USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 326 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 8 HIS : no HD1:sc= -4.23! C(o=-4.2!,f=-3.8!) USER MOD Single : A 9 LYS NZ :NH3+ 160:sc= -0.0494 (180deg=-0.302) USER MOD Single : A 11 LYS NZ :NH3+ -127:sc= -0.303 (180deg=-1.8!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.053) USER MOD Single : A 19 CYS SG : rot 75:sc= -4.07! USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 163:sc= -0.03 (180deg=-0.225) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 35 HIS : no HD1:sc= -0.161 X(o=-0.16,f=-0.06) USER MOD Single : A 38 GLN : amide:sc= -0.872 K(o=-0.87,f=-4.8!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 97 N LEU A 7 3.148 -2.324 -4.281 1.00 0.00 N ATOM 98 CA LEU A 7 2.851 -2.545 -2.870 1.00 0.00 C ATOM 99 C LEU A 7 3.121 -3.994 -2.477 1.00 0.00 C ATOM 100 O LEU A 7 3.669 -4.267 -1.409 1.00 0.00 O ATOM 101 CB LEU A 7 1.394 -2.187 -2.573 1.00 0.00 C ATOM 102 CG LEU A 7 1.063 -0.694 -2.545 1.00 0.00 C ATOM 103 CD1 LEU A 7 -0.436 -0.483 -2.398 1.00 0.00 C ATOM 104 CD2 LEU A 7 1.814 -0.002 -1.417 1.00 0.00 C ATOM 0 HA LEU A 7 3.504 -1.901 -2.281 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.763 -2.665 -3.323 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.124 -2.617 -1.608 1.00 0.00 H new ATOM 0 HG LEU A 7 1.381 -0.253 -3.490 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.653 0.585 -2.380 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.953 -0.944 -3.240 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.778 -0.939 -1.469 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.566 1.059 -1.412 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.528 -0.446 -0.463 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.887 -0.123 -1.566 1.00 0.00 H new ATOM 116 N HIS A 8 2.733 -4.920 -3.349 1.00 0.00 N ATOM 117 CA HIS A 8 2.935 -6.342 -3.095 1.00 0.00 C ATOM 118 C HIS A 8 4.418 -6.657 -2.920 1.00 0.00 C ATOM 119 O HIS A 8 4.810 -7.349 -1.980 1.00 0.00 O ATOM 120 CB HIS A 8 2.357 -7.174 -4.240 1.00 0.00 C ATOM 121 CG HIS A 8 3.091 -7.004 -5.534 1.00 0.00 C ATOM 122 ND1 HIS A 8 3.937 -7.963 -6.050 1.00 0.00 N ATOM 123 CD2 HIS A 8 3.102 -5.980 -6.418 1.00 0.00 C ATOM 124 CE1 HIS A 8 4.437 -7.535 -7.196 1.00 0.00 C ATOM 125 NE2 HIS A 8 3.946 -6.334 -7.442 1.00 0.00 N ATOM 0 H HIS A 8 2.277 -4.711 -4.237 1.00 0.00 H new ATOM 0 HA HIS A 8 2.415 -6.598 -2.172 1.00 0.00 H new ATOM 0 HB2 HIS A 8 2.374 -8.227 -3.958 1.00 0.00 H new ATOM 0 HB3 HIS A 8 1.312 -6.900 -4.386 1.00 0.00 H new ATOM 0 HD2 HIS A 8 2.550 -5.056 -6.334 1.00 0.00 H new ATOM 0 HE1 HIS A 8 5.129 -8.075 -7.824 1.00 0.00 H new ATOM 0 HE2 HIS A 8 4.159 -5.762 -8.259 1.00 0.00 H new ATOM 133 N LYS A 9 5.238 -6.145 -3.831 1.00 0.00 N ATOM 134 CA LYS A 9 6.678 -6.371 -3.779 1.00 0.00 C ATOM 135 C LYS A 9 7.222 -6.087 -2.383 1.00 0.00 C ATOM 136 O LYS A 9 7.951 -6.899 -1.812 1.00 0.00 O ATOM 137 CB LYS A 9 7.391 -5.488 -4.806 1.00 0.00 C ATOM 138 CG LYS A 9 7.035 -5.820 -6.245 1.00 0.00 C ATOM 139 CD LYS A 9 7.615 -7.160 -6.667 1.00 0.00 C ATOM 140 CE LYS A 9 7.864 -7.211 -8.167 1.00 0.00 C ATOM 141 NZ LYS A 9 8.991 -6.326 -8.572 1.00 0.00 N ATOM 0 H LYS A 9 4.930 -5.570 -4.615 1.00 0.00 H new ATOM 0 HA LYS A 9 6.866 -7.418 -4.017 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.143 -4.445 -4.611 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.468 -5.589 -4.674 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.951 -5.840 -6.358 1.00 0.00 H new ATOM 0 HG3 LYS A 9 7.410 -5.036 -6.904 1.00 0.00 H new ATOM 0 HD2 LYS A 9 8.550 -7.337 -6.135 1.00 0.00 H new ATOM 0 HD3 LYS A 9 6.931 -7.960 -6.383 1.00 0.00 H new ATOM 0 HE2 LYS A 9 8.083 -8.237 -8.464 1.00 0.00 H new ATOM 0 HE3 LYS A 9 6.959 -6.912 -8.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 9.352 -6.626 -9.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.656 -5.343 -8.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.753 -6.390 -7.867 1.00 0.00 H new ATOM 155 N LEU A 10 6.864 -4.929 -1.837 1.00 0.00 N ATOM 156 CA LEU A 10 7.316 -4.539 -0.506 1.00 0.00 C ATOM 157 C LEU A 10 7.056 -5.650 0.505 1.00 0.00 C ATOM 158 O LEU A 10 6.079 -6.391 0.393 1.00 0.00 O ATOM 159 CB LEU A 10 6.611 -3.255 -0.063 1.00 0.00 C ATOM 160 CG LEU A 10 7.062 -1.968 -0.754 1.00 0.00 C ATOM 161 CD1 LEU A 10 6.142 -0.814 -0.388 1.00 0.00 C ATOM 162 CD2 LEU A 10 8.502 -1.642 -0.386 1.00 0.00 C ATOM 0 H LEU A 10 6.263 -4.245 -2.295 1.00 0.00 H new ATOM 0 HA LEU A 10 8.390 -4.360 -0.552 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.541 -3.377 -0.229 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.756 -3.137 1.011 1.00 0.00 H new ATOM 0 HG LEU A 10 7.009 -2.120 -1.832 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.479 0.093 -0.889 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.125 -1.046 -0.703 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.162 -0.661 0.691 1.00 0.00 H new ATOM 0 HD21 LEU A 10 8.806 -0.723 -0.887 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.581 -1.511 0.693 1.00 0.00 H new ATOM 0 HD23 LEU A 10 9.152 -2.459 -0.700 1.00 0.00 H new ATOM 174 N LYS A 11 7.936 -5.760 1.495 1.00 0.00 N ATOM 175 CA LYS A 11 7.802 -6.779 2.529 1.00 0.00 C ATOM 176 C LYS A 11 6.747 -6.376 3.555 1.00 0.00 C ATOM 177 O LYS A 11 6.227 -5.260 3.521 1.00 0.00 O ATOM 178 CB LYS A 11 9.145 -7.008 3.226 1.00 0.00 C ATOM 179 CG LYS A 11 10.231 -7.524 2.298 1.00 0.00 C ATOM 180 CD LYS A 11 11.601 -7.457 2.952 1.00 0.00 C ATOM 181 CE LYS A 11 11.721 -8.452 4.097 1.00 0.00 C ATOM 182 NZ LYS A 11 11.218 -7.885 5.379 1.00 0.00 N ATOM 0 H LYS A 11 8.750 -5.155 1.603 1.00 0.00 H new ATOM 0 HA LYS A 11 7.485 -7.706 2.052 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.477 -6.071 3.674 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.006 -7.719 4.040 1.00 0.00 H new ATOM 0 HG2 LYS A 11 10.011 -8.554 2.016 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.236 -6.936 1.380 1.00 0.00 H new ATOM 0 HD2 LYS A 11 12.371 -7.662 2.208 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.779 -6.448 3.325 1.00 0.00 H new ATOM 0 HE2 LYS A 11 11.160 -9.355 3.854 1.00 0.00 H new ATOM 0 HE3 LYS A 11 12.764 -8.747 4.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.947 -7.987 6.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.995 -6.877 5.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.359 -8.394 5.671 1.00 0.00 H new ATOM 196 N LEU A 12 6.436 -7.291 4.467 1.00 0.00 N ATOM 197 CA LEU A 12 5.444 -7.030 5.505 1.00 0.00 C ATOM 198 C LEU A 12 5.822 -5.799 6.322 1.00 0.00 C ATOM 199 O LEU A 12 4.978 -4.951 6.612 1.00 0.00 O ATOM 200 CB LEU A 12 5.308 -8.245 6.424 1.00 0.00 C ATOM 201 CG LEU A 12 3.935 -8.450 7.066 1.00 0.00 C ATOM 202 CD1 LEU A 12 3.540 -7.228 7.881 1.00 0.00 C ATOM 203 CD2 LEU A 12 2.888 -8.747 6.003 1.00 0.00 C ATOM 0 H LEU A 12 6.856 -8.220 4.509 1.00 0.00 H new ATOM 0 HA LEU A 12 4.487 -6.840 5.020 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.556 -9.138 5.851 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.049 -8.160 7.218 1.00 0.00 H new ATOM 0 HG LEU A 12 3.993 -9.306 7.738 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.561 -7.391 8.330 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.277 -7.061 8.667 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.499 -6.354 7.230 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.917 -8.890 6.478 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.831 -7.912 5.305 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.164 -9.653 5.463 1.00 0.00 H new ATOM 215 N ALA A 13 7.096 -5.708 6.690 1.00 0.00 N ATOM 216 CA ALA A 13 7.586 -4.579 7.471 1.00 0.00 C ATOM 217 C ALA A 13 7.408 -3.268 6.712 1.00 0.00 C ATOM 218 O ALA A 13 7.022 -2.253 7.291 1.00 0.00 O ATOM 219 CB ALA A 13 9.049 -4.785 7.836 1.00 0.00 C ATOM 0 H ALA A 13 7.807 -6.402 6.460 1.00 0.00 H new ATOM 0 HA ALA A 13 6.999 -4.521 8.387 1.00 0.00 H new ATOM 0 HB1 ALA A 13 9.402 -3.934 8.419 1.00 0.00 H new ATOM 0 HB2 ALA A 13 9.152 -5.696 8.425 1.00 0.00 H new ATOM 0 HB3 ALA A 13 9.642 -4.872 6.926 1.00 0.00 H new ATOM 225 N GLU A 14 7.692 -3.298 5.414 1.00 0.00 N ATOM 226 CA GLU A 14 7.564 -2.110 4.577 1.00 0.00 C ATOM 227 C GLU A 14 6.107 -1.667 4.481 1.00 0.00 C ATOM 228 O GLU A 14 5.801 -0.477 4.571 1.00 0.00 O ATOM 229 CB GLU A 14 8.119 -2.383 3.178 1.00 0.00 C ATOM 230 CG GLU A 14 9.612 -2.126 3.054 1.00 0.00 C ATOM 231 CD GLU A 14 9.997 -0.718 3.464 1.00 0.00 C ATOM 232 OE1 GLU A 14 9.166 0.199 3.289 1.00 0.00 O ATOM 233 OE2 GLU A 14 11.128 -0.532 3.959 1.00 0.00 O ATOM 0 H GLU A 14 8.012 -4.131 4.919 1.00 0.00 H new ATOM 0 HA GLU A 14 8.140 -1.308 5.038 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.914 -3.420 2.911 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.590 -1.758 2.458 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.153 -2.842 3.673 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.922 -2.298 2.023 1.00 0.00 H new ATOM 240 N LEU A 15 5.213 -2.632 4.296 1.00 0.00 N ATOM 241 CA LEU A 15 3.787 -2.342 4.186 1.00 0.00 C ATOM 242 C LEU A 15 3.267 -1.677 5.457 1.00 0.00 C ATOM 243 O LEU A 15 2.562 -0.670 5.399 1.00 0.00 O ATOM 244 CB LEU A 15 3.005 -3.628 3.914 1.00 0.00 C ATOM 245 CG LEU A 15 3.155 -4.221 2.513 1.00 0.00 C ATOM 246 CD1 LEU A 15 2.468 -5.576 2.430 1.00 0.00 C ATOM 247 CD2 LEU A 15 2.591 -3.270 1.468 1.00 0.00 C ATOM 0 H LEU A 15 5.450 -3.621 4.219 1.00 0.00 H new ATOM 0 HA LEU A 15 3.644 -1.654 3.353 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.316 -4.379 4.640 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.948 -3.431 4.092 1.00 0.00 H new ATOM 0 HG LEU A 15 4.217 -4.362 2.311 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.585 -5.983 1.425 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.918 -6.257 3.152 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.407 -5.460 2.653 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.706 -3.709 0.477 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.533 -3.096 1.667 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.128 -2.323 1.510 1.00 0.00 H new ATOM 259 N LYS A 16 3.622 -2.245 6.604 1.00 0.00 N ATOM 260 CA LYS A 16 3.195 -1.707 7.890 1.00 0.00 C ATOM 261 C LYS A 16 3.688 -0.274 8.070 1.00 0.00 C ATOM 262 O LYS A 16 2.963 0.580 8.580 1.00 0.00 O ATOM 263 CB LYS A 16 3.716 -2.583 9.031 1.00 0.00 C ATOM 264 CG LYS A 16 2.962 -3.893 9.185 1.00 0.00 C ATOM 265 CD LYS A 16 3.174 -4.500 10.562 1.00 0.00 C ATOM 266 CE LYS A 16 1.997 -5.370 10.974 1.00 0.00 C ATOM 267 NZ LYS A 16 2.375 -6.353 12.027 1.00 0.00 N ATOM 0 H LYS A 16 4.205 -3.079 6.669 1.00 0.00 H new ATOM 0 HA LYS A 16 2.105 -1.704 7.911 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.771 -2.798 8.860 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.652 -2.025 9.965 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.898 -3.723 9.021 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.293 -4.597 8.421 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.086 -5.097 10.561 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.314 -3.705 11.294 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.189 -4.737 11.341 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.615 -5.901 10.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.545 -6.927 12.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.129 -6.974 11.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.715 -5.846 12.869 1.00 0.00 H new ATOM 281 N GLN A 17 4.921 -0.019 7.647 1.00 0.00 N ATOM 282 CA GLN A 17 5.508 1.310 7.761 1.00 0.00 C ATOM 283 C GLN A 17 4.686 2.337 6.988 1.00 0.00 C ATOM 284 O GLN A 17 4.419 3.431 7.484 1.00 0.00 O ATOM 285 CB GLN A 17 6.949 1.301 7.246 1.00 0.00 C ATOM 286 CG GLN A 17 7.792 2.450 7.776 1.00 0.00 C ATOM 287 CD GLN A 17 9.129 2.565 7.072 1.00 0.00 C ATOM 288 OE1 GLN A 17 9.808 1.565 6.837 1.00 0.00 O ATOM 289 NE2 GLN A 17 9.516 3.789 6.731 1.00 0.00 N ATOM 0 H GLN A 17 5.533 -0.715 7.222 1.00 0.00 H new ATOM 0 HA GLN A 17 5.508 1.590 8.814 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.419 0.358 7.524 1.00 0.00 H new ATOM 0 HB3 GLN A 17 6.937 1.342 6.157 1.00 0.00 H new ATOM 0 HG2 GLN A 17 7.242 3.384 7.658 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.959 2.311 8.844 1.00 0.00 H new ATOM 0 HE21 GLN A 17 8.922 4.590 6.945 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.407 3.928 6.255 1.00 0.00 H new ATOM 298 N GLU A 18 4.289 1.975 5.772 1.00 0.00 N ATOM 299 CA GLU A 18 3.498 2.866 4.931 1.00 0.00 C ATOM 300 C GLU A 18 2.155 3.181 5.584 1.00 0.00 C ATOM 301 O GLU A 18 1.701 4.325 5.574 1.00 0.00 O ATOM 302 CB GLU A 18 3.274 2.239 3.554 1.00 0.00 C ATOM 303 CG GLU A 18 4.493 2.306 2.649 1.00 0.00 C ATOM 304 CD GLU A 18 4.795 3.717 2.181 1.00 0.00 C ATOM 305 OE1 GLU A 18 5.198 4.547 3.021 1.00 0.00 O ATOM 306 OE2 GLU A 18 4.627 3.989 0.974 1.00 0.00 O ATOM 0 H GLU A 18 4.502 1.072 5.348 1.00 0.00 H new ATOM 0 HA GLU A 18 4.052 3.797 4.812 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.984 1.196 3.682 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.441 2.744 3.065 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.358 1.911 3.181 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.333 1.666 1.781 1.00 0.00 H new ATOM 313 N CYS A 19 1.525 2.157 6.149 1.00 0.00 N ATOM 314 CA CYS A 19 0.233 2.322 6.806 1.00 0.00 C ATOM 315 C CYS A 19 0.378 3.122 8.096 1.00 0.00 C ATOM 316 O CYS A 19 -0.476 3.946 8.428 1.00 0.00 O ATOM 317 CB CYS A 19 -0.389 0.958 7.104 1.00 0.00 C ATOM 318 SG CYS A 19 -0.726 -0.037 5.632 1.00 0.00 S ATOM 0 H CYS A 19 1.888 1.204 6.165 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.423 2.872 6.131 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.280 0.401 7.760 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.321 1.107 7.650 1.00 0.00 H new ATOM 0 HG CYS A 19 0.389 -0.520 5.170 1.00 0.00 H new ATOM 324 N LEU A 20 1.462 2.873 8.822 1.00 0.00 N ATOM 325 CA LEU A 20 1.718 3.568 10.079 1.00 0.00 C ATOM 326 C LEU A 20 1.913 5.063 9.844 1.00 0.00 C ATOM 327 O LEU A 20 1.335 5.892 10.546 1.00 0.00 O ATOM 328 CB LEU A 20 2.953 2.983 10.766 1.00 0.00 C ATOM 329 CG LEU A 20 2.989 3.096 12.291 1.00 0.00 C ATOM 330 CD1 LEU A 20 4.130 2.266 12.860 1.00 0.00 C ATOM 331 CD2 LEU A 20 3.122 4.551 12.715 1.00 0.00 C ATOM 0 H LEU A 20 2.178 2.195 8.562 1.00 0.00 H new ATOM 0 HA LEU A 20 0.851 3.430 10.725 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.028 1.929 10.498 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.837 3.478 10.364 1.00 0.00 H new ATOM 0 HG LEU A 20 2.051 2.708 12.688 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.141 2.358 13.946 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.991 1.220 12.586 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.077 2.624 12.456 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.146 4.612 13.803 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.044 4.966 12.308 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.271 5.119 12.338 1.00 0.00 H new ATOM 343 N ALA A 21 2.729 5.399 8.850 1.00 0.00 N ATOM 344 CA ALA A 21 2.996 6.793 8.520 1.00 0.00 C ATOM 345 C ALA A 21 1.732 7.494 8.033 1.00 0.00 C ATOM 346 O ALA A 21 1.487 8.654 8.366 1.00 0.00 O ATOM 347 CB ALA A 21 4.092 6.886 7.468 1.00 0.00 C ATOM 0 H ALA A 21 3.216 4.725 8.260 1.00 0.00 H new ATOM 0 HA ALA A 21 3.333 7.297 9.426 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.281 7.933 7.231 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.005 6.430 7.852 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.776 6.361 6.566 1.00 0.00 H new ATOM 353 N ARG A 22 0.934 6.784 7.243 1.00 0.00 N ATOM 354 CA ARG A 22 -0.304 7.339 6.709 1.00 0.00 C ATOM 355 C ARG A 22 -1.341 7.517 7.814 1.00 0.00 C ATOM 356 O ARG A 22 -2.163 8.431 7.766 1.00 0.00 O ATOM 357 CB ARG A 22 -0.863 6.432 5.612 1.00 0.00 C ATOM 358 CG ARG A 22 -0.125 6.551 4.288 1.00 0.00 C ATOM 359 CD ARG A 22 -0.840 5.790 3.182 1.00 0.00 C ATOM 360 NE ARG A 22 -0.470 6.278 1.856 1.00 0.00 N ATOM 361 CZ ARG A 22 0.729 6.096 1.313 1.00 0.00 C ATOM 362 NH1 ARG A 22 1.669 5.440 1.979 1.00 0.00 N ATOM 363 NH2 ARG A 22 0.989 6.570 0.101 1.00 0.00 N ATOM 0 H ARG A 22 1.122 5.823 6.958 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.080 8.317 6.283 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.819 5.397 5.951 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.915 6.672 5.455 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.039 7.602 4.011 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.889 6.166 4.399 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.600 4.729 3.258 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.918 5.884 3.315 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.171 6.787 1.317 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.473 5.074 2.910 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.589 5.302 1.560 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.268 7.075 -0.415 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.910 6.430 -0.315 1.00 0.00 H new ATOM 377 N GLY A 23 -1.295 6.637 8.809 1.00 0.00 N ATOM 378 CA GLY A 23 -2.236 6.714 9.912 1.00 0.00 C ATOM 379 C GLY A 23 -3.388 5.741 9.760 1.00 0.00 C ATOM 380 O GLY A 23 -4.527 6.056 10.108 1.00 0.00 O ATOM 0 H GLY A 23 -0.623 5.872 8.871 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.713 6.510 10.846 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.628 7.729 9.981 1.00 0.00 H new ATOM 384 N LEU A 24 -3.094 4.556 9.237 1.00 0.00 N ATOM 385 CA LEU A 24 -4.115 3.533 9.037 1.00 0.00 C ATOM 386 C LEU A 24 -3.906 2.361 9.991 1.00 0.00 C ATOM 387 O LEU A 24 -2.960 2.352 10.779 1.00 0.00 O ATOM 388 CB LEU A 24 -4.093 3.038 7.590 1.00 0.00 C ATOM 389 CG LEU A 24 -4.254 4.109 6.512 1.00 0.00 C ATOM 390 CD1 LEU A 24 -3.809 3.576 5.159 1.00 0.00 C ATOM 391 CD2 LEU A 24 -5.696 4.591 6.449 1.00 0.00 C ATOM 0 H LEU A 24 -2.157 4.279 8.944 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.087 3.979 9.247 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.150 2.518 7.419 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.889 2.304 7.466 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.620 4.957 6.772 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.931 4.353 4.404 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.761 3.282 5.211 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.416 2.711 4.891 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.791 5.353 5.676 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.350 3.752 6.214 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.981 5.014 7.412 1.00 0.00 H new ATOM 403 N GLU A 25 -4.792 1.374 9.912 1.00 0.00 N ATOM 404 CA GLU A 25 -4.703 0.197 10.768 1.00 0.00 C ATOM 405 C GLU A 25 -3.640 -0.770 10.254 1.00 0.00 C ATOM 406 O GLU A 25 -3.757 -1.314 9.155 1.00 0.00 O ATOM 407 CB GLU A 25 -6.057 -0.511 10.843 1.00 0.00 C ATOM 408 CG GLU A 25 -6.030 -1.792 11.659 1.00 0.00 C ATOM 409 CD GLU A 25 -7.400 -2.181 12.180 1.00 0.00 C ATOM 410 OE1 GLU A 25 -8.340 -2.277 11.362 1.00 0.00 O ATOM 411 OE2 GLU A 25 -7.533 -2.390 13.403 1.00 0.00 O ATOM 0 H GLU A 25 -5.580 1.366 9.264 1.00 0.00 H new ATOM 0 HA GLU A 25 -4.418 0.527 11.767 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.790 0.170 11.276 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.394 -0.741 9.832 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -5.636 -2.601 11.045 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.347 -1.668 12.500 1.00 0.00 H new ATOM 418 N THR A 26 -2.600 -0.978 11.056 1.00 0.00 N ATOM 419 CA THR A 26 -1.515 -1.877 10.683 1.00 0.00 C ATOM 420 C THR A 26 -1.744 -3.277 11.241 1.00 0.00 C ATOM 421 O THR A 26 -0.810 -3.935 11.698 1.00 0.00 O ATOM 422 CB THR A 26 -0.155 -1.354 11.184 1.00 0.00 C ATOM 423 OG1 THR A 26 -0.149 -1.297 12.615 1.00 0.00 O ATOM 424 CG2 THR A 26 0.136 0.027 10.615 1.00 0.00 C ATOM 0 H THR A 26 -2.487 -0.536 11.968 1.00 0.00 H new ATOM 0 HA THR A 26 -1.501 -1.920 9.594 1.00 0.00 H new ATOM 0 HB THR A 26 0.621 -2.040 10.845 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.719 -0.965 12.926 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.101 0.376 10.982 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.159 -0.026 9.527 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.644 0.721 10.928 1.00 0.00 H new ATOM 432 N LYS A 27 -2.993 -3.728 11.199 1.00 0.00 N ATOM 433 CA LYS A 27 -3.347 -5.052 11.698 1.00 0.00 C ATOM 434 C LYS A 27 -3.833 -5.949 10.564 1.00 0.00 C ATOM 435 O LYS A 27 -4.693 -5.558 9.776 1.00 0.00 O ATOM 436 CB LYS A 27 -4.428 -4.941 12.775 1.00 0.00 C ATOM 437 CG LYS A 27 -3.932 -4.333 14.075 1.00 0.00 C ATOM 438 CD LYS A 27 -5.086 -3.901 14.965 1.00 0.00 C ATOM 439 CE LYS A 27 -5.764 -5.096 15.618 1.00 0.00 C ATOM 440 NZ LYS A 27 -4.886 -5.746 16.630 1.00 0.00 N ATOM 0 H LYS A 27 -3.778 -3.196 10.824 1.00 0.00 H new ATOM 0 HA LYS A 27 -2.454 -5.500 12.134 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.250 -4.337 12.392 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -4.830 -5.934 12.978 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.315 -5.059 14.605 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.298 -3.474 13.857 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -4.718 -3.224 15.736 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.815 -3.346 14.374 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.690 -4.773 16.094 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.036 -5.823 14.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -5.460 -6.355 17.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.167 -6.322 16.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.417 -5.016 17.203 1.00 0.00 H new ATOM 454 N GLY A 28 -3.277 -7.154 10.489 1.00 0.00 N ATOM 455 CA GLY A 28 -3.667 -8.088 9.449 1.00 0.00 C ATOM 456 C GLY A 28 -2.483 -8.594 8.649 1.00 0.00 C ATOM 457 O GLY A 28 -1.343 -8.207 8.905 1.00 0.00 O ATOM 0 H GLY A 28 -2.563 -7.500 11.130 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -4.184 -8.934 9.901 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -4.375 -7.603 8.777 1.00 0.00 H new ATOM 461 N ILE A 29 -2.753 -9.462 7.681 1.00 0.00 N ATOM 462 CA ILE A 29 -1.701 -10.022 6.842 1.00 0.00 C ATOM 463 C ILE A 29 -1.388 -9.104 5.665 1.00 0.00 C ATOM 464 O ILE A 29 -2.065 -8.097 5.452 1.00 0.00 O ATOM 465 CB ILE A 29 -2.089 -11.412 6.305 1.00 0.00 C ATOM 466 CG1 ILE A 29 -3.313 -11.308 5.393 1.00 0.00 C ATOM 467 CG2 ILE A 29 -2.360 -12.369 7.457 1.00 0.00 C ATOM 468 CD1 ILE A 29 -3.525 -12.527 4.523 1.00 0.00 C ATOM 0 H ILE A 29 -3.692 -9.793 7.458 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.815 -10.118 7.470 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.256 -11.804 5.721 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.200 -11.151 6.006 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.207 -10.431 4.755 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.633 -13.347 7.061 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.464 -12.463 8.070 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.178 -11.983 8.066 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.410 -12.382 3.903 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.654 -12.673 3.884 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.663 -13.405 5.154 1.00 0.00 H new ATOM 480 N LYS A 30 -0.360 -9.458 4.902 1.00 0.00 N ATOM 481 CA LYS A 30 0.041 -8.669 3.744 1.00 0.00 C ATOM 482 C LYS A 30 -1.178 -8.189 2.963 1.00 0.00 C ATOM 483 O LYS A 30 -1.332 -6.995 2.708 1.00 0.00 O ATOM 484 CB LYS A 30 0.954 -9.491 2.832 1.00 0.00 C ATOM 485 CG LYS A 30 1.325 -8.781 1.541 1.00 0.00 C ATOM 486 CD LYS A 30 2.265 -9.620 0.693 1.00 0.00 C ATOM 487 CE LYS A 30 3.721 -9.336 1.027 1.00 0.00 C ATOM 488 NZ LYS A 30 4.651 -10.078 0.131 1.00 0.00 N ATOM 0 H LYS A 30 0.211 -10.287 5.065 1.00 0.00 H new ATOM 0 HA LYS A 30 0.587 -7.796 4.102 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.866 -9.740 3.374 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.460 -10.432 2.590 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.421 -8.560 0.973 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.797 -7.826 1.773 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.054 -10.677 0.852 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.086 -9.414 -0.362 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.911 -8.266 0.942 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.917 -9.613 2.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.634 -9.857 0.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.488 -11.100 0.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.482 -9.795 -0.855 1.00 0.00 H new ATOM 502 N GLN A 31 -2.041 -9.128 2.587 1.00 0.00 N ATOM 503 CA GLN A 31 -3.246 -8.800 1.836 1.00 0.00 C ATOM 504 C GLN A 31 -4.056 -7.723 2.550 1.00 0.00 C ATOM 505 O GLN A 31 -4.563 -6.794 1.921 1.00 0.00 O ATOM 506 CB GLN A 31 -4.104 -10.051 1.635 1.00 0.00 C ATOM 507 CG GLN A 31 -5.461 -9.764 1.012 1.00 0.00 C ATOM 508 CD GLN A 31 -6.025 -10.959 0.269 1.00 0.00 C ATOM 509 OE1 GLN A 31 -5.712 -12.107 0.586 1.00 0.00 O ATOM 510 NE2 GLN A 31 -6.863 -10.695 -0.728 1.00 0.00 N ATOM 0 H GLN A 31 -1.928 -10.121 2.790 1.00 0.00 H new ATOM 0 HA GLN A 31 -2.943 -8.416 0.862 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -3.564 -10.754 1.001 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -4.252 -10.539 2.598 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -6.159 -9.464 1.793 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -5.371 -8.923 0.325 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -7.095 -9.728 -0.957 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -7.274 -11.459 -1.264 1.00 0.00 H new ATOM 519 N ASP A 32 -4.175 -7.854 3.866 1.00 0.00 N ATOM 520 CA ASP A 32 -4.923 -6.892 4.667 1.00 0.00 C ATOM 521 C ASP A 32 -4.298 -5.504 4.572 1.00 0.00 C ATOM 522 O ASP A 32 -5.001 -4.503 4.427 1.00 0.00 O ATOM 523 CB ASP A 32 -4.976 -7.343 6.127 1.00 0.00 C ATOM 524 CG ASP A 32 -5.989 -8.447 6.356 1.00 0.00 C ATOM 525 OD1 ASP A 32 -6.092 -9.346 5.494 1.00 0.00 O ATOM 526 OD2 ASP A 32 -6.678 -8.414 7.396 1.00 0.00 O ATOM 0 H ASP A 32 -3.763 -8.618 4.402 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.939 -6.841 4.274 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -3.989 -7.690 6.433 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -5.224 -6.490 6.759 1.00 0.00 H new ATOM 531 N LEU A 33 -2.973 -5.450 4.656 1.00 0.00 N ATOM 532 CA LEU A 33 -2.252 -4.184 4.581 1.00 0.00 C ATOM 533 C LEU A 33 -2.406 -3.551 3.202 1.00 0.00 C ATOM 534 O LEU A 33 -2.709 -2.363 3.084 1.00 0.00 O ATOM 535 CB LEU A 33 -0.771 -4.400 4.894 1.00 0.00 C ATOM 536 CG LEU A 33 -0.420 -4.615 6.367 1.00 0.00 C ATOM 537 CD1 LEU A 33 0.938 -5.287 6.499 1.00 0.00 C ATOM 538 CD2 LEU A 33 -0.437 -3.291 7.118 1.00 0.00 C ATOM 0 H LEU A 33 -2.376 -6.268 4.776 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.678 -3.506 5.321 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.423 -5.264 4.329 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.214 -3.536 4.531 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.171 -5.270 6.808 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.171 -5.432 7.554 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.916 -6.254 5.996 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.701 -4.657 6.042 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.185 -3.463 8.164 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.293 -2.613 6.676 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.431 -2.848 7.052 1.00 0.00 H new ATOM 550 N ILE A 34 -2.198 -4.352 2.163 1.00 0.00 N ATOM 551 CA ILE A 34 -2.316 -3.870 0.792 1.00 0.00 C ATOM 552 C ILE A 34 -3.744 -3.431 0.486 1.00 0.00 C ATOM 553 O ILE A 34 -3.968 -2.363 -0.084 1.00 0.00 O ATOM 554 CB ILE A 34 -1.894 -4.949 -0.222 1.00 0.00 C ATOM 555 CG1 ILE A 34 -0.412 -5.291 -0.049 1.00 0.00 C ATOM 556 CG2 ILE A 34 -2.171 -4.478 -1.642 1.00 0.00 C ATOM 557 CD1 ILE A 34 -0.027 -6.626 -0.645 1.00 0.00 C ATOM 0 H ILE A 34 -1.947 -5.337 2.244 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.647 -3.014 0.699 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.480 -5.849 -0.037 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.190 -4.509 -0.512 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.170 -5.293 1.014 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.867 -5.251 -2.348 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.236 -4.279 -1.758 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -1.608 -3.566 -1.839 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.037 -6.803 -0.485 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.602 -7.418 -0.165 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.238 -6.621 -1.714 1.00 0.00 H new ATOM 569 N HIS A 35 -4.708 -4.263 0.868 1.00 0.00 N ATOM 570 CA HIS A 35 -6.116 -3.960 0.637 1.00 0.00 C ATOM 571 C HIS A 35 -6.479 -2.592 1.207 1.00 0.00 C ATOM 572 O HIS A 35 -7.157 -1.797 0.556 1.00 0.00 O ATOM 573 CB HIS A 35 -7.001 -5.038 1.263 1.00 0.00 C ATOM 574 CG HIS A 35 -8.327 -5.193 0.583 1.00 0.00 C ATOM 575 ND1 HIS A 35 -9.461 -5.628 1.237 1.00 0.00 N ATOM 576 CD2 HIS A 35 -8.697 -4.967 -0.699 1.00 0.00 C ATOM 577 CE1 HIS A 35 -10.470 -5.664 0.385 1.00 0.00 C ATOM 578 NE2 HIS A 35 -10.033 -5.267 -0.796 1.00 0.00 N ATOM 0 H HIS A 35 -4.540 -5.152 1.339 1.00 0.00 H new ATOM 0 HA HIS A 35 -6.286 -3.941 -0.440 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -6.474 -5.991 1.234 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.166 -4.796 2.313 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -8.060 -4.616 -1.497 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -11.481 -5.967 0.615 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -10.597 -5.195 -1.643 1.00 0.00 H new ATOM 586 N ARG A 36 -6.023 -2.326 2.427 1.00 0.00 N ATOM 587 CA ARG A 36 -6.301 -1.056 3.086 1.00 0.00 C ATOM 588 C ARG A 36 -5.558 0.087 2.400 1.00 0.00 C ATOM 589 O ARG A 36 -6.103 1.178 2.222 1.00 0.00 O ATOM 590 CB ARG A 36 -5.903 -1.124 4.562 1.00 0.00 C ATOM 591 CG ARG A 36 -6.642 -0.127 5.439 1.00 0.00 C ATOM 592 CD ARG A 36 -6.136 -0.164 6.872 1.00 0.00 C ATOM 593 NE ARG A 36 -6.837 -1.162 7.676 1.00 0.00 N ATOM 594 CZ ARG A 36 -6.494 -2.444 7.718 1.00 0.00 C ATOM 595 NH1 ARG A 36 -5.465 -2.882 7.006 1.00 0.00 N ATOM 596 NH2 ARG A 36 -7.182 -3.292 8.473 1.00 0.00 N ATOM 0 H ARG A 36 -5.460 -2.973 2.979 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.372 -0.866 3.014 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -6.091 -2.131 4.934 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.831 -0.947 4.649 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -6.518 0.877 5.034 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -7.709 -0.348 5.423 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.068 -0.383 6.874 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -6.261 0.819 7.326 1.00 0.00 H new ATOM 0 HE ARG A 36 -7.633 -0.857 8.236 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.935 -2.234 6.424 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.204 -3.867 7.040 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -7.975 -2.959 9.021 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -6.918 -4.277 8.505 1.00 0.00 H new ATOM 610 N LEU A 37 -4.313 -0.170 2.017 1.00 0.00 N ATOM 611 CA LEU A 37 -3.494 0.837 1.351 1.00 0.00 C ATOM 612 C LEU A 37 -4.120 1.257 0.025 1.00 0.00 C ATOM 613 O LEU A 37 -4.171 2.444 -0.299 1.00 0.00 O ATOM 614 CB LEU A 37 -2.082 0.298 1.113 1.00 0.00 C ATOM 615 CG LEU A 37 -1.237 0.055 2.364 1.00 0.00 C ATOM 616 CD1 LEU A 37 -0.203 -1.031 2.107 1.00 0.00 C ATOM 617 CD2 LEU A 37 -0.560 1.343 2.809 1.00 0.00 C ATOM 0 H LEU A 37 -3.848 -1.067 2.156 1.00 0.00 H new ATOM 0 HA LEU A 37 -3.438 1.712 1.999 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -2.161 -0.640 0.564 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -1.550 1.000 0.470 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.896 -0.281 3.164 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.389 -1.190 3.008 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -0.709 -1.958 1.836 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.452 -0.724 1.292 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.037 1.151 3.701 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.086 1.709 2.011 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.318 2.093 3.034 1.00 0.00 H new ATOM 629 N GLN A 38 -4.597 0.277 -0.736 1.00 0.00 N ATOM 630 CA GLN A 38 -5.221 0.547 -2.026 1.00 0.00 C ATOM 631 C GLN A 38 -6.509 1.345 -1.851 1.00 0.00 C ATOM 632 O GLN A 38 -6.755 2.311 -2.572 1.00 0.00 O ATOM 633 CB GLN A 38 -5.514 -0.764 -2.758 1.00 0.00 C ATOM 634 CG GLN A 38 -4.372 -1.235 -3.643 1.00 0.00 C ATOM 635 CD GLN A 38 -4.192 -0.369 -4.874 1.00 0.00 C ATOM 636 OE1 GLN A 38 -4.504 0.822 -4.861 1.00 0.00 O ATOM 637 NE2 GLN A 38 -3.687 -0.965 -5.948 1.00 0.00 N ATOM 0 H GLN A 38 -4.563 -0.710 -0.482 1.00 0.00 H new ATOM 0 HA GLN A 38 -4.526 1.140 -2.621 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -5.737 -1.538 -2.024 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -6.408 -0.637 -3.369 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -3.447 -1.236 -3.066 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -4.557 -2.264 -3.951 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -3.442 -1.955 -5.914 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -3.544 -0.433 -6.806 1.00 0.00 H new ATOM 646 N ALA A 39 -7.328 0.933 -0.889 1.00 0.00 N ATOM 647 CA ALA A 39 -8.590 1.610 -0.618 1.00 0.00 C ATOM 648 C ALA A 39 -8.364 3.082 -0.292 1.00 0.00 C ATOM 649 O ALA A 39 -9.133 3.947 -0.714 1.00 0.00 O ATOM 650 CB ALA A 39 -9.325 0.921 0.523 1.00 0.00 C ATOM 0 H ALA A 39 -7.140 0.133 -0.284 1.00 0.00 H new ATOM 0 HA ALA A 39 -9.204 1.554 -1.517 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -10.266 1.437 0.714 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -9.528 -0.115 0.252 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.708 0.946 1.421 1.00 0.00 H new ATOM 656 N TYR A 40 -7.306 3.361 0.462 1.00 0.00 N ATOM 657 CA TYR A 40 -6.981 4.729 0.847 1.00 0.00 C ATOM 658 C TYR A 40 -6.523 5.541 -0.360 1.00 0.00 C ATOM 659 O TYR A 40 -6.854 6.720 -0.493 1.00 0.00 O ATOM 660 CB TYR A 40 -5.893 4.733 1.922 1.00 0.00 C ATOM 661 CG TYR A 40 -5.315 6.104 2.193 1.00 0.00 C ATOM 662 CD1 TYR A 40 -6.003 7.027 2.971 1.00 0.00 C ATOM 663 CD2 TYR A 40 -4.083 6.476 1.671 1.00 0.00 C ATOM 664 CE1 TYR A 40 -5.480 8.281 3.221 1.00 0.00 C ATOM 665 CE2 TYR A 40 -3.551 7.727 1.917 1.00 0.00 C ATOM 666 CZ TYR A 40 -4.253 8.626 2.692 1.00 0.00 C ATOM 667 OH TYR A 40 -3.728 9.874 2.939 1.00 0.00 O ATOM 0 H TYR A 40 -6.659 2.658 0.819 1.00 0.00 H new ATOM 0 HA TYR A 40 -7.883 5.190 1.250 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -6.307 4.333 2.848 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -5.089 4.063 1.616 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -6.963 6.760 3.387 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -3.531 5.775 1.062 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -6.028 8.987 3.827 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -2.591 7.999 1.505 1.00 0.00 H new ATOM 0 HH TYR A 40 -2.858 9.957 2.496 1.00 0.00 H new ATOM 677 N LEU A 41 -5.759 4.901 -1.239 1.00 0.00 N ATOM 678 CA LEU A 41 -5.255 5.562 -2.438 1.00 0.00 C ATOM 679 C LEU A 41 -6.398 5.932 -3.378 1.00 0.00 C ATOM 680 O LEU A 41 -6.443 7.042 -3.908 1.00 0.00 O ATOM 681 CB LEU A 41 -4.257 4.656 -3.162 1.00 0.00 C ATOM 682 CG LEU A 41 -2.847 4.606 -2.574 1.00 0.00 C ATOM 683 CD1 LEU A 41 -2.051 3.466 -3.190 1.00 0.00 C ATOM 684 CD2 LEU A 41 -2.132 5.933 -2.786 1.00 0.00 C ATOM 0 H LEU A 41 -5.475 3.926 -1.144 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.750 6.478 -2.133 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.660 3.643 -3.175 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.185 4.984 -4.199 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.929 4.427 -1.502 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.050 3.447 -2.759 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.553 2.520 -2.986 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -1.979 3.613 -4.268 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.130 5.878 -2.361 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -2.062 6.142 -3.853 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.691 6.730 -2.296 1.00 0.00 H new ATOM 696 N GLU A 42 -7.320 4.996 -3.578 1.00 0.00 N ATOM 697 CA GLU A 42 -8.464 5.226 -4.453 1.00 0.00 C ATOM 698 C GLU A 42 -9.432 6.228 -3.831 1.00 0.00 C ATOM 699 O GLU A 42 -9.961 7.102 -4.516 1.00 0.00 O ATOM 700 CB GLU A 42 -9.188 3.909 -4.737 1.00 0.00 C ATOM 701 CG GLU A 42 -9.757 3.245 -3.494 1.00 0.00 C ATOM 702 CD GLU A 42 -10.384 1.897 -3.787 1.00 0.00 C ATOM 703 OE1 GLU A 42 -9.663 1.000 -4.274 1.00 0.00 O ATOM 704 OE2 GLU A 42 -11.596 1.737 -3.531 1.00 0.00 O ATOM 0 H GLU A 42 -7.298 4.072 -3.147 1.00 0.00 H new ATOM 0 HA GLU A 42 -8.095 5.639 -5.392 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -9.998 4.095 -5.442 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -8.495 3.221 -5.221 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -8.963 3.120 -2.758 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -10.505 3.900 -3.047 1.00 0.00 H new ATOM 711 N GLU A 43 -9.659 6.092 -2.528 1.00 0.00 N ATOM 712 CA GLU A 43 -10.564 6.985 -1.814 1.00 0.00 C ATOM 713 C GLU A 43 -10.025 8.412 -1.802 1.00 0.00 C ATOM 714 O GLU A 43 -10.771 9.372 -1.999 1.00 0.00 O ATOM 715 CB GLU A 43 -10.773 6.495 -0.379 1.00 0.00 C ATOM 716 CG GLU A 43 -12.083 6.956 0.237 1.00 0.00 C ATOM 717 CD GLU A 43 -12.159 6.673 1.725 1.00 0.00 C ATOM 718 OE1 GLU A 43 -11.714 7.530 2.516 1.00 0.00 O ATOM 719 OE2 GLU A 43 -12.665 5.593 2.098 1.00 0.00 O ATOM 0 H GLU A 43 -9.229 5.373 -1.946 1.00 0.00 H new ATOM 0 HA GLU A 43 -11.521 6.982 -2.335 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -10.739 5.406 -0.368 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -9.947 6.846 0.240 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -12.203 8.026 0.068 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -12.912 6.459 -0.267 1.00 0.00 H new