USER MOD reduce.3.24.130724 H: found=0, std=0, add=361, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 360 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 19 TYR OH : rot 130:sc= 0 USER MOD Set 2.1: A 9 SER OG : rot 180:sc= -0.155 USER MOD Set 2.2: B 5 HIS : no HE2:sc= -24.3! C(o=-24!,f=-29!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0.48) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0251 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0209 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc=-0.00562 K(o=-0.0056,f=-0.7) USER MOD Single : A 21 ASN :FLIP amide:sc= -3.87! C(o=-5.4!,f=-3.9!) USER MOD Single : B 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : B 4 GLN : amide:sc= -0.129 X(o=-0.13,f=-0.41) USER MOD Single : B 9 SER OG : rot -64:sc= 1.12 USER MOD Single : B 26 TYR OH : rot -15:sc= -0.25 USER MOD Single : B 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.133 2.033 9.304 1.00 0.00 N ATOM 2 CA GLY A 1 0.021 2.878 8.888 1.00 0.00 C ATOM 3 C GLY A 1 -0.010 3.078 7.372 1.00 0.00 C ATOM 4 O GLY A 1 0.903 2.698 6.667 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.111 1.898 10.335 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.021 2.502 9.036 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.074 1.108 8.832 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.021 3.843 9.393 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.957 2.404 9.183 1.00 0.00 H new ATOM 10 N ILE A 2 -1.055 3.673 6.864 1.00 0.00 N ATOM 11 CA ILE A 2 -1.144 3.896 5.395 1.00 0.00 C ATOM 12 C ILE A 2 -0.193 5.029 4.994 1.00 0.00 C ATOM 13 O ILE A 2 0.441 5.642 5.829 1.00 0.00 O ATOM 14 CB ILE A 2 -2.597 4.232 5.022 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.887 3.748 3.600 1.00 0.00 C ATOM 16 CG2 ILE A 2 -2.837 5.740 5.100 1.00 0.00 C ATOM 17 CD1 ILE A 2 -4.399 3.744 3.363 1.00 0.00 C ATOM 0 H ILE A 2 -1.850 4.014 7.404 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.849 2.995 4.857 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.261 3.732 5.727 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.396 4.398 2.876 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.482 2.746 3.455 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.871 5.958 4.833 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.644 6.087 6.115 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.168 6.251 4.408 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -4.608 3.399 2.350 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.878 3.076 4.079 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.790 4.753 3.491 1.00 0.00 H new ATOM 29 N GLY A 3 -0.078 5.299 3.723 1.00 0.00 N ATOM 30 CA GLY A 3 0.846 6.380 3.277 1.00 0.00 C ATOM 31 C GLY A 3 2.268 5.822 3.239 1.00 0.00 C ATOM 32 O GLY A 3 2.563 4.820 3.857 1.00 0.00 O ATOM 0 H GLY A 3 -0.582 4.820 2.976 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.556 6.743 2.291 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.791 7.229 3.958 1.00 0.00 H new ATOM 36 N GLU A 4 3.158 6.452 2.522 1.00 0.00 N ATOM 37 CA GLU A 4 4.550 5.930 2.468 1.00 0.00 C ATOM 38 C GLU A 4 5.197 6.058 3.848 1.00 0.00 C ATOM 39 O GLU A 4 6.282 5.569 4.077 1.00 0.00 O ATOM 40 CB GLU A 4 5.365 6.717 1.439 1.00 0.00 C ATOM 41 CG GLU A 4 4.615 6.745 0.105 1.00 0.00 C ATOM 42 CD GLU A 4 4.208 8.183 -0.222 1.00 0.00 C ATOM 43 OE1 GLU A 4 3.364 8.713 0.482 1.00 0.00 O ATOM 44 OE2 GLU A 4 4.748 8.731 -1.169 1.00 0.00 O ATOM 0 H GLU A 4 2.983 7.296 1.977 1.00 0.00 H new ATOM 0 HA GLU A 4 4.528 4.881 2.174 1.00 0.00 H new ATOM 0 HB2 GLU A 4 5.534 7.733 1.794 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.345 6.258 1.308 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.247 6.346 -0.688 1.00 0.00 H new ATOM 0 HG3 GLU A 4 3.731 6.109 0.159 1.00 0.00 H new ATOM 51 N GLN A 5 4.534 6.709 4.770 1.00 0.00 N ATOM 52 CA GLN A 5 5.105 6.865 6.140 1.00 0.00 C ATOM 53 C GLN A 5 5.782 5.560 6.563 1.00 0.00 C ATOM 54 O GLN A 5 6.771 5.562 7.268 1.00 0.00 O ATOM 55 CB GLN A 5 3.981 7.203 7.124 1.00 0.00 C ATOM 56 CG GLN A 5 4.548 8.018 8.288 1.00 0.00 C ATOM 57 CD GLN A 5 4.516 7.177 9.565 1.00 0.00 C ATOM 58 OE1 GLN A 5 5.320 6.283 9.739 1.00 0.00 O ATOM 59 NE2 GLN A 5 3.614 7.429 10.475 1.00 0.00 N ATOM 0 H GLN A 5 3.620 7.140 4.632 1.00 0.00 H new ATOM 0 HA GLN A 5 5.841 7.669 6.139 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.198 7.768 6.618 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.522 6.287 7.497 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.571 8.324 8.067 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.965 8.929 8.425 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.939 8.179 10.330 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.585 6.875 11.331 1.00 0.00 H new ATOM 68 N CYS A 6 5.260 4.443 6.130 1.00 0.00 N ATOM 69 CA CYS A 6 5.877 3.137 6.498 1.00 0.00 C ATOM 70 C CYS A 6 7.266 3.034 5.853 1.00 0.00 C ATOM 71 O CYS A 6 7.416 2.498 4.774 1.00 0.00 O ATOM 72 CB CYS A 6 4.992 1.999 5.980 1.00 0.00 C ATOM 73 SG CYS A 6 3.674 1.660 7.174 1.00 0.00 S ATOM 0 H CYS A 6 4.432 4.380 5.537 1.00 0.00 H new ATOM 0 HA CYS A 6 5.970 3.066 7.582 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.562 2.270 5.016 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.591 1.103 5.821 1.00 0.00 H new ATOM 78 N CYS A 7 8.282 3.545 6.501 1.00 0.00 N ATOM 79 CA CYS A 7 9.652 3.472 5.907 1.00 0.00 C ATOM 80 C CYS A 7 10.669 3.031 6.967 1.00 0.00 C ATOM 81 O CYS A 7 11.846 2.907 6.691 1.00 0.00 O ATOM 82 CB CYS A 7 10.049 4.848 5.364 1.00 0.00 C ATOM 83 SG CYS A 7 8.985 5.273 3.962 1.00 0.00 S ATOM 0 H CYS A 7 8.224 4.006 7.409 1.00 0.00 H new ATOM 0 HA CYS A 7 9.645 2.743 5.096 1.00 0.00 H new ATOM 0 HB2 CYS A 7 9.955 5.601 6.147 1.00 0.00 H new ATOM 0 HB3 CYS A 7 11.094 4.840 5.053 1.00 0.00 H new ATOM 88 N THR A 8 10.234 2.791 8.175 1.00 0.00 N ATOM 89 CA THR A 8 11.192 2.358 9.233 1.00 0.00 C ATOM 90 C THR A 8 11.013 0.864 9.521 1.00 0.00 C ATOM 91 O THR A 8 11.053 0.438 10.657 1.00 0.00 O ATOM 92 CB THR A 8 10.937 3.156 10.514 1.00 0.00 C ATOM 93 OG1 THR A 8 9.637 3.725 10.466 1.00 0.00 O ATOM 94 CG2 THR A 8 11.982 4.265 10.637 1.00 0.00 C ATOM 0 H THR A 8 9.262 2.875 8.474 1.00 0.00 H new ATOM 0 HA THR A 8 12.210 2.538 8.886 1.00 0.00 H new ATOM 0 HB THR A 8 11.008 2.495 11.378 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.472 4.235 11.287 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.802 4.835 11.549 1.00 0.00 H new ATOM 0 HG22 THR A 8 12.978 3.824 10.675 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.912 4.928 9.775 1.00 0.00 H new ATOM 102 N SER A 9 10.825 0.069 8.498 1.00 0.00 N ATOM 103 CA SER A 9 10.649 -1.402 8.697 1.00 0.00 C ATOM 104 C SER A 9 9.998 -2.001 7.439 1.00 0.00 C ATOM 105 O SER A 9 10.532 -1.893 6.353 1.00 0.00 O ATOM 106 CB SER A 9 9.775 -1.659 9.930 1.00 0.00 C ATOM 107 OG SER A 9 8.655 -0.785 9.903 1.00 0.00 O ATOM 0 H SER A 9 10.786 0.378 7.527 1.00 0.00 H new ATOM 0 HA SER A 9 11.618 -1.874 8.859 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.441 -2.696 9.943 1.00 0.00 H new ATOM 0 HB3 SER A 9 10.354 -1.499 10.840 1.00 0.00 H new ATOM 0 HG SER A 9 8.094 -0.948 10.690 1.00 0.00 H new ATOM 113 N ILE A 10 8.857 -2.632 7.563 1.00 0.00 N ATOM 114 CA ILE A 10 8.203 -3.224 6.364 1.00 0.00 C ATOM 115 C ILE A 10 6.728 -3.503 6.678 1.00 0.00 C ATOM 116 O ILE A 10 6.301 -4.637 6.767 1.00 0.00 O ATOM 117 CB ILE A 10 8.919 -4.523 5.993 1.00 0.00 C ATOM 118 CG1 ILE A 10 8.412 -5.014 4.634 1.00 0.00 C ATOM 119 CG2 ILE A 10 8.649 -5.588 7.058 1.00 0.00 C ATOM 120 CD1 ILE A 10 9.006 -6.392 4.335 1.00 0.00 C ATOM 0 H ILE A 10 8.354 -2.761 8.441 1.00 0.00 H new ATOM 0 HA ILE A 10 8.262 -2.531 5.525 1.00 0.00 H new ATOM 0 HB ILE A 10 9.992 -4.339 5.937 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.323 -5.069 4.638 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.693 -4.308 3.852 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.162 -6.511 6.788 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.015 -5.238 8.023 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.577 -5.774 7.123 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.645 -6.742 3.368 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.094 -6.322 4.313 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.703 -7.095 5.111 1.00 0.00 H new ATOM 132 N CYS A 11 5.949 -2.468 6.850 1.00 0.00 N ATOM 133 CA CYS A 11 4.502 -2.650 7.164 1.00 0.00 C ATOM 134 C CYS A 11 3.928 -3.793 6.325 1.00 0.00 C ATOM 135 O CYS A 11 3.558 -3.614 5.181 1.00 0.00 O ATOM 136 CB CYS A 11 3.748 -1.355 6.850 1.00 0.00 C ATOM 137 SG CYS A 11 4.226 -0.079 8.043 1.00 0.00 S ATOM 0 H CYS A 11 6.256 -1.497 6.786 1.00 0.00 H new ATOM 0 HA CYS A 11 4.390 -2.892 8.221 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.976 -1.025 5.836 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.673 -1.527 6.895 1.00 0.00 H new ATOM 142 N SER A 12 3.848 -4.967 6.888 1.00 0.00 N ATOM 143 CA SER A 12 3.296 -6.122 6.128 1.00 0.00 C ATOM 144 C SER A 12 1.999 -5.702 5.434 1.00 0.00 C ATOM 145 O SER A 12 1.281 -4.844 5.905 1.00 0.00 O ATOM 146 CB SER A 12 3.007 -7.276 7.089 1.00 0.00 C ATOM 147 OG SER A 12 2.607 -6.749 8.347 1.00 0.00 O ATOM 0 H SER A 12 4.141 -5.176 7.842 1.00 0.00 H new ATOM 0 HA SER A 12 4.022 -6.444 5.381 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.223 -7.915 6.683 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.895 -7.897 7.207 1.00 0.00 H new ATOM 0 HG SER A 12 2.419 -7.486 8.965 1.00 0.00 H new ATOM 153 N LEU A 13 1.696 -6.303 4.317 1.00 0.00 N ATOM 154 CA LEU A 13 0.447 -5.945 3.588 1.00 0.00 C ATOM 155 C LEU A 13 -0.769 -6.285 4.454 1.00 0.00 C ATOM 156 O LEU A 13 -1.717 -5.533 4.532 1.00 0.00 O ATOM 157 CB LEU A 13 0.374 -6.745 2.288 1.00 0.00 C ATOM 158 CG LEU A 13 1.241 -6.076 1.222 1.00 0.00 C ATOM 159 CD1 LEU A 13 0.852 -4.603 1.095 1.00 0.00 C ATOM 160 CD2 LEU A 13 2.712 -6.180 1.629 1.00 0.00 C ATOM 0 H LEU A 13 2.261 -7.029 3.876 1.00 0.00 H new ATOM 0 HA LEU A 13 0.451 -4.878 3.367 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.714 -7.766 2.459 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.659 -6.806 1.945 1.00 0.00 H new ATOM 0 HG LEU A 13 1.089 -6.574 0.264 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.471 -4.127 0.334 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.197 -4.527 0.809 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.004 -4.103 2.051 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.334 -5.704 0.871 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.861 -5.681 2.586 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.991 -7.230 1.720 1.00 0.00 H new ATOM 172 N TYR A 14 -0.748 -7.419 5.096 1.00 0.00 N ATOM 173 CA TYR A 14 -1.899 -7.820 5.955 1.00 0.00 C ATOM 174 C TYR A 14 -2.392 -6.614 6.761 1.00 0.00 C ATOM 175 O TYR A 14 -3.574 -6.355 6.843 1.00 0.00 O ATOM 176 CB TYR A 14 -1.457 -8.925 6.911 1.00 0.00 C ATOM 177 CG TYR A 14 -1.385 -10.237 6.166 1.00 0.00 C ATOM 178 CD1 TYR A 14 -2.519 -11.053 6.077 1.00 0.00 C ATOM 179 CD2 TYR A 14 -0.186 -10.638 5.566 1.00 0.00 C ATOM 180 CE1 TYR A 14 -2.454 -12.268 5.389 1.00 0.00 C ATOM 181 CE2 TYR A 14 -0.121 -11.853 4.877 1.00 0.00 C ATOM 182 CZ TYR A 14 -1.256 -12.669 4.789 1.00 0.00 C ATOM 183 OH TYR A 14 -1.193 -13.870 4.111 1.00 0.00 O ATOM 0 H TYR A 14 0.020 -8.089 5.063 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.709 -8.184 5.324 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.484 -8.683 7.338 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.159 -9.004 7.741 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.444 -10.744 6.540 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.689 -10.009 5.635 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -3.329 -12.897 5.321 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.804 -12.162 4.413 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.289 -13.997 3.753 1.00 0.00 H new ATOM 193 N GLN A 15 -1.499 -5.872 7.353 1.00 0.00 N ATOM 194 CA GLN A 15 -1.923 -4.689 8.142 1.00 0.00 C ATOM 195 C GLN A 15 -2.663 -3.713 7.225 1.00 0.00 C ATOM 196 O GLN A 15 -3.691 -3.170 7.574 1.00 0.00 O ATOM 197 CB GLN A 15 -0.677 -4.015 8.711 1.00 0.00 C ATOM 198 CG GLN A 15 -0.521 -4.386 10.185 1.00 0.00 C ATOM 199 CD GLN A 15 0.501 -3.456 10.840 1.00 0.00 C ATOM 200 OE1 GLN A 15 1.645 -3.410 10.434 1.00 0.00 O ATOM 201 NE2 GLN A 15 0.135 -2.706 11.845 1.00 0.00 N ATOM 0 H GLN A 15 -0.493 -6.036 7.323 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.585 -4.991 8.954 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.205 -4.327 8.152 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.756 -2.933 8.604 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.481 -4.305 10.695 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.197 -5.423 10.278 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.825 -2.744 12.187 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.810 -2.082 12.288 1.00 0.00 H new ATOM 210 N LEU A 16 -2.136 -3.487 6.054 1.00 0.00 N ATOM 211 CA LEU A 16 -2.787 -2.545 5.098 1.00 0.00 C ATOM 212 C LEU A 16 -4.065 -3.170 4.528 1.00 0.00 C ATOM 213 O LEU A 16 -4.855 -2.503 3.890 1.00 0.00 O ATOM 214 CB LEU A 16 -1.817 -2.257 3.945 1.00 0.00 C ATOM 215 CG LEU A 16 -1.091 -0.924 4.169 1.00 0.00 C ATOM 216 CD1 LEU A 16 -0.792 -0.726 5.660 1.00 0.00 C ATOM 217 CD2 LEU A 16 0.229 -0.938 3.393 1.00 0.00 C ATOM 0 H LEU A 16 -1.276 -3.917 5.715 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.041 -1.623 5.621 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.089 -3.064 3.865 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.363 -2.226 3.002 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.726 -0.109 3.821 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.277 0.224 5.805 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.727 -0.721 6.221 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.160 -1.540 6.016 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.752 0.006 3.547 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.851 -1.759 3.748 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.025 -1.071 2.331 1.00 0.00 H new ATOM 229 N GLU A 17 -4.270 -4.443 4.730 1.00 0.00 N ATOM 230 CA GLU A 17 -5.493 -5.095 4.173 1.00 0.00 C ATOM 231 C GLU A 17 -6.751 -4.496 4.805 1.00 0.00 C ATOM 232 O GLU A 17 -7.821 -4.534 4.232 1.00 0.00 O ATOM 233 CB GLU A 17 -5.450 -6.595 4.451 1.00 0.00 C ATOM 234 CG GLU A 17 -4.574 -7.278 3.400 1.00 0.00 C ATOM 235 CD GLU A 17 -4.426 -8.762 3.741 1.00 0.00 C ATOM 236 OE1 GLU A 17 -5.409 -9.356 4.150 1.00 0.00 O ATOM 237 OE2 GLU A 17 -3.331 -9.278 3.587 1.00 0.00 O ATOM 0 H GLU A 17 -3.648 -5.059 5.254 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.520 -4.923 3.097 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.052 -6.780 5.449 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.458 -7.010 4.427 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.019 -7.164 2.411 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.594 -6.803 3.365 1.00 0.00 H new ATOM 244 N ASN A 18 -6.636 -3.950 5.983 1.00 0.00 N ATOM 245 CA ASN A 18 -7.830 -3.354 6.649 1.00 0.00 C ATOM 246 C ASN A 18 -8.358 -2.182 5.820 1.00 0.00 C ATOM 247 O ASN A 18 -9.491 -1.767 5.964 1.00 0.00 O ATOM 248 CB ASN A 18 -7.432 -2.849 8.034 1.00 0.00 C ATOM 249 CG ASN A 18 -7.092 -4.039 8.934 1.00 0.00 C ATOM 250 OD1 ASN A 18 -7.773 -5.044 8.915 1.00 0.00 O ATOM 251 ND2 ASN A 18 -6.060 -3.966 9.727 1.00 0.00 N ATOM 0 H ASN A 18 -5.767 -3.890 6.514 1.00 0.00 H new ATOM 0 HA ASN A 18 -8.608 -4.112 6.738 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -6.574 -2.181 7.956 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -8.247 -2.271 8.470 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -5.825 -4.753 10.331 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -5.488 -3.122 9.743 1.00 0.00 H new ATOM 258 N TYR A 19 -7.542 -1.635 4.964 1.00 0.00 N ATOM 259 CA TYR A 19 -7.992 -0.479 4.136 1.00 0.00 C ATOM 260 C TYR A 19 -8.656 -0.974 2.848 1.00 0.00 C ATOM 261 O TYR A 19 -8.860 -0.218 1.919 1.00 0.00 O ATOM 262 CB TYR A 19 -6.785 0.393 3.783 1.00 0.00 C ATOM 263 CG TYR A 19 -6.169 0.935 5.050 1.00 0.00 C ATOM 264 CD1 TYR A 19 -6.961 1.622 5.978 1.00 0.00 C ATOM 265 CD2 TYR A 19 -4.803 0.751 5.300 1.00 0.00 C ATOM 266 CE1 TYR A 19 -6.390 2.124 7.153 1.00 0.00 C ATOM 267 CE2 TYR A 19 -4.231 1.252 6.474 1.00 0.00 C ATOM 268 CZ TYR A 19 -5.024 1.938 7.402 1.00 0.00 C ATOM 269 OH TYR A 19 -4.461 2.432 8.561 1.00 0.00 O ATOM 0 H TYR A 19 -6.582 -1.938 4.801 1.00 0.00 H new ATOM 0 HA TYR A 19 -8.716 0.104 4.706 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -6.050 -0.191 3.230 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.093 1.214 3.135 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -8.014 1.765 5.787 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.191 0.222 4.585 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -7.002 2.654 7.867 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.178 1.110 6.665 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.943 1.725 9.000 1.00 0.00 H new ATOM 279 N CYS A 20 -9.001 -2.230 2.779 1.00 0.00 N ATOM 280 CA CYS A 20 -9.654 -2.749 1.543 1.00 0.00 C ATOM 281 C CYS A 20 -11.044 -2.117 1.416 1.00 0.00 C ATOM 282 O CYS A 20 -11.574 -1.549 2.351 1.00 0.00 O ATOM 283 CB CYS A 20 -9.738 -4.289 1.613 1.00 0.00 C ATOM 284 SG CYS A 20 -11.216 -4.930 0.774 1.00 0.00 S ATOM 0 H CYS A 20 -8.860 -2.917 3.520 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.070 -2.485 0.661 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.847 -4.722 1.158 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.748 -4.604 2.656 1.00 0.00 H new ATOM 289 N ASN A 21 -11.629 -2.217 0.259 1.00 0.00 N ATOM 290 CA ASN A 21 -12.982 -1.631 0.045 1.00 0.00 C ATOM 291 C ASN A 21 -14.046 -2.592 0.580 1.00 0.00 C ATOM 292 O ASN A 21 -15.060 -2.748 -0.079 1.00 0.00 O ATOM 293 CB ASN A 21 -13.206 -1.405 -1.452 1.00 0.00 C ATOM 294 CG ASN A 21 -13.080 0.082 -1.773 1.00 0.00 C ATOM 295 OD1 ASN A 21 -12.431 0.446 -2.843 1.00 0.00 O flip ATOM 296 ND2 ASN A 21 -13.577 0.920 -1.046 1.00 0.00 N flip ATOM 0 H ASN A 21 -11.227 -2.682 -0.555 1.00 0.00 H new ATOM 0 HA ASN A 21 -13.054 -0.680 0.573 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -12.477 -1.974 -2.029 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -14.193 -1.767 -1.740 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -14.084 0.633 -0.209 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -13.487 1.910 -1.273 1.00 0.00 H new TER 303 ASN A 21 ATOM 304 N GLU B 1 7.759 -9.207 -6.505 1.00 0.00 N ATOM 305 CA GLU B 1 8.565 -10.039 -5.568 1.00 0.00 C ATOM 306 C GLU B 1 9.617 -9.163 -4.884 1.00 0.00 C ATOM 307 O GLU B 1 10.784 -9.494 -4.845 1.00 0.00 O ATOM 308 CB GLU B 1 9.262 -11.156 -6.348 1.00 0.00 C ATOM 309 CG GLU B 1 8.353 -12.385 -6.404 1.00 0.00 C ATOM 310 CD GLU B 1 8.078 -12.751 -7.863 1.00 0.00 C ATOM 311 OE1 GLU B 1 9.035 -12.938 -8.597 1.00 0.00 O ATOM 312 OE2 GLU B 1 6.916 -12.841 -8.223 1.00 0.00 O ATOM 0 H1 GLU B 1 7.044 -9.802 -6.970 1.00 0.00 H new ATOM 0 H2 GLU B 1 7.286 -8.447 -5.975 1.00 0.00 H new ATOM 0 H3 GLU B 1 8.384 -8.790 -7.224 1.00 0.00 H new ATOM 0 HA GLU B 1 7.909 -10.476 -4.815 1.00 0.00 H new ATOM 0 HB2 GLU B 1 9.496 -10.818 -7.357 1.00 0.00 H new ATOM 0 HB3 GLU B 1 10.208 -11.412 -5.870 1.00 0.00 H new ATOM 0 HG2 GLU B 1 8.825 -13.223 -5.891 1.00 0.00 H new ATOM 0 HG3 GLU B 1 7.416 -12.181 -5.886 1.00 0.00 H new ATOM 321 N VAL B 2 9.210 -8.047 -4.343 1.00 0.00 N ATOM 322 CA VAL B 2 10.187 -7.149 -3.663 1.00 0.00 C ATOM 323 C VAL B 2 9.710 -6.864 -2.237 1.00 0.00 C ATOM 324 O VAL B 2 8.801 -6.086 -2.020 1.00 0.00 O ATOM 325 CB VAL B 2 10.295 -5.835 -4.438 1.00 0.00 C ATOM 326 CG1 VAL B 2 11.301 -5.994 -5.580 1.00 0.00 C ATOM 327 CG2 VAL B 2 8.925 -5.473 -5.016 1.00 0.00 C ATOM 0 H VAL B 2 8.244 -7.718 -4.342 1.00 0.00 H new ATOM 0 HA VAL B 2 11.164 -7.632 -3.629 1.00 0.00 H new ATOM 0 HB VAL B 2 10.630 -5.045 -3.767 1.00 0.00 H new ATOM 0 HG11 VAL B 2 11.377 -5.057 -6.131 1.00 0.00 H new ATOM 0 HG12 VAL B 2 12.277 -6.254 -5.171 1.00 0.00 H new ATOM 0 HG13 VAL B 2 10.967 -6.784 -6.252 1.00 0.00 H new ATOM 0 HG21 VAL B 2 8.999 -4.537 -5.569 1.00 0.00 H new ATOM 0 HG22 VAL B 2 8.592 -6.265 -5.687 1.00 0.00 H new ATOM 0 HG23 VAL B 2 8.206 -5.359 -4.204 1.00 0.00 H new ATOM 337 N ASN B 3 10.316 -7.486 -1.263 1.00 0.00 N ATOM 338 CA ASN B 3 9.896 -7.250 0.148 1.00 0.00 C ATOM 339 C ASN B 3 10.863 -6.265 0.810 1.00 0.00 C ATOM 340 O ASN B 3 11.988 -6.600 1.124 1.00 0.00 O ATOM 341 CB ASN B 3 9.913 -8.573 0.917 1.00 0.00 C ATOM 342 CG ASN B 3 8.880 -9.528 0.314 1.00 0.00 C ATOM 343 OD1 ASN B 3 8.013 -9.113 -0.429 1.00 0.00 O ATOM 344 ND2 ASN B 3 8.936 -10.798 0.607 1.00 0.00 N ATOM 0 H ASN B 3 11.083 -8.147 -1.383 1.00 0.00 H new ATOM 0 HA ASN B 3 8.888 -6.836 0.160 1.00 0.00 H new ATOM 0 HB2 ASN B 3 10.906 -9.019 0.872 1.00 0.00 H new ATOM 0 HB3 ASN B 3 9.690 -8.397 1.969 1.00 0.00 H new ATOM 0 HD21 ASN B 3 8.252 -11.443 0.212 1.00 0.00 H new ATOM 0 HD22 ASN B 3 9.664 -11.146 1.231 1.00 0.00 H new ATOM 351 N GLN B 4 10.431 -5.054 1.023 1.00 0.00 N ATOM 352 CA GLN B 4 11.321 -4.046 1.664 1.00 0.00 C ATOM 353 C GLN B 4 10.474 -3.071 2.483 1.00 0.00 C ATOM 354 O GLN B 4 10.430 -3.137 3.695 1.00 0.00 O ATOM 355 CB GLN B 4 12.073 -3.273 0.583 1.00 0.00 C ATOM 356 CG GLN B 4 13.504 -3.804 0.472 1.00 0.00 C ATOM 357 CD GLN B 4 13.822 -4.118 -0.990 1.00 0.00 C ATOM 358 OE1 GLN B 4 13.019 -4.711 -1.684 1.00 0.00 O ATOM 359 NE2 GLN B 4 14.967 -3.745 -1.493 1.00 0.00 N ATOM 0 H GLN B 4 9.499 -4.718 0.781 1.00 0.00 H new ATOM 0 HA GLN B 4 12.034 -4.551 2.316 1.00 0.00 H new ATOM 0 HB2 GLN B 4 11.561 -3.376 -0.374 1.00 0.00 H new ATOM 0 HB3 GLN B 4 12.087 -2.210 0.825 1.00 0.00 H new ATOM 0 HG2 GLN B 4 14.207 -3.066 0.857 1.00 0.00 H new ATOM 0 HG3 GLN B 4 13.618 -4.701 1.080 1.00 0.00 H new ATOM 0 HE21 GLN B 4 15.642 -3.247 -0.912 1.00 0.00 H new ATOM 0 HE22 GLN B 4 15.187 -3.951 -2.467 1.00 0.00 H new ATOM 368 N HIS B 5 9.802 -2.164 1.828 1.00 0.00 N ATOM 369 CA HIS B 5 8.959 -1.188 2.565 1.00 0.00 C ATOM 370 C HIS B 5 8.255 -0.258 1.578 1.00 0.00 C ATOM 371 O HIS B 5 8.368 -0.408 0.378 1.00 0.00 O ATOM 372 CB HIS B 5 9.837 -0.360 3.495 1.00 0.00 C ATOM 373 CG HIS B 5 9.053 -0.034 4.732 1.00 0.00 C ATOM 374 ND1 HIS B 5 9.607 0.645 5.800 1.00 0.00 N ATOM 375 CD2 HIS B 5 7.756 -0.301 5.088 1.00 0.00 C ATOM 376 CE1 HIS B 5 8.655 0.761 6.744 1.00 0.00 C ATOM 377 NE2 HIS B 5 7.507 0.201 6.359 1.00 0.00 N ATOM 0 H HIS B 5 9.802 -2.059 0.813 1.00 0.00 H new ATOM 0 HA HIS B 5 8.212 -1.729 3.146 1.00 0.00 H new ATOM 0 HB2 HIS B 5 10.740 -0.913 3.754 1.00 0.00 H new ATOM 0 HB3 HIS B 5 10.156 0.556 2.998 1.00 0.00 H new ATOM 0 HD1 HIS B 5 10.563 0.995 5.862 1.00 0.00 H new ATOM 0 HD2 HIS B 5 7.037 -0.822 4.473 1.00 0.00 H new ATOM 0 HE1 HIS B 5 8.802 1.248 7.697 1.00 0.00 H new ATOM 385 N LEU B 6 7.530 0.704 2.078 1.00 0.00 N ATOM 386 CA LEU B 6 6.818 1.654 1.178 1.00 0.00 C ATOM 387 C LEU B 6 7.428 3.042 1.348 1.00 0.00 C ATOM 388 O LEU B 6 7.255 3.688 2.362 1.00 0.00 O ATOM 389 CB LEU B 6 5.333 1.683 1.543 1.00 0.00 C ATOM 390 CG LEU B 6 4.753 0.270 1.426 1.00 0.00 C ATOM 391 CD1 LEU B 6 5.192 -0.359 0.101 1.00 0.00 C ATOM 392 CD2 LEU B 6 5.263 -0.585 2.588 1.00 0.00 C ATOM 0 H LEU B 6 7.400 0.874 3.075 1.00 0.00 H new ATOM 0 HA LEU B 6 6.919 1.337 0.140 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.204 2.058 2.558 1.00 0.00 H new ATOM 0 HB3 LEU B 6 4.798 2.364 0.881 1.00 0.00 H new ATOM 0 HG LEU B 6 3.665 0.321 1.458 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.778 -1.364 0.021 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.831 0.250 -0.728 1.00 0.00 H new ATOM 0 HD13 LEU B 6 6.280 -0.411 0.066 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.852 -1.591 2.507 1.00 0.00 H new ATOM 0 HD22 LEU B 6 6.351 -0.634 2.553 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.950 -0.140 3.532 1.00 0.00 H new ATOM 404 N CYS B 7 8.159 3.501 0.369 1.00 0.00 N ATOM 405 CA CYS B 7 8.799 4.837 0.486 1.00 0.00 C ATOM 406 C CYS B 7 9.061 5.403 -0.911 1.00 0.00 C ATOM 407 O CYS B 7 10.002 5.019 -1.578 1.00 0.00 O ATOM 408 CB CYS B 7 10.128 4.681 1.226 1.00 0.00 C ATOM 409 SG CYS B 7 10.256 5.926 2.534 1.00 0.00 S ATOM 0 H CYS B 7 8.339 3.007 -0.505 1.00 0.00 H new ATOM 0 HA CYS B 7 8.144 5.515 1.032 1.00 0.00 H new ATOM 0 HB2 CYS B 7 10.200 3.682 1.655 1.00 0.00 H new ATOM 0 HB3 CYS B 7 10.958 4.788 0.527 1.00 0.00 H new ATOM 414 N GLY B 8 8.245 6.314 -1.360 1.00 0.00 N ATOM 415 CA GLY B 8 8.463 6.898 -2.713 1.00 0.00 C ATOM 416 C GLY B 8 7.235 6.647 -3.588 1.00 0.00 C ATOM 417 O GLY B 8 7.333 6.108 -4.673 1.00 0.00 O ATOM 0 H GLY B 8 7.439 6.679 -0.852 1.00 0.00 H new ATOM 0 HA2 GLY B 8 8.650 7.969 -2.631 1.00 0.00 H new ATOM 0 HA3 GLY B 8 9.346 6.454 -3.173 1.00 0.00 H new ATOM 421 N SER B 9 6.080 7.036 -3.128 1.00 0.00 N ATOM 422 CA SER B 9 4.848 6.823 -3.939 1.00 0.00 C ATOM 423 C SER B 9 4.683 5.332 -4.237 1.00 0.00 C ATOM 424 O SER B 9 4.138 4.950 -5.254 1.00 0.00 O ATOM 425 CB SER B 9 4.970 7.596 -5.252 1.00 0.00 C ATOM 426 OG SER B 9 3.935 7.189 -6.136 1.00 0.00 O ATOM 0 H SER B 9 5.935 7.492 -2.227 1.00 0.00 H new ATOM 0 HA SER B 9 3.979 7.178 -3.385 1.00 0.00 H new ATOM 0 HB2 SER B 9 4.902 8.667 -5.064 1.00 0.00 H new ATOM 0 HB3 SER B 9 5.944 7.413 -5.706 1.00 0.00 H new ATOM 0 HG SER B 9 4.057 6.245 -6.370 1.00 0.00 H new ATOM 432 N GLU B 10 5.149 4.486 -3.359 1.00 0.00 N ATOM 433 CA GLU B 10 5.019 3.025 -3.592 1.00 0.00 C ATOM 434 C GLU B 10 3.982 2.452 -2.610 1.00 0.00 C ATOM 435 O GLU B 10 3.612 1.298 -2.687 1.00 0.00 O ATOM 436 CB GLU B 10 6.403 2.371 -3.408 1.00 0.00 C ATOM 437 CG GLU B 10 6.402 1.449 -2.196 1.00 0.00 C ATOM 438 CD GLU B 10 7.794 0.842 -2.008 1.00 0.00 C ATOM 439 OE1 GLU B 10 8.750 1.599 -1.983 1.00 0.00 O ATOM 440 OE2 GLU B 10 7.878 -0.370 -1.896 1.00 0.00 O ATOM 0 H GLU B 10 5.614 4.747 -2.490 1.00 0.00 H new ATOM 0 HA GLU B 10 4.674 2.818 -4.605 1.00 0.00 H new ATOM 0 HB2 GLU B 10 6.666 1.805 -4.302 1.00 0.00 H new ATOM 0 HB3 GLU B 10 7.163 3.143 -3.284 1.00 0.00 H new ATOM 0 HG2 GLU B 10 6.114 2.005 -1.304 1.00 0.00 H new ATOM 0 HG3 GLU B 10 5.665 0.657 -2.330 1.00 0.00 H new ATOM 447 N LEU B 11 3.515 3.254 -1.689 1.00 0.00 N ATOM 448 CA LEU B 11 2.511 2.762 -0.709 1.00 0.00 C ATOM 449 C LEU B 11 1.263 2.289 -1.458 1.00 0.00 C ATOM 450 O LEU B 11 0.697 1.264 -1.143 1.00 0.00 O ATOM 451 CB LEU B 11 2.150 3.905 0.244 1.00 0.00 C ATOM 452 CG LEU B 11 1.491 3.360 1.520 1.00 0.00 C ATOM 453 CD1 LEU B 11 0.366 2.384 1.167 1.00 0.00 C ATOM 454 CD2 LEU B 11 2.540 2.637 2.367 1.00 0.00 C ATOM 0 H LEU B 11 3.788 4.230 -1.576 1.00 0.00 H new ATOM 0 HA LEU B 11 2.919 1.928 -0.138 1.00 0.00 H new ATOM 0 HB2 LEU B 11 3.048 4.466 0.504 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.473 4.599 -0.253 1.00 0.00 H new ATOM 0 HG LEU B 11 1.071 4.195 2.081 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.090 2.008 2.083 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.388 2.898 0.571 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.774 1.550 0.595 1.00 0.00 H new ATOM 0 HD21 LEU B 11 2.073 2.250 3.273 1.00 0.00 H new ATOM 0 HD22 LEU B 11 2.963 1.811 1.795 1.00 0.00 H new ATOM 0 HD23 LEU B 11 3.333 3.334 2.637 1.00 0.00 H new ATOM 466 N VAL B 12 0.829 3.019 -2.449 1.00 0.00 N ATOM 467 CA VAL B 12 -0.379 2.590 -3.206 1.00 0.00 C ATOM 468 C VAL B 12 -0.156 1.156 -3.695 1.00 0.00 C ATOM 469 O VAL B 12 -1.052 0.335 -3.688 1.00 0.00 O ATOM 470 CB VAL B 12 -0.615 3.564 -4.380 1.00 0.00 C ATOM 471 CG1 VAL B 12 -0.389 2.877 -5.731 1.00 0.00 C ATOM 472 CG2 VAL B 12 -2.052 4.084 -4.320 1.00 0.00 C ATOM 0 H VAL B 12 1.257 3.889 -2.765 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.267 2.609 -2.575 1.00 0.00 H new ATOM 0 HB VAL B 12 0.095 4.386 -4.289 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -0.564 3.591 -6.536 1.00 0.00 H new ATOM 0 HG12 VAL B 12 0.636 2.511 -5.786 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -1.079 2.039 -5.833 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.225 4.773 -5.147 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.745 3.246 -4.395 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.212 4.604 -3.375 1.00 0.00 H new ATOM 482 N GLU B 13 1.041 0.852 -4.108 1.00 0.00 N ATOM 483 CA GLU B 13 1.334 -0.527 -4.583 1.00 0.00 C ATOM 484 C GLU B 13 1.075 -1.501 -3.438 1.00 0.00 C ATOM 485 O GLU B 13 0.451 -2.530 -3.608 1.00 0.00 O ATOM 486 CB GLU B 13 2.799 -0.618 -5.012 1.00 0.00 C ATOM 487 CG GLU B 13 3.096 -2.031 -5.518 1.00 0.00 C ATOM 488 CD GLU B 13 4.047 -1.955 -6.713 1.00 0.00 C ATOM 489 OE1 GLU B 13 4.562 -0.878 -6.969 1.00 0.00 O ATOM 490 OE2 GLU B 13 4.245 -2.974 -7.354 1.00 0.00 O ATOM 0 H GLU B 13 1.829 1.499 -4.137 1.00 0.00 H new ATOM 0 HA GLU B 13 0.697 -0.773 -5.433 1.00 0.00 H new ATOM 0 HB2 GLU B 13 3.005 0.111 -5.795 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.451 -0.377 -4.172 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.542 -2.628 -4.722 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.170 -2.527 -5.808 1.00 0.00 H new ATOM 497 N ALA B 14 1.544 -1.177 -2.264 1.00 0.00 N ATOM 498 CA ALA B 14 1.318 -2.074 -1.097 1.00 0.00 C ATOM 499 C ALA B 14 -0.185 -2.256 -0.891 1.00 0.00 C ATOM 500 O ALA B 14 -0.651 -3.323 -0.546 1.00 0.00 O ATOM 501 CB ALA B 14 1.933 -1.446 0.156 1.00 0.00 C ATOM 0 H ALA B 14 2.074 -0.329 -2.063 1.00 0.00 H new ATOM 0 HA ALA B 14 1.784 -3.042 -1.281 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.768 -2.102 1.010 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.004 -1.308 0.006 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.466 -0.479 0.345 1.00 0.00 H new ATOM 507 N LEU B 15 -0.947 -1.219 -1.102 1.00 0.00 N ATOM 508 CA LEU B 15 -2.418 -1.323 -0.923 1.00 0.00 C ATOM 509 C LEU B 15 -3.009 -2.195 -2.033 1.00 0.00 C ATOM 510 O LEU B 15 -4.057 -2.788 -1.877 1.00 0.00 O ATOM 511 CB LEU B 15 -3.035 0.074 -0.987 1.00 0.00 C ATOM 512 CG LEU B 15 -2.857 0.767 0.361 1.00 0.00 C ATOM 513 CD1 LEU B 15 -2.699 2.273 0.149 1.00 0.00 C ATOM 514 CD2 LEU B 15 -4.091 0.503 1.224 1.00 0.00 C ATOM 0 H LEU B 15 -0.610 -0.301 -1.392 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.636 -1.774 0.045 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.559 0.658 -1.775 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.094 0.005 -1.236 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.967 0.379 0.857 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.572 2.765 1.113 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.824 2.463 -0.473 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.588 2.666 -0.345 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -3.972 0.995 2.189 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -4.976 0.896 0.723 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -4.206 -0.570 1.375 1.00 0.00 H new ATOM 526 N GLU B 16 -2.344 -2.282 -3.151 1.00 0.00 N ATOM 527 CA GLU B 16 -2.872 -3.122 -4.262 1.00 0.00 C ATOM 528 C GLU B 16 -3.019 -4.563 -3.776 1.00 0.00 C ATOM 529 O GLU B 16 -3.882 -5.295 -4.217 1.00 0.00 O ATOM 530 CB GLU B 16 -1.906 -3.074 -5.445 1.00 0.00 C ATOM 531 CG GLU B 16 -2.045 -1.730 -6.162 1.00 0.00 C ATOM 532 CD GLU B 16 -2.967 -1.890 -7.373 1.00 0.00 C ATOM 533 OE1 GLU B 16 -2.984 -2.969 -7.941 1.00 0.00 O ATOM 534 OE2 GLU B 16 -3.639 -0.930 -7.711 1.00 0.00 O ATOM 0 H GLU B 16 -1.461 -1.810 -3.343 1.00 0.00 H new ATOM 0 HA GLU B 16 -3.844 -2.742 -4.578 1.00 0.00 H new ATOM 0 HB2 GLU B 16 -0.882 -3.209 -5.098 1.00 0.00 H new ATOM 0 HB3 GLU B 16 -2.119 -3.890 -6.135 1.00 0.00 H new ATOM 0 HG2 GLU B 16 -2.450 -0.982 -5.480 1.00 0.00 H new ATOM 0 HG3 GLU B 16 -1.066 -1.373 -6.482 1.00 0.00 H new ATOM 541 N LEU B 17 -2.183 -4.973 -2.862 1.00 0.00 N ATOM 542 CA LEU B 17 -2.273 -6.364 -2.337 1.00 0.00 C ATOM 543 C LEU B 17 -3.425 -6.449 -1.335 1.00 0.00 C ATOM 544 O LEU B 17 -3.989 -7.501 -1.107 1.00 0.00 O ATOM 545 CB LEU B 17 -0.963 -6.724 -1.642 1.00 0.00 C ATOM 546 CG LEU B 17 -0.684 -8.219 -1.807 1.00 0.00 C ATOM 547 CD1 LEU B 17 0.464 -8.627 -0.882 1.00 0.00 C ATOM 548 CD2 LEU B 17 -1.937 -9.017 -1.443 1.00 0.00 C ATOM 0 H LEU B 17 -1.441 -4.404 -2.456 1.00 0.00 H new ATOM 0 HA LEU B 17 -2.452 -7.059 -3.157 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -0.144 -6.143 -2.066 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -1.020 -6.470 -0.584 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.411 -8.425 -2.842 1.00 0.00 H new ATOM 0 HD11 LEU B 17 0.664 -9.692 -0.998 1.00 0.00 H new ATOM 0 HD12 LEU B 17 1.358 -8.060 -1.140 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.189 -8.420 0.152 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -1.737 -10.082 -1.561 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -2.211 -8.812 -0.408 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -2.757 -8.727 -2.100 1.00 0.00 H new ATOM 560 N VAL B 18 -3.777 -5.346 -0.736 1.00 0.00 N ATOM 561 CA VAL B 18 -4.890 -5.352 0.252 1.00 0.00 C ATOM 562 C VAL B 18 -6.103 -6.057 -0.352 1.00 0.00 C ATOM 563 O VAL B 18 -6.371 -7.209 -0.069 1.00 0.00 O ATOM 564 CB VAL B 18 -5.255 -3.909 0.607 1.00 0.00 C ATOM 565 CG1 VAL B 18 -6.592 -3.887 1.351 1.00 0.00 C ATOM 566 CG2 VAL B 18 -4.162 -3.324 1.502 1.00 0.00 C ATOM 0 H VAL B 18 -3.340 -4.437 -0.889 1.00 0.00 H new ATOM 0 HA VAL B 18 -4.580 -5.881 1.153 1.00 0.00 H new ATOM 0 HB VAL B 18 -5.341 -3.317 -0.304 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -6.851 -2.859 1.603 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -7.369 -4.311 0.715 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -6.510 -4.475 2.265 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -4.415 -2.295 1.760 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -4.082 -3.917 2.413 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -3.210 -3.342 0.972 1.00 0.00 H new ATOM 576 N CYS B 19 -6.835 -5.380 -1.189 1.00 0.00 N ATOM 577 CA CYS B 19 -8.024 -6.015 -1.818 1.00 0.00 C ATOM 578 C CYS B 19 -7.778 -6.126 -3.322 1.00 0.00 C ATOM 579 O CYS B 19 -7.957 -7.171 -3.913 1.00 0.00 O ATOM 580 CB CYS B 19 -9.268 -5.164 -1.545 1.00 0.00 C ATOM 581 SG CYS B 19 -10.488 -6.163 -0.654 1.00 0.00 S ATOM 0 H CYS B 19 -6.661 -4.414 -1.465 1.00 0.00 H new ATOM 0 HA CYS B 19 -8.186 -7.008 -1.400 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -9.001 -4.285 -0.958 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -9.690 -4.804 -2.483 1.00 0.00 H new ATOM 586 N GLY B 20 -7.343 -5.059 -3.939 1.00 0.00 N ATOM 587 CA GLY B 20 -7.055 -5.096 -5.403 1.00 0.00 C ATOM 588 C GLY B 20 -8.354 -5.122 -6.213 1.00 0.00 C ATOM 589 O GLY B 20 -8.772 -4.125 -6.768 1.00 0.00 O ATOM 0 H GLY B 20 -7.174 -4.159 -3.489 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -6.464 -4.225 -5.684 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -6.457 -5.976 -5.638 1.00 0.00 H new ATOM 593 N GLU B 21 -8.986 -6.260 -6.300 1.00 0.00 N ATOM 594 CA GLU B 21 -10.246 -6.360 -7.091 1.00 0.00 C ATOM 595 C GLU B 21 -11.297 -5.398 -6.534 1.00 0.00 C ATOM 596 O GLU B 21 -11.977 -4.716 -7.275 1.00 0.00 O ATOM 597 CB GLU B 21 -10.777 -7.794 -7.011 1.00 0.00 C ATOM 598 CG GLU B 21 -11.723 -8.060 -8.185 1.00 0.00 C ATOM 599 CD GLU B 21 -12.602 -9.271 -7.866 1.00 0.00 C ATOM 600 OE1 GLU B 21 -12.520 -9.761 -6.752 1.00 0.00 O ATOM 601 OE2 GLU B 21 -13.343 -9.687 -8.741 1.00 0.00 O ATOM 0 H GLU B 21 -8.684 -7.127 -5.856 1.00 0.00 H new ATOM 0 HA GLU B 21 -10.039 -6.096 -8.128 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -9.948 -8.501 -7.032 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -11.301 -7.946 -6.067 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -12.345 -7.184 -8.371 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -11.150 -8.242 -9.094 1.00 0.00 H new ATOM 608 N ARG B 22 -11.443 -5.338 -5.240 1.00 0.00 N ATOM 609 CA ARG B 22 -12.459 -4.420 -4.651 1.00 0.00 C ATOM 610 C ARG B 22 -11.873 -3.014 -4.516 1.00 0.00 C ATOM 611 O ARG B 22 -12.591 -2.034 -4.487 1.00 0.00 O ATOM 612 CB ARG B 22 -12.872 -4.932 -3.271 1.00 0.00 C ATOM 613 CG ARG B 22 -14.395 -4.857 -3.138 1.00 0.00 C ATOM 614 CD ARG B 22 -14.794 -5.051 -1.673 1.00 0.00 C ATOM 615 NE ARG B 22 -14.997 -6.503 -1.405 1.00 0.00 N ATOM 616 CZ ARG B 22 -15.056 -6.941 -0.176 1.00 0.00 C ATOM 617 NH1 ARG B 22 -14.948 -6.110 0.825 1.00 0.00 N ATOM 618 NH2 ARG B 22 -15.228 -8.214 0.051 1.00 0.00 N ATOM 0 H ARG B 22 -10.905 -5.883 -4.566 1.00 0.00 H new ATOM 0 HA ARG B 22 -13.331 -4.386 -5.305 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -12.534 -5.959 -3.136 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -12.398 -4.335 -2.492 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -14.754 -3.893 -3.498 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -14.862 -5.623 -3.757 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -14.019 -4.654 -1.018 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -15.708 -4.498 -1.457 1.00 0.00 H new ATOM 0 HE ARG B 22 -15.090 -7.156 -2.183 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -14.817 -5.114 0.649 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -14.995 -6.457 1.783 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -15.316 -8.864 -0.730 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -15.275 -8.559 1.010 1.00 0.00 H new ATOM 632 N GLY B 23 -10.576 -2.904 -4.427 1.00 0.00 N ATOM 633 CA GLY B 23 -9.957 -1.555 -4.289 1.00 0.00 C ATOM 634 C GLY B 23 -9.800 -1.222 -2.810 1.00 0.00 C ATOM 635 O GLY B 23 -9.857 -2.084 -1.958 1.00 0.00 O ATOM 0 H GLY B 23 -9.921 -3.685 -4.444 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -8.986 -1.536 -4.783 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -10.579 -0.805 -4.778 1.00 0.00 H new ATOM 639 N PHE B 24 -9.601 0.025 -2.498 1.00 0.00 N ATOM 640 CA PHE B 24 -9.440 0.419 -1.069 1.00 0.00 C ATOM 641 C PHE B 24 -9.810 1.891 -0.893 1.00 0.00 C ATOM 642 O PHE B 24 -10.087 2.593 -1.846 1.00 0.00 O ATOM 643 CB PHE B 24 -7.985 0.214 -0.634 1.00 0.00 C ATOM 644 CG PHE B 24 -7.063 0.400 -1.818 1.00 0.00 C ATOM 645 CD1 PHE B 24 -7.140 1.563 -2.593 1.00 0.00 C ATOM 646 CD2 PHE B 24 -6.127 -0.590 -2.138 1.00 0.00 C ATOM 647 CE1 PHE B 24 -6.283 1.736 -3.685 1.00 0.00 C ATOM 648 CE2 PHE B 24 -5.269 -0.417 -3.232 1.00 0.00 C ATOM 649 CZ PHE B 24 -5.348 0.747 -4.005 1.00 0.00 C ATOM 0 H PHE B 24 -9.542 0.791 -3.169 1.00 0.00 H new ATOM 0 HA PHE B 24 -10.096 -0.200 -0.457 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -7.728 0.923 0.153 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -7.858 -0.785 -0.217 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -7.862 2.328 -2.348 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.066 -1.488 -1.541 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.344 2.634 -4.281 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -4.547 -1.181 -3.479 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.687 0.881 -4.848 1.00 0.00 H new ATOM 659 N PHE B 25 -9.806 2.365 0.322 1.00 0.00 N ATOM 660 CA PHE B 25 -10.144 3.796 0.569 1.00 0.00 C ATOM 661 C PHE B 25 -8.850 4.569 0.824 1.00 0.00 C ATOM 662 O PHE B 25 -8.681 5.195 1.851 1.00 0.00 O ATOM 663 CB PHE B 25 -11.057 3.912 1.792 1.00 0.00 C ATOM 664 CG PHE B 25 -12.366 3.213 1.516 1.00 0.00 C ATOM 665 CD1 PHE B 25 -13.299 3.791 0.647 1.00 0.00 C ATOM 666 CD2 PHE B 25 -12.646 1.986 2.128 1.00 0.00 C ATOM 667 CE1 PHE B 25 -14.513 3.142 0.390 1.00 0.00 C ATOM 668 CE2 PHE B 25 -13.860 1.337 1.872 1.00 0.00 C ATOM 669 CZ PHE B 25 -14.792 1.915 1.003 1.00 0.00 C ATOM 0 H PHE B 25 -9.583 1.823 1.156 1.00 0.00 H new ATOM 0 HA PHE B 25 -10.661 4.206 -0.299 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -10.573 3.469 2.663 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -11.236 4.961 2.026 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -13.082 4.738 0.175 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -11.926 1.540 2.798 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -15.233 3.588 -0.280 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -14.077 0.391 2.345 1.00 0.00 H new ATOM 0 HZ PHE B 25 -15.728 1.414 0.805 1.00 0.00 H new ATOM 679 N TYR B 26 -7.931 4.520 -0.100 1.00 0.00 N ATOM 680 CA TYR B 26 -6.642 5.241 0.092 1.00 0.00 C ATOM 681 C TYR B 26 -6.907 6.655 0.612 1.00 0.00 C ATOM 682 O TYR B 26 -7.570 7.449 -0.026 1.00 0.00 O ATOM 683 CB TYR B 26 -5.889 5.320 -1.237 1.00 0.00 C ATOM 684 CG TYR B 26 -4.425 5.537 -0.954 1.00 0.00 C ATOM 685 CD1 TYR B 26 -4.017 6.655 -0.220 1.00 0.00 C ATOM 686 CD2 TYR B 26 -3.477 4.618 -1.412 1.00 0.00 C ATOM 687 CE1 TYR B 26 -2.663 6.856 0.055 1.00 0.00 C ATOM 688 CE2 TYR B 26 -2.122 4.817 -1.137 1.00 0.00 C ATOM 689 CZ TYR B 26 -1.713 5.937 -0.402 1.00 0.00 C ATOM 690 OH TYR B 26 -0.373 6.134 -0.133 1.00 0.00 O ATOM 0 H TYR B 26 -8.017 4.012 -0.980 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.038 4.698 0.819 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.031 4.401 -1.806 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.281 6.136 -1.845 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.750 7.364 0.135 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -3.792 3.754 -1.978 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -2.349 7.721 0.621 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -1.389 4.107 -1.491 1.00 0.00 H new ATOM 0 HH TYR B 26 -0.231 7.057 0.165 1.00 0.00 H new ATOM 700 N GLU B 27 -6.386 6.974 1.764 1.00 0.00 N ATOM 701 CA GLU B 27 -6.594 8.333 2.332 1.00 0.00 C ATOM 702 C GLU B 27 -5.877 8.430 3.681 1.00 0.00 C ATOM 703 O GLU B 27 -6.500 8.343 4.721 1.00 0.00 O ATOM 704 CB GLU B 27 -8.089 8.577 2.531 1.00 0.00 C ATOM 705 CG GLU B 27 -8.419 10.033 2.195 1.00 0.00 C ATOM 706 CD GLU B 27 -9.424 10.079 1.043 1.00 0.00 C ATOM 707 OE1 GLU B 27 -8.997 9.961 -0.094 1.00 0.00 O ATOM 708 OE2 GLU B 27 -10.604 10.233 1.317 1.00 0.00 O ATOM 0 H GLU B 27 -5.822 6.348 2.339 1.00 0.00 H new ATOM 0 HA GLU B 27 -6.192 9.082 1.649 1.00 0.00 H new ATOM 0 HB2 GLU B 27 -8.665 7.906 1.894 1.00 0.00 H new ATOM 0 HB3 GLU B 27 -8.370 8.358 3.561 1.00 0.00 H new ATOM 0 HG2 GLU B 27 -8.831 10.534 3.071 1.00 0.00 H new ATOM 0 HG3 GLU B 27 -7.510 10.568 1.920 1.00 0.00 H new ATOM 715 N PRO B 28 -4.580 8.598 3.621 1.00 0.00 N ATOM 716 CA PRO B 28 -3.718 8.705 4.817 1.00 0.00 C ATOM 717 C PRO B 28 -4.111 9.926 5.648 1.00 0.00 C ATOM 718 O PRO B 28 -3.835 11.052 5.284 1.00 0.00 O ATOM 719 CB PRO B 28 -2.285 8.853 4.298 1.00 0.00 C ATOM 720 CG PRO B 28 -2.349 8.873 2.759 1.00 0.00 C ATOM 721 CD PRO B 28 -3.819 8.703 2.355 1.00 0.00 C ATOM 0 HA PRO B 28 -3.820 7.830 5.459 1.00 0.00 H new ATOM 0 HB2 PRO B 28 -1.834 9.771 4.675 1.00 0.00 H new ATOM 0 HB3 PRO B 28 -1.664 8.027 4.645 1.00 0.00 H new ATOM 0 HG2 PRO B 28 -1.951 9.811 2.371 1.00 0.00 H new ATOM 0 HG3 PRO B 28 -1.741 8.071 2.340 1.00 0.00 H new ATOM 0 HD2 PRO B 28 -4.162 9.552 1.763 1.00 0.00 H new ATOM 0 HD3 PRO B 28 -3.955 7.811 1.743 1.00 0.00 H new ATOM 729 N LYS B 29 -4.756 9.707 6.762 1.00 0.00 N ATOM 730 CA LYS B 29 -5.172 10.854 7.625 1.00 0.00 C ATOM 731 C LYS B 29 -4.038 11.881 7.698 1.00 0.00 C ATOM 732 O LYS B 29 -4.309 13.005 8.089 1.00 0.00 O ATOM 733 CB LYS B 29 -5.511 10.377 9.050 1.00 0.00 C ATOM 734 CG LYS B 29 -4.992 8.954 9.299 1.00 0.00 C ATOM 735 CD LYS B 29 -3.506 8.868 8.943 1.00 0.00 C ATOM 736 CE LYS B 29 -2.678 8.774 10.225 1.00 0.00 C ATOM 737 NZ LYS B 29 -1.642 9.847 10.227 1.00 0.00 N ATOM 0 H LYS B 29 -5.014 8.785 7.113 1.00 0.00 H new ATOM 0 HA LYS B 29 -6.061 11.307 7.185 1.00 0.00 H new ATOM 0 HB2 LYS B 29 -5.072 11.059 9.778 1.00 0.00 H new ATOM 0 HB3 LYS B 29 -6.591 10.404 9.198 1.00 0.00 H new ATOM 0 HG2 LYS B 29 -5.140 8.682 10.344 1.00 0.00 H new ATOM 0 HG3 LYS B 29 -5.559 8.241 8.700 1.00 0.00 H new ATOM 0 HD2 LYS B 29 -3.322 7.997 8.314 1.00 0.00 H new ATOM 0 HD3 LYS B 29 -3.208 9.745 8.368 1.00 0.00 H new ATOM 0 HE2 LYS B 29 -3.325 8.876 11.097 1.00 0.00 H new ATOM 0 HE3 LYS B 29 -2.203 7.795 10.293 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 -1.078 9.784 11.099 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 -1.019 9.730 9.403 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 -2.105 10.777 10.181 1.00 0.00 H new TER 751 LYS B 29