USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 317 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 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.0351 X(o=-0.035,f=-0.18) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 172:sc= 0.94 (180deg=0.891) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc=-0.00728 K(o=-0.0073,f=-1.1) USER MOD Single : A 35 SER OG : rot 180:sc= 0.096 USER MOD Single : A 38 GLN : amide:sc= 0.567 K(o=0.57,f=-4.4!) USER MOD Single : A 40 MET CE :methyl -165:sc= -0.972 (180deg=-1.17) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -165:sc= -0.0422 (180deg=-0.658) USER MOD Single : A 45 ASN : amide:sc= -0.0533 K(o=-0.053,f=-1.4!) USER MOD Single : A 49 TYR OH : rot 110:sc= -0.247 USER MOD Single : A 50 SER OG : rot -90:sc= 0.0208 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 105 N ALA A 17 4.128 2.565 -4.515 1.00 49.53 N ATOM 106 CA ALA A 17 3.511 1.526 -5.331 1.00 50.07 C ATOM 107 C ALA A 17 4.451 1.062 -6.436 1.00 50.51 C ATOM 108 O ALA A 17 4.657 -0.136 -6.628 1.00 49.49 O ATOM 109 CB ALA A 17 2.199 2.023 -5.920 1.00 49.73 C ATOM 0 HA ALA A 17 3.304 0.671 -4.687 1.00 50.07 H new ATOM 0 HB1 ALA A 17 1.751 1.236 -6.526 1.00 49.73 H new ATOM 0 HB2 ALA A 17 1.517 2.292 -5.114 1.00 49.73 H new ATOM 0 HB3 ALA A 17 2.388 2.898 -6.543 1.00 49.73 H new ATOM 115 N LYS A 18 5.021 2.019 -7.160 1.00 49.53 N ATOM 116 CA LYS A 18 5.940 1.712 -8.250 1.00 50.07 C ATOM 117 C LYS A 18 7.219 1.070 -7.727 1.00 50.51 C ATOM 118 O LYS A 18 7.818 0.226 -8.393 1.00 49.49 O ATOM 119 CB LYS A 18 6.272 2.975 -9.044 1.00 49.82 C ATOM 120 CG LYS A 18 5.130 3.493 -9.909 1.00 49.82 C ATOM 121 CD LYS A 18 5.529 4.760 -10.652 1.00 49.82 C ATOM 122 CE LYS A 18 4.385 5.282 -11.510 1.00 50.21 C ATOM 123 NZ LYS A 18 4.760 6.525 -12.239 1.00 49.70 N ATOM 0 H LYS A 18 4.862 3.016 -7.011 1.00 49.53 H new ATOM 0 HA LYS A 18 5.446 1.000 -8.911 1.00 50.07 H new ATOM 0 HB2 LYS A 18 6.569 3.759 -8.348 1.00 49.82 H new ATOM 0 HB3 LYS A 18 7.132 2.773 -9.682 1.00 49.82 H new ATOM 0 HG2 LYS A 18 4.837 2.726 -10.626 1.00 49.82 H new ATOM 0 HG3 LYS A 18 4.260 3.694 -9.284 1.00 49.82 H new ATOM 0 HD2 LYS A 18 5.828 5.525 -9.936 1.00 49.82 H new ATOM 0 HD3 LYS A 18 6.395 4.557 -11.282 1.00 49.82 H new ATOM 0 HE2 LYS A 18 4.090 4.516 -12.227 1.00 50.21 H new ATOM 0 HE3 LYS A 18 3.518 5.479 -10.879 1.00 50.21 H new ATOM 0 HZ1 LYS A 18 3.954 6.848 -12.812 1.00 49.70 H new ATOM 0 HZ2 LYS A 18 5.017 7.265 -11.555 1.00 49.70 H new ATOM 0 HZ3 LYS A 18 5.571 6.332 -12.861 1.00 49.70 H new ATOM 137 N GLN A 19 7.632 1.476 -6.532 1.00 49.53 N ATOM 138 CA GLN A 19 8.803 0.892 -5.887 1.00 50.07 C ATOM 139 C GLN A 19 8.610 -0.599 -5.644 1.00 50.51 C ATOM 140 O GLN A 19 9.477 -1.408 -5.976 1.00 49.49 O ATOM 141 CB GLN A 19 9.091 1.599 -4.560 1.00 49.82 C ATOM 142 CG GLN A 19 10.319 1.079 -3.831 1.00 49.82 C ATOM 143 CD GLN A 19 11.597 1.315 -4.614 1.00 50.55 C ATOM 144 OE1 GLN A 19 11.833 2.410 -5.130 1.00 49.45 O ATOM 145 NE2 GLN A 19 12.430 0.284 -4.709 1.00 49.38 N ATOM 0 H GLN A 19 7.173 2.208 -5.989 1.00 49.53 H new ATOM 0 HA GLN A 19 9.653 1.026 -6.557 1.00 50.07 H new ATOM 0 HB2 GLN A 19 9.219 2.665 -4.749 1.00 49.82 H new ATOM 0 HB3 GLN A 19 8.223 1.493 -3.909 1.00 49.82 H new ATOM 0 HG2 GLN A 19 10.396 1.567 -2.859 1.00 49.82 H new ATOM 0 HG3 GLN A 19 10.202 0.012 -3.643 1.00 49.82 H new ATOM 0 HE21 GLN A 19 12.195 -0.604 -4.266 1.00 49.38 H new ATOM 0 HE22 GLN A 19 13.305 0.381 -5.225 1.00 49.38 H new ATOM 154 N ALA A 20 7.471 -0.958 -5.064 1.00 49.53 N ATOM 155 CA ALA A 20 7.141 -2.357 -4.822 1.00 50.07 C ATOM 156 C ALA A 20 7.000 -3.123 -6.132 1.00 50.51 C ATOM 157 O ALA A 20 7.378 -4.291 -6.222 1.00 49.49 O ATOM 158 CB ALA A 20 5.865 -2.467 -4.001 1.00 49.73 C ATOM 0 H ALA A 20 6.759 -0.298 -4.752 1.00 49.53 H new ATOM 0 HA ALA A 20 7.960 -2.804 -4.258 1.00 50.07 H new ATOM 0 HB1 ALA A 20 5.632 -3.518 -3.829 1.00 49.73 H new ATOM 0 HB2 ALA A 20 6.004 -1.965 -3.044 1.00 49.73 H new ATOM 0 HB3 ALA A 20 5.043 -1.997 -4.541 1.00 49.73 H new ATOM 164 N PHE A 21 6.452 -2.459 -7.144 1.00 49.53 N ATOM 165 CA PHE A 21 6.341 -3.045 -8.474 1.00 50.07 C ATOM 166 C PHE A 21 7.711 -3.403 -9.036 1.00 50.51 C ATOM 167 O PHE A 21 7.909 -4.495 -9.566 1.00 49.49 O ATOM 168 CB PHE A 21 5.617 -2.087 -9.422 1.00 49.82 C ATOM 169 CG PHE A 21 4.151 -1.935 -9.127 1.00 50.00 C ATOM 170 CD1 PHE A 21 3.486 -2.869 -8.347 1.00 49.88 C ATOM 171 CD2 PHE A 21 3.436 -0.859 -9.630 1.00 49.88 C ATOM 172 CE1 PHE A 21 2.138 -2.730 -8.076 1.00 49.88 C ATOM 173 CE2 PHE A 21 2.089 -0.718 -9.359 1.00 49.88 C ATOM 174 CZ PHE A 21 1.439 -1.655 -8.581 1.00 49.88 C ATOM 0 H PHE A 21 6.077 -1.513 -7.068 1.00 49.53 H new ATOM 0 HA PHE A 21 5.760 -3.963 -8.386 1.00 50.07 H new ATOM 0 HB2 PHE A 21 6.093 -1.108 -9.367 1.00 49.82 H new ATOM 0 HB3 PHE A 21 5.737 -2.443 -10.445 1.00 49.82 H new ATOM 0 HD1 PHE A 21 4.027 -3.714 -7.947 1.00 49.88 H new ATOM 0 HD2 PHE A 21 3.938 -0.123 -10.241 1.00 49.88 H new ATOM 0 HE1 PHE A 21 1.632 -3.465 -7.468 1.00 49.88 H new ATOM 0 HE2 PHE A 21 1.544 0.126 -9.756 1.00 49.88 H new ATOM 0 HZ PHE A 21 0.386 -1.546 -8.369 1.00 49.88 H new ATOM 184 N LYS A 22 8.654 -2.474 -8.916 1.00 49.53 N ATOM 185 CA LYS A 22 10.009 -2.690 -9.407 1.00 50.07 C ATOM 186 C LYS A 22 10.673 -3.862 -8.694 1.00 50.51 C ATOM 187 O LYS A 22 11.399 -4.644 -9.307 1.00 49.49 O ATOM 188 CB LYS A 22 10.850 -1.425 -9.235 1.00 49.82 C ATOM 189 CG LYS A 22 10.493 -0.298 -10.193 1.00 49.82 C ATOM 190 CD LYS A 22 11.335 0.942 -9.929 1.00 49.82 C ATOM 191 CE LYS A 22 10.952 2.082 -10.860 1.00 50.21 C ATOM 192 NZ LYS A 22 11.759 3.306 -10.604 1.00 49.70 N ATOM 0 H LYS A 22 8.504 -1.563 -8.482 1.00 49.53 H new ATOM 0 HA LYS A 22 9.944 -2.929 -10.468 1.00 50.07 H new ATOM 0 HB2 LYS A 22 10.738 -1.065 -8.212 1.00 49.82 H new ATOM 0 HB3 LYS A 22 11.901 -1.681 -9.370 1.00 49.82 H new ATOM 0 HG2 LYS A 22 10.644 -0.630 -11.220 1.00 49.82 H new ATOM 0 HG3 LYS A 22 9.436 -0.051 -10.089 1.00 49.82 H new ATOM 0 HD2 LYS A 22 11.206 1.257 -8.894 1.00 49.82 H new ATOM 0 HD3 LYS A 22 12.390 0.702 -10.060 1.00 49.82 H new ATOM 0 HE2 LYS A 22 11.089 1.767 -11.894 1.00 50.21 H new ATOM 0 HE3 LYS A 22 9.894 2.313 -10.735 1.00 50.21 H new ATOM 0 HZ1 LYS A 22 11.466 4.058 -11.260 1.00 49.70 H new ATOM 0 HZ2 LYS A 22 11.609 3.622 -9.625 1.00 49.70 H new ATOM 0 HZ3 LYS A 22 12.767 3.094 -10.748 1.00 49.70 H new ATOM 206 N GLU A 23 10.418 -3.978 -7.395 1.00 49.53 N ATOM 207 CA GLU A 23 10.942 -5.088 -6.608 1.00 50.07 C ATOM 208 C GLU A 23 10.454 -6.425 -7.149 1.00 50.51 C ATOM 209 O GLU A 23 11.238 -7.357 -7.328 1.00 49.49 O ATOM 210 CB GLU A 23 10.543 -4.938 -5.138 1.00 49.82 C ATOM 211 CG GLU A 23 11.259 -3.815 -4.403 1.00 49.72 C ATOM 212 CD GLU A 23 10.672 -3.593 -3.037 1.00 50.62 C ATOM 213 OE1 GLU A 23 9.695 -4.228 -2.722 1.00 49.24 O ATOM 214 OE2 GLU A 23 11.263 -2.872 -2.268 1.00 49.24 O ATOM 0 H GLU A 23 9.851 -3.316 -6.865 1.00 49.53 H new ATOM 0 HA GLU A 23 12.029 -5.066 -6.684 1.00 50.07 H new ATOM 0 HB2 GLU A 23 9.468 -4.765 -5.082 1.00 49.82 H new ATOM 0 HB3 GLU A 23 10.742 -5.878 -4.623 1.00 49.82 H new ATOM 0 HG2 GLU A 23 12.318 -4.055 -4.311 1.00 49.72 H new ATOM 0 HG3 GLU A 23 11.190 -2.896 -4.984 1.00 49.72 H new ATOM 221 N ALA A 24 9.153 -6.514 -7.408 1.00 49.53 N ATOM 222 CA ALA A 24 8.570 -7.714 -7.996 1.00 50.07 C ATOM 223 C ALA A 24 9.093 -7.946 -9.407 1.00 50.51 C ATOM 224 O ALA A 24 9.290 -9.086 -9.828 1.00 49.49 O ATOM 225 CB ALA A 24 7.051 -7.617 -7.999 1.00 49.73 C ATOM 0 H ALA A 24 8.483 -5.769 -7.220 1.00 49.53 H new ATOM 0 HA ALA A 24 8.866 -8.567 -7.386 1.00 50.07 H new ATOM 0 HB1 ALA A 24 6.630 -8.520 -8.441 1.00 49.73 H new ATOM 0 HB2 ALA A 24 6.691 -7.512 -6.976 1.00 49.73 H new ATOM 0 HB3 ALA A 24 6.743 -6.750 -8.583 1.00 49.73 H new ATOM 231 N LEU A 25 9.316 -6.858 -10.136 1.00 49.53 N ATOM 232 CA LEU A 25 9.840 -6.939 -11.495 1.00 50.07 C ATOM 233 C LEU A 25 11.230 -7.564 -11.512 1.00 50.51 C ATOM 234 O LEU A 25 11.571 -8.315 -12.426 1.00 49.49 O ATOM 235 CB LEU A 25 9.873 -5.546 -12.135 1.00 49.82 C ATOM 236 CG LEU A 25 8.642 -5.185 -12.976 1.00 49.91 C ATOM 237 CD1 LEU A 25 7.432 -5.973 -12.495 1.00 49.73 C ATOM 238 CD2 LEU A 25 8.384 -3.689 -12.883 1.00 49.73 C ATOM 0 H LEU A 25 9.142 -5.908 -9.808 1.00 49.53 H new ATOM 0 HA LEU A 25 9.176 -7.579 -12.076 1.00 50.07 H new ATOM 0 HB2 LEU A 25 9.984 -4.803 -11.345 1.00 49.82 H new ATOM 0 HB3 LEU A 25 10.758 -5.475 -12.767 1.00 49.82 H new ATOM 0 HG LEU A 25 8.825 -5.445 -14.019 1.00 49.91 H new ATOM 0 HD11 LEU A 25 6.563 -5.710 -13.098 1.00 49.73 H new ATOM 0 HD12 LEU A 25 7.631 -7.040 -12.592 1.00 49.73 H new ATOM 0 HD13 LEU A 25 7.234 -5.734 -11.450 1.00 49.73 H new ATOM 0 HD21 LEU A 25 7.509 -3.433 -13.481 1.00 49.73 H new ATOM 0 HD22 LEU A 25 8.206 -3.414 -11.843 1.00 49.73 H new ATOM 0 HD23 LEU A 25 9.252 -3.146 -13.258 1.00 49.73 H new ATOM 250 N LYS A 26 12.027 -7.249 -10.498 1.00 49.53 N ATOM 251 CA LYS A 26 13.347 -7.851 -10.345 1.00 50.07 C ATOM 252 C LYS A 26 13.240 -9.337 -10.029 1.00 50.51 C ATOM 253 O LYS A 26 13.985 -10.153 -10.574 1.00 49.49 O ATOM 254 CB LYS A 26 14.138 -7.136 -9.249 1.00 49.82 C ATOM 255 CG LYS A 26 14.574 -5.722 -9.608 1.00 49.82 C ATOM 256 CD LYS A 26 15.299 -5.055 -8.449 1.00 49.82 C ATOM 257 CE LYS A 26 15.667 -3.616 -8.780 1.00 50.21 C ATOM 258 NZ LYS A 26 16.361 -2.945 -7.647 1.00 49.70 N ATOM 0 H LYS A 26 11.782 -6.579 -9.768 1.00 49.53 H new ATOM 0 HA LYS A 26 13.876 -7.741 -11.292 1.00 50.07 H new ATOM 0 HB2 LYS A 26 13.530 -7.097 -8.345 1.00 49.82 H new ATOM 0 HB3 LYS A 26 15.023 -7.727 -9.012 1.00 49.82 H new ATOM 0 HG2 LYS A 26 15.228 -5.751 -10.480 1.00 49.82 H new ATOM 0 HG3 LYS A 26 13.702 -5.129 -9.883 1.00 49.82 H new ATOM 0 HD2 LYS A 26 14.666 -5.076 -7.562 1.00 49.82 H new ATOM 0 HD3 LYS A 26 16.202 -5.617 -8.210 1.00 49.82 H new ATOM 0 HE2 LYS A 26 16.310 -3.599 -9.660 1.00 50.21 H new ATOM 0 HE3 LYS A 26 14.765 -3.060 -9.033 1.00 50.21 H new ATOM 0 HZ1 LYS A 26 16.594 -1.967 -7.913 1.00 49.70 H new ATOM 0 HZ2 LYS A 26 15.739 -2.938 -6.814 1.00 49.70 H new ATOM 0 HZ3 LYS A 26 17.236 -3.460 -7.421 1.00 49.70 H new ATOM 272 N GLU A 27 12.310 -9.685 -9.146 1.00 49.53 N ATOM 273 CA GLU A 27 12.073 -11.079 -8.792 1.00 50.07 C ATOM 274 C GLU A 27 11.610 -11.883 -10.000 1.00 50.51 C ATOM 275 O GLU A 27 11.901 -13.074 -10.114 1.00 49.49 O ATOM 276 CB GLU A 27 11.039 -11.177 -7.667 1.00 49.82 C ATOM 277 CG GLU A 27 10.756 -12.597 -7.196 1.00 49.72 C ATOM 278 CD GLU A 27 11.964 -13.206 -6.541 1.00 50.62 C ATOM 279 OE1 GLU A 27 12.905 -12.491 -6.291 1.00 49.24 O ATOM 280 OE2 GLU A 27 11.906 -14.360 -6.188 1.00 49.24 O ATOM 0 H GLU A 27 11.707 -9.019 -8.662 1.00 49.53 H new ATOM 0 HA GLU A 27 13.016 -11.500 -8.444 1.00 50.07 H new ATOM 0 HB2 GLU A 27 11.386 -10.588 -6.818 1.00 49.82 H new ATOM 0 HB3 GLU A 27 10.106 -10.727 -8.007 1.00 49.82 H new ATOM 0 HG2 GLU A 27 9.923 -12.590 -6.493 1.00 49.72 H new ATOM 0 HG3 GLU A 27 10.452 -13.210 -8.044 1.00 49.72 H new ATOM 287 N LYS A 28 10.888 -11.226 -10.901 1.00 49.53 N ATOM 288 CA LYS A 28 10.370 -11.883 -12.096 1.00 50.07 C ATOM 289 C LYS A 28 11.286 -11.652 -13.291 1.00 50.51 C ATOM 290 O LYS A 28 10.917 -11.934 -14.431 1.00 49.49 O ATOM 291 CB LYS A 28 8.959 -11.387 -12.411 1.00 49.82 C ATOM 292 CG LYS A 28 7.953 -11.595 -11.286 1.00 49.82 C ATOM 293 CD LYS A 28 7.494 -13.043 -11.216 1.00 49.82 C ATOM 294 CE LYS A 28 8.505 -13.910 -10.480 1.00 50.21 C ATOM 295 NZ LYS A 28 7.957 -15.258 -10.164 1.00 49.70 N ATOM 0 H LYS A 28 10.648 -10.238 -10.827 1.00 49.53 H new ATOM 0 HA LYS A 28 10.332 -12.954 -11.898 1.00 50.07 H new ATOM 0 HB2 LYS A 28 9.005 -10.324 -12.649 1.00 49.82 H new ATOM 0 HB3 LYS A 28 8.598 -11.898 -13.304 1.00 49.82 H new ATOM 0 HG2 LYS A 28 8.402 -11.307 -10.336 1.00 49.82 H new ATOM 0 HG3 LYS A 28 7.092 -10.945 -11.441 1.00 49.82 H new ATOM 0 HD2 LYS A 28 6.530 -13.097 -10.711 1.00 49.82 H new ATOM 0 HD3 LYS A 28 7.347 -13.429 -12.225 1.00 49.82 H new ATOM 0 HE2 LYS A 28 9.403 -14.017 -11.089 1.00 50.21 H new ATOM 0 HE3 LYS A 28 8.804 -13.414 -9.556 1.00 50.21 H new ATOM 0 HZ1 LYS A 28 8.715 -15.861 -9.786 1.00 49.70 H new ATOM 0 HZ2 LYS A 28 7.201 -15.168 -9.456 1.00 49.70 H new ATOM 0 HZ3 LYS A 28 7.571 -15.687 -11.029 1.00 49.70 H new ATOM 309 N ARG A 29 12.481 -11.137 -13.024 1.00 49.53 N ATOM 310 CA ARG A 29 13.454 -10.870 -14.078 1.00 50.07 C ATOM 311 C ARG A 29 12.778 -10.301 -15.318 1.00 50.51 C ATOM 312 O ARG A 29 12.924 -10.836 -16.418 1.00 49.49 O ATOM 313 CB ARG A 29 14.289 -12.098 -14.412 1.00 49.82 C ATOM 314 CG ARG A 29 15.181 -12.590 -13.283 1.00 49.82 C ATOM 315 CD ARG A 29 16.062 -13.728 -13.651 1.00 50.20 C ATOM 316 NE ARG A 29 16.857 -14.255 -12.553 1.00 49.30 N ATOM 317 CZ ARG A 29 17.691 -15.308 -12.650 1.00 50.64 C ATOM 318 NH1 ARG A 29 17.817 -15.972 -13.777 1.00 49.20 N ATOM 319 NH2 ARG A 29 18.363 -15.672 -11.572 1.00 49.20 N ATOM 0 H ARG A 29 12.800 -10.896 -12.086 1.00 49.53 H new ATOM 0 HA ARG A 29 14.142 -10.116 -13.697 1.00 50.07 H new ATOM 0 HB2 ARG A 29 13.619 -12.906 -14.705 1.00 49.82 H new ATOM 0 HB3 ARG A 29 14.913 -11.871 -15.277 1.00 49.82 H new ATOM 0 HG2 ARG A 29 15.801 -11.762 -12.939 1.00 49.82 H new ATOM 0 HG3 ARG A 29 14.553 -12.889 -12.444 1.00 49.82 H new ATOM 0 HD2 ARG A 29 15.446 -14.531 -14.056 1.00 50.20 H new ATOM 0 HD3 ARG A 29 16.733 -13.408 -14.448 1.00 50.20 H new ATOM 0 HE ARG A 29 16.777 -13.795 -11.646 1.00 49.30 H new ATOM 0 HH11 ARG A 29 17.278 -15.692 -14.597 1.00 49.20 H new ATOM 0 HH12 ARG A 29 18.454 -16.767 -13.832 1.00 49.20 H new ATOM 0 HH21 ARG A 29 18.242 -15.159 -10.698 1.00 49.20 H new ATOM 0 HH22 ARG A 29 19.002 -16.466 -11.613 1.00 49.20 H new ATOM 333 N VAL A 30 12.039 -9.212 -15.137 1.00 49.53 N ATOM 334 CA VAL A 30 11.336 -8.571 -16.241 1.00 50.07 C ATOM 335 C VAL A 30 12.303 -7.820 -17.148 1.00 50.51 C ATOM 336 O VAL A 30 12.997 -6.903 -16.708 1.00 49.49 O ATOM 337 CB VAL A 30 10.259 -7.593 -15.734 1.00 49.91 C ATOM 338 CG1 VAL A 30 9.599 -6.875 -16.901 1.00 49.73 C ATOM 339 CG2 VAL A 30 9.217 -8.330 -14.906 1.00 49.73 C ATOM 0 H VAL A 30 11.911 -8.754 -14.234 1.00 49.53 H new ATOM 0 HA VAL A 30 10.853 -9.366 -16.809 1.00 50.07 H new ATOM 0 HB VAL A 30 10.741 -6.849 -15.100 1.00 49.91 H new ATOM 0 HG11 VAL A 30 8.841 -6.188 -16.524 1.00 49.73 H new ATOM 0 HG12 VAL A 30 10.352 -6.315 -17.456 1.00 49.73 H new ATOM 0 HG13 VAL A 30 9.131 -7.606 -17.560 1.00 49.73 H new ATOM 0 HG21 VAL A 30 8.464 -7.624 -14.556 1.00 49.73 H new ATOM 0 HG22 VAL A 30 8.740 -9.095 -15.519 1.00 49.73 H new ATOM 0 HG23 VAL A 30 9.699 -8.800 -14.049 1.00 49.73 H new ATOM 349 N PRO A 31 12.344 -8.213 -18.416 1.00 49.71 N ATOM 350 CA PRO A 31 13.279 -7.629 -19.369 1.00 50.02 C ATOM 351 C PRO A 31 13.137 -6.112 -19.422 1.00 50.51 C ATOM 352 O PRO A 31 12.036 -5.578 -19.288 1.00 49.49 O ATOM 353 CB PRO A 31 12.913 -8.291 -20.708 1.00 49.82 C ATOM 354 CG PRO A 31 12.290 -9.607 -20.333 1.00 49.82 C ATOM 355 CD PRO A 31 11.381 -9.115 -19.063 1.00 50.00 C ATOM 0 HA PRO A 31 14.321 -7.804 -19.100 1.00 50.02 H new ATOM 0 HB2 PRO A 31 12.218 -7.673 -21.277 1.00 49.82 H new ATOM 0 HB3 PRO A 31 13.795 -8.435 -21.331 1.00 49.82 H new ATOM 0 HG2 PRO A 31 11.691 -10.033 -21.138 1.00 49.82 H new ATOM 0 HG3 PRO A 31 13.030 -10.358 -20.054 1.00 49.82 H new ATOM 0 HD2 PRO A 31 10.470 -8.604 -19.372 1.00 50.00 H new ATOM 0 HD3 PRO A 31 11.080 -9.940 -18.418 1.00 50.00 H new ATOM 363 N SER A 32 14.256 -5.425 -19.619 1.00 49.53 N ATOM 364 CA SER A 32 14.255 -3.970 -19.712 1.00 50.07 C ATOM 365 C SER A 32 13.543 -3.500 -20.974 1.00 50.51 C ATOM 366 O SER A 32 13.185 -2.328 -21.096 1.00 49.49 O ATOM 367 CB SER A 32 15.676 -3.443 -19.681 1.00 50.05 C ATOM 368 OG SER A 32 16.404 -3.826 -20.816 1.00 49.34 O ATOM 0 H SER A 32 15.177 -5.853 -19.718 1.00 49.53 H new ATOM 0 HA SER A 32 13.712 -3.576 -18.853 1.00 50.07 H new ATOM 0 HB2 SER A 32 15.658 -2.355 -19.612 1.00 50.05 H new ATOM 0 HB3 SER A 32 16.179 -3.810 -18.787 1.00 50.05 H new ATOM 0 HG SER A 32 17.313 -3.465 -20.758 1.00 49.34 H new ATOM 374 N ASN A 33 13.338 -4.420 -21.910 1.00 49.53 N ATOM 375 CA ASN A 33 12.658 -4.104 -23.160 1.00 50.07 C ATOM 376 C ASN A 33 11.164 -4.383 -23.062 1.00 50.51 C ATOM 377 O ASN A 33 10.411 -4.124 -23.999 1.00 49.49 O ATOM 378 CB ASN A 33 13.259 -4.867 -24.327 1.00 49.82 C ATOM 379 CG ASN A 33 14.642 -4.411 -24.701 1.00 50.55 C ATOM 380 OD1 ASN A 33 15.009 -3.247 -24.502 1.00 49.45 O ATOM 381 ND2 ASN A 33 15.382 -5.299 -25.313 1.00 49.38 N ATOM 0 H ASN A 33 13.634 -5.393 -21.826 1.00 49.53 H new ATOM 0 HA ASN A 33 12.798 -3.038 -23.341 1.00 50.07 H new ATOM 0 HB2 ASN A 33 13.291 -5.928 -24.078 1.00 49.82 H new ATOM 0 HB3 ASN A 33 12.605 -4.762 -25.193 1.00 49.82 H new ATOM 0 HD21 ASN A 33 16.310 -5.044 -25.652 1.00 49.38 H new ATOM 0 HD22 ASN A 33 15.031 -6.247 -25.452 1.00 49.38 H new ATOM 388 N ALA A 34 10.742 -4.914 -21.918 1.00 49.53 N ATOM 389 CA ALA A 34 9.331 -5.196 -21.681 1.00 50.07 C ATOM 390 C ALA A 34 8.572 -3.931 -21.302 1.00 50.51 C ATOM 391 O ALA A 34 9.109 -3.052 -20.627 1.00 49.49 O ATOM 392 CB ALA A 34 9.178 -6.255 -20.598 1.00 49.73 C ATOM 0 H ALA A 34 11.357 -5.157 -21.141 1.00 49.53 H new ATOM 0 HA ALA A 34 8.903 -5.577 -22.608 1.00 50.07 H new ATOM 0 HB1 ALA A 34 8.120 -6.455 -20.432 1.00 49.73 H new ATOM 0 HB2 ALA A 34 9.676 -7.172 -20.913 1.00 49.73 H new ATOM 0 HB3 ALA A 34 9.629 -5.897 -19.673 1.00 49.73 H new ATOM 398 N SER A 35 7.321 -3.844 -21.739 1.00 49.53 N ATOM 399 CA SER A 35 6.491 -2.678 -21.461 1.00 50.07 C ATOM 400 C SER A 35 5.975 -2.698 -20.028 1.00 50.51 C ATOM 401 O SER A 35 6.012 -3.732 -19.360 1.00 49.49 O ATOM 402 CB SER A 35 5.334 -2.616 -22.438 1.00 50.05 C ATOM 403 OG SER A 35 4.385 -3.619 -22.196 1.00 49.34 O ATOM 0 H SER A 35 6.859 -4.568 -22.288 1.00 49.53 H new ATOM 0 HA SER A 35 7.106 -1.787 -21.583 1.00 50.07 H new ATOM 0 HB2 SER A 35 4.854 -1.640 -22.370 1.00 50.05 H new ATOM 0 HB3 SER A 35 5.713 -2.714 -23.455 1.00 50.05 H new ATOM 0 HG SER A 35 3.655 -3.543 -22.846 1.00 49.34 H new ATOM 409 N TRP A 36 5.493 -1.552 -19.561 1.00 49.53 N ATOM 410 CA TRP A 36 4.906 -1.452 -18.229 1.00 50.07 C ATOM 411 C TRP A 36 3.767 -2.447 -18.053 1.00 50.51 C ATOM 412 O TRP A 36 3.688 -3.141 -17.040 1.00 49.49 O ATOM 413 CB TRP A 36 4.407 -0.030 -17.973 1.00 49.82 C ATOM 414 CG TRP A 36 3.812 0.159 -16.610 1.00 49.97 C ATOM 415 CD1 TRP A 36 2.490 0.284 -16.307 1.00 50.03 C ATOM 416 CD2 TRP A 36 4.519 0.242 -15.366 1.00 49.98 C ATOM 417 NE1 TRP A 36 2.326 0.442 -14.953 1.00 49.39 N ATOM 418 CE2 TRP A 36 3.560 0.418 -14.353 1.00 50.13 C ATOM 419 CE3 TRP A 36 5.873 0.185 -15.013 1.00 49.88 C ATOM 420 CZ2 TRP A 36 3.905 0.538 -13.016 1.00 49.88 C ATOM 421 CZ3 TRP A 36 6.219 0.304 -13.671 1.00 49.88 C ATOM 422 CH2 TRP A 36 5.263 0.475 -12.702 1.00 49.88 C ATOM 0 H TRP A 36 5.497 -0.677 -20.086 1.00 49.53 H new ATOM 0 HA TRP A 36 5.682 -1.692 -17.502 1.00 50.07 H new ATOM 0 HB2 TRP A 36 5.237 0.666 -18.098 1.00 49.82 H new ATOM 0 HB3 TRP A 36 3.661 0.226 -18.725 1.00 49.82 H new ATOM 0 HD1 TRP A 36 1.686 0.262 -17.028 1.00 50.03 H new ATOM 0 HE1 TRP A 36 1.434 0.558 -14.472 1.00 49.39 H new ATOM 0 HE3 TRP A 36 6.634 0.051 -15.768 1.00 49.88 H new ATOM 0 HZ2 TRP A 36 3.155 0.674 -12.251 1.00 49.88 H new ATOM 0 HZ3 TRP A 36 7.260 0.261 -13.386 1.00 49.88 H new ATOM 0 HH2 TRP A 36 5.569 0.563 -11.670 1.00 49.88 H new ATOM 433 N GLU A 37 2.886 -2.512 -19.046 1.00 49.53 N ATOM 434 CA GLU A 37 1.768 -3.447 -19.018 1.00 50.07 C ATOM 435 C GLU A 37 2.254 -4.881 -18.852 1.00 50.51 C ATOM 436 O GLU A 37 1.743 -5.627 -18.017 1.00 49.49 O ATOM 437 CB GLU A 37 0.930 -3.319 -20.292 1.00 49.82 C ATOM 438 CG GLU A 37 -0.289 -4.229 -20.336 1.00 49.72 C ATOM 439 CD GLU A 37 -1.097 -3.999 -21.584 1.00 50.62 C ATOM 440 OE1 GLU A 37 -0.736 -3.140 -22.352 1.00 49.24 O ATOM 441 OE2 GLU A 37 -2.009 -4.754 -21.824 1.00 49.24 O ATOM 0 H GLU A 37 2.925 -1.927 -19.881 1.00 49.53 H new ATOM 0 HA GLU A 37 1.145 -3.197 -18.159 1.00 50.07 H new ATOM 0 HB2 GLU A 37 0.600 -2.285 -20.393 1.00 49.82 H new ATOM 0 HB3 GLU A 37 1.563 -3.538 -21.152 1.00 49.82 H new ATOM 0 HG2 GLU A 37 0.030 -5.270 -20.293 1.00 49.72 H new ATOM 0 HG3 GLU A 37 -0.911 -4.050 -19.459 1.00 49.72 H new ATOM 448 N GLN A 38 3.244 -5.261 -19.652 1.00 49.53 N ATOM 449 CA GLN A 38 3.811 -6.603 -19.585 1.00 50.07 C ATOM 450 C GLN A 38 4.434 -6.872 -18.222 1.00 50.51 C ATOM 451 O GLN A 38 4.336 -7.978 -17.691 1.00 49.49 O ATOM 452 CB GLN A 38 4.863 -6.795 -20.681 1.00 49.82 C ATOM 453 CG GLN A 38 4.289 -6.917 -22.082 1.00 49.82 C ATOM 454 CD GLN A 38 5.351 -6.785 -23.157 1.00 50.55 C ATOM 455 OE1 GLN A 38 6.490 -6.400 -22.879 1.00 49.45 O ATOM 456 NE2 GLN A 38 4.982 -7.102 -24.393 1.00 49.38 N ATOM 0 H GLN A 38 3.671 -4.658 -20.355 1.00 49.53 H new ATOM 0 HA GLN A 38 2.998 -7.313 -19.738 1.00 50.07 H new ATOM 0 HB2 GLN A 38 5.555 -5.953 -20.656 1.00 49.82 H new ATOM 0 HB3 GLN A 38 5.443 -7.691 -20.459 1.00 49.82 H new ATOM 0 HG2 GLN A 38 3.790 -7.881 -22.184 1.00 49.82 H new ATOM 0 HG3 GLN A 38 3.530 -6.148 -22.229 1.00 49.82 H new ATOM 0 HE21 GLN A 38 4.029 -7.416 -24.576 1.00 49.38 H new ATOM 0 HE22 GLN A 38 5.652 -7.032 -25.159 1.00 49.38 H new ATOM 465 N ALA A 39 5.074 -5.853 -17.659 1.00 49.53 N ATOM 466 CA ALA A 39 5.672 -5.962 -16.333 1.00 50.07 C ATOM 467 C ALA A 39 4.610 -6.220 -15.271 1.00 50.51 C ATOM 468 O ALA A 39 4.824 -7.002 -14.344 1.00 49.49 O ATOM 469 CB ALA A 39 6.461 -4.703 -16.003 1.00 49.73 C ATOM 0 H ALA A 39 5.192 -4.941 -18.101 1.00 49.53 H new ATOM 0 HA ALA A 39 6.355 -6.812 -16.338 1.00 50.07 H new ATOM 0 HB1 ALA A 39 6.901 -4.799 -15.011 1.00 49.73 H new ATOM 0 HB2 ALA A 39 7.253 -4.566 -16.740 1.00 49.73 H new ATOM 0 HB3 ALA A 39 5.795 -3.841 -16.022 1.00 49.73 H new ATOM 475 N MET A 40 3.467 -5.559 -15.411 1.00 49.53 N ATOM 476 CA MET A 40 2.355 -5.747 -14.487 1.00 50.07 C ATOM 477 C MET A 40 1.744 -7.134 -14.634 1.00 50.51 C ATOM 478 O MET A 40 1.305 -7.738 -13.655 1.00 49.49 O ATOM 479 CB MET A 40 1.291 -4.675 -14.715 1.00 49.82 C ATOM 480 CG MET A 40 1.743 -3.259 -14.385 1.00 49.86 C ATOM 481 SD MET A 40 2.330 -3.095 -12.686 1.00 49.91 S ATOM 482 CE MET A 40 4.102 -3.165 -12.932 1.00 49.78 C ATOM 0 H MET A 40 3.286 -4.887 -16.157 1.00 49.53 H new ATOM 0 HA MET A 40 2.742 -5.655 -13.472 1.00 50.07 H new ATOM 0 HB2 MET A 40 0.976 -4.709 -15.758 1.00 49.82 H new ATOM 0 HB3 MET A 40 0.416 -4.914 -14.110 1.00 49.82 H new ATOM 0 HG2 MET A 40 2.539 -2.967 -15.070 1.00 49.86 H new ATOM 0 HG3 MET A 40 0.914 -2.570 -14.547 1.00 49.86 H new ATOM 0 HE1 MET A 40 4.595 -3.344 -11.977 1.00 49.78 H new ATOM 0 HE2 MET A 40 4.342 -3.974 -13.622 1.00 49.78 H new ATOM 0 HE3 MET A 40 4.449 -2.219 -13.348 1.00 49.78 H new ATOM 492 N LYS A 41 1.719 -7.637 -15.864 1.00 49.53 N ATOM 493 CA LYS A 41 1.201 -8.972 -16.136 1.00 50.07 C ATOM 494 C LYS A 41 2.026 -10.038 -15.427 1.00 50.51 C ATOM 495 O LYS A 41 1.489 -11.038 -14.951 1.00 49.49 O ATOM 496 CB LYS A 41 1.177 -9.241 -17.642 1.00 49.82 C ATOM 497 CG LYS A 41 0.079 -8.502 -18.395 1.00 49.82 C ATOM 498 CD LYS A 41 0.128 -8.808 -19.885 1.00 49.82 C ATOM 499 CE LYS A 41 -1.038 -8.165 -20.622 1.00 50.21 C ATOM 500 NZ LYS A 41 -0.994 -8.442 -22.083 1.00 49.70 N ATOM 0 H LYS A 41 2.052 -7.139 -16.689 1.00 49.53 H new ATOM 0 HA LYS A 41 0.182 -9.018 -15.752 1.00 50.07 H new ATOM 0 HB2 LYS A 41 2.142 -8.961 -18.064 1.00 49.82 H new ATOM 0 HB3 LYS A 41 1.056 -10.312 -17.806 1.00 49.82 H new ATOM 0 HG2 LYS A 41 -0.894 -8.787 -17.995 1.00 49.82 H new ATOM 0 HG3 LYS A 41 0.187 -7.429 -18.238 1.00 49.82 H new ATOM 0 HD2 LYS A 41 1.068 -8.446 -20.302 1.00 49.82 H new ATOM 0 HD3 LYS A 41 0.106 -9.887 -20.037 1.00 49.82 H new ATOM 0 HE2 LYS A 41 -1.976 -8.537 -20.211 1.00 50.21 H new ATOM 0 HE3 LYS A 41 -1.022 -7.088 -20.456 1.00 50.21 H new ATOM 0 HZ1 LYS A 41 -1.805 -7.986 -22.547 1.00 49.70 H new ATOM 0 HZ2 LYS A 41 -0.110 -8.065 -22.481 1.00 49.70 H new ATOM 0 HZ3 LYS A 41 -1.035 -9.469 -22.243 1.00 49.70 H new ATOM 514 N MET A 42 3.335 -9.819 -15.360 1.00 49.53 N ATOM 515 CA MET A 42 4.228 -10.724 -14.646 1.00 50.07 C ATOM 516 C MET A 42 3.904 -10.756 -13.157 1.00 50.51 C ATOM 517 O MET A 42 3.950 -11.811 -12.525 1.00 49.49 O ATOM 518 CB MET A 42 5.682 -10.310 -14.862 1.00 49.82 C ATOM 519 CG MET A 42 6.199 -10.538 -16.275 1.00 49.86 C ATOM 520 SD MET A 42 6.176 -12.277 -16.751 1.00 49.91 S ATOM 521 CE MET A 42 7.447 -12.939 -15.676 1.00 49.78 C ATOM 0 H MET A 42 3.801 -9.021 -15.792 1.00 49.53 H new ATOM 0 HA MET A 42 4.081 -11.728 -15.045 1.00 50.07 H new ATOM 0 HB2 MET A 42 5.786 -9.253 -14.617 1.00 49.82 H new ATOM 0 HB3 MET A 42 6.312 -10.863 -14.165 1.00 49.82 H new ATOM 0 HG2 MET A 42 5.592 -9.965 -16.976 1.00 49.86 H new ATOM 0 HG3 MET A 42 7.218 -10.158 -16.351 1.00 49.86 H new ATOM 0 HE1 MET A 42 7.740 -13.929 -16.026 1.00 49.78 H new ATOM 0 HE2 MET A 42 8.314 -12.279 -15.688 1.00 49.78 H new ATOM 0 HE3 MET A 42 7.061 -13.013 -14.659 1.00 49.78 H new ATOM 531 N ILE A 43 3.576 -9.594 -12.604 1.00 49.53 N ATOM 532 CA ILE A 43 3.155 -9.501 -11.211 1.00 50.07 C ATOM 533 C ILE A 43 1.828 -10.216 -10.989 1.00 50.51 C ATOM 534 O ILE A 43 1.638 -10.895 -9.980 1.00 49.49 O ATOM 535 CB ILE A 43 3.020 -8.036 -10.757 1.00 49.91 C ATOM 536 CG1 ILE A 43 4.397 -7.368 -10.696 1.00 49.82 C ATOM 537 CG2 ILE A 43 2.327 -7.959 -9.406 1.00 49.73 C ATOM 538 CD1 ILE A 43 4.341 -5.873 -10.483 1.00 49.73 C ATOM 0 H ILE A 43 3.594 -8.703 -13.099 1.00 49.53 H new ATOM 0 HA ILE A 43 3.930 -9.985 -10.616 1.00 50.07 H new ATOM 0 HB ILE A 43 2.410 -7.502 -11.485 1.00 49.91 H new ATOM 0 HG12 ILE A 43 4.974 -7.819 -9.889 1.00 49.82 H new ATOM 0 HG13 ILE A 43 4.932 -7.574 -11.623 1.00 49.82 H new ATOM 0 HG21 ILE A 43 2.240 -6.916 -9.101 1.00 49.73 H new ATOM 0 HG22 ILE A 43 1.333 -8.399 -9.482 1.00 49.73 H new ATOM 0 HG23 ILE A 43 2.911 -8.506 -8.666 1.00 49.73 H new ATOM 0 HD11 ILE A 43 5.354 -5.472 -10.451 1.00 49.73 H new ATOM 0 HD12 ILE A 43 3.793 -5.409 -11.303 1.00 49.73 H new ATOM 0 HD13 ILE A 43 3.836 -5.658 -9.541 1.00 49.73 H new ATOM 550 N ILE A 44 0.910 -10.058 -11.937 1.00 49.53 N ATOM 551 CA ILE A 44 -0.401 -10.687 -11.845 1.00 50.07 C ATOM 552 C ILE A 44 -0.289 -12.205 -11.896 1.00 50.51 C ATOM 553 O ILE A 44 -0.967 -12.913 -11.151 1.00 49.49 O ATOM 554 CB ILE A 44 -1.335 -10.212 -12.974 1.00 49.91 C ATOM 555 CG1 ILE A 44 -1.680 -8.731 -12.795 1.00 49.82 C ATOM 556 CG2 ILE A 44 -2.601 -11.055 -13.008 1.00 49.73 C ATOM 557 CD1 ILE A 44 -2.324 -8.103 -14.009 1.00 49.73 C ATOM 0 H ILE A 44 1.051 -9.499 -12.778 1.00 49.53 H new ATOM 0 HA ILE A 44 -0.825 -10.390 -10.886 1.00 50.07 H new ATOM 0 HB ILE A 44 -0.816 -10.332 -13.925 1.00 49.91 H new ATOM 0 HG12 ILE A 44 -2.352 -8.625 -11.943 1.00 49.82 H new ATOM 0 HG13 ILE A 44 -0.770 -8.182 -12.554 1.00 49.82 H new ATOM 0 HG21 ILE A 44 -3.249 -10.706 -13.812 1.00 49.73 H new ATOM 0 HG22 ILE A 44 -2.339 -12.099 -13.181 1.00 49.73 H new ATOM 0 HG23 ILE A 44 -3.123 -10.966 -12.055 1.00 49.73 H new ATOM 0 HD11 ILE A 44 -2.539 -7.054 -13.805 1.00 49.73 H new ATOM 0 HD12 ILE A 44 -1.646 -8.176 -14.859 1.00 49.73 H new ATOM 0 HD13 ILE A 44 -3.253 -8.625 -14.239 1.00 49.73 H new ATOM 569 N ASN A 45 0.570 -12.700 -12.780 1.00 49.53 N ATOM 570 CA ASN A 45 0.713 -14.136 -12.989 1.00 50.07 C ATOM 571 C ASN A 45 1.254 -14.823 -11.741 1.00 50.51 C ATOM 572 O ASN A 45 0.954 -15.988 -11.483 1.00 49.49 O ATOM 573 CB ASN A 45 1.601 -14.439 -14.181 1.00 49.82 C ATOM 574 CG ASN A 45 0.943 -14.178 -15.508 1.00 50.55 C ATOM 575 OD1 ASN A 45 -0.287 -14.136 -15.616 1.00 49.45 O ATOM 576 ND2 ASN A 45 1.754 -14.085 -16.531 1.00 49.38 N ATOM 0 H ASN A 45 1.179 -12.127 -13.364 1.00 49.53 H new ATOM 0 HA ASN A 45 -0.281 -14.531 -13.197 1.00 50.07 H new ATOM 0 HB2 ASN A 45 2.507 -13.837 -14.110 1.00 49.82 H new ATOM 0 HB3 ASN A 45 1.908 -15.484 -14.137 1.00 49.82 H new ATOM 0 HD21 ASN A 45 1.377 -13.972 -17.472 1.00 49.38 H new ATOM 0 HD22 ASN A 45 2.763 -14.126 -16.387 1.00 49.38 H new ATOM 583 N ASP A 46 2.052 -14.093 -10.969 1.00 49.53 N ATOM 584 CA ASP A 46 2.656 -14.638 -9.760 1.00 50.07 C ATOM 585 C ASP A 46 1.779 -14.380 -8.542 1.00 50.51 C ATOM 586 O ASP A 46 1.685 -13.250 -8.061 1.00 49.49 O ATOM 587 CB ASP A 46 4.049 -14.043 -9.540 1.00 49.72 C ATOM 588 CG ASP A 46 4.812 -14.644 -8.367 1.00 50.62 C ATOM 589 OD1 ASP A 46 4.251 -15.459 -7.674 1.00 49.24 O ATOM 590 OD2 ASP A 46 5.991 -14.403 -8.265 1.00 49.24 O ATOM 0 H ASP A 46 2.295 -13.121 -11.160 1.00 49.53 H new ATOM 0 HA ASP A 46 2.749 -15.716 -9.892 1.00 50.07 H new ATOM 0 HB2 ASP A 46 4.636 -14.179 -10.448 1.00 49.72 H new ATOM 0 HB3 ASP A 46 3.951 -12.969 -9.382 1.00 49.72 H new ATOM 595 N PRO A 47 1.138 -15.433 -8.046 1.00 49.71 N ATOM 596 CA PRO A 47 0.221 -15.312 -6.918 1.00 50.02 C ATOM 597 C PRO A 47 0.912 -14.685 -5.713 1.00 50.51 C ATOM 598 O PRO A 47 0.264 -14.069 -4.867 1.00 49.49 O ATOM 599 CB PRO A 47 -0.227 -16.756 -6.642 1.00 49.82 C ATOM 600 CG PRO A 47 -0.076 -17.469 -7.958 1.00 49.82 C ATOM 601 CD PRO A 47 1.357 -16.832 -8.435 1.00 50.00 C ATOM 0 HA PRO A 47 -0.625 -14.658 -7.129 1.00 50.02 H new ATOM 0 HB2 PRO A 47 0.387 -17.219 -5.870 1.00 49.82 H new ATOM 0 HB3 PRO A 47 -1.259 -16.789 -6.291 1.00 49.82 H new ATOM 0 HG2 PRO A 47 -0.039 -18.553 -7.847 1.00 49.82 H new ATOM 0 HG3 PRO A 47 -0.887 -17.247 -8.652 1.00 49.82 H new ATOM 0 HD2 PRO A 47 2.207 -17.282 -7.922 1.00 50.00 H new ATOM 0 HD3 PRO A 47 1.532 -16.947 -9.505 1.00 50.00 H new ATOM 609 N ARG A 48 2.228 -14.847 -5.641 1.00 49.53 N ATOM 610 CA ARG A 48 3.002 -14.335 -4.516 1.00 50.07 C ATOM 611 C ARG A 48 2.904 -12.818 -4.424 1.00 50.51 C ATOM 612 O ARG A 48 3.037 -12.242 -3.345 1.00 49.49 O ATOM 613 CB ARG A 48 4.451 -14.798 -4.559 1.00 49.82 C ATOM 614 CG ARG A 48 4.655 -16.285 -4.316 1.00 49.82 C ATOM 615 CD ARG A 48 6.064 -16.739 -4.445 1.00 50.20 C ATOM 616 NE ARG A 48 6.259 -18.164 -4.234 1.00 49.30 N ATOM 617 CZ ARG A 48 7.423 -18.815 -4.432 1.00 50.64 C ATOM 618 NH1 ARG A 48 8.485 -18.182 -4.878 1.00 49.20 N ATOM 619 NH2 ARG A 48 7.461 -20.113 -4.186 1.00 49.20 N ATOM 0 H ARG A 48 2.782 -15.329 -6.349 1.00 49.53 H new ATOM 0 HA ARG A 48 2.564 -14.753 -3.609 1.00 50.07 H new ATOM 0 HB2 ARG A 48 4.870 -14.543 -5.532 1.00 49.82 H new ATOM 0 HB3 ARG A 48 5.017 -14.242 -3.812 1.00 49.82 H new ATOM 0 HG2 ARG A 48 4.297 -16.530 -3.316 1.00 49.82 H new ATOM 0 HG3 ARG A 48 4.040 -16.844 -5.021 1.00 49.82 H new ATOM 0 HD2 ARG A 48 6.427 -16.479 -5.439 1.00 50.20 H new ATOM 0 HD3 ARG A 48 6.676 -16.191 -3.729 1.00 50.20 H new ATOM 0 HE ARG A 48 5.459 -18.710 -3.914 1.00 49.30 H new ATOM 0 HH11 ARG A 48 8.436 -17.183 -5.080 1.00 49.20 H new ATOM 0 HH12 ARG A 48 9.358 -18.689 -5.022 1.00 49.20 H new ATOM 0 HH21 ARG A 48 6.624 -20.594 -3.856 1.00 49.20 H new ATOM 0 HH22 ARG A 48 8.327 -20.633 -4.326 1.00 49.20 H new ATOM 633 N TYR A 49 2.669 -12.175 -5.564 1.00 49.53 N ATOM 634 CA TYR A 49 2.545 -10.724 -5.612 1.00 50.07 C ATOM 635 C TYR A 49 1.138 -10.305 -6.019 1.00 50.51 C ATOM 636 O TYR A 49 0.945 -9.251 -6.626 1.00 49.49 O ATOM 637 CB TYR A 49 3.570 -10.131 -6.582 1.00 49.82 C ATOM 638 CG TYR A 49 5.008 -10.351 -6.164 1.00 50.00 C ATOM 639 CD1 TYR A 49 5.546 -9.671 -5.083 1.00 49.88 C ATOM 640 CD2 TYR A 49 5.823 -11.237 -6.855 1.00 49.88 C ATOM 641 CE1 TYR A 49 6.857 -9.867 -4.696 1.00 49.88 C ATOM 642 CE2 TYR A 49 7.135 -11.443 -6.477 1.00 49.88 C ATOM 643 CZ TYR A 49 7.649 -10.755 -5.397 1.00 50.11 C ATOM 644 OH TYR A 49 8.957 -10.953 -5.017 1.00 49.46 O ATOM 0 H TYR A 49 2.561 -12.637 -6.467 1.00 49.53 H new ATOM 0 HA TYR A 49 2.740 -10.339 -4.611 1.00 50.07 H new ATOM 0 HB2 TYR A 49 3.418 -10.569 -7.569 1.00 49.82 H new ATOM 0 HB3 TYR A 49 3.389 -9.060 -6.677 1.00 49.82 H new ATOM 0 HD1 TYR A 49 4.929 -8.975 -4.533 1.00 49.88 H new ATOM 0 HD2 TYR A 49 5.424 -11.774 -7.703 1.00 49.88 H new ATOM 0 HE1 TYR A 49 7.260 -9.329 -3.851 1.00 49.88 H new ATOM 0 HE2 TYR A 49 7.755 -12.138 -7.023 1.00 49.88 H new ATOM 0 HH TYR A 49 9.054 -11.849 -4.632 1.00 49.46 H new ATOM 654 N SER A 50 0.158 -11.137 -5.684 1.00 49.53 N ATOM 655 CA SER A 50 -1.238 -10.836 -5.981 1.00 50.07 C ATOM 656 C SER A 50 -1.681 -9.548 -5.300 1.00 50.51 C ATOM 657 O SER A 50 -2.608 -8.880 -5.758 1.00 49.49 O ATOM 658 CB SER A 50 -2.123 -11.992 -5.553 1.00 50.05 C ATOM 659 OG SER A 50 -2.131 -12.160 -4.162 1.00 49.34 O ATOM 0 H SER A 50 0.305 -12.026 -5.206 1.00 49.53 H new ATOM 0 HA SER A 50 -1.334 -10.695 -7.058 1.00 50.07 H new ATOM 0 HB2 SER A 50 -3.141 -11.818 -5.903 1.00 50.05 H new ATOM 0 HB3 SER A 50 -1.775 -12.910 -6.027 1.00 50.05 H new ATOM 0 HG SER A 50 -1.412 -12.773 -3.902 1.00 49.34 H new ATOM 665 N ALA A 51 -1.013 -9.204 -4.203 1.00 49.53 N ATOM 666 CA ALA A 51 -1.270 -7.945 -3.513 1.00 50.07 C ATOM 667 C ALA A 51 -0.892 -6.753 -4.384 1.00 50.51 C ATOM 668 O ALA A 51 -1.574 -5.728 -4.378 1.00 49.49 O ATOM 669 CB ALA A 51 -0.515 -7.901 -2.193 1.00 49.73 C ATOM 0 H ALA A 51 -0.289 -9.780 -3.773 1.00 49.53 H new ATOM 0 HA ALA A 51 -2.339 -7.885 -3.308 1.00 50.07 H new ATOM 0 HB1 ALA A 51 -0.717 -6.955 -1.690 1.00 49.73 H new ATOM 0 HB2 ALA A 51 -0.841 -8.726 -1.560 1.00 49.73 H new ATOM 0 HB3 ALA A 51 0.555 -7.990 -2.383 1.00 49.73 H new ATOM 675 N LEU A 52 0.197 -6.895 -5.132 1.00 49.53 N ATOM 676 CA LEU A 52 0.630 -5.854 -6.058 1.00 50.07 C ATOM 677 C LEU A 52 -0.231 -5.840 -7.314 1.00 50.51 C ATOM 678 O LEU A 52 -0.468 -4.786 -7.904 1.00 49.49 O ATOM 679 CB LEU A 52 2.107 -6.054 -6.425 1.00 49.82 C ATOM 680 CG LEU A 52 3.101 -5.822 -5.280 1.00 49.91 C ATOM 681 CD1 LEU A 52 4.517 -6.132 -5.747 1.00 49.73 C ATOM 682 CD2 LEU A 52 2.995 -4.383 -4.798 1.00 49.73 C ATOM 0 H LEU A 52 0.796 -7.720 -5.115 1.00 49.53 H new ATOM 0 HA LEU A 52 0.514 -4.890 -5.562 1.00 50.07 H new ATOM 0 HB2 LEU A 52 2.238 -7.070 -6.798 1.00 49.82 H new ATOM 0 HB3 LEU A 52 2.356 -5.379 -7.244 1.00 49.82 H new ATOM 0 HG LEU A 52 2.862 -6.488 -4.451 1.00 49.91 H new ATOM 0 HD11 LEU A 52 5.215 -5.964 -4.927 1.00 49.73 H new ATOM 0 HD12 LEU A 52 4.575 -7.173 -6.066 1.00 49.73 H new ATOM 0 HD13 LEU A 52 4.775 -5.481 -6.582 1.00 49.73 H new ATOM 0 HD21 LEU A 52 3.702 -4.219 -3.984 1.00 49.73 H new ATOM 0 HD22 LEU A 52 3.225 -3.706 -5.621 1.00 49.73 H new ATOM 0 HD23 LEU A 52 1.982 -4.192 -4.443 1.00 49.73 H new ATOM 694 N ALA A 53 -0.698 -7.017 -7.718 1.00 49.53 N ATOM 695 CA ALA A 53 -1.635 -7.128 -8.829 1.00 50.07 C ATOM 696 C ALA A 53 -2.902 -6.325 -8.563 1.00 50.51 C ATOM 697 O ALA A 53 -3.422 -5.655 -9.455 1.00 49.49 O ATOM 698 CB ALA A 53 -1.975 -8.589 -9.092 1.00 49.73 C ATOM 0 H ALA A 53 -0.442 -7.908 -7.292 1.00 49.53 H new ATOM 0 HA ALA A 53 -1.156 -6.714 -9.717 1.00 50.07 H new ATOM 0 HB1 ALA A 53 -2.676 -8.655 -9.924 1.00 49.73 H new ATOM 0 HB2 ALA A 53 -1.065 -9.136 -9.339 1.00 49.73 H new ATOM 0 HB3 ALA A 53 -2.428 -9.023 -8.201 1.00 49.73 H new ATOM 704 N LYS A 54 -3.394 -6.397 -7.331 1.00 49.53 N ATOM 705 CA LYS A 54 -4.541 -5.599 -6.917 1.00 50.07 C ATOM 706 C LYS A 54 -4.171 -4.127 -6.782 1.00 50.51 C ATOM 707 O LYS A 54 -4.940 -3.246 -7.164 1.00 49.49 O ATOM 708 CB LYS A 54 -5.108 -6.120 -5.595 1.00 49.82 C ATOM 709 CG LYS A 54 -5.762 -7.492 -5.689 1.00 49.82 C ATOM 710 CD LYS A 54 -6.283 -7.952 -4.335 1.00 49.82 C ATOM 711 CE LYS A 54 -6.890 -9.344 -4.418 1.00 50.21 C ATOM 712 NZ LYS A 54 -7.383 -9.815 -3.095 1.00 49.70 N ATOM 0 H LYS A 54 -3.015 -7.001 -6.601 1.00 49.53 H new ATOM 0 HA LYS A 54 -5.304 -5.689 -7.691 1.00 50.07 H new ATOM 0 HB2 LYS A 54 -4.304 -6.164 -4.861 1.00 49.82 H new ATOM 0 HB3 LYS A 54 -5.842 -5.406 -5.222 1.00 49.82 H new ATOM 0 HG2 LYS A 54 -6.584 -7.457 -6.404 1.00 49.82 H new ATOM 0 HG3 LYS A 54 -5.040 -8.216 -6.068 1.00 49.82 H new ATOM 0 HD2 LYS A 54 -5.469 -7.951 -3.611 1.00 49.82 H new ATOM 0 HD3 LYS A 54 -7.032 -7.248 -3.973 1.00 49.82 H new ATOM 0 HE2 LYS A 54 -7.714 -9.339 -5.131 1.00 50.21 H new ATOM 0 HE3 LYS A 54 -6.145 -10.043 -4.797 1.00 50.21 H new ATOM 0 HZ1 LYS A 54 -7.789 -10.767 -3.195 1.00 49.70 H new ATOM 0 HZ2 LYS A 54 -6.592 -9.845 -2.420 1.00 49.70 H new ATOM 0 HZ3 LYS A 54 -8.113 -9.162 -2.744 1.00 49.70 H new