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 34:sc= 0.35 USER MOD Single : A 7 TYR OH : rot 165:sc= -0.426 USER MOD Single : A 15 GLN : amide:sc= -0.491 X(o=-0.49,f=-0.81) USER MOD Single : A 19 HIS : no HD1:sc= -0.486 X(o=-0.49,f=-0.5) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 GLN :FLIP amide:sc= -1.33 F(o=-2.2,f=-1.3) USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 57 N THR A 5 7.141 -7.005 4.422 1.00 22.14 N ATOM 58 CA THR A 5 7.777 -7.226 5.715 1.00 33.52 C ATOM 59 C THR A 5 6.969 -8.200 6.566 1.00 54.14 C ATOM 60 O THR A 5 7.531 -8.988 7.326 1.00 55.25 O ATOM 61 CB THR A 5 7.949 -5.906 6.490 1.00 71.31 C ATOM 62 OG1 THR A 5 8.326 -4.857 5.592 1.00 41.22 O ATOM 63 CG2 THR A 5 9.001 -6.051 7.579 1.00 20.30 C ATOM 0 HA THR A 5 8.760 -7.652 5.515 1.00 33.52 H new ATOM 0 HB THR A 5 6.996 -5.658 6.958 1.00 71.31 H new ATOM 0 HG1 THR A 5 7.892 -4.997 4.725 1.00 41.22 H new ATOM 0 HG21 THR A 5 9.105 -5.106 8.113 1.00 20.30 H new ATOM 0 HG22 THR A 5 8.697 -6.831 8.277 1.00 20.30 H new ATOM 0 HG23 THR A 5 9.956 -6.320 7.128 1.00 20.30 H new ATOM 71 N GLU A 6 5.647 -8.140 6.431 1.00 3.25 N ATOM 72 CA GLU A 6 4.763 -9.017 7.189 1.00 73.31 C ATOM 73 C GLU A 6 4.958 -10.474 6.778 1.00 43.34 C ATOM 74 O GLU A 6 5.038 -11.364 7.624 1.00 3.14 O ATOM 75 CB GLU A 6 3.303 -8.609 6.981 1.00 12.13 C ATOM 76 CG GLU A 6 2.332 -9.334 7.898 1.00 73.02 C ATOM 77 CD GLU A 6 1.883 -10.668 7.334 1.00 55.02 C ATOM 78 OE1 GLU A 6 1.298 -10.680 6.231 1.00 54.33 O ATOM 79 OE2 GLU A 6 2.117 -11.701 7.996 1.00 13.42 O ATOM 0 H GLU A 6 5.166 -7.494 5.805 1.00 3.25 H new ATOM 0 HA GLU A 6 5.014 -8.918 8.245 1.00 73.31 H new ATOM 0 HB2 GLU A 6 3.208 -7.535 7.141 1.00 12.13 H new ATOM 0 HB3 GLU A 6 3.025 -8.802 5.945 1.00 12.13 H new ATOM 0 HG2 GLU A 6 2.804 -9.494 8.867 1.00 73.02 H new ATOM 0 HG3 GLU A 6 1.459 -8.704 8.068 1.00 73.02 H new ATOM 86 N TYR A 7 5.034 -10.708 5.472 1.00 32.44 N ATOM 87 CA TYR A 7 5.217 -12.056 4.947 1.00 32.45 C ATOM 88 C TYR A 7 6.627 -12.565 5.231 1.00 0.41 C ATOM 89 O TYR A 7 6.812 -13.698 5.672 1.00 64.43 O ATOM 90 CB TYR A 7 4.947 -12.081 3.442 1.00 31.11 C ATOM 91 CG TYR A 7 5.157 -13.439 2.811 1.00 22.14 C ATOM 92 CD1 TYR A 7 4.522 -14.567 3.315 1.00 32.14 C ATOM 93 CD2 TYR A 7 5.991 -13.594 1.711 1.00 51.24 C ATOM 94 CE1 TYR A 7 4.712 -15.810 2.743 1.00 52.22 C ATOM 95 CE2 TYR A 7 6.186 -14.832 1.130 1.00 34.45 C ATOM 96 CZ TYR A 7 5.544 -15.937 1.650 1.00 23.35 C ATOM 97 OH TYR A 7 5.735 -17.173 1.076 1.00 21.23 O ATOM 0 H TYR A 7 4.972 -9.982 4.758 1.00 32.44 H new ATOM 0 HA TYR A 7 4.506 -12.713 5.448 1.00 32.45 H new ATOM 0 HB2 TYR A 7 3.921 -11.760 3.260 1.00 31.11 H new ATOM 0 HB3 TYR A 7 5.599 -11.358 2.952 1.00 31.11 H new ATOM 0 HD1 TYR A 7 3.868 -14.471 4.169 1.00 32.14 H new ATOM 0 HD2 TYR A 7 6.496 -12.731 1.303 1.00 51.24 H new ATOM 0 HE1 TYR A 7 4.212 -16.677 3.149 1.00 52.22 H new ATOM 0 HE2 TYR A 7 6.837 -14.934 0.274 1.00 34.45 H new ATOM 0 HH TYR A 7 6.144 -17.064 0.192 1.00 21.23 H new ATOM 107 N GLU A 8 7.618 -11.716 4.975 1.00 14.32 N ATOM 108 CA GLU A 8 9.011 -12.079 5.203 1.00 45.54 C ATOM 109 C GLU A 8 9.231 -12.518 6.648 1.00 55.15 C ATOM 110 O GLU A 8 10.122 -13.316 6.936 1.00 11.44 O ATOM 111 CB GLU A 8 9.929 -10.899 4.872 1.00 70.51 C ATOM 112 CG GLU A 8 10.214 -10.748 3.387 1.00 0.12 C ATOM 113 CD GLU A 8 11.153 -9.595 3.088 1.00 31.31 C ATOM 114 OE1 GLU A 8 11.033 -8.545 3.754 1.00 62.41 O ATOM 115 OE2 GLU A 8 12.007 -9.743 2.189 1.00 55.41 O ATOM 0 H GLU A 8 7.482 -10.773 4.610 1.00 14.32 H new ATOM 0 HA GLU A 8 9.253 -12.915 4.547 1.00 45.54 H new ATOM 0 HB2 GLU A 8 9.473 -9.980 5.241 1.00 70.51 H new ATOM 0 HB3 GLU A 8 10.872 -11.023 5.404 1.00 70.51 H new ATOM 0 HG2 GLU A 8 10.648 -11.673 3.008 1.00 0.12 H new ATOM 0 HG3 GLU A 8 9.275 -10.595 2.854 1.00 0.12 H new ATOM 122 N ALA A 9 8.411 -11.991 7.551 1.00 53.51 N ATOM 123 CA ALA A 9 8.513 -12.329 8.965 1.00 1.40 C ATOM 124 C ALA A 9 7.951 -13.719 9.239 1.00 21.50 C ATOM 125 O ALA A 9 8.324 -14.369 10.216 1.00 34.44 O ATOM 126 CB ALA A 9 7.791 -11.290 9.810 1.00 52.43 C ATOM 0 H ALA A 9 7.668 -11.328 7.328 1.00 53.51 H new ATOM 0 HA ALA A 9 9.569 -12.332 9.237 1.00 1.40 H new ATOM 0 HB1 ALA A 9 7.876 -11.555 10.864 1.00 52.43 H new ATOM 0 HB2 ALA A 9 8.241 -10.311 9.645 1.00 52.43 H new ATOM 0 HB3 ALA A 9 6.739 -11.258 9.527 1.00 52.43 H new ATOM 132 N CYS A 10 7.052 -14.171 8.371 1.00 41.12 N ATOM 133 CA CYS A 10 6.437 -15.484 8.519 1.00 22.33 C ATOM 134 C CYS A 10 7.333 -16.573 7.937 1.00 63.52 C ATOM 135 O CYS A 10 7.416 -17.677 8.476 1.00 63.35 O ATOM 136 CB CYS A 10 5.071 -15.511 7.832 1.00 35.32 C ATOM 137 SG CYS A 10 3.821 -16.514 8.700 1.00 4.33 S ATOM 0 H CYS A 10 6.733 -13.646 7.557 1.00 41.12 H new ATOM 0 HA CYS A 10 6.304 -15.677 9.583 1.00 22.33 H new ATOM 0 HB2 CYS A 10 4.702 -14.489 7.741 1.00 35.32 H new ATOM 0 HB3 CYS A 10 5.193 -15.898 6.820 1.00 35.32 H new ATOM 142 N ARG A 11 8.002 -16.254 6.834 1.00 61.44 N ATOM 143 CA ARG A 11 8.891 -17.205 6.177 1.00 22.22 C ATOM 144 C ARG A 11 10.161 -17.417 6.997 1.00 72.33 C ATOM 145 O ARG A 11 10.734 -18.507 7.002 1.00 2.31 O ATOM 146 CB ARG A 11 9.253 -16.713 4.775 1.00 70.24 C ATOM 147 CG ARG A 11 8.222 -17.075 3.718 1.00 65.14 C ATOM 148 CD ARG A 11 8.815 -17.017 2.319 1.00 64.15 C ATOM 149 NE ARG A 11 9.744 -18.117 2.071 1.00 35.33 N ATOM 150 CZ ARG A 11 10.608 -18.137 1.063 1.00 72.22 C ATOM 151 NH1 ARG A 11 10.662 -17.122 0.212 1.00 5.31 N ATOM 152 NH2 ARG A 11 11.420 -19.174 0.904 1.00 62.21 N ATOM 0 H ARG A 11 7.945 -15.344 6.376 1.00 61.44 H new ATOM 0 HA ARG A 11 8.367 -18.158 6.096 1.00 22.22 H new ATOM 0 HB2 ARG A 11 9.372 -15.630 4.799 1.00 70.24 H new ATOM 0 HB3 ARG A 11 10.217 -17.133 4.489 1.00 70.24 H new ATOM 0 HG2 ARG A 11 7.838 -18.077 3.910 1.00 65.14 H new ATOM 0 HG3 ARG A 11 7.376 -16.391 3.784 1.00 65.14 H new ATOM 0 HD2 ARG A 11 8.011 -17.049 1.583 1.00 64.15 H new ATOM 0 HD3 ARG A 11 9.333 -16.068 2.184 1.00 64.15 H new ATOM 0 HE ARG A 11 9.728 -18.914 2.708 1.00 35.33 H new ATOM 0 HH11 ARG A 11 10.039 -16.323 0.331 1.00 5.31 H new ATOM 0 HH12 ARG A 11 11.327 -17.140 -0.562 1.00 5.31 H new ATOM 0 HH21 ARG A 11 11.381 -19.957 1.556 1.00 62.21 H new ATOM 0 HH22 ARG A 11 12.083 -19.188 0.129 1.00 62.21 H new ATOM 166 N VAL A 12 10.595 -16.368 7.688 1.00 61.12 N ATOM 167 CA VAL A 12 11.796 -16.439 8.511 1.00 22.13 C ATOM 168 C VAL A 12 11.492 -17.048 9.876 1.00 40.25 C ATOM 169 O VAL A 12 12.353 -17.675 10.493 1.00 42.22 O ATOM 170 CB VAL A 12 12.423 -15.046 8.711 1.00 70.40 C ATOM 171 CG1 VAL A 12 13.655 -15.137 9.598 1.00 21.42 C ATOM 172 CG2 VAL A 12 12.768 -14.420 7.368 1.00 32.31 C ATOM 0 H VAL A 12 10.133 -15.459 7.694 1.00 61.12 H new ATOM 0 HA VAL A 12 12.505 -17.076 7.982 1.00 22.13 H new ATOM 0 HB VAL A 12 11.694 -14.406 9.208 1.00 70.40 H new ATOM 0 HG11 VAL A 12 14.084 -14.143 9.728 1.00 21.42 H new ATOM 0 HG12 VAL A 12 13.374 -15.541 10.571 1.00 21.42 H new ATOM 0 HG13 VAL A 12 14.391 -15.792 9.132 1.00 21.42 H new ATOM 0 HG21 VAL A 12 13.210 -13.436 7.528 1.00 32.31 H new ATOM 0 HG22 VAL A 12 13.480 -15.056 6.842 1.00 32.31 H new ATOM 0 HG23 VAL A 12 11.862 -14.318 6.771 1.00 32.31 H new ATOM 182 N ARG A 13 10.261 -16.859 10.340 1.00 24.14 N ATOM 183 CA ARG A 13 9.843 -17.389 11.633 1.00 62.14 C ATOM 184 C ARG A 13 9.401 -18.844 11.506 1.00 30.11 C ATOM 185 O ARG A 13 9.769 -19.689 12.322 1.00 21.34 O ATOM 186 CB ARG A 13 8.704 -16.547 12.209 1.00 55.24 C ATOM 187 CG ARG A 13 9.168 -15.248 12.846 1.00 44.41 C ATOM 188 CD ARG A 13 8.001 -14.458 13.417 1.00 32.20 C ATOM 189 NE ARG A 13 7.144 -15.284 14.264 1.00 2.32 N ATOM 190 CZ ARG A 13 5.932 -14.916 14.664 1.00 2.32 C ATOM 191 NH1 ARG A 13 5.437 -13.743 14.295 1.00 15.55 N ATOM 192 NH2 ARG A 13 5.213 -15.722 15.434 1.00 20.14 N ATOM 0 H ARG A 13 9.536 -16.343 9.841 1.00 24.14 H new ATOM 0 HA ARG A 13 10.696 -17.344 12.310 1.00 62.14 H new ATOM 0 HB2 ARG A 13 7.995 -16.318 11.414 1.00 55.24 H new ATOM 0 HB3 ARG A 13 8.169 -17.136 12.954 1.00 55.24 H new ATOM 0 HG2 ARG A 13 9.884 -15.466 13.639 1.00 44.41 H new ATOM 0 HG3 ARG A 13 9.689 -14.644 12.104 1.00 44.41 H new ATOM 0 HD2 ARG A 13 8.381 -13.617 13.997 1.00 32.20 H new ATOM 0 HD3 ARG A 13 7.411 -14.042 12.601 1.00 32.20 H new ATOM 0 HE ARG A 13 7.496 -16.193 14.565 1.00 2.32 H new ATOM 0 HH11 ARG A 13 5.987 -13.121 13.703 1.00 15.55 H new ATOM 0 HH12 ARG A 13 4.506 -13.463 14.603 1.00 15.55 H new ATOM 0 HH21 ARG A 13 5.591 -16.625 15.720 1.00 20.14 H new ATOM 0 HH22 ARG A 13 4.282 -15.438 15.741 1.00 20.14 H new ATOM 206 N CYS A 14 8.609 -19.129 10.478 1.00 71.00 N ATOM 207 CA CYS A 14 8.115 -20.481 10.244 1.00 10.41 C ATOM 208 C CYS A 14 9.265 -21.434 9.933 1.00 3.14 C ATOM 209 O CYS A 14 9.341 -22.531 10.485 1.00 34.24 O ATOM 210 CB CYS A 14 7.108 -20.486 9.092 1.00 3.00 C ATOM 211 SG CYS A 14 6.545 -22.148 8.604 1.00 21.45 S ATOM 0 H CYS A 14 8.295 -18.441 9.793 1.00 71.00 H new ATOM 0 HA CYS A 14 7.619 -20.822 11.153 1.00 10.41 H new ATOM 0 HB2 CYS A 14 6.241 -19.890 9.378 1.00 3.00 H new ATOM 0 HB3 CYS A 14 7.559 -19.998 8.228 1.00 3.00 H new ATOM 216 N GLN A 15 10.158 -21.006 9.047 1.00 41.13 N ATOM 217 CA GLN A 15 11.304 -21.822 8.663 1.00 40.45 C ATOM 218 C GLN A 15 12.068 -22.301 9.892 1.00 12.05 C ATOM 219 O GLN A 15 12.677 -23.371 9.880 1.00 52.20 O ATOM 220 CB GLN A 15 12.237 -21.029 7.745 1.00 13.44 C ATOM 221 CG GLN A 15 12.959 -19.891 8.449 1.00 40.01 C ATOM 222 CD GLN A 15 14.024 -19.250 7.581 1.00 73.24 C ATOM 223 OE1 GLN A 15 13.718 -18.616 6.570 1.00 4.02 O ATOM 224 NE2 GLN A 15 15.283 -19.412 7.970 1.00 33.55 N ATOM 0 H GLN A 15 10.110 -20.100 8.582 1.00 41.13 H new ATOM 0 HA GLN A 15 10.932 -22.695 8.126 1.00 40.45 H new ATOM 0 HB2 GLN A 15 12.975 -21.707 7.317 1.00 13.44 H new ATOM 0 HB3 GLN A 15 11.658 -20.623 6.915 1.00 13.44 H new ATOM 0 HG2 GLN A 15 12.233 -19.134 8.746 1.00 40.01 H new ATOM 0 HG3 GLN A 15 13.419 -20.268 9.363 1.00 40.01 H new ATOM 0 HE21 GLN A 15 15.491 -19.945 8.814 1.00 33.55 H new ATOM 0 HE22 GLN A 15 16.042 -19.004 7.424 1.00 33.55 H new ATOM 233 N VAL A 16 12.032 -21.502 10.954 1.00 14.12 N ATOM 234 CA VAL A 16 12.720 -21.845 12.193 1.00 52.10 C ATOM 235 C VAL A 16 11.732 -22.288 13.266 1.00 14.52 C ATOM 236 O VAL A 16 11.868 -21.929 14.436 1.00 72.25 O ATOM 237 CB VAL A 16 13.541 -20.656 12.726 1.00 25.21 C ATOM 238 CG1 VAL A 16 14.632 -20.274 11.737 1.00 53.13 C ATOM 239 CG2 VAL A 16 12.635 -19.470 13.017 1.00 34.15 C ATOM 0 H VAL A 16 11.534 -20.613 10.981 1.00 14.12 H new ATOM 0 HA VAL A 16 13.395 -22.669 11.963 1.00 52.10 H new ATOM 0 HB VAL A 16 14.018 -20.956 13.659 1.00 25.21 H new ATOM 0 HG11 VAL A 16 15.202 -19.432 12.131 1.00 53.13 H new ATOM 0 HG12 VAL A 16 15.298 -21.123 11.584 1.00 53.13 H new ATOM 0 HG13 VAL A 16 14.179 -19.993 10.786 1.00 53.13 H new ATOM 0 HG21 VAL A 16 13.232 -18.639 13.393 1.00 34.15 H new ATOM 0 HG22 VAL A 16 12.127 -19.167 12.101 1.00 34.15 H new ATOM 0 HG23 VAL A 16 11.895 -19.753 13.766 1.00 34.15 H new ATOM 249 N ALA A 17 10.737 -23.069 12.860 1.00 34.42 N ATOM 250 CA ALA A 17 9.726 -23.564 13.787 1.00 3.45 C ATOM 251 C ALA A 17 9.786 -25.083 13.905 1.00 15.12 C ATOM 252 O ALA A 17 9.745 -25.631 15.006 1.00 13.32 O ATOM 253 CB ALA A 17 8.340 -23.120 13.343 1.00 23.43 C ATOM 0 H ALA A 17 10.609 -23.373 11.895 1.00 34.42 H new ATOM 0 HA ALA A 17 9.932 -23.142 14.771 1.00 3.45 H new ATOM 0 HB1 ALA A 17 7.595 -23.497 14.044 1.00 23.43 H new ATOM 0 HB2 ALA A 17 8.297 -22.031 13.318 1.00 23.43 H new ATOM 0 HB3 ALA A 17 8.133 -23.514 12.348 1.00 23.43 H new ATOM 259 N GLU A 18 9.881 -25.757 12.763 1.00 21.15 N ATOM 260 CA GLU A 18 9.944 -27.214 12.740 1.00 1.33 C ATOM 261 C GLU A 18 10.715 -27.706 11.519 1.00 44.42 C ATOM 262 O GLU A 18 11.146 -26.912 10.681 1.00 13.13 O ATOM 263 CB GLU A 18 8.534 -27.807 12.740 1.00 71.43 C ATOM 264 CG GLU A 18 7.739 -27.487 11.485 1.00 1.11 C ATOM 265 CD GLU A 18 7.220 -26.062 11.471 1.00 33.35 C ATOM 266 OE1 GLU A 18 6.292 -25.762 12.252 1.00 70.30 O ATOM 267 OE2 GLU A 18 7.740 -25.248 10.681 1.00 43.10 O ATOM 0 H GLU A 18 9.916 -25.318 11.843 1.00 21.15 H new ATOM 0 HA GLU A 18 10.469 -27.544 13.636 1.00 1.33 H new ATOM 0 HB2 GLU A 18 8.604 -28.889 12.849 1.00 71.43 H new ATOM 0 HB3 GLU A 18 7.992 -27.433 13.609 1.00 71.43 H new ATOM 0 HG2 GLU A 18 8.368 -27.649 10.610 1.00 1.11 H new ATOM 0 HG3 GLU A 18 6.899 -28.177 11.406 1.00 1.11 H new ATOM 274 N HIS A 19 10.887 -29.020 11.425 1.00 72.45 N ATOM 275 CA HIS A 19 11.606 -29.619 10.306 1.00 62.22 C ATOM 276 C HIS A 19 10.785 -30.735 9.667 1.00 61.21 C ATOM 277 O HIS A 19 10.801 -31.875 10.131 1.00 41.44 O ATOM 278 CB HIS A 19 12.955 -30.166 10.774 1.00 60.43 C ATOM 279 CG HIS A 19 12.864 -31.005 12.011 1.00 25.22 C ATOM 280 ND1 HIS A 19 12.987 -32.379 12.000 1.00 54.30 N ATOM 281 CD2 HIS A 19 12.664 -30.657 13.304 1.00 62.32 C ATOM 282 CE1 HIS A 19 12.863 -32.839 13.232 1.00 65.51 C ATOM 283 NE2 HIS A 19 12.668 -31.815 14.042 1.00 34.03 N ATOM 0 H HIS A 19 10.539 -29.691 12.110 1.00 72.45 H new ATOM 0 HA HIS A 19 11.776 -28.844 9.559 1.00 62.22 H new ATOM 0 HB2 HIS A 19 13.394 -30.761 9.973 1.00 60.43 H new ATOM 0 HB3 HIS A 19 13.632 -29.332 10.960 1.00 60.43 H new ATOM 0 HD2 HIS A 19 12.527 -29.655 13.684 1.00 62.32 H new ATOM 0 HE1 HIS A 19 12.913 -33.877 13.527 1.00 65.51 H new ATOM 0 HE2 HIS A 19 12.541 -31.874 15.052 1.00 34.03 H new ATOM 291 N GLY A 20 10.067 -30.399 8.600 1.00 41.35 N ATOM 292 CA GLY A 20 9.249 -31.383 7.915 1.00 22.03 C ATOM 293 C GLY A 20 8.569 -30.817 6.684 1.00 21.15 C ATOM 294 O GLY A 20 7.784 -29.874 6.778 1.00 10.45 O ATOM 0 H GLY A 20 10.037 -29.462 8.197 1.00 41.35 H new ATOM 0 HA2 GLY A 20 9.871 -32.230 7.625 1.00 22.03 H new ATOM 0 HA3 GLY A 20 8.493 -31.763 8.602 1.00 22.03 H new ATOM 298 N VAL A 21 8.872 -31.393 5.525 1.00 33.34 N ATOM 299 CA VAL A 21 8.285 -30.940 4.270 1.00 35.31 C ATOM 300 C VAL A 21 6.765 -30.869 4.368 1.00 32.24 C ATOM 301 O VAL A 21 6.128 -30.051 3.706 1.00 43.23 O ATOM 302 CB VAL A 21 8.670 -31.869 3.103 1.00 54.30 C ATOM 303 CG1 VAL A 21 8.040 -31.385 1.806 1.00 74.43 C ATOM 304 CG2 VAL A 21 10.182 -31.957 2.970 1.00 24.30 C ATOM 0 H VAL A 21 9.521 -32.174 5.429 1.00 33.34 H new ATOM 0 HA VAL A 21 8.681 -29.943 4.077 1.00 35.31 H new ATOM 0 HB VAL A 21 8.288 -32.868 3.314 1.00 54.30 H new ATOM 0 HG11 VAL A 21 8.323 -32.053 0.993 1.00 74.43 H new ATOM 0 HG12 VAL A 21 6.955 -31.378 1.909 1.00 74.43 H new ATOM 0 HG13 VAL A 21 8.390 -30.377 1.586 1.00 74.43 H new ATOM 0 HG21 VAL A 21 10.437 -32.617 2.141 1.00 24.30 H new ATOM 0 HG22 VAL A 21 10.589 -30.964 2.781 1.00 24.30 H new ATOM 0 HG23 VAL A 21 10.606 -32.353 3.893 1.00 24.30 H new ATOM 314 N GLU A 22 6.190 -31.732 5.200 1.00 30.04 N ATOM 315 CA GLU A 22 4.744 -31.767 5.385 1.00 51.41 C ATOM 316 C GLU A 22 4.262 -30.531 6.139 1.00 11.30 C ATOM 317 O GLU A 22 3.650 -29.635 5.557 1.00 44.41 O ATOM 318 CB GLU A 22 4.334 -33.032 6.142 1.00 2.41 C ATOM 319 CG GLU A 22 4.631 -34.316 5.387 1.00 74.15 C ATOM 320 CD GLU A 22 4.448 -35.553 6.245 1.00 43.13 C ATOM 321 OE1 GLU A 22 3.824 -35.443 7.320 1.00 1.34 O ATOM 322 OE2 GLU A 22 4.930 -36.632 5.839 1.00 3.45 O ATOM 0 H GLU A 22 6.703 -32.416 5.756 1.00 30.04 H new ATOM 0 HA GLU A 22 4.278 -31.775 4.400 1.00 51.41 H new ATOM 0 HB2 GLU A 22 4.853 -33.056 7.100 1.00 2.41 H new ATOM 0 HB3 GLU A 22 3.267 -32.986 6.358 1.00 2.41 H new ATOM 0 HG2 GLU A 22 3.977 -34.381 4.518 1.00 74.15 H new ATOM 0 HG3 GLU A 22 5.655 -34.285 5.014 1.00 74.15 H new ATOM 329 N ARG A 23 4.541 -30.491 7.438 1.00 45.33 N ATOM 330 CA ARG A 23 4.135 -29.367 8.272 1.00 4.54 C ATOM 331 C ARG A 23 4.589 -28.044 7.661 1.00 2.14 C ATOM 332 O ARG A 23 3.944 -27.012 7.844 1.00 72.14 O ATOM 333 CB ARG A 23 4.713 -29.515 9.681 1.00 2.20 C ATOM 334 CG ARG A 23 3.830 -30.319 10.620 1.00 35.33 C ATOM 335 CD ARG A 23 2.716 -29.465 11.206 1.00 71.13 C ATOM 336 NE ARG A 23 1.627 -30.277 11.741 1.00 31.53 N ATOM 337 CZ ARG A 23 1.687 -30.911 12.908 1.00 42.45 C ATOM 338 NH1 ARG A 23 2.778 -30.825 13.656 1.00 30.04 N ATOM 339 NH2 ARG A 23 0.655 -31.631 13.327 1.00 13.31 N ATOM 0 H ARG A 23 5.047 -31.224 7.935 1.00 45.33 H new ATOM 0 HA ARG A 23 3.047 -29.366 8.331 1.00 4.54 H new ATOM 0 HB2 ARG A 23 5.690 -29.994 9.615 1.00 2.20 H new ATOM 0 HB3 ARG A 23 4.872 -28.524 10.105 1.00 2.20 H new ATOM 0 HG2 ARG A 23 3.398 -31.163 10.082 1.00 35.33 H new ATOM 0 HG3 ARG A 23 4.436 -30.732 11.427 1.00 35.33 H new ATOM 0 HD2 ARG A 23 3.121 -28.835 11.998 1.00 71.13 H new ATOM 0 HD3 ARG A 23 2.327 -28.799 10.436 1.00 71.13 H new ATOM 0 HE ARG A 23 0.773 -30.363 11.189 1.00 31.53 H new ATOM 0 HH11 ARG A 23 3.573 -30.272 13.336 1.00 30.04 H new ATOM 0 HH12 ARG A 23 2.822 -31.312 14.551 1.00 30.04 H new ATOM 0 HH21 ARG A 23 -0.186 -31.699 12.754 1.00 13.31 H new ATOM 0 HH22 ARG A 23 0.702 -32.117 14.223 1.00 13.31 H new ATOM 353 N GLN A 24 5.703 -28.084 6.937 1.00 0.24 N ATOM 354 CA GLN A 24 6.243 -26.888 6.301 1.00 22.12 C ATOM 355 C GLN A 24 5.327 -26.407 5.181 1.00 41.50 C ATOM 356 O GLN A 24 5.160 -25.204 4.976 1.00 21.14 O ATOM 357 CB GLN A 24 7.642 -27.167 5.748 1.00 11.31 C ATOM 358 CG GLN A 24 8.370 -25.918 5.277 1.00 13.01 C ATOM 359 CD GLN A 24 9.864 -26.132 5.134 1.00 34.22 C ATOM 360 OE1 GLN A 24 10.359 -26.430 4.047 1.00 54.23 O ATOM 361 NE2 GLN A 24 10.591 -25.981 6.235 1.00 65.54 N ATOM 0 H GLN A 24 6.249 -28.931 6.776 1.00 0.24 H new ATOM 0 HA GLN A 24 6.308 -26.103 7.055 1.00 22.12 H new ATOM 0 HB2 GLN A 24 8.238 -27.656 6.519 1.00 11.31 H new ATOM 0 HB3 GLN A 24 7.562 -27.866 4.916 1.00 11.31 H new ATOM 0 HG2 GLN A 24 7.959 -25.602 4.318 1.00 13.01 H new ATOM 0 HG3 GLN A 24 8.189 -25.108 5.984 1.00 13.01 H new ATOM 0 HE21 GLN A 24 10.139 -25.733 7.115 1.00 65.54 H new ATOM 0 HE22 GLN A 24 11.602 -26.113 6.201 1.00 65.54 H new ATOM 370 N ARG A 25 4.736 -27.353 4.458 1.00 5.43 N ATOM 371 CA ARG A 25 3.839 -27.025 3.358 1.00 55.54 C ATOM 372 C ARG A 25 2.560 -26.372 3.875 1.00 32.31 C ATOM 373 O ARG A 25 1.968 -25.526 3.205 1.00 0.32 O ATOM 374 CB ARG A 25 3.495 -28.283 2.559 1.00 34.33 C ATOM 375 CG ARG A 25 4.434 -28.540 1.393 1.00 65.43 C ATOM 376 CD ARG A 25 3.773 -29.394 0.322 1.00 51.31 C ATOM 377 NE ARG A 25 4.074 -30.813 0.490 1.00 52.14 N ATOM 378 CZ ARG A 25 3.633 -31.760 -0.332 1.00 2.45 C ATOM 379 NH1 ARG A 25 2.877 -31.440 -1.372 1.00 53.42 N ATOM 380 NH2 ARG A 25 3.950 -33.029 -0.113 1.00 31.44 N ATOM 0 H ARG A 25 4.863 -28.353 4.615 1.00 5.43 H new ATOM 0 HA ARG A 25 4.350 -26.317 2.705 1.00 55.54 H new ATOM 0 HB2 ARG A 25 3.515 -29.144 3.227 1.00 34.33 H new ATOM 0 HB3 ARG A 25 2.476 -28.196 2.182 1.00 34.33 H new ATOM 0 HG2 ARG A 25 4.747 -27.590 0.960 1.00 65.43 H new ATOM 0 HG3 ARG A 25 5.334 -29.038 1.753 1.00 65.43 H new ATOM 0 HD2 ARG A 25 2.694 -29.246 0.356 1.00 51.31 H new ATOM 0 HD3 ARG A 25 4.109 -29.066 -0.662 1.00 51.31 H new ATOM 0 HE ARG A 25 4.654 -31.093 1.281 1.00 52.14 H new ATOM 0 HH11 ARG A 25 2.632 -30.465 -1.544 1.00 53.42 H new ATOM 0 HH12 ARG A 25 2.540 -32.169 -2.001 1.00 53.42 H new ATOM 0 HH21 ARG A 25 4.532 -33.279 0.686 1.00 31.44 H new ATOM 0 HH22 ARG A 25 3.611 -33.755 -0.744 1.00 31.44 H new ATOM 394 N ARG A 26 2.139 -26.773 5.071 1.00 44.24 N ATOM 395 CA ARG A 26 0.930 -26.229 5.677 1.00 43.21 C ATOM 396 C ARG A 26 1.209 -24.877 6.328 1.00 23.31 C ATOM 397 O ARG A 26 0.348 -23.998 6.352 1.00 13.03 O ATOM 398 CB ARG A 26 0.373 -27.203 6.717 1.00 41.31 C ATOM 399 CG ARG A 26 -0.227 -28.462 6.112 1.00 2.44 C ATOM 400 CD ARG A 26 0.754 -29.623 6.157 1.00 41.23 C ATOM 401 NE ARG A 26 0.073 -30.913 6.219 1.00 14.01 N ATOM 402 CZ ARG A 26 -0.412 -31.434 7.340 1.00 35.44 C ATOM 403 NH1 ARG A 26 -0.292 -30.779 8.487 1.00 41.04 N ATOM 404 NH2 ARG A 26 -1.020 -32.614 7.317 1.00 51.25 N ATOM 0 H ARG A 26 2.618 -27.472 5.639 1.00 44.24 H new ATOM 0 HA ARG A 26 0.190 -26.087 4.889 1.00 43.21 H new ATOM 0 HB2 ARG A 26 1.172 -27.485 7.403 1.00 41.31 H new ATOM 0 HB3 ARG A 26 -0.389 -26.695 7.307 1.00 41.31 H new ATOM 0 HG2 ARG A 26 -1.135 -28.730 6.653 1.00 2.44 H new ATOM 0 HG3 ARG A 26 -0.516 -28.269 5.079 1.00 2.44 H new ATOM 0 HD2 ARG A 26 1.393 -29.592 5.274 1.00 41.23 H new ATOM 0 HD3 ARG A 26 1.404 -29.514 7.025 1.00 41.23 H new ATOM 0 HE ARG A 26 -0.036 -31.443 5.354 1.00 14.01 H new ATOM 0 HH11 ARG A 26 0.174 -29.872 8.510 1.00 41.04 H new ATOM 0 HH12 ARG A 26 -0.666 -31.182 9.346 1.00 41.04 H new ATOM 0 HH21 ARG A 26 -1.115 -33.122 6.437 1.00 51.25 H new ATOM 0 HH22 ARG A 26 -1.392 -33.013 8.179 1.00 51.25 H new ATOM 418 N CYS A 27 2.419 -24.719 6.856 1.00 74.04 N ATOM 419 CA CYS A 27 2.812 -23.476 7.508 1.00 21.22 C ATOM 420 C CYS A 27 3.211 -22.424 6.478 1.00 45.31 C ATOM 421 O CYS A 27 3.058 -21.225 6.710 1.00 52.11 O ATOM 422 CB CYS A 27 3.973 -23.727 8.473 1.00 74.41 C ATOM 423 SG CYS A 27 4.647 -22.216 9.235 1.00 72.24 S ATOM 0 H CYS A 27 3.144 -25.437 6.845 1.00 74.04 H new ATOM 0 HA CYS A 27 1.956 -23.103 8.069 1.00 21.22 H new ATOM 0 HB2 CYS A 27 3.637 -24.400 9.262 1.00 74.41 H new ATOM 0 HB3 CYS A 27 4.773 -24.239 7.937 1.00 74.41 H new ATOM 428 N GLN A 28 3.724 -22.882 5.340 1.00 1.34 N ATOM 429 CA GLN A 28 4.146 -21.980 4.275 1.00 13.32 C ATOM 430 C GLN A 28 2.948 -21.503 3.460 1.00 63.35 C ATOM 431 O GLN A 28 2.957 -20.400 2.915 1.00 13.42 O ATOM 432 CB GLN A 28 5.157 -22.674 3.361 1.00 10.40 C ATOM 433 CG GLN A 28 4.528 -23.681 2.412 1.00 22.44 C ATOM 434 CD GLN A 28 5.559 -24.443 1.603 1.00 42.34 C ATOM 435 OE1 GLN A 28 6.455 -25.141 2.291 1.00 42.51 O flip ATOM 436 NE2 GLN A 28 5.551 -24.404 0.372 1.00 73.23 N flip ATOM 0 H GLN A 28 3.857 -23.872 5.132 1.00 1.34 H new ATOM 0 HA GLN A 28 4.619 -21.112 4.734 1.00 13.32 H new ATOM 0 HB2 GLN A 28 5.686 -21.919 2.779 1.00 10.40 H new ATOM 0 HB3 GLN A 28 5.901 -23.181 3.975 1.00 10.40 H new ATOM 0 HG2 GLN A 28 3.926 -24.387 2.984 1.00 22.44 H new ATOM 0 HG3 GLN A 28 3.851 -23.162 1.734 1.00 22.44 H new ATOM 0 HE21 GLN A 28 4.844 -23.855 -0.116 1.00 73.23 H new ATOM 0 HE22 GLN A 28 6.252 -24.921 -0.159 1.00 73.23 H new ATOM 445 N GLN A 29 1.921 -22.343 3.380 1.00 62.04 N ATOM 446 CA GLN A 29 0.717 -22.007 2.629 1.00 61.10 C ATOM 447 C GLN A 29 -0.135 -20.997 3.391 1.00 71.24 C ATOM 448 O GLN A 29 -0.671 -20.055 2.806 1.00 24.23 O ATOM 449 CB GLN A 29 -0.100 -23.268 2.343 1.00 65.42 C ATOM 450 CG GLN A 29 0.292 -23.967 1.051 1.00 42.34 C ATOM 451 CD GLN A 29 -0.378 -23.360 -0.167 1.00 21.54 C ATOM 452 OE1 GLN A 29 -0.002 -22.280 -0.623 1.00 72.41 O ATOM 453 NE2 GLN A 29 -1.377 -24.054 -0.700 1.00 23.31 N ATOM 0 H GLN A 29 1.898 -23.260 3.826 1.00 62.04 H new ATOM 0 HA GLN A 29 1.022 -21.558 1.684 1.00 61.10 H new ATOM 0 HB2 GLN A 29 0.019 -23.964 3.173 1.00 65.42 H new ATOM 0 HB3 GLN A 29 -1.157 -23.004 2.297 1.00 65.42 H new ATOM 0 HG2 GLN A 29 1.374 -23.917 0.929 1.00 42.34 H new ATOM 0 HG3 GLN A 29 0.028 -25.022 1.118 1.00 42.34 H new ATOM 0 HE21 GLN A 29 -1.655 -24.945 -0.289 1.00 23.31 H new ATOM 0 HE22 GLN A 29 -1.866 -23.696 -1.520 1.00 23.31 H new ATOM 462 N VAL A 30 -0.257 -21.200 4.699 1.00 70.24 N ATOM 463 CA VAL A 30 -1.044 -20.307 5.541 1.00 63.12 C ATOM 464 C VAL A 30 -0.397 -18.930 5.635 1.00 10.34 C ATOM 465 O VAL A 30 -1.083 -17.907 5.617 1.00 62.15 O ATOM 466 CB VAL A 30 -1.215 -20.880 6.960 1.00 31.21 C ATOM 467 CG1 VAL A 30 -2.006 -19.918 7.833 1.00 3.50 C ATOM 468 CG2 VAL A 30 -1.891 -22.242 6.906 1.00 11.13 C ATOM 0 H VAL A 30 0.179 -21.975 5.198 1.00 70.24 H new ATOM 0 HA VAL A 30 -2.025 -20.214 5.075 1.00 63.12 H new ATOM 0 HB VAL A 30 -0.227 -21.007 7.403 1.00 31.21 H new ATOM 0 HG11 VAL A 30 -2.117 -20.340 8.832 1.00 3.50 H new ATOM 0 HG12 VAL A 30 -1.478 -18.967 7.897 1.00 3.50 H new ATOM 0 HG13 VAL A 30 -2.992 -19.757 7.396 1.00 3.50 H new ATOM 0 HG21 VAL A 30 -2.004 -22.632 7.917 1.00 11.13 H new ATOM 0 HG22 VAL A 30 -2.873 -22.143 6.444 1.00 11.13 H new ATOM 0 HG23 VAL A 30 -1.281 -22.928 6.318 1.00 11.13 H new ATOM 478 N CYS A 31 0.928 -18.910 5.737 1.00 53.21 N ATOM 479 CA CYS A 31 1.669 -17.658 5.834 1.00 30.35 C ATOM 480 C CYS A 31 1.457 -16.802 4.589 1.00 12.14 C ATOM 481 O CYS A 31 1.103 -15.627 4.685 1.00 31.34 O ATOM 482 CB CYS A 31 3.161 -17.938 6.026 1.00 72.50 C ATOM 483 SG CYS A 31 3.641 -18.263 7.753 1.00 33.21 S ATOM 0 H CYS A 31 1.511 -19.747 5.755 1.00 53.21 H new ATOM 0 HA CYS A 31 1.295 -17.109 6.698 1.00 30.35 H new ATOM 0 HB2 CYS A 31 3.440 -18.796 5.415 1.00 72.50 H new ATOM 0 HB3 CYS A 31 3.730 -17.085 5.656 1.00 72.50 H new ATOM 488 N GLU A 32 1.676 -17.400 3.422 1.00 13.33 N ATOM 489 CA GLU A 32 1.509 -16.691 2.159 1.00 72.22 C ATOM 490 C GLU A 32 0.057 -16.266 1.961 1.00 33.01 C ATOM 491 O GLU A 32 -0.221 -15.158 1.502 1.00 10.22 O ATOM 492 CB GLU A 32 1.957 -17.573 0.991 1.00 1.22 C ATOM 493 CG GLU A 32 2.341 -16.788 -0.252 1.00 0.22 C ATOM 494 CD GLU A 32 2.298 -17.632 -1.511 1.00 4.50 C ATOM 495 OE1 GLU A 32 3.117 -18.567 -1.627 1.00 44.22 O ATOM 496 OE2 GLU A 32 1.445 -17.356 -2.380 1.00 70.03 O ATOM 0 H GLU A 32 1.969 -18.372 3.325 1.00 13.33 H new ATOM 0 HA GLU A 32 2.130 -15.796 2.189 1.00 72.22 H new ATOM 0 HB2 GLU A 32 2.808 -18.175 1.307 1.00 1.22 H new ATOM 0 HB3 GLU A 32 1.153 -18.265 0.740 1.00 1.22 H new ATOM 0 HG2 GLU A 32 1.666 -15.940 -0.364 1.00 0.22 H new ATOM 0 HG3 GLU A 32 3.345 -16.382 -0.125 1.00 0.22 H new ATOM 503 N LYS A 33 -0.867 -17.155 2.310 1.00 23.32 N ATOM 504 CA LYS A 33 -2.291 -16.874 2.173 1.00 61.43 C ATOM 505 C LYS A 33 -2.679 -15.632 2.968 1.00 55.24 C ATOM 506 O LYS A 33 -3.411 -14.773 2.476 1.00 53.34 O ATOM 507 CB LYS A 33 -3.116 -18.074 2.645 1.00 51.41 C ATOM 508 CG LYS A 33 -4.616 -17.845 2.576 1.00 51.23 C ATOM 509 CD LYS A 33 -5.380 -18.923 3.325 1.00 21.44 C ATOM 510 CE LYS A 33 -6.883 -18.704 3.239 1.00 25.34 C ATOM 511 NZ LYS A 33 -7.428 -19.113 1.915 1.00 2.03 N ATOM 0 H LYS A 33 -0.655 -18.077 2.690 1.00 23.32 H new ATOM 0 HA LYS A 33 -2.500 -16.689 1.119 1.00 61.43 H new ATOM 0 HB2 LYS A 33 -2.861 -18.942 2.037 1.00 51.41 H new ATOM 0 HB3 LYS A 33 -2.840 -18.313 3.672 1.00 51.41 H new ATOM 0 HG2 LYS A 33 -4.856 -16.869 2.997 1.00 51.23 H new ATOM 0 HG3 LYS A 33 -4.935 -17.829 1.534 1.00 51.23 H new ATOM 0 HD2 LYS A 33 -5.130 -19.901 2.913 1.00 21.44 H new ATOM 0 HD3 LYS A 33 -5.072 -18.929 4.370 1.00 21.44 H new ATOM 0 HE2 LYS A 33 -7.378 -19.272 4.027 1.00 25.34 H new ATOM 0 HE3 LYS A 33 -7.107 -17.652 3.415 1.00 25.34 H new ATOM 0 HZ1 LYS A 33 -8.455 -18.948 1.896 1.00 2.03 H new ATOM 0 HZ2 LYS A 33 -6.974 -18.554 1.165 1.00 2.03 H new ATOM 0 HZ3 LYS A 33 -7.237 -20.123 1.758 1.00 2.03 H new ATOM 525 N ARG A 34 -2.184 -15.543 4.198 1.00 51.25 N ATOM 526 CA ARG A 34 -2.480 -14.405 5.060 1.00 43.13 C ATOM 527 C ARG A 34 -2.039 -13.099 4.406 1.00 2.51 C ATOM 528 O ARG A 34 -2.776 -12.112 4.406 1.00 12.24 O ATOM 529 CB ARG A 34 -1.786 -14.570 6.413 1.00 12.23 C ATOM 530 CG ARG A 34 -2.611 -15.343 7.430 1.00 45.41 C ATOM 531 CD ARG A 34 -1.846 -15.545 8.729 1.00 14.50 C ATOM 532 NE ARG A 34 -2.567 -16.409 9.659 1.00 32.33 N ATOM 533 CZ ARG A 34 -3.610 -16.008 10.378 1.00 23.02 C ATOM 534 NH1 ARG A 34 -4.051 -14.762 10.274 1.00 71.22 N ATOM 535 NH2 ARG A 34 -4.213 -16.854 11.203 1.00 13.02 N ATOM 0 H ARG A 34 -1.576 -16.245 4.620 1.00 51.25 H new ATOM 0 HA ARG A 34 -3.558 -14.368 5.214 1.00 43.13 H new ATOM 0 HB2 ARG A 34 -0.835 -15.082 6.264 1.00 12.23 H new ATOM 0 HB3 ARG A 34 -1.557 -13.584 6.817 1.00 12.23 H new ATOM 0 HG2 ARG A 34 -3.538 -14.806 7.632 1.00 45.41 H new ATOM 0 HG3 ARG A 34 -2.888 -16.312 7.015 1.00 45.41 H new ATOM 0 HD2 ARG A 34 -0.871 -15.980 8.512 1.00 14.50 H new ATOM 0 HD3 ARG A 34 -1.666 -14.578 9.198 1.00 14.50 H new ATOM 0 HE ARG A 34 -2.253 -17.374 9.763 1.00 32.33 H new ATOM 0 HH11 ARG A 34 -3.589 -14.109 9.641 1.00 71.22 H new ATOM 0 HH12 ARG A 34 -4.852 -14.457 10.827 1.00 71.22 H new ATOM 0 HH21 ARG A 34 -3.876 -17.813 11.286 1.00 13.02 H new ATOM 0 HH22 ARG A 34 -5.014 -16.545 11.755 1.00 13.02 H new ATOM 549 N LEU A 35 -0.832 -13.099 3.850 1.00 34.01 N ATOM 550 CA LEU A 35 -0.292 -11.914 3.193 1.00 52.20 C ATOM 551 C LEU A 35 -1.275 -11.367 2.163 1.00 52.31 C ATOM 552 O LEU A 35 -1.593 -10.177 2.164 1.00 20.31 O ATOM 553 CB LEU A 35 1.040 -12.243 2.518 1.00 24.42 C ATOM 554 CG LEU A 35 1.607 -11.168 1.590 1.00 30.14 C ATOM 555 CD1 LEU A 35 2.085 -9.968 2.393 1.00 20.23 C ATOM 556 CD2 LEU A 35 2.741 -11.734 0.748 1.00 74.14 C ATOM 0 H LEU A 35 -0.209 -13.907 3.841 1.00 34.01 H new ATOM 0 HA LEU A 35 -0.128 -11.150 3.953 1.00 52.20 H new ATOM 0 HB2 LEU A 35 1.777 -12.449 3.295 1.00 24.42 H new ATOM 0 HB3 LEU A 35 0.916 -13.161 1.944 1.00 24.42 H new ATOM 0 HG LEU A 35 0.813 -10.838 0.920 1.00 30.14 H new ATOM 0 HD11 LEU A 35 2.485 -9.213 1.716 1.00 20.23 H new ATOM 0 HD12 LEU A 35 1.249 -9.548 2.952 1.00 20.23 H new ATOM 0 HD13 LEU A 35 2.864 -10.282 3.088 1.00 20.23 H new ATOM 0 HD21 LEU A 35 3.132 -10.955 0.094 1.00 74.14 H new ATOM 0 HD22 LEU A 35 3.536 -12.092 1.402 1.00 74.14 H new ATOM 0 HD23 LEU A 35 2.368 -12.561 0.144 1.00 74.14 H new ATOM 568 N ARG A 36 -1.755 -12.243 1.286 1.00 22.14 N ATOM 569 CA ARG A 36 -2.703 -11.848 0.252 1.00 64.15 C ATOM 570 C ARG A 36 -3.931 -11.182 0.865 1.00 42.02 C ATOM 571 O ARG A 36 -4.421 -10.175 0.356 1.00 52.14 O ATOM 572 CB ARG A 36 -3.127 -13.065 -0.573 1.00 12.05 C ATOM 573 CG ARG A 36 -1.965 -13.791 -1.230 1.00 40.45 C ATOM 574 CD ARG A 36 -2.358 -15.194 -1.664 1.00 30.33 C ATOM 575 NE ARG A 36 -3.476 -15.184 -2.603 1.00 60.14 N ATOM 576 CZ ARG A 36 -4.073 -16.285 -3.048 1.00 4.33 C ATOM 577 NH1 ARG A 36 -3.661 -17.477 -2.639 1.00 44.14 N ATOM 578 NH2 ARG A 36 -5.084 -16.194 -3.902 1.00 1.12 N ATOM 0 H ARG A 36 -1.503 -13.231 1.271 1.00 22.14 H new ATOM 0 HA ARG A 36 -2.210 -11.128 -0.402 1.00 64.15 H new ATOM 0 HB2 ARG A 36 -3.662 -13.762 0.072 1.00 12.05 H new ATOM 0 HB3 ARG A 36 -3.827 -12.744 -1.345 1.00 12.05 H new ATOM 0 HG2 ARG A 36 -1.623 -13.224 -2.096 1.00 40.45 H new ATOM 0 HG3 ARG A 36 -1.128 -13.845 -0.534 1.00 40.45 H new ATOM 0 HD2 ARG A 36 -1.501 -15.684 -2.126 1.00 30.33 H new ATOM 0 HD3 ARG A 36 -2.627 -15.783 -0.787 1.00 30.33 H new ATOM 0 HE ARG A 36 -3.818 -14.282 -2.936 1.00 60.14 H new ATOM 0 HH11 ARG A 36 -2.885 -17.550 -1.982 1.00 44.14 H new ATOM 0 HH12 ARG A 36 -4.121 -18.321 -2.982 1.00 44.14 H new ATOM 0 HH21 ARG A 36 -5.404 -15.278 -4.218 1.00 1.12 H new ATOM 0 HH22 ARG A 36 -5.541 -17.040 -4.243 1.00 1.12 H new ATOM 592 N GLU A 37 -4.422 -11.752 1.960 1.00 31.55 N ATOM 593 CA GLU A 37 -5.594 -11.214 2.642 1.00 64.15 C ATOM 594 C GLU A 37 -5.342 -9.783 3.107 1.00 14.23 C ATOM 595 O GLU A 37 -6.247 -8.948 3.098 1.00 40.13 O ATOM 596 CB GLU A 37 -5.965 -12.094 3.837 1.00 1.54 C ATOM 597 CG GLU A 37 -6.606 -13.414 3.446 1.00 60.31 C ATOM 598 CD GLU A 37 -8.034 -13.249 2.964 1.00 32.30 C ATOM 599 OE1 GLU A 37 -8.908 -12.931 3.798 1.00 61.02 O ATOM 600 OE2 GLU A 37 -8.278 -13.439 1.754 1.00 15.42 O ATOM 0 H GLU A 37 -4.027 -12.586 2.394 1.00 31.55 H new ATOM 0 HA GLU A 37 -6.424 -11.207 1.935 1.00 64.15 H new ATOM 0 HB2 GLU A 37 -5.067 -12.295 4.422 1.00 1.54 H new ATOM 0 HB3 GLU A 37 -6.650 -11.545 4.483 1.00 1.54 H new ATOM 0 HG2 GLU A 37 -6.013 -13.883 2.661 1.00 60.31 H new ATOM 0 HG3 GLU A 37 -6.591 -14.088 4.302 1.00 60.31 H new ATOM 607 N ARG A 38 -4.108 -9.508 3.515 1.00 3.31 N ATOM 608 CA ARG A 38 -3.737 -8.179 3.986 1.00 11.24 C ATOM 609 C ARG A 38 -3.910 -7.142 2.881 1.00 55.25 C ATOM 610 O ARG A 38 -4.364 -6.025 3.130 1.00 71.53 O ATOM 611 CB ARG A 38 -2.290 -8.175 4.481 1.00 24.22 C ATOM 612 CG ARG A 38 -2.008 -7.113 5.532 1.00 64.54 C ATOM 613 CD ARG A 38 -1.811 -5.744 4.901 1.00 41.04 C ATOM 614 NE ARG A 38 -0.996 -4.868 5.738 1.00 43.35 N ATOM 615 CZ ARG A 38 -0.599 -3.656 5.365 1.00 51.12 C ATOM 616 NH1 ARG A 38 -0.941 -3.179 4.176 1.00 74.20 N ATOM 617 NH2 ARG A 38 0.141 -2.918 6.182 1.00 22.14 N ATOM 0 H ARG A 38 -3.348 -10.188 3.529 1.00 3.31 H new ATOM 0 HA ARG A 38 -4.397 -7.917 4.813 1.00 11.24 H new ATOM 0 HB2 ARG A 38 -2.054 -9.155 4.895 1.00 24.22 H new ATOM 0 HB3 ARG A 38 -1.625 -8.019 3.632 1.00 24.22 H new ATOM 0 HG2 ARG A 38 -2.835 -7.073 6.241 1.00 64.54 H new ATOM 0 HG3 ARG A 38 -1.117 -7.386 6.097 1.00 64.54 H new ATOM 0 HD2 ARG A 38 -1.336 -5.859 3.927 1.00 41.04 H new ATOM 0 HD3 ARG A 38 -2.783 -5.281 4.730 1.00 41.04 H new ATOM 0 HE ARG A 38 -0.716 -5.205 6.659 1.00 43.35 H new ATOM 0 HH11 ARG A 38 -1.510 -3.743 3.545 1.00 74.20 H new ATOM 0 HH12 ARG A 38 -0.635 -2.248 3.893 1.00 74.20 H new ATOM 0 HH21 ARG A 38 0.406 -3.281 7.098 1.00 22.14 H new ATOM 0 HH22 ARG A 38 0.445 -1.988 5.894 1.00 22.14 H new ATOM 631 N GLU A 39 -3.545 -7.520 1.659 1.00 15.34 N ATOM 632 CA GLU A 39 -3.660 -6.621 0.516 1.00 23.44 C ATOM 633 C GLU A 39 -5.096 -6.134 0.349 1.00 10.21 C ATOM 634 O GLU A 39 -5.337 -4.955 0.092 1.00 61.24 O ATOM 635 CB GLU A 39 -3.196 -7.324 -0.761 1.00 70.22 C ATOM 636 CG GLU A 39 -1.728 -7.715 -0.742 1.00 43.24 C ATOM 637 CD GLU A 39 -1.187 -8.019 -2.126 1.00 73.21 C ATOM 638 OE1 GLU A 39 -1.900 -7.743 -3.114 1.00 65.44 O ATOM 639 OE2 GLU A 39 -0.053 -8.533 -2.221 1.00 13.00 O ATOM 0 H GLU A 39 -3.168 -8.441 1.436 1.00 15.34 H new ATOM 0 HA GLU A 39 -3.021 -5.757 0.699 1.00 23.44 H new ATOM 0 HB2 GLU A 39 -3.800 -8.219 -0.913 1.00 70.22 H new ATOM 0 HB3 GLU A 39 -3.378 -6.669 -1.613 1.00 70.22 H new ATOM 0 HG2 GLU A 39 -1.146 -6.907 -0.298 1.00 43.24 H new ATOM 0 HG3 GLU A 39 -1.597 -8.589 -0.105 1.00 43.24 H new