USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 198 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.134 X(o=-0.13,f=-0.0036) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 4.142 -1.383 -1.529 1.00 44.14 N ATOM 2 CA ARG A 1 2.849 -0.717 -1.632 1.00 23.35 C ATOM 3 C ARG A 1 2.086 -1.199 -2.862 1.00 12.41 C ATOM 4 O ARG A 1 0.913 -1.563 -2.773 1.00 63.24 O ATOM 5 CB ARG A 1 3.036 0.800 -1.695 1.00 62.32 C ATOM 6 CG ARG A 1 1.806 1.583 -1.269 1.00 54.41 C ATOM 7 CD ARG A 1 1.896 3.039 -1.698 1.00 41.45 C ATOM 8 NE ARG A 1 1.181 3.287 -2.947 1.00 51.34 N ATOM 9 CZ ARG A 1 1.238 4.436 -3.612 1.00 1.35 C ATOM 10 NH1 ARG A 1 1.974 5.437 -3.149 1.00 11.43 N ATOM 11 NH2 ARG A 1 0.559 4.585 -4.742 1.00 12.44 N ATOM 0 H1 ARG A 1 4.643 -1.039 -0.685 1.00 44.14 H new ATOM 0 H2 ARG A 1 3.998 -2.410 -1.452 1.00 44.14 H new ATOM 0 H3 ARG A 1 4.708 -1.175 -2.376 1.00 44.14 H new ATOM 0 HA ARG A 1 2.268 -0.967 -0.745 1.00 23.35 H new ATOM 0 HB2 ARG A 1 3.874 1.081 -1.057 1.00 62.32 H new ATOM 0 HB3 ARG A 1 3.302 1.083 -2.714 1.00 62.32 H new ATOM 0 HG2 ARG A 1 0.916 1.129 -1.704 1.00 54.41 H new ATOM 0 HG3 ARG A 1 1.695 1.528 -0.186 1.00 54.41 H new ATOM 0 HD2 ARG A 1 1.485 3.674 -0.913 1.00 41.45 H new ATOM 0 HD3 ARG A 1 2.943 3.317 -1.818 1.00 41.45 H new ATOM 0 HE ARG A 1 0.606 2.537 -3.330 1.00 51.34 H new ATOM 0 HH11 ARG A 1 2.498 5.326 -2.281 1.00 11.43 H new ATOM 0 HH12 ARG A 1 2.016 6.318 -3.661 1.00 11.43 H new ATOM 0 HH21 ARG A 1 -0.008 3.817 -5.101 1.00 12.44 H new ATOM 0 HH22 ARG A 1 0.604 5.468 -5.251 1.00 12.44 H new ATOM 25 N TRP A 2 2.758 -1.196 -4.007 1.00 62.11 N ATOM 26 CA TRP A 2 2.143 -1.632 -5.255 1.00 53.15 C ATOM 27 C TRP A 2 1.711 -3.092 -5.169 1.00 13.41 C ATOM 28 O TRP A 2 0.797 -3.522 -5.873 1.00 32.03 O ATOM 29 CB TRP A 2 3.115 -1.443 -6.421 1.00 24.33 C ATOM 30 CG TRP A 2 2.615 -2.018 -7.711 1.00 61.22 C ATOM 31 CD1 TRP A 2 2.673 -3.325 -8.103 1.00 71.22 C ATOM 32 CD2 TRP A 2 1.983 -1.304 -8.779 1.00 71.53 C ATOM 33 NE1 TRP A 2 2.115 -3.467 -9.351 1.00 14.12 N ATOM 34 CE2 TRP A 2 1.683 -2.242 -9.787 1.00 21.22 C ATOM 35 CE3 TRP A 2 1.639 0.035 -8.982 1.00 30.32 C ATOM 36 CZ2 TRP A 2 1.058 -1.881 -10.977 1.00 53.02 C ATOM 37 CZ3 TRP A 2 1.019 0.392 -10.164 1.00 34.41 C ATOM 38 CH2 TRP A 2 0.732 -0.563 -11.149 1.00 3.11 C ATOM 0 H TRP A 2 3.729 -0.897 -4.097 1.00 62.11 H new ATOM 0 HA TRP A 2 1.257 -1.020 -5.427 1.00 53.15 H new ATOM 0 HB2 TRP A 2 3.306 -0.378 -6.556 1.00 24.33 H new ATOM 0 HB3 TRP A 2 4.068 -1.909 -6.169 1.00 24.33 H new ATOM 0 HD1 TRP A 2 3.095 -4.129 -7.518 1.00 71.22 H new ATOM 0 HE1 TRP A 2 2.035 -4.342 -9.869 1.00 14.12 H new ATOM 0 HE3 TRP A 2 1.854 0.778 -8.228 1.00 30.32 H new ATOM 0 HZ2 TRP A 2 0.838 -2.615 -11.738 1.00 53.02 H new ATOM 0 HZ3 TRP A 2 0.751 1.425 -10.332 1.00 34.41 H new ATOM 0 HH2 TRP A 2 0.244 -0.253 -12.061 1.00 3.11 H new ATOM 49 N LYS A 3 2.373 -3.850 -4.302 1.00 11.44 N ATOM 50 CA LYS A 3 2.057 -5.262 -4.121 1.00 53.54 C ATOM 51 C LYS A 3 0.617 -5.441 -3.650 1.00 3.24 C ATOM 52 O LYS A 3 -0.060 -6.391 -4.041 1.00 74.05 O ATOM 53 CB LYS A 3 3.018 -5.896 -3.113 1.00 53.14 C ATOM 54 CG LYS A 3 2.749 -5.486 -1.676 1.00 31.23 C ATOM 55 CD LYS A 3 3.709 -6.165 -0.714 1.00 4.25 C ATOM 56 CE LYS A 3 3.170 -7.506 -0.242 1.00 24.45 C ATOM 57 NZ LYS A 3 2.394 -7.379 1.023 1.00 4.40 N ATOM 0 H LYS A 3 3.133 -3.510 -3.713 1.00 11.44 H new ATOM 0 HA LYS A 3 2.170 -5.760 -5.084 1.00 53.54 H new ATOM 0 HB2 LYS A 3 2.950 -6.981 -3.191 1.00 53.14 H new ATOM 0 HB3 LYS A 3 4.040 -5.621 -3.375 1.00 53.14 H new ATOM 0 HG2 LYS A 3 2.842 -4.404 -1.582 1.00 31.23 H new ATOM 0 HG3 LYS A 3 1.724 -5.742 -1.409 1.00 31.23 H new ATOM 0 HD2 LYS A 3 4.673 -6.311 -1.202 1.00 4.25 H new ATOM 0 HD3 LYS A 3 3.882 -5.518 0.146 1.00 4.25 H new ATOM 0 HE2 LYS A 3 2.534 -7.934 -1.017 1.00 24.45 H new ATOM 0 HE3 LYS A 3 3.999 -8.198 -0.091 1.00 24.45 H new ATOM 0 HZ1 LYS A 3 2.044 -8.315 1.311 1.00 4.40 H new ATOM 0 HZ2 LYS A 3 3.007 -6.994 1.769 1.00 4.40 H new ATOM 0 HZ3 LYS A 3 1.588 -6.739 0.873 1.00 4.40 H new ATOM 71 N ARG A 4 0.156 -4.521 -2.808 1.00 24.52 N ATOM 72 CA ARG A 4 -1.203 -4.579 -2.283 1.00 42.45 C ATOM 73 C ARG A 4 -2.210 -4.113 -3.331 1.00 43.11 C ATOM 74 O ARG A 4 -3.373 -4.516 -3.312 1.00 32.04 O ATOM 75 CB ARG A 4 -1.324 -3.716 -1.026 1.00 24.23 C ATOM 76 CG ARG A 4 -2.756 -3.518 -0.558 1.00 72.32 C ATOM 77 CD ARG A 4 -2.868 -3.621 0.955 1.00 63.21 C ATOM 78 NE ARG A 4 -3.440 -4.897 1.376 1.00 25.31 N ATOM 79 CZ ARG A 4 -3.525 -5.281 2.645 1.00 70.32 C ATOM 80 NH1 ARG A 4 -3.079 -4.491 3.612 1.00 64.35 N ATOM 81 NH2 ARG A 4 -4.059 -6.458 2.949 1.00 44.42 N ATOM 0 H ARG A 4 0.703 -3.727 -2.475 1.00 24.52 H new ATOM 0 HA ARG A 4 -1.423 -5.615 -2.027 1.00 42.45 H new ATOM 0 HB2 ARG A 4 -0.749 -4.177 -0.223 1.00 24.23 H new ATOM 0 HB3 ARG A 4 -0.876 -2.741 -1.220 1.00 24.23 H new ATOM 0 HG2 ARG A 4 -3.115 -2.542 -0.885 1.00 72.32 H new ATOM 0 HG3 ARG A 4 -3.398 -4.266 -1.023 1.00 72.32 H new ATOM 0 HD2 ARG A 4 -1.880 -3.502 1.400 1.00 63.21 H new ATOM 0 HD3 ARG A 4 -3.487 -2.805 1.329 1.00 63.21 H new ATOM 0 HE ARG A 4 -3.794 -5.528 0.657 1.00 25.31 H new ATOM 0 HH11 ARG A 4 -2.669 -3.586 3.383 1.00 64.35 H new ATOM 0 HH12 ARG A 4 -3.146 -4.789 4.585 1.00 64.35 H new ATOM 0 HH21 ARG A 4 -4.404 -7.068 2.208 1.00 44.42 H new ATOM 0 HH22 ARG A 4 -4.124 -6.752 3.924 1.00 44.42 H new ATOM 95 N HIS A 5 -1.754 -3.261 -4.245 1.00 35.24 N ATOM 96 CA HIS A 5 -2.615 -2.740 -5.301 1.00 34.44 C ATOM 97 C HIS A 5 -2.635 -3.683 -6.500 1.00 61.20 C ATOM 98 O HIS A 5 -3.525 -3.606 -7.347 1.00 61.25 O ATOM 99 CB HIS A 5 -2.143 -1.353 -5.735 1.00 45.13 C ATOM 100 CG HIS A 5 -2.797 -0.235 -4.985 1.00 15.53 C ATOM 101 ND1 HIS A 5 -2.765 1.077 -5.409 1.00 4.13 N ATOM 102 CD2 HIS A 5 -3.507 -0.238 -3.832 1.00 22.11 C ATOM 103 CE1 HIS A 5 -3.424 1.832 -4.548 1.00 41.33 C ATOM 104 NE2 HIS A 5 -3.885 1.058 -3.582 1.00 44.33 N ATOM 0 H HIS A 5 -0.794 -2.917 -4.275 1.00 35.24 H new ATOM 0 HA HIS A 5 -3.628 -2.663 -4.905 1.00 34.44 H new ATOM 0 HB2 HIS A 5 -1.063 -1.287 -5.600 1.00 45.13 H new ATOM 0 HB3 HIS A 5 -2.339 -1.228 -6.800 1.00 45.13 H new ATOM 0 HD2 HIS A 5 -3.734 -1.100 -3.222 1.00 22.11 H new ATOM 0 HE1 HIS A 5 -3.562 2.901 -4.622 1.00 41.33 H new ATOM 0 HE2 HIS A 5 -4.433 1.372 -2.781 1.00 44.33 H new ATOM 112 N ILE A 6 -1.648 -4.571 -6.565 1.00 11.40 N ATOM 113 CA ILE A 6 -1.553 -5.528 -7.660 1.00 40.43 C ATOM 114 C ILE A 6 -1.977 -6.922 -7.211 1.00 4.25 C ATOM 115 O ILE A 6 -2.564 -7.682 -7.980 1.00 52.32 O ATOM 116 CB ILE A 6 -0.122 -5.596 -8.226 1.00 10.42 C ATOM 117 CG1 ILE A 6 -0.076 -6.515 -9.448 1.00 33.23 C ATOM 118 CG2 ILE A 6 0.848 -6.077 -7.157 1.00 35.31 C ATOM 119 CD1 ILE A 6 -1.217 -6.291 -10.415 1.00 72.44 C ATOM 0 H ILE A 6 -0.903 -4.647 -5.872 1.00 11.40 H new ATOM 0 HA ILE A 6 -2.228 -5.180 -8.442 1.00 40.43 H new ATOM 0 HB ILE A 6 0.178 -4.595 -8.537 1.00 10.42 H new ATOM 0 HG12 ILE A 6 0.868 -6.364 -9.971 1.00 33.23 H new ATOM 0 HG13 ILE A 6 -0.092 -7.552 -9.113 1.00 33.23 H new ATOM 0 HG21 ILE A 6 1.855 -6.120 -7.572 1.00 35.31 H new ATOM 0 HG22 ILE A 6 0.832 -5.386 -6.314 1.00 35.31 H new ATOM 0 HG23 ILE A 6 0.553 -7.070 -6.818 1.00 35.31 H new ATOM 0 HD11 ILE A 6 -1.120 -6.977 -11.257 1.00 72.44 H new ATOM 0 HD12 ILE A 6 -2.165 -6.471 -9.907 1.00 72.44 H new ATOM 0 HD13 ILE A 6 -1.189 -5.264 -10.779 1.00 72.44 H new ATOM 131 N SER A 7 -1.676 -7.251 -5.958 1.00 44.43 N ATOM 132 CA SER A 7 -2.023 -8.554 -5.406 1.00 34.43 C ATOM 133 C SER A 7 -3.496 -8.872 -5.648 1.00 1.11 C ATOM 134 O SER A 7 -3.853 -10.006 -5.964 1.00 21.21 O ATOM 135 CB SER A 7 -1.722 -8.593 -3.906 1.00 64.44 C ATOM 136 OG SER A 7 -2.361 -9.695 -3.286 1.00 32.21 O ATOM 0 H SER A 7 -1.193 -6.632 -5.307 1.00 44.43 H new ATOM 0 HA SER A 7 -1.418 -9.307 -5.911 1.00 34.43 H new ATOM 0 HB2 SER A 7 -0.645 -8.658 -3.750 1.00 64.44 H new ATOM 0 HB3 SER A 7 -2.056 -7.666 -3.441 1.00 64.44 H new ATOM 0 HG SER A 7 -2.152 -9.698 -2.329 1.00 32.21 H new ATOM 142 N GLU A 8 -4.345 -7.861 -5.497 1.00 15.50 N ATOM 143 CA GLU A 8 -5.779 -8.032 -5.698 1.00 55.14 C ATOM 144 C GLU A 8 -6.128 -8.001 -7.184 1.00 2.12 C ATOM 145 O GLU A 8 -7.043 -8.691 -7.631 1.00 32.10 O ATOM 146 CB GLU A 8 -6.555 -6.940 -4.959 1.00 0.14 C ATOM 147 CG GLU A 8 -8.024 -6.873 -5.339 1.00 54.32 C ATOM 148 CD GLU A 8 -8.940 -6.863 -4.131 1.00 33.42 C ATOM 149 OE1 GLU A 8 -9.032 -5.811 -3.465 1.00 2.14 O ATOM 150 OE2 GLU A 8 -9.565 -7.908 -3.851 1.00 1.31 O ATOM 0 H GLU A 8 -4.065 -6.915 -5.236 1.00 15.50 H new ATOM 0 HA GLU A 8 -6.062 -9.005 -5.295 1.00 55.14 H new ATOM 0 HB2 GLU A 8 -6.474 -7.112 -3.886 1.00 0.14 H new ATOM 0 HB3 GLU A 8 -6.091 -5.975 -5.164 1.00 0.14 H new ATOM 0 HG2 GLU A 8 -8.201 -5.976 -5.932 1.00 54.32 H new ATOM 0 HG3 GLU A 8 -8.271 -7.726 -5.970 1.00 54.32 H new ATOM 157 N GLN A 9 -5.391 -7.195 -7.942 1.00 31.04 N ATOM 158 CA GLN A 9 -5.623 -7.073 -9.376 1.00 1.10 C ATOM 159 C GLN A 9 -5.141 -8.318 -10.113 1.00 74.22 C ATOM 160 O GLN A 9 -5.918 -8.986 -10.798 1.00 24.22 O ATOM 161 CB GLN A 9 -4.913 -5.834 -9.925 1.00 62.31 C ATOM 162 CG GLN A 9 -5.737 -5.061 -10.941 1.00 52.15 C ATOM 163 CD GLN A 9 -5.910 -3.603 -10.564 1.00 53.25 C ATOM 164 OE1 GLN A 9 -6.534 -3.281 -9.553 1.00 22.04 O ATOM 165 NE2 GLN A 9 -5.357 -2.711 -11.378 1.00 55.03 N ATOM 0 H GLN A 9 -4.629 -6.617 -7.587 1.00 31.04 H new ATOM 0 HA GLN A 9 -6.696 -6.970 -9.538 1.00 1.10 H new ATOM 0 HB2 GLN A 9 -4.661 -5.173 -9.096 1.00 62.31 H new ATOM 0 HB3 GLN A 9 -3.974 -6.139 -10.387 1.00 62.31 H new ATOM 0 HG2 GLN A 9 -5.257 -5.125 -11.917 1.00 52.15 H new ATOM 0 HG3 GLN A 9 -6.718 -5.526 -11.037 1.00 52.15 H new ATOM 0 HE21 GLN A 9 -4.848 -3.022 -12.206 1.00 55.03 H new ATOM 0 HE22 GLN A 9 -5.441 -1.715 -11.176 1.00 55.03 H new ATOM 174 N LEU A 10 -3.857 -8.625 -9.969 1.00 70.14 N ATOM 175 CA LEU A 10 -3.271 -9.791 -10.622 1.00 52.11 C ATOM 176 C LEU A 10 -4.091 -11.045 -10.336 1.00 11.25 C ATOM 177 O LEU A 10 -4.045 -12.015 -11.092 1.00 55.45 O ATOM 178 CB LEU A 10 -1.829 -9.992 -10.152 1.00 74.14 C ATOM 179 CG LEU A 10 -1.651 -10.407 -8.691 1.00 71.05 C ATOM 180 CD1 LEU A 10 -1.744 -11.918 -8.551 1.00 31.43 C ATOM 181 CD2 LEU A 10 -0.322 -9.900 -8.151 1.00 42.05 C ATOM 0 H LEU A 10 -3.201 -8.083 -9.406 1.00 70.14 H new ATOM 0 HA LEU A 10 -3.275 -9.615 -11.698 1.00 52.11 H new ATOM 0 HB2 LEU A 10 -1.365 -10.750 -10.783 1.00 74.14 H new ATOM 0 HB3 LEU A 10 -1.282 -9.063 -10.314 1.00 74.14 H new ATOM 0 HG LEU A 10 -2.453 -9.958 -8.105 1.00 71.05 H new ATOM 0 HD11 LEU A 10 -1.615 -12.195 -7.505 1.00 31.43 H new ATOM 0 HD12 LEU A 10 -2.720 -12.256 -8.898 1.00 31.43 H new ATOM 0 HD13 LEU A 10 -0.963 -12.388 -9.150 1.00 31.43 H new ATOM 0 HD21 LEU A 10 -0.212 -10.205 -7.110 1.00 42.05 H new ATOM 0 HD22 LEU A 10 0.494 -10.319 -8.740 1.00 42.05 H new ATOM 0 HD23 LEU A 10 -0.294 -8.812 -8.216 1.00 42.05 H new ATOM 193 N ARG A 11 -4.842 -11.017 -9.239 1.00 43.12 N ATOM 194 CA ARG A 11 -5.673 -12.151 -8.853 1.00 41.13 C ATOM 195 C ARG A 11 -6.960 -12.185 -9.672 1.00 61.24 C ATOM 196 O ARG A 11 -7.428 -13.253 -10.066 1.00 72.44 O ATOM 197 CB ARG A 11 -6.007 -12.082 -7.362 1.00 4.20 C ATOM 198 CG ARG A 11 -7.065 -13.082 -6.928 1.00 32.32 C ATOM 199 CD ARG A 11 -6.644 -13.829 -5.671 1.00 54.44 C ATOM 200 NE ARG A 11 -7.760 -14.548 -5.062 1.00 52.52 N ATOM 201 CZ ARG A 11 -8.306 -15.638 -5.588 1.00 31.51 C ATOM 202 NH1 ARG A 11 -7.841 -16.134 -6.726 1.00 52.35 N ATOM 203 NH2 ARG A 11 -9.319 -16.237 -4.974 1.00 51.30 N ATOM 0 H ARG A 11 -4.892 -10.222 -8.602 1.00 43.12 H new ATOM 0 HA ARG A 11 -5.112 -13.064 -9.051 1.00 41.13 H new ATOM 0 HB2 ARG A 11 -5.098 -12.255 -6.786 1.00 4.20 H new ATOM 0 HB3 ARG A 11 -6.350 -11.076 -7.121 1.00 4.20 H new ATOM 0 HG2 ARG A 11 -8.006 -12.562 -6.746 1.00 32.32 H new ATOM 0 HG3 ARG A 11 -7.245 -13.795 -7.733 1.00 32.32 H new ATOM 0 HD2 ARG A 11 -5.850 -14.534 -5.917 1.00 54.44 H new ATOM 0 HD3 ARG A 11 -6.231 -13.123 -4.951 1.00 54.44 H new ATOM 0 HE ARG A 11 -8.141 -14.193 -4.185 1.00 52.52 H new ATOM 0 HH11 ARG A 11 -7.061 -15.678 -7.200 1.00 52.35 H new ATOM 0 HH12 ARG A 11 -8.263 -16.972 -7.127 1.00 52.35 H new ATOM 0 HH21 ARG A 11 -9.679 -15.860 -4.097 1.00 51.30 H new ATOM 0 HH22 ARG A 11 -9.738 -17.074 -5.379 1.00 51.30 H new ATOM 217 N ARG A 12 -7.527 -11.010 -9.924 1.00 45.32 N ATOM 218 CA ARG A 12 -8.760 -10.905 -10.694 1.00 61.44 C ATOM 219 C ARG A 12 -8.462 -10.604 -12.160 1.00 64.33 C ATOM 220 O ARG A 12 -8.698 -11.437 -13.036 1.00 22.02 O ATOM 221 CB ARG A 12 -9.660 -9.814 -10.111 1.00 63.24 C ATOM 222 CG ARG A 12 -10.179 -10.132 -8.719 1.00 24.43 C ATOM 223 CD ARG A 12 -11.654 -9.790 -8.582 1.00 70.53 C ATOM 224 NE ARG A 12 -12.495 -10.657 -9.404 1.00 21.23 N ATOM 225 CZ ARG A 12 -12.854 -11.885 -9.047 1.00 32.23 C ATOM 226 NH1 ARG A 12 -12.449 -12.388 -7.889 1.00 25.00 N ATOM 227 NH2 ARG A 12 -13.622 -12.613 -9.848 1.00 45.34 N ATOM 0 H ARG A 12 -7.152 -10.117 -9.606 1.00 45.32 H new ATOM 0 HA ARG A 12 -9.277 -11.863 -10.635 1.00 61.44 H new ATOM 0 HB2 ARG A 12 -9.105 -8.877 -10.077 1.00 63.24 H new ATOM 0 HB3 ARG A 12 -10.507 -9.659 -10.779 1.00 63.24 H new ATOM 0 HG2 ARG A 12 -10.029 -11.191 -8.507 1.00 24.43 H new ATOM 0 HG3 ARG A 12 -9.605 -9.574 -7.979 1.00 24.43 H new ATOM 0 HD2 ARG A 12 -11.952 -9.881 -7.537 1.00 70.53 H new ATOM 0 HD3 ARG A 12 -11.814 -8.751 -8.870 1.00 70.53 H new ATOM 0 HE ARG A 12 -12.824 -10.300 -10.301 1.00 21.23 H new ATOM 0 HH11 ARG A 12 -11.860 -11.832 -7.269 1.00 25.00 H new ATOM 0 HH12 ARG A 12 -12.726 -13.331 -7.618 1.00 25.00 H new ATOM 0 HH21 ARG A 12 -13.937 -12.230 -10.739 1.00 45.34 H new ATOM 0 HH22 ARG A 12 -13.897 -13.556 -9.573 1.00 45.34 H new ATOM 241 N ARG A 13 -7.942 -9.409 -12.420 1.00 11.14 N ATOM 242 CA ARG A 13 -7.613 -8.997 -13.779 1.00 74.31 C ATOM 243 C ARG A 13 -6.128 -8.670 -13.904 1.00 13.42 C ATOM 244 O ARG A 13 -5.732 -7.506 -13.840 1.00 42.34 O ATOM 245 CB ARG A 13 -8.450 -7.782 -14.183 1.00 74.43 C ATOM 246 CG ARG A 13 -8.281 -6.590 -13.256 1.00 33.34 C ATOM 247 CD ARG A 13 -9.569 -6.278 -12.510 1.00 12.31 C ATOM 248 NE ARG A 13 -10.678 -6.010 -13.421 1.00 74.45 N ATOM 249 CZ ARG A 13 -11.866 -5.568 -13.024 1.00 10.41 C ATOM 250 NH1 ARG A 13 -12.097 -5.343 -11.738 1.00 20.23 N ATOM 251 NH2 ARG A 13 -12.825 -5.348 -13.914 1.00 15.12 N ATOM 0 H ARG A 13 -7.739 -8.709 -11.707 1.00 11.14 H new ATOM 0 HA ARG A 13 -7.842 -9.826 -14.449 1.00 74.31 H new ATOM 0 HB2 ARG A 13 -8.178 -7.485 -15.196 1.00 74.43 H new ATOM 0 HB3 ARG A 13 -9.502 -8.067 -14.206 1.00 74.43 H new ATOM 0 HG2 ARG A 13 -7.485 -6.794 -12.540 1.00 33.34 H new ATOM 0 HG3 ARG A 13 -7.974 -5.719 -13.834 1.00 33.34 H new ATOM 0 HD2 ARG A 13 -9.826 -7.117 -11.863 1.00 12.31 H new ATOM 0 HD3 ARG A 13 -9.414 -5.414 -11.864 1.00 12.31 H new ATOM 0 HE ARG A 13 -10.532 -6.171 -14.418 1.00 74.45 H new ATOM 0 HH11 ARG A 13 -11.362 -5.509 -11.051 1.00 20.23 H new ATOM 0 HH12 ARG A 13 -13.010 -5.004 -11.436 1.00 20.23 H new ATOM 0 HH21 ARG A 13 -12.650 -5.518 -14.904 1.00 15.12 H new ATOM 0 HH22 ARG A 13 -13.737 -5.009 -13.608 1.00 15.12 H new ATOM 265 N ASP A 14 -5.313 -9.703 -14.081 1.00 24.04 N ATOM 266 CA ASP A 14 -3.871 -9.525 -14.215 1.00 34.43 C ATOM 267 C ASP A 14 -3.519 -8.957 -15.586 1.00 12.43 C ATOM 268 O ASP A 14 -2.805 -9.587 -16.365 1.00 71.24 O ATOM 269 CB ASP A 14 -3.150 -10.857 -14.000 1.00 42.24 C ATOM 270 CG ASP A 14 -3.803 -11.997 -14.756 1.00 64.33 C ATOM 271 OD1 ASP A 14 -4.253 -11.771 -15.899 1.00 60.32 O ATOM 272 OD2 ASP A 14 -3.862 -13.116 -14.205 1.00 75.24 O ATOM 0 H ASP A 14 -5.625 -10.673 -14.135 1.00 24.04 H new ATOM 0 HA ASP A 14 -3.544 -8.817 -13.454 1.00 34.43 H new ATOM 0 HB2 ASP A 14 -2.112 -10.761 -14.319 1.00 42.24 H new ATOM 0 HB3 ASP A 14 -3.136 -11.092 -12.936 1.00 42.24 H new ATOM 277 N ARG A 15 -4.026 -7.762 -15.873 1.00 61.00 N ATOM 278 CA ARG A 15 -3.767 -7.109 -17.151 1.00 22.53 C ATOM 279 C ARG A 15 -2.414 -6.404 -17.136 1.00 41.13 C ATOM 280 O ARG A 15 -1.896 -6.009 -18.182 1.00 72.41 O ATOM 281 CB ARG A 15 -4.875 -6.104 -17.468 1.00 51.10 C ATOM 282 CG ARG A 15 -4.648 -5.334 -18.759 1.00 22.21 C ATOM 283 CD ARG A 15 -5.842 -4.457 -19.102 1.00 62.31 C ATOM 284 NE ARG A 15 -5.711 -3.113 -18.547 1.00 13.04 N ATOM 285 CZ ARG A 15 -6.721 -2.255 -18.453 1.00 72.03 C ATOM 286 NH1 ARG A 15 -7.930 -2.600 -18.876 1.00 45.12 N ATOM 287 NH2 ARG A 15 -6.523 -1.049 -17.936 1.00 34.43 N ATOM 0 H ARG A 15 -4.618 -7.227 -15.238 1.00 61.00 H new ATOM 0 HA ARG A 15 -3.749 -7.875 -17.926 1.00 22.53 H new ATOM 0 HB2 ARG A 15 -5.826 -6.633 -17.533 1.00 51.10 H new ATOM 0 HB3 ARG A 15 -4.959 -5.397 -16.643 1.00 51.10 H new ATOM 0 HG2 ARG A 15 -3.756 -4.715 -18.663 1.00 22.21 H new ATOM 0 HG3 ARG A 15 -4.463 -6.034 -19.574 1.00 22.21 H new ATOM 0 HD2 ARG A 15 -5.946 -4.393 -20.185 1.00 62.31 H new ATOM 0 HD3 ARG A 15 -6.753 -4.919 -18.721 1.00 62.31 H new ATOM 0 HE ARG A 15 -4.794 -2.817 -18.213 1.00 13.04 H new ATOM 0 HH11 ARG A 15 -8.086 -3.526 -19.275 1.00 45.12 H new ATOM 0 HH12 ARG A 15 -8.704 -1.939 -18.803 1.00 45.12 H new ATOM 0 HH21 ARG A 15 -5.595 -0.780 -17.610 1.00 34.43 H new ATOM 0 HH22 ARG A 15 -7.299 -0.391 -17.864 1.00 34.43 H new ATOM 301 N LEU A 16 -1.847 -6.248 -15.945 1.00 43.23 N ATOM 302 CA LEU A 16 -0.554 -5.589 -15.794 1.00 22.21 C ATOM 303 C LEU A 16 0.579 -6.500 -16.256 1.00 32.51 C ATOM 304 O LEU A 16 1.676 -6.035 -16.561 1.00 65.21 O ATOM 305 CB LEU A 16 -0.334 -5.183 -14.336 1.00 11.52 C ATOM 306 CG LEU A 16 0.834 -5.860 -13.619 1.00 22.13 C ATOM 307 CD1 LEU A 16 1.188 -5.107 -12.346 1.00 22.13 C ATOM 308 CD2 LEU A 16 0.499 -7.311 -13.307 1.00 20.25 C ATOM 0 H LEU A 16 -2.262 -6.569 -15.070 1.00 43.23 H new ATOM 0 HA LEU A 16 -0.554 -4.695 -16.418 1.00 22.21 H new ATOM 0 HB2 LEU A 16 -0.180 -4.104 -14.299 1.00 11.52 H new ATOM 0 HB3 LEU A 16 -1.247 -5.394 -13.779 1.00 11.52 H new ATOM 0 HG LEU A 16 1.701 -5.842 -14.280 1.00 22.13 H new ATOM 0 HD11 LEU A 16 2.021 -5.604 -11.849 1.00 22.13 H new ATOM 0 HD12 LEU A 16 1.471 -4.084 -12.595 1.00 22.13 H new ATOM 0 HD13 LEU A 16 0.325 -5.093 -11.680 1.00 22.13 H new ATOM 0 HD21 LEU A 16 1.342 -7.777 -12.797 1.00 20.25 H new ATOM 0 HD22 LEU A 16 -0.381 -7.351 -12.665 1.00 20.25 H new ATOM 0 HD23 LEU A 16 0.296 -7.845 -14.235 1.00 20.25 H new ATOM 320 N GLN A 17 0.303 -7.800 -16.306 1.00 41.32 N ATOM 321 CA GLN A 17 1.299 -8.776 -16.733 1.00 0.53 C ATOM 322 C GLN A 17 1.891 -8.394 -18.085 1.00 52.35 C ATOM 323 O GLN A 17 3.055 -8.679 -18.367 1.00 52.15 O ATOM 324 CB GLN A 17 0.676 -10.171 -16.811 1.00 3.54 C ATOM 325 CG GLN A 17 1.697 -11.283 -16.987 1.00 32.44 C ATOM 326 CD GLN A 17 1.296 -12.561 -16.275 1.00 40.42 C ATOM 327 OE1 GLN A 17 0.663 -13.439 -16.861 1.00 54.14 O ATOM 328 NE2 GLN A 17 1.664 -12.671 -15.004 1.00 61.11 N ATOM 0 H GLN A 17 -0.601 -8.201 -16.056 1.00 41.32 H new ATOM 0 HA GLN A 17 2.102 -8.785 -15.995 1.00 0.53 H new ATOM 0 HB2 GLN A 17 0.103 -10.355 -15.902 1.00 3.54 H new ATOM 0 HB3 GLN A 17 -0.028 -10.200 -17.643 1.00 3.54 H new ATOM 0 HG2 GLN A 17 1.825 -11.488 -18.050 1.00 32.44 H new ATOM 0 HG3 GLN A 17 2.663 -10.948 -16.608 1.00 32.44 H new ATOM 0 HE21 GLN A 17 2.188 -11.918 -14.558 1.00 61.11 H new ATOM 0 HE22 GLN A 17 1.423 -13.508 -14.474 1.00 61.11 H new ATOM 337 N ARG A 18 1.082 -7.748 -18.919 1.00 13.43 N ATOM 338 CA ARG A 18 1.525 -7.328 -20.243 1.00 21.23 C ATOM 339 C ARG A 18 2.286 -6.008 -20.168 1.00 44.12 C ATOM 340 O ARG A 18 3.235 -5.785 -20.920 1.00 54.32 O ATOM 341 CB ARG A 18 0.327 -7.186 -21.184 1.00 24.23 C ATOM 342 CG ARG A 18 -0.567 -8.414 -21.221 1.00 32.45 C ATOM 343 CD ARG A 18 -1.798 -8.181 -22.082 1.00 73.33 C ATOM 344 NE ARG A 18 -1.476 -8.174 -23.507 1.00 30.33 N ATOM 345 CZ ARG A 18 -2.393 -8.151 -24.468 1.00 20.35 C ATOM 346 NH1 ARG A 18 -3.682 -8.133 -24.158 1.00 11.31 N ATOM 347 NH2 ARG A 18 -2.021 -8.146 -25.741 1.00 71.32 N ATOM 0 H ARG A 18 0.116 -7.504 -18.701 1.00 13.43 H new ATOM 0 HA ARG A 18 2.196 -8.093 -20.634 1.00 21.23 H new ATOM 0 HB2 ARG A 18 -0.266 -6.325 -20.876 1.00 24.23 H new ATOM 0 HB3 ARG A 18 0.689 -6.980 -22.191 1.00 24.23 H new ATOM 0 HG2 ARG A 18 -0.005 -9.263 -21.610 1.00 32.45 H new ATOM 0 HG3 ARG A 18 -0.874 -8.673 -20.208 1.00 32.45 H new ATOM 0 HD2 ARG A 18 -2.534 -8.959 -21.880 1.00 73.33 H new ATOM 0 HD3 ARG A 18 -2.257 -7.230 -21.809 1.00 73.33 H new ATOM 0 HE ARG A 18 -0.493 -8.188 -23.779 1.00 30.33 H new ATOM 0 HH11 ARG A 18 -3.971 -8.137 -23.180 1.00 11.31 H new ATOM 0 HH12 ARG A 18 -4.384 -8.115 -24.898 1.00 11.31 H new ATOM 0 HH21 ARG A 18 -1.030 -8.160 -25.983 1.00 71.32 H new ATOM 0 HH22 ARG A 18 -2.726 -8.128 -26.478 1.00 71.32 H new ATOM 361 N GLN A 19 1.863 -5.138 -19.257 1.00 45.51 N ATOM 362 CA GLN A 19 2.505 -3.839 -19.086 1.00 31.31 C ATOM 363 C GLN A 19 3.949 -4.002 -18.624 1.00 62.40 C ATOM 364 O GLN A 19 4.855 -3.352 -19.145 1.00 13.34 O ATOM 365 CB GLN A 19 1.727 -2.992 -18.078 1.00 2.52 C ATOM 366 CG GLN A 19 1.767 -1.502 -18.377 1.00 53.41 C ATOM 367 CD GLN A 19 1.847 -0.656 -17.121 1.00 71.14 C ATOM 368 OE1 GLN A 19 1.225 -0.971 -16.106 1.00 53.34 O ATOM 369 NE2 GLN A 19 2.616 0.425 -17.183 1.00 72.23 N ATOM 0 H GLN A 19 1.080 -5.308 -18.626 1.00 45.51 H new ATOM 0 HA GLN A 19 2.507 -3.333 -20.051 1.00 31.31 H new ATOM 0 HB2 GLN A 19 0.689 -3.323 -18.062 1.00 2.52 H new ATOM 0 HB3 GLN A 19 2.132 -3.165 -17.081 1.00 2.52 H new ATOM 0 HG2 GLN A 19 2.627 -1.286 -19.011 1.00 53.41 H new ATOM 0 HG3 GLN A 19 0.877 -1.225 -18.941 1.00 53.41 H new ATOM 0 HE21 GLN A 19 3.114 0.648 -18.045 1.00 72.23 H new ATOM 0 HE22 GLN A 19 2.709 1.032 -16.369 1.00 72.23 H new ATOM 378 N ALA A 20 4.157 -4.875 -17.643 1.00 54.03 N ATOM 379 CA ALA A 20 5.491 -5.125 -17.112 1.00 50.45 C ATOM 380 C ALA A 20 6.289 -6.035 -18.040 1.00 22.04 C ATOM 381 O ALA A 20 7.337 -5.645 -18.557 1.00 31.32 O ATOM 382 CB ALA A 20 5.400 -5.734 -15.721 1.00 41.22 C ATOM 0 H ALA A 20 3.418 -5.421 -17.200 1.00 54.03 H new ATOM 0 HA ALA A 20 6.013 -4.171 -17.044 1.00 50.45 H new ATOM 0 HB1 ALA A 20 6.404 -5.915 -15.337 1.00 41.22 H new ATOM 0 HB2 ALA A 20 4.876 -5.047 -15.057 1.00 41.22 H new ATOM 0 HB3 ALA A 20 4.855 -6.677 -15.771 1.00 41.22 H new TER 388 ALA A 20