.00 30.31 H new ATOM 0 HD2 HIS A 8 5.914 -10.837 -4.586 1.00 2.11 H new ATOM 0 HE1 HIS A 8 3.244 -10.034 -7.783 1.00 42.30 H new ATOM 143 N ASN A 9 9.467 -12.535 -6.142 1.00 2.31 N ATOM 144 CA ASN A 9 9.525 -13.992 -6.179 1.00 51.50 C ATOM 145 C ASN A 9 9.749 -14.563 -4.782 1.00 42.13 C ATOM 146 O ASN A 9 9.094 -15.525 -4.381 1.00 32.35 O ATOM 147 CB ASN A 9 10.641 -14.455 -7.117 1.00 44.20 C ATOM 148 CG ASN A 9 10.105 -15.045 -8.407 1.00 22.21 C ATOM 149 OD1 ASN A 9 10.005 -14.357 -9.423 1.00 64.40 O ATOM 150 ND2 ASN A 9 9.757 -16.326 -8.371 1.00 74.01 N ATOM 0 H ASN A 9 10.226 -12.070 -6.640 1.00 2.31 H new ATOM 0 HA ASN A 9 8.570 -14.360 -6.553 1.00 51.50 H new ATOM 0 HB2 ASN A 9 11.290 -13.611 -7.349 1.00 44.20 H new ATOM 0 HB3 ASN A 9 11.254 -15.198 -6.608 1.00 44.20 H new ATOM 0 HD21 ASN A 9 9.390 -16.778 -9.208 1.00 74.01 H new ATOM 0 HD22 ASN A 9 9.857 -16.858 -7.506 1.00 74.01 H new ATOM 157 N LEU A 10 10.679 -13.963 -4.046 1.00 75.53 N ATOM 158 CA LEU A 10 10.990 -14.412 -2.693 1.00 54.52 C ATOM 159 C LEU A 10 9.848 -14.086 -1.736 1.00 34.12 C ATOM 160 O LEU A 10 9.835 -14.540 -0.591 1.00 54.14 O ATOM 161 CB LEU A 10 12.283 -13.758 -2.203 1.00 70.22 C ATOM 162 CG LEU A 10 12.598 -13.926 -0.716 1.00 63.14 C ATOM 163 CD1 LEU A 10 12.650 -15.400 -0.345 1.00 12.12 C ATOM 164 CD2 LEU A 10 13.912 -13.240 -0.369 1.00 74.40 C ATOM 0 H LEU A 10 11.230 -13.165 -4.363 1.00 75.53 H new ATOM 0 HA LEU A 10 11.123 -15.494 -2.716 1.00 54.52 H new ATOM 0 HB2 LEU A 10 13.114 -14.166 -2.778 1.00 70.22 H new ATOM 0 HB3 LEU A 10 12.235 -12.692 -2.426 1.00 70.22 H new ATOM 0 HG LEU A 10 11.802 -13.455 -0.140 1.00 63.14 H new ATOM 0 HD11 LEU A 10 12.875 -15.500 0.717 1.00 12.12 H new ATOM 0 HD12 LEU A 10 11.686 -15.863 -0.557 1.00 12.12 H new ATOM 0 HD13 LEU A 10 13.426 -15.895 -0.929 1.00 12.12 H new ATOM 0 HD21 LEU A 10 14.121 -13.369 0.693 1.00 74.40 H new ATOM 0 HD22 LEU A 10 14.719 -13.682 -0.954 1.00 74.40 H new ATOM 0 HD23 LEU A 10 13.839 -12.177 -0.597 1.00 74.40 H new ATOM 176 N PHE A 11 8.889 -13.299 -2.212 1.00 51.15 N ATOM 177 CA PHE A 11 7.741 -12.914 -1.399 1.00 43.44 C ATOM 178 C PHE A 11 6.503 -13.714 -1.792 1.00 61.04 C ATOM 179 O PHE A 11 5.727 -14.138 -0.936 1.00 23.13 O ATOM 180 CB PHE A 11 7.463 -11.416 -1.549 1.00 22.43 C ATOM 181 CG PHE A 11 8.385 -10.552 -0.737 1.00 51.31 C ATOM 182 CD1 PHE A 11 8.165 -10.363 0.618 1.00 63.30 C ATOM 183 CD2 PHE A 11 9.471 -9.928 -1.329 1.00 41.30 C ATOM 184 CE1 PHE A 11 9.012 -9.567 1.367 1.00 75.53 C ATOM 185 CE2 PHE A 11 10.321 -9.131 -0.585 1.00 41.12 C ATOM 186 CZ PHE A 11 10.091 -8.952 0.765 1.00 44.52 C ATOM 0 H PHE A 11 8.884 -12.915 -3.157 1.00 51.15 H new ATOM 0 HA PHE A 11 7.976 -13.131 -0.357 1.00 43.44 H new ATOM 0 HB2 PHE A 11 7.552 -11.141 -2.600 1.00 22.43 H new ATOM 0 HB3 PHE A 11 6.434 -11.214 -1.253 1.00 22.43 H new ATOM 0 HD1 PHE A 11 7.323 -10.843 1.094 1.00 63.30 H new ATOM 0 HD2 PHE A 11 9.656 -10.066 -2.384 1.00 41.30 H new ATOM 0 HE1 PHE A 11 8.829 -9.427 2.422 1.00 75.53 H new ATOM 0 HE2 PHE A 11 11.164 -8.649 -1.059 1.00 41.12 H new ATOM 0 HZ PHE A 11 10.755 -8.332 1.349 1.00 44.52 H new ATOM 196 N ARG A 12 6.325 -13.916 -3.094 1.00 12.12 N ATOM 197 CA ARG A 12 5.181 -14.663 -3.601 1.00 74.34 C ATOM 198 C ARG A 12 4.995 -15.965 -2.828 1.00 24.52 C ATOM 199 O ARG A 12 3.886 -16.491 -2.732 1.00 1.04 O ATOM 200 CB ARG A 12 5.360 -14.964 -5.091 1.00 5.44 C ATOM 201 CG ARG A 12 6.153 -16.231 -5.365 1.00 20.21 C ATOM 202 CD ARG A 12 6.730 -16.234 -6.772 1.00 11.10 C ATOM 203 NE ARG A 12 5.856 -16.919 -7.720 1.00 71.05 N ATOM 204 CZ ARG A 12 5.631 -18.228 -7.699 1.00 14.10 C ATOM 205 NH1 ARG A 12 6.212 -18.989 -6.782 1.00 34.01 N ATOM 206 NH2 ARG A 12 4.822 -18.778 -8.596 1.00 22.00 N ATOM 0 H ARG A 12 6.958 -13.573 -3.816 1.00 12.12 H new ATOM 0 HA ARG A 12 4.290 -14.049 -3.465 1.00 74.34 H new ATOM 0 HB2 ARG A 12 4.378 -15.052 -5.556 1.00 5.44 H new ATOM 0 HB3 ARG A 12 5.862 -14.121 -5.566 1.00 5.44 H new ATOM 0 HG2 ARG A 12 6.961 -16.320 -4.639 1.00 20.21 H new ATOM 0 HG3 ARG A 12 5.509 -17.100 -5.233 1.00 20.21 H new ATOM 0 HD2 ARG A 12 6.888 -15.207 -7.101 1.00 11.10 H new ATOM 0 HD3 ARG A 12 7.706 -16.719 -6.763 1.00 11.10 H new ATOM 0 HE ARG A 12 5.393 -16.362 -8.438 1.00 71.05 H new ATOM 0 HH11 ARG A 12 6.833 -18.570 -6.090 1.00 34.01 H new ATOM 0 HH12 ARG A 12 6.038 -19.994 -6.768 1.00 34.01 H new ATOM 0 HH21 ARG A 12 4.372 -18.195 -9.302 1.00 22.00 H new ATOM 0 HH22 ARG A 12 4.650 -19.783 -8.579 1.00 22.00 H new ATOM 220 N LYS A 13 6.089 -16.482 -2.278 1.00 3.30 N ATOM 221 CA LYS A 13 6.049 -17.722 -1.512 1.00 41.30 C ATOM 222 C LYS A 13 6.213 -17.446 -0.021 1.00 14.42 C ATOM 223 O LYS A 13 5.563 -18.078 0.813 1.00 63.50 O ATOM 224 CB LYS A 13 7.147 -18.675 -1.988 1.00 62.33 C ATOM 225 CG LYS A 13 6.905 -19.236 -3.379 1.00 34.21 C ATOM 226 CD LYS A 13 8.200 -19.691 -4.031 1.00 12.34 C ATOM 227 CE LYS A 13 8.234 -21.201 -4.208 1.00 44.11 C ATOM 228 NZ LYS A 13 9.463 -21.647 -4.922 1.00 33.51 N ATOM 0 H LYS A 13 7.015 -16.061 -2.349 1.00 3.30 H new ATOM 0 HA LYS A 13 5.077 -18.188 -1.673 1.00 41.30 H new ATOM 0 HB2 LYS A 13 8.102 -18.149 -1.978 1.00 62.33 H new ATOM 0 HB3 LYS A 13 7.231 -19.501 -1.282 1.00 62.33 H new ATOM 0 HG2 LYS A 13 6.213 -20.076 -3.318 1.00 34.21 H new ATOM 0 HG3 LYS A 13 6.431 -18.477 -4.001 1.00 34.21 H new ATOM 0 HD2 LYS A 13 8.309 -19.207 -5.002 1.00 12.34 H new ATOM 0 HD3 LYS A 13 9.046 -19.376 -3.421 1.00 12.34 H new ATOM 0 HE2 LYS A 13 8.186 -21.683 -3.231 1.00 44.11 H new ATOM 0 HE3 LYS A 13 7.354 -21.522 -4.765 1.00 44.11 H new ATOM 0 HZ1 LYS A 13 9.449 -22.682 -5.023 1.00 33.51 H new ATOM 0 HZ2 LYS A 13 9.496 -21.207 -5.864 1.00 33.51 H new ATOM 0 HZ3 LYS A 13 10.303 -21.363 -4.378 1.00 33.51 H new ATOM 242 N LEU A 14 7.082 -16.497 0.309 1.00 41.14 N ATOM 243 CA LEU A 14 7.330 -16.136 1.700 1.00 14.32 C ATOM 244 C LEU A 14 6.080 -15.537 2.338 1.00 70.20 C ATOM 245 O LEU A 14 5.656 -15.959 3.414 1.00 35.14 O ATOM 246 CB LEU A 14 8.489 -15.141 1.791 1.00 34.42 C ATOM 247 CG LEU A 14 8.741 -14.530 3.170 1.00 45.35 C ATOM 248 CD1 LEU A 14 7.827 -13.337 3.400 1.00 13.02 C ATOM 249 CD2 LEU A 14 8.546 -15.573 4.260 1.00 10.10 C ATOM 0 H LEU A 14 7.627 -15.963 -0.368 1.00 41.14 H new ATOM 0 HA LEU A 14 7.594 -17.043 2.243 1.00 14.32 H new ATOM 0 HB2 LEU A 14 9.400 -15.644 1.466 1.00 34.42 H new ATOM 0 HB3 LEU A 14 8.303 -14.331 1.085 1.00 34.42 H new ATOM 0 HG LEU A 14 9.774 -14.183 3.209 1.00 45.35 H new ATOM 0 HD11 LEU A 14 8.021 -12.915 4.386 1.00 13.02 H new ATOM 0 HD12 LEU A 14 8.017 -12.581 2.638 1.00 13.02 H new ATOM 0 HD13 LEU A 14 6.787 -13.658 3.341 1.00 13.02 H new ATOM 0 HD21 LEU A 14 8.730 -15.120 5.234 1.00 10.10 H new ATOM 0 HD22 LEU A 14 7.525 -15.952 4.223 1.00 10.10 H new ATOM 0 HD23 LEU A 14 9.244 -16.396 4.105 1.00 10.10 H new ATOM 261 N THR A 15 5.492 -14.552 1.666 1.00 64.13 N ATOM 262 CA THR A 15 4.291 -13.896 2.166 1.00 72.24 C ATOM 263 C THR A 15 3.052 -14.374 1.417 1.00 13.11 C ATOM 264 O THR A 15 2.082 -13.631 1.263 1.00 41.51 O ATOM 265 CB THR A 15 4.394 -12.364 2.040 1.00 35.34 C ATOM 266 OG1 THR A 15 3.232 -11.748 2.607 1.00 2.52 O ATOM 267 CG2 THR A 15 4.535 -11.949 0.584 1.00 51.22 C ATOM 0 H THR A 15 5.829 -14.191 0.773 1.00 64.13 H new ATOM 0 HA THR A 15 4.201 -14.161 3.219 1.00 72.24 H new ATOM 0 HB THR A 15 5.281 -12.035 2.582 1.00 35.34 H new ATOM 0 HG1 THR A 15 2.434 -12.046 2.122 1.00 2.52 H new ATOM 0 HG21 THR A 15 4.606 -10.863 0.520 1.00 51.22 H new ATOM 0 HG22 THR A 15 5.436 -12.397 0.164 1.00 51.22 H new ATOM 0 HG23 THR A 15 3.665 -12.289 0.023 1.00 51.22 H new ATOM 275 N HIS A 16 3.089 -15.619 0.954 1.00 63.32 N ATOM 276 CA HIS A 16 1.968 -16.197 0.222 1.00 53.22 C ATOM 277 C HIS A 16 0.665 -16.020 0.996 1.00 51.11 C ATOM 278 O HIS A 16 -0.416 -15.974 0.408 1.00 10.44 O ATOM 279 CB HIS A 16 2.217 -17.681 -0.047 1.00 60.14 C ATOM 280 CG HIS A 16 1.254 -18.283 -1.024 1.00 11.12 C ATOM 281 ND1 HIS A 16 0.236 -19.134 -0.649 1.00 71.33 N ATOM 282 CD2 HIS A 16 1.157 -18.151 -2.367 1.00 53.44 C ATOM 283 CE1 HIS A 16 -0.445 -19.501 -1.721 1.00 23.15 C ATOM 284 NE2 HIS A 16 0.094 -18.918 -2.776 1.00 55.42 N ATOM 0 H HIS A 16 3.884 -16.247 1.073 1.00 63.32 H new ATOM 0 HA HIS A 16 1.879 -15.673 -0.730 1.00 53.22 H new ATOM 0 HB2 HIS A 16 3.232 -17.808 -0.424 1.00 60.14 H new ATOM 0 HB3 HIS A 16 2.156 -18.228 0.894 1.00 60.14 H new ATOM 0 HD2 HIS A 16 1.797 -17.554 -3.000 1.00 53.44 H new ATOM 0 HE1 HIS A 16 -1.297 -20.165 -1.732 1.00 23.15 H new ATOM 0 HE2 HIS A 16 -0.227 -19.021 -3.739 1.00 55.42 H new ATOM 292 N ARG A 17 0.776 -15.922 2.317 1.00 74.53 N ATOM 293 CA ARG A 17 -0.394 -15.753 3.171 1.00 44.20 C ATOM 294 C ARG A 17 -1.115 -14.446 2.852 1.00 23.44 C ATOM 295 O ARG A 17 -2.325 -14.328 3.050 1.00 23.35 O ATOM 296 CB ARG A 17 0.017 -15.775 4.644 1.00 3.24 C ATOM 297 CG ARG A 17 0.449 -17.147 5.136 1.00 53.10 C ATOM 298 CD ARG A 17 1.874 -17.126 5.666 1.00 71.12 C ATOM 299 NE ARG A 17 2.154 -18.272 6.527 1.00 4.31 N ATOM 300 CZ ARG A 17 3.186 -18.328 7.362 1.00 31.22 C ATOM 301 NH1 ARG A 17 4.030 -17.309 7.448 1.00 32.35 N ATOM 302 NH2 ARG A 17 3.374 -19.405 8.114 1.00 65.54 N ATOM 0 H ARG A 17 1.663 -15.957 2.819 1.00 74.53 H new ATOM 0 HA ARG A 17 -1.077 -16.581 2.979 1.00 44.20 H new ATOM 0 HB2 ARG A 17 0.835 -15.070 4.795 1.00 3.24 H new ATOM 0 HB3 ARG A 17 -0.819 -15.427 5.251 1.00 3.24 H new ATOM 0 HG2 ARG A 17 -0.228 -17.482 5.922 1.00 53.10 H new ATOM 0 HG3 ARG A 17 0.373 -17.867 4.321 1.00 53.10 H new ATOM 0 HD2 ARG A 17 2.572 -17.122 4.829 1.00 71.12 H new ATOM 0 HD3 ARG A 17 2.040 -16.204 6.224 1.00 71.12 H new ATOM 0 HE ARG A 17 1.523 -19.073 6.485 1.00 4.31 H new ATOM 0 HH11 ARG A 17 3.888 -16.479 6.872 1.00 32.35 H new ATOM 0 HH12 ARG A 17 4.821 -17.355 8.090 1.00 32.35 H new ATOM 0 HH21 ARG A 17 2.726 -20.190 8.051 1.00 65.54 H new ATOM 0 HH22 ARG A 17 4.166 -19.448 8.755 1.00 65.54 H new ATOM 316 N LEU A 18 -0.364 -13.468 2.359 1.00 53.24 N ATOM 317 CA LEU A 18 -0.931 -12.169 2.013 1.00 53.13 C ATOM 318 C LEU A 18 -1.039 -12.007 0.500 1.00 61.22 C ATOM 319 O LEU A 18 -2.031 -11.486 -0.010 1.00 43.33 O ATOM 320 CB LEU A 18 -0.075 -11.044 2.598 1.00 61.54 C ATOM 321 CG LEU A 18 0.558 -11.323 3.961 1.00 2.13 C ATOM 322 CD1 LEU A 18 1.206 -10.064 4.516 1.00 44.00 C ATOM 323 CD2 LEU A 18 -0.482 -11.862 4.932 1.00 13.54 C ATOM 0 H LEU A 18 0.639 -13.549 2.190 1.00 53.24 H new ATOM 0 HA LEU A 18 -1.933 -12.113 2.438 1.00 53.13 H new ATOM 0 HB2 LEU A 18 0.721 -10.815 1.890 1.00 61.54 H new ATOM 0 HB3 LEU A 18 -0.693 -10.150 2.683 1.00 61.54 H new ATOM 0 HG LEU A 18 1.332 -12.079 3.833 1.00 2.13 H new ATOM 0 HD11 LEU A 18 1.651 -10.282 5.487 1.00 44.00 H new ATOM 0 HD12 LEU A 18 1.981 -9.721 3.830 1.00 44.00 H new ATOM 0 HD13 LEU A 18 0.451 -9.286 4.629 1.00 44.00 H new ATOM 0 HD21 LEU A 18 -0.013 -12.055 5.897 1.00 13.54 H new ATOM 0 HD22 LEU A 18 -1.279 -11.129 5.056 1.00 13.54 H new ATOM 0 HD23 LEU A 18 -0.900 -12.789 4.540 1.00 13.54 H new ATOM 335 N PHE A 19 -0.013 -12.460 -0.213 1.00 3.31 N ATOM 336 CA PHE A 19 0.008 -12.366 -1.668 1.00 72.51 C ATOM 337 C PHE A 19 -0.349 -13.707 -2.304 1.00 45.00 C ATOM 338 O PHE A 19 0.203 -14.081 -3.339 1.00 53.04 O ATOM 339 CB PHE A 19 1.386 -11.910 -2.152 1.00 32.03 C ATOM 340 CG PHE A 19 1.537 -10.417 -2.209 1.00 13.32 C ATOM 341 CD1 PHE A 19 0.903 -9.607 -1.280 1.00 31.20 C ATOM 342 CD2 PHE A 19 2.313 -9.823 -3.191 1.00 12.42 C ATOM 343 CE1 PHE A 19 1.040 -8.233 -1.331 1.00 15.21 C ATOM 344 CE2 PHE A 19 2.453 -8.449 -3.246 1.00 45.35 C ATOM 345 CZ PHE A 19 1.817 -7.653 -2.314 1.00 53.15 C ATOM 0 H PHE A 19 0.815 -12.896 0.193 1.00 3.31 H new ATOM 0 HA PHE A 19 -0.737 -11.630 -1.970 1.00 72.51 H new ATOM 0 HB2 PHE A 19 2.149 -12.319 -1.490 1.00 32.03 H new ATOM 0 HB3 PHE A 19 1.569 -12.324 -3.144 1.00 32.03 H new ATOM 0 HD1 PHE A 19 0.295 -10.055 -0.508 1.00 31.20 H new ATOM 0 HD2 PHE A 19 2.814 -10.440 -3.922 1.00 12.42 H new ATOM 0 HE1 PHE A 19 0.539 -7.613 -0.602 1.00 15.21 H new ATOM 0 HE2 PHE A 19 3.060 -7.998 -4.018 1.00 45.35 H new ATOM 0 HZ PHE A 19 1.927 -6.579 -2.354 1.00 53.15 H new ATOM 355 N ARG A 20 -1.273 -14.426 -1.676 1.00 55.32 N ATOM 356 CA ARG A 20 -1.703 -15.725 -2.179 1.00 24.22 C ATOM 357 C ARG A 20 -2.104 -15.634 -3.648 1.00 64.42 C ATOM 358 O ARG A 20 -1.951 -16.594 -4.404 1.00 32.31 O ATOM 359 CB ARG A 20 -2.875 -16.254 -1.351 1.00 32.22 C ATOM 360 CG ARG A 20 -4.116 -15.380 -1.425 1.00 75.11 C ATOM 361 CD ARG A 20 -5.101 -15.898 -2.461 1.00 74.24 C ATOM 362 NE ARG A 20 -5.556 -17.252 -2.156 1.00 21.12 N ATOM 363 CZ ARG A 20 -6.580 -17.839 -2.766 1.00 4.12 C ATOM 364 NH1 ARG A 20 -7.251 -17.194 -3.710 1.00 13.03 N ATOM 365 NH2 ARG A 20 -6.933 -19.074 -2.432 1.00 40.44 N ATOM 0 H ARG A 20 -1.738 -14.131 -0.818 1.00 55.32 H new ATOM 0 HA ARG A 20 -0.864 -16.416 -2.092 1.00 24.22 H new ATOM 0 HB2 ARG A 20 -3.127 -17.258 -1.693 1.00 32.22 H new ATOM 0 HB3 ARG A 20 -2.564 -16.341 -0.310 1.00 32.22 H new ATOM 0 HG2 ARG A 20 -4.598 -15.347 -0.448 1.00 75.11 H new ATOM 0 HG3 ARG A 20 -3.829 -14.358 -1.673 1.00 75.11 H new ATOM 0 HD2 ARG A 20 -5.960 -15.229 -2.510 1.00 74.24 H new ATOM 0 HD3 ARG A 20 -4.632 -15.886 -3.445 1.00 74.24 H new ATOM 0 HE ARG A 20 -5.060 -17.776 -1.435 1.00 21.12 H new ATOM 0 HH11 ARG A 20 -6.981 -16.245 -3.969 1.00 13.03 H new ATOM 0 HH12 ARG A 20 -8.037 -17.647 -4.177 1.00 13.03 H new ATOM 0 HH21 ARG A 20 -6.418 -19.573 -1.707 1.00 40.44 H new ATOM 0 HH22 ARG A 20 -7.719 -19.524 -2.901 1.00 40.44 H new ATOM 379 N ARG A 21 -2.617 -14.475 -4.046 1.00 11.25 N ATOM 380 CA ARG A 21 -3.042 -14.259 -5.424 1.00 23.45 C ATOM 381 C ARG A 21 -1.851 -14.323 -6.376 1.00 21.54 C ATOM 382 O ARG A 21 -1.199 -13.313 -6.639 1.00 12.22 O ATOM 383 CB ARG A 21 -3.743 -12.907 -5.558 1.00 14.32 C ATOM 384 CG ARG A 21 -5.181 -12.915 -5.065 1.00 53.12 C ATOM 385 CD ARG A 21 -5.597 -11.551 -4.536 1.00 24.10 C ATOM 386 NE ARG A 21 -5.741 -11.549 -3.083 1.00 2.33 N ATOM 387 CZ ARG A 21 -6.760 -12.114 -2.444 1.00 45.23 C ATOM 388 NH1 ARG A 21 -7.718 -12.724 -3.128 1.00 12.44 N ATOM 389 NH2 ARG A 21 -6.820 -12.070 -1.120 1.00 14.25 N ATOM 0 H ARG A 21 -2.749 -13.670 -3.433 1.00 11.25 H new ATOM 0 HA ARG A 21 -3.742 -15.051 -5.690 1.00 23.45 H new ATOM 0 HB2 ARG A 21 -3.181 -12.159 -5.000 1.00 14.32 H new ATOM 0 HB3 ARG A 21 -3.728 -12.602 -6.604 1.00 14.32 H new ATOM 0 HG2 ARG A 21 -5.844 -13.208 -5.879 1.00 53.12 H new ATOM 0 HG3 ARG A 21 -5.293 -13.661 -4.278 1.00 53.12 H new ATOM 0 HD2 ARG A 21 -4.856 -10.807 -4.828 1.00 24.10 H new ATOM 0 HD3 ARG A 21 -6.541 -11.257 -4.994 1.00 24.10 H new ATOM 0 HE ARG A 21 -5.020 -11.089 -2.528 1.00 2.33 H new ATOM 0 HH11 ARG A 21 -7.674 -12.760 -4.146 1.00 12.44 H new ATOM 0 HH12 ARG A 21 -8.499 -13.157 -2.636 1.00 12.44 H new ATOM 0 HH21 ARG A 21 -6.084 -11.602 -0.591 1.00 14.25 H new ATOM 0 HH22 ARG A 21 -7.602 -12.504 -0.630 1.00 14.25 H new TER 403 ARG A 21