USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=4 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 29:sc= 0.151 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -1.46 K(o=-1.5,f=-2) USER MOD Single : A 19 HIS : no HE2:sc= 0.156 K(o=0.16,f=-0.83) USER MOD Single : A 24 GLN : amide:sc= 0.157 K(o=0.16,f=-0.59) USER MOD Single : A 28 GLN : amide:sc= -0.46 X(o=-0.46,f=-0.44) USER MOD Single : A 29 GLN : amide:sc= -0.221 X(o=-0.22,f=0) USER MOD Single : A 33 LYS NZ :NH3+ -151:sc= -0.125 (180deg=-0.257) USER MOD ----------------------------------------------------------------- ATOM 57 N THR A 5 6.832 -7.849 3.923 1.00 61.35 N ATOM 58 CA THR A 5 7.347 -7.596 5.262 1.00 0.12 C ATOM 59 C THR A 5 6.660 -8.485 6.292 1.00 1.05 C ATOM 60 O THR A 5 7.298 -8.983 7.219 1.00 24.11 O ATOM 61 CB THR A 5 7.159 -6.122 5.667 1.00 44.55 C ATOM 62 OG1 THR A 5 7.682 -5.263 4.646 1.00 23.44 O ATOM 63 CG2 THR A 5 7.855 -5.830 6.987 1.00 4.14 C ATOM 0 HA THR A 5 8.412 -7.826 5.240 1.00 0.12 H new ATOM 0 HB THR A 5 6.092 -5.935 5.788 1.00 44.55 H new ATOM 0 HG1 THR A 5 7.610 -5.708 3.776 1.00 23.44 H new ATOM 0 HG21 THR A 5 7.708 -4.783 7.252 1.00 4.14 H new ATOM 0 HG22 THR A 5 7.435 -6.464 7.768 1.00 4.14 H new ATOM 0 HG23 THR A 5 8.921 -6.033 6.889 1.00 4.14 H new ATOM 71 N GLU A 6 5.356 -8.680 6.124 1.00 60.14 N ATOM 72 CA GLU A 6 4.583 -9.510 7.041 1.00 45.14 C ATOM 73 C GLU A 6 4.726 -10.988 6.688 1.00 11.12 C ATOM 74 O GLU A 6 4.594 -11.858 7.549 1.00 12.03 O ATOM 75 CB GLU A 6 3.108 -9.107 7.008 1.00 12.45 C ATOM 76 CG GLU A 6 2.878 -7.620 7.226 1.00 62.45 C ATOM 77 CD GLU A 6 3.317 -7.157 8.601 1.00 20.00 C ATOM 78 OE1 GLU A 6 4.539 -7.013 8.816 1.00 31.30 O ATOM 79 OE2 GLU A 6 2.440 -6.938 9.462 1.00 35.51 O ATOM 0 H GLU A 6 4.813 -8.275 5.362 1.00 60.14 H new ATOM 0 HA GLU A 6 4.972 -9.355 8.047 1.00 45.14 H new ATOM 0 HB2 GLU A 6 2.683 -9.395 6.046 1.00 12.45 H new ATOM 0 HB3 GLU A 6 2.570 -9.665 7.774 1.00 12.45 H new ATOM 0 HG2 GLU A 6 3.421 -7.057 6.467 1.00 62.45 H new ATOM 0 HG3 GLU A 6 1.820 -7.397 7.092 1.00 62.45 H new ATOM 86 N TYR A 7 4.995 -11.263 5.417 1.00 25.41 N ATOM 87 CA TYR A 7 5.153 -12.635 4.949 1.00 31.42 C ATOM 88 C TYR A 7 6.528 -13.183 5.320 1.00 72.00 C ATOM 89 O TYR A 7 6.680 -14.372 5.596 1.00 73.53 O ATOM 90 CB TYR A 7 4.955 -12.706 3.434 1.00 3.51 C ATOM 91 CG TYR A 7 5.091 -14.102 2.870 1.00 52.32 C ATOM 92 CD1 TYR A 7 4.065 -15.029 3.003 1.00 54.24 C ATOM 93 CD2 TYR A 7 6.245 -14.493 2.203 1.00 61.43 C ATOM 94 CE1 TYR A 7 4.185 -16.306 2.489 1.00 13.42 C ATOM 95 CE2 TYR A 7 6.373 -15.768 1.685 1.00 43.32 C ATOM 96 CZ TYR A 7 5.341 -16.670 1.831 1.00 33.30 C ATOM 97 OH TYR A 7 5.464 -17.941 1.317 1.00 55.20 O ATOM 0 H TYR A 7 5.108 -10.554 4.692 1.00 25.41 H new ATOM 0 HA TYR A 7 4.394 -13.247 5.437 1.00 31.42 H new ATOM 0 HB2 TYR A 7 3.967 -12.318 3.187 1.00 3.51 H new ATOM 0 HB3 TYR A 7 5.683 -12.055 2.950 1.00 3.51 H new ATOM 0 HD1 TYR A 7 3.158 -14.747 3.517 1.00 54.24 H new ATOM 0 HD2 TYR A 7 7.056 -13.789 2.087 1.00 61.43 H new ATOM 0 HE1 TYR A 7 3.378 -17.015 2.602 1.00 13.42 H new ATOM 0 HE2 TYR A 7 7.277 -16.056 1.169 1.00 43.32 H new ATOM 0 HH TYR A 7 6.338 -18.035 0.883 1.00 55.20 H new ATOM 107 N GLU A 8 7.526 -12.305 5.324 1.00 12.14 N ATOM 108 CA GLU A 8 8.889 -12.700 5.661 1.00 15.00 C ATOM 109 C GLU A 8 9.000 -13.063 7.139 1.00 63.00 C ATOM 110 O GLU A 8 9.592 -14.081 7.496 1.00 61.22 O ATOM 111 CB GLU A 8 9.868 -11.573 5.326 1.00 55.20 C ATOM 112 CG GLU A 8 10.380 -11.616 3.896 1.00 32.51 C ATOM 113 CD GLU A 8 11.430 -12.690 3.685 1.00 35.21 C ATOM 114 OE1 GLU A 8 11.856 -13.308 4.683 1.00 72.23 O ATOM 115 OE2 GLU A 8 11.824 -12.912 2.521 1.00 24.22 O ATOM 0 H GLU A 8 7.417 -11.316 5.098 1.00 12.14 H new ATOM 0 HA GLU A 8 9.142 -13.579 5.069 1.00 15.00 H new ATOM 0 HB2 GLU A 8 9.378 -10.615 5.499 1.00 55.20 H new ATOM 0 HB3 GLU A 8 10.716 -11.625 6.008 1.00 55.20 H new ATOM 0 HG2 GLU A 8 9.544 -11.793 3.220 1.00 32.51 H new ATOM 0 HG3 GLU A 8 10.801 -10.645 3.635 1.00 32.51 H new ATOM 122 N ALA A 9 8.428 -12.222 7.994 1.00 53.22 N ATOM 123 CA ALA A 9 8.461 -12.454 9.432 1.00 4.14 C ATOM 124 C ALA A 9 7.846 -13.804 9.785 1.00 14.43 C ATOM 125 O ALA A 9 8.163 -14.391 10.820 1.00 15.43 O ATOM 126 CB ALA A 9 7.738 -11.334 10.165 1.00 54.32 C ATOM 0 H ALA A 9 7.936 -11.373 7.715 1.00 53.22 H new ATOM 0 HA ALA A 9 9.504 -12.466 9.749 1.00 4.14 H new ATOM 0 HB1 ALA A 9 7.771 -11.521 11.238 1.00 54.32 H new ATOM 0 HB2 ALA A 9 8.225 -10.383 9.947 1.00 54.32 H new ATOM 0 HB3 ALA A 9 6.700 -11.294 9.835 1.00 54.32 H new ATOM 132 N CYS A 10 6.963 -14.291 8.919 1.00 3.32 N ATOM 133 CA CYS A 10 6.302 -15.571 9.139 1.00 15.14 C ATOM 134 C CYS A 10 7.166 -16.724 8.638 1.00 44.32 C ATOM 135 O CYS A 10 7.287 -17.756 9.298 1.00 53.11 O ATOM 136 CB CYS A 10 4.943 -15.594 8.436 1.00 62.23 C ATOM 137 SG CYS A 10 4.110 -17.214 8.480 1.00 5.12 S ATOM 0 H CYS A 10 6.689 -13.818 8.058 1.00 3.32 H new ATOM 0 HA CYS A 10 6.151 -15.694 10.212 1.00 15.14 H new ATOM 0 HB2 CYS A 10 4.294 -14.851 8.899 1.00 62.23 H new ATOM 0 HB3 CYS A 10 5.079 -15.295 7.397 1.00 62.23 H new ATOM 142 N ARG A 11 7.767 -16.540 7.466 1.00 14.44 N ATOM 143 CA ARG A 11 8.620 -17.564 6.876 1.00 55.14 C ATOM 144 C ARG A 11 9.934 -17.684 7.641 1.00 63.14 C ATOM 145 O ARG A 11 10.577 -18.734 7.630 1.00 43.11 O ATOM 146 CB ARG A 11 8.899 -17.240 5.407 1.00 43.10 C ATOM 147 CG ARG A 11 7.804 -17.705 4.461 1.00 11.33 C ATOM 148 CD ARG A 11 8.227 -18.940 3.683 1.00 64.34 C ATOM 149 NE ARG A 11 7.586 -20.152 4.187 1.00 4.43 N ATOM 150 CZ ARG A 11 8.054 -20.859 5.209 1.00 22.35 C ATOM 151 NH1 ARG A 11 9.161 -20.478 5.833 1.00 73.32 N ATOM 152 NH2 ARG A 11 7.415 -21.951 5.610 1.00 14.44 N ATOM 0 H ARG A 11 7.678 -15.691 6.907 1.00 14.44 H new ATOM 0 HA ARG A 11 8.096 -18.518 6.937 1.00 55.14 H new ATOM 0 HB2 ARG A 11 9.027 -16.163 5.299 1.00 43.10 H new ATOM 0 HB3 ARG A 11 9.841 -17.704 5.114 1.00 43.10 H new ATOM 0 HG2 ARG A 11 6.900 -17.924 5.029 1.00 11.33 H new ATOM 0 HG3 ARG A 11 7.557 -16.903 3.766 1.00 11.33 H new ATOM 0 HD2 ARG A 11 7.976 -18.809 2.630 1.00 64.34 H new ATOM 0 HD3 ARG A 11 9.310 -19.052 3.741 1.00 64.34 H new ATOM 0 HE ARG A 11 6.733 -20.473 3.729 1.00 4.43 H new ATOM 0 HH11 ARG A 11 9.655 -19.640 5.528 1.00 73.32 H new ATOM 0 HH12 ARG A 11 9.518 -21.023 6.618 1.00 73.32 H new ATOM 0 HH21 ARG A 11 6.564 -22.248 5.133 1.00 14.44 H new ATOM 0 HH22 ARG A 11 7.775 -22.493 6.395 1.00 14.44 H new ATOM 166 N VAL A 12 10.329 -16.601 8.303 1.00 34.55 N ATOM 167 CA VAL A 12 11.566 -16.585 9.074 1.00 21.33 C ATOM 168 C VAL A 12 11.339 -17.105 10.489 1.00 30.23 C ATOM 169 O VAL A 12 12.235 -17.691 11.098 1.00 51.33 O ATOM 170 CB VAL A 12 12.162 -15.167 9.150 1.00 71.04 C ATOM 171 CG1 VAL A 12 11.300 -14.271 10.026 1.00 32.42 C ATOM 172 CG2 VAL A 12 13.591 -15.217 9.667 1.00 5.02 C ATOM 0 H VAL A 12 9.810 -15.723 8.321 1.00 34.55 H new ATOM 0 HA VAL A 12 12.268 -17.239 8.558 1.00 21.33 H new ATOM 0 HB VAL A 12 12.178 -14.744 8.145 1.00 71.04 H new ATOM 0 HG11 VAL A 12 11.737 -13.273 10.068 1.00 32.42 H new ATOM 0 HG12 VAL A 12 10.296 -14.210 9.607 1.00 32.42 H new ATOM 0 HG13 VAL A 12 11.249 -14.687 11.032 1.00 32.42 H new ATOM 0 HG21 VAL A 12 13.996 -14.206 9.714 1.00 5.02 H new ATOM 0 HG22 VAL A 12 13.602 -15.659 10.663 1.00 5.02 H new ATOM 0 HG23 VAL A 12 14.200 -15.821 8.995 1.00 5.02 H new ATOM 182 N ARG A 13 10.135 -16.888 11.008 1.00 53.35 N ATOM 183 CA ARG A 13 9.789 -17.334 12.352 1.00 45.31 C ATOM 184 C ARG A 13 9.285 -18.774 12.334 1.00 14.52 C ATOM 185 O ARG A 13 9.493 -19.528 13.285 1.00 15.53 O ATOM 186 CB ARG A 13 8.726 -16.417 12.959 1.00 3.43 C ATOM 187 CG ARG A 13 7.322 -16.687 12.444 1.00 21.54 C ATOM 188 CD ARG A 13 6.359 -15.582 12.846 1.00 54.43 C ATOM 189 NE ARG A 13 5.033 -16.102 13.171 1.00 42.45 N ATOM 190 CZ ARG A 13 4.048 -15.353 13.653 1.00 52.30 C ATOM 191 NH1 ARG A 13 4.238 -14.058 13.865 1.00 53.20 N ATOM 192 NH2 ARG A 13 2.869 -15.899 13.924 1.00 43.10 N ATOM 0 H ARG A 13 9.382 -16.405 10.517 1.00 53.35 H new ATOM 0 HA ARG A 13 10.689 -17.290 12.965 1.00 45.31 H new ATOM 0 HB2 ARG A 13 8.735 -16.533 14.043 1.00 3.43 H new ATOM 0 HB3 ARG A 13 8.988 -15.381 12.747 1.00 3.43 H new ATOM 0 HG2 ARG A 13 7.343 -16.776 11.358 1.00 21.54 H new ATOM 0 HG3 ARG A 13 6.967 -17.641 12.835 1.00 21.54 H new ATOM 0 HD2 ARG A 13 6.760 -15.048 13.707 1.00 54.43 H new ATOM 0 HD3 ARG A 13 6.276 -14.860 12.033 1.00 54.43 H new ATOM 0 HE ARG A 13 4.854 -17.095 13.019 1.00 42.45 H new ATOM 0 HH11 ARG A 13 5.143 -13.635 13.658 1.00 53.20 H new ATOM 0 HH12 ARG A 13 3.480 -13.485 14.235 1.00 53.20 H new ATOM 0 HH21 ARG A 13 2.719 -16.895 13.762 1.00 43.10 H new ATOM 0 HH22 ARG A 13 2.113 -15.323 14.294 1.00 43.10 H new ATOM 206 N CYS A 14 8.620 -19.149 11.246 1.00 13.55 N ATOM 207 CA CYS A 14 8.084 -20.497 11.104 1.00 12.21 C ATOM 208 C CYS A 14 9.189 -21.487 10.748 1.00 2.31 C ATOM 209 O CYS A 14 9.242 -22.592 11.287 1.00 44.03 O ATOM 210 CB CYS A 14 6.994 -20.524 10.030 1.00 23.33 C ATOM 211 SG CYS A 14 6.078 -22.096 9.941 1.00 71.20 S ATOM 0 H CYS A 14 8.440 -18.538 10.450 1.00 13.55 H new ATOM 0 HA CYS A 14 7.651 -20.792 12.060 1.00 12.21 H new ATOM 0 HB2 CYS A 14 6.289 -19.715 10.222 1.00 23.33 H new ATOM 0 HB3 CYS A 14 7.450 -20.326 9.060 1.00 23.33 H new ATOM 216 N GLN A 15 10.069 -21.081 9.838 1.00 12.11 N ATOM 217 CA GLN A 15 11.172 -21.932 9.410 1.00 24.41 C ATOM 218 C GLN A 15 11.965 -22.440 10.610 1.00 31.51 C ATOM 219 O GLN A 15 12.504 -23.547 10.588 1.00 71.13 O ATOM 220 CB GLN A 15 12.096 -21.167 8.461 1.00 61.32 C ATOM 221 CG GLN A 15 12.757 -19.957 9.099 1.00 2.45 C ATOM 222 CD GLN A 15 13.701 -19.240 8.154 1.00 61.32 C ATOM 223 OE1 GLN A 15 13.641 -19.428 6.938 1.00 10.33 O ATOM 224 NE2 GLN A 15 14.580 -18.414 8.708 1.00 42.41 N ATOM 0 H GLN A 15 10.039 -20.168 9.383 1.00 12.11 H new ATOM 0 HA GLN A 15 10.753 -22.790 8.885 1.00 24.41 H new ATOM 0 HB2 GLN A 15 12.870 -21.843 8.097 1.00 61.32 H new ATOM 0 HB3 GLN A 15 11.523 -20.842 7.593 1.00 61.32 H new ATOM 0 HG2 GLN A 15 11.987 -19.262 9.434 1.00 2.45 H new ATOM 0 HG3 GLN A 15 13.307 -20.274 9.985 1.00 2.45 H new ATOM 0 HE21 GLN A 15 14.594 -18.288 9.720 1.00 42.41 H new ATOM 0 HE22 GLN A 15 15.241 -17.905 8.122 1.00 42.41 H new ATOM 233 N VAL A 16 12.032 -21.624 11.657 1.00 21.42 N ATOM 234 CA VAL A 16 12.758 -21.991 12.867 1.00 22.41 C ATOM 235 C VAL A 16 11.954 -22.970 13.715 1.00 30.21 C ATOM 236 O VAL A 16 12.504 -23.916 14.279 1.00 74.03 O ATOM 237 CB VAL A 16 13.097 -20.752 13.716 1.00 1.31 C ATOM 238 CG1 VAL A 16 13.892 -21.150 14.950 1.00 63.51 C ATOM 239 CG2 VAL A 16 13.861 -19.731 12.886 1.00 11.24 C ATOM 0 H VAL A 16 11.592 -20.704 11.692 1.00 21.42 H new ATOM 0 HA VAL A 16 13.685 -22.468 12.547 1.00 22.41 H new ATOM 0 HB VAL A 16 12.165 -20.294 14.047 1.00 1.31 H new ATOM 0 HG11 VAL A 16 14.122 -20.261 15.537 1.00 63.51 H new ATOM 0 HG12 VAL A 16 13.305 -21.842 15.554 1.00 63.51 H new ATOM 0 HG13 VAL A 16 14.820 -21.633 14.645 1.00 63.51 H new ATOM 0 HG21 VAL A 16 14.093 -18.862 13.501 1.00 11.24 H new ATOM 0 HG22 VAL A 16 14.788 -20.176 12.524 1.00 11.24 H new ATOM 0 HG23 VAL A 16 13.251 -19.422 12.037 1.00 11.24 H new ATOM 249 N ALA A 17 10.648 -22.736 13.801 1.00 65.53 N ATOM 250 CA ALA A 17 9.767 -23.599 14.578 1.00 63.11 C ATOM 251 C ALA A 17 9.913 -25.057 14.155 1.00 5.13 C ATOM 252 O ALA A 17 10.017 -25.949 14.997 1.00 53.32 O ATOM 253 CB ALA A 17 8.322 -23.147 14.431 1.00 71.24 C ATOM 0 H ALA A 17 10.177 -21.956 13.342 1.00 65.53 H new ATOM 0 HA ALA A 17 10.056 -23.522 15.626 1.00 63.11 H new ATOM 0 HB1 ALA A 17 7.675 -23.800 15.016 1.00 71.24 H new ATOM 0 HB2 ALA A 17 8.223 -22.122 14.789 1.00 71.24 H new ATOM 0 HB3 ALA A 17 8.031 -23.194 13.382 1.00 71.24 H new ATOM 259 N GLU A 18 9.921 -25.291 12.847 1.00 73.13 N ATOM 260 CA GLU A 18 10.053 -26.642 12.314 1.00 53.12 C ATOM 261 C GLU A 18 10.919 -26.649 11.057 1.00 15.02 C ATOM 262 O GLU A 18 10.881 -25.712 10.259 1.00 70.35 O ATOM 263 CB GLU A 18 8.674 -27.227 12.000 1.00 62.22 C ATOM 264 CG GLU A 18 8.648 -28.746 11.979 1.00 22.32 C ATOM 265 CD GLU A 18 9.080 -29.355 13.299 1.00 30.12 C ATOM 266 OE1 GLU A 18 8.778 -28.760 14.355 1.00 71.24 O ATOM 267 OE2 GLU A 18 9.720 -30.427 13.276 1.00 20.30 O ATOM 0 H GLU A 18 9.838 -24.563 12.137 1.00 73.13 H new ATOM 0 HA GLU A 18 10.537 -27.258 13.071 1.00 53.12 H new ATOM 0 HB2 GLU A 18 7.960 -26.870 12.742 1.00 62.22 H new ATOM 0 HB3 GLU A 18 8.342 -26.853 11.032 1.00 62.22 H new ATOM 0 HG2 GLU A 18 7.640 -29.085 11.739 1.00 22.32 H new ATOM 0 HG3 GLU A 18 9.303 -29.106 11.185 1.00 22.32 H new ATOM 274 N HIS A 19 11.699 -27.712 10.889 1.00 33.01 N ATOM 275 CA HIS A 19 12.575 -27.842 9.730 1.00 14.11 C ATOM 276 C HIS A 19 12.184 -29.052 8.887 1.00 22.21 C ATOM 277 O HIS A 19 13.028 -29.877 8.539 1.00 42.23 O ATOM 278 CB HIS A 19 14.032 -27.965 10.177 1.00 74.43 C ATOM 279 CG HIS A 19 15.012 -27.446 9.171 1.00 4.21 C ATOM 280 ND1 HIS A 19 15.184 -28.011 7.925 1.00 33.01 N ATOM 281 CD2 HIS A 19 15.876 -26.405 9.232 1.00 31.25 C ATOM 282 CE1 HIS A 19 16.111 -27.342 7.264 1.00 4.32 C ATOM 283 NE2 HIS A 19 16.547 -26.362 8.035 1.00 1.13 N ATOM 0 H HIS A 19 11.742 -28.496 11.540 1.00 33.01 H new ATOM 0 HA HIS A 19 12.465 -26.946 9.119 1.00 14.11 H new ATOM 0 HB2 HIS A 19 14.163 -27.423 11.113 1.00 74.43 H new ATOM 0 HB3 HIS A 19 14.254 -29.012 10.381 1.00 74.43 H new ATOM 0 HD1 HIS A 19 14.674 -28.820 7.569 1.00 33.01 H new ATOM 0 HD2 HIS A 19 16.012 -25.734 10.067 1.00 31.25 H new ATOM 0 HE1 HIS A 19 16.454 -27.559 6.263 1.00 4.32 H new ATOM 291 N GLY A 20 10.898 -29.152 8.563 1.00 24.22 N ATOM 292 CA GLY A 20 10.419 -30.265 7.765 1.00 70.13 C ATOM 293 C GLY A 20 10.084 -29.857 6.344 1.00 64.54 C ATOM 294 O GLY A 20 10.548 -28.824 5.861 1.00 62.32 O ATOM 0 H GLY A 20 10.180 -28.482 8.839 1.00 24.22 H new ATOM 0 HA2 GLY A 20 11.178 -31.048 7.746 1.00 70.13 H new ATOM 0 HA3 GLY A 20 9.533 -30.691 8.236 1.00 70.13 H new ATOM 298 N VAL A 21 9.278 -30.672 5.670 1.00 12.33 N ATOM 299 CA VAL A 21 8.882 -30.391 4.295 1.00 11.35 C ATOM 300 C VAL A 21 7.365 -30.301 4.168 1.00 64.44 C ATOM 301 O VAL A 21 6.843 -29.458 3.440 1.00 41.21 O ATOM 302 CB VAL A 21 9.405 -31.470 3.329 1.00 31.01 C ATOM 303 CG1 VAL A 21 8.944 -32.851 3.770 1.00 10.24 C ATOM 304 CG2 VAL A 21 8.951 -31.177 1.907 1.00 11.42 C ATOM 0 H VAL A 21 8.887 -31.532 6.054 1.00 12.33 H new ATOM 0 HA VAL A 21 9.323 -29.431 4.028 1.00 11.35 H new ATOM 0 HB VAL A 21 10.495 -31.453 3.349 1.00 31.01 H new ATOM 0 HG11 VAL A 21 9.323 -33.600 3.075 1.00 10.24 H new ATOM 0 HG12 VAL A 21 9.323 -33.059 4.771 1.00 10.24 H new ATOM 0 HG13 VAL A 21 7.855 -32.885 3.781 1.00 10.24 H new ATOM 0 HG21 VAL A 21 9.330 -31.950 1.238 1.00 11.42 H new ATOM 0 HG22 VAL A 21 7.862 -31.165 1.868 1.00 11.42 H new ATOM 0 HG23 VAL A 21 9.336 -30.206 1.595 1.00 11.42 H new ATOM 314 N GLU A 22 6.664 -31.177 4.881 1.00 62.44 N ATOM 315 CA GLU A 22 5.207 -31.197 4.846 1.00 55.10 C ATOM 316 C GLU A 22 4.628 -30.015 5.618 1.00 41.51 C ATOM 317 O GLU A 22 3.906 -29.189 5.060 1.00 53.35 O ATOM 318 CB GLU A 22 4.678 -32.509 5.430 1.00 50.13 C ATOM 319 CG GLU A 22 4.595 -33.637 4.415 1.00 5.10 C ATOM 320 CD GLU A 22 5.907 -34.382 4.263 1.00 24.11 C ATOM 321 OE1 GLU A 22 6.741 -34.309 5.190 1.00 31.44 O ATOM 322 OE2 GLU A 22 6.101 -35.037 3.218 1.00 73.11 O ATOM 0 H GLU A 22 7.081 -31.881 5.489 1.00 62.44 H new ATOM 0 HA GLU A 22 4.894 -31.118 3.805 1.00 55.10 H new ATOM 0 HB2 GLU A 22 5.324 -32.818 6.252 1.00 50.13 H new ATOM 0 HB3 GLU A 22 3.687 -32.336 5.851 1.00 50.13 H new ATOM 0 HG2 GLU A 22 3.817 -34.337 4.718 1.00 5.10 H new ATOM 0 HG3 GLU A 22 4.298 -33.230 3.448 1.00 5.10 H new ATOM 329 N ARG A 23 4.951 -29.941 6.905 1.00 34.01 N ATOM 330 CA ARG A 23 4.462 -28.862 7.755 1.00 42.43 C ATOM 331 C ARG A 23 4.841 -27.501 7.177 1.00 72.12 C ATOM 332 O ARG A 23 4.122 -26.518 7.357 1.00 24.43 O ATOM 333 CB ARG A 23 5.027 -29.002 9.169 1.00 2.14 C ATOM 334 CG ARG A 23 4.373 -30.109 9.980 1.00 53.14 C ATOM 335 CD ARG A 23 4.859 -30.107 11.420 1.00 10.35 C ATOM 336 NE ARG A 23 4.336 -28.969 12.173 1.00 64.23 N ATOM 337 CZ ARG A 23 4.318 -28.912 13.500 1.00 43.43 C ATOM 338 NH1 ARG A 23 4.792 -29.921 14.217 1.00 74.31 N ATOM 339 NH2 ARG A 23 3.826 -27.842 14.112 1.00 63.11 N ATOM 0 H ARG A 23 5.549 -30.615 7.382 1.00 34.01 H new ATOM 0 HA ARG A 23 3.375 -28.930 7.797 1.00 42.43 H new ATOM 0 HB2 ARG A 23 6.098 -29.194 9.106 1.00 2.14 H new ATOM 0 HB3 ARG A 23 4.903 -28.056 9.696 1.00 2.14 H new ATOM 0 HG2 ARG A 23 3.290 -29.985 9.960 1.00 53.14 H new ATOM 0 HG3 ARG A 23 4.591 -31.074 9.523 1.00 53.14 H new ATOM 0 HD2 ARG A 23 4.555 -31.034 11.906 1.00 10.35 H new ATOM 0 HD3 ARG A 23 5.949 -30.082 11.435 1.00 10.35 H new ATOM 0 HE ARG A 23 3.965 -28.175 11.651 1.00 64.23 H new ATOM 0 HH11 ARG A 23 5.172 -30.744 13.750 1.00 74.31 H new ATOM 0 HH12 ARG A 23 4.777 -29.874 15.236 1.00 74.31 H new ATOM 0 HH21 ARG A 23 3.462 -27.063 13.563 1.00 63.11 H new ATOM 0 HH22 ARG A 23 3.812 -27.799 15.131 1.00 63.11 H new ATOM 353 N GLN A 24 5.973 -27.453 6.483 1.00 62.23 N ATOM 354 CA GLN A 24 6.447 -26.213 5.880 1.00 63.01 C ATOM 355 C GLN A 24 5.509 -25.755 4.768 1.00 11.55 C ATOM 356 O GLN A 24 5.155 -24.578 4.688 1.00 61.15 O ATOM 357 CB GLN A 24 7.861 -26.398 5.326 1.00 70.31 C ATOM 358 CG GLN A 24 8.737 -25.164 5.468 1.00 54.35 C ATOM 359 CD GLN A 24 9.236 -24.962 6.885 1.00 52.34 C ATOM 360 OE1 GLN A 24 8.553 -24.363 7.716 1.00 31.12 O ATOM 361 NE2 GLN A 24 10.433 -25.462 7.168 1.00 50.42 N ATOM 0 H GLN A 24 6.579 -28.258 6.324 1.00 62.23 H new ATOM 0 HA GLN A 24 6.465 -25.446 6.654 1.00 63.01 H new ATOM 0 HB2 GLN A 24 8.337 -27.233 5.841 1.00 70.31 H new ATOM 0 HB3 GLN A 24 7.797 -26.668 4.272 1.00 70.31 H new ATOM 0 HG2 GLN A 24 9.590 -25.250 4.795 1.00 54.35 H new ATOM 0 HG3 GLN A 24 8.173 -24.285 5.157 1.00 54.35 H new ATOM 0 HE21 GLN A 24 10.965 -25.951 6.448 1.00 50.42 H new ATOM 0 HE22 GLN A 24 10.821 -25.357 8.105 1.00 50.42 H new ATOM 370 N ARG A 25 5.110 -26.691 3.914 1.00 52.20 N ATOM 371 CA ARG A 25 4.214 -26.382 2.806 1.00 33.21 C ATOM 372 C ARG A 25 2.860 -25.902 3.320 1.00 54.31 C ATOM 373 O ARG A 25 2.155 -25.157 2.639 1.00 51.24 O ATOM 374 CB ARG A 25 4.026 -27.612 1.916 1.00 22.21 C ATOM 375 CG ARG A 25 3.171 -27.350 0.687 1.00 44.00 C ATOM 376 CD ARG A 25 3.620 -28.196 -0.494 1.00 72.23 C ATOM 377 NE ARG A 25 2.714 -28.069 -1.633 1.00 65.53 N ATOM 378 CZ ARG A 25 3.018 -28.474 -2.862 1.00 32.03 C ATOM 379 NH1 ARG A 25 4.197 -29.029 -3.108 1.00 54.55 N ATOM 380 NH2 ARG A 25 2.141 -28.325 -3.846 1.00 52.42 N ATOM 0 H ARG A 25 5.393 -27.670 3.968 1.00 52.20 H new ATOM 0 HA ARG A 25 4.665 -25.582 2.219 1.00 33.21 H new ATOM 0 HB2 ARG A 25 5.004 -27.972 1.597 1.00 22.21 H new ATOM 0 HB3 ARG A 25 3.569 -28.408 2.503 1.00 22.21 H new ATOM 0 HG2 ARG A 25 2.127 -27.567 0.915 1.00 44.00 H new ATOM 0 HG3 ARG A 25 3.227 -26.294 0.422 1.00 44.00 H new ATOM 0 HD2 ARG A 25 4.624 -27.896 -0.794 1.00 72.23 H new ATOM 0 HD3 ARG A 25 3.677 -29.241 -0.191 1.00 72.23 H new ATOM 0 HE ARG A 25 1.799 -27.647 -1.477 1.00 65.53 H new ATOM 0 HH11 ARG A 25 4.873 -29.146 -2.353 1.00 54.55 H new ATOM 0 HH12 ARG A 25 4.428 -29.339 -4.052 1.00 54.55 H new ATOM 0 HH21 ARG A 25 1.233 -27.899 -3.660 1.00 52.42 H new ATOM 0 HH22 ARG A 25 2.375 -28.636 -4.789 1.00 52.42 H new ATOM 394 N ARG A 26 2.503 -26.334 4.525 1.00 55.50 N ATOM 395 CA ARG A 26 1.233 -25.949 5.129 1.00 14.00 C ATOM 396 C ARG A 26 1.338 -24.577 5.789 1.00 73.12 C ATOM 397 O ARG A 26 0.418 -23.763 5.703 1.00 11.12 O ATOM 398 CB ARG A 26 0.798 -26.991 6.161 1.00 21.22 C ATOM 399 CG ARG A 26 -0.698 -26.998 6.427 1.00 14.12 C ATOM 400 CD ARG A 26 -1.073 -28.035 7.475 1.00 53.54 C ATOM 401 NE ARG A 26 -0.518 -29.350 7.166 1.00 14.33 N ATOM 402 CZ ARG A 26 -1.018 -30.159 6.239 1.00 44.14 C ATOM 403 NH1 ARG A 26 -2.077 -29.789 5.532 1.00 63.01 N ATOM 404 NH2 ARG A 26 -0.457 -31.341 6.016 1.00 41.31 N ATOM 0 H ARG A 26 3.075 -26.951 5.102 1.00 55.50 H new ATOM 0 HA ARG A 26 0.485 -25.896 4.338 1.00 14.00 H new ATOM 0 HB2 ARG A 26 1.102 -27.980 5.817 1.00 21.22 H new ATOM 0 HB3 ARG A 26 1.324 -26.804 7.097 1.00 21.22 H new ATOM 0 HG2 ARG A 26 -1.014 -26.010 6.762 1.00 14.12 H new ATOM 0 HG3 ARG A 26 -1.232 -27.206 5.500 1.00 14.12 H new ATOM 0 HD2 ARG A 26 -0.714 -27.710 8.451 1.00 53.54 H new ATOM 0 HD3 ARG A 26 -2.159 -28.106 7.542 1.00 53.54 H new ATOM 0 HE ARG A 26 0.298 -29.664 7.691 1.00 14.33 H new ATOM 0 HH11 ARG A 26 -2.510 -28.881 5.699 1.00 63.01 H new ATOM 0 HH12 ARG A 26 -2.459 -30.413 4.821 1.00 63.01 H new ATOM 0 HH21 ARG A 26 0.359 -31.629 6.557 1.00 41.31 H new ATOM 0 HH22 ARG A 26 -0.842 -31.962 5.304 1.00 41.31 H new ATOM 418 N CYS A 27 2.465 -24.328 6.447 1.00 14.15 N ATOM 419 CA CYS A 27 2.691 -23.056 7.123 1.00 12.01 C ATOM 420 C CYS A 27 2.873 -21.928 6.112 1.00 43.12 C ATOM 421 O CYS A 27 2.565 -20.771 6.396 1.00 12.01 O ATOM 422 CB CYS A 27 3.920 -23.147 8.029 1.00 22.41 C ATOM 423 SG CYS A 27 4.379 -21.572 8.821 1.00 32.43 S ATOM 0 H CYS A 27 3.236 -24.991 6.527 1.00 14.15 H new ATOM 0 HA CYS A 27 1.815 -22.836 7.733 1.00 12.01 H new ATOM 0 HB2 CYS A 27 3.732 -23.890 8.804 1.00 22.41 H new ATOM 0 HB3 CYS A 27 4.765 -23.506 7.442 1.00 22.41 H new ATOM 428 N GLN A 28 3.376 -22.274 4.931 1.00 23.54 N ATOM 429 CA GLN A 28 3.600 -21.291 3.878 1.00 22.04 C ATOM 430 C GLN A 28 2.315 -21.022 3.103 1.00 50.04 C ATOM 431 O GLN A 28 2.086 -19.908 2.632 1.00 74.54 O ATOM 432 CB GLN A 28 4.694 -21.774 2.925 1.00 41.05 C ATOM 433 CG GLN A 28 4.243 -22.892 1.998 1.00 5.12 C ATOM 434 CD GLN A 28 5.322 -23.307 1.017 1.00 52.02 C ATOM 435 OE1 GLN A 28 5.130 -23.243 -0.198 1.00 1.42 O ATOM 436 NE2 GLN A 28 6.465 -23.736 1.539 1.00 33.12 N ATOM 0 H GLN A 28 3.636 -23.228 4.680 1.00 23.54 H new ATOM 0 HA GLN A 28 3.921 -20.361 4.346 1.00 22.04 H new ATOM 0 HB2 GLN A 28 5.039 -20.932 2.325 1.00 41.05 H new ATOM 0 HB3 GLN A 28 5.547 -22.119 3.509 1.00 41.05 H new ATOM 0 HG2 GLN A 28 3.947 -23.756 2.594 1.00 5.12 H new ATOM 0 HG3 GLN A 28 3.361 -22.568 1.446 1.00 5.12 H new ATOM 0 HE21 GLN A 28 6.581 -23.773 2.552 1.00 33.12 H new ATOM 0 HE22 GLN A 28 7.227 -24.029 0.927 1.00 33.12 H new ATOM 445 N GLN A 29 1.481 -22.049 2.974 1.00 63.10 N ATOM 446 CA GLN A 29 0.220 -21.923 2.254 1.00 54.30 C ATOM 447 C GLN A 29 -0.787 -21.106 3.058 1.00 23.32 C ATOM 448 O GLN A 29 -1.614 -20.391 2.493 1.00 13.15 O ATOM 449 CB GLN A 29 -0.357 -23.306 1.947 1.00 52.45 C ATOM 450 CG GLN A 29 0.180 -23.917 0.662 1.00 34.05 C ATOM 451 CD GLN A 29 -0.419 -25.279 0.370 1.00 42.22 C ATOM 452 OE1 GLN A 29 -0.888 -25.538 -0.739 1.00 31.24 O ATOM 453 NE2 GLN A 29 -0.405 -26.158 1.365 1.00 52.01 N ATOM 0 H GLN A 29 1.656 -22.977 3.359 1.00 63.10 H new ATOM 0 HA GLN A 29 0.417 -21.403 1.317 1.00 54.30 H new ATOM 0 HB2 GLN A 29 -0.136 -23.976 2.778 1.00 52.45 H new ATOM 0 HB3 GLN A 29 -1.442 -23.231 1.878 1.00 52.45 H new ATOM 0 HG2 GLN A 29 -0.030 -23.246 -0.171 1.00 34.05 H new ATOM 0 HG3 GLN A 29 1.264 -24.008 0.733 1.00 34.05 H new ATOM 0 HE21 GLN A 29 -0.006 -25.900 2.268 1.00 52.01 H new ATOM 0 HE22 GLN A 29 -0.793 -27.091 1.227 1.00 52.01 H new ATOM 462 N VAL A 30 -0.710 -21.218 4.381 1.00 73.34 N ATOM 463 CA VAL A 30 -1.614 -20.490 5.263 1.00 20.00 C ATOM 464 C VAL A 30 -1.214 -19.023 5.370 1.00 41.23 C ATOM 465 O VAL A 30 -2.057 -18.130 5.276 1.00 5.34 O ATOM 466 CB VAL A 30 -1.640 -21.108 6.674 1.00 43.32 C ATOM 467 CG1 VAL A 30 -2.562 -20.315 7.587 1.00 35.21 C ATOM 468 CG2 VAL A 30 -2.065 -22.567 6.608 1.00 0.24 C ATOM 0 H VAL A 30 -0.031 -21.806 4.865 1.00 73.34 H new ATOM 0 HA VAL A 30 -2.610 -20.561 4.825 1.00 20.00 H new ATOM 0 HB VAL A 30 -0.633 -21.066 7.090 1.00 43.32 H new ATOM 0 HG11 VAL A 30 -2.568 -20.766 8.579 1.00 35.21 H new ATOM 0 HG12 VAL A 30 -2.207 -19.287 7.658 1.00 35.21 H new ATOM 0 HG13 VAL A 30 -3.573 -20.323 7.179 1.00 35.21 H new ATOM 0 HG21 VAL A 30 -2.078 -22.988 7.613 1.00 0.24 H new ATOM 0 HG22 VAL A 30 -3.062 -22.636 6.173 1.00 0.24 H new ATOM 0 HG23 VAL A 30 -1.360 -23.124 5.991 1.00 0.24 H new ATOM 478 N CYS A 31 0.078 -18.780 5.566 1.00 72.24 N ATOM 479 CA CYS A 31 0.592 -17.421 5.685 1.00 34.11 C ATOM 480 C CYS A 31 0.513 -16.690 4.348 1.00 71.21 C ATOM 481 O CYS A 31 0.376 -15.468 4.305 1.00 61.21 O ATOM 482 CB CYS A 31 2.038 -17.442 6.183 1.00 62.41 C ATOM 483 SG CYS A 31 2.253 -16.793 7.871 1.00 21.34 S ATOM 0 H CYS A 31 0.788 -19.508 5.646 1.00 72.24 H new ATOM 0 HA CYS A 31 -0.026 -16.888 6.407 1.00 34.11 H new ATOM 0 HB2 CYS A 31 2.408 -18.467 6.150 1.00 62.41 H new ATOM 0 HB3 CYS A 31 2.655 -16.858 5.500 1.00 62.41 H new ATOM 488 N GLU A 32 0.600 -17.448 3.259 1.00 22.43 N ATOM 489 CA GLU A 32 0.539 -16.872 1.921 1.00 24.31 C ATOM 490 C GLU A 32 -0.855 -16.328 1.626 1.00 13.20 C ATOM 491 O GLU A 32 -1.012 -15.174 1.227 1.00 54.23 O ATOM 492 CB GLU A 32 0.922 -17.919 0.873 1.00 25.31 C ATOM 493 CG GLU A 32 0.772 -17.431 -0.558 1.00 21.31 C ATOM 494 CD GLU A 32 1.176 -18.479 -1.577 1.00 43.10 C ATOM 495 OE1 GLU A 32 0.940 -19.678 -1.322 1.00 33.11 O ATOM 496 OE2 GLU A 32 1.729 -18.099 -2.630 1.00 44.33 O ATOM 0 H GLU A 32 0.713 -18.462 3.277 1.00 22.43 H new ATOM 0 HA GLU A 32 1.249 -16.046 1.876 1.00 24.31 H new ATOM 0 HB2 GLU A 32 1.955 -18.224 1.037 1.00 25.31 H new ATOM 0 HB3 GLU A 32 0.302 -18.805 1.013 1.00 25.31 H new ATOM 0 HG2 GLU A 32 -0.264 -17.141 -0.732 1.00 21.31 H new ATOM 0 HG3 GLU A 32 1.381 -16.538 -0.699 1.00 21.31 H new ATOM 503 N LYS A 33 -1.866 -17.167 1.825 1.00 62.31 N ATOM 504 CA LYS A 33 -3.248 -16.773 1.582 1.00 52.44 C ATOM 505 C LYS A 33 -3.624 -15.559 2.426 1.00 51.03 C ATOM 506 O LYS A 33 -4.345 -14.672 1.968 1.00 42.00 O ATOM 507 CB LYS A 33 -4.194 -17.935 1.891 1.00 71.10 C ATOM 508 CG LYS A 33 -5.589 -17.753 1.318 1.00 30.20 C ATOM 509 CD LYS A 33 -6.543 -18.822 1.824 1.00 73.02 C ATOM 510 CE LYS A 33 -7.226 -18.394 3.114 1.00 71.31 C ATOM 511 NZ LYS A 33 -8.323 -17.419 2.864 1.00 52.12 N ATOM 0 H LYS A 33 -1.753 -18.126 2.155 1.00 62.31 H new ATOM 0 HA LYS A 33 -3.343 -16.506 0.530 1.00 52.44 H new ATOM 0 HB2 LYS A 33 -3.765 -18.856 1.496 1.00 71.10 H new ATOM 0 HB3 LYS A 33 -4.267 -18.055 2.972 1.00 71.10 H new ATOM 0 HG2 LYS A 33 -5.969 -16.768 1.588 1.00 30.20 H new ATOM 0 HG3 LYS A 33 -5.544 -17.790 0.230 1.00 30.20 H new ATOM 0 HD2 LYS A 33 -7.296 -19.029 1.064 1.00 73.02 H new ATOM 0 HD3 LYS A 33 -5.996 -19.750 1.991 1.00 73.02 H new ATOM 0 HE2 LYS A 33 -7.628 -19.271 3.620 1.00 71.31 H new ATOM 0 HE3 LYS A 33 -6.490 -17.949 3.784 1.00 71.31 H new ATOM 0 HZ1 LYS A 33 -8.431 -16.798 3.692 1.00 52.12 H new ATOM 0 HZ2 LYS A 33 -8.093 -16.844 2.028 1.00 52.12 H new ATOM 0 HZ3 LYS A 33 -9.212 -17.932 2.697 1.00 52.12 H new ATOM 525 N ARG A 34 -3.130 -15.526 3.659 1.00 14.12 N ATOM 526 CA ARG A 34 -3.415 -14.421 4.567 1.00 43.25 C ATOM 527 C ARG A 34 -2.873 -13.107 4.010 1.00 72.31 C ATOM 528 O ARG A 34 -3.495 -12.054 4.158 1.00 74.44 O ATOM 529 CB ARG A 34 -2.805 -14.693 5.943 1.00 35.40 C ATOM 530 CG ARG A 34 -3.720 -15.478 6.869 1.00 21.52 C ATOM 531 CD ARG A 34 -3.257 -15.391 8.315 1.00 64.21 C ATOM 532 NE ARG A 34 -4.355 -15.599 9.255 1.00 24.31 N ATOM 533 CZ ARG A 34 -5.254 -14.668 9.553 1.00 42.02 C ATOM 534 NH1 ARG A 34 -5.186 -13.471 8.987 1.00 63.05 N ATOM 535 NH2 ARG A 34 -6.224 -14.933 10.418 1.00 20.32 N ATOM 0 H ARG A 34 -2.531 -16.251 4.052 1.00 14.12 H new ATOM 0 HA ARG A 34 -4.497 -14.336 4.667 1.00 43.25 H new ATOM 0 HB2 ARG A 34 -1.872 -15.243 5.816 1.00 35.40 H new ATOM 0 HB3 ARG A 34 -2.553 -13.743 6.414 1.00 35.40 H new ATOM 0 HG2 ARG A 34 -4.737 -15.095 6.788 1.00 21.52 H new ATOM 0 HG3 ARG A 34 -3.747 -16.522 6.557 1.00 21.52 H new ATOM 0 HD2 ARG A 34 -2.482 -16.136 8.493 1.00 64.21 H new ATOM 0 HD3 ARG A 34 -2.807 -14.414 8.493 1.00 64.21 H new ATOM 0 HE ARG A 34 -4.436 -16.509 9.708 1.00 24.31 H new ATOM 0 HH11 ARG A 34 -4.442 -13.263 8.321 1.00 63.05 H new ATOM 0 HH12 ARG A 34 -5.878 -12.758 9.218 1.00 63.05 H new ATOM 0 HH21 ARG A 34 -6.280 -15.853 10.855 1.00 20.32 H new ATOM 0 HH22 ARG A 34 -6.914 -14.217 10.646 1.00 20.32 H new ATOM 549 N LEU A 35 -1.711 -13.176 3.370 1.00 30.42 N ATOM 550 CA LEU A 35 -1.085 -11.993 2.791 1.00 3.24 C ATOM 551 C LEU A 35 -1.896 -11.470 1.610 1.00 11.24 C ATOM 552 O LEU A 35 -2.188 -10.277 1.525 1.00 42.13 O ATOM 553 CB LEU A 35 0.342 -12.314 2.342 1.00 32.44 C ATOM 554 CG LEU A 35 1.084 -11.195 1.611 1.00 33.10 C ATOM 555 CD1 LEU A 35 1.554 -10.135 2.595 1.00 63.13 C ATOM 556 CD2 LEU A 35 2.260 -11.758 0.828 1.00 64.43 C ATOM 0 H LEU A 35 -1.183 -14.039 3.239 1.00 30.42 H new ATOM 0 HA LEU A 35 -1.053 -11.218 3.557 1.00 3.24 H new ATOM 0 HB2 LEU A 35 0.923 -12.595 3.220 1.00 32.44 H new ATOM 0 HB3 LEU A 35 0.309 -13.187 1.690 1.00 32.44 H new ATOM 0 HG LEU A 35 0.395 -10.728 0.907 1.00 33.10 H new ATOM 0 HD11 LEU A 35 2.080 -9.347 2.057 1.00 63.13 H new ATOM 0 HD12 LEU A 35 0.693 -9.710 3.111 1.00 63.13 H new ATOM 0 HD13 LEU A 35 2.226 -10.588 3.324 1.00 63.13 H new ATOM 0 HD21 LEU A 35 2.776 -10.947 0.314 1.00 64.43 H new ATOM 0 HD22 LEU A 35 2.950 -12.252 1.512 1.00 64.43 H new ATOM 0 HD23 LEU A 35 1.898 -12.479 0.096 1.00 64.43 H new ATOM 568 N ARG A 36 -2.259 -12.371 0.703 1.00 11.23 N ATOM 569 CA ARG A 36 -3.038 -12.000 -0.472 1.00 61.42 C ATOM 570 C ARG A 36 -4.355 -11.345 -0.067 1.00 41.34 C ATOM 571 O ARG A 36 -4.850 -10.451 -0.753 1.00 2.55 O ATOM 572 CB ARG A 36 -3.314 -13.232 -1.336 1.00 64.24 C ATOM 573 CG ARG A 36 -2.054 -13.955 -1.786 1.00 34.22 C ATOM 574 CD ARG A 36 -2.356 -15.380 -2.224 1.00 52.31 C ATOM 575 NE ARG A 36 -3.001 -15.424 -3.534 1.00 33.44 N ATOM 576 CZ ARG A 36 -3.638 -16.491 -4.003 1.00 35.31 C ATOM 577 NH1 ARG A 36 -3.716 -17.596 -3.273 1.00 42.43 N ATOM 578 NH2 ARG A 36 -4.200 -16.455 -5.204 1.00 54.44 N ATOM 0 H ARG A 36 -2.026 -13.362 0.759 1.00 11.23 H new ATOM 0 HA ARG A 36 -2.457 -11.281 -1.050 1.00 61.42 H new ATOM 0 HB2 ARG A 36 -3.940 -13.926 -0.775 1.00 64.24 H new ATOM 0 HB3 ARG A 36 -3.882 -12.929 -2.215 1.00 64.24 H new ATOM 0 HG2 ARG A 36 -1.595 -13.409 -2.610 1.00 34.22 H new ATOM 0 HG3 ARG A 36 -1.330 -13.969 -0.971 1.00 34.22 H new ATOM 0 HD2 ARG A 36 -1.430 -15.953 -2.256 1.00 52.31 H new ATOM 0 HD3 ARG A 36 -3.001 -15.857 -1.486 1.00 52.31 H new ATOM 0 HE ARG A 36 -2.960 -14.590 -4.120 1.00 33.44 H new ATOM 0 HH11 ARG A 36 -3.286 -17.628 -2.349 1.00 42.43 H new ATOM 0 HH12 ARG A 36 -4.206 -18.414 -3.636 1.00 42.43 H new ATOM 0 HH21 ARG A 36 -4.143 -15.607 -5.768 1.00 54.44 H new ATOM 0 HH22 ARG A 36 -4.689 -17.275 -5.563 1.00 54.44 H new ATOM 592 N GLU A 37 -4.916 -11.797 1.050 1.00 54.33 N ATOM 593 CA GLU A 37 -6.176 -11.254 1.544 1.00 34.40 C ATOM 594 C GLU A 37 -5.960 -9.902 2.217 1.00 50.24 C ATOM 595 O GLU A 37 -6.809 -9.014 2.137 1.00 34.20 O ATOM 596 CB GLU A 37 -6.825 -12.229 2.530 1.00 43.41 C ATOM 597 CG GLU A 37 -7.721 -13.260 1.866 1.00 54.12 C ATOM 598 CD GLU A 37 -8.475 -14.111 2.870 1.00 65.03 C ATOM 599 OE1 GLU A 37 -8.131 -14.059 4.069 1.00 42.21 O ATOM 600 OE2 GLU A 37 -9.408 -14.829 2.455 1.00 34.32 O ATOM 0 H GLU A 37 -4.519 -12.537 1.629 1.00 54.33 H new ATOM 0 HA GLU A 37 -6.840 -11.114 0.691 1.00 34.40 H new ATOM 0 HB2 GLU A 37 -6.042 -12.745 3.086 1.00 43.41 H new ATOM 0 HB3 GLU A 37 -7.411 -11.664 3.254 1.00 43.41 H new ATOM 0 HG2 GLU A 37 -8.435 -12.752 1.218 1.00 54.12 H new ATOM 0 HG3 GLU A 37 -7.116 -13.906 1.230 1.00 54.12 H new ATOM 607 N ARG A 38 -4.818 -9.753 2.879 1.00 25.10 N ATOM 608 CA ARG A 38 -4.490 -8.510 3.567 1.00 24.31 C ATOM 609 C ARG A 38 -4.438 -7.343 2.586 1.00 42.11 C ATOM 610 O ARG A 38 -4.998 -6.278 2.844 1.00 71.21 O ATOM 611 CB ARG A 38 -3.148 -8.642 4.291 1.00 13.10 C ATOM 612 CG ARG A 38 -2.953 -7.622 5.401 1.00 21.43 C ATOM 613 CD ARG A 38 -1.548 -7.690 5.978 1.00 5.42 C ATOM 614 NE ARG A 38 -1.432 -6.941 7.227 1.00 50.12 N ATOM 615 CZ ARG A 38 -1.854 -7.399 8.400 1.00 12.11 C ATOM 616 NH1 ARG A 38 -2.416 -8.597 8.485 1.00 53.34 N ATOM 617 NH2 ARG A 38 -1.714 -6.658 9.492 1.00 20.31 N ATOM 0 H ARG A 38 -4.104 -10.478 2.954 1.00 25.10 H new ATOM 0 HA ARG A 38 -5.273 -8.312 4.299 1.00 24.31 H new ATOM 0 HB2 ARG A 38 -3.069 -9.644 4.712 1.00 13.10 H new ATOM 0 HB3 ARG A 38 -2.341 -8.536 3.566 1.00 13.10 H new ATOM 0 HG2 ARG A 38 -3.141 -6.621 5.014 1.00 21.43 H new ATOM 0 HG3 ARG A 38 -3.682 -7.799 6.192 1.00 21.43 H new ATOM 0 HD2 ARG A 38 -1.278 -8.731 6.154 1.00 5.42 H new ATOM 0 HD3 ARG A 38 -0.838 -7.295 5.251 1.00 5.42 H new ATOM 0 HE ARG A 38 -1.004 -6.016 7.196 1.00 50.12 H new ATOM 0 HH11 ARG A 38 -2.525 -9.170 7.648 1.00 53.34 H new ATOM 0 HH12 ARG A 38 -2.739 -8.946 9.387 1.00 53.34 H new ATOM 0 HH21 ARG A 38 -1.282 -5.736 9.431 1.00 20.31 H new ATOM 0 HH22 ARG A 38 -2.038 -7.010 10.393 1.00 20.31 H new ATOM 631 N GLU A 39 -3.761 -7.552 1.461 1.00 52.42 N ATOM 632 CA GLU A 39 -3.636 -6.516 0.442 1.00 4.44 C ATOM 633 C GLU A 39 -4.885 -6.458 -0.432 1.00 11.43 C ATOM 634 O GLU A 39 -5.412 -5.381 -0.709 1.00 73.34 O ATOM 635 CB GLU A 39 -2.403 -6.771 -0.427 1.00 61.14 C ATOM 636 CG GLU A 39 -1.115 -6.906 0.367 1.00 22.21 C ATOM 637 CD GLU A 39 -0.802 -5.669 1.186 1.00 33.15 C ATOM 638 OE1 GLU A 39 -0.511 -4.616 0.582 1.00 44.02 O ATOM 639 OE2 GLU A 39 -0.849 -5.754 2.431 1.00 0.13 O ATOM 0 H GLU A 39 -3.291 -8.428 1.232 1.00 52.42 H new ATOM 0 HA GLU A 39 -3.523 -5.557 0.948 1.00 4.44 H new ATOM 0 HB2 GLU A 39 -2.559 -7.681 -1.007 1.00 61.14 H new ATOM 0 HB3 GLU A 39 -2.296 -5.953 -1.140 1.00 61.14 H new ATOM 0 HG2 GLU A 39 -1.190 -7.767 1.031 1.00 22.21 H new ATOM 0 HG3 GLU A 39 -0.290 -7.102 -0.317 1.00 22.21 H new