USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 290 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 5 THR OG1 : rot 31:sc= 0.148 USER MOD Single : A 7 TYR OH : rot 65:sc= 1.07 USER MOD Single : A 15 GLN : amide:sc= -0.78 K(o=-0.78,f=-2.6) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= 0.667 K(o=0.67,f=-0.48) USER MOD Single : A 28 GLN : amide:sc= 1.52 K(o=1.5,f=-8.2!) USER MOD Single : A 29 GLN : amide:sc= -0.146 K(o=-0.15,f=-1.8) USER MOD Single : A 33 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0161) USER MOD ----------------------------------------------------------------- ATOM 57 N THR A 5 4.833 -7.662 3.755 1.00 54.12 N ATOM 58 CA THR A 5 5.479 -7.419 5.038 1.00 0.22 C ATOM 59 C THR A 5 5.103 -8.490 6.055 1.00 32.30 C ATOM 60 O THR A 5 5.878 -8.800 6.959 1.00 41.11 O ATOM 61 CB THR A 5 5.103 -6.036 5.604 1.00 62.15 C ATOM 62 OG1 THR A 5 5.362 -5.021 4.627 1.00 2.24 O ATOM 63 CG2 THR A 5 5.888 -5.739 6.872 1.00 11.34 C ATOM 0 HA THR A 5 6.554 -7.451 4.861 1.00 0.22 H new ATOM 0 HB THR A 5 4.041 -6.043 5.847 1.00 62.15 H new ATOM 0 HG1 THR A 5 5.240 -5.393 3.729 1.00 2.24 H new ATOM 0 HG21 THR A 5 5.606 -4.758 7.253 1.00 11.34 H new ATOM 0 HG22 THR A 5 5.667 -6.497 7.623 1.00 11.34 H new ATOM 0 HG23 THR A 5 6.955 -5.749 6.650 1.00 11.34 H new ATOM 71 N GLU A 6 3.908 -9.053 5.900 1.00 24.23 N ATOM 72 CA GLU A 6 3.431 -10.091 6.807 1.00 55.34 C ATOM 73 C GLU A 6 3.871 -11.473 6.332 1.00 54.30 C ATOM 74 O GLU A 6 4.416 -12.262 7.104 1.00 12.31 O ATOM 75 CB GLU A 6 1.905 -10.039 6.917 1.00 23.25 C ATOM 76 CG GLU A 6 1.340 -10.972 7.976 1.00 41.23 C ATOM 77 CD GLU A 6 1.960 -10.748 9.341 1.00 32.24 C ATOM 78 OE1 GLU A 6 2.154 -9.574 9.719 1.00 51.50 O ATOM 79 OE2 GLU A 6 2.251 -11.747 10.032 1.00 11.32 O ATOM 0 H GLU A 6 3.254 -8.808 5.157 1.00 24.23 H new ATOM 0 HA GLU A 6 3.866 -9.909 7.790 1.00 55.34 H new ATOM 0 HB2 GLU A 6 1.600 -9.018 7.144 1.00 23.25 H new ATOM 0 HB3 GLU A 6 1.470 -10.294 5.951 1.00 23.25 H new ATOM 0 HG2 GLU A 6 0.262 -10.829 8.043 1.00 41.23 H new ATOM 0 HG3 GLU A 6 1.506 -12.005 7.671 1.00 41.23 H new ATOM 86 N TYR A 7 3.629 -11.758 5.057 1.00 22.34 N ATOM 87 CA TYR A 7 3.997 -13.045 4.480 1.00 62.44 C ATOM 88 C TYR A 7 5.474 -13.347 4.717 1.00 52.11 C ATOM 89 O TYR A 7 5.840 -14.467 5.072 1.00 41.24 O ATOM 90 CB TYR A 7 3.697 -13.059 2.980 1.00 61.42 C ATOM 91 CG TYR A 7 4.035 -14.371 2.307 1.00 53.41 C ATOM 92 CD1 TYR A 7 3.231 -15.490 2.480 1.00 32.42 C ATOM 93 CD2 TYR A 7 5.157 -14.489 1.497 1.00 64.23 C ATOM 94 CE1 TYR A 7 3.536 -16.690 1.868 1.00 61.51 C ATOM 95 CE2 TYR A 7 5.470 -15.685 0.879 1.00 14.02 C ATOM 96 CZ TYR A 7 4.656 -16.783 1.068 1.00 2.23 C ATOM 97 OH TYR A 7 4.963 -17.976 0.455 1.00 31.15 O ATOM 0 H TYR A 7 3.180 -11.116 4.404 1.00 22.34 H new ATOM 0 HA TYR A 7 3.404 -13.817 4.970 1.00 62.44 H new ATOM 0 HB2 TYR A 7 2.639 -12.844 2.827 1.00 61.42 H new ATOM 0 HB3 TYR A 7 4.258 -12.258 2.498 1.00 61.42 H new ATOM 0 HD1 TYR A 7 2.352 -15.421 3.104 1.00 32.42 H new ATOM 0 HD2 TYR A 7 5.796 -13.631 1.347 1.00 64.23 H new ATOM 0 HE1 TYR A 7 2.901 -17.551 2.015 1.00 61.51 H new ATOM 0 HE2 TYR A 7 6.346 -15.760 0.252 1.00 14.02 H new ATOM 0 HH TYR A 7 4.266 -18.198 -0.197 1.00 31.15 H new ATOM 107 N GLU A 8 6.316 -12.338 4.519 1.00 44.12 N ATOM 108 CA GLU A 8 7.753 -12.495 4.711 1.00 44.40 C ATOM 109 C GLU A 8 8.071 -12.880 6.153 1.00 14.42 C ATOM 110 O GLU A 8 8.839 -13.807 6.404 1.00 24.13 O ATOM 111 CB GLU A 8 8.483 -11.201 4.345 1.00 45.24 C ATOM 112 CG GLU A 8 8.450 -10.883 2.859 1.00 14.52 C ATOM 113 CD GLU A 8 9.006 -9.508 2.544 1.00 0.54 C ATOM 114 OE1 GLU A 8 8.699 -8.557 3.294 1.00 44.13 O ATOM 115 OE2 GLU A 8 9.749 -9.383 1.548 1.00 13.30 O ATOM 0 H GLU A 8 6.029 -11.404 4.226 1.00 44.12 H new ATOM 0 HA GLU A 8 8.096 -13.296 4.055 1.00 44.40 H new ATOM 0 HB2 GLU A 8 8.036 -10.373 4.895 1.00 45.24 H new ATOM 0 HB3 GLU A 8 9.521 -11.275 4.669 1.00 45.24 H new ATOM 0 HG2 GLU A 8 9.023 -11.635 2.317 1.00 14.52 H new ATOM 0 HG3 GLU A 8 7.423 -10.946 2.501 1.00 14.52 H new ATOM 122 N ALA A 9 7.473 -12.159 7.097 1.00 71.43 N ATOM 123 CA ALA A 9 7.690 -12.426 8.513 1.00 11.43 C ATOM 124 C ALA A 9 7.298 -13.856 8.869 1.00 2.34 C ATOM 125 O ALA A 9 7.789 -14.420 9.848 1.00 42.51 O ATOM 126 CB ALA A 9 6.907 -11.435 9.362 1.00 3.14 C ATOM 0 H ALA A 9 6.835 -11.386 6.906 1.00 71.43 H new ATOM 0 HA ALA A 9 8.753 -12.307 8.721 1.00 11.43 H new ATOM 0 HB1 ALA A 9 7.078 -11.646 10.418 1.00 3.14 H new ATOM 0 HB2 ALA A 9 7.238 -10.421 9.136 1.00 3.14 H new ATOM 0 HB3 ALA A 9 5.844 -11.527 9.141 1.00 3.14 H new ATOM 132 N CYS A 10 6.410 -14.438 8.070 1.00 45.40 N ATOM 133 CA CYS A 10 5.951 -15.802 8.301 1.00 43.20 C ATOM 134 C CYS A 10 6.944 -16.813 7.735 1.00 71.13 C ATOM 135 O CYS A 10 7.173 -17.870 8.323 1.00 1.23 O ATOM 136 CB CYS A 10 4.574 -16.013 7.668 1.00 4.21 C ATOM 137 SG CYS A 10 3.984 -17.735 7.728 1.00 24.23 S ATOM 0 H CYS A 10 5.994 -13.986 7.256 1.00 45.40 H new ATOM 0 HA CYS A 10 5.876 -15.956 9.377 1.00 43.20 H new ATOM 0 HB2 CYS A 10 3.851 -15.375 8.176 1.00 4.21 H new ATOM 0 HB3 CYS A 10 4.611 -15.689 6.628 1.00 4.21 H new ATOM 142 N ARG A 11 7.530 -16.481 6.589 1.00 53.11 N ATOM 143 CA ARG A 11 8.497 -17.360 5.942 1.00 12.24 C ATOM 144 C ARG A 11 9.817 -17.372 6.707 1.00 0.44 C ATOM 145 O ARG A 11 10.514 -18.386 6.749 1.00 53.23 O ATOM 146 CB ARG A 11 8.736 -16.916 4.498 1.00 12.52 C ATOM 147 CG ARG A 11 7.720 -17.472 3.514 1.00 41.12 C ATOM 148 CD ARG A 11 8.201 -17.331 2.078 1.00 11.00 C ATOM 149 NE ARG A 11 7.590 -18.323 1.197 1.00 43.44 N ATOM 150 CZ ARG A 11 8.001 -19.583 1.113 1.00 72.13 C ATOM 151 NH1 ARG A 11 9.017 -20.004 1.853 1.00 12.45 N ATOM 152 NH2 ARG A 11 7.394 -20.426 0.287 1.00 61.11 N ATOM 0 H ARG A 11 7.352 -15.610 6.090 1.00 53.11 H new ATOM 0 HA ARG A 11 8.088 -18.370 5.941 1.00 12.24 H new ATOM 0 HB2 ARG A 11 8.714 -15.827 4.453 1.00 12.52 H new ATOM 0 HB3 ARG A 11 9.734 -17.228 4.191 1.00 12.52 H new ATOM 0 HG2 ARG A 11 7.535 -18.523 3.735 1.00 41.12 H new ATOM 0 HG3 ARG A 11 6.771 -16.949 3.634 1.00 41.12 H new ATOM 0 HD2 ARG A 11 7.968 -16.330 1.714 1.00 11.00 H new ATOM 0 HD3 ARG A 11 9.285 -17.437 2.047 1.00 11.00 H new ATOM 0 HE ARG A 11 6.805 -18.032 0.615 1.00 43.44 H new ATOM 0 HH11 ARG A 11 9.486 -19.359 2.490 1.00 12.45 H new ATOM 0 HH12 ARG A 11 9.330 -20.972 1.786 1.00 12.45 H new ATOM 0 HH21 ARG A 11 6.611 -20.106 -0.284 1.00 61.11 H new ATOM 0 HH22 ARG A 11 7.710 -21.394 0.223 1.00 61.11 H new ATOM 166 N VAL A 12 10.155 -16.237 7.312 1.00 42.03 N ATOM 167 CA VAL A 12 11.391 -16.117 8.076 1.00 41.43 C ATOM 168 C VAL A 12 11.227 -16.686 9.480 1.00 33.32 C ATOM 169 O VAL A 12 12.190 -17.152 10.089 1.00 61.33 O ATOM 170 CB VAL A 12 11.846 -14.649 8.179 1.00 4.21 C ATOM 171 CG1 VAL A 12 13.125 -14.542 8.996 1.00 31.42 C ATOM 172 CG2 VAL A 12 12.039 -14.052 6.793 1.00 75.20 C ATOM 0 H VAL A 12 9.590 -15.388 7.288 1.00 42.03 H new ATOM 0 HA VAL A 12 12.150 -16.689 7.542 1.00 41.43 H new ATOM 0 HB VAL A 12 11.068 -14.081 8.689 1.00 4.21 H new ATOM 0 HG11 VAL A 12 13.431 -13.498 9.058 1.00 31.42 H new ATOM 0 HG12 VAL A 12 12.949 -14.929 10.000 1.00 31.42 H new ATOM 0 HG13 VAL A 12 13.913 -15.123 8.517 1.00 31.42 H new ATOM 0 HG21 VAL A 12 12.360 -13.015 6.885 1.00 75.20 H new ATOM 0 HG22 VAL A 12 12.797 -14.620 6.254 1.00 75.20 H new ATOM 0 HG23 VAL A 12 11.098 -14.093 6.245 1.00 75.20 H new ATOM 182 N ARG A 13 10.000 -16.646 9.989 1.00 33.12 N ATOM 183 CA ARG A 13 9.709 -17.158 11.323 1.00 53.10 C ATOM 184 C ARG A 13 9.433 -18.658 11.281 1.00 22.14 C ATOM 185 O ARG A 13 9.958 -19.419 12.095 1.00 61.45 O ATOM 186 CB ARG A 13 8.508 -16.424 11.923 1.00 31.41 C ATOM 187 CG ARG A 13 8.847 -15.048 12.471 1.00 12.22 C ATOM 188 CD ARG A 13 7.632 -14.384 13.100 1.00 53.11 C ATOM 189 NE ARG A 13 6.960 -15.263 14.053 1.00 13.33 N ATOM 190 CZ ARG A 13 7.394 -15.474 15.291 1.00 65.15 C ATOM 191 NH1 ARG A 13 8.495 -14.873 15.722 1.00 15.20 N ATOM 192 NH2 ARG A 13 6.728 -16.288 16.099 1.00 20.12 N ATOM 0 H ARG A 13 9.191 -16.264 9.498 1.00 33.12 H new ATOM 0 HA ARG A 13 10.583 -16.984 11.951 1.00 53.10 H new ATOM 0 HB2 ARG A 13 7.737 -16.322 11.159 1.00 31.41 H new ATOM 0 HB3 ARG A 13 8.085 -17.031 12.724 1.00 31.41 H new ATOM 0 HG2 ARG A 13 9.640 -15.136 13.214 1.00 12.22 H new ATOM 0 HG3 ARG A 13 9.231 -14.420 11.667 1.00 12.22 H new ATOM 0 HD2 ARG A 13 7.940 -13.469 13.606 1.00 53.11 H new ATOM 0 HD3 ARG A 13 6.931 -14.095 12.317 1.00 53.11 H new ATOM 0 HE ARG A 13 6.111 -15.741 13.752 1.00 13.33 H new ATOM 0 HH11 ARG A 13 9.010 -14.247 15.103 1.00 15.20 H new ATOM 0 HH12 ARG A 13 8.826 -15.036 16.673 1.00 15.20 H new ATOM 0 HH21 ARG A 13 5.882 -16.753 15.770 1.00 20.12 H new ATOM 0 HH22 ARG A 13 7.062 -16.449 17.049 1.00 20.12 H new ATOM 206 N CYS A 14 8.606 -19.076 10.329 1.00 30.33 N ATOM 207 CA CYS A 14 8.259 -20.485 10.181 1.00 1.43 C ATOM 208 C CYS A 14 9.496 -21.318 9.858 1.00 34.42 C ATOM 209 O CYS A 14 9.721 -22.370 10.457 1.00 13.52 O ATOM 210 CB CYS A 14 7.210 -20.660 9.081 1.00 23.23 C ATOM 211 SG CYS A 14 6.618 -22.372 8.885 1.00 41.30 S ATOM 0 H CYS A 14 8.163 -18.459 9.648 1.00 30.33 H new ATOM 0 HA CYS A 14 7.845 -20.834 11.127 1.00 1.43 H new ATOM 0 HB2 CYS A 14 6.359 -20.015 9.299 1.00 23.23 H new ATOM 0 HB3 CYS A 14 7.632 -20.322 8.134 1.00 23.23 H new ATOM 216 N GLN A 15 10.293 -20.841 8.908 1.00 53.21 N ATOM 217 CA GLN A 15 11.506 -21.542 8.505 1.00 32.52 C ATOM 218 C GLN A 15 12.432 -21.757 9.698 1.00 50.23 C ATOM 219 O GLN A 15 13.234 -22.691 9.714 1.00 34.04 O ATOM 220 CB GLN A 15 12.235 -20.758 7.413 1.00 72.44 C ATOM 221 CG GLN A 15 12.938 -19.512 7.925 1.00 64.03 C ATOM 222 CD GLN A 15 14.416 -19.739 8.179 1.00 53.52 C ATOM 223 OE1 GLN A 15 14.877 -20.878 8.253 1.00 41.22 O ATOM 224 NE2 GLN A 15 15.167 -18.652 8.314 1.00 51.12 N ATOM 0 H GLN A 15 10.121 -19.972 8.403 1.00 53.21 H new ATOM 0 HA GLN A 15 11.218 -22.517 8.111 1.00 32.52 H new ATOM 0 HB2 GLN A 15 12.968 -21.409 6.938 1.00 72.44 H new ATOM 0 HB3 GLN A 15 11.518 -20.470 6.644 1.00 72.44 H new ATOM 0 HG2 GLN A 15 12.817 -18.707 7.200 1.00 64.03 H new ATOM 0 HG3 GLN A 15 12.461 -19.183 8.848 1.00 64.03 H new ATOM 0 HE21 GLN A 15 14.743 -17.727 8.245 1.00 51.12 H new ATOM 0 HE22 GLN A 15 16.168 -18.742 8.486 1.00 51.12 H new ATOM 233 N VAL A 16 12.317 -20.885 10.695 1.00 73.14 N ATOM 234 CA VAL A 16 13.143 -20.979 11.892 1.00 21.31 C ATOM 235 C VAL A 16 12.438 -21.775 12.985 1.00 3.21 C ATOM 236 O VAL A 16 13.083 -22.355 13.858 1.00 33.21 O ATOM 237 CB VAL A 16 13.502 -19.584 12.438 1.00 73.33 C ATOM 238 CG1 VAL A 16 14.342 -19.704 13.700 1.00 64.33 C ATOM 239 CG2 VAL A 16 14.228 -18.769 11.379 1.00 63.13 C ATOM 0 H VAL A 16 11.659 -20.105 10.697 1.00 73.14 H new ATOM 0 HA VAL A 16 14.059 -21.495 11.604 1.00 21.31 H new ATOM 0 HB VAL A 16 12.579 -19.064 12.694 1.00 73.33 H new ATOM 0 HG11 VAL A 16 14.586 -18.708 14.071 1.00 64.33 H new ATOM 0 HG12 VAL A 16 13.781 -20.247 14.460 1.00 64.33 H new ATOM 0 HG13 VAL A 16 15.262 -20.243 13.475 1.00 64.33 H new ATOM 0 HG21 VAL A 16 14.474 -17.786 11.781 1.00 63.13 H new ATOM 0 HG22 VAL A 16 15.145 -19.283 11.090 1.00 63.13 H new ATOM 0 HG23 VAL A 16 13.586 -18.653 10.506 1.00 63.13 H new ATOM 249 N ALA A 17 11.111 -21.797 12.930 1.00 34.41 N ATOM 250 CA ALA A 17 10.318 -22.524 13.914 1.00 54.10 C ATOM 251 C ALA A 17 10.799 -23.964 14.052 1.00 71.23 C ATOM 252 O ALA A 17 11.200 -24.393 15.133 1.00 34.12 O ATOM 253 CB ALA A 17 8.845 -22.492 13.533 1.00 50.43 C ATOM 0 H ALA A 17 10.562 -21.320 12.215 1.00 34.41 H new ATOM 0 HA ALA A 17 10.443 -22.033 14.879 1.00 54.10 H new ATOM 0 HB1 ALA A 17 8.265 -23.039 14.276 1.00 50.43 H new ATOM 0 HB2 ALA A 17 8.502 -21.458 13.493 1.00 50.43 H new ATOM 0 HB3 ALA A 17 8.712 -22.956 12.556 1.00 50.43 H new ATOM 259 N GLU A 18 10.756 -24.706 12.949 1.00 14.22 N ATOM 260 CA GLU A 18 11.186 -26.099 12.949 1.00 4.01 C ATOM 261 C GLU A 18 11.821 -26.472 11.612 1.00 33.24 C ATOM 262 O GLU A 18 11.850 -25.668 10.680 1.00 34.20 O ATOM 263 CB GLU A 18 10.001 -27.022 13.239 1.00 23.42 C ATOM 264 CG GLU A 18 9.559 -27.006 14.693 1.00 73.23 C ATOM 265 CD GLU A 18 8.563 -25.901 14.987 1.00 33.40 C ATOM 266 OE1 GLU A 18 7.663 -25.674 14.151 1.00 23.31 O ATOM 267 OE2 GLU A 18 8.683 -25.264 16.054 1.00 1.13 O ATOM 0 H GLU A 18 10.428 -24.366 12.045 1.00 14.22 H new ATOM 0 HA GLU A 18 11.933 -26.222 13.733 1.00 4.01 H new ATOM 0 HB2 GLU A 18 9.161 -26.729 12.609 1.00 23.42 H new ATOM 0 HB3 GLU A 18 10.268 -28.041 12.960 1.00 23.42 H new ATOM 0 HG2 GLU A 18 9.113 -27.968 14.944 1.00 73.23 H new ATOM 0 HG3 GLU A 18 10.433 -26.883 15.333 1.00 73.23 H new ATOM 274 N HIS A 19 12.329 -27.698 11.527 1.00 51.42 N ATOM 275 CA HIS A 19 12.963 -28.178 10.305 1.00 62.55 C ATOM 276 C HIS A 19 12.291 -29.456 9.810 1.00 4.01 C ATOM 277 O HIS A 19 12.956 -30.459 9.554 1.00 34.42 O ATOM 278 CB HIS A 19 14.452 -28.431 10.543 1.00 43.10 C ATOM 279 CG HIS A 19 15.142 -27.311 11.259 1.00 24.12 C ATOM 280 ND1 HIS A 19 15.597 -26.177 10.621 1.00 42.40 N ATOM 281 CD2 HIS A 19 15.453 -27.155 12.567 1.00 21.24 C ATOM 282 CE1 HIS A 19 16.159 -25.372 11.505 1.00 24.13 C ATOM 283 NE2 HIS A 19 16.085 -25.942 12.694 1.00 34.52 N ATOM 0 H HIS A 19 12.314 -28.376 12.289 1.00 51.42 H new ATOM 0 HA HIS A 19 12.850 -27.409 9.541 1.00 62.55 H new ATOM 0 HB2 HIS A 19 14.569 -29.348 11.121 1.00 43.10 H new ATOM 0 HB3 HIS A 19 14.942 -28.595 9.583 1.00 43.10 H new ATOM 0 HD2 HIS A 19 15.243 -27.854 13.363 1.00 21.24 H new ATOM 0 HE1 HIS A 19 16.603 -24.411 11.292 1.00 24.13 H new ATOM 0 HE2 HIS A 19 16.439 -25.546 13.565 1.00 34.52 H new ATOM 291 N GLY A 20 10.969 -29.411 9.679 1.00 71.01 N ATOM 292 CA GLY A 20 10.230 -30.571 9.217 1.00 75.03 C ATOM 293 C GLY A 20 9.851 -30.472 7.752 1.00 12.54 C ATOM 294 O GLY A 20 10.313 -29.577 7.043 1.00 33.35 O ATOM 0 H GLY A 20 10.397 -28.592 9.885 1.00 71.01 H new ATOM 0 HA2 GLY A 20 10.831 -31.467 9.374 1.00 75.03 H new ATOM 0 HA3 GLY A 20 9.326 -30.684 9.816 1.00 75.03 H new ATOM 298 N VAL A 21 9.008 -31.393 7.297 1.00 64.34 N ATOM 299 CA VAL A 21 8.568 -31.406 5.907 1.00 61.13 C ATOM 300 C VAL A 21 7.054 -31.262 5.809 1.00 54.33 C ATOM 301 O VAL A 21 6.546 -30.491 4.995 1.00 75.54 O ATOM 302 CB VAL A 21 8.996 -32.703 5.194 1.00 3.32 C ATOM 303 CG1 VAL A 21 8.553 -32.684 3.739 1.00 23.02 C ATOM 304 CG2 VAL A 21 10.502 -32.896 5.299 1.00 14.34 C ATOM 0 H VAL A 21 8.616 -32.140 7.871 1.00 64.34 H new ATOM 0 HA VAL A 21 9.044 -30.557 5.417 1.00 61.13 H new ATOM 0 HB VAL A 21 8.509 -33.545 5.686 1.00 3.32 H new ATOM 0 HG11 VAL A 21 8.864 -33.608 3.252 1.00 23.02 H new ATOM 0 HG12 VAL A 21 7.468 -32.596 3.690 1.00 23.02 H new ATOM 0 HG13 VAL A 21 9.009 -31.835 3.231 1.00 23.02 H new ATOM 0 HG21 VAL A 21 10.787 -33.817 4.790 1.00 14.34 H new ATOM 0 HG22 VAL A 21 11.010 -32.052 4.833 1.00 14.34 H new ATOM 0 HG23 VAL A 21 10.789 -32.958 6.349 1.00 14.34 H new ATOM 314 N GLU A 22 6.338 -32.008 6.644 1.00 0.15 N ATOM 315 CA GLU A 22 4.881 -31.963 6.651 1.00 14.41 C ATOM 316 C GLU A 22 4.379 -30.665 7.279 1.00 24.45 C ATOM 317 O GLU A 22 3.374 -30.101 6.846 1.00 25.35 O ATOM 318 CB GLU A 22 4.314 -33.163 7.412 1.00 3.04 C ATOM 319 CG GLU A 22 4.138 -34.402 6.551 1.00 62.11 C ATOM 320 CD GLU A 22 3.812 -35.638 7.366 1.00 24.35 C ATOM 321 OE1 GLU A 22 3.678 -35.515 8.602 1.00 0.50 O ATOM 322 OE2 GLU A 22 3.692 -36.729 6.770 1.00 2.41 O ATOM 0 H GLU A 22 6.743 -32.651 7.324 1.00 0.15 H new ATOM 0 HA GLU A 22 4.538 -32.003 5.617 1.00 14.41 H new ATOM 0 HB2 GLU A 22 4.976 -33.400 8.244 1.00 3.04 H new ATOM 0 HB3 GLU A 22 3.350 -32.888 7.840 1.00 3.04 H new ATOM 0 HG2 GLU A 22 3.341 -34.227 5.828 1.00 62.11 H new ATOM 0 HG3 GLU A 22 5.051 -34.577 5.982 1.00 62.11 H new ATOM 329 N ARG A 23 5.087 -30.199 8.303 1.00 11.12 N ATOM 330 CA ARG A 23 4.714 -28.970 8.993 1.00 54.21 C ATOM 331 C ARG A 23 5.259 -27.748 8.260 1.00 50.24 C ATOM 332 O ARG A 23 4.619 -26.697 8.225 1.00 62.23 O ATOM 333 CB ARG A 23 5.234 -28.989 10.431 1.00 12.14 C ATOM 334 CG ARG A 23 5.192 -27.631 11.112 1.00 0.42 C ATOM 335 CD ARG A 23 5.280 -27.763 12.625 1.00 40.54 C ATOM 336 NE ARG A 23 4.206 -28.592 13.165 1.00 64.10 N ATOM 337 CZ ARG A 23 2.953 -28.173 13.304 1.00 25.45 C ATOM 338 NH1 ARG A 23 2.619 -26.942 12.945 1.00 75.02 N ATOM 339 NH2 ARG A 23 2.032 -28.987 13.804 1.00 24.43 N ATOM 0 H ARG A 23 5.922 -30.654 8.673 1.00 11.12 H new ATOM 0 HA ARG A 23 3.626 -28.908 9.008 1.00 54.21 H new ATOM 0 HB2 ARG A 23 4.643 -29.696 11.013 1.00 12.14 H new ATOM 0 HB3 ARG A 23 6.261 -29.355 10.432 1.00 12.14 H new ATOM 0 HG2 ARG A 23 6.016 -27.016 10.751 1.00 0.42 H new ATOM 0 HG3 ARG A 23 4.269 -27.117 10.844 1.00 0.42 H new ATOM 0 HD2 ARG A 23 6.243 -28.196 12.896 1.00 40.54 H new ATOM 0 HD3 ARG A 23 5.237 -26.773 13.078 1.00 40.54 H new ATOM 0 HE ARG A 23 4.430 -29.545 13.451 1.00 64.10 H new ATOM 0 HH11 ARG A 23 3.325 -26.314 12.561 1.00 75.02 H new ATOM 0 HH12 ARG A 23 1.656 -26.623 13.053 1.00 75.02 H new ATOM 0 HH21 ARG A 23 2.286 -29.935 14.082 1.00 24.43 H new ATOM 0 HH22 ARG A 23 1.070 -28.665 13.910 1.00 24.43 H new ATOM 353 N GLN A 24 6.444 -27.894 7.676 1.00 23.34 N ATOM 354 CA GLN A 24 7.076 -26.802 6.945 1.00 15.13 C ATOM 355 C GLN A 24 6.275 -26.448 5.697 1.00 75.13 C ATOM 356 O GLN A 24 6.125 -25.275 5.355 1.00 2.20 O ATOM 357 CB GLN A 24 8.506 -27.179 6.558 1.00 64.31 C ATOM 358 CG GLN A 24 9.401 -25.980 6.291 1.00 0.54 C ATOM 359 CD GLN A 24 9.817 -25.268 7.564 1.00 42.24 C ATOM 360 OE1 GLN A 24 9.074 -24.446 8.100 1.00 1.42 O ATOM 361 NE2 GLN A 24 11.011 -25.581 8.054 1.00 11.10 N ATOM 0 H GLN A 24 6.986 -28.758 7.695 1.00 23.34 H new ATOM 0 HA GLN A 24 7.103 -25.929 7.597 1.00 15.13 H new ATOM 0 HB2 GLN A 24 8.944 -27.778 7.357 1.00 64.31 H new ATOM 0 HB3 GLN A 24 8.479 -27.807 5.667 1.00 64.31 H new ATOM 0 HG2 GLN A 24 10.292 -26.308 5.755 1.00 0.54 H new ATOM 0 HG3 GLN A 24 8.878 -25.278 5.641 1.00 0.54 H new ATOM 0 HE21 GLN A 24 11.594 -26.268 7.577 1.00 11.10 H new ATOM 0 HE22 GLN A 24 11.345 -25.134 8.908 1.00 11.10 H new ATOM 370 N ARG A 25 5.762 -27.470 5.019 1.00 32.12 N ATOM 371 CA ARG A 25 4.977 -27.267 3.807 1.00 4.33 C ATOM 372 C ARG A 25 3.597 -26.707 4.140 1.00 23.44 C ATOM 373 O ARG A 25 3.187 -25.680 3.601 1.00 14.44 O ATOM 374 CB ARG A 25 4.835 -28.582 3.040 1.00 75.41 C ATOM 375 CG ARG A 25 5.961 -28.837 2.052 1.00 43.30 C ATOM 376 CD ARG A 25 5.814 -30.191 1.376 1.00 4.10 C ATOM 377 NE ARG A 25 4.653 -30.238 0.492 1.00 31.30 N ATOM 378 CZ ARG A 25 4.621 -29.673 -0.710 1.00 35.42 C ATOM 379 NH1 ARG A 25 5.680 -29.022 -1.169 1.00 23.04 N ATOM 380 NH2 ARG A 25 3.526 -29.760 -1.456 1.00 5.14 N ATOM 0 H ARG A 25 5.876 -28.447 5.289 1.00 32.12 H new ATOM 0 HA ARG A 25 5.501 -26.545 3.181 1.00 4.33 H new ATOM 0 HB2 ARG A 25 4.795 -29.406 3.753 1.00 75.41 H new ATOM 0 HB3 ARG A 25 3.886 -28.579 2.503 1.00 75.41 H new ATOM 0 HG2 ARG A 25 5.969 -28.051 1.297 1.00 43.30 H new ATOM 0 HG3 ARG A 25 6.919 -28.790 2.570 1.00 43.30 H new ATOM 0 HD2 ARG A 25 6.715 -30.410 0.803 1.00 4.10 H new ATOM 0 HD3 ARG A 25 5.723 -30.967 2.136 1.00 4.10 H new ATOM 0 HE ARG A 25 3.821 -30.732 0.815 1.00 31.30 H new ATOM 0 HH11 ARG A 25 6.523 -28.954 -0.599 1.00 23.04 H new ATOM 0 HH12 ARG A 25 5.652 -28.589 -2.092 1.00 23.04 H new ATOM 0 HH21 ARG A 25 2.709 -30.261 -1.106 1.00 5.14 H new ATOM 0 HH22 ARG A 25 3.502 -29.326 -2.379 1.00 5.14 H new ATOM 394 N ARG A 26 2.887 -27.391 5.031 1.00 34.22 N ATOM 395 CA ARG A 26 1.552 -26.964 5.435 1.00 45.33 C ATOM 396 C ARG A 26 1.586 -25.552 6.013 1.00 34.24 C ATOM 397 O ARG A 26 0.617 -24.800 5.900 1.00 30.33 O ATOM 398 CB ARG A 26 0.972 -27.935 6.464 1.00 22.13 C ATOM 399 CG ARG A 26 0.438 -29.221 5.855 1.00 21.00 C ATOM 400 CD ARG A 26 -0.928 -29.012 5.221 1.00 52.40 C ATOM 401 NE ARG A 26 -1.607 -30.277 4.954 1.00 53.42 N ATOM 402 CZ ARG A 26 -2.900 -30.369 4.662 1.00 62.54 C ATOM 403 NH1 ARG A 26 -3.649 -29.277 4.599 1.00 62.22 N ATOM 404 NH2 ARG A 26 -3.445 -31.557 4.431 1.00 55.21 N ATOM 0 H ARG A 26 3.213 -28.243 5.487 1.00 34.22 H new ATOM 0 HA ARG A 26 0.915 -26.961 4.551 1.00 45.33 H new ATOM 0 HB2 ARG A 26 1.743 -28.181 7.193 1.00 22.13 H new ATOM 0 HB3 ARG A 26 0.167 -27.438 7.006 1.00 22.13 H new ATOM 0 HG2 ARG A 26 1.137 -29.586 5.103 1.00 21.00 H new ATOM 0 HG3 ARG A 26 0.369 -29.989 6.626 1.00 21.00 H new ATOM 0 HD2 ARG A 26 -1.545 -28.402 5.881 1.00 52.40 H new ATOM 0 HD3 ARG A 26 -0.814 -28.458 4.289 1.00 52.40 H new ATOM 0 HE ARG A 26 -1.059 -31.136 4.994 1.00 53.42 H new ATOM 0 HH11 ARG A 26 -3.233 -28.362 4.775 1.00 62.22 H new ATOM 0 HH12 ARG A 26 -4.641 -29.351 4.375 1.00 62.22 H new ATOM 0 HH21 ARG A 26 -2.871 -32.399 4.478 1.00 55.21 H new ATOM 0 HH22 ARG A 26 -4.438 -31.628 4.207 1.00 55.21 H new ATOM 418 N CYS A 27 2.706 -25.199 6.634 1.00 21.02 N ATOM 419 CA CYS A 27 2.866 -23.879 7.232 1.00 43.01 C ATOM 420 C CYS A 27 2.946 -22.800 6.155 1.00 34.43 C ATOM 421 O CYS A 27 2.304 -21.756 6.262 1.00 55.14 O ATOM 422 CB CYS A 27 4.124 -23.839 8.102 1.00 31.54 C ATOM 423 SG CYS A 27 4.531 -22.185 8.746 1.00 40.41 S ATOM 0 H CYS A 27 3.517 -25.809 6.736 1.00 21.02 H new ATOM 0 HA CYS A 27 1.994 -23.682 7.856 1.00 43.01 H new ATOM 0 HB2 CYS A 27 3.994 -24.522 8.941 1.00 31.54 H new ATOM 0 HB3 CYS A 27 4.968 -24.208 7.519 1.00 31.54 H new ATOM 428 N GLN A 28 3.737 -23.062 5.120 1.00 21.32 N ATOM 429 CA GLN A 28 3.900 -22.114 4.025 1.00 43.12 C ATOM 430 C GLN A 28 2.595 -21.942 3.255 1.00 41.51 C ATOM 431 O GLN A 28 2.340 -20.885 2.678 1.00 14.00 O ATOM 432 CB GLN A 28 5.007 -22.582 3.078 1.00 52.32 C ATOM 433 CG GLN A 28 6.409 -22.329 3.608 1.00 12.33 C ATOM 434 CD GLN A 28 7.466 -23.122 2.866 1.00 73.32 C ATOM 435 OE1 GLN A 28 7.992 -22.675 1.846 1.00 30.42 O ATOM 436 NE2 GLN A 28 7.783 -24.307 3.374 1.00 33.43 N ATOM 0 H GLN A 28 4.275 -23.923 5.017 1.00 21.32 H new ATOM 0 HA GLN A 28 4.179 -21.150 4.451 1.00 43.12 H new ATOM 0 HB2 GLN A 28 4.886 -23.649 2.890 1.00 52.32 H new ATOM 0 HB3 GLN A 28 4.893 -22.075 2.120 1.00 52.32 H new ATOM 0 HG2 GLN A 28 6.636 -21.266 3.530 1.00 12.33 H new ATOM 0 HG3 GLN A 28 6.445 -22.585 4.667 1.00 12.33 H new ATOM 0 HE21 GLN A 28 7.322 -24.638 4.221 1.00 33.43 H new ATOM 0 HE22 GLN A 28 8.488 -24.886 2.917 1.00 33.43 H new ATOM 445 N GLN A 29 1.774 -22.987 3.251 1.00 51.53 N ATOM 446 CA GLN A 29 0.496 -22.950 2.550 1.00 15.04 C ATOM 447 C GLN A 29 -0.517 -22.100 3.310 1.00 13.22 C ATOM 448 O GLN A 29 -1.149 -21.210 2.740 1.00 72.43 O ATOM 449 CB GLN A 29 -0.048 -24.367 2.364 1.00 75.42 C ATOM 450 CG GLN A 29 0.545 -25.094 1.168 1.00 61.40 C ATOM 451 CD GLN A 29 0.089 -24.511 -0.155 1.00 34.51 C ATOM 452 OE1 GLN A 29 -0.954 -23.861 -0.233 1.00 71.11 O ATOM 453 NE2 GLN A 29 0.869 -24.742 -1.204 1.00 50.44 N ATOM 0 H GLN A 29 1.971 -23.869 3.725 1.00 51.53 H new ATOM 0 HA GLN A 29 0.660 -22.499 1.571 1.00 15.04 H new ATOM 0 HB2 GLN A 29 0.152 -24.945 3.266 1.00 75.42 H new ATOM 0 HB3 GLN A 29 -1.131 -24.319 2.249 1.00 75.42 H new ATOM 0 HG2 GLN A 29 1.633 -25.050 1.224 1.00 61.40 H new ATOM 0 HG3 GLN A 29 0.265 -26.147 1.212 1.00 61.40 H new ATOM 0 HE21 GLN A 29 1.725 -25.286 -1.093 1.00 50.44 H new ATOM 0 HE22 GLN A 29 0.613 -24.375 -2.121 1.00 50.44 H new ATOM 462 N VAL A 30 -0.667 -22.379 4.601 1.00 35.50 N ATOM 463 CA VAL A 30 -1.603 -21.640 5.440 1.00 52.03 C ATOM 464 C VAL A 30 -1.382 -20.137 5.316 1.00 54.42 C ATOM 465 O VAL A 30 -2.327 -19.374 5.112 1.00 14.22 O ATOM 466 CB VAL A 30 -1.473 -22.047 6.920 1.00 42.45 C ATOM 467 CG1 VAL A 30 -2.435 -21.243 7.781 1.00 30.20 C ATOM 468 CG2 VAL A 30 -1.715 -23.539 7.085 1.00 75.32 C ATOM 0 H VAL A 30 -0.152 -23.112 5.089 1.00 35.50 H new ATOM 0 HA VAL A 30 -2.605 -21.887 5.090 1.00 52.03 H new ATOM 0 HB VAL A 30 -0.458 -21.829 7.252 1.00 42.45 H new ATOM 0 HG11 VAL A 30 -2.329 -21.544 8.823 1.00 30.20 H new ATOM 0 HG12 VAL A 30 -2.208 -20.181 7.685 1.00 30.20 H new ATOM 0 HG13 VAL A 30 -3.458 -21.427 7.452 1.00 30.20 H new ATOM 0 HG21 VAL A 30 -1.619 -23.809 8.137 1.00 75.32 H new ATOM 0 HG22 VAL A 30 -2.718 -23.786 6.737 1.00 75.32 H new ATOM 0 HG23 VAL A 30 -0.981 -24.093 6.500 1.00 75.32 H new ATOM 478 N CYS A 31 -0.128 -19.716 5.439 1.00 20.24 N ATOM 479 CA CYS A 31 0.219 -18.304 5.341 1.00 11.44 C ATOM 480 C CYS A 31 -0.091 -17.763 3.948 1.00 1.25 C ATOM 481 O CYS A 31 -0.667 -16.685 3.805 1.00 71.12 O ATOM 482 CB CYS A 31 1.700 -18.097 5.663 1.00 64.33 C ATOM 483 SG CYS A 31 2.024 -17.574 7.377 1.00 15.43 S ATOM 0 H CYS A 31 0.666 -20.334 5.607 1.00 20.24 H new ATOM 0 HA CYS A 31 -0.383 -17.757 6.066 1.00 11.44 H new ATOM 0 HB2 CYS A 31 2.236 -19.027 5.471 1.00 64.33 H new ATOM 0 HB3 CYS A 31 2.107 -17.348 4.983 1.00 64.33 H new ATOM 488 N GLU A 32 0.296 -18.520 2.926 1.00 13.33 N ATOM 489 CA GLU A 32 0.060 -18.116 1.545 1.00 15.32 C ATOM 490 C GLU A 32 -1.422 -17.842 1.304 1.00 12.34 C ATOM 491 O GLU A 32 -1.795 -16.787 0.790 1.00 11.25 O ATOM 492 CB GLU A 32 0.552 -19.198 0.582 1.00 23.15 C ATOM 493 CG GLU A 32 0.525 -18.774 -0.876 1.00 52.52 C ATOM 494 CD GLU A 32 1.808 -18.091 -1.309 1.00 54.05 C ATOM 495 OE1 GLU A 32 2.789 -18.804 -1.607 1.00 13.15 O ATOM 496 OE2 GLU A 32 1.830 -16.843 -1.352 1.00 12.14 O ATOM 0 H GLU A 32 0.774 -19.415 3.028 1.00 13.33 H new ATOM 0 HA GLU A 32 0.617 -17.197 1.363 1.00 15.32 H new ATOM 0 HB2 GLU A 32 1.571 -19.476 0.852 1.00 23.15 H new ATOM 0 HB3 GLU A 32 -0.065 -20.089 0.704 1.00 23.15 H new ATOM 0 HG2 GLU A 32 0.355 -19.650 -1.502 1.00 52.52 H new ATOM 0 HG3 GLU A 32 -0.315 -18.098 -1.038 1.00 52.52 H new ATOM 503 N LYS A 33 -2.263 -18.800 1.679 1.00 54.41 N ATOM 504 CA LYS A 33 -3.705 -18.664 1.505 1.00 3.33 C ATOM 505 C LYS A 33 -4.208 -17.365 2.128 1.00 23.31 C ATOM 506 O LYS A 33 -5.055 -16.679 1.557 1.00 73.45 O ATOM 507 CB LYS A 33 -4.429 -19.857 2.133 1.00 54.25 C ATOM 508 CG LYS A 33 -3.968 -21.200 1.595 1.00 63.13 C ATOM 509 CD LYS A 33 -4.804 -21.642 0.406 1.00 73.13 C ATOM 510 CE LYS A 33 -4.407 -23.031 -0.069 1.00 75.53 C ATOM 511 NZ LYS A 33 -4.887 -24.093 0.859 1.00 42.14 N ATOM 0 H LYS A 33 -1.971 -19.679 2.105 1.00 54.41 H new ATOM 0 HA LYS A 33 -3.917 -18.639 0.436 1.00 3.33 H new ATOM 0 HB2 LYS A 33 -4.278 -19.836 3.212 1.00 54.25 H new ATOM 0 HB3 LYS A 33 -5.500 -19.754 1.959 1.00 54.25 H new ATOM 0 HG2 LYS A 33 -2.921 -21.135 1.300 1.00 63.13 H new ATOM 0 HG3 LYS A 33 -4.031 -21.950 2.384 1.00 63.13 H new ATOM 0 HD2 LYS A 33 -5.859 -21.638 0.680 1.00 73.13 H new ATOM 0 HD3 LYS A 33 -4.684 -20.929 -0.410 1.00 73.13 H new ATOM 0 HE2 LYS A 33 -4.817 -23.206 -1.064 1.00 75.53 H new ATOM 0 HE3 LYS A 33 -3.322 -23.089 -0.157 1.00 75.53 H new ATOM 0 HZ1 LYS A 33 -4.686 -25.028 0.450 1.00 42.14 H new ATOM 0 HZ2 LYS A 33 -4.399 -24.002 1.773 1.00 42.14 H new ATOM 0 HZ3 LYS A 33 -5.912 -23.991 1.003 1.00 42.14 H new ATOM 525 N ARG A 34 -3.679 -17.033 3.301 1.00 30.44 N ATOM 526 CA ARG A 34 -4.075 -15.817 4.001 1.00 44.01 C ATOM 527 C ARG A 34 -3.556 -14.579 3.275 1.00 24.21 C ATOM 528 O ARG A 34 -4.112 -13.488 3.409 1.00 30.54 O ATOM 529 CB ARG A 34 -3.550 -15.836 5.438 1.00 71.11 C ATOM 530 CG ARG A 34 -4.450 -16.589 6.405 1.00 42.53 C ATOM 531 CD ARG A 34 -3.837 -16.661 7.794 1.00 23.43 C ATOM 532 NE ARG A 34 -3.630 -15.336 8.372 1.00 54.13 N ATOM 533 CZ ARG A 34 -2.861 -15.107 9.430 1.00 42.10 C ATOM 534 NH1 ARG A 34 -2.228 -16.110 10.023 1.00 42.31 N ATOM 535 NH2 ARG A 34 -2.723 -13.873 9.897 1.00 42.41 N ATOM 0 H ARG A 34 -2.975 -17.589 3.787 1.00 30.44 H new ATOM 0 HA ARG A 34 -5.164 -15.777 4.020 1.00 44.01 H new ATOM 0 HB2 ARG A 34 -2.559 -16.290 5.448 1.00 71.11 H new ATOM 0 HB3 ARG A 34 -3.434 -14.810 5.787 1.00 71.11 H new ATOM 0 HG2 ARG A 34 -5.421 -16.096 6.459 1.00 42.53 H new ATOM 0 HG3 ARG A 34 -4.625 -17.598 6.031 1.00 42.53 H new ATOM 0 HD2 ARG A 34 -4.487 -17.243 8.447 1.00 23.43 H new ATOM 0 HD3 ARG A 34 -2.883 -17.187 7.742 1.00 23.43 H new ATOM 0 HE ARG A 34 -4.102 -14.542 7.939 1.00 54.13 H new ATOM 0 HH11 ARG A 34 -2.331 -17.060 9.667 1.00 42.31 H new ATOM 0 HH12 ARG A 34 -1.638 -15.931 10.836 1.00 42.31 H new ATOM 0 HH21 ARG A 34 -3.208 -13.099 9.443 1.00 42.41 H new ATOM 0 HH22 ARG A 34 -2.132 -13.698 10.710 1.00 42.41 H new ATOM 549 N LEU A 35 -2.486 -14.755 2.507 1.00 74.34 N ATOM 550 CA LEU A 35 -1.891 -13.653 1.759 1.00 12.24 C ATOM 551 C LEU A 35 -2.628 -13.427 0.443 1.00 63.12 C ATOM 552 O LEU A 35 -3.141 -12.338 0.186 1.00 34.23 O ATOM 553 CB LEU A 35 -0.412 -13.934 1.488 1.00 74.31 C ATOM 554 CG LEU A 35 0.310 -12.926 0.593 1.00 75.40 C ATOM 555 CD1 LEU A 35 0.528 -11.616 1.333 1.00 23.13 C ATOM 556 CD2 LEU A 35 1.635 -13.496 0.110 1.00 43.12 C ATOM 0 H LEU A 35 -2.013 -15.650 2.386 1.00 74.34 H new ATOM 0 HA LEU A 35 -1.978 -12.749 2.362 1.00 12.24 H new ATOM 0 HB2 LEU A 35 0.110 -13.980 2.444 1.00 74.31 H new ATOM 0 HB3 LEU A 35 -0.328 -14.920 1.032 1.00 74.31 H new ATOM 0 HG LEU A 35 -0.316 -12.727 -0.277 1.00 75.40 H new ATOM 0 HD11 LEU A 35 1.043 -10.911 0.681 1.00 23.13 H new ATOM 0 HD12 LEU A 35 -0.435 -11.200 1.628 1.00 23.13 H new ATOM 0 HD13 LEU A 35 1.133 -11.796 2.222 1.00 23.13 H new ATOM 0 HD21 LEU A 35 2.135 -12.765 -0.526 1.00 43.12 H new ATOM 0 HD22 LEU A 35 2.267 -13.724 0.968 1.00 43.12 H new ATOM 0 HD23 LEU A 35 1.453 -14.408 -0.459 1.00 43.12 H new ATOM 568 N ARG A 36 -2.676 -14.464 -0.387 1.00 55.12 N ATOM 569 CA ARG A 36 -3.351 -14.379 -1.677 1.00 31.01 C ATOM 570 C ARG A 36 -4.785 -13.886 -1.509 1.00 13.12 C ATOM 571 O ARG A 36 -5.320 -13.196 -2.376 1.00 45.31 O ATOM 572 CB ARG A 36 -3.347 -15.743 -2.369 1.00 73.22 C ATOM 573 CG ARG A 36 -3.793 -16.884 -1.469 1.00 65.21 C ATOM 574 CD ARG A 36 -5.002 -17.606 -2.042 1.00 32.12 C ATOM 575 NE ARG A 36 -4.762 -18.083 -3.401 1.00 21.40 N ATOM 576 CZ ARG A 36 -5.716 -18.565 -4.190 1.00 41.43 C ATOM 577 NH1 ARG A 36 -6.967 -18.632 -3.758 1.00 55.41 N ATOM 578 NH2 ARG A 36 -5.419 -18.980 -5.415 1.00 44.41 N ATOM 0 H ARG A 36 -2.256 -15.372 -0.190 1.00 55.12 H new ATOM 0 HA ARG A 36 -2.809 -13.663 -2.296 1.00 31.01 H new ATOM 0 HB2 ARG A 36 -4.001 -15.701 -3.240 1.00 73.22 H new ATOM 0 HB3 ARG A 36 -2.342 -15.952 -2.735 1.00 73.22 H new ATOM 0 HG2 ARG A 36 -2.973 -17.590 -1.342 1.00 65.21 H new ATOM 0 HG3 ARG A 36 -4.035 -16.495 -0.480 1.00 65.21 H new ATOM 0 HD2 ARG A 36 -5.257 -18.450 -1.401 1.00 32.12 H new ATOM 0 HD3 ARG A 36 -5.860 -16.934 -2.040 1.00 32.12 H new ATOM 0 HE ARG A 36 -3.810 -18.044 -3.764 1.00 21.40 H new ATOM 0 HH11 ARG A 36 -7.200 -18.313 -2.817 1.00 55.41 H new ATOM 0 HH12 ARG A 36 -7.697 -19.003 -4.366 1.00 55.41 H new ATOM 0 HH21 ARG A 36 -4.457 -18.929 -5.752 1.00 44.41 H new ATOM 0 HH22 ARG A 36 -6.152 -19.350 -6.020 1.00 44.41 H new ATOM 592 N GLU A 37 -5.402 -14.246 -0.388 1.00 30.15 N ATOM 593 CA GLU A 37 -6.774 -13.841 -0.107 1.00 75.14 C ATOM 594 C GLU A 37 -6.821 -12.418 0.441 1.00 5.12 C ATOM 595 O GLU A 37 -7.770 -11.675 0.191 1.00 60.22 O ATOM 596 CB GLU A 37 -7.421 -14.805 0.890 1.00 42.02 C ATOM 597 CG GLU A 37 -6.951 -14.606 2.321 1.00 41.41 C ATOM 598 CD GLU A 37 -7.532 -15.632 3.274 1.00 14.52 C ATOM 599 OE1 GLU A 37 -7.657 -16.808 2.874 1.00 21.25 O ATOM 600 OE2 GLU A 37 -7.863 -15.258 4.419 1.00 70.21 O ATOM 0 H GLU A 37 -4.973 -14.817 0.340 1.00 30.15 H new ATOM 0 HA GLU A 37 -7.332 -13.870 -1.043 1.00 75.14 H new ATOM 0 HB2 GLU A 37 -8.503 -14.682 0.851 1.00 42.02 H new ATOM 0 HB3 GLU A 37 -7.206 -15.829 0.585 1.00 42.02 H new ATOM 0 HG2 GLU A 37 -5.863 -14.661 2.353 1.00 41.41 H new ATOM 0 HG3 GLU A 37 -7.229 -13.607 2.655 1.00 41.41 H new ATOM 607 N ARG A 38 -5.788 -12.045 1.191 1.00 34.41 N ATOM 608 CA ARG A 38 -5.711 -10.713 1.777 1.00 53.30 C ATOM 609 C ARG A 38 -5.580 -9.648 0.691 1.00 34.34 C ATOM 610 O ARG A 38 -6.048 -8.522 0.854 1.00 11.13 O ATOM 611 CB ARG A 38 -4.525 -10.623 2.739 1.00 35.34 C ATOM 612 CG ARG A 38 -4.242 -9.212 3.227 1.00 43.13 C ATOM 613 CD ARG A 38 -3.083 -9.185 4.211 1.00 42.10 C ATOM 614 NE ARG A 38 -2.990 -7.907 4.913 1.00 75.51 N ATOM 615 CZ ARG A 38 -3.748 -7.585 5.955 1.00 34.10 C ATOM 616 NH1 ARG A 38 -4.650 -8.442 6.414 1.00 63.41 N ATOM 617 NH2 ARG A 38 -3.605 -6.403 6.541 1.00 73.13 N ATOM 0 H ARG A 38 -4.993 -12.647 1.407 1.00 34.41 H new ATOM 0 HA ARG A 38 -6.633 -10.533 2.330 1.00 53.30 H new ATOM 0 HB2 ARG A 38 -4.717 -11.264 3.599 1.00 35.34 H new ATOM 0 HB3 ARG A 38 -3.636 -11.012 2.243 1.00 35.34 H new ATOM 0 HG2 ARG A 38 -4.013 -8.571 2.376 1.00 43.13 H new ATOM 0 HG3 ARG A 38 -5.134 -8.805 3.703 1.00 43.13 H new ATOM 0 HD2 ARG A 38 -3.205 -9.989 4.937 1.00 42.10 H new ATOM 0 HD3 ARG A 38 -2.151 -9.375 3.679 1.00 42.10 H new ATOM 0 HE ARG A 38 -2.306 -7.225 4.585 1.00 75.51 H new ATOM 0 HH11 ARG A 38 -4.763 -9.352 5.967 1.00 63.41 H new ATOM 0 HH12 ARG A 38 -5.230 -8.192 7.214 1.00 63.41 H new ATOM 0 HH21 ARG A 38 -2.912 -5.741 6.191 1.00 73.13 H new ATOM 0 HH22 ARG A 38 -4.188 -6.157 7.341 1.00 73.13 H new ATOM 631 N GLU A 39 -4.941 -10.014 -0.415 1.00 61.31 N ATOM 632 CA GLU A 39 -4.748 -9.090 -1.526 1.00 43.12 C ATOM 633 C GLU A 39 -6.089 -8.616 -2.079 1.00 62.22 C ATOM 634 O GLU A 39 -6.242 -7.455 -2.455 1.00 14.24 O ATOM 635 CB GLU A 39 -3.932 -9.756 -2.637 1.00 12.44 C ATOM 636 CG GLU A 39 -2.462 -9.927 -2.293 1.00 32.44 C ATOM 637 CD GLU A 39 -1.738 -10.836 -3.266 1.00 65.25 C ATOM 638 OE1 GLU A 39 -2.197 -10.954 -4.422 1.00 14.43 O ATOM 639 OE2 GLU A 39 -0.712 -11.430 -2.874 1.00 5.31 O ATOM 0 H GLU A 39 -4.548 -10.943 -0.566 1.00 61.31 H new ATOM 0 HA GLU A 39 -4.202 -8.224 -1.153 1.00 43.12 H new ATOM 0 HB2 GLU A 39 -4.361 -10.734 -2.856 1.00 12.44 H new ATOM 0 HB3 GLU A 39 -4.017 -9.160 -3.546 1.00 12.44 H new ATOM 0 HG2 GLU A 39 -1.978 -8.950 -2.285 1.00 32.44 H new ATOM 0 HG3 GLU A 39 -2.373 -10.334 -1.286 1.00 32.44 H new