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 24:sc= 0.436 USER MOD Single : A 7 TYR OH : rot 180:sc=-0.00215 USER MOD Single : A 15 GLN : amide:sc= -0.711 K(o=-0.71,f=-2.6) USER MOD Single : A 19 HIS : no HD1:sc= -0.177 X(o=-0.18,f=-0.061) USER MOD Single : A 24 GLN : amide:sc= -0.525 K(o=-0.52,f=-5.3!) USER MOD Single : A 28 GLN : amide:sc= -0.297 X(o=-0.3,f=0) USER MOD Single : A 29 GLN : amide:sc= -0.0301 K(o=-0.03,f=-0.65) USER MOD Single : A 33 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00403) USER MOD ----------------------------------------------------------------- ATOM 57 N THR A 5 6.001 -7.601 4.478 1.00 34.33 N ATOM 58 CA THR A 5 6.836 -7.706 5.668 1.00 44.44 C ATOM 59 C THR A 5 6.297 -8.760 6.628 1.00 44.32 C ATOM 60 O THR A 5 7.046 -9.331 7.419 1.00 21.53 O ATOM 61 CB THR A 5 6.934 -6.357 6.406 1.00 71.12 C ATOM 62 OG1 THR A 5 6.919 -5.280 5.462 1.00 0.04 O ATOM 63 CG2 THR A 5 8.203 -6.288 7.242 1.00 70.32 C ATOM 0 HA THR A 5 7.830 -8.001 5.331 1.00 44.44 H new ATOM 0 HB THR A 5 6.075 -6.269 7.071 1.00 71.12 H new ATOM 0 HG1 THR A 5 6.480 -5.574 4.637 1.00 0.04 H new ATOM 0 HG21 THR A 5 8.250 -5.327 7.753 1.00 70.32 H new ATOM 0 HG22 THR A 5 8.197 -7.091 7.979 1.00 70.32 H new ATOM 0 HG23 THR A 5 9.072 -6.397 6.593 1.00 70.32 H new ATOM 71 N GLU A 6 4.994 -9.012 6.551 1.00 24.34 N ATOM 72 CA GLU A 6 4.356 -9.999 7.415 1.00 3.31 C ATOM 73 C GLU A 6 4.517 -11.405 6.846 1.00 61.41 C ATOM 74 O GLU A 6 4.753 -12.362 7.584 1.00 34.31 O ATOM 75 CB GLU A 6 2.871 -9.673 7.588 1.00 62.32 C ATOM 76 CG GLU A 6 2.608 -8.521 8.542 1.00 14.31 C ATOM 77 CD GLU A 6 2.627 -8.951 9.996 1.00 13.10 C ATOM 78 OE1 GLU A 6 2.004 -9.984 10.318 1.00 73.01 O ATOM 79 OE2 GLU A 6 3.266 -8.254 10.812 1.00 54.20 O ATOM 0 H GLU A 6 4.360 -8.547 5.901 1.00 24.34 H new ATOM 0 HA GLU A 6 4.844 -9.962 8.389 1.00 3.31 H new ATOM 0 HB2 GLU A 6 2.445 -9.432 6.614 1.00 62.32 H new ATOM 0 HB3 GLU A 6 2.353 -10.560 7.952 1.00 62.32 H new ATOM 0 HG2 GLU A 6 3.359 -7.747 8.386 1.00 14.31 H new ATOM 0 HG3 GLU A 6 1.640 -8.077 8.311 1.00 14.31 H new ATOM 86 N TYR A 7 4.388 -11.523 5.529 1.00 13.51 N ATOM 87 CA TYR A 7 4.515 -12.812 4.860 1.00 4.13 C ATOM 88 C TYR A 7 5.943 -13.340 4.964 1.00 32.41 C ATOM 89 O TYR A 7 6.172 -14.450 5.445 1.00 15.42 O ATOM 90 CB TYR A 7 4.111 -12.690 3.390 1.00 14.23 C ATOM 91 CG TYR A 7 4.199 -13.992 2.628 1.00 75.52 C ATOM 92 CD1 TYR A 7 3.464 -15.103 3.024 1.00 61.30 C ATOM 93 CD2 TYR A 7 5.016 -14.112 1.510 1.00 14.03 C ATOM 94 CE1 TYR A 7 3.542 -16.296 2.331 1.00 42.53 C ATOM 95 CE2 TYR A 7 5.099 -15.300 0.810 1.00 52.11 C ATOM 96 CZ TYR A 7 4.361 -16.389 1.224 1.00 14.14 C ATOM 97 OH TYR A 7 4.440 -17.574 0.530 1.00 30.42 O ATOM 0 H TYR A 7 4.195 -10.741 4.903 1.00 13.51 H new ATOM 0 HA TYR A 7 3.848 -13.517 5.355 1.00 4.13 H new ATOM 0 HB2 TYR A 7 3.090 -12.314 3.333 1.00 14.23 H new ATOM 0 HB3 TYR A 7 4.750 -11.952 2.906 1.00 14.23 H new ATOM 0 HD1 TYR A 7 2.821 -15.033 3.889 1.00 61.30 H new ATOM 0 HD2 TYR A 7 5.596 -13.262 1.183 1.00 14.03 H new ATOM 0 HE1 TYR A 7 2.966 -17.150 2.654 1.00 42.53 H new ATOM 0 HE2 TYR A 7 5.739 -15.376 -0.057 1.00 52.11 H new ATOM 0 HH TYR A 7 5.059 -17.472 -0.223 1.00 30.42 H new ATOM 107 N GLU A 8 6.899 -12.537 4.509 1.00 1.44 N ATOM 108 CA GLU A 8 8.305 -12.923 4.551 1.00 75.03 C ATOM 109 C GLU A 8 8.719 -13.317 5.965 1.00 20.34 C ATOM 110 O GLU A 8 9.392 -14.328 6.168 1.00 51.45 O ATOM 111 CB GLU A 8 9.186 -11.777 4.050 1.00 64.32 C ATOM 112 CG GLU A 8 8.847 -11.319 2.641 1.00 10.15 C ATOM 113 CD GLU A 8 9.543 -12.144 1.576 1.00 54.40 C ATOM 114 OE1 GLU A 8 10.692 -11.806 1.221 1.00 15.13 O ATOM 115 OE2 GLU A 8 8.939 -13.126 1.097 1.00 53.23 O ATOM 0 H GLU A 8 6.726 -11.616 4.107 1.00 1.44 H new ATOM 0 HA GLU A 8 8.438 -13.786 3.899 1.00 75.03 H new ATOM 0 HB2 GLU A 8 9.089 -10.931 4.731 1.00 64.32 H new ATOM 0 HB3 GLU A 8 10.229 -12.092 4.079 1.00 64.32 H new ATOM 0 HG2 GLU A 8 7.769 -11.378 2.494 1.00 10.15 H new ATOM 0 HG3 GLU A 8 9.128 -10.272 2.526 1.00 10.15 H new ATOM 122 N ALA A 9 8.312 -12.512 6.941 1.00 3.30 N ATOM 123 CA ALA A 9 8.640 -12.776 8.337 1.00 75.34 C ATOM 124 C ALA A 9 8.047 -14.104 8.797 1.00 12.42 C ATOM 125 O ALA A 9 8.460 -14.660 9.815 1.00 10.11 O ATOM 126 CB ALA A 9 8.144 -11.640 9.219 1.00 24.23 C ATOM 0 H ALA A 9 7.754 -11.671 6.791 1.00 3.30 H new ATOM 0 HA ALA A 9 9.724 -12.842 8.425 1.00 75.34 H new ATOM 0 HB1 ALA A 9 8.395 -11.850 10.259 1.00 24.23 H new ATOM 0 HB2 ALA A 9 8.618 -10.708 8.912 1.00 24.23 H new ATOM 0 HB3 ALA A 9 7.063 -11.547 9.119 1.00 24.23 H new ATOM 132 N CYS A 10 7.076 -14.606 8.042 1.00 34.34 N ATOM 133 CA CYS A 10 6.424 -15.868 8.373 1.00 4.03 C ATOM 134 C CYS A 10 7.187 -17.047 7.776 1.00 42.11 C ATOM 135 O CYS A 10 7.458 -18.034 8.459 1.00 24.43 O ATOM 136 CB CYS A 10 4.981 -15.870 7.865 1.00 3.11 C ATOM 137 SG CYS A 10 3.907 -17.092 8.683 1.00 34.41 S ATOM 0 H CYS A 10 6.723 -14.158 7.196 1.00 34.34 H new ATOM 0 HA CYS A 10 6.420 -15.972 9.458 1.00 4.03 H new ATOM 0 HB2 CYS A 10 4.556 -14.876 8.006 1.00 3.11 H new ATOM 0 HB3 CYS A 10 4.985 -16.066 6.793 1.00 3.11 H new ATOM 142 N ARG A 11 7.530 -16.935 6.497 1.00 64.42 N ATOM 143 CA ARG A 11 8.261 -17.992 5.807 1.00 51.21 C ATOM 144 C ARG A 11 9.680 -18.119 6.354 1.00 15.34 C ATOM 145 O ARG A 11 10.308 -19.171 6.242 1.00 32.42 O ATOM 146 CB ARG A 11 8.306 -17.712 4.304 1.00 41.14 C ATOM 147 CG ARG A 11 9.250 -16.584 3.922 1.00 4.43 C ATOM 148 CD ARG A 11 9.326 -16.406 2.414 1.00 62.41 C ATOM 149 NE ARG A 11 10.449 -15.561 2.018 1.00 64.22 N ATOM 150 CZ ARG A 11 11.704 -15.992 1.945 1.00 73.42 C ATOM 151 NH1 ARG A 11 11.993 -17.252 2.239 1.00 22.41 N ATOM 152 NH2 ARG A 11 12.671 -15.163 1.576 1.00 4.32 N ATOM 0 H ARG A 11 7.314 -16.124 5.918 1.00 64.42 H new ATOM 0 HA ARG A 11 7.738 -18.933 5.980 1.00 51.21 H new ATOM 0 HB2 ARG A 11 8.609 -18.620 3.783 1.00 41.14 H new ATOM 0 HB3 ARG A 11 7.302 -17.466 3.959 1.00 41.14 H new ATOM 0 HG2 ARG A 11 8.913 -15.655 4.382 1.00 4.43 H new ATOM 0 HG3 ARG A 11 10.245 -16.792 4.315 1.00 4.43 H new ATOM 0 HD2 ARG A 11 9.422 -17.382 1.938 1.00 62.41 H new ATOM 0 HD3 ARG A 11 8.396 -15.965 2.054 1.00 62.41 H new ATOM 0 HE ARG A 11 10.260 -14.586 1.785 1.00 64.22 H new ATOM 0 HH11 ARG A 11 11.251 -17.893 2.522 1.00 22.41 H new ATOM 0 HH12 ARG A 11 12.957 -17.581 2.182 1.00 22.41 H new ATOM 0 HH21 ARG A 11 12.452 -14.193 1.348 1.00 4.32 H new ATOM 0 HH22 ARG A 11 13.634 -15.495 1.520 1.00 4.32 H new ATOM 166 N VAL A 12 10.179 -17.038 6.947 1.00 74.33 N ATOM 167 CA VAL A 12 11.522 -17.028 7.512 1.00 25.51 C ATOM 168 C VAL A 12 11.522 -17.562 8.940 1.00 13.34 C ATOM 169 O VAL A 12 12.416 -18.309 9.335 1.00 25.41 O ATOM 170 CB VAL A 12 12.124 -15.610 7.506 1.00 72.55 C ATOM 171 CG1 VAL A 12 13.502 -15.612 8.150 1.00 53.41 C ATOM 172 CG2 VAL A 12 12.190 -15.067 6.086 1.00 23.03 C ATOM 0 H VAL A 12 9.672 -16.158 7.048 1.00 74.33 H new ATOM 0 HA VAL A 12 12.133 -17.677 6.885 1.00 25.51 H new ATOM 0 HB VAL A 12 11.478 -14.956 8.091 1.00 72.55 H new ATOM 0 HG11 VAL A 12 13.911 -14.602 8.137 1.00 53.41 H new ATOM 0 HG12 VAL A 12 13.421 -15.957 9.181 1.00 53.41 H new ATOM 0 HG13 VAL A 12 14.162 -16.278 7.595 1.00 53.41 H new ATOM 0 HG21 VAL A 12 12.618 -14.064 6.099 1.00 23.03 H new ATOM 0 HG22 VAL A 12 12.814 -15.720 5.476 1.00 23.03 H new ATOM 0 HG23 VAL A 12 11.186 -15.027 5.665 1.00 23.03 H new ATOM 182 N ARG A 13 10.511 -17.172 9.711 1.00 61.52 N ATOM 183 CA ARG A 13 10.394 -17.611 11.096 1.00 11.23 C ATOM 184 C ARG A 13 9.886 -19.048 11.171 1.00 54.42 C ATOM 185 O ARG A 13 10.248 -19.800 12.076 1.00 11.41 O ATOM 186 CB ARG A 13 9.452 -16.685 11.869 1.00 44.24 C ATOM 187 CG ARG A 13 7.982 -16.918 11.562 1.00 21.14 C ATOM 188 CD ARG A 13 7.105 -15.848 12.193 1.00 30.04 C ATOM 189 NE ARG A 13 5.702 -15.997 11.815 1.00 44.53 N ATOM 190 CZ ARG A 13 4.876 -16.867 12.383 1.00 32.14 C ATOM 191 NH1 ARG A 13 5.309 -17.662 13.352 1.00 61.42 N ATOM 192 NH2 ARG A 13 3.613 -16.943 11.984 1.00 73.00 N ATOM 0 H ARG A 13 9.762 -16.553 9.400 1.00 61.52 H new ATOM 0 HA ARG A 13 11.385 -17.571 11.548 1.00 11.23 H new ATOM 0 HB2 ARG A 13 9.617 -16.822 12.938 1.00 44.24 H new ATOM 0 HB3 ARG A 13 9.703 -15.650 11.638 1.00 44.24 H new ATOM 0 HG2 ARG A 13 7.831 -16.924 10.483 1.00 21.14 H new ATOM 0 HG3 ARG A 13 7.683 -17.899 11.931 1.00 21.14 H new ATOM 0 HD2 ARG A 13 7.195 -15.899 13.278 1.00 30.04 H new ATOM 0 HD3 ARG A 13 7.460 -14.863 11.889 1.00 30.04 H new ATOM 0 HE ARG A 13 5.337 -15.399 11.073 1.00 44.53 H new ATOM 0 HH11 ARG A 13 6.279 -17.606 13.663 1.00 61.42 H new ATOM 0 HH12 ARG A 13 4.672 -18.330 13.787 1.00 61.42 H new ATOM 0 HH21 ARG A 13 3.276 -16.332 11.240 1.00 73.00 H new ATOM 0 HH22 ARG A 13 2.979 -17.612 12.421 1.00 73.00 H new ATOM 206 N CYS A 14 9.044 -19.422 10.213 1.00 33.24 N ATOM 207 CA CYS A 14 8.484 -20.768 10.170 1.00 41.31 C ATOM 208 C CYS A 14 9.527 -21.776 9.696 1.00 3.32 C ATOM 209 O CYS A 14 9.768 -22.789 10.352 1.00 1.54 O ATOM 210 CB CYS A 14 7.265 -20.806 9.246 1.00 63.21 C ATOM 211 SG CYS A 14 6.505 -22.454 9.087 1.00 54.33 S ATOM 0 H CYS A 14 8.735 -18.812 9.456 1.00 33.24 H new ATOM 0 HA CYS A 14 8.175 -21.039 11.180 1.00 41.31 H new ATOM 0 HB2 CYS A 14 6.517 -20.107 9.620 1.00 63.21 H new ATOM 0 HB3 CYS A 14 7.561 -20.457 8.257 1.00 63.21 H new ATOM 216 N GLN A 15 10.142 -21.489 8.553 1.00 25.33 N ATOM 217 CA GLN A 15 11.159 -22.371 7.992 1.00 42.11 C ATOM 218 C GLN A 15 12.248 -22.668 9.017 1.00 21.44 C ATOM 219 O GLN A 15 12.877 -23.726 8.982 1.00 72.34 O ATOM 220 CB GLN A 15 11.777 -21.741 6.743 1.00 42.25 C ATOM 221 CG GLN A 15 12.726 -20.593 7.046 1.00 4.11 C ATOM 222 CD GLN A 15 14.181 -21.020 7.037 1.00 32.44 C ATOM 223 OE1 GLN A 15 14.490 -22.211 7.088 1.00 21.20 O ATOM 224 NE2 GLN A 15 15.083 -20.049 6.973 1.00 44.41 N ATOM 0 H GLN A 15 9.954 -20.654 7.998 1.00 25.33 H new ATOM 0 HA GLN A 15 10.678 -23.310 7.718 1.00 42.11 H new ATOM 0 HB2 GLN A 15 12.315 -22.509 6.187 1.00 42.25 H new ATOM 0 HB3 GLN A 15 10.978 -21.380 6.095 1.00 42.25 H new ATOM 0 HG2 GLN A 15 12.579 -19.802 6.311 1.00 4.11 H new ATOM 0 HG3 GLN A 15 12.481 -20.172 8.021 1.00 4.11 H new ATOM 0 HE21 GLN A 15 14.782 -19.075 6.932 1.00 44.41 H new ATOM 0 HE22 GLN A 15 16.077 -20.276 6.965 1.00 44.41 H new ATOM 233 N VAL A 16 12.467 -21.728 9.931 1.00 14.01 N ATOM 234 CA VAL A 16 13.479 -21.890 10.968 1.00 43.45 C ATOM 235 C VAL A 16 12.893 -22.548 12.211 1.00 32.30 C ATOM 236 O VAL A 16 13.608 -23.181 12.987 1.00 64.34 O ATOM 237 CB VAL A 16 14.100 -20.536 11.361 1.00 24.33 C ATOM 238 CG1 VAL A 16 15.129 -20.722 12.467 1.00 52.14 C ATOM 239 CG2 VAL A 16 14.725 -19.864 10.148 1.00 10.11 C ATOM 0 H VAL A 16 11.957 -20.846 9.974 1.00 14.01 H new ATOM 0 HA VAL A 16 14.256 -22.532 10.554 1.00 43.45 H new ATOM 0 HB VAL A 16 13.308 -19.889 11.738 1.00 24.33 H new ATOM 0 HG11 VAL A 16 15.557 -19.755 12.732 1.00 52.14 H new ATOM 0 HG12 VAL A 16 14.647 -21.158 13.342 1.00 52.14 H new ATOM 0 HG13 VAL A 16 15.920 -21.386 12.120 1.00 52.14 H new ATOM 0 HG21 VAL A 16 15.159 -18.909 10.444 1.00 10.11 H new ATOM 0 HG22 VAL A 16 15.505 -20.505 9.738 1.00 10.11 H new ATOM 0 HG23 VAL A 16 13.959 -19.695 9.391 1.00 10.11 H new ATOM 249 N ALA A 17 11.585 -22.395 12.394 1.00 24.12 N ATOM 250 CA ALA A 17 10.902 -22.977 13.542 1.00 34.33 C ATOM 251 C ALA A 17 10.981 -24.500 13.514 1.00 14.13 C ATOM 252 O ALA A 17 11.507 -25.120 14.438 1.00 44.44 O ATOM 253 CB ALA A 17 9.450 -22.523 13.578 1.00 10.32 C ATOM 0 H ALA A 17 10.978 -21.873 11.762 1.00 24.12 H new ATOM 0 HA ALA A 17 11.403 -22.630 14.446 1.00 34.33 H new ATOM 0 HB1 ALA A 17 8.952 -22.965 14.441 1.00 10.32 H new ATOM 0 HB2 ALA A 17 9.410 -21.436 13.654 1.00 10.32 H new ATOM 0 HB3 ALA A 17 8.946 -22.842 12.665 1.00 10.32 H new ATOM 259 N GLU A 18 10.453 -25.096 12.450 1.00 51.14 N ATOM 260 CA GLU A 18 10.463 -26.547 12.304 1.00 42.33 C ATOM 261 C GLU A 18 11.524 -26.985 11.298 1.00 2.13 C ATOM 262 O GLU A 18 12.275 -27.930 11.543 1.00 73.10 O ATOM 263 CB GLU A 18 9.087 -27.047 11.860 1.00 51.42 C ATOM 264 CG GLU A 18 8.780 -28.465 12.311 1.00 52.33 C ATOM 265 CD GLU A 18 9.965 -29.397 12.151 1.00 72.35 C ATOM 266 OE1 GLU A 18 10.094 -30.012 11.071 1.00 54.32 O ATOM 267 OE2 GLU A 18 10.763 -29.513 13.104 1.00 54.00 O ATOM 0 H GLU A 18 10.013 -24.597 11.677 1.00 51.14 H new ATOM 0 HA GLU A 18 10.704 -26.982 13.274 1.00 42.33 H new ATOM 0 HB2 GLU A 18 8.322 -26.376 12.252 1.00 51.42 H new ATOM 0 HB3 GLU A 18 9.026 -26.999 10.773 1.00 51.42 H new ATOM 0 HG2 GLU A 18 8.472 -28.451 13.356 1.00 52.33 H new ATOM 0 HG3 GLU A 18 7.938 -28.851 11.736 1.00 52.33 H new ATOM 274 N HIS A 19 11.580 -26.291 10.166 1.00 61.44 N ATOM 275 CA HIS A 19 12.549 -26.608 9.122 1.00 32.22 C ATOM 276 C HIS A 19 12.305 -28.006 8.561 1.00 3.10 C ATOM 277 O HIS A 19 13.246 -28.760 8.316 1.00 10.12 O ATOM 278 CB HIS A 19 13.972 -26.507 9.671 1.00 64.22 C ATOM 279 CG HIS A 19 14.986 -26.120 8.639 1.00 40.25 C ATOM 280 ND1 HIS A 19 16.344 -26.132 8.876 1.00 43.31 N ATOM 281 CD2 HIS A 19 14.833 -25.709 7.358 1.00 60.52 C ATOM 282 CE1 HIS A 19 16.983 -25.744 7.786 1.00 12.34 C ATOM 283 NE2 HIS A 19 16.089 -25.482 6.850 1.00 34.03 N ATOM 0 H HIS A 19 10.966 -25.506 9.948 1.00 61.44 H new ATOM 0 HA HIS A 19 12.427 -25.886 8.315 1.00 32.22 H new ATOM 0 HB2 HIS A 19 13.990 -25.775 10.479 1.00 64.22 H new ATOM 0 HB3 HIS A 19 14.254 -27.467 10.104 1.00 64.22 H new ATOM 0 HD2 HIS A 19 13.898 -25.583 6.833 1.00 60.52 H new ATOM 0 HE1 HIS A 19 18.054 -25.656 7.679 1.00 12.34 H new ATOM 0 HE2 HIS A 19 16.297 -25.163 5.904 1.00 34.03 H new ATOM 291 N GLY A 20 11.035 -28.345 8.360 1.00 23.13 N ATOM 292 CA GLY A 20 10.691 -29.652 7.831 1.00 42.44 C ATOM 293 C GLY A 20 10.107 -29.576 6.434 1.00 44.52 C ATOM 294 O GLY A 20 10.456 -28.688 5.655 1.00 73.11 O ATOM 0 H GLY A 20 10.239 -27.738 8.554 1.00 23.13 H new ATOM 0 HA2 GLY A 20 11.582 -30.280 7.816 1.00 42.44 H new ATOM 0 HA3 GLY A 20 9.973 -30.132 8.496 1.00 42.44 H new ATOM 298 N VAL A 21 9.217 -30.510 6.114 1.00 3.33 N ATOM 299 CA VAL A 21 8.584 -30.545 4.801 1.00 22.35 C ATOM 300 C VAL A 21 7.065 -30.560 4.924 1.00 13.43 C ATOM 301 O VAL A 21 6.364 -29.901 4.156 1.00 64.30 O ATOM 302 CB VAL A 21 9.035 -31.778 3.994 1.00 14.54 C ATOM 303 CG1 VAL A 21 8.433 -31.750 2.598 1.00 73.52 C ATOM 304 CG2 VAL A 21 10.553 -31.845 3.928 1.00 11.24 C ATOM 0 H VAL A 21 8.918 -31.253 6.746 1.00 3.33 H new ATOM 0 HA VAL A 21 8.894 -29.642 4.275 1.00 22.35 H new ATOM 0 HB VAL A 21 8.677 -32.674 4.501 1.00 14.54 H new ATOM 0 HG11 VAL A 21 8.762 -32.628 2.042 1.00 73.52 H new ATOM 0 HG12 VAL A 21 7.345 -31.753 2.671 1.00 73.52 H new ATOM 0 HG13 VAL A 21 8.759 -30.849 2.079 1.00 73.52 H new ATOM 0 HG21 VAL A 21 10.854 -32.722 3.355 1.00 11.24 H new ATOM 0 HG22 VAL A 21 10.936 -30.946 3.445 1.00 11.24 H new ATOM 0 HG23 VAL A 21 10.958 -31.915 4.937 1.00 11.24 H new ATOM 314 N GLU A 22 6.562 -31.314 5.896 1.00 20.34 N ATOM 315 CA GLU A 22 5.124 -31.414 6.119 1.00 4.03 C ATOM 316 C GLU A 22 4.614 -30.221 6.923 1.00 25.43 C ATOM 317 O GLU A 22 3.652 -29.562 6.532 1.00 14.40 O ATOM 318 CB GLU A 22 4.788 -32.716 6.849 1.00 61.31 C ATOM 319 CG GLU A 22 4.760 -33.933 5.940 1.00 74.43 C ATOM 320 CD GLU A 22 3.411 -34.135 5.277 1.00 53.11 C ATOM 321 OE1 GLU A 22 2.382 -33.871 5.934 1.00 21.33 O ATOM 322 OE2 GLU A 22 3.383 -34.556 4.102 1.00 65.03 O ATOM 0 H GLU A 22 7.128 -31.864 6.542 1.00 20.34 H new ATOM 0 HA GLU A 22 4.630 -31.413 5.147 1.00 4.03 H new ATOM 0 HB2 GLU A 22 5.521 -32.880 7.639 1.00 61.31 H new ATOM 0 HB3 GLU A 22 3.817 -32.612 7.332 1.00 61.31 H new ATOM 0 HG2 GLU A 22 5.526 -33.826 5.172 1.00 74.43 H new ATOM 0 HG3 GLU A 22 5.012 -34.821 6.520 1.00 74.43 H new ATOM 329 N ARG A 23 5.267 -29.952 8.049 1.00 0.03 N ATOM 330 CA ARG A 23 4.879 -28.841 8.910 1.00 43.32 C ATOM 331 C ARG A 23 5.100 -27.505 8.206 1.00 71.25 C ATOM 332 O ARG A 23 4.387 -26.534 8.459 1.00 24.44 O ATOM 333 CB ARG A 23 5.674 -28.878 10.216 1.00 24.02 C ATOM 334 CG ARG A 23 5.461 -30.148 11.023 1.00 30.30 C ATOM 335 CD ARG A 23 5.666 -29.905 12.510 1.00 44.10 C ATOM 336 NE ARG A 23 4.839 -30.787 13.328 1.00 20.25 N ATOM 337 CZ ARG A 23 4.822 -30.756 14.656 1.00 1.14 C ATOM 338 NH1 ARG A 23 5.583 -29.891 15.312 1.00 1.42 N ATOM 339 NH2 ARG A 23 4.042 -31.591 15.331 1.00 62.00 N ATOM 0 H ARG A 23 6.067 -30.488 8.386 1.00 0.03 H new ATOM 0 HA ARG A 23 3.817 -28.943 9.136 1.00 43.32 H new ATOM 0 HB2 ARG A 23 6.735 -28.776 9.989 1.00 24.02 H new ATOM 0 HB3 ARG A 23 5.395 -28.019 10.826 1.00 24.02 H new ATOM 0 HG2 ARG A 23 4.453 -30.525 10.851 1.00 30.30 H new ATOM 0 HG3 ARG A 23 6.152 -30.918 10.681 1.00 30.30 H new ATOM 0 HD2 ARG A 23 6.716 -30.057 12.761 1.00 44.10 H new ATOM 0 HD3 ARG A 23 5.430 -28.867 12.744 1.00 44.10 H new ATOM 0 HE ARG A 23 4.241 -31.464 12.854 1.00 20.25 H new ATOM 0 HH11 ARG A 23 6.184 -29.247 14.797 1.00 1.42 H new ATOM 0 HH12 ARG A 23 5.568 -29.869 16.332 1.00 1.42 H new ATOM 0 HH21 ARG A 23 3.455 -32.258 14.830 1.00 62.00 H new ATOM 0 HH22 ARG A 23 4.030 -31.566 16.351 1.00 62.00 H new ATOM 353 N GLN A 24 6.091 -27.465 7.321 1.00 2.02 N ATOM 354 CA GLN A 24 6.406 -26.248 6.582 1.00 72.32 C ATOM 355 C GLN A 24 5.429 -26.044 5.429 1.00 71.25 C ATOM 356 O GLN A 24 5.096 -24.912 5.077 1.00 30.23 O ATOM 357 CB GLN A 24 7.838 -26.306 6.048 1.00 22.43 C ATOM 358 CG GLN A 24 8.187 -25.159 5.114 1.00 13.33 C ATOM 359 CD GLN A 24 9.587 -24.624 5.343 1.00 33.44 C ATOM 360 OE1 GLN A 24 9.796 -23.414 5.425 1.00 11.34 O ATOM 361 NE2 GLN A 24 10.555 -25.527 5.448 1.00 3.24 N ATOM 0 H GLN A 24 6.689 -28.261 7.098 1.00 2.02 H new ATOM 0 HA GLN A 24 6.315 -25.404 7.266 1.00 72.32 H new ATOM 0 HB2 GLN A 24 8.531 -26.302 6.889 1.00 22.43 H new ATOM 0 HB3 GLN A 24 7.982 -27.249 5.521 1.00 22.43 H new ATOM 0 HG2 GLN A 24 8.095 -25.496 4.081 1.00 13.33 H new ATOM 0 HG3 GLN A 24 7.467 -24.352 5.251 1.00 13.33 H new ATOM 0 HE21 GLN A 24 10.336 -26.520 5.374 1.00 3.24 H new ATOM 0 HE22 GLN A 24 11.518 -25.227 5.603 1.00 3.24 H new ATOM 370 N ARG A 25 4.974 -27.147 4.843 1.00 14.01 N ATOM 371 CA ARG A 25 4.036 -27.089 3.728 1.00 10.32 C ATOM 372 C ARG A 25 2.728 -26.427 4.152 1.00 33.50 C ATOM 373 O ARG A 25 2.285 -25.455 3.540 1.00 61.53 O ATOM 374 CB ARG A 25 3.759 -28.495 3.193 1.00 42.32 C ATOM 375 CG ARG A 25 2.656 -28.543 2.149 1.00 54.53 C ATOM 376 CD ARG A 25 2.575 -29.909 1.486 1.00 52.33 C ATOM 377 NE ARG A 25 1.698 -30.820 2.216 1.00 72.34 N ATOM 378 CZ ARG A 25 0.374 -30.814 2.103 1.00 22.31 C ATOM 379 NH1 ARG A 25 -0.222 -29.949 1.294 1.00 22.21 N ATOM 380 NH2 ARG A 25 -0.356 -31.675 2.800 1.00 30.33 N ATOM 0 H ARG A 25 5.240 -28.091 5.122 1.00 14.01 H new ATOM 0 HA ARG A 25 4.487 -26.489 2.937 1.00 10.32 H new ATOM 0 HB2 ARG A 25 4.675 -28.897 2.760 1.00 42.32 H new ATOM 0 HB3 ARG A 25 3.488 -29.144 4.025 1.00 42.32 H new ATOM 0 HG2 ARG A 25 1.700 -28.307 2.617 1.00 54.53 H new ATOM 0 HG3 ARG A 25 2.837 -27.780 1.392 1.00 54.53 H new ATOM 0 HD2 ARG A 25 2.211 -29.795 0.465 1.00 52.33 H new ATOM 0 HD3 ARG A 25 3.574 -30.341 1.422 1.00 52.33 H new ATOM 0 HE ARG A 25 2.125 -31.498 2.847 1.00 72.34 H new ATOM 0 HH11 ARG A 25 0.336 -29.286 0.756 1.00 22.21 H new ATOM 0 HH12 ARG A 25 -1.238 -29.947 1.209 1.00 22.21 H new ATOM 0 HH21 ARG A 25 0.099 -32.342 3.423 1.00 30.33 H new ATOM 0 HH22 ARG A 25 -1.372 -31.670 2.713 1.00 30.33 H new ATOM 394 N ARG A 26 2.114 -26.962 5.203 1.00 51.32 N ATOM 395 CA ARG A 26 0.856 -26.425 5.707 1.00 12.22 C ATOM 396 C ARG A 26 1.060 -25.040 6.315 1.00 63.13 C ATOM 397 O ARG A 26 0.160 -24.200 6.290 1.00 62.25 O ATOM 398 CB ARG A 26 0.256 -27.368 6.752 1.00 64.34 C ATOM 399 CG ARG A 26 -1.237 -27.178 6.958 1.00 13.25 C ATOM 400 CD ARG A 26 -1.812 -28.243 7.879 1.00 14.43 C ATOM 401 NE ARG A 26 -3.244 -28.057 8.104 1.00 65.22 N ATOM 402 CZ ARG A 26 -4.027 -28.979 8.652 1.00 70.32 C ATOM 403 NH1 ARG A 26 -3.520 -30.145 9.030 1.00 54.14 N ATOM 404 NH2 ARG A 26 -5.320 -28.736 8.823 1.00 31.23 N ATOM 0 H ARG A 26 2.467 -27.766 5.721 1.00 51.32 H new ATOM 0 HA ARG A 26 0.166 -26.337 4.868 1.00 12.22 H new ATOM 0 HB2 ARG A 26 0.444 -28.398 6.450 1.00 64.34 H new ATOM 0 HB3 ARG A 26 0.768 -27.216 7.702 1.00 64.34 H new ATOM 0 HG2 ARG A 26 -1.424 -26.191 7.380 1.00 13.25 H new ATOM 0 HG3 ARG A 26 -1.746 -27.215 5.995 1.00 13.25 H new ATOM 0 HD2 ARG A 26 -1.638 -29.228 7.447 1.00 14.43 H new ATOM 0 HD3 ARG A 26 -1.288 -28.217 8.835 1.00 14.43 H new ATOM 0 HE ARG A 26 -3.665 -27.171 7.825 1.00 65.22 H new ATOM 0 HH11 ARG A 26 -2.526 -30.335 8.900 1.00 54.14 H new ATOM 0 HH12 ARG A 26 -4.124 -30.851 9.451 1.00 54.14 H new ATOM 0 HH21 ARG A 26 -5.713 -27.841 8.533 1.00 31.23 H new ATOM 0 HH22 ARG A 26 -5.921 -29.445 9.244 1.00 31.23 H new ATOM 418 N CYS A 27 2.250 -24.809 6.861 1.00 55.04 N ATOM 419 CA CYS A 27 2.573 -23.527 7.476 1.00 61.43 C ATOM 420 C CYS A 27 2.747 -22.444 6.416 1.00 51.34 C ATOM 421 O CYS A 27 2.373 -21.290 6.627 1.00 64.33 O ATOM 422 CB CYS A 27 3.848 -23.647 8.312 1.00 24.14 C ATOM 423 SG CYS A 27 4.452 -22.063 8.978 1.00 2.42 S ATOM 0 H CYS A 27 3.006 -25.493 6.890 1.00 55.04 H new ATOM 0 HA CYS A 27 1.745 -23.245 8.126 1.00 61.43 H new ATOM 0 HB2 CYS A 27 3.663 -24.331 9.141 1.00 24.14 H new ATOM 0 HB3 CYS A 27 4.631 -24.093 7.699 1.00 24.14 H new ATOM 428 N GLN A 28 3.316 -22.824 5.276 1.00 32.12 N ATOM 429 CA GLN A 28 3.539 -21.885 4.184 1.00 44.23 C ATOM 430 C GLN A 28 2.215 -21.412 3.592 1.00 23.53 C ATOM 431 O GLN A 28 2.068 -20.245 3.231 1.00 30.32 O ATOM 432 CB GLN A 28 4.396 -22.532 3.094 1.00 3.31 C ATOM 433 CG GLN A 28 5.889 -22.464 3.374 1.00 71.21 C ATOM 434 CD GLN A 28 6.716 -23.137 2.296 1.00 33.20 C ATOM 435 OE1 GLN A 28 7.660 -22.551 1.765 1.00 31.52 O ATOM 436 NE2 GLN A 28 6.365 -24.375 1.966 1.00 13.34 N ATOM 0 H GLN A 28 3.631 -23.775 5.085 1.00 32.12 H new ATOM 0 HA GLN A 28 4.066 -21.019 4.585 1.00 44.23 H new ATOM 0 HB2 GLN A 28 4.102 -23.576 2.984 1.00 3.31 H new ATOM 0 HB3 GLN A 28 4.190 -22.041 2.143 1.00 3.31 H new ATOM 0 HG2 GLN A 28 6.191 -21.420 3.460 1.00 71.21 H new ATOM 0 HG3 GLN A 28 6.097 -22.936 4.334 1.00 71.21 H new ATOM 0 HE21 GLN A 28 5.576 -24.823 2.432 1.00 13.34 H new ATOM 0 HE22 GLN A 28 6.885 -24.878 1.247 1.00 13.34 H new ATOM 445 N GLN A 29 1.256 -22.327 3.496 1.00 31.34 N ATOM 446 CA GLN A 29 -0.056 -22.003 2.948 1.00 64.54 C ATOM 447 C GLN A 29 -0.807 -21.043 3.864 1.00 71.15 C ATOM 448 O GLN A 29 -1.522 -20.156 3.398 1.00 44.54 O ATOM 449 CB GLN A 29 -0.875 -23.279 2.743 1.00 13.33 C ATOM 450 CG GLN A 29 -0.599 -23.974 1.420 1.00 53.11 C ATOM 451 CD GLN A 29 -1.667 -24.988 1.060 1.00 61.14 C ATOM 452 OE1 GLN A 29 -2.860 -24.738 1.232 1.00 73.23 O ATOM 453 NE2 GLN A 29 -1.243 -26.141 0.556 1.00 25.20 N ATOM 0 H GLN A 29 1.363 -23.298 3.790 1.00 31.34 H new ATOM 0 HA GLN A 29 0.091 -21.515 1.984 1.00 64.54 H new ATOM 0 HB2 GLN A 29 -0.664 -23.971 3.558 1.00 13.33 H new ATOM 0 HB3 GLN A 29 -1.935 -23.033 2.800 1.00 13.33 H new ATOM 0 HG2 GLN A 29 -0.531 -23.227 0.629 1.00 53.11 H new ATOM 0 HG3 GLN A 29 0.368 -24.473 1.471 1.00 53.11 H new ATOM 0 HE21 GLN A 29 -0.244 -26.306 0.430 1.00 25.20 H new ATOM 0 HE22 GLN A 29 -1.916 -26.861 0.294 1.00 25.20 H new ATOM 462 N VAL A 30 -0.641 -21.227 5.170 1.00 52.14 N ATOM 463 CA VAL A 30 -1.303 -20.376 6.151 1.00 32.45 C ATOM 464 C VAL A 30 -0.835 -18.930 6.031 1.00 72.55 C ATOM 465 O VAL A 30 -1.647 -18.009 5.939 1.00 30.11 O ATOM 466 CB VAL A 30 -1.044 -20.870 7.587 1.00 1.03 C ATOM 467 CG1 VAL A 30 -1.729 -19.961 8.596 1.00 31.24 C ATOM 468 CG2 VAL A 30 -1.512 -22.308 7.748 1.00 33.34 C ATOM 0 H VAL A 30 -0.054 -21.957 5.573 1.00 52.14 H new ATOM 0 HA VAL A 30 -2.372 -20.427 5.943 1.00 32.45 H new ATOM 0 HB VAL A 30 0.029 -20.838 7.776 1.00 1.03 H new ATOM 0 HG11 VAL A 30 -1.535 -20.326 9.605 1.00 31.24 H new ATOM 0 HG12 VAL A 30 -1.340 -18.948 8.495 1.00 31.24 H new ATOM 0 HG13 VAL A 30 -2.803 -19.957 8.412 1.00 31.24 H new ATOM 0 HG21 VAL A 30 -1.321 -22.641 8.768 1.00 33.34 H new ATOM 0 HG22 VAL A 30 -2.580 -22.368 7.540 1.00 33.34 H new ATOM 0 HG23 VAL A 30 -0.970 -22.947 7.051 1.00 33.34 H new ATOM 478 N CYS A 31 0.480 -18.738 6.030 1.00 34.02 N ATOM 479 CA CYS A 31 1.058 -17.404 5.920 1.00 33.24 C ATOM 480 C CYS A 31 0.564 -16.699 4.660 1.00 21.51 C ATOM 481 O CYS A 31 0.355 -15.487 4.657 1.00 34.02 O ATOM 482 CB CYS A 31 2.585 -17.487 5.907 1.00 63.25 C ATOM 483 SG CYS A 31 3.293 -18.410 7.309 1.00 14.42 S ATOM 0 H CYS A 31 1.166 -19.490 6.104 1.00 34.02 H new ATOM 0 HA CYS A 31 0.740 -16.825 6.787 1.00 33.24 H new ATOM 0 HB2 CYS A 31 2.904 -17.958 4.978 1.00 63.25 H new ATOM 0 HB3 CYS A 31 2.993 -16.476 5.908 1.00 63.25 H new ATOM 488 N GLU A 32 0.381 -17.469 3.592 1.00 73.13 N ATOM 489 CA GLU A 32 -0.088 -16.918 2.326 1.00 65.05 C ATOM 490 C GLU A 32 -1.517 -16.400 2.453 1.00 33.11 C ATOM 491 O GLU A 32 -1.818 -15.270 2.067 1.00 64.32 O ATOM 492 CB GLU A 32 -0.014 -17.978 1.224 1.00 2.32 C ATOM 493 CG GLU A 32 1.326 -18.019 0.508 1.00 31.44 C ATOM 494 CD GLU A 32 1.311 -18.930 -0.704 1.00 44.11 C ATOM 495 OE1 GLU A 32 1.600 -20.134 -0.546 1.00 32.42 O ATOM 496 OE2 GLU A 32 1.011 -18.437 -1.812 1.00 20.03 O ATOM 0 H GLU A 32 0.550 -18.475 3.578 1.00 73.13 H new ATOM 0 HA GLU A 32 0.560 -16.083 2.061 1.00 65.05 H new ATOM 0 HB2 GLU A 32 -0.214 -18.957 1.659 1.00 2.32 H new ATOM 0 HB3 GLU A 32 -0.801 -17.787 0.494 1.00 2.32 H new ATOM 0 HG2 GLU A 32 1.599 -17.011 0.197 1.00 31.44 H new ATOM 0 HG3 GLU A 32 2.095 -18.357 1.203 1.00 31.44 H new ATOM 503 N LYS A 33 -2.396 -17.235 2.997 1.00 12.35 N ATOM 504 CA LYS A 33 -3.795 -16.863 3.178 1.00 64.43 C ATOM 505 C LYS A 33 -3.916 -15.572 3.981 1.00 65.31 C ATOM 506 O LYS A 33 -4.674 -14.673 3.617 1.00 4.15 O ATOM 507 CB LYS A 33 -4.556 -17.988 3.883 1.00 64.41 C ATOM 508 CG LYS A 33 -4.645 -19.267 3.067 1.00 5.24 C ATOM 509 CD LYS A 33 -5.937 -20.017 3.345 1.00 3.52 C ATOM 510 CE LYS A 33 -5.912 -20.682 4.713 1.00 52.42 C ATOM 511 NZ LYS A 33 -5.088 -21.922 4.712 1.00 50.12 N ATOM 0 H LYS A 33 -2.164 -18.174 3.320 1.00 12.35 H new ATOM 0 HA LYS A 33 -4.231 -16.699 2.193 1.00 64.43 H new ATOM 0 HB2 LYS A 33 -4.068 -18.206 4.833 1.00 64.41 H new ATOM 0 HB3 LYS A 33 -5.564 -17.644 4.115 1.00 64.41 H new ATOM 0 HG2 LYS A 33 -4.584 -19.027 2.005 1.00 5.24 H new ATOM 0 HG3 LYS A 33 -3.794 -19.908 3.299 1.00 5.24 H new ATOM 0 HD2 LYS A 33 -6.779 -19.327 3.290 1.00 3.52 H new ATOM 0 HD3 LYS A 33 -6.093 -20.772 2.575 1.00 3.52 H new ATOM 0 HE2 LYS A 33 -5.515 -19.983 5.449 1.00 52.42 H new ATOM 0 HE3 LYS A 33 -6.930 -20.923 5.018 1.00 52.42 H new ATOM 0 HZ1 LYS A 33 -5.124 -22.363 5.653 1.00 50.12 H new ATOM 0 HZ2 LYS A 33 -5.461 -22.586 4.004 1.00 50.12 H new ATOM 0 HZ3 LYS A 33 -4.103 -21.684 4.479 1.00 50.12 H new ATOM 525 N ARG A 34 -3.163 -15.487 5.073 1.00 61.40 N ATOM 526 CA ARG A 34 -3.186 -14.306 5.927 1.00 71.01 C ATOM 527 C ARG A 34 -2.604 -13.098 5.199 1.00 0.32 C ATOM 528 O ARG A 34 -2.892 -11.952 5.547 1.00 53.20 O ATOM 529 CB ARG A 34 -2.402 -14.566 7.215 1.00 50.25 C ATOM 530 CG ARG A 34 -3.182 -15.355 8.254 1.00 43.14 C ATOM 531 CD ARG A 34 -2.632 -15.129 9.653 1.00 5.51 C ATOM 532 NE ARG A 34 -3.316 -15.948 10.650 1.00 71.05 N ATOM 533 CZ ARG A 34 -2.929 -16.040 11.917 1.00 14.40 C ATOM 534 NH1 ARG A 34 -1.869 -15.366 12.340 1.00 11.45 N ATOM 535 NH2 ARG A 34 -3.604 -16.806 12.764 1.00 31.40 N ATOM 0 H ARG A 34 -2.529 -16.222 5.387 1.00 61.40 H new ATOM 0 HA ARG A 34 -4.224 -14.091 6.180 1.00 71.01 H new ATOM 0 HB2 ARG A 34 -1.488 -15.107 6.971 1.00 50.25 H new ATOM 0 HB3 ARG A 34 -2.101 -13.611 7.646 1.00 50.25 H new ATOM 0 HG2 ARG A 34 -4.231 -15.062 8.223 1.00 43.14 H new ATOM 0 HG3 ARG A 34 -3.140 -16.417 8.013 1.00 43.14 H new ATOM 0 HD2 ARG A 34 -1.567 -15.359 9.665 1.00 5.51 H new ATOM 0 HD3 ARG A 34 -2.734 -14.076 9.917 1.00 5.51 H new ATOM 0 HE ARG A 34 -4.136 -16.479 10.357 1.00 71.05 H new ATOM 0 HH11 ARG A 34 -1.348 -14.775 11.692 1.00 11.45 H new ATOM 0 HH12 ARG A 34 -1.574 -15.438 13.314 1.00 11.45 H new ATOM 0 HH21 ARG A 34 -4.421 -17.325 12.442 1.00 31.40 H new ATOM 0 HH22 ARG A 34 -3.306 -16.876 13.737 1.00 31.40 H new ATOM 549 N LEU A 35 -1.783 -13.361 4.189 1.00 72.45 N ATOM 550 CA LEU A 35 -1.160 -12.296 3.411 1.00 5.14 C ATOM 551 C LEU A 35 -2.113 -11.772 2.342 1.00 20.03 C ATOM 552 O LEU A 35 -2.323 -10.565 2.221 1.00 31.05 O ATOM 553 CB LEU A 35 0.129 -12.801 2.759 1.00 13.41 C ATOM 554 CG LEU A 35 0.741 -11.893 1.692 1.00 51.23 C ATOM 555 CD1 LEU A 35 1.271 -10.613 2.319 1.00 14.14 C ATOM 556 CD2 LEU A 35 1.849 -12.621 0.944 1.00 14.51 C ATOM 0 H LEU A 35 -1.533 -14.303 3.889 1.00 72.45 H new ATOM 0 HA LEU A 35 -0.920 -11.477 4.089 1.00 5.14 H new ATOM 0 HB2 LEU A 35 0.871 -12.959 3.542 1.00 13.41 H new ATOM 0 HB3 LEU A 35 -0.072 -13.773 2.309 1.00 13.41 H new ATOM 0 HG LEU A 35 -0.039 -11.627 0.978 1.00 51.23 H new ATOM 0 HD11 LEU A 35 1.703 -9.980 1.544 1.00 14.14 H new ATOM 0 HD12 LEU A 35 0.454 -10.082 2.808 1.00 14.14 H new ATOM 0 HD13 LEU A 35 2.037 -10.858 3.055 1.00 14.14 H new ATOM 0 HD21 LEU A 35 2.273 -11.960 0.188 1.00 14.51 H new ATOM 0 HD22 LEU A 35 2.628 -12.917 1.646 1.00 14.51 H new ATOM 0 HD23 LEU A 35 1.440 -13.508 0.461 1.00 14.51 H new ATOM 568 N ARG A 36 -2.689 -12.688 1.570 1.00 2.22 N ATOM 569 CA ARG A 36 -3.621 -12.318 0.512 1.00 60.21 C ATOM 570 C ARG A 36 -4.828 -11.581 1.084 1.00 54.01 C ATOM 571 O ARG A 36 -5.367 -10.671 0.454 1.00 31.52 O ATOM 572 CB ARG A 36 -4.083 -13.563 -0.248 1.00 20.13 C ATOM 573 CG ARG A 36 -4.695 -14.630 0.646 1.00 50.42 C ATOM 574 CD ARG A 36 -5.021 -15.892 -0.137 1.00 24.23 C ATOM 575 NE ARG A 36 -5.984 -15.641 -1.205 1.00 41.12 N ATOM 576 CZ ARG A 36 -6.348 -16.556 -2.097 1.00 3.21 C ATOM 577 NH1 ARG A 36 -5.831 -17.776 -2.048 1.00 53.01 N ATOM 578 NH2 ARG A 36 -7.230 -16.251 -3.040 1.00 33.03 N ATOM 0 H ARG A 36 -2.527 -13.691 1.658 1.00 2.22 H new ATOM 0 HA ARG A 36 -3.103 -11.651 -0.177 1.00 60.21 H new ATOM 0 HB2 ARG A 36 -4.814 -13.268 -1.001 1.00 20.13 H new ATOM 0 HB3 ARG A 36 -3.233 -13.990 -0.780 1.00 20.13 H new ATOM 0 HG2 ARG A 36 -4.004 -14.870 1.454 1.00 50.42 H new ATOM 0 HG3 ARG A 36 -5.603 -14.242 1.108 1.00 50.42 H new ATOM 0 HD2 ARG A 36 -4.105 -16.300 -0.564 1.00 24.23 H new ATOM 0 HD3 ARG A 36 -5.420 -16.646 0.541 1.00 24.23 H new ATOM 0 HE ARG A 36 -6.400 -14.712 -1.270 1.00 41.12 H new ATOM 0 HH11 ARG A 36 -5.152 -18.014 -1.324 1.00 53.01 H new ATOM 0 HH12 ARG A 36 -6.112 -18.477 -2.734 1.00 53.01 H new ATOM 0 HH21 ARG A 36 -7.629 -15.313 -3.081 1.00 33.03 H new ATOM 0 HH22 ARG A 36 -7.509 -16.954 -3.724 1.00 33.03 H new ATOM 592 N GLU A 37 -5.247 -11.981 2.281 1.00 52.15 N ATOM 593 CA GLU A 37 -6.392 -11.359 2.936 1.00 43.32 C ATOM 594 C GLU A 37 -6.011 -10.002 3.522 1.00 34.24 C ATOM 595 O GLU A 37 -6.816 -9.071 3.532 1.00 13.40 O ATOM 596 CB GLU A 37 -6.933 -12.270 4.039 1.00 15.11 C ATOM 597 CG GLU A 37 -6.006 -12.393 5.237 1.00 74.24 C ATOM 598 CD GLU A 37 -6.575 -13.282 6.326 1.00 53.32 C ATOM 599 OE1 GLU A 37 -7.326 -14.222 5.991 1.00 22.44 O ATOM 600 OE2 GLU A 37 -6.271 -13.037 7.512 1.00 43.34 O ATOM 0 H GLU A 37 -4.811 -12.732 2.816 1.00 52.15 H new ATOM 0 HA GLU A 37 -7.169 -11.207 2.187 1.00 43.32 H new ATOM 0 HB2 GLU A 37 -7.897 -11.887 4.374 1.00 15.11 H new ATOM 0 HB3 GLU A 37 -7.111 -13.262 3.624 1.00 15.11 H new ATOM 0 HG2 GLU A 37 -5.047 -12.794 4.910 1.00 74.24 H new ATOM 0 HG3 GLU A 37 -5.814 -11.401 5.646 1.00 74.24 H new ATOM 607 N ARG A 38 -4.780 -9.900 4.011 1.00 2.30 N ATOM 608 CA ARG A 38 -4.293 -8.659 4.601 1.00 2.32 C ATOM 609 C ARG A 38 -4.081 -7.594 3.529 1.00 4.43 C ATOM 610 O ARG A 38 -4.350 -6.414 3.752 1.00 3.31 O ATOM 611 CB ARG A 38 -2.985 -8.906 5.355 1.00 21.41 C ATOM 612 CG ARG A 38 -3.186 -9.313 6.806 1.00 62.33 C ATOM 613 CD ARG A 38 -3.582 -8.125 7.668 1.00 43.11 C ATOM 614 NE ARG A 38 -3.232 -8.326 9.071 1.00 21.25 N ATOM 615 CZ ARG A 38 -3.139 -7.338 9.955 1.00 60.43 C ATOM 616 NH1 ARG A 38 -3.369 -6.087 9.582 1.00 72.25 N ATOM 617 NH2 ARG A 38 -2.816 -7.601 11.214 1.00 23.45 N ATOM 0 H ARG A 38 -4.102 -10.662 4.010 1.00 2.30 H new ATOM 0 HA ARG A 38 -5.046 -8.300 5.302 1.00 2.32 H new ATOM 0 HB2 ARG A 38 -2.422 -9.686 4.842 1.00 21.41 H new ATOM 0 HB3 ARG A 38 -2.379 -8.000 5.321 1.00 21.41 H new ATOM 0 HG2 ARG A 38 -3.957 -10.081 6.866 1.00 62.33 H new ATOM 0 HG3 ARG A 38 -2.267 -9.754 7.192 1.00 62.33 H new ATOM 0 HD2 ARG A 38 -3.088 -7.227 7.296 1.00 43.11 H new ATOM 0 HD3 ARG A 38 -4.656 -7.957 7.583 1.00 43.11 H new ATOM 0 HE ARG A 38 -3.049 -9.277 9.390 1.00 21.25 H new ATOM 0 HH11 ARG A 38 -3.618 -5.881 8.615 1.00 72.25 H new ATOM 0 HH12 ARG A 38 -3.297 -5.331 10.262 1.00 72.25 H new ATOM 0 HH21 ARG A 38 -2.639 -8.562 11.505 1.00 23.45 H new ATOM 0 HH22 ARG A 38 -2.745 -6.842 11.892 1.00 23.45 H new ATOM 631 N GLU A 39 -3.596 -8.019 2.367 1.00 71.31 N ATOM 632 CA GLU A 39 -3.347 -7.101 1.262 1.00 62.23 C ATOM 633 C GLU A 39 -4.640 -6.781 0.518 1.00 33.11 C ATOM 634 O GLU A 39 -4.806 -5.686 -0.018 1.00 35.15 O ATOM 635 CB GLU A 39 -2.324 -7.699 0.294 1.00 63.13 C ATOM 636 CG GLU A 39 -2.881 -8.823 -0.564 1.00 13.32 C ATOM 637 CD GLU A 39 -1.827 -9.459 -1.449 1.00 74.01 C ATOM 638 OE1 GLU A 39 -1.152 -10.401 -0.983 1.00 51.22 O ATOM 639 OE2 GLU A 39 -1.678 -9.016 -2.607 1.00 4.33 O ATOM 0 H GLU A 39 -3.368 -8.993 2.166 1.00 71.31 H new ATOM 0 HA GLU A 39 -2.948 -6.175 1.676 1.00 62.23 H new ATOM 0 HB2 GLU A 39 -1.947 -6.910 -0.356 1.00 63.13 H new ATOM 0 HB3 GLU A 39 -1.474 -8.075 0.864 1.00 63.13 H new ATOM 0 HG2 GLU A 39 -3.317 -9.586 0.081 1.00 13.32 H new ATOM 0 HG3 GLU A 39 -3.687 -8.434 -1.187 1.00 13.32 H new