USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 375 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 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 34 ASN : amide:sc= -0.799 X(o=-0.8,f=-0.42) USER MOD Single : A 7 ASN : amide:sc= -0.0232 K(o=-0.023,f=-0.66) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.105) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -0.0556 X(o=-0.056,f=-0.023) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.103 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 141:sc= -0.594 (180deg=-2.29) USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 83 N ASN A 7 3.067 10.291 5.700 1.00 0.00 N ATOM 84 CA ASN A 7 3.019 9.405 6.854 1.00 0.00 C ATOM 85 C ASN A 7 1.935 8.338 6.670 1.00 0.00 C ATOM 86 O ASN A 7 2.174 7.150 6.887 1.00 0.00 O ATOM 87 CB ASN A 7 2.754 10.204 8.132 1.00 0.00 C ATOM 88 CG ASN A 7 3.546 9.680 9.314 1.00 0.00 C ATOM 89 OD1 ASN A 7 3.943 8.519 9.349 1.00 0.00 O ATOM 90 ND2 ASN A 7 3.786 10.545 10.292 1.00 0.00 N ATOM 0 HA ASN A 7 3.986 8.910 6.943 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.008 11.250 7.963 1.00 0.00 H new ATOM 0 HB3 ASN A 7 1.690 10.168 8.366 1.00 0.00 H new ATOM 0 HD21 ASN A 7 4.318 10.253 11.112 1.00 0.00 H new ATOM 0 HD22 ASN A 7 3.438 11.501 10.224 1.00 0.00 H new ATOM 97 N SER A 8 0.750 8.780 6.264 1.00 0.00 N ATOM 98 CA SER A 8 -0.365 7.872 6.046 1.00 0.00 C ATOM 99 C SER A 8 -0.071 6.932 4.881 1.00 0.00 C ATOM 100 O SER A 8 -0.516 5.785 4.865 1.00 0.00 O ATOM 101 CB SER A 8 -1.648 8.659 5.772 1.00 0.00 C ATOM 102 OG SER A 8 -2.769 8.032 6.373 1.00 0.00 O ATOM 0 H SER A 8 0.539 9.761 6.080 1.00 0.00 H new ATOM 0 HA SER A 8 -0.502 7.277 6.949 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.545 9.674 6.157 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.806 8.740 4.697 1.00 0.00 H new ATOM 0 HG SER A 8 -3.576 8.555 6.185 1.00 0.00 H new ATOM 108 N LEU A 9 0.685 7.431 3.907 1.00 0.00 N ATOM 109 CA LEU A 9 1.045 6.641 2.737 1.00 0.00 C ATOM 110 C LEU A 9 1.953 5.478 3.127 1.00 0.00 C ATOM 111 O LEU A 9 1.772 4.350 2.672 1.00 0.00 O ATOM 112 CB LEU A 9 1.760 7.523 1.709 1.00 0.00 C ATOM 113 CG LEU A 9 1.957 6.901 0.322 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.538 7.914 -0.635 1.00 0.00 C ATOM 115 CD2 LEU A 9 2.852 5.673 0.394 1.00 0.00 C ATOM 0 H LEU A 9 1.060 8.380 3.906 1.00 0.00 H new ATOM 0 HA LEU A 9 0.129 6.241 2.302 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.195 8.448 1.595 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.738 7.794 2.108 1.00 0.00 H new ATOM 0 HG LEU A 9 0.980 6.589 -0.046 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.671 7.455 -1.615 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.860 8.763 -0.721 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.503 8.256 -0.261 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.974 5.253 -0.604 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.827 5.956 0.790 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.397 4.929 1.048 1.00 0.00 H new ATOM 127 N ALA A 10 2.945 5.775 3.963 1.00 0.00 N ATOM 128 CA ALA A 10 3.905 4.772 4.408 1.00 0.00 C ATOM 129 C ALA A 10 3.247 3.671 5.234 1.00 0.00 C ATOM 130 O ALA A 10 3.809 2.589 5.385 1.00 0.00 O ATOM 131 CB ALA A 10 5.020 5.435 5.207 1.00 0.00 C ATOM 0 H ALA A 10 3.104 6.707 4.346 1.00 0.00 H new ATOM 0 HA ALA A 10 4.324 4.302 3.518 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.732 4.678 5.535 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.531 6.167 4.581 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.596 5.936 6.077 1.00 0.00 H new ATOM 137 N GLN A 11 2.063 3.948 5.769 1.00 0.00 N ATOM 138 CA GLN A 11 1.345 2.977 6.579 1.00 0.00 C ATOM 139 C GLN A 11 0.587 1.991 5.702 1.00 0.00 C ATOM 140 O GLN A 11 0.604 0.790 5.955 1.00 0.00 O ATOM 141 CB GLN A 11 0.388 3.690 7.530 1.00 0.00 C ATOM 142 CG GLN A 11 -0.562 2.743 8.230 1.00 0.00 C ATOM 143 CD GLN A 11 -1.601 3.461 9.069 1.00 0.00 C ATOM 144 OE1 GLN A 11 -2.634 3.888 8.556 1.00 0.00 O ATOM 145 NE2 GLN A 11 -1.324 3.595 10.356 1.00 0.00 N ATOM 0 H GLN A 11 1.581 4.840 5.655 1.00 0.00 H new ATOM 0 HA GLN A 11 2.072 2.416 7.166 1.00 0.00 H new ATOM 0 HB2 GLN A 11 0.965 4.235 8.277 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.188 4.428 6.972 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.066 2.127 7.486 1.00 0.00 H new ATOM 0 HG3 GLN A 11 0.010 2.069 8.868 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -0.452 3.222 10.732 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.982 4.071 10.973 1.00 0.00 H new ATOM 154 N ALA A 12 -0.070 2.494 4.667 1.00 0.00 N ATOM 155 CA ALA A 12 -0.813 1.631 3.760 1.00 0.00 C ATOM 156 C ALA A 12 0.076 0.491 3.287 1.00 0.00 C ATOM 157 O ALA A 12 -0.371 -0.642 3.122 1.00 0.00 O ATOM 158 CB ALA A 12 -1.317 2.427 2.575 1.00 0.00 C ATOM 0 H ALA A 12 -0.104 3.487 4.435 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.670 1.216 4.290 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.871 1.770 1.904 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.972 3.225 2.925 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.471 2.860 2.041 1.00 0.00 H new ATOM 164 N LYS A 13 1.349 0.815 3.089 1.00 0.00 N ATOM 165 CA LYS A 13 2.341 -0.160 2.653 1.00 0.00 C ATOM 166 C LYS A 13 2.945 -0.865 3.859 1.00 0.00 C ATOM 167 O LYS A 13 2.906 -2.091 3.954 1.00 0.00 O ATOM 168 CB LYS A 13 3.444 0.514 1.835 1.00 0.00 C ATOM 169 CG LYS A 13 3.647 1.978 2.166 1.00 0.00 C ATOM 170 CD LYS A 13 5.023 2.462 1.737 1.00 0.00 C ATOM 171 CE LYS A 13 6.131 1.717 2.465 1.00 0.00 C ATOM 172 NZ LYS A 13 7.115 2.650 3.083 1.00 0.00 N ATOM 0 H LYS A 13 1.720 1.755 3.225 1.00 0.00 H new ATOM 0 HA LYS A 13 1.844 -0.895 2.020 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.381 -0.019 1.999 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.205 0.421 0.776 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.880 2.574 1.671 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.525 2.130 3.238 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.138 2.326 0.662 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.111 3.530 1.935 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.696 1.084 3.238 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.645 1.058 1.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.854 2.103 3.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.550 3.237 2.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.629 3.262 3.769 1.00 0.00 H new ATOM 186 N GLU A 14 3.484 -0.079 4.791 1.00 0.00 N ATOM 187 CA GLU A 14 4.072 -0.630 6.008 1.00 0.00 C ATOM 188 C GLU A 14 3.102 -1.620 6.632 1.00 0.00 C ATOM 189 O GLU A 14 3.497 -2.653 7.175 1.00 0.00 O ATOM 190 CB GLU A 14 4.390 0.490 7.002 1.00 0.00 C ATOM 191 CG GLU A 14 5.719 1.178 6.739 1.00 0.00 C ATOM 192 CD GLU A 14 5.788 2.568 7.340 1.00 0.00 C ATOM 193 OE1 GLU A 14 4.927 2.892 8.186 1.00 0.00 O ATOM 194 OE2 GLU A 14 6.702 3.333 6.967 1.00 0.00 O ATOM 0 H GLU A 14 3.525 0.938 4.725 1.00 0.00 H new ATOM 0 HA GLU A 14 5.001 -1.141 5.756 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.593 1.233 6.967 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.397 0.078 8.011 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.526 0.569 7.148 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.883 1.243 5.663 1.00 0.00 H new ATOM 201 N ALA A 15 1.822 -1.292 6.527 1.00 0.00 N ATOM 202 CA ALA A 15 0.767 -2.144 7.058 1.00 0.00 C ATOM 203 C ALA A 15 0.403 -3.241 6.060 1.00 0.00 C ATOM 204 O ALA A 15 0.083 -4.365 6.449 1.00 0.00 O ATOM 205 CB ALA A 15 -0.460 -1.313 7.404 1.00 0.00 C ATOM 0 H ALA A 15 1.488 -0.439 6.078 1.00 0.00 H new ATOM 0 HA ALA A 15 1.135 -2.619 7.967 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.240 -1.963 7.800 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.195 -0.567 8.153 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.825 -0.812 6.507 1.00 0.00 H new ATOM 211 N ALA A 16 0.456 -2.908 4.772 1.00 0.00 N ATOM 212 CA ALA A 16 0.134 -3.868 3.721 1.00 0.00 C ATOM 213 C ALA A 16 1.189 -4.964 3.634 1.00 0.00 C ATOM 214 O ALA A 16 0.899 -6.081 3.205 1.00 0.00 O ATOM 215 CB ALA A 16 -0.007 -3.166 2.378 1.00 0.00 C ATOM 0 H ALA A 16 0.718 -1.983 4.433 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.819 -4.332 3.976 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.247 -3.899 1.608 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.805 -2.426 2.436 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.930 -2.669 2.127 1.00 0.00 H new ATOM 221 N ILE A 17 2.413 -4.645 4.046 1.00 0.00 N ATOM 222 CA ILE A 17 3.497 -5.618 4.013 1.00 0.00 C ATOM 223 C ILE A 17 3.393 -6.571 5.197 1.00 0.00 C ATOM 224 O ILE A 17 3.750 -7.745 5.094 1.00 0.00 O ATOM 225 CB ILE A 17 4.883 -4.942 4.014 1.00 0.00 C ATOM 226 CG1 ILE A 17 5.046 -4.044 5.240 1.00 0.00 C ATOM 227 CG2 ILE A 17 5.079 -4.141 2.734 1.00 0.00 C ATOM 228 CD1 ILE A 17 6.395 -3.360 5.309 1.00 0.00 C ATOM 0 H ILE A 17 2.676 -3.727 4.404 1.00 0.00 H new ATOM 0 HA ILE A 17 3.396 -6.177 3.082 1.00 0.00 H new ATOM 0 HB ILE A 17 5.646 -5.719 4.059 1.00 0.00 H new ATOM 0 HG12 ILE A 17 4.263 -3.286 5.233 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.903 -4.641 6.140 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.061 -3.669 2.747 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.008 -4.807 1.874 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.308 -3.373 2.664 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.443 -2.739 6.203 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.183 -4.112 5.347 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.532 -2.736 4.426 1.00 0.00 H new ATOM 240 N LYS A 18 2.882 -6.063 6.315 1.00 0.00 N ATOM 241 CA LYS A 18 2.709 -6.878 7.510 1.00 0.00 C ATOM 242 C LYS A 18 1.781 -8.049 7.213 1.00 0.00 C ATOM 243 O LYS A 18 1.928 -9.132 7.779 1.00 0.00 O ATOM 244 CB LYS A 18 2.152 -6.030 8.656 1.00 0.00 C ATOM 245 CG LYS A 18 3.065 -5.974 9.870 1.00 0.00 C ATOM 246 CD LYS A 18 2.702 -4.816 10.786 1.00 0.00 C ATOM 247 CE LYS A 18 3.832 -4.492 11.750 1.00 0.00 C ATOM 248 NZ LYS A 18 4.239 -5.680 12.549 1.00 0.00 N ATOM 0 H LYS A 18 2.582 -5.094 6.417 1.00 0.00 H new ATOM 0 HA LYS A 18 3.680 -7.270 7.813 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.978 -5.016 8.296 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.185 -6.432 8.957 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.996 -6.911 10.422 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.100 -5.871 9.544 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.470 -3.936 10.187 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.802 -5.064 11.349 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.690 -4.119 11.191 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.518 -3.693 12.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.847 -5.377 13.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.392 -6.151 12.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.763 -6.343 11.943 1.00 0.00 H new ATOM 262 N GLU A 19 0.834 -7.827 6.307 1.00 0.00 N ATOM 263 CA GLU A 19 -0.102 -8.871 5.918 1.00 0.00 C ATOM 264 C GLU A 19 0.589 -9.869 5.005 1.00 0.00 C ATOM 265 O GLU A 19 0.321 -11.067 5.060 1.00 0.00 O ATOM 266 CB GLU A 19 -1.322 -8.268 5.217 1.00 0.00 C ATOM 267 CG GLU A 19 -2.604 -8.373 6.028 1.00 0.00 C ATOM 268 CD GLU A 19 -2.565 -7.536 7.291 1.00 0.00 C ATOM 269 OE1 GLU A 19 -1.796 -7.888 8.212 1.00 0.00 O ATOM 270 OE2 GLU A 19 -3.302 -6.531 7.361 1.00 0.00 O ATOM 0 H GLU A 19 0.696 -6.936 5.831 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.444 -9.386 6.816 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.124 -7.218 5.000 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.465 -8.770 4.260 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.446 -8.056 5.412 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.778 -9.416 6.293 1.00 0.00 H new ATOM 277 N LEU A 20 1.492 -9.365 4.172 1.00 0.00 N ATOM 278 CA LEU A 20 2.232 -10.217 3.256 1.00 0.00 C ATOM 279 C LEU A 20 3.052 -11.238 4.035 1.00 0.00 C ATOM 280 O LEU A 20 3.212 -12.381 3.607 1.00 0.00 O ATOM 281 CB LEU A 20 3.146 -9.380 2.368 1.00 0.00 C ATOM 282 CG LEU A 20 2.721 -9.328 0.901 1.00 0.00 C ATOM 283 CD1 LEU A 20 2.191 -7.950 0.545 1.00 0.00 C ATOM 284 CD2 LEU A 20 3.874 -9.719 -0.010 1.00 0.00 C ATOM 0 H LEU A 20 1.727 -8.374 4.114 1.00 0.00 H new ATOM 0 HA LEU A 20 1.519 -10.744 2.622 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.183 -8.364 2.760 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.158 -9.781 2.427 1.00 0.00 H new ATOM 0 HG LEU A 20 1.917 -10.049 0.753 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.894 -7.934 -0.504 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.328 -7.719 1.170 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.970 -7.206 0.713 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.548 -9.675 -1.049 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.705 -9.030 0.139 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.196 -10.733 0.226 1.00 0.00 H new ATOM 296 N LYS A 21 3.557 -10.816 5.190 1.00 0.00 N ATOM 297 CA LYS A 21 4.348 -11.692 6.041 1.00 0.00 C ATOM 298 C LYS A 21 3.426 -12.565 6.879 1.00 0.00 C ATOM 299 O LYS A 21 3.697 -13.746 7.098 1.00 0.00 O ATOM 300 CB LYS A 21 5.273 -10.876 6.946 1.00 0.00 C ATOM 301 CG LYS A 21 4.538 -9.889 7.836 1.00 0.00 C ATOM 302 CD LYS A 21 5.475 -9.244 8.844 1.00 0.00 C ATOM 303 CE LYS A 21 4.749 -8.886 10.131 1.00 0.00 C ATOM 304 NZ LYS A 21 5.126 -9.792 11.250 1.00 0.00 N ATOM 0 H LYS A 21 3.431 -9.872 5.556 1.00 0.00 H new ATOM 0 HA LYS A 21 4.966 -12.329 5.409 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.849 -11.558 7.572 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.986 -10.332 6.327 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.076 -9.117 7.221 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.733 -10.402 8.362 1.00 0.00 H new ATOM 0 HD2 LYS A 21 6.297 -9.925 9.066 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.914 -8.345 8.411 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.980 -7.856 10.404 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.673 -8.939 9.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.610 -9.515 12.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.883 -10.772 11.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.149 -9.723 11.423 1.00 0.00 H new ATOM 318 N GLN A 22 2.322 -11.977 7.332 1.00 0.00 N ATOM 319 CA GLN A 22 1.346 -12.706 8.130 1.00 0.00 C ATOM 320 C GLN A 22 0.619 -13.733 7.264 1.00 0.00 C ATOM 321 O GLN A 22 0.148 -14.757 7.759 1.00 0.00 O ATOM 322 CB GLN A 22 0.340 -11.738 8.758 1.00 0.00 C ATOM 323 CG GLN A 22 0.647 -11.399 10.208 1.00 0.00 C ATOM 324 CD GLN A 22 -0.137 -12.251 11.185 1.00 0.00 C ATOM 325 OE1 GLN A 22 0.414 -13.142 11.832 1.00 0.00 O ATOM 326 NE2 GLN A 22 -1.434 -11.981 11.297 1.00 0.00 N ATOM 0 H GLN A 22 2.083 -11.000 7.160 1.00 0.00 H new ATOM 0 HA GLN A 22 1.871 -13.229 8.929 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.321 -10.818 8.174 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -0.657 -12.174 8.699 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.713 -11.532 10.390 1.00 0.00 H new ATOM 0 HG3 GLN A 22 0.422 -10.348 10.387 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.849 -11.233 10.741 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.014 -12.522 11.939 1.00 0.00 H new ATOM 335 N TYR A 23 0.540 -13.448 5.965 1.00 0.00 N ATOM 336 CA TYR A 23 -0.118 -14.341 5.019 1.00 0.00 C ATOM 337 C TYR A 23 0.855 -15.389 4.502 1.00 0.00 C ATOM 338 O TYR A 23 0.496 -16.554 4.323 1.00 0.00 O ATOM 339 CB TYR A 23 -0.682 -13.546 3.841 1.00 0.00 C ATOM 340 CG TYR A 23 -1.973 -12.831 4.150 1.00 0.00 C ATOM 341 CD1 TYR A 23 -3.059 -13.513 4.679 1.00 0.00 C ATOM 342 CD2 TYR A 23 -2.104 -11.473 3.908 1.00 0.00 C ATOM 343 CE1 TYR A 23 -4.242 -12.858 4.959 1.00 0.00 C ATOM 344 CE2 TYR A 23 -3.280 -10.809 4.185 1.00 0.00 C ATOM 345 CZ TYR A 23 -4.348 -11.506 4.710 1.00 0.00 C ATOM 346 OH TYR A 23 -5.525 -10.847 4.987 1.00 0.00 O ATOM 0 H TYR A 23 0.926 -12.602 5.545 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.934 -14.842 5.540 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.060 -12.814 3.521 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.845 -14.223 3.003 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.978 -14.572 4.875 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.270 -10.925 3.495 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.079 -13.402 5.371 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.364 -9.750 3.992 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.432 -9.900 4.755 1.00 0.00 H new ATOM 356 N GLY A 24 2.093 -14.967 4.260 1.00 0.00 N ATOM 357 CA GLY A 24 3.100 -15.879 3.761 1.00 0.00 C ATOM 358 C GLY A 24 3.538 -15.560 2.342 1.00 0.00 C ATOM 359 O GLY A 24 4.484 -16.162 1.836 1.00 0.00 O ATOM 0 H GLY A 24 2.414 -14.009 4.401 1.00 0.00 H new ATOM 0 HA2 GLY A 24 3.968 -15.848 4.419 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.710 -16.896 3.795 1.00 0.00 H new ATOM 363 N ILE A 25 2.856 -14.615 1.690 1.00 0.00 N ATOM 364 CA ILE A 25 3.210 -14.248 0.314 1.00 0.00 C ATOM 365 C ILE A 25 4.706 -13.942 0.202 1.00 0.00 C ATOM 366 O ILE A 25 5.411 -13.894 1.211 1.00 0.00 O ATOM 367 CB ILE A 25 2.414 -13.030 -0.226 1.00 0.00 C ATOM 368 CG1 ILE A 25 1.169 -12.731 0.617 1.00 0.00 C ATOM 369 CG2 ILE A 25 2.012 -13.276 -1.673 1.00 0.00 C ATOM 370 CD1 ILE A 25 0.322 -11.614 0.045 1.00 0.00 C ATOM 0 H ILE A 25 2.069 -14.098 2.082 1.00 0.00 H new ATOM 0 HA ILE A 25 2.947 -15.113 -0.295 1.00 0.00 H new ATOM 0 HB ILE A 25 3.067 -12.159 -0.165 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.564 -13.635 0.695 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.477 -12.465 1.628 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.454 -12.418 -2.046 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.906 -13.419 -2.280 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.388 -14.168 -1.731 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.544 -11.449 0.686 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.913 -10.700 -0.008 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.014 -11.888 -0.955 1.00 0.00 H new ATOM 382 N GLY A 26 5.189 -13.739 -1.024 1.00 0.00 N ATOM 383 CA GLY A 26 6.597 -13.447 -1.224 1.00 0.00 C ATOM 384 C GLY A 26 6.932 -11.992 -0.965 1.00 0.00 C ATOM 385 O GLY A 26 6.046 -11.138 -0.944 1.00 0.00 O ATOM 0 H GLY A 26 4.631 -13.772 -1.877 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.192 -14.077 -0.563 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.876 -13.704 -2.246 1.00 0.00 H new ATOM 389 N ASP A 27 8.216 -11.709 -0.767 1.00 0.00 N ATOM 390 CA ASP A 27 8.668 -10.348 -0.508 1.00 0.00 C ATOM 391 C ASP A 27 8.537 -9.482 -1.754 1.00 0.00 C ATOM 392 O ASP A 27 8.419 -8.261 -1.657 1.00 0.00 O ATOM 393 CB ASP A 27 10.117 -10.349 -0.021 1.00 0.00 C ATOM 394 CG ASP A 27 10.226 -10.589 1.472 1.00 0.00 C ATOM 395 OD1 ASP A 27 9.909 -11.712 1.917 1.00 0.00 O ATOM 396 OD2 ASP A 27 10.628 -9.654 2.196 1.00 0.00 O ATOM 0 H ASP A 27 8.961 -12.405 -0.781 1.00 0.00 H new ATOM 0 HA ASP A 27 8.033 -9.927 0.271 1.00 0.00 H new ATOM 0 HB2 ASP A 27 10.675 -11.120 -0.552 1.00 0.00 H new ATOM 0 HB3 ASP A 27 10.581 -9.394 -0.267 1.00 0.00 H new ATOM 401 N TYR A 28 8.542 -10.118 -2.923 1.00 0.00 N ATOM 402 CA TYR A 28 8.404 -9.394 -4.185 1.00 0.00 C ATOM 403 C TYR A 28 7.290 -8.364 -4.085 1.00 0.00 C ATOM 404 O TYR A 28 7.447 -7.207 -4.472 1.00 0.00 O ATOM 405 CB TYR A 28 8.076 -10.363 -5.324 1.00 0.00 C ATOM 406 CG TYR A 28 8.720 -9.977 -6.633 1.00 0.00 C ATOM 407 CD1 TYR A 28 8.979 -8.645 -6.923 1.00 0.00 C ATOM 408 CD2 TYR A 28 9.071 -10.934 -7.575 1.00 0.00 C ATOM 409 CE1 TYR A 28 9.568 -8.275 -8.109 1.00 0.00 C ATOM 410 CE2 TYR A 28 9.663 -10.572 -8.770 1.00 0.00 C ATOM 411 CZ TYR A 28 9.910 -9.241 -9.033 1.00 0.00 C ATOM 412 OH TYR A 28 10.500 -8.875 -10.222 1.00 0.00 O ATOM 0 H TYR A 28 8.640 -11.128 -3.023 1.00 0.00 H new ATOM 0 HA TYR A 28 9.350 -8.894 -4.391 1.00 0.00 H new ATOM 0 HB2 TYR A 28 8.403 -11.365 -5.046 1.00 0.00 H new ATOM 0 HB3 TYR A 28 6.995 -10.406 -5.456 1.00 0.00 H new ATOM 0 HD1 TYR A 28 8.713 -7.885 -6.204 1.00 0.00 H new ATOM 0 HD2 TYR A 28 8.879 -11.977 -7.371 1.00 0.00 H new ATOM 0 HE1 TYR A 28 9.762 -7.233 -8.316 1.00 0.00 H new ATOM 0 HE2 TYR A 28 9.931 -11.327 -9.494 1.00 0.00 H new ATOM 0 HH TYR A 28 10.678 -9.675 -10.759 1.00 0.00 H new ATOM 422 N TYR A 29 6.160 -8.825 -3.582 1.00 0.00 N ATOM 423 CA TYR A 29 4.970 -7.994 -3.438 1.00 0.00 C ATOM 424 C TYR A 29 5.056 -7.034 -2.249 1.00 0.00 C ATOM 425 O TYR A 29 4.400 -5.997 -2.239 1.00 0.00 O ATOM 426 CB TYR A 29 3.736 -8.893 -3.383 1.00 0.00 C ATOM 427 CG TYR A 29 3.765 -9.926 -4.491 1.00 0.00 C ATOM 428 CD1 TYR A 29 4.464 -9.676 -5.674 1.00 0.00 C ATOM 429 CD2 TYR A 29 3.128 -11.151 -4.356 1.00 0.00 C ATOM 430 CE1 TYR A 29 4.519 -10.618 -6.681 1.00 0.00 C ATOM 431 CE2 TYR A 29 3.183 -12.100 -5.359 1.00 0.00 C ATOM 432 CZ TYR A 29 3.881 -11.829 -6.519 1.00 0.00 C ATOM 433 OH TYR A 29 3.936 -12.772 -7.520 1.00 0.00 O ATOM 0 H TYR A 29 6.037 -9.785 -3.261 1.00 0.00 H new ATOM 0 HA TYR A 29 4.891 -7.345 -4.310 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.690 -9.394 -2.416 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.835 -8.286 -3.471 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.970 -8.730 -5.803 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.579 -11.367 -3.451 1.00 0.00 H new ATOM 0 HE1 TYR A 29 5.060 -10.407 -7.592 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.682 -13.049 -5.236 1.00 0.00 H new ATOM 0 HH TYR A 29 3.436 -13.569 -7.246 1.00 0.00 H new ATOM 443 N ILE A 30 5.884 -7.341 -1.262 1.00 0.00 N ATOM 444 CA ILE A 30 6.040 -6.426 -0.140 1.00 0.00 C ATOM 445 C ILE A 30 6.885 -5.243 -0.609 1.00 0.00 C ATOM 446 O ILE A 30 6.701 -4.105 -0.172 1.00 0.00 O ATOM 447 CB ILE A 30 6.689 -7.091 1.104 1.00 0.00 C ATOM 448 CG1 ILE A 30 8.207 -6.906 1.115 1.00 0.00 C ATOM 449 CG2 ILE A 30 6.329 -8.564 1.203 1.00 0.00 C ATOM 450 CD1 ILE A 30 8.628 -5.577 1.694 1.00 0.00 C ATOM 0 H ILE A 30 6.444 -8.192 -1.213 1.00 0.00 H new ATOM 0 HA ILE A 30 5.049 -6.102 0.177 1.00 0.00 H new ATOM 0 HB ILE A 30 6.283 -6.586 1.980 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.663 -7.710 1.693 1.00 0.00 H new ATOM 0 HG13 ILE A 30 8.587 -6.991 0.097 1.00 0.00 H new ATOM 0 HG21 ILE A 30 6.801 -8.995 2.086 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.247 -8.670 1.282 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.680 -9.085 0.312 1.00 0.00 H new ATOM 0 HD11 ILE A 30 9.715 -5.501 1.677 1.00 0.00 H new ATOM 0 HD12 ILE A 30 8.198 -4.769 1.102 1.00 0.00 H new ATOM 0 HD13 ILE A 30 8.275 -5.500 2.722 1.00 0.00 H new ATOM 462 N LYS A 31 7.807 -5.543 -1.523 1.00 0.00 N ATOM 463 CA LYS A 31 8.697 -4.545 -2.101 1.00 0.00 C ATOM 464 C LYS A 31 8.000 -3.777 -3.214 1.00 0.00 C ATOM 465 O LYS A 31 8.010 -2.545 -3.230 1.00 0.00 O ATOM 466 CB LYS A 31 9.943 -5.222 -2.666 1.00 0.00 C ATOM 467 CG LYS A 31 10.697 -6.072 -1.655 1.00 0.00 C ATOM 468 CD LYS A 31 11.324 -5.219 -0.565 1.00 0.00 C ATOM 469 CE LYS A 31 11.644 -6.044 0.671 1.00 0.00 C ATOM 470 NZ LYS A 31 13.024 -6.604 0.624 1.00 0.00 N ATOM 0 H LYS A 31 7.956 -6.486 -1.882 1.00 0.00 H new ATOM 0 HA LYS A 31 8.980 -3.847 -1.313 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.653 -5.850 -3.508 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.615 -4.457 -3.055 1.00 0.00 H new ATOM 0 HG2 LYS A 31 10.016 -6.794 -1.206 1.00 0.00 H new ATOM 0 HG3 LYS A 31 11.474 -6.641 -2.165 1.00 0.00 H new ATOM 0 HD2 LYS A 31 12.237 -4.757 -0.942 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.644 -4.410 -0.298 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.534 -5.423 1.560 1.00 0.00 H new ATOM 0 HE3 LYS A 31 10.925 -6.858 0.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 13.203 -7.160 1.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 13.122 -7.217 -0.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 13.712 -5.827 0.565 1.00 0.00 H new ATOM 484 N LEU A 32 7.390 -4.511 -4.146 1.00 0.00 N ATOM 485 CA LEU A 32 6.684 -3.890 -5.261 1.00 0.00 C ATOM 486 C LEU A 32 5.713 -2.813 -4.746 1.00 0.00 C ATOM 487 O LEU A 32 5.319 -1.909 -5.483 1.00 0.00 O ATOM 488 CB LEU A 32 5.985 -4.974 -6.117 1.00 0.00 C ATOM 489 CG LEU A 32 4.474 -5.077 -5.975 1.00 0.00 C ATOM 490 CD1 LEU A 32 4.123 -5.082 -4.513 1.00 0.00 C ATOM 491 CD2 LEU A 32 3.784 -3.936 -6.705 1.00 0.00 C ATOM 0 H LEU A 32 7.372 -5.531 -4.149 1.00 0.00 H new ATOM 0 HA LEU A 32 7.397 -3.383 -5.911 1.00 0.00 H new ATOM 0 HB2 LEU A 32 6.218 -4.785 -7.165 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.419 -5.941 -5.864 1.00 0.00 H new ATOM 0 HG LEU A 32 4.126 -6.005 -6.429 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.042 -5.156 -4.399 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.598 -5.935 -4.028 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.475 -4.159 -4.051 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.704 -4.030 -6.590 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.112 -2.985 -6.286 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.040 -3.974 -7.764 1.00 0.00 H new ATOM 503 N ILE A 33 5.356 -2.914 -3.460 1.00 0.00 N ATOM 504 CA ILE A 33 4.465 -1.959 -2.814 1.00 0.00 C ATOM 505 C ILE A 33 5.215 -0.664 -2.516 1.00 0.00 C ATOM 506 O ILE A 33 4.815 0.415 -2.952 1.00 0.00 O ATOM 507 CB ILE A 33 3.895 -2.562 -1.502 1.00 0.00 C ATOM 508 CG1 ILE A 33 2.704 -3.468 -1.825 1.00 0.00 C ATOM 509 CG2 ILE A 33 3.498 -1.479 -0.501 1.00 0.00 C ATOM 510 CD1 ILE A 33 1.944 -3.950 -0.607 1.00 0.00 C ATOM 0 H ILE A 33 5.679 -3.660 -2.844 1.00 0.00 H new ATOM 0 HA ILE A 33 3.636 -1.739 -3.487 1.00 0.00 H new ATOM 0 HB ILE A 33 4.681 -3.154 -1.033 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.018 -2.929 -2.478 1.00 0.00 H new ATOM 0 HG13 ILE A 33 3.061 -4.334 -2.383 1.00 0.00 H new ATOM 0 HG21 ILE A 33 3.104 -1.945 0.402 1.00 0.00 H new ATOM 0 HG22 ILE A 33 4.372 -0.879 -0.248 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.734 -0.839 -0.942 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.117 -4.586 -0.922 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.613 -4.519 0.038 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.554 -3.093 -0.059 1.00 0.00 H new ATOM 522 N ASN A 34 6.303 -0.784 -1.766 1.00 0.00 N ATOM 523 CA ASN A 34 7.119 0.370 -1.399 1.00 0.00 C ATOM 524 C ASN A 34 7.519 1.190 -2.627 1.00 0.00 C ATOM 525 O ASN A 34 7.830 2.375 -2.514 1.00 0.00 O ATOM 526 CB ASN A 34 8.370 -0.093 -0.652 1.00 0.00 C ATOM 527 CG ASN A 34 9.031 1.031 0.122 1.00 0.00 C ATOM 528 OD1 ASN A 34 9.493 2.013 -0.460 1.00 0.00 O ATOM 529 ND2 ASN A 34 9.081 0.892 1.441 1.00 0.00 N ATOM 0 H ASN A 34 6.643 -1.672 -1.398 1.00 0.00 H new ATOM 0 HA ASN A 34 6.521 1.010 -0.750 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.103 -0.896 0.035 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.083 -0.508 -1.365 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.515 1.616 2.014 1.00 0.00 H new ATOM 0 HD22 ASN A 34 8.685 0.061 1.882 1.00 0.00 H new ATOM 536 N ASN A 35 7.520 0.554 -3.794 1.00 0.00 N ATOM 537 CA ASN A 35 7.895 1.228 -5.034 1.00 0.00 C ATOM 538 C ASN A 35 6.836 2.241 -5.470 1.00 0.00 C ATOM 539 O ASN A 35 7.131 3.167 -6.226 1.00 0.00 O ATOM 540 CB ASN A 35 8.119 0.202 -6.146 1.00 0.00 C ATOM 541 CG ASN A 35 8.636 0.837 -7.421 1.00 0.00 C ATOM 542 OD1 ASN A 35 9.841 1.018 -7.594 1.00 0.00 O ATOM 543 ND2 ASN A 35 7.724 1.182 -8.323 1.00 0.00 N ATOM 0 H ASN A 35 7.266 -0.427 -3.908 1.00 0.00 H new ATOM 0 HA ASN A 35 8.822 1.770 -4.846 1.00 0.00 H new ATOM 0 HB2 ASN A 35 8.829 -0.551 -5.804 1.00 0.00 H new ATOM 0 HB3 ASN A 35 7.182 -0.315 -6.354 1.00 0.00 H new ATOM 0 HD21 ASN A 35 8.013 1.615 -9.200 1.00 0.00 H new ATOM 0 HD22 ASN A 35 6.735 1.014 -8.139 1.00 0.00 H new ATOM 550 N ALA A 36 5.605 2.060 -5.001 1.00 0.00 N ATOM 551 CA ALA A 36 4.515 2.963 -5.361 1.00 0.00 C ATOM 552 C ALA A 36 4.781 4.382 -4.873 1.00 0.00 C ATOM 553 O ALA A 36 5.500 4.593 -3.896 1.00 0.00 O ATOM 554 CB ALA A 36 3.196 2.448 -4.811 1.00 0.00 C ATOM 0 H ALA A 36 5.337 1.301 -4.374 1.00 0.00 H new ATOM 0 HA ALA A 36 4.453 2.994 -6.449 1.00 0.00 H new ATOM 0 HB1 ALA A 36 2.394 3.132 -5.088 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.990 1.461 -5.225 1.00 0.00 H new ATOM 0 HB3 ALA A 36 3.256 2.381 -3.725 1.00 0.00 H new ATOM 560 N LYS A 37 4.194 5.351 -5.567 1.00 0.00 N ATOM 561 CA LYS A 37 4.358 6.750 -5.220 1.00 0.00 C ATOM 562 C LYS A 37 3.162 7.261 -4.422 1.00 0.00 C ATOM 563 O LYS A 37 3.305 8.085 -3.520 1.00 0.00 O ATOM 564 CB LYS A 37 4.541 7.594 -6.485 1.00 0.00 C ATOM 565 CG LYS A 37 5.447 6.948 -7.522 1.00 0.00 C ATOM 566 CD LYS A 37 4.658 6.078 -8.489 1.00 0.00 C ATOM 567 CE LYS A 37 5.263 4.689 -8.610 1.00 0.00 C ATOM 568 NZ LYS A 37 4.381 3.764 -9.375 1.00 0.00 N ATOM 0 H LYS A 37 3.597 5.187 -6.378 1.00 0.00 H new ATOM 0 HA LYS A 37 5.249 6.840 -4.599 1.00 0.00 H new ATOM 0 HB2 LYS A 37 3.565 7.779 -6.933 1.00 0.00 H new ATOM 0 HB3 LYS A 37 4.954 8.564 -6.208 1.00 0.00 H new ATOM 0 HG2 LYS A 37 5.976 7.723 -8.077 1.00 0.00 H new ATOM 0 HG3 LYS A 37 6.202 6.343 -7.020 1.00 0.00 H new ATOM 0 HD2 LYS A 37 3.626 5.998 -8.148 1.00 0.00 H new ATOM 0 HD3 LYS A 37 4.634 6.552 -9.470 1.00 0.00 H new ATOM 0 HE2 LYS A 37 6.233 4.757 -9.103 1.00 0.00 H new ATOM 0 HE3 LYS A 37 5.440 4.282 -7.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.829 2.827 -9.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 3.464 3.679 -8.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 4.233 4.139 -10.334 1.00 0.00 H new ATOM 582 N THR A 38 1.982 6.753 -4.756 1.00 0.00 N ATOM 583 CA THR A 38 0.756 7.137 -4.068 1.00 0.00 C ATOM 584 C THR A 38 0.476 6.158 -2.931 1.00 0.00 C ATOM 585 O THR A 38 1.407 5.574 -2.378 1.00 0.00 O ATOM 586 CB THR A 38 -0.416 7.167 -5.055 1.00 0.00 C ATOM 587 OG1 THR A 38 -0.830 5.853 -5.382 1.00 0.00 O ATOM 588 CG2 THR A 38 -0.091 7.882 -6.348 1.00 0.00 C ATOM 0 H THR A 38 1.848 6.071 -5.503 1.00 0.00 H new ATOM 0 HA THR A 38 0.877 8.136 -3.649 1.00 0.00 H new ATOM 0 HB THR A 38 -1.209 7.715 -4.546 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.580 5.893 -6.012 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.963 7.867 -7.001 1.00 0.00 H new ATOM 0 HG22 THR A 38 0.184 8.915 -6.134 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.741 7.380 -6.842 1.00 0.00 H new ATOM 596 N VAL A 39 -0.795 5.965 -2.581 1.00 0.00 N ATOM 597 CA VAL A 39 -1.136 5.037 -1.511 1.00 0.00 C ATOM 598 C VAL A 39 -2.372 4.200 -1.837 1.00 0.00 C ATOM 599 O VAL A 39 -2.405 3.002 -1.558 1.00 0.00 O ATOM 600 CB VAL A 39 -1.324 5.749 -0.162 1.00 0.00 C ATOM 601 CG1 VAL A 39 -2.764 6.153 0.071 1.00 0.00 C ATOM 602 CG2 VAL A 39 -0.845 4.840 0.945 1.00 0.00 C ATOM 0 H VAL A 39 -1.591 6.431 -3.016 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.284 4.362 -1.425 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.736 6.666 -0.173 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.850 6.653 1.036 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -3.084 6.832 -0.719 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -3.397 5.265 0.064 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.975 5.338 1.906 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.424 3.916 0.933 1.00 0.00 H new ATOM 0 HG23 VAL A 39 0.210 4.609 0.795 1.00 0.00 H new ATOM 612 N GLU A 40 -3.387 4.831 -2.420 1.00 0.00 N ATOM 613 CA GLU A 40 -4.620 4.128 -2.770 1.00 0.00 C ATOM 614 C GLU A 40 -4.319 2.821 -3.495 1.00 0.00 C ATOM 615 O GLU A 40 -4.989 1.810 -3.277 1.00 0.00 O ATOM 616 CB GLU A 40 -5.512 5.018 -3.639 1.00 0.00 C ATOM 617 CG GLU A 40 -6.986 4.938 -3.276 1.00 0.00 C ATOM 618 CD GLU A 40 -7.737 3.929 -4.117 1.00 0.00 C ATOM 619 OE1 GLU A 40 -7.973 4.212 -5.314 1.00 0.00 O ATOM 620 OE2 GLU A 40 -8.094 2.857 -3.584 1.00 0.00 O ATOM 0 H GLU A 40 -3.382 5.822 -2.660 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.147 3.892 -1.845 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.179 6.052 -3.548 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.387 4.734 -4.684 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.084 4.673 -2.223 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.441 5.921 -3.401 1.00 0.00 H new ATOM 627 N GLY A 41 -3.301 2.843 -4.347 1.00 0.00 N ATOM 628 CA GLY A 41 -2.924 1.649 -5.077 1.00 0.00 C ATOM 629 C GLY A 41 -2.003 0.759 -4.268 1.00 0.00 C ATOM 630 O GLY A 41 -1.983 -0.456 -4.448 1.00 0.00 O ATOM 0 H GLY A 41 -2.731 3.665 -4.545 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -3.820 1.092 -5.349 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -2.430 1.933 -6.007 1.00 0.00 H new ATOM 634 N VAL A 42 -1.239 1.371 -3.370 1.00 0.00 N ATOM 635 CA VAL A 42 -0.308 0.639 -2.523 1.00 0.00 C ATOM 636 C VAL A 42 -1.023 -0.417 -1.684 1.00 0.00 C ATOM 637 O VAL A 42 -0.582 -1.563 -1.603 1.00 0.00 O ATOM 638 CB VAL A 42 0.449 1.584 -1.581 1.00 0.00 C ATOM 639 CG1 VAL A 42 1.441 0.798 -0.755 1.00 0.00 C ATOM 640 CG2 VAL A 42 1.163 2.671 -2.363 1.00 0.00 C ATOM 0 H VAL A 42 -1.248 2.378 -3.210 1.00 0.00 H new ATOM 0 HA VAL A 42 0.398 0.148 -3.192 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.272 2.062 -0.918 1.00 0.00 H new ATOM 0 HG11 VAL A 42 1.976 1.474 -0.088 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.911 0.050 -0.165 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.152 0.302 -1.415 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.692 3.328 -1.673 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.877 2.216 -3.050 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.434 3.251 -2.929 1.00 0.00 H new ATOM 650 N GLU A 43 -2.119 -0.020 -1.052 1.00 0.00 N ATOM 651 CA GLU A 43 -2.886 -0.936 -0.211 1.00 0.00 C ATOM 652 C GLU A 43 -3.576 -1.996 -1.059 1.00 0.00 C ATOM 653 O GLU A 43 -3.399 -3.194 -0.838 1.00 0.00 O ATOM 654 CB GLU A 43 -3.924 -0.174 0.620 1.00 0.00 C ATOM 655 CG GLU A 43 -4.422 1.103 -0.038 1.00 0.00 C ATOM 656 CD GLU A 43 -5.639 1.683 0.655 1.00 0.00 C ATOM 657 OE1 GLU A 43 -6.597 0.923 0.909 1.00 0.00 O ATOM 658 OE2 GLU A 43 -5.635 2.898 0.945 1.00 0.00 O ATOM 0 H GLU A 43 -2.498 0.926 -1.104 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.190 -1.428 0.468 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.774 -0.829 0.810 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.489 0.073 1.588 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -3.622 1.843 -0.037 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.666 0.898 -1.080 1.00 0.00 H new ATOM 665 N SER A 44 -4.351 -1.547 -2.037 1.00 0.00 N ATOM 666 CA SER A 44 -5.056 -2.454 -2.927 1.00 0.00 C ATOM 667 C SER A 44 -4.063 -3.304 -3.715 1.00 0.00 C ATOM 668 O SER A 44 -4.397 -4.391 -4.187 1.00 0.00 O ATOM 669 CB SER A 44 -5.952 -1.663 -3.879 1.00 0.00 C ATOM 670 OG SER A 44 -7.234 -2.255 -3.984 1.00 0.00 O ATOM 0 H SER A 44 -4.506 -0.558 -2.233 1.00 0.00 H new ATOM 0 HA SER A 44 -5.680 -3.118 -2.329 1.00 0.00 H new ATOM 0 HB2 SER A 44 -6.050 -0.637 -3.523 1.00 0.00 H new ATOM 0 HB3 SER A 44 -5.488 -1.616 -4.864 1.00 0.00 H new ATOM 0 HG SER A 44 -7.788 -1.729 -4.598 1.00 0.00 H new ATOM 676 N LEU A 45 -2.838 -2.802 -3.843 1.00 0.00 N ATOM 677 CA LEU A 45 -1.784 -3.514 -4.562 1.00 0.00 C ATOM 678 C LEU A 45 -1.600 -4.914 -3.984 1.00 0.00 C ATOM 679 O LEU A 45 -1.764 -5.912 -4.687 1.00 0.00 O ATOM 680 CB LEU A 45 -0.470 -2.728 -4.480 1.00 0.00 C ATOM 681 CG LEU A 45 -0.051 -1.958 -5.746 1.00 0.00 C ATOM 682 CD1 LEU A 45 1.143 -2.623 -6.412 1.00 0.00 C ATOM 683 CD2 LEU A 45 -1.200 -1.782 -6.733 1.00 0.00 C ATOM 0 H LEU A 45 -2.550 -1.903 -3.457 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.074 -3.607 -5.609 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.549 -2.016 -3.658 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.329 -3.424 -4.224 1.00 0.00 H new ATOM 0 HG LEU A 45 0.241 -0.958 -5.426 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.421 -2.062 -7.304 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.983 -2.641 -5.718 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.882 -3.643 -6.692 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.848 -1.233 -7.606 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.566 -2.761 -7.043 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.008 -1.227 -6.256 1.00 0.00 H new ATOM 694 N LYS A 46 -1.271 -4.982 -2.698 1.00 0.00 N ATOM 695 CA LYS A 46 -1.081 -6.262 -2.030 1.00 0.00 C ATOM 696 C LYS A 46 -2.426 -6.975 -1.871 1.00 0.00 C ATOM 697 O LYS A 46 -2.549 -8.167 -2.134 1.00 0.00 O ATOM 698 CB LYS A 46 -0.390 -6.058 -0.668 1.00 0.00 C ATOM 699 CG LYS A 46 -0.921 -6.935 0.461 1.00 0.00 C ATOM 700 CD LYS A 46 -2.146 -6.321 1.120 1.00 0.00 C ATOM 701 CE LYS A 46 -2.487 -7.019 2.425 1.00 0.00 C ATOM 702 NZ LYS A 46 -2.943 -6.058 3.467 1.00 0.00 N ATOM 0 H LYS A 46 -1.131 -4.168 -2.100 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.434 -6.892 -2.641 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.676 -6.250 -0.786 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.496 -5.013 -0.377 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.174 -7.920 0.069 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.140 -7.080 1.208 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.966 -5.263 1.309 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.996 -6.384 0.440 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.267 -7.759 2.248 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -1.612 -7.559 2.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -3.723 -6.480 4.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -2.153 -5.839 4.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -3.272 -5.183 3.012 1.00 0.00 H new ATOM 716 N ASN A 47 -3.438 -6.237 -1.446 1.00 0.00 N ATOM 717 CA ASN A 47 -4.763 -6.819 -1.265 1.00 0.00 C ATOM 718 C ASN A 47 -5.255 -7.434 -2.569 1.00 0.00 C ATOM 719 O ASN A 47 -6.005 -8.410 -2.566 1.00 0.00 O ATOM 720 CB ASN A 47 -5.751 -5.757 -0.776 1.00 0.00 C ATOM 721 CG ASN A 47 -7.122 -6.334 -0.483 1.00 0.00 C ATOM 722 OD1 ASN A 47 -7.268 -7.221 0.359 1.00 0.00 O ATOM 723 ND2 ASN A 47 -8.136 -5.834 -1.178 1.00 0.00 N ATOM 0 H ASN A 47 -3.372 -5.244 -1.221 1.00 0.00 H new ATOM 0 HA ASN A 47 -4.695 -7.604 -0.512 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -5.358 -5.286 0.125 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -5.842 -4.975 -1.530 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -9.082 -6.184 -1.024 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -7.970 -5.100 -1.866 1.00 0.00 H new ATOM 730 N GLU A 48 -4.809 -6.866 -3.683 1.00 0.00 N ATOM 731 CA GLU A 48 -5.183 -7.369 -4.998 1.00 0.00 C ATOM 732 C GLU A 48 -4.396 -8.633 -5.305 1.00 0.00 C ATOM 733 O GLU A 48 -4.927 -9.598 -5.856 1.00 0.00 O ATOM 734 CB GLU A 48 -4.927 -6.312 -6.074 1.00 0.00 C ATOM 735 CG GLU A 48 -5.292 -6.771 -7.477 1.00 0.00 C ATOM 736 CD GLU A 48 -4.455 -6.099 -8.548 1.00 0.00 C ATOM 737 OE1 GLU A 48 -3.212 -6.118 -8.427 1.00 0.00 O ATOM 738 OE2 GLU A 48 -5.042 -5.555 -9.506 1.00 0.00 O ATOM 0 H GLU A 48 -4.188 -6.057 -3.701 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.248 -7.601 -4.995 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -5.498 -5.415 -5.834 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -3.873 -6.033 -6.054 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -5.164 -7.851 -7.546 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -6.346 -6.562 -7.661 1.00 0.00 H new ATOM 745 N ILE A 49 -3.127 -8.630 -4.918 1.00 0.00 N ATOM 746 CA ILE A 49 -2.267 -9.787 -5.124 1.00 0.00 C ATOM 747 C ILE A 49 -2.811 -10.973 -4.340 1.00 0.00 C ATOM 748 O ILE A 49 -2.611 -12.131 -4.708 1.00 0.00 O ATOM 749 CB ILE A 49 -0.804 -9.498 -4.699 1.00 0.00 C ATOM 750 CG1 ILE A 49 -0.642 -9.503 -3.170 1.00 0.00 C ATOM 751 CG2 ILE A 49 -0.340 -8.169 -5.278 1.00 0.00 C ATOM 752 CD1 ILE A 49 0.705 -9.983 -2.707 1.00 0.00 C ATOM 0 H ILE A 49 -2.671 -7.840 -4.460 1.00 0.00 H new ATOM 0 HA ILE A 49 -2.262 -10.018 -6.189 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.180 -10.298 -5.097 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -0.808 -8.494 -2.793 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -1.414 -10.137 -2.734 1.00 0.00 H new ATOM 0 HG21 ILE A 49 0.689 -7.978 -4.972 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.394 -8.208 -6.366 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -0.982 -7.368 -4.911 1.00 0.00 H new ATOM 0 HD11 ILE A 49 0.745 -9.959 -1.618 1.00 0.00 H new ATOM 0 HD12 ILE A 49 0.866 -11.004 -3.054 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.482 -9.335 -3.113 1.00 0.00 H new ATOM 764 N LEU A 50 -3.497 -10.655 -3.250 1.00 0.00 N ATOM 765 CA LEU A 50 -4.082 -11.658 -2.382 1.00 0.00 C ATOM 766 C LEU A 50 -5.423 -12.134 -2.922 1.00 0.00 C ATOM 767 O LEU A 50 -5.780 -13.301 -2.772 1.00 0.00 O ATOM 768 CB LEU A 50 -4.237 -11.081 -0.976 1.00 0.00 C ATOM 769 CG LEU A 50 -2.916 -10.810 -0.259 1.00 0.00 C ATOM 770 CD1 LEU A 50 -2.994 -9.519 0.536 1.00 0.00 C ATOM 771 CD2 LEU A 50 -2.543 -11.981 0.639 1.00 0.00 C ATOM 0 H LEU A 50 -3.661 -9.695 -2.947 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.420 -12.523 -2.344 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -4.801 -10.150 -1.038 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.828 -11.772 -0.375 1.00 0.00 H new ATOM 0 HG LEU A 50 -2.134 -10.698 -1.010 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.043 -9.344 1.039 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -3.206 -8.689 -0.138 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.789 -9.596 1.278 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.599 -11.768 1.141 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -3.324 -12.131 1.384 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -2.438 -12.883 0.036 1.00 0.00 H new ATOM 783 N LYS A 51 -6.159 -11.235 -3.573 1.00 0.00 N ATOM 784 CA LYS A 51 -7.447 -11.600 -4.148 1.00 0.00 C ATOM 785 C LYS A 51 -7.276 -12.808 -5.065 1.00 0.00 C ATOM 786 O LYS A 51 -8.205 -13.590 -5.267 1.00 0.00 O ATOM 787 CB LYS A 51 -8.058 -10.416 -4.913 1.00 0.00 C ATOM 788 CG LYS A 51 -7.509 -10.232 -6.322 1.00 0.00 C ATOM 789 CD LYS A 51 -8.538 -10.604 -7.378 1.00 0.00 C ATOM 790 CE LYS A 51 -8.073 -10.212 -8.771 1.00 0.00 C ATOM 791 NZ LYS A 51 -8.950 -10.778 -9.828 1.00 0.00 N ATOM 0 H LYS A 51 -5.888 -10.262 -3.713 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.132 -11.863 -3.342 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -9.138 -10.554 -4.971 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.883 -9.502 -4.345 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.203 -9.195 -6.461 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -6.618 -10.847 -6.449 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -8.724 -11.677 -7.344 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -9.484 -10.109 -7.156 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -8.057 -9.125 -8.856 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -7.051 -10.559 -8.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -8.599 -10.487 -10.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -8.946 -11.816 -9.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -9.920 -10.427 -9.698 1.00 0.00 H new ATOM 805 N ALA A 52 -6.066 -12.953 -5.606 1.00 0.00 N ATOM 806 CA ALA A 52 -5.747 -14.064 -6.489 1.00 0.00 C ATOM 807 C ALA A 52 -4.468 -14.765 -6.038 1.00 0.00 C ATOM 808 O ALA A 52 -3.550 -14.978 -6.831 1.00 0.00 O ATOM 809 CB ALA A 52 -5.613 -13.577 -7.924 1.00 0.00 C ATOM 0 H ALA A 52 -5.291 -12.310 -5.444 1.00 0.00 H new ATOM 0 HA ALA A 52 -6.563 -14.785 -6.442 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -5.374 -14.419 -8.573 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -6.552 -13.127 -8.245 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -4.816 -12.836 -7.984 1.00 0.00 H new