USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 270 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 Set 1.1: A 23 ASN : amide:sc= -0.144 X(o=-0.13,f=-0.57) USER MOD Set 1.2: A 36 LYS NZ :NH3+ 167:sc= 0.0173 (180deg=0) USER MOD Set 2.1: A 15 HIS : no HD1:sc= 0.525 K(o=1.6,f=-5.2!) USER MOD Set 2.2: A 22 TYR OH : rot -165:sc= 1.09 USER MOD Single : A 3 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.157) USER MOD Single : A 9 THR OG1 : rot 11:sc= 0.401 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot -30:sc= 0.6 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 139:sc= 0.566 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 39 N LYS A 3 -3.221 -2.747 -8.711 1.00 0.00 N ATOM 40 CA LYS A 3 -3.480 -3.661 -9.853 1.00 0.00 C ATOM 41 C LYS A 3 -2.513 -3.345 -11.090 1.00 0.00 C ATOM 42 O LYS A 3 -2.891 -2.576 -11.959 1.00 0.00 O ATOM 43 CB LYS A 3 -5.010 -3.632 -10.199 1.00 0.00 C ATOM 44 CG LYS A 3 -5.590 -4.802 -11.011 1.00 0.00 C ATOM 45 CD LYS A 3 -7.139 -4.578 -11.180 1.00 0.00 C ATOM 46 CE LYS A 3 -7.832 -5.855 -11.717 1.00 0.00 C ATOM 47 NZ LYS A 3 -7.907 -6.810 -10.610 1.00 0.00 N ATOM 0 HA LYS A 3 -3.237 -4.687 -9.576 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.563 -3.570 -9.262 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -5.210 -2.712 -10.749 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -5.108 -4.861 -11.987 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -5.398 -5.747 -10.503 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -7.576 -4.299 -10.221 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -7.317 -3.749 -11.865 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -8.829 -5.622 -12.091 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -7.269 -6.276 -12.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -8.604 -7.548 -10.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.975 -7.247 -10.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -8.195 -6.314 -9.743 1.00 0.00 H new ATOM 60 N CYS A 4 -1.335 -3.920 -11.043 1.00 0.00 N ATOM 61 CA CYS A 4 -0.209 -3.392 -11.886 1.00 0.00 C ATOM 62 C CYS A 4 -0.100 -4.145 -13.271 1.00 0.00 C ATOM 63 O CYS A 4 -0.797 -5.185 -13.386 1.00 0.00 O ATOM 64 CB CYS A 4 0.987 -3.228 -10.866 1.00 0.00 C ATOM 65 SG CYS A 4 0.350 -2.070 -9.619 1.00 0.00 S ATOM 0 H CYS A 4 -1.103 -4.726 -10.463 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.313 -2.405 -12.336 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.263 -4.183 -10.419 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.878 -2.836 -11.356 1.00 0.00 H new ATOM 70 N PRO A 5 0.645 -3.618 -14.275 1.00 0.00 N ATOM 71 CA PRO A 5 1.898 -2.804 -14.077 1.00 0.00 C ATOM 72 C PRO A 5 1.816 -1.269 -13.768 1.00 0.00 C ATOM 73 O PRO A 5 2.782 -0.708 -13.229 1.00 0.00 O ATOM 74 CB PRO A 5 2.692 -3.084 -15.353 1.00 0.00 C ATOM 75 CG PRO A 5 2.176 -4.444 -15.861 1.00 0.00 C ATOM 76 CD PRO A 5 0.699 -4.276 -15.558 1.00 0.00 C ATOM 0 HA PRO A 5 2.345 -3.118 -13.134 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.534 -2.301 -16.095 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.762 -3.120 -15.151 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.372 -4.597 -16.922 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.620 -5.286 -15.330 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.205 -3.681 -16.326 1.00 0.00 H new ATOM 0 HD3 PRO A 5 0.192 -5.240 -15.527 1.00 0.00 H new ATOM 84 N GLY A 6 0.823 -0.541 -14.080 1.00 0.00 N ATOM 85 CA GLY A 6 0.652 0.898 -13.765 1.00 0.00 C ATOM 86 C GLY A 6 -0.596 1.151 -12.875 1.00 0.00 C ATOM 87 O GLY A 6 -1.714 0.872 -13.293 1.00 0.00 O ATOM 0 H GLY A 6 0.029 -0.917 -14.598 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.542 1.267 -13.255 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.558 1.464 -14.692 1.00 0.00 H new ATOM 91 N ARG A 7 -0.424 1.600 -11.656 1.00 0.00 N ATOM 92 CA ARG A 7 -1.517 1.920 -10.713 1.00 0.00 C ATOM 93 C ARG A 7 -0.957 2.698 -9.467 1.00 0.00 C ATOM 94 O ARG A 7 -0.051 2.277 -8.777 1.00 0.00 O ATOM 95 CB ARG A 7 -2.466 0.707 -10.395 1.00 0.00 C ATOM 96 CG ARG A 7 -3.551 1.104 -9.370 1.00 0.00 C ATOM 97 CD ARG A 7 -4.979 0.464 -9.385 1.00 0.00 C ATOM 98 NE ARG A 7 -5.529 0.574 -7.970 1.00 0.00 N ATOM 99 CZ ARG A 7 -6.342 -0.214 -7.334 1.00 0.00 C ATOM 100 NH1 ARG A 7 -6.960 -1.183 -7.905 1.00 0.00 N ATOM 101 NH2 ARG A 7 -6.577 0.044 -6.056 1.00 0.00 N ATOM 0 H ARG A 7 0.502 1.765 -11.261 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.202 2.606 -11.210 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.939 0.360 -11.314 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.880 -0.125 -10.005 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.133 0.917 -8.381 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.688 2.182 -9.459 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.627 0.982 -10.092 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.932 -0.578 -9.701 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.212 1.388 -7.443 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.822 -1.360 -8.900 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.589 -1.776 -7.364 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.125 0.839 -5.605 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.210 -0.553 -5.523 1.00 0.00 H new ATOM 114 N CYS A 8 -1.349 3.958 -9.248 1.00 0.00 N ATOM 115 CA CYS A 8 -1.450 4.513 -7.758 1.00 0.00 C ATOM 116 C CYS A 8 -2.941 4.900 -7.362 1.00 0.00 C ATOM 117 O CYS A 8 -3.466 4.578 -6.316 1.00 0.00 O ATOM 118 CB CYS A 8 -0.543 5.710 -7.542 1.00 0.00 C ATOM 119 SG CYS A 8 0.049 6.008 -5.862 1.00 0.00 S ATOM 0 H CYS A 8 -1.600 4.625 -9.978 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.121 3.700 -7.111 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.326 5.596 -8.191 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.075 6.601 -7.875 1.00 0.00 H new ATOM 124 N THR A 9 -3.733 5.638 -8.230 1.00 0.00 N ATOM 125 CA THR A 9 -4.907 4.889 -8.920 1.00 0.00 C ATOM 126 C THR A 9 -4.747 4.934 -10.514 1.00 0.00 C ATOM 127 O THR A 9 -4.447 3.902 -11.115 1.00 0.00 O ATOM 128 CB THR A 9 -6.289 5.368 -8.318 1.00 0.00 C ATOM 129 OG1 THR A 9 -6.353 5.152 -6.940 1.00 0.00 O ATOM 130 CG2 THR A 9 -7.442 4.513 -8.896 1.00 0.00 C ATOM 0 H THR A 9 -3.621 6.625 -8.461 1.00 0.00 H new ATOM 0 HA THR A 9 -4.883 3.822 -8.697 1.00 0.00 H new ATOM 0 HB THR A 9 -6.376 6.427 -8.562 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.463 4.917 -6.604 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.390 4.849 -8.476 1.00 0.00 H new ATOM 0 HG22 THR A 9 -7.467 4.621 -9.980 1.00 0.00 H new ATOM 0 HG23 THR A 9 -7.283 3.466 -8.639 1.00 0.00 H new ATOM 138 N LEU A 10 -5.035 6.124 -11.244 1.00 0.00 N ATOM 139 CA LEU A 10 -4.763 6.222 -12.703 1.00 0.00 C ATOM 140 C LEU A 10 -3.248 6.286 -13.234 1.00 0.00 C ATOM 141 O LEU A 10 -2.399 5.804 -12.487 1.00 0.00 O ATOM 142 CB LEU A 10 -5.764 7.197 -13.298 1.00 0.00 C ATOM 143 CG LEU A 10 -5.783 8.732 -12.990 1.00 0.00 C ATOM 144 CD1 LEU A 10 -4.453 9.386 -13.337 1.00 0.00 C ATOM 145 CD2 LEU A 10 -6.956 9.385 -13.636 1.00 0.00 C ATOM 0 H LEU A 10 -5.435 6.966 -10.830 1.00 0.00 H new ATOM 0 HA LEU A 10 -4.926 5.228 -13.120 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -5.671 7.105 -14.380 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -6.751 6.821 -13.030 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.906 8.873 -11.916 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.501 10.451 -13.111 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.657 8.926 -12.751 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.246 9.250 -14.399 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.950 10.451 -13.409 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.902 9.243 -14.715 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.875 8.939 -13.257 1.00 0.00 H new ATOM 157 N LYS A 11 -2.968 6.769 -14.473 1.00 0.00 N ATOM 158 CA LYS A 11 -1.621 6.911 -15.067 1.00 0.00 C ATOM 159 C LYS A 11 -0.876 8.280 -14.905 1.00 0.00 C ATOM 160 O LYS A 11 -1.416 9.229 -14.302 1.00 0.00 O ATOM 161 CB LYS A 11 -1.759 6.371 -16.559 1.00 0.00 C ATOM 162 CG LYS A 11 -1.821 4.822 -16.599 1.00 0.00 C ATOM 163 CD LYS A 11 -1.999 4.377 -18.053 1.00 0.00 C ATOM 164 CE LYS A 11 -2.331 2.852 -18.248 1.00 0.00 C ATOM 165 NZ LYS A 11 -3.675 2.493 -17.735 1.00 0.00 N ATOM 0 H LYS A 11 -3.705 7.081 -15.106 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.916 6.319 -14.484 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.659 6.784 -17.015 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.913 6.718 -17.152 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.908 4.396 -16.182 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.649 4.461 -15.989 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.798 4.967 -18.502 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.086 4.607 -18.602 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.272 2.603 -19.308 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.578 2.251 -17.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.845 1.478 -17.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.726 2.704 -16.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.398 3.045 -18.240 1.00 0.00 H new ATOM 178 N CYS A 12 0.407 8.428 -15.261 1.00 0.00 N ATOM 179 CA CYS A 12 1.387 9.525 -14.819 1.00 0.00 C ATOM 180 C CYS A 12 1.310 10.901 -15.532 1.00 0.00 C ATOM 181 O CYS A 12 0.835 11.078 -16.637 1.00 0.00 O ATOM 182 CB CYS A 12 2.801 8.911 -14.730 1.00 0.00 C ATOM 183 SG CYS A 12 3.218 8.676 -13.024 1.00 0.00 S ATOM 0 H CYS A 12 0.850 7.768 -15.900 1.00 0.00 H new ATOM 0 HA CYS A 12 1.060 9.848 -13.830 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.833 7.959 -15.260 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.528 9.567 -15.209 1.00 0.00 H new ATOM 188 N GLY A 13 1.743 11.961 -14.860 1.00 0.00 N ATOM 189 CA GLY A 13 1.417 13.397 -15.243 1.00 0.00 C ATOM 190 C GLY A 13 2.506 14.392 -14.783 1.00 0.00 C ATOM 191 O GLY A 13 3.390 14.782 -15.541 1.00 0.00 O ATOM 0 H GLY A 13 2.331 11.887 -14.030 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.301 13.464 -16.325 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.461 13.680 -14.802 1.00 0.00 H new ATOM 195 N LYS A 14 2.394 14.757 -13.434 1.00 0.00 N ATOM 196 CA LYS A 14 3.253 15.848 -12.896 1.00 0.00 C ATOM 197 C LYS A 14 4.840 15.617 -12.724 1.00 0.00 C ATOM 198 O LYS A 14 5.547 16.509 -13.131 1.00 0.00 O ATOM 199 CB LYS A 14 2.468 16.248 -11.618 1.00 0.00 C ATOM 200 CG LYS A 14 1.290 17.226 -11.920 1.00 0.00 C ATOM 201 CD LYS A 14 0.828 17.846 -10.653 1.00 0.00 C ATOM 202 CE LYS A 14 -0.389 18.827 -10.606 1.00 0.00 C ATOM 203 NZ LYS A 14 -0.764 19.141 -9.222 1.00 0.00 N ATOM 0 H LYS A 14 1.756 14.330 -12.762 1.00 0.00 H new ATOM 0 HA LYS A 14 3.380 16.645 -13.629 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.077 15.350 -11.140 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.150 16.715 -10.908 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.613 17.998 -12.619 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.469 16.689 -12.395 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.600 17.029 -9.968 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.680 18.383 -10.236 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.139 19.746 -11.135 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.239 18.382 -11.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.574 19.794 -9.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.025 18.265 -8.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.041 19.587 -8.737 1.00 0.00 H new ATOM 216 N HIS A 15 5.336 14.575 -12.079 1.00 0.00 N ATOM 217 CA HIS A 15 6.764 14.177 -12.200 1.00 0.00 C ATOM 218 C HIS A 15 6.799 12.663 -12.013 1.00 0.00 C ATOM 219 O HIS A 15 6.532 12.161 -10.945 1.00 0.00 O ATOM 220 CB HIS A 15 7.641 14.951 -11.223 1.00 0.00 C ATOM 221 CG HIS A 15 9.136 14.828 -11.502 1.00 0.00 C ATOM 222 ND1 HIS A 15 9.877 14.119 -10.595 1.00 0.00 N ATOM 223 CD2 HIS A 15 9.880 15.465 -12.539 1.00 0.00 C ATOM 224 CE1 HIS A 15 11.153 14.502 -11.119 1.00 0.00 C ATOM 225 NE2 HIS A 15 11.223 15.264 -12.264 1.00 0.00 N ATOM 0 H HIS A 15 4.786 13.977 -11.462 1.00 0.00 H new ATOM 0 HA HIS A 15 7.182 14.427 -13.175 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.361 16.004 -11.255 1.00 0.00 H new ATOM 0 HB3 HIS A 15 7.440 14.598 -10.212 1.00 0.00 H new ATOM 0 HD2 HIS A 15 9.472 16.004 -13.382 1.00 0.00 H new ATOM 0 HE1 HIS A 15 12.059 14.194 -10.618 1.00 0.00 H new ATOM 0 HE2 HIS A 15 12.044 15.592 -12.773 1.00 0.00 H new ATOM 233 N GLU A 16 6.909 11.939 -13.146 1.00 0.00 N ATOM 234 CA GLU A 16 6.292 10.594 -13.322 1.00 0.00 C ATOM 235 C GLU A 16 7.165 9.441 -12.575 1.00 0.00 C ATOM 236 O GLU A 16 8.212 9.026 -13.106 1.00 0.00 O ATOM 237 CB GLU A 16 6.275 10.303 -14.841 1.00 0.00 C ATOM 238 CG GLU A 16 5.609 11.358 -15.762 1.00 0.00 C ATOM 239 CD GLU A 16 6.542 12.402 -16.348 1.00 0.00 C ATOM 240 OE1 GLU A 16 7.362 12.031 -17.161 1.00 0.00 O ATOM 241 OE2 GLU A 16 6.335 13.657 -15.924 1.00 0.00 O ATOM 0 H GLU A 16 7.424 12.262 -13.965 1.00 0.00 H new ATOM 0 HA GLU A 16 5.291 10.588 -12.890 1.00 0.00 H new ATOM 0 HB2 GLU A 16 7.306 10.171 -15.170 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.766 9.351 -14.996 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.115 10.837 -16.582 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.831 11.870 -15.195 1.00 0.00 H new ATOM 249 N ARG A 17 6.657 8.959 -11.446 1.00 0.00 N ATOM 250 CA ARG A 17 7.520 8.364 -10.388 1.00 0.00 C ATOM 251 C ARG A 17 7.226 6.980 -9.757 1.00 0.00 C ATOM 252 O ARG A 17 6.202 6.821 -9.123 1.00 0.00 O ATOM 253 CB ARG A 17 7.720 9.391 -9.268 1.00 0.00 C ATOM 254 CG ARG A 17 9.046 9.247 -8.559 1.00 0.00 C ATOM 255 CD ARG A 17 10.381 9.948 -8.969 1.00 0.00 C ATOM 256 NE ARG A 17 11.413 9.164 -9.671 1.00 0.00 N ATOM 257 CZ ARG A 17 11.624 9.017 -10.988 1.00 0.00 C ATOM 258 NH1 ARG A 17 10.887 9.618 -11.877 1.00 0.00 N ATOM 259 NH2 ARG A 17 12.468 8.114 -11.383 1.00 0.00 N ATOM 0 H ARG A 17 5.661 8.960 -11.225 1.00 0.00 H new ATOM 0 HA ARG A 17 8.403 8.120 -10.979 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.646 10.395 -9.687 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.914 9.289 -8.542 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.862 9.542 -7.526 1.00 0.00 H new ATOM 0 HG3 ARG A 17 9.263 8.179 -8.552 1.00 0.00 H new ATOM 0 HD2 ARG A 17 10.126 10.798 -9.602 1.00 0.00 H new ATOM 0 HD3 ARG A 17 10.833 10.351 -8.063 1.00 0.00 H new ATOM 0 HE ARG A 17 12.062 8.659 -9.067 1.00 0.00 H new ATOM 0 HH11 ARG A 17 10.121 10.223 -11.580 1.00 0.00 H new ATOM 0 HH12 ARG A 17 11.075 9.484 -12.870 1.00 0.00 H new ATOM 0 HH21 ARG A 17 12.954 7.535 -10.698 1.00 0.00 H new ATOM 0 HH22 ARG A 17 12.646 7.983 -12.379 1.00 0.00 H new ATOM 272 N PRO A 18 8.146 5.972 -9.724 1.00 0.00 N ATOM 273 CA PRO A 18 7.896 4.584 -9.114 1.00 0.00 C ATOM 274 C PRO A 18 7.797 4.509 -7.532 1.00 0.00 C ATOM 275 O PRO A 18 8.775 4.910 -6.910 1.00 0.00 O ATOM 276 CB PRO A 18 9.029 3.726 -9.700 1.00 0.00 C ATOM 277 CG PRO A 18 10.151 4.678 -10.005 1.00 0.00 C ATOM 278 CD PRO A 18 9.462 5.975 -10.350 1.00 0.00 C ATOM 0 HA PRO A 18 6.899 4.229 -9.375 1.00 0.00 H new ATOM 0 HB2 PRO A 18 9.347 2.962 -8.991 1.00 0.00 H new ATOM 0 HB3 PRO A 18 8.701 3.208 -10.601 1.00 0.00 H new ATOM 0 HG2 PRO A 18 10.815 4.797 -9.149 1.00 0.00 H new ATOM 0 HG3 PRO A 18 10.761 4.320 -10.834 1.00 0.00 H new ATOM 0 HD2 PRO A 18 10.049 6.823 -9.997 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.369 6.080 -11.431 1.00 0.00 H new ATOM 286 N THR A 19 6.670 3.992 -6.897 1.00 0.00 N ATOM 287 CA THR A 19 6.480 3.921 -5.407 1.00 0.00 C ATOM 288 C THR A 19 6.425 5.205 -4.545 1.00 0.00 C ATOM 289 O THR A 19 5.642 5.173 -3.578 1.00 0.00 O ATOM 290 CB THR A 19 7.189 2.598 -4.741 1.00 0.00 C ATOM 291 OG1 THR A 19 6.678 1.432 -5.336 1.00 0.00 O ATOM 292 CG2 THR A 19 7.001 2.397 -3.182 1.00 0.00 C ATOM 0 H THR A 19 5.876 3.617 -7.416 1.00 0.00 H new ATOM 0 HA THR A 19 5.402 3.774 -5.349 1.00 0.00 H new ATOM 0 HB THR A 19 8.250 2.773 -4.922 1.00 0.00 H new ATOM 0 HG1 THR A 19 5.754 1.588 -5.621 1.00 0.00 H new ATOM 0 HG21 THR A 19 7.516 1.489 -2.867 1.00 0.00 H new ATOM 0 HG22 THR A 19 7.418 3.253 -2.652 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.939 2.310 -2.952 1.00 0.00 H new ATOM 300 N LEU A 20 7.211 6.232 -4.831 1.00 0.00 N ATOM 301 CA LEU A 20 7.489 7.366 -3.972 1.00 0.00 C ATOM 302 C LEU A 20 6.173 8.192 -3.704 1.00 0.00 C ATOM 303 O LEU A 20 5.477 8.502 -4.685 1.00 0.00 O ATOM 304 CB LEU A 20 8.400 8.420 -4.616 1.00 0.00 C ATOM 305 CG LEU A 20 9.819 8.010 -5.143 1.00 0.00 C ATOM 306 CD1 LEU A 20 10.848 9.166 -5.081 1.00 0.00 C ATOM 307 CD2 LEU A 20 10.557 6.841 -4.511 1.00 0.00 C ATOM 0 H LEU A 20 7.700 6.297 -5.724 1.00 0.00 H new ATOM 0 HA LEU A 20 7.943 6.917 -3.089 1.00 0.00 H new ATOM 0 HB2 LEU A 20 7.854 8.852 -5.455 1.00 0.00 H new ATOM 0 HB3 LEU A 20 8.543 9.216 -3.885 1.00 0.00 H new ATOM 0 HG LEU A 20 9.509 7.708 -6.144 1.00 0.00 H new ATOM 0 HD11 LEU A 20 11.809 8.818 -5.459 1.00 0.00 H new ATOM 0 HD12 LEU A 20 10.497 9.998 -5.691 1.00 0.00 H new ATOM 0 HD13 LEU A 20 10.963 9.496 -4.049 1.00 0.00 H new ATOM 0 HD21 LEU A 20 11.519 6.708 -5.006 1.00 0.00 H new ATOM 0 HD22 LEU A 20 10.718 7.042 -3.452 1.00 0.00 H new ATOM 0 HD23 LEU A 20 9.964 5.933 -4.622 1.00 0.00 H new ATOM 319 N PRO A 21 5.826 8.660 -2.454 1.00 0.00 N ATOM 320 CA PRO A 21 4.572 9.536 -2.178 1.00 0.00 C ATOM 321 C PRO A 21 4.812 11.053 -2.471 1.00 0.00 C ATOM 322 O PRO A 21 5.237 11.760 -1.552 1.00 0.00 O ATOM 323 CB PRO A 21 4.375 9.068 -0.680 1.00 0.00 C ATOM 324 CG PRO A 21 5.741 8.911 -0.132 1.00 0.00 C ATOM 325 CD PRO A 21 6.393 8.089 -1.218 1.00 0.00 C ATOM 0 HA PRO A 21 3.683 9.418 -2.797 1.00 0.00 H new ATOM 0 HB2 PRO A 21 3.806 9.803 -0.111 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.822 8.130 -0.631 1.00 0.00 H new ATOM 0 HG2 PRO A 21 6.239 9.869 0.015 1.00 0.00 H new ATOM 0 HG3 PRO A 21 5.743 8.399 0.830 1.00 0.00 H new ATOM 0 HD2 PRO A 21 7.479 8.178 -1.194 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.158 7.029 -1.118 1.00 0.00 H new ATOM 333 N TYR A 22 4.392 11.508 -3.663 1.00 0.00 N ATOM 334 CA TYR A 22 5.336 12.446 -4.347 1.00 0.00 C ATOM 335 C TYR A 22 4.674 13.651 -5.146 1.00 0.00 C ATOM 336 O TYR A 22 4.719 14.796 -4.681 1.00 0.00 O ATOM 337 CB TYR A 22 6.246 11.530 -5.200 1.00 0.00 C ATOM 338 CG TYR A 22 7.402 12.220 -5.997 1.00 0.00 C ATOM 339 CD1 TYR A 22 8.575 12.427 -5.269 1.00 0.00 C ATOM 340 CD2 TYR A 22 7.363 12.337 -7.388 1.00 0.00 C ATOM 341 CE1 TYR A 22 9.733 12.766 -5.975 1.00 0.00 C ATOM 342 CE2 TYR A 22 8.527 12.716 -8.085 1.00 0.00 C ATOM 343 CZ TYR A 22 9.707 12.939 -7.338 1.00 0.00 C ATOM 344 OH TYR A 22 10.796 13.411 -7.917 1.00 0.00 O ATOM 0 H TYR A 22 3.518 11.286 -4.139 1.00 0.00 H new ATOM 0 HA TYR A 22 5.903 13.015 -3.610 1.00 0.00 H new ATOM 0 HB2 TYR A 22 6.688 10.783 -4.541 1.00 0.00 H new ATOM 0 HB3 TYR A 22 5.617 10.995 -5.911 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.587 12.328 -4.194 1.00 0.00 H new ATOM 0 HD2 TYR A 22 6.447 12.138 -7.925 1.00 0.00 H new ATOM 0 HE1 TYR A 22 10.663 12.894 -5.441 1.00 0.00 H new ATOM 0 HE2 TYR A 22 8.519 12.833 -9.159 1.00 0.00 H new ATOM 0 HH TYR A 22 10.581 13.709 -8.825 1.00 0.00 H new ATOM 354 N ASN A 23 4.450 13.384 -6.464 1.00 0.00 N ATOM 355 CA ASN A 23 4.138 14.428 -7.454 1.00 0.00 C ATOM 356 C ASN A 23 3.311 13.842 -8.644 1.00 0.00 C ATOM 357 O ASN A 23 2.185 14.271 -8.911 1.00 0.00 O ATOM 358 CB ASN A 23 5.275 15.258 -8.117 1.00 0.00 C ATOM 359 CG ASN A 23 5.835 16.328 -7.236 1.00 0.00 C ATOM 360 OD1 ASN A 23 5.498 17.507 -7.395 1.00 0.00 O ATOM 361 ND2 ASN A 23 6.757 16.003 -6.410 1.00 0.00 N ATOM 0 H ASN A 23 4.483 12.443 -6.857 1.00 0.00 H new ATOM 0 HA ASN A 23 3.614 15.126 -6.801 1.00 0.00 H new ATOM 0 HB2 ASN A 23 6.080 14.584 -8.411 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.893 15.715 -9.030 1.00 0.00 H new ATOM 0 HD21 ASN A 23 7.231 16.724 -5.866 1.00 0.00 H new ATOM 0 HD22 ASN A 23 7.018 15.023 -6.296 1.00 0.00 H new ATOM 368 N CYS A 24 3.844 12.889 -9.366 1.00 0.00 N ATOM 369 CA CYS A 24 3.087 11.643 -9.633 1.00 0.00 C ATOM 370 C CYS A 24 2.823 10.772 -8.377 1.00 0.00 C ATOM 371 O CYS A 24 3.378 10.959 -7.289 1.00 0.00 O ATOM 372 CB CYS A 24 3.765 10.903 -10.797 1.00 0.00 C ATOM 373 SG CYS A 24 2.563 10.220 -11.894 1.00 0.00 S ATOM 0 H CYS A 24 4.775 12.927 -9.781 1.00 0.00 H new ATOM 0 HA CYS A 24 2.073 11.906 -9.935 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.412 11.590 -11.342 1.00 0.00 H new ATOM 0 HB3 CYS A 24 4.401 10.108 -10.407 1.00 0.00 H new ATOM 378 N GLY A 25 1.923 9.795 -8.452 1.00 0.00 N ATOM 379 CA GLY A 25 1.041 9.408 -7.315 1.00 0.00 C ATOM 380 C GLY A 25 1.345 9.445 -5.813 1.00 0.00 C ATOM 381 O GLY A 25 2.267 8.738 -5.344 1.00 0.00 O ATOM 0 H GLY A 25 1.772 9.240 -9.294 1.00 0.00 H new ATOM 0 HA2 GLY A 25 0.144 10.016 -7.435 1.00 0.00 H new ATOM 0 HA3 GLY A 25 0.756 8.376 -7.519 1.00 0.00 H new ATOM 385 N LYS A 26 0.517 10.090 -5.049 1.00 0.00 N ATOM 386 CA LYS A 26 0.575 10.108 -3.551 1.00 0.00 C ATOM 387 C LYS A 26 -0.244 8.933 -2.726 1.00 0.00 C ATOM 388 O LYS A 26 -0.654 9.152 -1.579 1.00 0.00 O ATOM 389 CB LYS A 26 0.272 11.493 -2.977 1.00 0.00 C ATOM 390 CG LYS A 26 0.772 11.763 -1.591 1.00 0.00 C ATOM 391 CD LYS A 26 0.769 13.221 -1.150 1.00 0.00 C ATOM 392 CE LYS A 26 -0.624 13.916 -1.201 1.00 0.00 C ATOM 393 NZ LYS A 26 -0.465 15.287 -0.626 1.00 0.00 N ATOM 0 H LYS A 26 -0.252 10.645 -5.424 1.00 0.00 H new ATOM 0 HA LYS A 26 1.618 9.848 -3.373 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.698 12.241 -3.646 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.808 11.637 -2.985 1.00 0.00 H new ATOM 0 HG2 LYS A 26 0.164 11.191 -0.890 1.00 0.00 H new ATOM 0 HG3 LYS A 26 1.791 11.383 -1.514 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.151 13.278 -0.131 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.461 13.778 -1.781 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.988 13.971 -2.227 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.358 13.345 -0.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -1.381 15.780 -0.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.131 15.215 0.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.228 15.821 -1.189 1.00 0.00 H new ATOM 406 N TYR A 27 -0.446 7.810 -3.390 1.00 0.00 N ATOM 407 CA TYR A 27 -1.609 6.878 -3.071 1.00 0.00 C ATOM 408 C TYR A 27 -1.027 5.436 -2.971 1.00 0.00 C ATOM 409 O TYR A 27 -0.208 5.250 -2.054 1.00 0.00 O ATOM 410 CB TYR A 27 -2.739 7.098 -4.164 1.00 0.00 C ATOM 411 CG TYR A 27 -3.124 8.513 -4.505 1.00 0.00 C ATOM 412 CD1 TYR A 27 -3.763 9.368 -3.521 1.00 0.00 C ATOM 413 CD2 TYR A 27 -2.752 8.987 -5.763 1.00 0.00 C ATOM 414 CE1 TYR A 27 -3.766 10.740 -3.796 1.00 0.00 C ATOM 415 CE2 TYR A 27 -2.883 10.373 -6.004 1.00 0.00 C ATOM 416 CZ TYR A 27 -3.382 11.216 -5.007 1.00 0.00 C ATOM 417 OH TYR A 27 -3.475 12.584 -5.239 1.00 0.00 O ATOM 0 H TYR A 27 0.150 7.488 -4.152 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.095 7.079 -2.116 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.415 6.609 -5.083 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.636 6.580 -3.826 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.212 8.967 -2.625 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.378 8.319 -6.525 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -4.080 11.433 -3.030 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.597 10.782 -6.962 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.680 12.888 -5.725 1.00 0.00 H new ATOM 427 N ILE A 28 -1.403 4.438 -3.820 1.00 0.00 N ATOM 428 CA ILE A 28 -0.963 2.920 -3.737 1.00 0.00 C ATOM 429 C ILE A 28 0.044 2.617 -4.891 1.00 0.00 C ATOM 430 O ILE A 28 -0.201 1.856 -5.779 1.00 0.00 O ATOM 431 CB ILE A 28 -2.144 1.890 -3.457 1.00 0.00 C ATOM 432 CG1 ILE A 28 -3.355 2.162 -4.391 1.00 0.00 C ATOM 433 CG2 ILE A 28 -2.576 1.984 -1.983 1.00 0.00 C ATOM 434 CD1 ILE A 28 -3.073 1.677 -5.883 1.00 0.00 C ATOM 0 H ILE A 28 -2.027 4.615 -4.607 1.00 0.00 H new ATOM 0 HA ILE A 28 -0.404 2.744 -2.818 1.00 0.00 H new ATOM 0 HB ILE A 28 -1.781 0.883 -3.663 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -4.236 1.650 -4.003 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -3.581 3.228 -4.392 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -3.385 1.278 -1.795 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.729 1.746 -1.340 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -2.921 2.996 -1.769 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.944 1.885 -6.504 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -2.208 2.208 -6.281 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.873 0.605 -5.886 1.00 0.00 H new ATOM 446 N CYS A 29 1.254 3.226 -4.906 1.00 0.00 N ATOM 447 CA CYS A 29 1.999 3.436 -6.151 1.00 0.00 C ATOM 448 C CYS A 29 2.875 2.254 -6.729 1.00 0.00 C ATOM 449 O CYS A 29 3.876 1.936 -6.140 1.00 0.00 O ATOM 450 CB CYS A 29 2.923 4.655 -5.684 1.00 0.00 C ATOM 451 SG CYS A 29 2.050 6.173 -5.973 1.00 0.00 S ATOM 0 H CYS A 29 1.725 3.575 -4.071 1.00 0.00 H new ATOM 0 HA CYS A 29 1.322 3.576 -6.993 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.172 4.557 -4.627 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.864 4.649 -6.235 1.00 0.00 H new ATOM 456 N CYS A 30 2.508 1.783 -7.897 1.00 0.00 N ATOM 457 CA CYS A 30 3.308 1.010 -8.897 1.00 0.00 C ATOM 458 C CYS A 30 4.250 2.012 -9.694 1.00 0.00 C ATOM 459 O CYS A 30 5.033 2.704 -9.064 1.00 0.00 O ATOM 460 CB CYS A 30 2.383 0.248 -9.734 1.00 0.00 C ATOM 461 SG CYS A 30 1.907 -1.223 -8.841 1.00 0.00 S ATOM 0 H CYS A 30 1.555 1.930 -8.231 1.00 0.00 H new ATOM 0 HA CYS A 30 3.974 0.286 -8.428 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.505 0.848 -9.974 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.856 -0.017 -10.679 1.00 0.00 H new ATOM 466 N VAL A 31 4.152 2.144 -11.055 1.00 0.00 N ATOM 467 CA VAL A 31 5.079 2.998 -11.848 1.00 0.00 C ATOM 468 C VAL A 31 4.381 3.927 -12.932 1.00 0.00 C ATOM 469 O VAL A 31 4.673 5.121 -12.926 1.00 0.00 O ATOM 470 CB VAL A 31 6.397 2.259 -12.219 1.00 0.00 C ATOM 471 CG1 VAL A 31 6.151 1.090 -13.206 1.00 0.00 C ATOM 472 CG2 VAL A 31 7.452 3.185 -12.865 1.00 0.00 C ATOM 0 H VAL A 31 3.444 1.671 -11.616 1.00 0.00 H new ATOM 0 HA VAL A 31 5.444 3.786 -11.189 1.00 0.00 H new ATOM 0 HB VAL A 31 6.774 1.886 -11.267 1.00 0.00 H new ATOM 0 HG11 VAL A 31 7.099 0.603 -13.437 1.00 0.00 H new ATOM 0 HG12 VAL A 31 5.473 0.367 -12.752 1.00 0.00 H new ATOM 0 HG13 VAL A 31 5.708 1.476 -14.124 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.347 2.609 -13.100 1.00 0.00 H new ATOM 0 HG22 VAL A 31 7.047 3.615 -13.781 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.708 3.985 -12.171 1.00 0.00 H new ATOM 482 N PRO A 32 3.437 3.561 -13.807 1.00 0.00 N ATOM 483 CA PRO A 32 2.384 4.523 -14.157 1.00 0.00 C ATOM 484 C PRO A 32 1.368 4.950 -13.049 1.00 0.00 C ATOM 485 O PRO A 32 0.177 4.657 -13.044 1.00 0.00 O ATOM 486 CB PRO A 32 1.758 3.828 -15.399 1.00 0.00 C ATOM 487 CG PRO A 32 2.720 2.807 -15.958 1.00 0.00 C ATOM 488 CD PRO A 32 3.652 2.546 -14.794 1.00 0.00 C ATOM 0 HA PRO A 32 2.788 5.520 -14.336 1.00 0.00 H new ATOM 0 HB2 PRO A 32 0.821 3.344 -15.122 1.00 0.00 H new ATOM 0 HB3 PRO A 32 1.520 4.571 -16.160 1.00 0.00 H new ATOM 0 HG2 PRO A 32 2.206 1.900 -16.275 1.00 0.00 H new ATOM 0 HG3 PRO A 32 3.256 3.190 -16.826 1.00 0.00 H new ATOM 0 HD2 PRO A 32 3.463 1.559 -14.371 1.00 0.00 H new ATOM 0 HD3 PRO A 32 4.689 2.556 -15.129 1.00 0.00 H new ATOM 496 N VAL A 33 1.897 5.629 -12.011 1.00 0.00 N ATOM 497 CA VAL A 33 1.124 6.204 -10.838 1.00 0.00 C ATOM 498 C VAL A 33 0.342 7.529 -11.056 1.00 0.00 C ATOM 499 O VAL A 33 0.823 8.395 -11.749 1.00 0.00 O ATOM 500 CB VAL A 33 2.228 6.360 -9.759 1.00 0.00 C ATOM 501 CG1 VAL A 33 2.778 5.033 -9.242 1.00 0.00 C ATOM 502 CG2 VAL A 33 3.373 7.347 -9.993 1.00 0.00 C ATOM 0 H VAL A 33 2.899 5.810 -11.942 1.00 0.00 H new ATOM 0 HA VAL A 33 0.296 5.541 -10.587 1.00 0.00 H new ATOM 0 HB VAL A 33 1.629 6.849 -8.991 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.545 5.225 -8.491 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.970 4.453 -8.796 1.00 0.00 H new ATOM 0 HG13 VAL A 33 3.212 4.472 -10.069 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.051 7.327 -9.140 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.917 7.066 -10.895 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.968 8.352 -10.111 1.00 0.00 H new ATOM 512 N LYS A 34 -0.904 7.752 -10.490 1.00 0.00 N ATOM 513 CA LYS A 34 -1.576 9.082 -10.475 1.00 0.00 C ATOM 514 C LYS A 34 -0.832 10.437 -10.053 1.00 0.00 C ATOM 515 O LYS A 34 0.136 10.841 -10.798 1.00 0.00 O ATOM 516 CB LYS A 34 -2.938 8.854 -9.748 1.00 0.00 C ATOM 517 CG LYS A 34 -4.078 9.914 -9.759 1.00 0.00 C ATOM 518 CD LYS A 34 -5.302 9.301 -9.063 1.00 0.00 C ATOM 519 CE LYS A 34 -6.366 10.378 -8.723 1.00 0.00 C ATOM 520 NZ LYS A 34 -7.427 9.802 -7.901 1.00 0.00 N ATOM 0 H LYS A 34 -1.450 7.016 -10.042 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.638 9.364 -11.526 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -3.361 7.937 -10.158 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -2.704 8.658 -8.702 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -3.761 10.820 -9.244 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -4.324 10.199 -10.782 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -5.745 8.542 -9.707 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -4.987 8.798 -8.148 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -5.897 11.208 -8.194 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -6.789 10.784 -9.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -8.132 10.534 -7.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -7.885 9.025 -8.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -7.021 9.436 -7.016 1.00 0.00 H new ATOM 533 N VAL A 35 -1.351 11.287 -9.078 1.00 0.00 N ATOM 534 CA VAL A 35 -0.688 12.637 -8.883 1.00 0.00 C ATOM 535 C VAL A 35 -0.468 12.880 -7.345 1.00 0.00 C ATOM 536 O VAL A 35 -1.009 12.185 -6.531 1.00 0.00 O ATOM 537 CB VAL A 35 -1.485 13.781 -9.646 1.00 0.00 C ATOM 538 CG1 VAL A 35 -1.521 13.635 -11.171 1.00 0.00 C ATOM 539 CG2 VAL A 35 -2.907 14.108 -9.213 1.00 0.00 C ATOM 0 H VAL A 35 -2.147 11.086 -8.473 1.00 0.00 H new ATOM 0 HA VAL A 35 0.301 12.657 -9.340 1.00 0.00 H new ATOM 0 HB VAL A 35 -0.854 14.611 -9.327 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -2.086 14.461 -11.602 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -0.504 13.648 -11.562 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -1.999 12.691 -11.435 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -3.302 14.910 -9.837 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -3.533 13.222 -9.321 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -2.906 14.427 -8.171 1.00 0.00 H new ATOM 549 N LYS A 36 0.168 14.035 -6.952 1.00 0.00 N ATOM 550 CA LYS A 36 -0.034 14.652 -5.596 1.00 0.00 C ATOM 551 C LYS A 36 -1.440 15.417 -5.491 1.00 0.00 C ATOM 552 O LYS A 36 -2.044 16.021 -6.424 1.00 0.00 O ATOM 553 CB LYS A 36 1.187 15.381 -4.989 1.00 0.00 C ATOM 554 CG LYS A 36 1.434 16.822 -5.600 1.00 0.00 C ATOM 555 CD LYS A 36 2.743 17.616 -5.302 1.00 0.00 C ATOM 556 CE LYS A 36 2.544 19.058 -5.669 1.00 0.00 C ATOM 557 NZ LYS A 36 3.804 19.782 -5.661 1.00 0.00 N ATOM 558 OXT LYS A 36 -1.973 15.330 -4.217 1.00 0.00 O ATOM 0 H LYS A 36 0.816 14.550 -7.548 1.00 0.00 H new ATOM 0 HA LYS A 36 -0.108 13.813 -4.904 1.00 0.00 H new ATOM 0 HB2 LYS A 36 1.047 15.471 -3.912 1.00 0.00 H new ATOM 0 HB3 LYS A 36 2.078 14.772 -5.145 1.00 0.00 H new ATOM 0 HG2 LYS A 36 1.361 16.724 -6.683 1.00 0.00 H new ATOM 0 HG3 LYS A 36 0.602 17.449 -5.280 1.00 0.00 H new ATOM 0 HD2 LYS A 36 3.002 17.530 -4.247 1.00 0.00 H new ATOM 0 HD3 LYS A 36 3.574 17.196 -5.869 1.00 0.00 H new ATOM 0 HE2 LYS A 36 2.090 19.125 -6.658 1.00 0.00 H new ATOM 0 HE3 LYS A 36 1.851 19.522 -4.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 3.677 20.704 -6.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 4.115 19.927 -4.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.523 19.233 -6.174 1.00 0.00 H new