USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 281 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 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN :FLIP amide:sc= -0.129 F(o=-0.72,f=-0.13) USER MOD Single : A 25 GLN : amide:sc= -0.344 X(o=-0.34,f=-0.22) USER MOD Single : A 26 GLN : amide:sc= -2.21! X(o=-2.2!,f=-1.8) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.502 X(o=-0.5,f=-0.55) USER MOD ----------------------------------------------------------------- ATOM 57 N PRO A 5 -7.788 2.429 1.879 1.00 0.00 N ATOM 58 CA PRO A 5 -6.553 1.704 1.530 1.00 0.00 C ATOM 59 C PRO A 5 -6.372 0.413 2.307 1.00 0.00 C ATOM 60 O PRO A 5 -6.008 -0.619 1.735 1.00 0.00 O ATOM 61 CB PRO A 5 -5.438 2.682 1.888 1.00 0.00 C ATOM 62 CG PRO A 5 -6.073 4.016 1.828 1.00 0.00 C ATOM 63 CD PRO A 5 -7.498 3.824 2.263 1.00 0.00 C ATOM 0 HA PRO A 5 -6.566 1.403 0.482 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -5.037 2.479 2.881 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -4.606 2.608 1.187 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.559 4.721 2.481 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -6.026 4.424 0.818 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -7.615 3.978 3.336 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -8.168 4.525 1.765 1.00 0.00 H new ATOM 71 N ARG A 6 -6.658 0.453 3.607 1.00 0.00 N ATOM 72 CA ARG A 6 -6.476 -0.720 4.442 1.00 0.00 C ATOM 73 C ARG A 6 -7.521 -1.782 4.148 1.00 0.00 C ATOM 74 O ARG A 6 -7.235 -2.958 4.243 1.00 0.00 O ATOM 75 CB ARG A 6 -6.423 -0.377 5.928 1.00 0.00 C ATOM 76 CG ARG A 6 -5.282 0.564 6.280 1.00 0.00 C ATOM 77 CD ARG A 6 -5.191 0.827 7.771 1.00 0.00 C ATOM 78 NE ARG A 6 -6.405 1.441 8.316 1.00 0.00 N ATOM 79 CZ ARG A 6 -6.438 2.250 9.383 1.00 0.00 C ATOM 80 NH1 ARG A 6 -5.322 2.518 10.062 1.00 0.00 N ATOM 81 NH2 ARG A 6 -7.597 2.752 9.801 1.00 0.00 N ATOM 0 H ARG A 6 -7.012 1.276 4.095 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.502 -1.137 4.186 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.368 0.080 6.224 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.319 -1.297 6.504 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.342 0.138 5.931 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.418 1.509 5.754 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.001 -0.113 8.290 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.340 1.479 7.969 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.289 1.238 7.849 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.436 2.106 9.770 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.355 3.135 10.874 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.460 2.521 9.309 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -7.623 3.368 10.614 1.00 0.00 H new ATOM 95 N ALA A 7 -8.709 -1.361 3.740 1.00 0.00 N ATOM 96 CA ALA A 7 -9.760 -2.299 3.366 1.00 0.00 C ATOM 97 C ALA A 7 -9.349 -3.035 2.108 1.00 0.00 C ATOM 98 O ALA A 7 -9.423 -4.254 2.047 1.00 0.00 O ATOM 99 CB ALA A 7 -11.086 -1.586 3.150 1.00 0.00 C ATOM 0 H ALA A 7 -8.970 -0.378 3.659 1.00 0.00 H new ATOM 0 HA ALA A 7 -9.897 -3.011 4.180 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -11.849 -2.313 2.872 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -11.382 -1.082 4.070 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -10.978 -0.851 2.353 1.00 0.00 H new ATOM 105 N GLU A 8 -8.871 -2.275 1.120 1.00 0.00 N ATOM 106 CA GLU A 8 -8.379 -2.838 -0.141 1.00 0.00 C ATOM 107 C GLU A 8 -7.206 -3.785 0.141 1.00 0.00 C ATOM 108 O GLU A 8 -7.107 -4.875 -0.431 1.00 0.00 O ATOM 109 CB GLU A 8 -7.917 -1.723 -1.078 1.00 0.00 C ATOM 110 CG GLU A 8 -8.985 -0.706 -1.439 1.00 0.00 C ATOM 111 CD GLU A 8 -8.464 0.332 -2.399 1.00 0.00 C ATOM 112 OE1 GLU A 8 -8.575 0.127 -3.634 1.00 0.00 O ATOM 113 OE2 GLU A 8 -7.901 1.351 -1.957 1.00 0.00 O ATOM 0 H GLU A 8 -8.814 -1.258 1.170 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.190 -3.388 -0.618 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -7.081 -1.200 -0.613 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -7.540 -2.173 -1.996 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -9.839 -1.217 -1.884 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.343 -0.217 -0.533 1.00 0.00 H new ATOM 120 N TYR A 9 -6.336 -3.346 1.039 1.00 0.00 N ATOM 121 CA TYR A 9 -5.191 -4.116 1.511 1.00 0.00 C ATOM 122 C TYR A 9 -5.659 -5.453 2.104 1.00 0.00 C ATOM 123 O TYR A 9 -5.123 -6.512 1.769 1.00 0.00 O ATOM 124 CB TYR A 9 -4.434 -3.273 2.559 1.00 0.00 C ATOM 125 CG TYR A 9 -3.308 -3.961 3.295 1.00 0.00 C ATOM 126 CD1 TYR A 9 -2.022 -4.012 2.780 1.00 0.00 C ATOM 127 CD2 TYR A 9 -3.541 -4.544 4.527 1.00 0.00 C ATOM 128 CE1 TYR A 9 -1.003 -4.635 3.481 1.00 0.00 C ATOM 129 CE2 TYR A 9 -2.541 -5.161 5.225 1.00 0.00 C ATOM 130 CZ TYR A 9 -1.274 -5.210 4.709 1.00 0.00 C ATOM 131 OH TYR A 9 -0.275 -5.842 5.426 1.00 0.00 O ATOM 0 H TYR A 9 -6.407 -2.424 1.470 1.00 0.00 H new ATOM 0 HA TYR A 9 -4.521 -4.344 0.682 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.027 -2.394 2.060 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -5.155 -2.917 3.295 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -1.812 -3.561 1.821 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -4.535 -4.511 4.947 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -0.004 -4.671 3.072 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -2.751 -5.610 6.184 1.00 0.00 H new ATOM 0 HH TYR A 9 -0.643 -6.187 6.266 1.00 0.00 H new ATOM 141 N GLU A 10 -6.662 -5.392 2.956 1.00 0.00 N ATOM 142 CA GLU A 10 -7.227 -6.577 3.571 1.00 0.00 C ATOM 143 C GLU A 10 -7.924 -7.471 2.554 1.00 0.00 C ATOM 144 O GLU A 10 -7.777 -8.682 2.615 1.00 0.00 O ATOM 145 CB GLU A 10 -8.153 -6.206 4.723 1.00 0.00 C ATOM 146 CG GLU A 10 -7.420 -5.655 5.937 1.00 0.00 C ATOM 147 CD GLU A 10 -6.550 -6.693 6.610 1.00 0.00 C ATOM 148 OE1 GLU A 10 -5.371 -6.865 6.244 1.00 0.00 O ATOM 149 OE2 GLU A 10 -7.037 -7.358 7.538 1.00 0.00 O ATOM 0 H GLU A 10 -7.109 -4.521 3.242 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.401 -7.157 3.982 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.873 -5.465 4.376 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.721 -7.087 5.021 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.802 -4.811 5.632 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.147 -5.275 6.655 1.00 0.00 H new ATOM 156 N VAL A 11 -8.657 -6.872 1.604 1.00 0.00 N ATOM 157 CA VAL A 11 -9.315 -7.638 0.526 1.00 0.00 C ATOM 158 C VAL A 11 -8.264 -8.425 -0.256 1.00 0.00 C ATOM 159 O VAL A 11 -8.422 -9.622 -0.493 1.00 0.00 O ATOM 160 CB VAL A 11 -10.131 -6.726 -0.455 1.00 0.00 C ATOM 161 CG1 VAL A 11 -10.705 -7.537 -1.617 1.00 0.00 C ATOM 162 CG2 VAL A 11 -11.267 -6.027 0.277 1.00 0.00 C ATOM 0 H VAL A 11 -8.811 -5.865 1.557 1.00 0.00 H new ATOM 0 HA VAL A 11 -10.026 -8.316 0.998 1.00 0.00 H new ATOM 0 HB VAL A 11 -9.443 -5.980 -0.851 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -11.265 -6.877 -2.279 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -9.891 -8.003 -2.172 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -11.368 -8.310 -1.229 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -11.819 -5.400 -0.423 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -11.938 -6.772 0.704 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -10.859 -5.407 1.075 1.00 0.00 H new ATOM 172 N CYS A 12 -7.180 -7.745 -0.588 1.00 0.00 N ATOM 173 CA CYS A 12 -6.026 -8.322 -1.282 1.00 0.00 C ATOM 174 C CYS A 12 -5.539 -9.603 -0.590 1.00 0.00 C ATOM 175 O CYS A 12 -5.250 -10.620 -1.242 1.00 0.00 O ATOM 176 CB CYS A 12 -4.899 -7.272 -1.316 1.00 0.00 C ATOM 177 SG CYS A 12 -3.266 -7.892 -1.839 1.00 0.00 S ATOM 0 H CYS A 12 -7.069 -6.753 -0.381 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.319 -8.593 -2.296 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.196 -6.467 -1.989 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.802 -6.836 -0.322 1.00 0.00 H new ATOM 182 N ARG A 13 -5.504 -9.565 0.721 1.00 0.00 N ATOM 183 CA ARG A 13 -5.040 -10.679 1.515 1.00 0.00 C ATOM 184 C ARG A 13 -6.129 -11.730 1.614 1.00 0.00 C ATOM 185 O ARG A 13 -5.871 -12.919 1.426 1.00 0.00 O ATOM 186 CB ARG A 13 -4.672 -10.187 2.902 1.00 0.00 C ATOM 187 CG ARG A 13 -3.688 -9.038 2.891 1.00 0.00 C ATOM 188 CD ARG A 13 -3.381 -8.562 4.293 1.00 0.00 C ATOM 189 NE ARG A 13 -2.813 -9.624 5.120 1.00 0.00 N ATOM 190 CZ ARG A 13 -3.115 -9.839 6.391 1.00 0.00 C ATOM 191 NH1 ARG A 13 -4.001 -9.060 7.028 1.00 0.00 N ATOM 192 NH2 ARG A 13 -2.522 -10.831 7.025 1.00 0.00 N ATOM 0 H ARG A 13 -5.798 -8.757 1.270 1.00 0.00 H new ATOM 0 HA ARG A 13 -4.164 -11.122 1.042 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.578 -9.874 3.421 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.248 -11.014 3.472 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.766 -9.351 2.401 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.095 -8.213 2.306 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.683 -7.726 4.247 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.294 -8.190 4.758 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.132 -10.247 4.685 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.452 -8.290 6.533 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.224 -9.237 8.007 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.844 -11.416 6.536 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.741 -11.013 8.004 1.00 0.00 H new ATOM 206 N LEU A 14 -7.345 -11.268 1.867 1.00 0.00 N ATOM 207 CA LEU A 14 -8.523 -12.113 2.031 1.00 0.00 C ATOM 208 C LEU A 14 -8.728 -13.021 0.825 1.00 0.00 C ATOM 209 O LEU A 14 -9.027 -14.208 0.982 1.00 0.00 O ATOM 210 CB LEU A 14 -9.764 -11.242 2.236 1.00 0.00 C ATOM 211 CG LEU A 14 -11.074 -11.980 2.494 1.00 0.00 C ATOM 212 CD1 LEU A 14 -11.027 -12.721 3.818 1.00 0.00 C ATOM 213 CD2 LEU A 14 -12.237 -11.018 2.455 1.00 0.00 C ATOM 0 H LEU A 14 -7.546 -10.273 1.967 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.366 -12.742 2.907 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -9.577 -10.573 3.076 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -9.892 -10.616 1.353 1.00 0.00 H new ATOM 0 HG LEU A 14 -11.213 -12.718 1.704 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -11.972 -13.239 3.979 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -10.214 -13.447 3.800 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -10.861 -12.010 4.627 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -13.164 -11.560 2.641 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -12.103 -10.254 3.221 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -12.284 -10.544 1.475 1.00 0.00 H new ATOM 225 N ARG A 15 -8.533 -12.464 -0.375 1.00 0.00 N ATOM 226 CA ARG A 15 -8.668 -13.227 -1.622 1.00 0.00 C ATOM 227 C ARG A 15 -7.769 -14.455 -1.584 1.00 0.00 C ATOM 228 O ARG A 15 -8.186 -15.563 -1.902 1.00 0.00 O ATOM 229 CB ARG A 15 -8.298 -12.378 -2.853 1.00 0.00 C ATOM 230 CG ARG A 15 -9.123 -11.118 -3.038 1.00 0.00 C ATOM 231 CD ARG A 15 -8.844 -10.444 -4.377 1.00 0.00 C ATOM 232 NE ARG A 15 -7.418 -10.123 -4.589 1.00 0.00 N ATOM 233 CZ ARG A 15 -6.951 -9.288 -5.537 1.00 0.00 C ATOM 234 NH1 ARG A 15 -7.797 -8.652 -6.340 1.00 0.00 N ATOM 235 NH2 ARG A 15 -5.636 -9.116 -5.686 1.00 0.00 N ATOM 0 H ARG A 15 -8.280 -11.485 -0.510 1.00 0.00 H new ATOM 0 HA ARG A 15 -9.713 -13.526 -1.707 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -7.247 -12.098 -2.779 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -8.401 -12.996 -3.745 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -10.182 -11.365 -2.970 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -8.906 -10.421 -2.229 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -9.185 -11.096 -5.181 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -9.428 -9.526 -4.442 1.00 0.00 H new ATOM 0 HE ARG A 15 -6.737 -10.566 -3.972 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -8.802 -8.796 -6.239 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.442 -8.020 -7.057 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.984 -9.617 -5.082 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.282 -8.484 -6.404 1.00 0.00 H new ATOM 249 N CYS A 16 -6.565 -14.256 -1.124 1.00 0.00 N ATOM 250 CA CYS A 16 -5.587 -15.309 -1.063 1.00 0.00 C ATOM 251 C CYS A 16 -5.868 -16.262 0.087 1.00 0.00 C ATOM 252 O CYS A 16 -5.664 -17.453 -0.032 1.00 0.00 O ATOM 253 CB CYS A 16 -4.202 -14.702 -0.955 1.00 0.00 C ATOM 254 SG CYS A 16 -3.818 -13.631 -2.363 1.00 0.00 S ATOM 0 H CYS A 16 -6.232 -13.356 -0.779 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.644 -15.898 -1.978 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.129 -14.127 -0.032 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.461 -15.499 -0.893 1.00 0.00 H new ATOM 259 N GLN A 17 -6.379 -15.745 1.177 1.00 0.00 N ATOM 260 CA GLN A 17 -6.677 -16.569 2.338 1.00 0.00 C ATOM 261 C GLN A 17 -7.820 -17.539 2.052 1.00 0.00 C ATOM 262 O GLN A 17 -7.798 -18.690 2.493 1.00 0.00 O ATOM 263 CB GLN A 17 -6.980 -15.701 3.554 1.00 0.00 C ATOM 264 CG GLN A 17 -5.787 -14.869 4.004 1.00 0.00 C ATOM 265 CD GLN A 17 -6.084 -13.956 5.175 1.00 0.00 C ATOM 266 OE1 GLN A 17 -6.985 -14.350 6.034 1.00 0.00 O flip ATOM 267 NE2 GLN A 17 -5.482 -12.893 5.307 1.00 0.00 N flip ATOM 0 H GLN A 17 -6.600 -14.756 1.291 1.00 0.00 H new ATOM 0 HA GLN A 17 -5.792 -17.165 2.562 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.812 -15.036 3.321 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -7.302 -16.339 4.377 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.971 -15.539 4.276 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.439 -14.266 3.165 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -4.784 -12.614 4.618 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -5.681 -12.290 6.105 1.00 0.00 H new ATOM 276 N VAL A 18 -8.789 -17.086 1.287 1.00 0.00 N ATOM 277 CA VAL A 18 -9.932 -17.911 0.956 1.00 0.00 C ATOM 278 C VAL A 18 -9.663 -18.784 -0.283 1.00 0.00 C ATOM 279 O VAL A 18 -9.905 -19.998 -0.257 1.00 0.00 O ATOM 280 CB VAL A 18 -11.207 -17.041 0.703 1.00 0.00 C ATOM 281 CG1 VAL A 18 -12.419 -17.910 0.376 1.00 0.00 C ATOM 282 CG2 VAL A 18 -11.507 -16.156 1.903 1.00 0.00 C ATOM 0 H VAL A 18 -8.809 -16.150 0.882 1.00 0.00 H new ATOM 0 HA VAL A 18 -10.105 -18.561 1.814 1.00 0.00 H new ATOM 0 HB VAL A 18 -11.001 -16.405 -0.158 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -13.288 -17.274 0.206 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -12.216 -18.495 -0.521 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -12.620 -18.583 1.210 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -12.398 -15.561 1.703 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -11.677 -16.779 2.781 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -10.662 -15.493 2.087 1.00 0.00 H new ATOM 292 N ALA A 19 -9.151 -18.177 -1.347 1.00 0.00 N ATOM 293 CA ALA A 19 -8.982 -18.886 -2.616 1.00 0.00 C ATOM 294 C ALA A 19 -7.666 -19.648 -2.757 1.00 0.00 C ATOM 295 O ALA A 19 -7.672 -20.829 -3.101 1.00 0.00 O ATOM 296 CB ALA A 19 -9.175 -17.948 -3.799 1.00 0.00 C ATOM 0 H ALA A 19 -8.847 -17.203 -1.360 1.00 0.00 H new ATOM 0 HA ALA A 19 -9.764 -19.646 -2.613 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -9.043 -18.502 -4.728 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -10.179 -17.525 -3.768 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.441 -17.144 -3.749 1.00 0.00 H new ATOM 302 N GLU A 20 -6.549 -19.004 -2.491 1.00 0.00 N ATOM 303 CA GLU A 20 -5.257 -19.625 -2.769 1.00 0.00 C ATOM 304 C GLU A 20 -4.488 -19.883 -1.501 1.00 0.00 C ATOM 305 O GLU A 20 -3.694 -19.046 -1.060 1.00 0.00 O ATOM 306 CB GLU A 20 -4.423 -18.763 -3.724 1.00 0.00 C ATOM 307 CG GLU A 20 -5.118 -18.456 -5.031 1.00 0.00 C ATOM 308 CD GLU A 20 -4.230 -17.741 -6.008 1.00 0.00 C ATOM 309 OE1 GLU A 20 -3.537 -18.418 -6.788 1.00 0.00 O ATOM 310 OE2 GLU A 20 -4.238 -16.483 -6.052 1.00 0.00 O ATOM 0 H GLU A 20 -6.501 -18.067 -2.090 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.457 -20.583 -3.250 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -4.172 -17.826 -3.228 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.483 -19.274 -3.934 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.468 -19.386 -5.478 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -5.999 -17.846 -4.834 1.00 0.00 H new ATOM 317 N ARG A 21 -4.701 -21.021 -0.907 1.00 0.00 N ATOM 318 CA ARG A 21 -4.069 -21.296 0.351 1.00 0.00 C ATOM 319 C ARG A 21 -2.701 -21.945 0.193 1.00 0.00 C ATOM 320 O ARG A 21 -2.517 -23.157 0.337 1.00 0.00 O ATOM 321 CB ARG A 21 -4.998 -22.013 1.345 1.00 0.00 C ATOM 322 CG ARG A 21 -5.495 -23.384 0.927 1.00 0.00 C ATOM 323 CD ARG A 21 -6.602 -23.842 1.852 1.00 0.00 C ATOM 324 NE ARG A 21 -7.792 -22.999 1.692 1.00 0.00 N ATOM 325 CZ ARG A 21 -8.752 -22.803 2.593 1.00 0.00 C ATOM 326 NH1 ARG A 21 -8.665 -23.342 3.808 1.00 0.00 N ATOM 327 NH2 ARG A 21 -9.795 -22.040 2.277 1.00 0.00 N ATOM 0 H ARG A 21 -5.299 -21.765 -1.267 1.00 0.00 H new ATOM 0 HA ARG A 21 -3.868 -20.329 0.812 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.472 -22.114 2.294 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.863 -21.375 1.526 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.860 -23.349 -0.100 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.673 -24.099 0.949 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -6.855 -24.881 1.639 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -6.259 -23.803 2.886 1.00 0.00 H new ATOM 0 HE ARG A 21 -7.894 -22.514 0.800 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -7.856 -23.912 4.056 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -9.407 -23.185 4.490 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -9.853 -21.613 1.353 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -10.537 -21.882 2.959 1.00 0.00 H new ATOM 341 N GLY A 22 -1.771 -21.120 -0.193 1.00 0.00 N ATOM 342 CA GLY A 22 -0.404 -21.509 -0.330 1.00 0.00 C ATOM 343 C GLY A 22 0.437 -20.527 0.410 1.00 0.00 C ATOM 344 O GLY A 22 0.177 -19.322 0.318 1.00 0.00 O ATOM 0 H GLY A 22 -1.948 -20.142 -0.424 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.253 -22.513 0.066 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.120 -21.536 -1.382 1.00 0.00 H new ATOM 348 N VAL A 23 1.442 -21.006 1.116 1.00 0.00 N ATOM 349 CA VAL A 23 2.236 -20.159 1.995 1.00 0.00 C ATOM 350 C VAL A 23 2.895 -18.974 1.261 1.00 0.00 C ATOM 351 O VAL A 23 2.621 -17.820 1.592 1.00 0.00 O ATOM 352 CB VAL A 23 3.269 -20.970 2.862 1.00 0.00 C ATOM 353 CG1 VAL A 23 4.262 -21.758 2.012 1.00 0.00 C ATOM 354 CG2 VAL A 23 3.999 -20.060 3.850 1.00 0.00 C ATOM 0 H VAL A 23 1.732 -21.984 1.100 1.00 0.00 H new ATOM 0 HA VAL A 23 1.523 -19.724 2.695 1.00 0.00 H new ATOM 0 HB VAL A 23 2.690 -21.699 3.429 1.00 0.00 H new ATOM 0 HG11 VAL A 23 4.950 -22.298 2.663 1.00 0.00 H new ATOM 0 HG12 VAL A 23 3.722 -22.468 1.386 1.00 0.00 H new ATOM 0 HG13 VAL A 23 4.824 -21.071 1.379 1.00 0.00 H new ATOM 0 HG21 VAL A 23 4.705 -20.650 4.434 1.00 0.00 H new ATOM 0 HG22 VAL A 23 4.537 -19.286 3.303 1.00 0.00 H new ATOM 0 HG23 VAL A 23 3.275 -19.594 4.519 1.00 0.00 H new ATOM 364 N GLU A 24 3.665 -19.248 0.220 1.00 0.00 N ATOM 365 CA GLU A 24 4.390 -18.200 -0.473 1.00 0.00 C ATOM 366 C GLU A 24 3.463 -17.311 -1.259 1.00 0.00 C ATOM 367 O GLU A 24 3.699 -16.116 -1.360 1.00 0.00 O ATOM 368 CB GLU A 24 5.491 -18.760 -1.365 1.00 0.00 C ATOM 369 CG GLU A 24 6.572 -19.494 -0.603 1.00 0.00 C ATOM 370 CD GLU A 24 7.178 -18.641 0.490 1.00 0.00 C ATOM 371 OE1 GLU A 24 7.751 -17.575 0.188 1.00 0.00 O ATOM 372 OE2 GLU A 24 7.119 -19.034 1.662 1.00 0.00 O ATOM 0 H GLU A 24 3.803 -20.184 -0.161 1.00 0.00 H new ATOM 0 HA GLU A 24 4.869 -17.591 0.294 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.047 -19.438 -2.094 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.944 -17.942 -1.925 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.154 -20.400 -0.165 1.00 0.00 H new ATOM 0 HG3 GLU A 24 7.355 -19.806 -1.295 1.00 0.00 H new ATOM 379 N GLN A 25 2.393 -17.891 -1.784 1.00 0.00 N ATOM 380 CA GLN A 25 1.406 -17.127 -2.528 1.00 0.00 C ATOM 381 C GLN A 25 0.795 -16.062 -1.641 1.00 0.00 C ATOM 382 O GLN A 25 0.833 -14.884 -1.966 1.00 0.00 O ATOM 383 CB GLN A 25 0.309 -18.031 -3.111 1.00 0.00 C ATOM 384 CG GLN A 25 0.786 -18.986 -4.199 1.00 0.00 C ATOM 385 CD GLN A 25 1.411 -18.258 -5.375 1.00 0.00 C ATOM 386 OE1 GLN A 25 0.725 -17.873 -6.317 1.00 0.00 O ATOM 387 NE2 GLN A 25 2.705 -18.080 -5.343 1.00 0.00 N ATOM 0 H GLN A 25 2.188 -18.887 -1.708 1.00 0.00 H new ATOM 0 HA GLN A 25 1.916 -16.648 -3.364 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.131 -18.614 -2.302 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -0.483 -17.403 -3.519 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.513 -19.680 -3.777 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.056 -19.582 -4.550 1.00 0.00 H new ATOM 0 HE21 GLN A 25 3.246 -18.412 -4.545 1.00 0.00 H new ATOM 0 HE22 GLN A 25 3.174 -17.609 -6.116 1.00 0.00 H new ATOM 396 N GLN A 26 0.315 -16.479 -0.479 1.00 0.00 N ATOM 397 CA GLN A 26 -0.317 -15.568 0.467 1.00 0.00 C ATOM 398 C GLN A 26 0.682 -14.551 1.006 1.00 0.00 C ATOM 399 O GLN A 26 0.307 -13.406 1.302 1.00 0.00 O ATOM 400 CB GLN A 26 -0.958 -16.335 1.604 1.00 0.00 C ATOM 401 CG GLN A 26 -2.047 -17.289 1.160 1.00 0.00 C ATOM 402 CD GLN A 26 -2.609 -18.098 2.298 1.00 0.00 C ATOM 403 OE1 GLN A 26 -1.919 -18.380 3.283 1.00 0.00 O ATOM 404 NE2 GLN A 26 -3.846 -18.497 2.173 1.00 0.00 N ATOM 0 H GLN A 26 0.351 -17.449 -0.166 1.00 0.00 H new ATOM 0 HA GLN A 26 -1.097 -15.024 -0.067 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.187 -16.898 2.130 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.378 -15.626 2.317 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -2.851 -16.723 0.690 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.647 -17.963 0.403 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.383 -18.243 1.344 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.276 -19.063 2.905 1.00 0.00 H new ATOM 413 N ARG A 27 1.954 -14.958 1.121 1.00 0.00 N ATOM 414 CA ARG A 27 2.998 -14.034 1.542 1.00 0.00 C ATOM 415 C ARG A 27 3.113 -12.921 0.517 1.00 0.00 C ATOM 416 O ARG A 27 3.061 -11.744 0.863 1.00 0.00 O ATOM 417 CB ARG A 27 4.378 -14.713 1.710 1.00 0.00 C ATOM 418 CG ARG A 27 4.498 -15.823 2.772 1.00 0.00 C ATOM 419 CD ARG A 27 4.106 -15.376 4.181 1.00 0.00 C ATOM 420 NE ARG A 27 2.652 -15.292 4.367 1.00 0.00 N ATOM 421 CZ ARG A 27 1.991 -14.241 4.849 1.00 0.00 C ATOM 422 NH1 ARG A 27 2.653 -13.143 5.212 1.00 0.00 N ATOM 423 NH2 ARG A 27 0.666 -14.299 4.987 1.00 0.00 N ATOM 0 H ARG A 27 2.274 -15.907 0.930 1.00 0.00 H new ATOM 0 HA ARG A 27 2.712 -13.646 2.519 1.00 0.00 H new ATOM 0 HB2 ARG A 27 4.665 -15.136 0.747 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.107 -13.939 1.948 1.00 0.00 H new ATOM 0 HG2 ARG A 27 3.868 -16.663 2.479 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.525 -16.187 2.789 1.00 0.00 H new ATOM 0 HD2 ARG A 27 4.521 -16.075 4.908 1.00 0.00 H new ATOM 0 HD3 ARG A 27 4.551 -14.402 4.385 1.00 0.00 H new ATOM 0 HE ARG A 27 2.101 -16.109 4.104 1.00 0.00 H new ATOM 0 HH11 ARG A 27 3.668 -13.106 5.121 1.00 0.00 H new ATOM 0 HH12 ARG A 27 2.144 -12.339 5.581 1.00 0.00 H new ATOM 0 HH21 ARG A 27 0.162 -15.146 4.724 1.00 0.00 H new ATOM 0 HH22 ARG A 27 0.156 -13.496 5.356 1.00 0.00 H new ATOM 437 N LYS A 28 3.211 -13.311 -0.750 1.00 0.00 N ATOM 438 CA LYS A 28 3.330 -12.372 -1.856 1.00 0.00 C ATOM 439 C LYS A 28 2.129 -11.451 -1.927 1.00 0.00 C ATOM 440 O LYS A 28 2.282 -10.258 -2.165 1.00 0.00 O ATOM 441 CB LYS A 28 3.516 -13.110 -3.181 1.00 0.00 C ATOM 442 CG LYS A 28 4.802 -13.903 -3.254 1.00 0.00 C ATOM 443 CD LYS A 28 4.956 -14.598 -4.581 1.00 0.00 C ATOM 444 CE LYS A 28 6.314 -15.263 -4.677 1.00 0.00 C ATOM 445 NZ LYS A 28 6.546 -15.892 -5.994 1.00 0.00 N ATOM 0 H LYS A 28 3.210 -14.290 -1.038 1.00 0.00 H new ATOM 0 HA LYS A 28 4.214 -11.761 -1.675 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.673 -13.784 -3.334 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.497 -12.387 -3.996 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.649 -13.237 -3.092 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.820 -14.642 -2.453 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.170 -15.344 -4.701 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.839 -13.878 -5.391 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.091 -14.522 -4.490 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.400 -16.019 -3.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.488 -16.332 -6.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.822 -16.619 -6.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.492 -15.168 -6.739 1.00 0.00 H new ATOM 459 N CYS A 29 0.950 -12.008 -1.700 1.00 0.00 N ATOM 460 CA CYS A 29 -0.291 -11.243 -1.689 1.00 0.00 C ATOM 461 C CYS A 29 -0.193 -10.023 -0.780 1.00 0.00 C ATOM 462 O CYS A 29 -0.303 -8.876 -1.248 1.00 0.00 O ATOM 463 CB CYS A 29 -1.464 -12.122 -1.260 1.00 0.00 C ATOM 464 SG CYS A 29 -1.811 -13.510 -2.378 1.00 0.00 S ATOM 0 H CYS A 29 0.824 -13.004 -1.518 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.464 -10.892 -2.706 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.262 -12.516 -0.264 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.357 -11.502 -1.182 1.00 0.00 H new ATOM 469 N GLU A 30 0.080 -10.245 0.498 1.00 0.00 N ATOM 470 CA GLU A 30 0.142 -9.143 1.419 1.00 0.00 C ATOM 471 C GLU A 30 1.371 -8.278 1.221 1.00 0.00 C ATOM 472 O GLU A 30 1.275 -7.069 1.320 1.00 0.00 O ATOM 473 CB GLU A 30 -0.074 -9.561 2.881 1.00 0.00 C ATOM 474 CG GLU A 30 0.777 -10.693 3.386 1.00 0.00 C ATOM 475 CD GLU A 30 0.419 -11.054 4.809 1.00 0.00 C ATOM 476 OE1 GLU A 30 -0.657 -11.617 5.048 1.00 0.00 O ATOM 477 OE2 GLU A 30 1.236 -10.823 5.721 1.00 0.00 O ATOM 0 H GLU A 30 0.257 -11.163 0.905 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.709 -8.508 1.174 1.00 0.00 H new ATOM 0 HB2 GLU A 30 0.103 -8.692 3.514 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -1.121 -9.839 3.006 1.00 0.00 H new ATOM 0 HG2 GLU A 30 0.647 -11.564 2.744 1.00 0.00 H new ATOM 0 HG3 GLU A 30 1.829 -10.412 3.333 1.00 0.00 H new ATOM 484 N GLN A 31 2.494 -8.884 0.863 1.00 0.00 N ATOM 485 CA GLN A 31 3.726 -8.131 0.651 1.00 0.00 C ATOM 486 C GLN A 31 3.618 -7.163 -0.526 1.00 0.00 C ATOM 487 O GLN A 31 3.975 -5.985 -0.391 1.00 0.00 O ATOM 488 CB GLN A 31 4.925 -9.055 0.495 1.00 0.00 C ATOM 489 CG GLN A 31 5.294 -9.792 1.772 1.00 0.00 C ATOM 490 CD GLN A 31 6.403 -10.792 1.561 1.00 0.00 C ATOM 491 OE1 GLN A 31 7.262 -10.617 0.700 1.00 0.00 O ATOM 492 NE2 GLN A 31 6.396 -11.845 2.327 1.00 0.00 N ATOM 0 H GLN A 31 2.580 -9.889 0.713 1.00 0.00 H new ATOM 0 HA GLN A 31 3.882 -7.529 1.546 1.00 0.00 H new ATOM 0 HB2 GLN A 31 4.712 -9.784 -0.287 1.00 0.00 H new ATOM 0 HB3 GLN A 31 5.783 -8.471 0.162 1.00 0.00 H new ATOM 0 HG2 GLN A 31 5.599 -9.070 2.529 1.00 0.00 H new ATOM 0 HG3 GLN A 31 4.414 -10.306 2.158 1.00 0.00 H new ATOM 0 HE21 GLN A 31 5.667 -11.958 3.032 1.00 0.00 H new ATOM 0 HE22 GLN A 31 7.119 -12.557 2.222 1.00 0.00 H new ATOM 501 N VAL A 32 3.087 -7.636 -1.651 1.00 0.00 N ATOM 502 CA VAL A 32 2.926 -6.801 -2.851 1.00 0.00 C ATOM 503 C VAL A 32 1.900 -5.682 -2.607 1.00 0.00 C ATOM 504 O VAL A 32 2.035 -4.560 -3.113 1.00 0.00 O ATOM 505 CB VAL A 32 2.551 -7.653 -4.107 1.00 0.00 C ATOM 506 CG1 VAL A 32 2.265 -6.784 -5.325 1.00 0.00 C ATOM 507 CG2 VAL A 32 3.673 -8.622 -4.433 1.00 0.00 C ATOM 0 H VAL A 32 2.758 -8.595 -1.762 1.00 0.00 H new ATOM 0 HA VAL A 32 3.890 -6.336 -3.058 1.00 0.00 H new ATOM 0 HB VAL A 32 1.641 -8.202 -3.864 1.00 0.00 H new ATOM 0 HG11 VAL A 32 2.009 -7.419 -6.173 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.432 -6.116 -5.108 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.149 -6.194 -5.567 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.402 -9.211 -5.309 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.587 -8.065 -4.639 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.837 -9.287 -3.585 1.00 0.00 H new ATOM 517 N CYS A 33 0.899 -5.962 -1.819 1.00 0.00 N ATOM 518 CA CYS A 33 -0.053 -4.936 -1.477 1.00 0.00 C ATOM 519 C CYS A 33 0.514 -3.961 -0.439 1.00 0.00 C ATOM 520 O CYS A 33 0.281 -2.768 -0.527 1.00 0.00 O ATOM 521 CB CYS A 33 -1.420 -5.522 -1.091 1.00 0.00 C ATOM 522 SG CYS A 33 -2.302 -6.244 -2.529 1.00 0.00 S ATOM 0 H CYS A 33 0.720 -6.877 -1.406 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.236 -4.343 -2.373 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.281 -6.290 -0.330 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.035 -4.740 -0.646 1.00 0.00 H new ATOM 527 N GLU A 34 1.322 -4.459 0.481 1.00 0.00 N ATOM 528 CA GLU A 34 1.951 -3.628 1.512 1.00 0.00 C ATOM 529 C GLU A 34 2.924 -2.627 0.863 1.00 0.00 C ATOM 530 O GLU A 34 2.946 -1.456 1.219 1.00 0.00 O ATOM 531 CB GLU A 34 2.631 -4.550 2.563 1.00 0.00 C ATOM 532 CG GLU A 34 3.231 -3.886 3.806 1.00 0.00 C ATOM 533 CD GLU A 34 4.618 -3.343 3.598 1.00 0.00 C ATOM 534 OE1 GLU A 34 5.565 -4.155 3.490 1.00 0.00 O ATOM 535 OE2 GLU A 34 4.804 -2.109 3.571 1.00 0.00 O ATOM 0 H GLU A 34 1.565 -5.448 0.541 1.00 0.00 H new ATOM 0 HA GLU A 34 1.203 -3.033 2.036 1.00 0.00 H new ATOM 0 HB2 GLU A 34 1.894 -5.281 2.895 1.00 0.00 H new ATOM 0 HB3 GLU A 34 3.425 -5.103 2.061 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.577 -3.074 4.123 1.00 0.00 H new ATOM 0 HG3 GLU A 34 3.254 -4.612 4.618 1.00 0.00 H new ATOM 542 N GLU A 35 3.673 -3.072 -0.140 1.00 0.00 N ATOM 543 CA GLU A 35 4.592 -2.177 -0.838 1.00 0.00 C ATOM 544 C GLU A 35 3.836 -1.109 -1.663 1.00 0.00 C ATOM 545 O GLU A 35 4.360 -0.016 -1.917 1.00 0.00 O ATOM 546 CB GLU A 35 5.627 -2.947 -1.670 1.00 0.00 C ATOM 547 CG GLU A 35 5.031 -3.934 -2.635 1.00 0.00 C ATOM 548 CD GLU A 35 6.060 -4.679 -3.434 1.00 0.00 C ATOM 549 OE1 GLU A 35 6.287 -4.321 -4.599 1.00 0.00 O ATOM 550 OE2 GLU A 35 6.663 -5.644 -2.917 1.00 0.00 O ATOM 0 H GLU A 35 3.664 -4.032 -0.485 1.00 0.00 H new ATOM 0 HA GLU A 35 5.157 -1.637 -0.078 1.00 0.00 H new ATOM 0 HB2 GLU A 35 6.233 -2.232 -2.227 1.00 0.00 H new ATOM 0 HB3 GLU A 35 6.298 -3.477 -0.994 1.00 0.00 H new ATOM 0 HG2 GLU A 35 4.422 -4.650 -2.082 1.00 0.00 H new ATOM 0 HG3 GLU A 35 4.363 -3.407 -3.317 1.00 0.00 H new ATOM 557 N ARG A 36 2.595 -1.416 -2.043 1.00 0.00 N ATOM 558 CA ARG A 36 1.734 -0.447 -2.725 1.00 0.00 C ATOM 559 C ARG A 36 1.320 0.618 -1.714 1.00 0.00 C ATOM 560 O ARG A 36 1.299 1.821 -2.013 1.00 0.00 O ATOM 561 CB ARG A 36 0.474 -1.124 -3.258 1.00 0.00 C ATOM 562 CG ARG A 36 -0.418 -0.208 -4.085 1.00 0.00 C ATOM 563 CD ARG A 36 -1.749 -0.869 -4.395 1.00 0.00 C ATOM 564 NE ARG A 36 -2.580 -1.036 -3.188 1.00 0.00 N ATOM 565 CZ ARG A 36 -3.401 -2.065 -2.958 1.00 0.00 C ATOM 566 NH1 ARG A 36 -3.334 -3.161 -3.718 1.00 0.00 N ATOM 567 NH2 ARG A 36 -4.265 -2.014 -1.944 1.00 0.00 N ATOM 0 H ARG A 36 2.163 -2.327 -1.890 1.00 0.00 H new ATOM 0 HA ARG A 36 2.280 -0.010 -3.561 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.764 -1.980 -3.868 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -0.101 -1.512 -2.417 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.589 0.723 -3.544 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.087 0.052 -5.015 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -2.290 -0.269 -5.127 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.572 -1.843 -4.850 1.00 0.00 H new ATOM 0 HE ARG A 36 -2.524 -0.310 -2.474 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -2.655 -3.215 -4.477 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.962 -3.945 -3.540 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -4.299 -1.190 -1.344 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -4.892 -2.799 -1.768 1.00 0.00 H new ATOM 581 N LEU A 37 1.007 0.145 -0.509 1.00 0.00 N ATOM 582 CA LEU A 37 0.629 0.989 0.617 1.00 0.00 C ATOM 583 C LEU A 37 1.751 1.950 0.978 1.00 0.00 C ATOM 584 O LEU A 37 1.496 3.083 1.354 1.00 0.00 O ATOM 585 CB LEU A 37 0.216 0.131 1.833 1.00 0.00 C ATOM 586 CG LEU A 37 -1.273 -0.279 1.960 1.00 0.00 C ATOM 587 CD1 LEU A 37 -2.113 0.910 2.340 1.00 0.00 C ATOM 588 CD2 LEU A 37 -1.813 -0.889 0.677 1.00 0.00 C ATOM 0 H LEU A 37 1.010 -0.851 -0.287 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.234 1.584 0.319 1.00 0.00 H new ATOM 0 HB2 LEU A 37 0.813 -0.781 1.817 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.491 0.677 2.736 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.328 -1.037 2.741 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -3.156 0.606 2.425 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -1.771 1.306 3.296 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -2.021 1.680 1.574 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.860 -1.160 0.815 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -1.730 -0.165 -0.133 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.237 -1.780 0.427 1.00 0.00 H new ATOM 600 N ARG A 38 2.994 1.498 0.822 1.00 0.00 N ATOM 601 CA ARG A 38 4.164 2.344 1.071 1.00 0.00 C ATOM 602 C ARG A 38 4.111 3.585 0.195 1.00 0.00 C ATOM 603 O ARG A 38 4.256 4.690 0.679 1.00 0.00 O ATOM 604 CB ARG A 38 5.472 1.593 0.808 1.00 0.00 C ATOM 605 CG ARG A 38 5.663 0.369 1.671 1.00 0.00 C ATOM 606 CD ARG A 38 6.946 -0.361 1.327 1.00 0.00 C ATOM 607 NE ARG A 38 7.041 -1.638 2.035 1.00 0.00 N ATOM 608 CZ ARG A 38 8.040 -2.528 1.916 1.00 0.00 C ATOM 609 NH1 ARG A 38 9.066 -2.293 1.111 1.00 0.00 N ATOM 610 NH2 ARG A 38 7.990 -3.650 2.600 1.00 0.00 N ATOM 0 H ARG A 38 3.219 0.549 0.524 1.00 0.00 H new ATOM 0 HA ARG A 38 4.140 2.632 2.122 1.00 0.00 H new ATOM 0 HB2 ARG A 38 5.503 1.294 -0.240 1.00 0.00 H new ATOM 0 HB3 ARG A 38 6.308 2.273 0.970 1.00 0.00 H new ATOM 0 HG2 ARG A 38 5.681 0.662 2.721 1.00 0.00 H new ATOM 0 HG3 ARG A 38 4.815 -0.304 1.542 1.00 0.00 H new ATOM 0 HD2 ARG A 38 6.990 -0.535 0.252 1.00 0.00 H new ATOM 0 HD3 ARG A 38 7.802 0.264 1.584 1.00 0.00 H new ATOM 0 HE ARG A 38 6.282 -1.873 2.675 1.00 0.00 H new ATOM 0 HH11 ARG A 38 9.104 -1.428 0.572 1.00 0.00 H new ATOM 0 HH12 ARG A 38 9.818 -2.977 1.030 1.00 0.00 H new ATOM 0 HH21 ARG A 38 7.198 -3.838 3.214 1.00 0.00 H new ATOM 0 HH22 ARG A 38 8.744 -4.332 2.516 1.00 0.00 H new