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 Set 1.1: A 26 THR OG1 : rot 180:sc= 0.0144 USER MOD Set 1.2: A 27 LYS NZ :NH3+ -157:sc= 0.0137 (180deg=0) USER MOD Single : A 8 HIS : no HD1:sc= -1.2 K(o=-1.2,f=-0.7) USER MOD Single : A 9 LYS NZ :NH3+ -161:sc= -0.0588 (180deg=-0.341) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -177:sc= -2.85! (180deg=-2.95!) USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-0.86) USER MOD Single : A 19 CYS SG : rot 71:sc= 0.104 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=-0.023) USER MOD Single : A 35 HIS : no HD1:sc= -0.0716 X(o=-0.072,f=0) USER MOD Single : A 38 GLN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 97 N LEU A 7 2.926 -3.122 -4.933 1.00 0.00 N ATOM 98 CA LEU A 7 2.832 -3.030 -3.480 1.00 0.00 C ATOM 99 C LEU A 7 3.188 -4.362 -2.826 1.00 0.00 C ATOM 100 O LEU A 7 3.907 -4.403 -1.827 1.00 0.00 O ATOM 101 CB LEU A 7 1.422 -2.606 -3.066 1.00 0.00 C ATOM 102 CG LEU A 7 1.111 -1.113 -3.176 1.00 0.00 C ATOM 103 CD1 LEU A 7 -0.374 -0.861 -2.963 1.00 0.00 C ATOM 104 CD2 LEU A 7 1.938 -0.321 -2.175 1.00 0.00 C ATOM 0 HA LEU A 7 3.545 -2.278 -3.141 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.705 -3.152 -3.679 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.259 -2.916 -2.034 1.00 0.00 H new ATOM 0 HG LEU A 7 1.375 -0.779 -4.179 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.577 0.207 -3.045 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.946 -1.398 -3.719 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.664 -1.211 -1.972 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.704 0.739 -2.268 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.706 -0.657 -1.164 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.998 -0.477 -2.375 1.00 0.00 H new ATOM 116 N HIS A 8 2.682 -5.450 -3.398 1.00 0.00 N ATOM 117 CA HIS A 8 2.948 -6.784 -2.872 1.00 0.00 C ATOM 118 C HIS A 8 4.440 -6.979 -2.615 1.00 0.00 C ATOM 119 O HIS A 8 4.849 -7.332 -1.509 1.00 0.00 O ATOM 120 CB HIS A 8 2.444 -7.849 -3.846 1.00 0.00 C ATOM 121 CG HIS A 8 1.134 -7.504 -4.486 1.00 0.00 C ATOM 122 ND1 HIS A 8 1.029 -7.024 -5.774 1.00 0.00 N ATOM 123 CD2 HIS A 8 -0.130 -7.573 -4.007 1.00 0.00 C ATOM 124 CE1 HIS A 8 -0.243 -6.811 -6.060 1.00 0.00 C ATOM 125 NE2 HIS A 8 -0.967 -7.137 -5.005 1.00 0.00 N ATOM 0 H HIS A 8 2.086 -5.434 -4.225 1.00 0.00 H new ATOM 0 HA HIS A 8 2.417 -6.887 -1.926 1.00 0.00 H new ATOM 0 HB2 HIS A 8 3.191 -8.000 -4.625 1.00 0.00 H new ATOM 0 HB3 HIS A 8 2.342 -8.796 -3.315 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -0.425 -7.908 -3.024 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -0.626 -6.434 -6.997 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -1.983 -7.075 -4.941 1.00 0.00 H new ATOM 133 N LYS A 9 5.248 -6.747 -3.644 1.00 0.00 N ATOM 134 CA LYS A 9 6.694 -6.895 -3.530 1.00 0.00 C ATOM 135 C LYS A 9 7.176 -6.486 -2.142 1.00 0.00 C ATOM 136 O LYS A 9 7.890 -7.236 -1.475 1.00 0.00 O ATOM 137 CB LYS A 9 7.399 -6.053 -4.596 1.00 0.00 C ATOM 138 CG LYS A 9 8.730 -6.630 -5.044 1.00 0.00 C ATOM 139 CD LYS A 9 9.875 -6.127 -4.181 1.00 0.00 C ATOM 140 CE LYS A 9 10.226 -4.683 -4.507 1.00 0.00 C ATOM 141 NZ LYS A 9 10.798 -4.546 -5.875 1.00 0.00 N ATOM 0 H LYS A 9 4.926 -6.456 -4.567 1.00 0.00 H new ATOM 0 HA LYS A 9 6.940 -7.946 -3.685 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.744 -5.956 -5.462 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.561 -5.048 -4.205 1.00 0.00 H new ATOM 0 HG2 LYS A 9 8.690 -7.718 -4.998 1.00 0.00 H new ATOM 0 HG3 LYS A 9 8.912 -6.361 -6.085 1.00 0.00 H new ATOM 0 HD2 LYS A 9 9.602 -6.207 -3.129 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.751 -6.758 -4.332 1.00 0.00 H new ATOM 0 HE2 LYS A 9 9.332 -4.064 -4.424 1.00 0.00 H new ATOM 0 HE3 LYS A 9 10.942 -4.309 -3.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 11.312 -3.645 -5.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 11.452 -5.333 -6.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 10.030 -4.564 -6.576 1.00 0.00 H new ATOM 155 N LEU A 10 6.780 -5.293 -1.712 1.00 0.00 N ATOM 156 CA LEU A 10 7.170 -4.785 -0.401 1.00 0.00 C ATOM 157 C LEU A 10 6.832 -5.789 0.696 1.00 0.00 C ATOM 158 O LEU A 10 5.742 -6.362 0.714 1.00 0.00 O ATOM 159 CB LEU A 10 6.473 -3.452 -0.121 1.00 0.00 C ATOM 160 CG LEU A 10 7.026 -2.236 -0.865 1.00 0.00 C ATOM 161 CD1 LEU A 10 6.058 -1.067 -0.770 1.00 0.00 C ATOM 162 CD2 LEU A 10 8.389 -1.848 -0.312 1.00 0.00 C ATOM 0 H LEU A 10 6.190 -4.660 -2.251 1.00 0.00 H new ATOM 0 HA LEU A 10 8.249 -4.630 -0.405 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.417 -3.557 -0.372 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.528 -3.254 0.949 1.00 0.00 H new ATOM 0 HG LEU A 10 7.144 -2.499 -1.916 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.468 -0.211 -1.305 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.103 -1.349 -1.213 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.908 -0.803 0.277 1.00 0.00 H new ATOM 0 HD21 LEU A 10 8.768 -0.981 -0.853 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.296 -1.603 0.746 1.00 0.00 H new ATOM 0 HD23 LEU A 10 9.081 -2.681 -0.432 1.00 0.00 H new ATOM 174 N LYS A 11 7.772 -5.997 1.611 1.00 0.00 N ATOM 175 CA LYS A 11 7.574 -6.929 2.715 1.00 0.00 C ATOM 176 C LYS A 11 6.584 -6.367 3.730 1.00 0.00 C ATOM 177 O LYS A 11 6.128 -5.230 3.605 1.00 0.00 O ATOM 178 CB LYS A 11 8.908 -7.231 3.400 1.00 0.00 C ATOM 179 CG LYS A 11 9.848 -8.076 2.558 1.00 0.00 C ATOM 180 CD LYS A 11 9.355 -9.509 2.441 1.00 0.00 C ATOM 181 CE LYS A 11 9.891 -10.376 3.571 1.00 0.00 C ATOM 182 NZ LYS A 11 11.203 -10.990 3.225 1.00 0.00 N ATOM 0 H LYS A 11 8.680 -5.532 1.610 1.00 0.00 H new ATOM 0 HA LYS A 11 7.165 -7.854 2.308 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.401 -6.291 3.647 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.715 -7.746 4.341 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.939 -7.639 1.564 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.843 -8.068 3.002 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.265 -9.523 2.456 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.666 -9.925 1.483 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.999 -9.772 4.472 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.171 -11.162 3.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.534 -11.573 4.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 11.095 -11.587 2.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 11.897 -10.240 3.033 1.00 0.00 H new ATOM 196 N LEU A 12 6.256 -7.171 4.736 1.00 0.00 N ATOM 197 CA LEU A 12 5.321 -6.753 5.775 1.00 0.00 C ATOM 198 C LEU A 12 5.808 -5.485 6.468 1.00 0.00 C ATOM 199 O LEU A 12 5.028 -4.568 6.725 1.00 0.00 O ATOM 200 CB LEU A 12 5.137 -7.871 6.803 1.00 0.00 C ATOM 201 CG LEU A 12 4.015 -8.869 6.515 1.00 0.00 C ATOM 202 CD1 LEU A 12 2.659 -8.187 6.602 1.00 0.00 C ATOM 203 CD2 LEU A 12 4.207 -9.507 5.147 1.00 0.00 C ATOM 0 H LEU A 12 6.623 -8.115 4.854 1.00 0.00 H new ATOM 0 HA LEU A 12 4.362 -6.541 5.302 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.074 -8.422 6.883 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.951 -7.416 7.776 1.00 0.00 H new ATOM 0 HG LEU A 12 4.052 -9.656 7.269 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.873 -8.913 6.394 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.521 -7.779 7.603 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.610 -7.380 5.871 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.399 -10.214 4.959 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.197 -8.733 4.380 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.162 -10.031 5.121 1.00 0.00 H new ATOM 215 N ALA A 13 7.102 -5.439 6.766 1.00 0.00 N ATOM 216 CA ALA A 13 7.694 -4.281 7.425 1.00 0.00 C ATOM 217 C ALA A 13 7.461 -3.010 6.616 1.00 0.00 C ATOM 218 O ALA A 13 7.098 -1.971 7.167 1.00 0.00 O ATOM 219 CB ALA A 13 9.183 -4.503 7.645 1.00 0.00 C ATOM 0 H ALA A 13 7.761 -6.190 6.562 1.00 0.00 H new ATOM 0 HA ALA A 13 7.209 -4.158 8.393 1.00 0.00 H new ATOM 0 HB1 ALA A 13 9.612 -3.631 8.138 1.00 0.00 H new ATOM 0 HB2 ALA A 13 9.331 -5.383 8.271 1.00 0.00 H new ATOM 0 HB3 ALA A 13 9.674 -4.655 6.684 1.00 0.00 H new ATOM 225 N GLU A 14 7.672 -3.100 5.306 1.00 0.00 N ATOM 226 CA GLU A 14 7.486 -1.956 4.423 1.00 0.00 C ATOM 227 C GLU A 14 6.020 -1.532 4.382 1.00 0.00 C ATOM 228 O GLU A 14 5.704 -0.343 4.432 1.00 0.00 O ATOM 229 CB GLU A 14 7.971 -2.289 3.010 1.00 0.00 C ATOM 230 CG GLU A 14 9.483 -2.259 2.863 1.00 0.00 C ATOM 231 CD GLU A 14 10.039 -0.848 2.846 1.00 0.00 C ATOM 232 OE1 GLU A 14 9.740 -0.105 1.889 1.00 0.00 O ATOM 233 OE2 GLU A 14 10.773 -0.488 3.790 1.00 0.00 O ATOM 0 H GLU A 14 7.972 -3.953 4.834 1.00 0.00 H new ATOM 0 HA GLU A 14 8.075 -1.128 4.816 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.607 -3.279 2.734 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.532 -1.580 2.308 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.935 -2.814 3.685 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.765 -2.768 1.941 1.00 0.00 H new ATOM 240 N LEU A 15 5.130 -2.514 4.290 1.00 0.00 N ATOM 241 CA LEU A 15 3.697 -2.244 4.242 1.00 0.00 C ATOM 242 C LEU A 15 3.220 -1.600 5.540 1.00 0.00 C ATOM 243 O LEU A 15 2.501 -0.600 5.522 1.00 0.00 O ATOM 244 CB LEU A 15 2.923 -3.539 3.988 1.00 0.00 C ATOM 245 CG LEU A 15 3.274 -4.289 2.702 1.00 0.00 C ATOM 246 CD1 LEU A 15 2.759 -5.719 2.761 1.00 0.00 C ATOM 247 CD2 LEU A 15 2.706 -3.566 1.490 1.00 0.00 C ATOM 0 H LEU A 15 5.375 -3.503 4.247 1.00 0.00 H new ATOM 0 HA LEU A 15 3.510 -1.549 3.423 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.088 -4.209 4.832 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.859 -3.305 3.970 1.00 0.00 H new ATOM 0 HG LEU A 15 4.359 -4.318 2.606 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.018 -6.237 1.838 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.214 -6.235 3.607 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.676 -5.711 2.881 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.966 -4.114 0.584 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.621 -3.505 1.578 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.123 -2.560 1.438 1.00 0.00 H new ATOM 259 N LYS A 16 3.626 -2.178 6.665 1.00 0.00 N ATOM 260 CA LYS A 16 3.244 -1.659 7.973 1.00 0.00 C ATOM 261 C LYS A 16 3.729 -0.224 8.152 1.00 0.00 C ATOM 262 O LYS A 16 3.010 0.621 8.685 1.00 0.00 O ATOM 263 CB LYS A 16 3.816 -2.544 9.083 1.00 0.00 C ATOM 264 CG LYS A 16 3.161 -3.912 9.168 1.00 0.00 C ATOM 265 CD LYS A 16 3.648 -4.689 10.380 1.00 0.00 C ATOM 266 CE LYS A 16 2.962 -6.042 10.488 1.00 0.00 C ATOM 267 NZ LYS A 16 3.690 -7.095 9.727 1.00 0.00 N ATOM 0 H LYS A 16 4.220 -3.007 6.697 1.00 0.00 H new ATOM 0 HA LYS A 16 2.156 -1.667 8.035 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.886 -2.672 8.919 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.699 -2.034 10.039 1.00 0.00 H new ATOM 0 HG2 LYS A 16 2.079 -3.796 9.220 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.377 -4.477 8.261 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.727 -4.831 10.313 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.458 -4.111 11.284 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.895 -6.332 11.536 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.942 -5.963 10.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.164 -7.990 9.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.777 -6.807 8.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.638 -7.224 10.134 1.00 0.00 H new ATOM 281 N GLN A 17 4.950 0.043 7.702 1.00 0.00 N ATOM 282 CA GLN A 17 5.530 1.377 7.813 1.00 0.00 C ATOM 283 C GLN A 17 4.685 2.401 7.062 1.00 0.00 C ATOM 284 O GLN A 17 4.420 3.491 7.569 1.00 0.00 O ATOM 285 CB GLN A 17 6.960 1.381 7.270 1.00 0.00 C ATOM 286 CG GLN A 17 7.782 2.574 7.731 1.00 0.00 C ATOM 287 CD GLN A 17 9.180 2.581 7.144 1.00 0.00 C ATOM 288 OE1 GLN A 17 9.582 1.641 6.458 1.00 0.00 O ATOM 289 NE2 GLN A 17 9.929 3.644 7.412 1.00 0.00 N ATOM 0 H GLN A 17 5.557 -0.646 7.257 1.00 0.00 H new ATOM 0 HA GLN A 17 5.549 1.652 8.868 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.460 0.464 7.580 1.00 0.00 H new ATOM 0 HB3 GLN A 17 6.926 1.373 6.181 1.00 0.00 H new ATOM 0 HG2 GLN A 17 7.269 3.494 7.450 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.849 2.566 8.819 1.00 0.00 H new ATOM 0 HE21 GLN A 17 9.555 4.400 7.985 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.879 3.705 7.045 1.00 0.00 H new ATOM 298 N GLU A 18 4.266 2.043 5.853 1.00 0.00 N ATOM 299 CA GLU A 18 3.452 2.933 5.033 1.00 0.00 C ATOM 300 C GLU A 18 2.128 3.249 5.722 1.00 0.00 C ATOM 301 O GLU A 18 1.663 4.389 5.705 1.00 0.00 O ATOM 302 CB GLU A 18 3.189 2.303 3.663 1.00 0.00 C ATOM 303 CG GLU A 18 4.414 2.267 2.765 1.00 0.00 C ATOM 304 CD GLU A 18 4.978 3.647 2.492 1.00 0.00 C ATOM 305 OE1 GLU A 18 4.300 4.440 1.805 1.00 0.00 O ATOM 306 OE2 GLU A 18 6.097 3.936 2.965 1.00 0.00 O ATOM 0 H GLU A 18 4.476 1.144 5.420 1.00 0.00 H new ATOM 0 HA GLU A 18 4.002 3.864 4.897 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.822 1.286 3.804 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.398 2.860 3.162 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.183 1.650 3.230 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.153 1.792 1.819 1.00 0.00 H new ATOM 313 N CYS A 19 1.525 2.231 6.327 1.00 0.00 N ATOM 314 CA CYS A 19 0.253 2.398 7.021 1.00 0.00 C ATOM 315 C CYS A 19 0.417 3.290 8.248 1.00 0.00 C ATOM 316 O CYS A 19 -0.431 4.137 8.530 1.00 0.00 O ATOM 317 CB CYS A 19 -0.309 1.038 7.435 1.00 0.00 C ATOM 318 SG CYS A 19 -0.580 -0.100 6.057 1.00 0.00 S ATOM 0 H CYS A 19 1.897 1.281 6.351 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.446 2.878 6.336 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.376 0.575 8.145 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.254 1.191 7.957 1.00 0.00 H new ATOM 0 HG CYS A 19 0.566 -0.502 5.594 1.00 0.00 H new ATOM 324 N LEU A 20 1.511 3.092 8.974 1.00 0.00 N ATOM 325 CA LEU A 20 1.786 3.877 10.173 1.00 0.00 C ATOM 326 C LEU A 20 1.929 5.357 9.834 1.00 0.00 C ATOM 327 O LEU A 20 1.361 6.216 10.508 1.00 0.00 O ATOM 328 CB LEU A 20 3.059 3.373 10.856 1.00 0.00 C ATOM 329 CG LEU A 20 3.117 3.540 12.374 1.00 0.00 C ATOM 330 CD1 LEU A 20 4.255 2.718 12.959 1.00 0.00 C ATOM 331 CD2 LEU A 20 3.273 5.008 12.744 1.00 0.00 C ATOM 0 H LEU A 20 2.222 2.395 8.754 1.00 0.00 H new ATOM 0 HA LEU A 20 0.944 3.759 10.855 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.178 2.315 10.622 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.912 3.894 10.420 1.00 0.00 H new ATOM 0 HG LEU A 20 2.180 3.177 12.796 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.280 2.850 14.041 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.101 1.665 12.725 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.201 3.050 12.531 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.312 5.108 13.829 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.194 5.397 12.310 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.424 5.573 12.358 1.00 0.00 H new ATOM 343 N ALA A 21 2.690 5.647 8.784 1.00 0.00 N ATOM 344 CA ALA A 21 2.903 7.023 8.352 1.00 0.00 C ATOM 345 C ALA A 21 1.598 7.663 7.893 1.00 0.00 C ATOM 346 O ALA A 21 1.360 8.848 8.131 1.00 0.00 O ATOM 347 CB ALA A 21 3.938 7.071 7.237 1.00 0.00 C ATOM 0 H ALA A 21 3.169 4.948 8.217 1.00 0.00 H new ATOM 0 HA ALA A 21 3.275 7.592 9.204 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.088 8.104 6.924 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.881 6.661 7.598 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.587 6.482 6.389 1.00 0.00 H new ATOM 353 N ARG A 22 0.757 6.874 7.234 1.00 0.00 N ATOM 354 CA ARG A 22 -0.524 7.365 6.740 1.00 0.00 C ATOM 355 C ARG A 22 -1.544 7.458 7.871 1.00 0.00 C ATOM 356 O ARG A 22 -2.437 8.304 7.848 1.00 0.00 O ATOM 357 CB ARG A 22 -1.054 6.450 5.635 1.00 0.00 C ATOM 358 CG ARG A 22 -0.228 6.493 4.360 1.00 0.00 C ATOM 359 CD ARG A 22 -0.847 5.638 3.265 1.00 0.00 C ATOM 360 NE ARG A 22 0.162 5.094 2.360 1.00 0.00 N ATOM 361 CZ ARG A 22 0.821 5.826 1.469 1.00 0.00 C ATOM 362 NH1 ARG A 22 0.580 7.125 1.365 1.00 0.00 N ATOM 363 NH2 ARG A 22 1.724 5.258 0.680 1.00 0.00 N ATOM 0 H ARG A 22 0.939 5.891 7.029 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.368 8.363 6.332 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.082 5.425 6.006 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.081 6.733 5.402 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.144 7.523 4.015 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.783 6.143 4.568 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.408 4.820 3.717 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.559 6.236 2.697 1.00 0.00 H new ATOM 0 HE ARG A 22 0.372 4.097 2.415 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.113 7.565 1.970 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.088 7.685 0.680 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.912 4.259 0.758 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.230 5.821 -0.004 1.00 0.00 H new ATOM 377 N GLY A 23 -1.404 6.581 8.861 1.00 0.00 N ATOM 378 CA GLY A 23 -2.320 6.580 9.986 1.00 0.00 C ATOM 379 C GLY A 23 -3.445 5.579 9.817 1.00 0.00 C ATOM 380 O GLY A 23 -4.594 5.861 10.161 1.00 0.00 O ATOM 0 H GLY A 23 -0.672 5.871 8.903 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.769 6.352 10.899 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.741 7.578 10.108 1.00 0.00 H new ATOM 384 N LEU A 24 -3.117 4.406 9.285 1.00 0.00 N ATOM 385 CA LEU A 24 -4.110 3.360 9.069 1.00 0.00 C ATOM 386 C LEU A 24 -3.869 2.179 10.004 1.00 0.00 C ATOM 387 O LEU A 24 -2.939 2.193 10.809 1.00 0.00 O ATOM 388 CB LEU A 24 -4.074 2.888 7.614 1.00 0.00 C ATOM 389 CG LEU A 24 -4.278 3.969 6.552 1.00 0.00 C ATOM 390 CD1 LEU A 24 -3.810 3.476 5.192 1.00 0.00 C ATOM 391 CD2 LEU A 24 -5.739 4.392 6.495 1.00 0.00 C ATOM 0 H LEU A 24 -2.171 4.156 8.996 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.094 3.777 9.286 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.113 2.406 7.433 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.843 2.127 7.481 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.680 4.838 6.826 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.963 4.259 4.449 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.751 3.224 5.241 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.380 2.591 4.910 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.865 5.162 5.734 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.358 3.530 6.246 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.041 4.787 7.465 1.00 0.00 H new ATOM 403 N GLU A 25 -4.713 1.158 9.890 1.00 0.00 N ATOM 404 CA GLU A 25 -4.590 -0.031 10.725 1.00 0.00 C ATOM 405 C GLU A 25 -3.537 -0.982 10.165 1.00 0.00 C ATOM 406 O GLU A 25 -3.706 -1.549 9.085 1.00 0.00 O ATOM 407 CB GLU A 25 -5.937 -0.748 10.831 1.00 0.00 C ATOM 408 CG GLU A 25 -6.088 -1.577 12.095 1.00 0.00 C ATOM 409 CD GLU A 25 -6.171 -0.723 13.346 1.00 0.00 C ATOM 410 OE1 GLU A 25 -7.193 -0.028 13.522 1.00 0.00 O ATOM 411 OE2 GLU A 25 -5.214 -0.750 14.148 1.00 0.00 O ATOM 0 H GLU A 25 -5.489 1.131 9.228 1.00 0.00 H new ATOM 0 HA GLU A 25 -4.276 0.285 11.720 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.737 -0.008 10.794 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.063 -1.397 9.964 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -6.986 -2.190 12.018 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.242 -2.259 12.181 1.00 0.00 H new ATOM 418 N THR A 26 -2.447 -1.153 10.908 1.00 0.00 N ATOM 419 CA THR A 26 -1.365 -2.033 10.486 1.00 0.00 C ATOM 420 C THR A 26 -1.621 -3.469 10.930 1.00 0.00 C ATOM 421 O THR A 26 -0.685 -4.246 11.125 1.00 0.00 O ATOM 422 CB THR A 26 -0.010 -1.567 11.050 1.00 0.00 C ATOM 423 OG1 THR A 26 -0.011 -1.672 12.478 1.00 0.00 O ATOM 424 CG2 THR A 26 0.281 -0.131 10.642 1.00 0.00 C ATOM 0 H THR A 26 -2.291 -0.693 11.805 1.00 0.00 H new ATOM 0 HA THR A 26 -1.330 -1.992 9.397 1.00 0.00 H new ATOM 0 HB THR A 26 0.769 -2.209 10.640 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.855 -1.375 12.828 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.243 0.176 11.052 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.311 -0.061 9.555 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.502 0.522 11.026 1.00 0.00 H new ATOM 432 N LYS A 27 -2.893 -3.818 11.088 1.00 0.00 N ATOM 433 CA LYS A 27 -3.273 -5.161 11.507 1.00 0.00 C ATOM 434 C LYS A 27 -3.752 -5.987 10.318 1.00 0.00 C ATOM 435 O LYS A 27 -4.536 -5.514 9.497 1.00 0.00 O ATOM 436 CB LYS A 27 -4.371 -5.095 12.571 1.00 0.00 C ATOM 437 CG LYS A 27 -3.849 -4.807 13.968 1.00 0.00 C ATOM 438 CD LYS A 27 -3.263 -3.408 14.066 1.00 0.00 C ATOM 439 CE LYS A 27 -2.592 -3.179 15.412 1.00 0.00 C ATOM 440 NZ LYS A 27 -1.684 -1.999 15.385 1.00 0.00 N ATOM 0 H LYS A 27 -3.680 -3.188 10.932 1.00 0.00 H new ATOM 0 HA LYS A 27 -2.393 -5.644 11.932 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.088 -4.322 12.294 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -4.911 -6.042 12.582 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.659 -4.915 14.690 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.087 -5.541 14.232 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.537 -3.259 13.266 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.052 -2.670 13.921 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.354 -3.034 16.178 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.025 -4.067 15.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -0.974 -2.090 16.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.206 -1.950 14.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.238 -1.131 15.534 1.00 0.00 H new ATOM 454 N GLY A 28 -3.274 -7.226 10.232 1.00 0.00 N ATOM 455 CA GLY A 28 -3.666 -8.098 9.140 1.00 0.00 C ATOM 456 C GLY A 28 -2.484 -8.551 8.308 1.00 0.00 C ATOM 457 O GLY A 28 -1.408 -7.956 8.370 1.00 0.00 O ATOM 0 H GLY A 28 -2.623 -7.640 10.899 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -4.179 -8.971 9.543 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -4.378 -7.577 8.500 1.00 0.00 H new ATOM 461 N ILE A 29 -2.682 -9.609 7.528 1.00 0.00 N ATOM 462 CA ILE A 29 -1.623 -10.142 6.681 1.00 0.00 C ATOM 463 C ILE A 29 -1.268 -9.165 5.565 1.00 0.00 C ATOM 464 O ILE A 29 -1.871 -8.099 5.442 1.00 0.00 O ATOM 465 CB ILE A 29 -2.025 -11.492 6.058 1.00 0.00 C ATOM 466 CG1 ILE A 29 -3.149 -11.292 5.038 1.00 0.00 C ATOM 467 CG2 ILE A 29 -2.454 -12.469 7.142 1.00 0.00 C ATOM 468 CD1 ILE A 29 -3.272 -12.427 4.046 1.00 0.00 C ATOM 0 H ILE A 29 -3.566 -10.114 7.466 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.753 -10.292 7.320 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.161 -11.910 5.542 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.095 -11.179 5.568 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.975 -10.363 4.495 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.735 -13.418 6.686 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.628 -12.630 7.835 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.307 -12.060 7.684 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.088 -12.219 3.354 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.340 -12.526 3.489 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.477 -13.355 4.579 1.00 0.00 H new ATOM 480 N LYS A 30 -0.286 -9.537 4.751 1.00 0.00 N ATOM 481 CA LYS A 30 0.149 -8.696 3.641 1.00 0.00 C ATOM 482 C LYS A 30 -1.047 -8.191 2.840 1.00 0.00 C ATOM 483 O LYS A 30 -1.165 -6.996 2.573 1.00 0.00 O ATOM 484 CB LYS A 30 1.097 -9.474 2.726 1.00 0.00 C ATOM 485 CG LYS A 30 1.412 -8.756 1.425 1.00 0.00 C ATOM 486 CD LYS A 30 1.813 -9.732 0.332 1.00 0.00 C ATOM 487 CE LYS A 30 3.311 -9.997 0.343 1.00 0.00 C ATOM 488 NZ LYS A 30 3.726 -10.883 -0.779 1.00 0.00 N ATOM 0 H LYS A 30 0.224 -10.416 4.839 1.00 0.00 H new ATOM 0 HA LYS A 30 0.677 -7.836 4.054 1.00 0.00 H new ATOM 0 HB2 LYS A 30 2.028 -9.666 3.260 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.654 -10.444 2.498 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.541 -8.186 1.103 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.218 -8.041 1.589 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.275 -10.671 0.466 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.520 -9.333 -0.639 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.848 -9.051 0.276 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.592 -10.456 1.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.753 -11.039 -0.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.233 -11.796 -0.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.482 -10.434 -1.685 1.00 0.00 H new ATOM 502 N GLN A 31 -1.932 -9.109 2.463 1.00 0.00 N ATOM 503 CA GLN A 31 -3.118 -8.755 1.694 1.00 0.00 C ATOM 504 C GLN A 31 -3.948 -7.705 2.426 1.00 0.00 C ATOM 505 O GLN A 31 -4.464 -6.769 1.814 1.00 0.00 O ATOM 506 CB GLN A 31 -3.968 -9.998 1.426 1.00 0.00 C ATOM 507 CG GLN A 31 -4.877 -9.865 0.215 1.00 0.00 C ATOM 508 CD GLN A 31 -5.912 -10.969 0.137 1.00 0.00 C ATOM 509 OE1 GLN A 31 -6.703 -11.161 1.062 1.00 0.00 O ATOM 510 NE2 GLN A 31 -5.914 -11.703 -0.969 1.00 0.00 N ATOM 0 H GLN A 31 -1.849 -10.103 2.678 1.00 0.00 H new ATOM 0 HA GLN A 31 -2.791 -8.335 0.743 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -3.309 -10.854 1.283 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -4.577 -10.208 2.305 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -5.383 -8.900 0.250 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -4.272 -9.875 -0.691 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -5.241 -11.510 -1.711 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -6.589 -12.460 -1.077 1.00 0.00 H new ATOM 519 N ASP A 32 -4.073 -7.867 3.738 1.00 0.00 N ATOM 520 CA ASP A 32 -4.840 -6.932 4.554 1.00 0.00 C ATOM 521 C ASP A 32 -4.214 -5.542 4.522 1.00 0.00 C ATOM 522 O ASP A 32 -4.914 -4.537 4.394 1.00 0.00 O ATOM 523 CB ASP A 32 -4.926 -7.433 5.997 1.00 0.00 C ATOM 524 CG ASP A 32 -5.980 -8.508 6.175 1.00 0.00 C ATOM 525 OD1 ASP A 32 -5.664 -9.694 5.943 1.00 0.00 O ATOM 526 OD2 ASP A 32 -7.121 -8.164 6.546 1.00 0.00 O ATOM 0 H ASP A 32 -3.654 -8.637 4.260 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.846 -6.867 4.139 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -3.956 -7.826 6.300 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -5.151 -6.595 6.657 1.00 0.00 H new ATOM 531 N LEU A 33 -2.892 -5.492 4.641 1.00 0.00 N ATOM 532 CA LEU A 33 -2.170 -4.224 4.626 1.00 0.00 C ATOM 533 C LEU A 33 -2.296 -3.541 3.268 1.00 0.00 C ATOM 534 O LEU A 33 -2.594 -2.348 3.188 1.00 0.00 O ATOM 535 CB LEU A 33 -0.694 -4.451 4.960 1.00 0.00 C ATOM 536 CG LEU A 33 -0.375 -4.742 6.427 1.00 0.00 C ATOM 537 CD1 LEU A 33 0.984 -5.411 6.555 1.00 0.00 C ATOM 538 CD2 LEU A 33 -0.420 -3.461 7.247 1.00 0.00 C ATOM 0 H LEU A 33 -2.298 -6.314 4.749 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.612 -3.574 5.381 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.330 -5.283 4.358 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.133 -3.567 4.655 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.131 -5.425 6.815 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.194 -5.610 7.606 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.981 -6.350 6.001 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.753 -4.753 6.150 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.191 -3.687 8.288 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.314 -2.755 6.859 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.416 -3.022 7.182 1.00 0.00 H new ATOM 550 N ILE A 34 -2.071 -4.304 2.204 1.00 0.00 N ATOM 551 CA ILE A 34 -2.164 -3.773 0.850 1.00 0.00 C ATOM 552 C ILE A 34 -3.589 -3.336 0.527 1.00 0.00 C ATOM 553 O ILE A 34 -3.809 -2.255 -0.020 1.00 0.00 O ATOM 554 CB ILE A 34 -1.707 -4.809 -0.193 1.00 0.00 C ATOM 555 CG1 ILE A 34 -0.225 -5.138 -0.002 1.00 0.00 C ATOM 556 CG2 ILE A 34 -1.963 -4.291 -1.601 1.00 0.00 C ATOM 557 CD1 ILE A 34 0.189 -6.450 -0.632 1.00 0.00 C ATOM 0 H ILE A 34 -1.823 -5.292 2.253 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.503 -2.908 0.804 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.284 -5.723 -0.052 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.375 -4.334 -0.428 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.003 -5.170 1.065 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.635 -5.034 -2.327 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.029 -4.102 -1.731 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -1.409 -3.365 -1.754 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.252 -6.618 -0.457 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.385 -7.264 -0.189 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.001 -6.414 -1.705 1.00 0.00 H new ATOM 569 N HIS A 35 -4.553 -4.184 0.870 1.00 0.00 N ATOM 570 CA HIS A 35 -5.959 -3.885 0.619 1.00 0.00 C ATOM 571 C HIS A 35 -6.342 -2.535 1.216 1.00 0.00 C ATOM 572 O HIS A 35 -7.009 -1.726 0.571 1.00 0.00 O ATOM 573 CB HIS A 35 -6.848 -4.984 1.200 1.00 0.00 C ATOM 574 CG HIS A 35 -8.200 -5.063 0.560 1.00 0.00 C ATOM 575 ND1 HIS A 35 -9.364 -5.238 1.278 1.00 0.00 N ATOM 576 CD2 HIS A 35 -8.569 -4.987 -0.740 1.00 0.00 C ATOM 577 CE1 HIS A 35 -10.390 -5.268 0.448 1.00 0.00 C ATOM 578 NE2 HIS A 35 -9.936 -5.118 -0.783 1.00 0.00 N ATOM 0 H HIS A 35 -4.387 -5.083 1.322 1.00 0.00 H new ATOM 0 HA HIS A 35 -6.108 -3.841 -0.460 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -6.345 -5.944 1.087 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -6.971 -4.813 2.269 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -7.912 -4.849 -1.586 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -11.425 -5.394 0.728 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -10.507 -5.102 -1.628 1.00 0.00 H new ATOM 586 N ARG A 36 -5.917 -2.298 2.453 1.00 0.00 N ATOM 587 CA ARG A 36 -6.218 -1.047 3.138 1.00 0.00 C ATOM 588 C ARG A 36 -5.537 0.129 2.446 1.00 0.00 C ATOM 589 O ARG A 36 -6.133 1.194 2.276 1.00 0.00 O ATOM 590 CB ARG A 36 -5.771 -1.121 4.600 1.00 0.00 C ATOM 591 CG ARG A 36 -6.571 -0.222 5.527 1.00 0.00 C ATOM 592 CD ARG A 36 -6.021 -0.252 6.945 1.00 0.00 C ATOM 593 NE ARG A 36 -6.606 -1.331 7.736 1.00 0.00 N ATOM 594 CZ ARG A 36 -6.150 -2.579 7.728 1.00 0.00 C ATOM 595 NH1 ARG A 36 -5.109 -2.903 6.975 1.00 0.00 N ATOM 596 NH2 ARG A 36 -6.737 -3.505 8.476 1.00 0.00 N ATOM 0 H ARG A 36 -5.363 -2.956 3.001 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.296 -0.892 3.102 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -5.855 -2.151 4.945 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.717 -0.849 4.663 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -6.552 0.800 5.150 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -7.614 -0.540 5.533 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.938 -0.373 6.911 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -6.220 0.703 7.431 1.00 0.00 H new ATOM 0 HE ARG A 36 -7.409 -1.115 8.327 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.655 -2.194 6.399 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.761 -3.862 6.971 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -7.538 -3.259 9.057 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -6.387 -4.463 8.470 1.00 0.00 H new ATOM 610 N LEU A 37 -4.285 -0.069 2.048 1.00 0.00 N ATOM 611 CA LEU A 37 -3.522 0.975 1.373 1.00 0.00 C ATOM 612 C LEU A 37 -4.171 1.354 0.046 1.00 0.00 C ATOM 613 O LEU A 37 -4.250 2.531 -0.303 1.00 0.00 O ATOM 614 CB LEU A 37 -2.084 0.511 1.137 1.00 0.00 C ATOM 615 CG LEU A 37 -1.254 0.229 2.390 1.00 0.00 C ATOM 616 CD1 LEU A 37 -0.214 -0.844 2.111 1.00 0.00 C ATOM 617 CD2 LEU A 37 -0.588 1.504 2.886 1.00 0.00 C ATOM 0 H LEU A 37 -3.777 -0.943 2.181 1.00 0.00 H new ATOM 0 HA LEU A 37 -3.512 1.856 2.015 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -2.111 -0.395 0.532 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -1.570 1.272 0.549 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.922 -0.136 3.170 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.367 -1.031 3.014 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -0.713 -1.763 1.803 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.451 -0.508 1.315 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.002 1.285 3.778 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.067 1.898 2.109 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.352 2.244 3.127 1.00 0.00 H new ATOM 629 N GLN A 38 -4.636 0.348 -0.687 1.00 0.00 N ATOM 630 CA GLN A 38 -5.280 0.576 -1.975 1.00 0.00 C ATOM 631 C GLN A 38 -6.540 1.419 -1.812 1.00 0.00 C ATOM 632 O GLN A 38 -6.763 2.371 -2.560 1.00 0.00 O ATOM 633 CB GLN A 38 -5.628 -0.758 -2.639 1.00 0.00 C ATOM 634 CG GLN A 38 -4.521 -1.302 -3.528 1.00 0.00 C ATOM 635 CD GLN A 38 -4.764 -2.737 -3.952 1.00 0.00 C ATOM 636 OE1 GLN A 38 -5.873 -3.255 -3.820 1.00 0.00 O ATOM 637 NE2 GLN A 38 -3.726 -3.387 -4.464 1.00 0.00 N ATOM 0 H GLN A 38 -4.579 -0.632 -0.411 1.00 0.00 H new ATOM 0 HA GLN A 38 -4.581 1.119 -2.611 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -5.855 -1.491 -1.865 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -6.532 -0.633 -3.234 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -4.432 -0.675 -4.415 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -3.571 -1.240 -2.997 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -2.825 -2.918 -4.555 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -3.830 -4.356 -4.767 1.00 0.00 H new ATOM 646 N ALA A 39 -7.361 1.064 -0.830 1.00 0.00 N ATOM 647 CA ALA A 39 -8.598 1.789 -0.567 1.00 0.00 C ATOM 648 C ALA A 39 -8.320 3.257 -0.265 1.00 0.00 C ATOM 649 O ALA A 39 -9.005 4.146 -0.772 1.00 0.00 O ATOM 650 CB ALA A 39 -9.354 1.145 0.585 1.00 0.00 C ATOM 0 H ALA A 39 -7.192 0.278 -0.203 1.00 0.00 H new ATOM 0 HA ALA A 39 -9.216 1.740 -1.464 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -10.275 1.697 0.770 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -9.595 0.113 0.330 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.735 1.163 1.482 1.00 0.00 H new ATOM 656 N TYR A 40 -7.312 3.505 0.564 1.00 0.00 N ATOM 657 CA TYR A 40 -6.945 4.866 0.936 1.00 0.00 C ATOM 658 C TYR A 40 -6.450 5.648 -0.276 1.00 0.00 C ATOM 659 O TYR A 40 -6.685 6.852 -0.392 1.00 0.00 O ATOM 660 CB TYR A 40 -5.866 4.847 2.020 1.00 0.00 C ATOM 661 CG TYR A 40 -5.133 6.162 2.168 1.00 0.00 C ATOM 662 CD1 TYR A 40 -4.097 6.503 1.308 1.00 0.00 C ATOM 663 CD2 TYR A 40 -5.479 7.063 3.167 1.00 0.00 C ATOM 664 CE1 TYR A 40 -3.424 7.702 1.440 1.00 0.00 C ATOM 665 CE2 TYR A 40 -4.813 8.266 3.306 1.00 0.00 C ATOM 666 CZ TYR A 40 -3.786 8.581 2.440 1.00 0.00 C ATOM 667 OH TYR A 40 -3.120 9.777 2.574 1.00 0.00 O ATOM 0 H TYR A 40 -6.734 2.781 0.991 1.00 0.00 H new ATOM 0 HA TYR A 40 -7.834 5.361 1.326 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -6.325 4.587 2.974 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -5.145 4.063 1.790 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -3.813 5.819 0.522 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -6.282 6.819 3.847 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -2.619 7.950 0.764 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -5.095 8.956 4.088 1.00 0.00 H new ATOM 0 HH TYR A 40 -3.498 10.280 3.325 1.00 0.00 H new ATOM 677 N LEU A 41 -5.765 4.956 -1.179 1.00 0.00 N ATOM 678 CA LEU A 41 -5.237 5.583 -2.386 1.00 0.00 C ATOM 679 C LEU A 41 -6.368 6.038 -3.303 1.00 0.00 C ATOM 680 O LEU A 41 -6.358 7.161 -3.806 1.00 0.00 O ATOM 681 CB LEU A 41 -4.320 4.611 -3.131 1.00 0.00 C ATOM 682 CG LEU A 41 -2.920 4.426 -2.544 1.00 0.00 C ATOM 683 CD1 LEU A 41 -2.235 3.221 -3.170 1.00 0.00 C ATOM 684 CD2 LEU A 41 -2.086 5.682 -2.748 1.00 0.00 C ATOM 0 H LEU A 41 -5.562 3.960 -1.099 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.661 6.459 -2.088 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.809 3.637 -3.167 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.218 4.955 -4.160 1.00 0.00 H new ATOM 0 HG LEU A 41 -3.016 4.248 -1.473 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.240 3.104 -2.741 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.823 2.325 -2.972 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -2.151 3.369 -4.247 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.093 5.532 -2.324 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.998 5.891 -3.814 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.569 6.524 -2.252 1.00 0.00 H new ATOM 696 N GLU A 42 -7.342 5.158 -3.514 1.00 0.00 N ATOM 697 CA GLU A 42 -8.480 5.471 -4.369 1.00 0.00 C ATOM 698 C GLU A 42 -9.411 6.473 -3.692 1.00 0.00 C ATOM 699 O GLU A 42 -9.832 7.455 -4.303 1.00 0.00 O ATOM 700 CB GLU A 42 -9.252 4.196 -4.716 1.00 0.00 C ATOM 701 CG GLU A 42 -9.881 3.518 -3.510 1.00 0.00 C ATOM 702 CD GLU A 42 -10.654 2.268 -3.881 1.00 0.00 C ATOM 703 OE1 GLU A 42 -10.975 2.102 -5.077 1.00 0.00 O ATOM 704 OE2 GLU A 42 -10.939 1.456 -2.977 1.00 0.00 O ATOM 0 H GLU A 42 -7.365 4.224 -3.105 1.00 0.00 H new ATOM 0 HA GLU A 42 -8.099 5.918 -5.287 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -10.035 4.439 -5.435 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -8.577 3.494 -5.206 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -9.100 3.259 -2.795 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -10.550 4.220 -3.011 1.00 0.00 H new ATOM 711 N GLU A 43 -9.727 6.217 -2.427 1.00 0.00 N ATOM 712 CA GLU A 43 -10.609 7.095 -1.667 1.00 0.00 C ATOM 713 C GLU A 43 -10.090 8.530 -1.680 1.00 0.00 C ATOM 714 O GLU A 43 -10.868 9.484 -1.721 1.00 0.00 O ATOM 715 CB GLU A 43 -10.739 6.601 -0.225 1.00 0.00 C ATOM 716 CG GLU A 43 -9.710 7.201 0.719 1.00 0.00 C ATOM 717 CD GLU A 43 -9.926 6.781 2.160 1.00 0.00 C ATOM 718 OE1 GLU A 43 -11.096 6.739 2.596 1.00 0.00 O ATOM 719 OE2 GLU A 43 -8.926 6.496 2.852 1.00 0.00 O ATOM 0 H GLU A 43 -9.386 5.409 -1.907 1.00 0.00 H new ATOM 0 HA GLU A 43 -11.591 7.077 -2.139 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -11.738 6.837 0.142 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -10.643 5.515 -0.212 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -8.712 6.899 0.402 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -9.750 8.288 0.651 1.00 0.00 H new