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= 0.267 USER MOD Single : A 7 TYR OH : rot 180:sc= -0.0747 USER MOD Single : A 15 GLN : amide:sc= -0.99 K(o=-0.99,f=-2.9) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 GLN : amide:sc= -0.895 X(o=-0.9,f=-1.3) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=-0.03) USER MOD Single : A 33 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.00402) USER MOD ----------------------------------------------------------------- ATOM 57 N THR A 5 5.968 -8.414 5.442 1.00 31.11 N ATOM 58 CA THR A 5 6.660 -8.418 6.725 1.00 72.32 C ATOM 59 C THR A 5 6.358 -9.691 7.508 1.00 13.43 C ATOM 60 O THR A 5 7.197 -10.179 8.264 1.00 44.52 O ATOM 61 CB THR A 5 6.268 -7.198 7.579 1.00 54.23 C ATOM 62 OG1 THR A 5 6.282 -6.013 6.775 1.00 4.42 O ATOM 63 CG2 THR A 5 7.219 -7.032 8.754 1.00 13.42 C ATOM 0 HA THR A 5 7.727 -8.372 6.509 1.00 72.32 H new ATOM 0 HB THR A 5 5.263 -7.361 7.967 1.00 54.23 H new ATOM 0 HG1 THR A 5 6.047 -6.242 5.851 1.00 4.42 H new ATOM 0 HG21 THR A 5 6.922 -6.164 9.343 1.00 13.42 H new ATOM 0 HG22 THR A 5 7.184 -7.924 9.380 1.00 13.42 H new ATOM 0 HG23 THR A 5 8.234 -6.889 8.383 1.00 13.42 H new ATOM 71 N GLU A 6 5.154 -10.223 7.322 1.00 31.11 N ATOM 72 CA GLU A 6 4.742 -11.440 8.013 1.00 44.52 C ATOM 73 C GLU A 6 5.096 -12.677 7.193 1.00 40.02 C ATOM 74 O GLU A 6 5.477 -13.711 7.742 1.00 34.11 O ATOM 75 CB GLU A 6 3.238 -11.411 8.290 1.00 11.12 C ATOM 76 CG GLU A 6 2.847 -10.487 9.431 1.00 12.22 C ATOM 77 CD GLU A 6 1.398 -10.652 9.845 1.00 35.34 C ATOM 78 OE1 GLU A 6 0.809 -11.709 9.534 1.00 41.03 O ATOM 79 OE2 GLU A 6 0.852 -9.726 10.480 1.00 31.05 O ATOM 0 H GLU A 6 4.447 -9.831 6.699 1.00 31.11 H new ATOM 0 HA GLU A 6 5.278 -11.488 8.961 1.00 44.52 H new ATOM 0 HB2 GLU A 6 2.716 -11.098 7.385 1.00 11.12 H new ATOM 0 HB3 GLU A 6 2.900 -12.421 8.520 1.00 11.12 H new ATOM 0 HG2 GLU A 6 3.491 -10.683 10.289 1.00 12.22 H new ATOM 0 HG3 GLU A 6 3.020 -9.453 9.132 1.00 12.22 H new ATOM 86 N TYR A 7 4.967 -12.563 5.876 1.00 72.12 N ATOM 87 CA TYR A 7 5.269 -13.673 4.979 1.00 4.44 C ATOM 88 C TYR A 7 6.676 -14.207 5.230 1.00 44.15 C ATOM 89 O TYR A 7 6.856 -15.373 5.580 1.00 15.43 O ATOM 90 CB TYR A 7 5.132 -13.230 3.522 1.00 74.23 C ATOM 91 CG TYR A 7 5.132 -14.378 2.538 1.00 74.32 C ATOM 92 CD1 TYR A 7 4.111 -15.322 2.541 1.00 2.52 C ATOM 93 CD2 TYR A 7 6.152 -14.521 1.606 1.00 50.42 C ATOM 94 CE1 TYR A 7 4.107 -16.373 1.645 1.00 42.33 C ATOM 95 CE2 TYR A 7 6.155 -15.568 0.705 1.00 44.44 C ATOM 96 CZ TYR A 7 5.131 -16.491 0.728 1.00 21.12 C ATOM 97 OH TYR A 7 5.132 -17.536 -0.167 1.00 33.31 O ATOM 0 H TYR A 7 4.655 -11.713 5.405 1.00 72.12 H new ATOM 0 HA TYR A 7 4.555 -14.473 5.177 1.00 4.44 H new ATOM 0 HB2 TYR A 7 4.207 -12.665 3.408 1.00 74.23 H new ATOM 0 HB3 TYR A 7 5.951 -12.553 3.278 1.00 74.23 H new ATOM 0 HD1 TYR A 7 3.307 -15.232 3.257 1.00 2.52 H new ATOM 0 HD2 TYR A 7 6.957 -13.801 1.585 1.00 50.42 H new ATOM 0 HE1 TYR A 7 3.307 -17.098 1.662 1.00 42.33 H new ATOM 0 HE2 TYR A 7 6.955 -15.663 -0.014 1.00 44.44 H new ATOM 0 HH TYR A 7 5.922 -17.472 -0.743 1.00 33.31 H new ATOM 107 N GLU A 8 7.671 -13.344 5.047 1.00 62.24 N ATOM 108 CA GLU A 8 9.063 -13.729 5.252 1.00 34.01 C ATOM 109 C GLU A 8 9.321 -14.076 6.716 1.00 53.34 C ATOM 110 O GLU A 8 10.007 -15.050 7.022 1.00 72.21 O ATOM 111 CB GLU A 8 9.997 -12.601 4.811 1.00 4.33 C ATOM 112 CG GLU A 8 9.918 -12.289 3.326 1.00 33.52 C ATOM 113 CD GLU A 8 11.104 -11.483 2.835 1.00 62.23 C ATOM 114 OE1 GLU A 8 11.958 -11.115 3.668 1.00 51.51 O ATOM 115 OE2 GLU A 8 11.179 -11.221 1.616 1.00 75.33 O ATOM 0 H GLU A 8 7.539 -12.375 4.758 1.00 62.24 H new ATOM 0 HA GLU A 8 9.262 -14.613 4.646 1.00 34.01 H new ATOM 0 HB2 GLU A 8 9.757 -11.700 5.376 1.00 4.33 H new ATOM 0 HB3 GLU A 8 11.023 -12.871 5.063 1.00 4.33 H new ATOM 0 HG2 GLU A 8 9.860 -13.222 2.765 1.00 33.52 H new ATOM 0 HG3 GLU A 8 9.000 -11.738 3.123 1.00 33.52 H new ATOM 122 N ALA A 9 8.766 -13.270 7.615 1.00 1.22 N ATOM 123 CA ALA A 9 8.934 -13.491 9.046 1.00 65.20 C ATOM 124 C ALA A 9 8.328 -14.824 9.470 1.00 32.33 C ATOM 125 O ALA A 9 8.620 -15.335 10.552 1.00 65.22 O ATOM 126 CB ALA A 9 8.309 -12.350 9.834 1.00 52.21 C ATOM 0 H ALA A 9 8.196 -12.458 7.378 1.00 1.22 H new ATOM 0 HA ALA A 9 10.002 -13.523 9.261 1.00 65.20 H new ATOM 0 HB1 ALA A 9 8.442 -12.529 10.901 1.00 52.21 H new ATOM 0 HB2 ALA A 9 8.791 -11.412 9.560 1.00 52.21 H new ATOM 0 HB3 ALA A 9 7.245 -12.291 9.606 1.00 52.21 H new ATOM 132 N CYS A 10 7.481 -15.383 8.613 1.00 74.34 N ATOM 133 CA CYS A 10 6.831 -16.657 8.899 1.00 42.25 C ATOM 134 C CYS A 10 7.705 -17.825 8.452 1.00 21.42 C ATOM 135 O CYS A 10 7.940 -18.764 9.213 1.00 32.31 O ATOM 136 CB CYS A 10 5.471 -16.727 8.201 1.00 21.44 C ATOM 137 SG CYS A 10 4.656 -18.352 8.324 1.00 10.13 S ATOM 0 H CYS A 10 7.228 -14.974 7.714 1.00 74.34 H new ATOM 0 HA CYS A 10 6.683 -16.728 9.977 1.00 42.25 H new ATOM 0 HB2 CYS A 10 4.815 -15.970 8.630 1.00 21.44 H new ATOM 0 HB3 CYS A 10 5.601 -16.476 7.148 1.00 21.44 H new ATOM 142 N ARG A 11 8.184 -17.760 7.214 1.00 12.11 N ATOM 143 CA ARG A 11 9.031 -18.812 6.666 1.00 72.31 C ATOM 144 C ARG A 11 10.372 -18.864 7.392 1.00 60.23 C ATOM 145 O ARG A 11 11.028 -19.905 7.432 1.00 21.14 O ATOM 146 CB ARG A 11 9.257 -18.587 5.170 1.00 51.22 C ATOM 147 CG ARG A 11 8.107 -19.068 4.301 1.00 74.03 C ATOM 148 CD ARG A 11 8.521 -19.182 2.842 1.00 75.41 C ATOM 149 NE ARG A 11 7.380 -19.441 1.968 1.00 75.32 N ATOM 150 CZ ARG A 11 7.495 -19.887 0.722 1.00 54.33 C ATOM 151 NH1 ARG A 11 8.693 -20.122 0.206 1.00 2.12 N ATOM 152 NH2 ARG A 11 6.409 -20.098 -0.011 1.00 70.24 N ATOM 0 H ARG A 11 8.000 -16.990 6.572 1.00 12.11 H new ATOM 0 HA ARG A 11 8.522 -19.765 6.810 1.00 72.31 H new ATOM 0 HB2 ARG A 11 9.416 -17.524 4.991 1.00 51.22 H new ATOM 0 HB3 ARG A 11 10.169 -19.101 4.868 1.00 51.22 H new ATOM 0 HG2 ARG A 11 7.760 -20.037 4.659 1.00 74.03 H new ATOM 0 HG3 ARG A 11 7.269 -18.377 4.390 1.00 74.03 H new ATOM 0 HD2 ARG A 11 9.013 -18.260 2.532 1.00 75.41 H new ATOM 0 HD3 ARG A 11 9.250 -19.985 2.734 1.00 75.41 H new ATOM 0 HE ARG A 11 6.444 -19.270 2.334 1.00 75.32 H new ATOM 0 HH11 ARG A 11 9.530 -19.960 0.766 1.00 2.12 H new ATOM 0 HH12 ARG A 11 8.778 -20.464 -0.751 1.00 2.12 H new ATOM 0 HH21 ARG A 11 5.485 -19.918 0.382 1.00 70.24 H new ATOM 0 HH22 ARG A 11 6.498 -20.440 -0.968 1.00 70.24 H new ATOM 166 N VAL A 12 10.774 -17.733 7.963 1.00 31.44 N ATOM 167 CA VAL A 12 12.036 -17.650 8.688 1.00 2.33 C ATOM 168 C VAL A 12 11.877 -18.132 10.126 1.00 45.12 C ATOM 169 O VAL A 12 12.741 -18.831 10.656 1.00 62.14 O ATOM 170 CB VAL A 12 12.583 -16.210 8.699 1.00 51.22 C ATOM 171 CG1 VAL A 12 13.866 -16.132 9.512 1.00 11.52 C ATOM 172 CG2 VAL A 12 12.812 -15.717 7.278 1.00 12.20 C ATOM 0 H VAL A 12 10.244 -16.862 7.937 1.00 31.44 H new ATOM 0 HA VAL A 12 12.743 -18.296 8.167 1.00 2.33 H new ATOM 0 HB VAL A 12 11.843 -15.562 9.170 1.00 51.22 H new ATOM 0 HG11 VAL A 12 14.237 -15.107 9.508 1.00 11.52 H new ATOM 0 HG12 VAL A 12 13.666 -16.442 10.538 1.00 11.52 H new ATOM 0 HG13 VAL A 12 14.615 -16.791 9.073 1.00 11.52 H new ATOM 0 HG21 VAL A 12 13.198 -14.698 7.304 1.00 12.20 H new ATOM 0 HG22 VAL A 12 13.532 -16.366 6.779 1.00 12.20 H new ATOM 0 HG23 VAL A 12 11.869 -15.734 6.731 1.00 12.20 H new ATOM 182 N ARG A 13 10.768 -17.754 10.752 1.00 73.13 N ATOM 183 CA ARG A 13 10.496 -18.148 12.129 1.00 53.51 C ATOM 184 C ARG A 13 10.055 -19.607 12.201 1.00 40.44 C ATOM 185 O ARG A 13 10.334 -20.303 13.177 1.00 34.31 O ATOM 186 CB ARG A 13 9.417 -17.248 12.735 1.00 3.43 C ATOM 187 CG ARG A 13 8.011 -17.582 12.267 1.00 34.52 C ATOM 188 CD ARG A 13 7.001 -16.557 12.759 1.00 30.20 C ATOM 189 NE ARG A 13 6.852 -16.589 14.212 1.00 43.55 N ATOM 190 CZ ARG A 13 6.329 -15.593 14.918 1.00 4.24 C ATOM 191 NH1 ARG A 13 5.907 -14.493 14.309 1.00 21.44 N ATOM 192 NH2 ARG A 13 6.228 -15.696 16.237 1.00 14.14 N ATOM 0 H ARG A 13 10.043 -17.175 10.328 1.00 73.13 H new ATOM 0 HA ARG A 13 11.417 -18.037 12.701 1.00 53.51 H new ATOM 0 HB2 ARG A 13 9.458 -17.328 13.821 1.00 3.43 H new ATOM 0 HB3 ARG A 13 9.638 -16.211 12.483 1.00 3.43 H new ATOM 0 HG2 ARG A 13 7.989 -17.622 11.178 1.00 34.52 H new ATOM 0 HG3 ARG A 13 7.732 -18.572 12.628 1.00 34.52 H new ATOM 0 HD2 ARG A 13 7.315 -15.561 12.449 1.00 30.20 H new ATOM 0 HD3 ARG A 13 6.035 -16.747 12.291 1.00 30.20 H new ATOM 0 HE ARG A 13 7.167 -17.421 14.711 1.00 43.55 H new ATOM 0 HH11 ARG A 13 5.984 -14.410 13.295 1.00 21.44 H new ATOM 0 HH12 ARG A 13 5.506 -13.730 14.854 1.00 21.44 H new ATOM 0 HH21 ARG A 13 6.552 -16.540 16.709 1.00 14.14 H new ATOM 0 HH22 ARG A 13 5.826 -14.931 16.779 1.00 14.14 H new ATOM 206 N CYS A 14 9.365 -20.063 11.160 1.00 3.25 N ATOM 207 CA CYS A 14 8.885 -21.438 11.105 1.00 73.03 C ATOM 208 C CYS A 14 10.040 -22.409 10.882 1.00 23.54 C ATOM 209 O CYS A 14 10.237 -23.343 11.660 1.00 72.13 O ATOM 210 CB CYS A 14 7.851 -21.594 9.988 1.00 72.12 C ATOM 211 SG CYS A 14 6.184 -21.005 10.429 1.00 25.04 S ATOM 0 H CYS A 14 9.126 -19.500 10.344 1.00 3.25 H new ATOM 0 HA CYS A 14 8.417 -21.672 12.061 1.00 73.03 H new ATOM 0 HB2 CYS A 14 8.196 -21.049 9.109 1.00 72.12 H new ATOM 0 HB3 CYS A 14 7.791 -22.646 9.708 1.00 72.12 H new ATOM 216 N GLN A 15 10.801 -22.182 9.817 1.00 50.54 N ATOM 217 CA GLN A 15 11.937 -23.037 9.492 1.00 15.32 C ATOM 218 C GLN A 15 12.876 -23.170 10.686 1.00 21.31 C ATOM 219 O GLN A 15 13.560 -24.182 10.841 1.00 61.12 O ATOM 220 CB GLN A 15 12.697 -22.476 8.290 1.00 44.44 C ATOM 221 CG GLN A 15 13.533 -21.249 8.617 1.00 51.41 C ATOM 222 CD GLN A 15 14.991 -21.584 8.863 1.00 13.13 C ATOM 223 OE1 GLN A 15 15.337 -22.733 9.139 1.00 3.35 O ATOM 224 NE2 GLN A 15 15.854 -20.580 8.764 1.00 2.02 N ATOM 0 H GLN A 15 10.652 -21.413 9.164 1.00 50.54 H new ATOM 0 HA GLN A 15 11.555 -24.027 9.241 1.00 15.32 H new ATOM 0 HB2 GLN A 15 13.348 -23.252 7.888 1.00 44.44 H new ATOM 0 HB3 GLN A 15 11.984 -22.221 7.506 1.00 44.44 H new ATOM 0 HG2 GLN A 15 13.462 -20.536 7.795 1.00 51.41 H new ATOM 0 HG3 GLN A 15 13.123 -20.760 9.500 1.00 51.41 H new ATOM 0 HE21 GLN A 15 15.522 -19.643 8.533 1.00 2.02 H new ATOM 0 HE22 GLN A 15 16.849 -20.745 8.919 1.00 2.02 H new ATOM 233 N VAL A 16 12.905 -22.142 11.528 1.00 32.33 N ATOM 234 CA VAL A 16 13.760 -22.145 12.709 1.00 30.01 C ATOM 235 C VAL A 16 13.024 -22.710 13.919 1.00 65.30 C ATOM 236 O VAL A 16 13.642 -23.246 14.839 1.00 72.33 O ATOM 237 CB VAL A 16 14.261 -20.727 13.043 1.00 74.22 C ATOM 238 CG1 VAL A 16 15.124 -20.747 14.295 1.00 41.51 C ATOM 239 CG2 VAL A 16 15.027 -20.142 11.866 1.00 72.41 C ATOM 0 H VAL A 16 12.346 -21.296 11.414 1.00 32.33 H new ATOM 0 HA VAL A 16 14.616 -22.780 12.479 1.00 30.01 H new ATOM 0 HB VAL A 16 13.397 -20.091 13.237 1.00 74.22 H new ATOM 0 HG11 VAL A 16 15.469 -19.737 14.515 1.00 41.51 H new ATOM 0 HG12 VAL A 16 14.539 -21.122 15.135 1.00 41.51 H new ATOM 0 HG13 VAL A 16 15.984 -21.397 14.134 1.00 41.51 H new ATOM 0 HG21 VAL A 16 15.374 -19.140 12.119 1.00 72.41 H new ATOM 0 HG22 VAL A 16 15.884 -20.776 11.639 1.00 72.41 H new ATOM 0 HG23 VAL A 16 14.373 -20.090 10.996 1.00 72.41 H new ATOM 249 N ALA A 17 11.701 -22.587 13.911 1.00 62.12 N ATOM 250 CA ALA A 17 10.881 -23.088 15.006 1.00 14.04 C ATOM 251 C ALA A 17 10.714 -24.601 14.920 1.00 73.32 C ATOM 252 O ALA A 17 10.480 -25.267 15.928 1.00 63.21 O ATOM 253 CB ALA A 17 9.521 -22.404 15.003 1.00 24.11 C ATOM 0 H ALA A 17 11.174 -22.144 13.158 1.00 62.12 H new ATOM 0 HA ALA A 17 11.390 -22.858 15.942 1.00 14.04 H new ATOM 0 HB1 ALA A 17 8.919 -22.788 15.826 1.00 24.11 H new ATOM 0 HB2 ALA A 17 9.654 -21.329 15.122 1.00 24.11 H new ATOM 0 HB3 ALA A 17 9.015 -22.605 14.059 1.00 24.11 H new ATOM 259 N GLU A 18 10.834 -25.137 13.709 1.00 23.12 N ATOM 260 CA GLU A 18 10.695 -26.572 13.493 1.00 71.45 C ATOM 261 C GLU A 18 11.065 -26.945 12.060 1.00 54.34 C ATOM 262 O GLU A 18 10.408 -26.522 11.107 1.00 2.13 O ATOM 263 CB GLU A 18 9.263 -27.019 13.794 1.00 71.40 C ATOM 264 CG GLU A 18 9.120 -28.521 13.978 1.00 1.12 C ATOM 265 CD GLU A 18 7.675 -28.978 13.941 1.00 72.43 C ATOM 266 OE1 GLU A 18 6.781 -28.114 13.822 1.00 63.31 O ATOM 267 OE2 GLU A 18 7.438 -30.201 14.030 1.00 31.40 O ATOM 0 H GLU A 18 11.027 -24.599 12.864 1.00 23.12 H new ATOM 0 HA GLU A 18 11.378 -27.083 14.171 1.00 71.45 H new ATOM 0 HB2 GLU A 18 8.917 -26.516 14.697 1.00 71.40 H new ATOM 0 HB3 GLU A 18 8.612 -26.698 12.981 1.00 71.40 H new ATOM 0 HG2 GLU A 18 9.680 -29.034 13.196 1.00 1.12 H new ATOM 0 HG3 GLU A 18 9.565 -28.811 14.930 1.00 1.12 H new ATOM 274 N HIS A 19 12.121 -27.739 11.914 1.00 12.34 N ATOM 275 CA HIS A 19 12.579 -28.169 10.598 1.00 12.40 C ATOM 276 C HIS A 19 11.773 -29.367 10.107 1.00 33.31 C ATOM 277 O HIS A 19 11.869 -30.462 10.661 1.00 43.34 O ATOM 278 CB HIS A 19 14.066 -28.523 10.643 1.00 55.24 C ATOM 279 CG HIS A 19 14.726 -28.506 9.298 1.00 32.14 C ATOM 280 ND1 HIS A 19 15.128 -29.651 8.643 1.00 13.11 N ATOM 281 CD2 HIS A 19 15.052 -27.475 8.485 1.00 4.52 C ATOM 282 CE1 HIS A 19 15.675 -29.324 7.486 1.00 75.02 C ATOM 283 NE2 HIS A 19 15.641 -28.009 7.365 1.00 33.15 N ATOM 0 H HIS A 19 12.676 -28.098 12.691 1.00 12.34 H new ATOM 0 HA HIS A 19 12.431 -27.344 9.901 1.00 12.40 H new ATOM 0 HB2 HIS A 19 14.579 -27.820 11.299 1.00 55.24 H new ATOM 0 HB3 HIS A 19 14.182 -29.513 11.083 1.00 55.24 H new ATOM 0 HD2 HIS A 19 14.881 -26.427 8.680 1.00 4.52 H new ATOM 0 HE1 HIS A 19 16.081 -30.015 6.762 1.00 75.02 H new ATOM 0 HE2 HIS A 19 15.994 -27.477 6.570 1.00 33.15 H new ATOM 291 N GLY A 20 10.976 -29.152 9.064 1.00 23.12 N ATOM 292 CA GLY A 20 10.164 -30.223 8.517 1.00 25.42 C ATOM 293 C GLY A 20 9.487 -29.832 7.219 1.00 61.42 C ATOM 294 O GLY A 20 9.005 -28.709 7.075 1.00 14.14 O ATOM 0 H GLY A 20 10.879 -28.255 8.588 1.00 23.12 H new ATOM 0 HA2 GLY A 20 10.790 -31.099 8.347 1.00 25.42 H new ATOM 0 HA3 GLY A 20 9.406 -30.509 9.246 1.00 25.42 H new ATOM 298 N VAL A 21 9.452 -30.761 6.268 1.00 33.24 N ATOM 299 CA VAL A 21 8.829 -30.508 4.975 1.00 40.14 C ATOM 300 C VAL A 21 7.326 -30.301 5.119 1.00 35.24 C ATOM 301 O VAL A 21 6.710 -29.581 4.334 1.00 2.23 O ATOM 302 CB VAL A 21 9.085 -31.666 3.992 1.00 34.43 C ATOM 303 CG1 VAL A 21 8.410 -31.393 2.657 1.00 74.01 C ATOM 304 CG2 VAL A 21 10.578 -31.889 3.808 1.00 2.34 C ATOM 0 H VAL A 21 9.848 -31.695 6.370 1.00 33.24 H new ATOM 0 HA VAL A 21 9.281 -29.599 4.579 1.00 40.14 H new ATOM 0 HB VAL A 21 8.654 -32.576 4.410 1.00 34.43 H new ATOM 0 HG11 VAL A 21 8.602 -32.222 1.976 1.00 74.01 H new ATOM 0 HG12 VAL A 21 7.335 -31.288 2.807 1.00 74.01 H new ATOM 0 HG13 VAL A 21 8.808 -30.473 2.230 1.00 74.01 H new ATOM 0 HG21 VAL A 21 10.740 -32.711 3.110 1.00 2.34 H new ATOM 0 HG22 VAL A 21 11.035 -30.982 3.413 1.00 2.34 H new ATOM 0 HG23 VAL A 21 11.030 -32.134 4.769 1.00 2.34 H new ATOM 314 N GLU A 22 6.741 -30.938 6.129 1.00 34.12 N ATOM 315 CA GLU A 22 5.308 -30.824 6.376 1.00 1.33 C ATOM 316 C GLU A 22 4.982 -29.515 7.090 1.00 52.34 C ATOM 317 O GLU A 22 3.908 -28.943 6.900 1.00 43.13 O ATOM 318 CB GLU A 22 4.816 -32.008 7.210 1.00 33.23 C ATOM 319 CG GLU A 22 5.070 -33.358 6.560 1.00 15.20 C ATOM 320 CD GLU A 22 4.610 -34.517 7.423 1.00 53.11 C ATOM 321 OE1 GLU A 22 3.424 -34.896 7.324 1.00 54.54 O ATOM 322 OE2 GLU A 22 5.435 -35.045 8.197 1.00 11.11 O ATOM 0 H GLU A 22 7.237 -31.538 6.789 1.00 34.12 H new ATOM 0 HA GLU A 22 4.798 -30.830 5.413 1.00 1.33 H new ATOM 0 HB2 GLU A 22 5.306 -31.985 8.183 1.00 33.23 H new ATOM 0 HB3 GLU A 22 3.747 -31.896 7.389 1.00 33.23 H new ATOM 0 HG2 GLU A 22 4.555 -33.398 5.600 1.00 15.20 H new ATOM 0 HG3 GLU A 22 6.135 -33.463 6.354 1.00 15.20 H new ATOM 329 N ARG A 23 5.916 -29.047 7.911 1.00 13.23 N ATOM 330 CA ARG A 23 5.728 -27.807 8.655 1.00 54.12 C ATOM 331 C ARG A 23 6.057 -26.597 7.786 1.00 52.33 C ATOM 332 O ARG A 23 5.410 -25.555 7.886 1.00 11.45 O ATOM 333 CB ARG A 23 6.604 -27.801 9.909 1.00 71.23 C ATOM 334 CG ARG A 23 6.755 -26.427 10.540 1.00 42.22 C ATOM 335 CD ARG A 23 5.409 -25.850 10.947 1.00 14.50 C ATOM 336 NE ARG A 23 4.763 -26.647 11.987 1.00 42.33 N ATOM 337 CZ ARG A 23 3.505 -26.469 12.375 1.00 43.34 C ATOM 338 NH1 ARG A 23 2.761 -25.527 11.812 1.00 44.44 N ATOM 339 NH2 ARG A 23 2.989 -27.234 13.327 1.00 32.43 N ATOM 0 H ARG A 23 6.811 -29.508 8.078 1.00 13.23 H new ATOM 0 HA ARG A 23 4.681 -27.746 8.952 1.00 54.12 H new ATOM 0 HB2 ARG A 23 6.177 -28.484 10.643 1.00 71.23 H new ATOM 0 HB3 ARG A 23 7.592 -28.185 9.654 1.00 71.23 H new ATOM 0 HG2 ARG A 23 7.402 -26.496 11.415 1.00 42.22 H new ATOM 0 HG3 ARG A 23 7.243 -25.753 9.835 1.00 42.22 H new ATOM 0 HD2 ARG A 23 5.545 -24.829 11.305 1.00 14.50 H new ATOM 0 HD3 ARG A 23 4.758 -25.797 10.074 1.00 14.50 H new ATOM 0 HE ARG A 23 5.308 -27.381 12.440 1.00 42.33 H new ATOM 0 HH11 ARG A 23 3.154 -24.937 11.079 1.00 44.44 H new ATOM 0 HH12 ARG A 23 1.795 -25.393 12.112 1.00 44.44 H new ATOM 0 HH21 ARG A 23 3.558 -27.960 13.762 1.00 32.43 H new ATOM 0 HH22 ARG A 23 2.023 -27.096 13.624 1.00 32.43 H new ATOM 353 N GLN A 24 7.066 -26.743 6.934 1.00 64.31 N ATOM 354 CA GLN A 24 7.482 -25.662 6.049 1.00 54.44 C ATOM 355 C GLN A 24 6.435 -25.410 4.968 1.00 31.32 C ATOM 356 O GLN A 24 6.216 -24.271 4.556 1.00 74.22 O ATOM 357 CB GLN A 24 8.829 -25.991 5.403 1.00 12.04 C ATOM 358 CG GLN A 24 9.692 -24.768 5.139 1.00 0.11 C ATOM 359 CD GLN A 24 11.163 -25.110 5.003 1.00 54.13 C ATOM 360 OE1 GLN A 24 11.649 -25.382 3.905 1.00 63.11 O ATOM 361 NE2 GLN A 24 11.880 -25.098 6.120 1.00 13.43 N ATOM 0 H GLN A 24 7.611 -27.600 6.838 1.00 64.31 H new ATOM 0 HA GLN A 24 7.586 -24.757 6.648 1.00 54.44 H new ATOM 0 HB2 GLN A 24 9.375 -26.678 6.050 1.00 12.04 H new ATOM 0 HB3 GLN A 24 8.654 -26.512 4.462 1.00 12.04 H new ATOM 0 HG2 GLN A 24 9.351 -24.277 4.227 1.00 0.11 H new ATOM 0 HG3 GLN A 24 9.563 -24.054 5.953 1.00 0.11 H new ATOM 0 HE21 GLN A 24 11.436 -24.867 7.009 1.00 13.43 H new ATOM 0 HE22 GLN A 24 12.875 -25.320 6.090 1.00 13.43 H new ATOM 370 N ARG A 25 5.792 -26.481 4.514 1.00 51.13 N ATOM 371 CA ARG A 25 4.769 -26.376 3.480 1.00 62.21 C ATOM 372 C ARG A 25 3.430 -25.958 4.080 1.00 20.42 C ATOM 373 O ARG A 25 2.603 -25.341 3.409 1.00 60.43 O ATOM 374 CB ARG A 25 4.617 -27.710 2.746 1.00 44.20 C ATOM 375 CG ARG A 25 5.587 -27.882 1.588 1.00 1.32 C ATOM 376 CD ARG A 25 4.999 -28.760 0.495 1.00 41.33 C ATOM 377 NE ARG A 25 4.177 -27.994 -0.439 1.00 63.50 N ATOM 378 CZ ARG A 25 3.536 -28.537 -1.468 1.00 53.41 C ATOM 379 NH1 ARG A 25 3.620 -29.840 -1.694 1.00 21.31 N ATOM 380 NH2 ARG A 25 2.807 -27.774 -2.274 1.00 22.25 N ATOM 0 H ARG A 25 5.961 -27.431 4.846 1.00 51.13 H new ATOM 0 HA ARG A 25 5.083 -25.612 2.769 1.00 62.21 H new ATOM 0 HB2 ARG A 25 4.764 -28.524 3.456 1.00 44.20 H new ATOM 0 HB3 ARG A 25 3.597 -27.794 2.370 1.00 44.20 H new ATOM 0 HG2 ARG A 25 5.839 -26.905 1.175 1.00 1.32 H new ATOM 0 HG3 ARG A 25 6.515 -28.324 1.952 1.00 1.32 H new ATOM 0 HD2 ARG A 25 5.806 -29.250 -0.050 1.00 41.33 H new ATOM 0 HD3 ARG A 25 4.396 -29.547 0.947 1.00 41.33 H new ATOM 0 HE ARG A 25 4.091 -26.988 -0.293 1.00 63.50 H new ATOM 0 HH11 ARG A 25 4.178 -30.430 -1.077 1.00 21.31 H new ATOM 0 HH12 ARG A 25 3.126 -30.253 -2.485 1.00 21.31 H new ATOM 0 HH21 ARG A 25 2.739 -26.771 -2.103 1.00 22.25 H new ATOM 0 HH22 ARG A 25 2.315 -28.191 -3.064 1.00 22.25 H new ATOM 394 N ARG A 26 3.224 -26.299 5.348 1.00 34.40 N ATOM 395 CA ARG A 26 1.985 -25.961 6.038 1.00 34.41 C ATOM 396 C ARG A 26 2.021 -24.523 6.547 1.00 33.42 C ATOM 397 O ARG A 26 0.992 -23.850 6.612 1.00 73.24 O ATOM 398 CB ARG A 26 1.748 -26.921 7.206 1.00 71.34 C ATOM 399 CG ARG A 26 1.097 -28.232 6.794 1.00 0.33 C ATOM 400 CD ARG A 26 -0.420 -28.132 6.819 1.00 52.14 C ATOM 401 NE ARG A 26 -1.057 -29.440 6.687 1.00 40.54 N ATOM 402 CZ ARG A 26 -2.350 -29.652 6.903 1.00 73.34 C ATOM 403 NH1 ARG A 26 -3.140 -28.649 7.259 1.00 52.22 N ATOM 404 NH2 ARG A 26 -2.856 -30.871 6.762 1.00 61.00 N ATOM 0 H ARG A 26 3.899 -26.809 5.918 1.00 34.40 H new ATOM 0 HA ARG A 26 1.165 -26.056 5.326 1.00 34.41 H new ATOM 0 HB2 ARG A 26 2.701 -27.135 7.689 1.00 71.34 H new ATOM 0 HB3 ARG A 26 1.118 -26.429 7.947 1.00 71.34 H new ATOM 0 HG2 ARG A 26 1.428 -28.505 5.792 1.00 0.33 H new ATOM 0 HG3 ARG A 26 1.422 -29.027 7.465 1.00 0.33 H new ATOM 0 HD2 ARG A 26 -0.737 -27.667 7.752 1.00 52.14 H new ATOM 0 HD3 ARG A 26 -0.754 -27.483 6.010 1.00 52.14 H new ATOM 0 HE ARG A 26 -0.477 -30.234 6.414 1.00 40.54 H new ATOM 0 HH11 ARG A 26 -2.755 -27.711 7.368 1.00 52.22 H new ATOM 0 HH12 ARG A 26 -4.133 -28.816 7.424 1.00 52.22 H new ATOM 0 HH21 ARG A 26 -2.252 -31.645 6.488 1.00 61.00 H new ATOM 0 HH22 ARG A 26 -3.849 -31.033 6.928 1.00 61.00 H new ATOM 418 N CYS A 27 3.212 -24.059 6.908 1.00 1.15 N ATOM 419 CA CYS A 27 3.384 -22.702 7.413 1.00 55.11 C ATOM 420 C CYS A 27 3.442 -21.698 6.265 1.00 74.10 C ATOM 421 O CYS A 27 3.056 -20.540 6.421 1.00 52.03 O ATOM 422 CB CYS A 27 4.658 -22.605 8.254 1.00 34.34 C ATOM 423 SG CYS A 27 5.081 -20.910 8.771 1.00 35.54 S ATOM 0 H CYS A 27 4.073 -24.603 6.860 1.00 1.15 H new ATOM 0 HA CYS A 27 2.525 -22.463 8.039 1.00 55.11 H new ATOM 0 HB2 CYS A 27 4.542 -23.226 9.142 1.00 34.34 H new ATOM 0 HB3 CYS A 27 5.490 -23.017 7.683 1.00 34.34 H new ATOM 428 N GLN A 28 3.926 -22.152 5.113 1.00 1.15 N ATOM 429 CA GLN A 28 4.035 -21.294 3.940 1.00 51.42 C ATOM 430 C GLN A 28 2.686 -21.152 3.242 1.00 64.53 C ATOM 431 O GLN A 28 2.386 -20.112 2.658 1.00 52.33 O ATOM 432 CB GLN A 28 5.071 -21.856 2.965 1.00 50.20 C ATOM 433 CG GLN A 28 4.581 -23.067 2.187 1.00 14.55 C ATOM 434 CD GLN A 28 5.660 -23.676 1.314 1.00 12.34 C ATOM 435 OE1 GLN A 28 5.447 -23.926 0.128 1.00 53.13 O ATOM 436 NE2 GLN A 28 6.828 -23.918 1.898 1.00 15.04 N ATOM 0 H GLN A 28 4.249 -23.109 4.968 1.00 1.15 H new ATOM 0 HA GLN A 28 4.357 -20.307 4.272 1.00 51.42 H new ATOM 0 HB2 GLN A 28 5.357 -21.074 2.261 1.00 50.20 H new ATOM 0 HB3 GLN A 28 5.969 -22.130 3.520 1.00 50.20 H new ATOM 0 HG2 GLN A 28 4.217 -23.820 2.886 1.00 14.55 H new ATOM 0 HG3 GLN A 28 3.736 -22.776 1.563 1.00 14.55 H new ATOM 0 HE21 GLN A 28 6.961 -23.695 2.884 1.00 15.04 H new ATOM 0 HE22 GLN A 28 7.592 -24.327 1.360 1.00 15.04 H new ATOM 445 N GLN A 29 1.879 -22.206 3.306 1.00 20.32 N ATOM 446 CA GLN A 29 0.563 -22.199 2.679 1.00 72.22 C ATOM 447 C GLN A 29 -0.416 -21.344 3.476 1.00 2.54 C ATOM 448 O GLN A 29 -1.191 -20.575 2.907 1.00 33.23 O ATOM 449 CB GLN A 29 0.026 -23.626 2.554 1.00 64.32 C ATOM 450 CG GLN A 29 0.469 -24.333 1.283 1.00 71.40 C ATOM 451 CD GLN A 29 -0.179 -25.694 1.116 1.00 13.41 C ATOM 452 OE1 GLN A 29 -0.203 -26.501 2.045 1.00 22.14 O ATOM 453 NE2 GLN A 29 -0.710 -25.955 -0.073 1.00 14.24 N ATOM 0 H GLN A 29 2.113 -23.075 3.786 1.00 20.32 H new ATOM 0 HA GLN A 29 0.666 -21.768 1.683 1.00 72.22 H new ATOM 0 HB2 GLN A 29 0.355 -24.206 3.416 1.00 64.32 H new ATOM 0 HB3 GLN A 29 -1.063 -23.600 2.584 1.00 64.32 H new ATOM 0 HG2 GLN A 29 0.225 -23.711 0.422 1.00 71.40 H new ATOM 0 HG3 GLN A 29 1.553 -24.450 1.296 1.00 71.40 H new ATOM 0 HE21 GLN A 29 -0.667 -25.256 -0.815 1.00 14.24 H new ATOM 0 HE22 GLN A 29 -1.160 -26.854 -0.244 1.00 14.24 H new ATOM 462 N VAL A 30 -0.375 -21.482 4.798 1.00 44.02 N ATOM 463 CA VAL A 30 -1.257 -20.721 5.674 1.00 32.11 C ATOM 464 C VAL A 30 -0.876 -19.245 5.691 1.00 22.21 C ATOM 465 O VAL A 30 -1.718 -18.372 5.477 1.00 23.41 O ATOM 466 CB VAL A 30 -1.224 -21.265 7.115 1.00 65.45 C ATOM 467 CG1 VAL A 30 -2.123 -20.437 8.020 1.00 63.33 C ATOM 468 CG2 VAL A 30 -1.632 -22.731 7.140 1.00 41.44 C ATOM 0 H VAL A 30 0.260 -22.114 5.285 1.00 44.02 H new ATOM 0 HA VAL A 30 -2.266 -20.828 5.276 1.00 32.11 H new ATOM 0 HB VAL A 30 -0.203 -21.189 7.490 1.00 65.45 H new ATOM 0 HG11 VAL A 30 -2.086 -20.837 9.033 1.00 63.33 H new ATOM 0 HG12 VAL A 30 -1.780 -19.402 8.025 1.00 63.33 H new ATOM 0 HG13 VAL A 30 -3.148 -20.478 7.651 1.00 63.33 H new ATOM 0 HG21 VAL A 30 -1.603 -23.099 8.166 1.00 41.44 H new ATOM 0 HG22 VAL A 30 -2.643 -22.834 6.746 1.00 41.44 H new ATOM 0 HG23 VAL A 30 -0.942 -23.311 6.527 1.00 41.44 H new ATOM 478 N CYS A 31 0.399 -18.972 5.947 1.00 63.23 N ATOM 479 CA CYS A 31 0.894 -17.602 5.992 1.00 44.30 C ATOM 480 C CYS A 31 0.679 -16.901 4.653 1.00 25.33 C ATOM 481 O CYS A 31 0.533 -15.681 4.597 1.00 1.12 O ATOM 482 CB CYS A 31 2.380 -17.586 6.356 1.00 44.24 C ATOM 483 SG CYS A 31 2.719 -17.917 8.115 1.00 70.14 S ATOM 0 H CYS A 31 1.109 -19.682 6.127 1.00 63.23 H new ATOM 0 HA CYS A 31 0.334 -17.065 6.757 1.00 44.30 H new ATOM 0 HB2 CYS A 31 2.899 -18.329 5.751 1.00 44.24 H new ATOM 0 HB3 CYS A 31 2.797 -16.614 6.093 1.00 44.24 H new ATOM 488 N GLU A 32 0.662 -17.683 3.579 1.00 73.55 N ATOM 489 CA GLU A 32 0.465 -17.138 2.241 1.00 43.33 C ATOM 490 C GLU A 32 -0.968 -16.645 2.059 1.00 64.52 C ATOM 491 O GLU A 32 -1.199 -15.535 1.581 1.00 10.41 O ATOM 492 CB GLU A 32 0.792 -18.193 1.182 1.00 32.32 C ATOM 493 CG GLU A 32 0.415 -17.777 -0.230 1.00 12.45 C ATOM 494 CD GLU A 32 1.209 -18.517 -1.288 1.00 44.51 C ATOM 495 OE1 GLU A 32 0.841 -19.666 -1.610 1.00 41.32 O ATOM 496 OE2 GLU A 32 2.199 -17.947 -1.794 1.00 31.31 O ATOM 0 H GLU A 32 0.782 -18.695 3.609 1.00 73.55 H new ATOM 0 HA GLU A 32 1.140 -16.291 2.119 1.00 43.33 H new ATOM 0 HB2 GLU A 32 1.860 -18.409 1.215 1.00 32.32 H new ATOM 0 HB3 GLU A 32 0.271 -19.118 1.430 1.00 32.32 H new ATOM 0 HG2 GLU A 32 -0.648 -17.958 -0.386 1.00 12.45 H new ATOM 0 HG3 GLU A 32 0.576 -16.705 -0.344 1.00 12.45 H new ATOM 503 N LYS A 33 -1.927 -17.481 2.443 1.00 40.32 N ATOM 504 CA LYS A 33 -3.338 -17.133 2.324 1.00 41.31 C ATOM 505 C LYS A 33 -3.638 -15.823 3.046 1.00 31.22 C ATOM 506 O LYS A 33 -4.454 -15.024 2.588 1.00 52.42 O ATOM 507 CB LYS A 33 -4.211 -18.253 2.894 1.00 64.44 C ATOM 508 CG LYS A 33 -5.700 -18.018 2.709 1.00 63.43 C ATOM 509 CD LYS A 33 -6.173 -18.488 1.343 1.00 10.13 C ATOM 510 CE LYS A 33 -6.349 -19.998 1.303 1.00 31.14 C ATOM 511 NZ LYS A 33 -7.614 -20.427 1.961 1.00 15.43 N ATOM 0 H LYS A 33 -1.753 -18.405 2.839 1.00 40.32 H new ATOM 0 HA LYS A 33 -3.567 -17.005 1.266 1.00 41.31 H new ATOM 0 HB2 LYS A 33 -3.938 -19.194 2.416 1.00 64.44 H new ATOM 0 HB3 LYS A 33 -3.998 -18.362 3.957 1.00 64.44 H new ATOM 0 HG2 LYS A 33 -6.252 -18.545 3.487 1.00 63.43 H new ATOM 0 HG3 LYS A 33 -5.919 -16.957 2.826 1.00 63.43 H new ATOM 0 HD2 LYS A 33 -7.118 -18.004 1.098 1.00 10.13 H new ATOM 0 HD3 LYS A 33 -5.453 -18.184 0.583 1.00 10.13 H new ATOM 0 HE2 LYS A 33 -6.346 -20.337 0.267 1.00 31.14 H new ATOM 0 HE3 LYS A 33 -5.503 -20.475 1.797 1.00 31.14 H new ATOM 0 HZ1 LYS A 33 -7.489 -21.376 2.368 1.00 15.43 H new ATOM 0 HZ2 LYS A 33 -7.857 -19.756 2.717 1.00 15.43 H new ATOM 0 HZ3 LYS A 33 -8.380 -20.450 1.258 1.00 15.43 H new ATOM 525 N ARG A 34 -2.972 -15.610 4.177 1.00 73.15 N ATOM 526 CA ARG A 34 -3.168 -14.397 4.961 1.00 31.24 C ATOM 527 C ARG A 34 -2.620 -13.179 4.225 1.00 42.51 C ATOM 528 O ARG A 34 -3.207 -12.096 4.270 1.00 24.41 O ATOM 529 CB ARG A 34 -2.488 -14.531 6.325 1.00 64.21 C ATOM 530 CG ARG A 34 -3.117 -15.587 7.219 1.00 54.21 C ATOM 531 CD ARG A 34 -2.145 -16.067 8.285 1.00 44.24 C ATOM 532 NE ARG A 34 -2.227 -15.265 9.502 1.00 14.14 N ATOM 533 CZ ARG A 34 -1.638 -15.600 10.644 1.00 5.05 C ATOM 534 NH1 ARG A 34 -0.925 -16.715 10.724 1.00 32.42 N ATOM 535 NH2 ARG A 34 -1.759 -14.818 11.710 1.00 72.23 N ATOM 0 H ARG A 34 -2.293 -16.261 4.570 1.00 73.15 H new ATOM 0 HA ARG A 34 -4.239 -14.259 5.108 1.00 31.24 H new ATOM 0 HB2 ARG A 34 -1.436 -14.774 6.175 1.00 64.21 H new ATOM 0 HB3 ARG A 34 -2.523 -13.568 6.835 1.00 64.21 H new ATOM 0 HG2 ARG A 34 -4.008 -15.178 7.695 1.00 54.21 H new ATOM 0 HG3 ARG A 34 -3.440 -16.433 6.612 1.00 54.21 H new ATOM 0 HD2 ARG A 34 -2.355 -17.110 8.523 1.00 44.24 H new ATOM 0 HD3 ARG A 34 -1.129 -16.028 7.893 1.00 44.24 H new ATOM 0 HE ARG A 34 -2.766 -14.400 9.474 1.00 14.14 H new ATOM 0 HH11 ARG A 34 -0.828 -17.318 9.907 1.00 32.42 H new ATOM 0 HH12 ARG A 34 -0.474 -16.970 11.603 1.00 32.42 H new ATOM 0 HH21 ARG A 34 -2.305 -13.958 11.653 1.00 72.23 H new ATOM 0 HH22 ARG A 34 -1.306 -15.077 12.586 1.00 72.23 H new ATOM 549 N LEU A 35 -1.492 -13.361 3.548 1.00 63.23 N ATOM 550 CA LEU A 35 -0.863 -12.277 2.801 1.00 12.23 C ATOM 551 C LEU A 35 -1.788 -11.765 1.702 1.00 52.12 C ATOM 552 O LEU A 35 -2.176 -10.596 1.697 1.00 21.42 O ATOM 553 CB LEU A 35 0.458 -12.749 2.193 1.00 64.12 C ATOM 554 CG LEU A 35 1.116 -11.796 1.194 1.00 72.33 C ATOM 555 CD1 LEU A 35 1.552 -10.515 1.886 1.00 3.42 C ATOM 556 CD2 LEU A 35 2.301 -12.469 0.516 1.00 12.30 C ATOM 0 H LEU A 35 -0.994 -14.250 3.501 1.00 63.23 H new ATOM 0 HA LEU A 35 -0.665 -11.459 3.494 1.00 12.23 H new ATOM 0 HB2 LEU A 35 1.162 -12.936 3.004 1.00 64.12 H new ATOM 0 HB3 LEU A 35 0.285 -13.703 1.695 1.00 64.12 H new ATOM 0 HG LEU A 35 0.383 -11.539 0.429 1.00 72.33 H new ATOM 0 HD11 LEU A 35 2.018 -9.849 1.159 1.00 3.42 H new ATOM 0 HD12 LEU A 35 0.683 -10.024 2.323 1.00 3.42 H new ATOM 0 HD13 LEU A 35 2.268 -10.752 2.673 1.00 3.42 H new ATOM 0 HD21 LEU A 35 2.757 -11.776 -0.191 1.00 12.30 H new ATOM 0 HD22 LEU A 35 3.036 -12.756 1.268 1.00 12.30 H new ATOM 0 HD23 LEU A 35 1.960 -13.358 -0.015 1.00 12.30 H new ATOM 568 N ARG A 36 -2.140 -12.648 0.773 1.00 44.24 N ATOM 569 CA ARG A 36 -3.020 -12.285 -0.331 1.00 71.44 C ATOM 570 C ARG A 36 -4.345 -11.736 0.188 1.00 13.50 C ATOM 571 O ARG A 36 -4.913 -10.810 -0.391 1.00 31.02 O ATOM 572 CB ARG A 36 -3.275 -13.499 -1.228 1.00 13.25 C ATOM 573 CG ARG A 36 -3.897 -14.677 -0.495 1.00 41.32 C ATOM 574 CD ARG A 36 -3.851 -15.943 -1.337 1.00 12.34 C ATOM 575 NE ARG A 36 -4.601 -15.800 -2.582 1.00 11.34 N ATOM 576 CZ ARG A 36 -4.604 -16.713 -3.547 1.00 10.53 C ATOM 577 NH1 ARG A 36 -3.901 -17.828 -3.410 1.00 61.35 N ATOM 578 NH2 ARG A 36 -5.312 -16.510 -4.651 1.00 23.33 N ATOM 0 H ARG A 36 -1.829 -13.619 0.763 1.00 44.24 H new ATOM 0 HA ARG A 36 -2.528 -11.507 -0.915 1.00 71.44 H new ATOM 0 HB2 ARG A 36 -3.931 -13.204 -2.047 1.00 13.25 H new ATOM 0 HB3 ARG A 36 -2.332 -13.816 -1.673 1.00 13.25 H new ATOM 0 HG2 ARG A 36 -3.368 -14.843 0.444 1.00 41.32 H new ATOM 0 HG3 ARG A 36 -4.931 -14.444 -0.241 1.00 41.32 H new ATOM 0 HD2 ARG A 36 -2.814 -16.189 -1.565 1.00 12.34 H new ATOM 0 HD3 ARG A 36 -4.257 -16.775 -0.763 1.00 12.34 H new ATOM 0 HE ARG A 36 -5.153 -14.953 -2.718 1.00 11.34 H new ATOM 0 HH11 ARG A 36 -3.356 -17.987 -2.562 1.00 61.35 H new ATOM 0 HH12 ARG A 36 -3.905 -18.528 -4.152 1.00 61.35 H new ATOM 0 HH21 ARG A 36 -5.854 -15.653 -4.759 1.00 23.33 H new ATOM 0 HH22 ARG A 36 -5.314 -17.211 -5.392 1.00 23.33 H new ATOM 592 N GLU A 37 -4.831 -12.313 1.282 1.00 15.24 N ATOM 593 CA GLU A 37 -6.090 -11.881 1.878 1.00 13.31 C ATOM 594 C GLU A 37 -5.962 -10.476 2.462 1.00 75.54 C ATOM 595 O GLU A 37 -6.909 -9.690 2.427 1.00 30.02 O ATOM 596 CB GLU A 37 -6.527 -12.861 2.969 1.00 4.54 C ATOM 597 CG GLU A 37 -7.285 -14.065 2.438 1.00 21.20 C ATOM 598 CD GLU A 37 -8.777 -13.816 2.335 1.00 71.13 C ATOM 599 OE1 GLU A 37 -9.176 -12.921 1.561 1.00 52.22 O ATOM 600 OE2 GLU A 37 -9.545 -14.516 3.027 1.00 14.42 O ATOM 0 H GLU A 37 -4.373 -13.080 1.774 1.00 15.24 H new ATOM 0 HA GLU A 37 -6.846 -11.862 1.093 1.00 13.31 H new ATOM 0 HB2 GLU A 37 -5.646 -13.207 3.509 1.00 4.54 H new ATOM 0 HB3 GLU A 37 -7.155 -12.335 3.688 1.00 4.54 H new ATOM 0 HG2 GLU A 37 -6.896 -14.330 1.455 1.00 21.20 H new ATOM 0 HG3 GLU A 37 -7.107 -14.919 3.092 1.00 21.20 H new ATOM 607 N ARG A 38 -4.786 -10.170 2.997 1.00 4.35 N ATOM 608 CA ARG A 38 -4.534 -8.862 3.590 1.00 2.23 C ATOM 609 C ARG A 38 -4.591 -7.765 2.531 1.00 3.22 C ATOM 610 O ARG A 38 -5.308 -6.777 2.686 1.00 43.21 O ATOM 611 CB ARG A 38 -3.170 -8.846 4.283 1.00 21.30 C ATOM 612 CG ARG A 38 -3.224 -9.261 5.744 1.00 13.44 C ATOM 613 CD ARG A 38 -3.807 -8.158 6.615 1.00 62.03 C ATOM 614 NE ARG A 38 -3.984 -8.589 7.999 1.00 73.43 N ATOM 615 CZ ARG A 38 -2.981 -8.740 8.856 1.00 61.21 C ATOM 616 NH1 ARG A 38 -1.735 -8.496 8.473 1.00 13.53 N ATOM 617 NH2 ARG A 38 -3.223 -9.136 10.099 1.00 24.21 N ATOM 0 H ARG A 38 -3.992 -10.809 3.032 1.00 4.35 H new ATOM 0 HA ARG A 38 -5.312 -8.671 4.329 1.00 2.23 H new ATOM 0 HB2 ARG A 38 -2.493 -9.513 3.749 1.00 21.30 H new ATOM 0 HB3 ARG A 38 -2.749 -7.843 4.214 1.00 21.30 H new ATOM 0 HG2 ARG A 38 -3.827 -10.163 5.845 1.00 13.44 H new ATOM 0 HG3 ARG A 38 -2.221 -9.508 6.091 1.00 13.44 H new ATOM 0 HD2 ARG A 38 -3.150 -7.289 6.587 1.00 62.03 H new ATOM 0 HD3 ARG A 38 -4.768 -7.844 6.207 1.00 62.03 H new ATOM 0 HE ARG A 38 -4.930 -8.785 8.325 1.00 73.43 H new ATOM 0 HH11 ARG A 38 -1.545 -8.192 7.518 1.00 13.53 H new ATOM 0 HH12 ARG A 38 -0.966 -8.613 9.133 1.00 13.53 H new ATOM 0 HH21 ARG A 38 -4.180 -9.325 10.397 1.00 24.21 H new ATOM 0 HH22 ARG A 38 -2.452 -9.252 10.757 1.00 24.21 H new ATOM 631 N GLU A 39 -3.830 -7.947 1.456 1.00 3.34 N ATOM 632 CA GLU A 39 -3.793 -6.971 0.373 1.00 33.41 C ATOM 633 C GLU A 39 -5.085 -7.012 -0.439 1.00 43.30 C ATOM 634 O GLU A 39 -5.498 -6.008 -1.019 1.00 21.44 O ATOM 635 CB GLU A 39 -2.595 -7.236 -0.541 1.00 2.53 C ATOM 636 CG GLU A 39 -2.709 -8.524 -1.338 1.00 34.13 C ATOM 637 CD GLU A 39 -3.406 -8.326 -2.670 1.00 33.22 C ATOM 638 OE1 GLU A 39 -3.100 -7.331 -3.358 1.00 41.42 O ATOM 639 OE2 GLU A 39 -4.258 -9.168 -3.024 1.00 14.03 O ATOM 0 H GLU A 39 -3.232 -8.760 1.312 1.00 3.34 H new ATOM 0 HA GLU A 39 -3.692 -5.979 0.814 1.00 33.41 H new ATOM 0 HB2 GLU A 39 -2.484 -6.400 -1.232 1.00 2.53 H new ATOM 0 HB3 GLU A 39 -1.689 -7.272 0.064 1.00 2.53 H new ATOM 0 HG2 GLU A 39 -1.712 -8.929 -1.511 1.00 34.13 H new ATOM 0 HG3 GLU A 39 -3.256 -9.262 -0.752 1.00 34.13 H new