USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 321 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 12 SER OG : rot 180:sc=-0.00303 USER MOD Set 1.2: A 15 GLN : amide:sc= -0.95 K(o=-0.95,f=-0.13) USER MOD Set 2.1: A 5 GLN : amide:sc= -4.38! C(o=-4.4!,f=-4.5!) USER MOD Set 2.2: A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 173:sc= -0.508 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.551 X(o=-0.55,f=-0.068) USER MOD Single : A 21 ASN : amide:sc= -0.882! C(o=-0.88!,f=-0.88!) USER MOD Single : B 24 ASN : amide:sc= -0.0456 X(o=-0.046,f=0) USER MOD Single : B 25 GLN : amide:sc= -1.22! K(o=-1.2!,f=0) USER MOD Single : B 26 HIS : no HE2:sc= 1.21 K(o=1.2,f=-3.6!) USER MOD Single : B 30 SER OG : rot 180:sc= 0 USER MOD Single : B 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 1.175 17.767 -11.115 1.00 0.00 N ATOM 11 CA ILE A 2 2.308 16.907 -10.674 1.00 0.00 C ATOM 12 C ILE A 2 2.218 15.541 -11.367 1.00 0.00 C ATOM 13 O ILE A 2 3.212 14.899 -11.622 1.00 0.00 O ATOM 14 CB ILE A 2 2.251 16.738 -9.143 1.00 0.00 C ATOM 15 CG1 ILE A 2 3.354 15.761 -8.678 1.00 0.00 C ATOM 16 CG2 ILE A 2 0.865 16.223 -8.717 1.00 0.00 C ATOM 17 CD1 ILE A 2 3.325 15.611 -7.162 1.00 0.00 C ATOM 0 HA ILE A 2 3.255 17.374 -10.945 1.00 0.00 H new ATOM 0 HB ILE A 2 2.420 17.707 -8.673 1.00 0.00 H new ATOM 0 HG12 ILE A 2 3.210 14.789 -9.149 1.00 0.00 H new ATOM 0 HG13 ILE A 2 4.330 16.127 -8.995 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.837 16.108 -7.633 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.101 16.937 -9.026 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.674 15.260 -9.190 1.00 0.00 H new ATOM 0 HD11 ILE A 2 4.108 14.920 -6.850 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.492 16.583 -6.697 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.354 15.223 -6.853 1.00 0.00 H new ATOM 29 N VAL A 3 1.037 15.086 -11.664 1.00 0.00 N ATOM 30 CA VAL A 3 0.892 13.758 -12.320 1.00 0.00 C ATOM 31 C VAL A 3 1.640 13.727 -13.660 1.00 0.00 C ATOM 32 O VAL A 3 2.396 12.821 -13.933 1.00 0.00 O ATOM 33 CB VAL A 3 -0.596 13.487 -12.540 1.00 0.00 C ATOM 34 CG1 VAL A 3 -0.784 12.147 -13.246 1.00 0.00 C ATOM 35 CG2 VAL A 3 -1.297 13.445 -11.180 1.00 0.00 C ATOM 0 H VAL A 3 0.162 15.577 -11.481 1.00 0.00 H new ATOM 0 HA VAL A 3 1.323 12.987 -11.681 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.022 14.277 -13.158 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.847 11.962 -13.399 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.278 12.170 -14.211 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.362 11.351 -12.633 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.360 13.252 -11.324 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.864 12.651 -10.572 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.167 14.402 -10.674 1.00 0.00 H new ATOM 45 N GLU A 4 1.430 14.691 -14.506 1.00 0.00 N ATOM 46 CA GLU A 4 2.126 14.682 -15.828 1.00 0.00 C ATOM 47 C GLU A 4 3.636 14.494 -15.653 1.00 0.00 C ATOM 48 O GLU A 4 4.216 13.548 -16.143 1.00 0.00 O ATOM 49 CB GLU A 4 1.877 16.020 -16.537 1.00 0.00 C ATOM 50 CG GLU A 4 2.776 16.140 -17.784 1.00 0.00 C ATOM 51 CD GLU A 4 2.145 17.105 -18.793 1.00 0.00 C ATOM 52 OE1 GLU A 4 1.748 18.183 -18.383 1.00 0.00 O ATOM 53 OE2 GLU A 4 2.071 16.748 -19.957 1.00 0.00 O ATOM 0 H GLU A 4 0.810 15.485 -14.345 1.00 0.00 H new ATOM 0 HA GLU A 4 1.733 13.853 -16.417 1.00 0.00 H new ATOM 0 HB2 GLU A 4 0.829 16.096 -16.827 1.00 0.00 H new ATOM 0 HB3 GLU A 4 2.079 16.845 -15.854 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.765 16.497 -17.497 1.00 0.00 H new ATOM 0 HG3 GLU A 4 2.911 15.160 -18.241 1.00 0.00 H new ATOM 60 N GLN A 5 4.284 15.409 -15.001 1.00 0.00 N ATOM 61 CA GLN A 5 5.760 15.304 -14.854 1.00 0.00 C ATOM 62 C GLN A 5 6.174 14.020 -14.119 1.00 0.00 C ATOM 63 O GLN A 5 7.167 13.408 -14.451 1.00 0.00 O ATOM 64 CB GLN A 5 6.282 16.516 -14.077 1.00 0.00 C ATOM 65 CG GLN A 5 5.937 17.807 -14.831 1.00 0.00 C ATOM 66 CD GLN A 5 4.477 18.181 -14.575 0.50 0.00 C ATOM 67 OE1 GLN A 5 3.746 18.498 -15.493 0.50 0.00 O ATOM 68 NE2 GLN A 5 4.021 18.157 -13.356 0.50 0.00 N ATOM 0 H GLN A 5 3.859 16.226 -14.563 1.00 0.00 H new ATOM 0 HA GLN A 5 6.191 15.274 -15.855 1.00 0.00 H new ATOM 0 HB2 GLN A 5 5.841 16.538 -13.080 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.361 16.438 -13.946 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.592 18.615 -14.505 1.00 0.00 H new ATOM 0 HG3 GLN A 5 6.105 17.671 -15.899 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.636 17.891 -12.587 0.50 0.00 H new ATOM 0 HE22 GLN A 5 3.049 18.404 -13.170 0.50 0.00 H new ATOM 77 N CYS A 6 5.457 13.636 -13.100 1.00 0.00 N ATOM 78 CA CYS A 6 5.842 12.417 -12.313 1.00 0.00 C ATOM 79 C CYS A 6 5.266 11.131 -12.925 1.00 0.00 C ATOM 80 O CYS A 6 5.944 10.128 -13.030 1.00 0.00 O ATOM 81 CB CYS A 6 5.314 12.593 -10.890 1.00 0.00 C ATOM 82 SG CYS A 6 5.504 14.324 -10.428 1.00 0.00 S ATOM 0 H CYS A 6 4.616 14.112 -12.772 1.00 0.00 H new ATOM 0 HA CYS A 6 6.927 12.317 -12.323 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.266 12.298 -10.834 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.863 11.953 -10.199 1.00 0.00 H new ATOM 87 N CYS A 7 4.015 11.130 -13.283 1.00 0.00 N ATOM 88 CA CYS A 7 3.403 9.887 -13.844 1.00 0.00 C ATOM 89 C CYS A 7 3.706 9.752 -15.342 1.00 0.00 C ATOM 90 O CYS A 7 4.201 8.735 -15.786 1.00 0.00 O ATOM 91 CB CYS A 7 1.892 9.933 -13.615 1.00 0.00 C ATOM 92 SG CYS A 7 1.164 8.336 -14.057 1.00 0.00 S ATOM 0 H CYS A 7 3.388 11.931 -13.214 1.00 0.00 H new ATOM 0 HA CYS A 7 3.830 9.021 -13.339 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.679 10.165 -12.572 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.447 10.726 -14.216 1.00 0.00 H new ATOM 97 N THR A 8 3.421 10.754 -16.129 1.00 0.00 N ATOM 98 CA THR A 8 3.709 10.643 -17.591 1.00 0.00 C ATOM 99 C THR A 8 5.223 10.686 -17.802 1.00 0.00 C ATOM 100 O THR A 8 5.751 10.126 -18.742 1.00 0.00 O ATOM 101 CB THR A 8 3.045 11.805 -18.339 1.00 0.00 C ATOM 102 OG1 THR A 8 1.733 12.002 -17.832 1.00 0.00 O ATOM 103 CG2 THR A 8 2.968 11.481 -19.828 1.00 0.00 C ATOM 0 H THR A 8 3.006 11.636 -15.829 1.00 0.00 H new ATOM 0 HA THR A 8 3.311 9.704 -17.976 1.00 0.00 H new ATOM 0 HB THR A 8 3.634 12.711 -18.196 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.348 12.812 -18.226 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.496 12.309 -20.357 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.974 11.327 -20.219 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.380 10.575 -19.973 1.00 0.00 H new ATOM 111 N SER A 9 5.919 11.343 -16.917 1.00 0.00 N ATOM 112 CA SER A 9 7.406 11.438 -17.015 1.00 0.00 C ATOM 113 C SER A 9 7.978 11.203 -15.621 1.00 0.00 C ATOM 114 O SER A 9 7.244 11.095 -14.666 1.00 0.00 O ATOM 115 CB SER A 9 7.798 12.833 -17.496 1.00 0.00 C ATOM 116 OG SER A 9 7.363 13.008 -18.839 1.00 0.00 O ATOM 0 H SER A 9 5.515 11.827 -16.115 1.00 0.00 H new ATOM 0 HA SER A 9 7.792 10.701 -17.719 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.348 13.591 -16.855 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.878 12.962 -17.432 1.00 0.00 H new ATOM 0 HG SER A 9 7.612 13.904 -19.149 1.00 0.00 H new ATOM 122 N ILE A 10 9.270 11.123 -15.477 1.00 0.00 N ATOM 123 CA ILE A 10 9.839 10.900 -14.113 1.00 0.00 C ATOM 124 C ILE A 10 10.029 12.253 -13.426 1.00 0.00 C ATOM 125 O ILE A 10 10.613 13.167 -13.974 1.00 0.00 O ATOM 126 CB ILE A 10 11.179 10.159 -14.210 1.00 0.00 C ATOM 127 CG1 ILE A 10 10.970 8.857 -15.013 1.00 0.00 C ATOM 128 CG2 ILE A 10 11.685 9.830 -12.794 1.00 0.00 C ATOM 129 CD1 ILE A 10 12.121 7.873 -14.764 1.00 0.00 C ATOM 0 H ILE A 10 9.952 11.201 -16.232 1.00 0.00 H new ATOM 0 HA ILE A 10 9.153 10.288 -13.528 1.00 0.00 H new ATOM 0 HB ILE A 10 11.918 10.783 -14.713 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.024 8.397 -14.728 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.905 9.087 -16.077 1.00 0.00 H new ATOM 0 HG21 ILE A 10 12.637 9.303 -12.861 1.00 0.00 H new ATOM 0 HG22 ILE A 10 11.820 10.754 -12.232 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.957 9.199 -12.285 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.953 6.963 -15.340 1.00 0.00 H new ATOM 0 HD12 ILE A 10 13.062 8.328 -15.072 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.167 7.628 -13.703 1.00 0.00 H new ATOM 141 N CYS A 11 9.527 12.387 -12.227 1.00 0.00 N ATOM 142 CA CYS A 11 9.659 13.678 -11.488 1.00 0.00 C ATOM 143 C CYS A 11 10.924 13.664 -10.637 1.00 0.00 C ATOM 144 O CYS A 11 11.726 12.752 -10.682 1.00 0.00 O ATOM 145 CB CYS A 11 8.442 13.861 -10.561 1.00 0.00 C ATOM 146 SG CYS A 11 7.192 14.875 -11.374 1.00 0.00 S ATOM 0 H CYS A 11 9.028 11.653 -11.724 1.00 0.00 H new ATOM 0 HA CYS A 11 9.712 14.495 -12.208 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.022 12.889 -10.303 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.753 14.331 -9.628 1.00 0.00 H new ATOM 151 N SER A 12 11.074 14.679 -9.839 1.00 0.00 N ATOM 152 CA SER A 12 12.239 14.786 -8.931 1.00 0.00 C ATOM 153 C SER A 12 11.721 15.271 -7.576 1.00 0.00 C ATOM 154 O SER A 12 10.728 15.960 -7.488 1.00 0.00 O ATOM 155 CB SER A 12 13.252 15.788 -9.524 1.00 0.00 C ATOM 156 OG SER A 12 12.704 16.358 -10.705 1.00 0.00 O ATOM 0 H SER A 12 10.419 15.458 -9.779 1.00 0.00 H new ATOM 0 HA SER A 12 12.742 13.827 -8.811 1.00 0.00 H new ATOM 0 HB2 SER A 12 13.477 16.570 -8.798 1.00 0.00 H new ATOM 0 HB3 SER A 12 14.191 15.284 -9.751 1.00 0.00 H new ATOM 0 HG SER A 12 13.342 16.997 -11.086 1.00 0.00 H new ATOM 162 N LEU A 13 12.389 14.915 -6.529 1.00 0.00 N ATOM 163 CA LEU A 13 11.970 15.345 -5.168 1.00 0.00 C ATOM 164 C LEU A 13 11.555 16.810 -5.201 1.00 0.00 C ATOM 165 O LEU A 13 10.439 17.172 -4.902 1.00 0.00 O ATOM 166 CB LEU A 13 13.187 15.201 -4.256 1.00 0.00 C ATOM 167 CG LEU A 13 12.944 15.890 -2.911 1.00 0.00 C ATOM 168 CD1 LEU A 13 11.589 15.463 -2.352 1.00 0.00 C ATOM 169 CD2 LEU A 13 14.041 15.481 -1.939 1.00 0.00 C ATOM 0 H LEU A 13 13.226 14.332 -6.553 1.00 0.00 H new ATOM 0 HA LEU A 13 11.132 14.744 -4.815 1.00 0.00 H new ATOM 0 HB2 LEU A 13 13.403 14.145 -4.095 1.00 0.00 H new ATOM 0 HB3 LEU A 13 14.062 15.635 -4.739 1.00 0.00 H new ATOM 0 HG LEU A 13 12.953 16.971 -3.048 1.00 0.00 H new ATOM 0 HD11 LEU A 13 11.419 15.955 -1.394 1.00 0.00 H new ATOM 0 HD12 LEU A 13 10.802 15.746 -3.050 1.00 0.00 H new ATOM 0 HD13 LEU A 13 11.578 14.382 -2.211 1.00 0.00 H new ATOM 0 HD21 LEU A 13 13.875 15.968 -0.978 1.00 0.00 H new ATOM 0 HD22 LEU A 13 14.024 14.399 -1.806 1.00 0.00 H new ATOM 0 HD23 LEU A 13 15.010 15.783 -2.336 1.00 0.00 H new ATOM 181 N TYR A 14 12.474 17.634 -5.566 1.00 0.00 N ATOM 182 CA TYR A 14 12.215 19.100 -5.643 1.00 0.00 C ATOM 183 C TYR A 14 10.899 19.328 -6.368 1.00 0.00 C ATOM 184 O TYR A 14 10.058 20.091 -5.935 1.00 0.00 O ATOM 185 CB TYR A 14 13.364 19.759 -6.398 1.00 0.00 C ATOM 186 CG TYR A 14 14.643 19.058 -6.009 1.00 0.00 C ATOM 187 CD1 TYR A 14 15.161 19.193 -4.716 1.00 0.00 C ATOM 188 CD2 TYR A 14 15.295 18.262 -6.940 1.00 0.00 C ATOM 189 CE1 TYR A 14 16.341 18.526 -4.364 1.00 0.00 C ATOM 190 CE2 TYR A 14 16.470 17.595 -6.597 1.00 0.00 C ATOM 191 CZ TYR A 14 16.997 17.725 -5.307 1.00 0.00 C ATOM 192 OH TYR A 14 18.160 17.065 -4.966 1.00 0.00 O ATOM 0 H TYR A 14 13.421 17.357 -5.823 1.00 0.00 H new ATOM 0 HA TYR A 14 12.148 19.535 -4.646 1.00 0.00 H new ATOM 0 HB2 TYR A 14 13.203 19.688 -7.474 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.422 20.820 -6.153 1.00 0.00 H new ATOM 0 HD1 TYR A 14 14.652 19.810 -3.991 1.00 0.00 H new ATOM 0 HD2 TYR A 14 14.890 18.159 -7.936 1.00 0.00 H new ATOM 0 HE1 TYR A 14 16.744 18.629 -3.367 1.00 0.00 H new ATOM 0 HE2 TYR A 14 16.974 16.978 -7.327 1.00 0.00 H new ATOM 0 HH TYR A 14 18.484 16.553 -5.736 1.00 0.00 H new ATOM 202 N GLN A 15 10.701 18.642 -7.451 1.00 0.00 N ATOM 203 CA GLN A 15 9.416 18.796 -8.175 1.00 0.00 C ATOM 204 C GLN A 15 8.316 18.288 -7.256 1.00 0.00 C ATOM 205 O GLN A 15 7.221 18.801 -7.248 1.00 0.00 O ATOM 206 CB GLN A 15 9.434 17.995 -9.480 1.00 0.00 C ATOM 207 CG GLN A 15 10.332 18.694 -10.501 1.00 0.00 C ATOM 208 CD GLN A 15 10.116 18.066 -11.864 1.00 0.00 C ATOM 209 OE1 GLN A 15 11.052 17.660 -12.524 1.00 0.00 O ATOM 210 NE2 GLN A 15 8.906 17.969 -12.314 1.00 0.00 N ATOM 0 H GLN A 15 11.365 17.987 -7.864 1.00 0.00 H new ATOM 0 HA GLN A 15 9.248 19.841 -8.436 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.798 16.985 -9.293 1.00 0.00 H new ATOM 0 HB3 GLN A 15 8.422 17.902 -9.875 1.00 0.00 H new ATOM 0 HG2 GLN A 15 10.102 19.759 -10.537 1.00 0.00 H new ATOM 0 HG3 GLN A 15 11.378 18.603 -10.207 1.00 0.00 H new ATOM 0 HE21 GLN A 15 8.125 18.312 -11.755 1.00 0.00 H new ATOM 0 HE22 GLN A 15 8.734 17.550 -13.228 1.00 0.00 H new ATOM 219 N LEU A 16 8.606 17.305 -6.444 1.00 0.00 N ATOM 220 CA LEU A 16 7.555 16.809 -5.509 1.00 0.00 C ATOM 221 C LEU A 16 7.380 17.836 -4.400 1.00 0.00 C ATOM 222 O LEU A 16 6.298 18.048 -3.890 1.00 0.00 O ATOM 223 CB LEU A 16 7.966 15.455 -4.888 1.00 0.00 C ATOM 224 CG LEU A 16 7.194 14.301 -5.533 1.00 0.00 C ATOM 225 CD1 LEU A 16 7.614 14.162 -6.987 1.00 0.00 C ATOM 226 CD2 LEU A 16 7.496 13.001 -4.781 1.00 0.00 C ATOM 0 H LEU A 16 9.508 16.832 -6.388 1.00 0.00 H new ATOM 0 HA LEU A 16 6.624 16.666 -6.057 1.00 0.00 H new ATOM 0 HB2 LEU A 16 9.037 15.300 -5.020 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.776 15.470 -3.815 1.00 0.00 H new ATOM 0 HG LEU A 16 6.124 14.505 -5.484 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.065 13.341 -7.447 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.395 15.088 -7.519 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.683 13.958 -7.039 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.946 12.179 -5.240 1.00 0.00 H new ATOM 0 HD22 LEU A 16 8.565 12.794 -4.828 1.00 0.00 H new ATOM 0 HD23 LEU A 16 7.192 13.104 -3.739 1.00 0.00 H new ATOM 238 N GLU A 17 8.449 18.455 -4.013 1.00 0.00 N ATOM 239 CA GLU A 17 8.377 19.445 -2.929 1.00 0.00 C ATOM 240 C GLU A 17 7.522 20.629 -3.348 1.00 0.00 C ATOM 241 O GLU A 17 6.793 21.207 -2.567 1.00 0.00 O ATOM 242 CB GLU A 17 9.776 19.952 -2.635 1.00 0.00 C ATOM 243 CG GLU A 17 10.682 18.807 -2.145 1.00 0.00 C ATOM 244 CD GLU A 17 11.785 19.360 -1.236 1.00 0.00 C ATOM 245 OE1 GLU A 17 11.450 19.933 -0.212 1.00 0.00 O ATOM 246 OE2 GLU A 17 12.944 19.202 -1.581 1.00 0.00 O ATOM 0 H GLU A 17 9.378 18.313 -4.409 1.00 0.00 H new ATOM 0 HA GLU A 17 7.939 18.973 -2.050 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.202 20.399 -3.533 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.732 20.736 -1.879 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.089 18.070 -1.603 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.126 18.294 -2.998 1.00 0.00 H new ATOM 253 N ASN A 18 7.637 20.994 -4.575 1.00 0.00 N ATOM 254 CA ASN A 18 6.872 22.155 -5.101 1.00 0.00 C ATOM 255 C ASN A 18 5.401 22.036 -4.707 1.00 0.00 C ATOM 256 O ASN A 18 4.721 23.012 -4.460 1.00 0.00 O ATOM 257 CB ASN A 18 6.982 22.135 -6.638 1.00 0.00 C ATOM 258 CG ASN A 18 8.047 23.127 -7.120 1.00 0.00 C ATOM 259 OD1 ASN A 18 7.984 24.301 -6.814 1.00 0.00 O ATOM 260 ND2 ASN A 18 9.028 22.698 -7.865 1.00 0.00 N ATOM 0 H ASN A 18 8.239 20.534 -5.258 1.00 0.00 H new ATOM 0 HA ASN A 18 7.273 23.082 -4.691 1.00 0.00 H new ATOM 0 HB2 ASN A 18 7.235 21.130 -6.976 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.018 22.387 -7.080 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.743 23.348 -8.191 1.00 0.00 H new ATOM 0 HD22 ASN A 18 9.080 21.712 -8.121 1.00 0.00 H new ATOM 267 N TYR A 19 4.909 20.847 -4.716 1.00 0.00 N ATOM 268 CA TYR A 19 3.471 20.613 -4.420 1.00 0.00 C ATOM 269 C TYR A 19 3.197 20.425 -2.928 1.00 0.00 C ATOM 270 O TYR A 19 2.082 20.158 -2.547 1.00 0.00 O ATOM 271 CB TYR A 19 3.053 19.364 -5.177 1.00 0.00 C ATOM 272 CG TYR A 19 3.540 19.485 -6.604 1.00 0.00 C ATOM 273 CD1 TYR A 19 3.051 20.503 -7.418 1.00 0.00 C ATOM 274 CD2 TYR A 19 4.482 18.589 -7.104 1.00 0.00 C ATOM 275 CE1 TYR A 19 3.502 20.632 -8.737 1.00 0.00 C ATOM 276 CE2 TYR A 19 4.940 18.712 -8.425 1.00 0.00 C ATOM 277 CZ TYR A 19 4.450 19.736 -9.240 1.00 0.00 C ATOM 278 OH TYR A 19 4.897 19.861 -10.540 1.00 0.00 O ATOM 0 H TYR A 19 5.446 20.004 -4.919 1.00 0.00 H new ATOM 0 HA TYR A 19 2.901 21.489 -4.730 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.475 18.476 -4.706 1.00 0.00 H new ATOM 0 HB3 TYR A 19 1.969 19.252 -5.154 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.320 21.197 -7.030 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.861 17.798 -6.474 1.00 0.00 H new ATOM 0 HE1 TYR A 19 3.118 21.422 -9.365 1.00 0.00 H new ATOM 0 HE2 TYR A 19 5.670 18.016 -8.811 1.00 0.00 H new ATOM 0 HH TYR A 19 5.554 19.159 -10.729 1.00 0.00 H new ATOM 288 N CYS A 20 4.163 20.552 -2.065 1.00 0.00 N ATOM 289 CA CYS A 20 3.836 20.371 -0.624 1.00 0.00 C ATOM 290 C CYS A 20 3.116 21.606 -0.094 1.00 0.00 C ATOM 291 O CYS A 20 3.677 22.406 0.627 1.00 0.00 O ATOM 292 CB CYS A 20 5.088 20.167 0.186 1.00 0.00 C ATOM 293 SG CYS A 20 6.001 18.759 -0.466 1.00 0.00 S ATOM 0 H CYS A 20 5.136 20.767 -2.283 1.00 0.00 H new ATOM 0 HA CYS A 20 3.197 19.493 -0.533 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.707 21.063 0.151 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.834 19.996 1.232 1.00 0.00 H new ATOM 298 N ASN A 21 1.878 21.753 -0.441 1.00 0.00 N ATOM 299 CA ASN A 21 1.091 22.921 0.038 1.00 0.00 C ATOM 300 C ASN A 21 1.849 24.214 -0.276 1.00 0.00 C ATOM 301 O ASN A 21 1.326 25.274 0.026 1.00 0.00 O ATOM 302 CB ASN A 21 0.872 22.792 1.550 1.00 0.00 C ATOM 303 CG ASN A 21 0.264 24.085 2.102 1.00 0.00 C ATOM 304 OD1 ASN A 21 0.885 24.774 2.887 1.00 0.00 O ATOM 305 ND2 ASN A 21 -0.931 24.444 1.723 1.00 0.00 N ATOM 306 OXT ASN A 21 2.939 24.123 -0.818 1.00 0.00 O ATOM 0 H ASN A 21 1.367 21.108 -1.044 1.00 0.00 H new ATOM 0 HA ASN A 21 0.125 22.948 -0.466 1.00 0.00 H new ATOM 0 HB2 ASN A 21 0.211 21.951 1.760 1.00 0.00 H new ATOM 0 HB3 ASN A 21 1.820 22.585 2.047 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -1.344 25.303 2.085 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -1.452 23.866 1.064 1.00 0.00 H new ATOM 314 N PHE B 22 16.678 10.683 -3.597 1.00 0.00 N ATOM 315 CA PHE B 22 15.260 10.283 -3.821 1.00 0.00 C ATOM 316 C PHE B 22 15.220 9.110 -4.808 1.00 0.00 C ATOM 317 O PHE B 22 15.971 8.162 -4.685 1.00 0.00 O ATOM 318 CB PHE B 22 14.480 11.486 -4.384 1.00 0.00 C ATOM 319 CG PHE B 22 13.006 11.358 -4.049 1.00 0.00 C ATOM 320 CD1 PHE B 22 12.584 11.473 -2.719 1.00 0.00 C ATOM 321 CD2 PHE B 22 12.064 11.125 -5.062 1.00 0.00 C ATOM 322 CE1 PHE B 22 11.227 11.354 -2.401 1.00 0.00 C ATOM 323 CE2 PHE B 22 10.705 11.007 -4.743 1.00 0.00 C ATOM 324 CZ PHE B 22 10.286 11.121 -3.412 1.00 0.00 C ATOM 0 HA PHE B 22 14.802 9.972 -2.882 1.00 0.00 H new ATOM 0 HB2 PHE B 22 14.876 12.412 -3.968 1.00 0.00 H new ATOM 0 HB3 PHE B 22 14.611 11.540 -5.465 1.00 0.00 H new ATOM 0 HD1 PHE B 22 13.307 11.654 -1.938 1.00 0.00 H new ATOM 0 HD2 PHE B 22 12.387 11.036 -6.089 1.00 0.00 H new ATOM 0 HE1 PHE B 22 10.904 11.442 -1.374 1.00 0.00 H new ATOM 0 HE2 PHE B 22 9.981 10.828 -5.524 1.00 0.00 H new ATOM 0 HZ PHE B 22 9.239 11.029 -3.165 1.00 0.00 H new ATOM 336 N VAL B 23 14.350 9.158 -5.782 1.00 0.00 N ATOM 337 CA VAL B 23 14.264 8.041 -6.768 1.00 0.00 C ATOM 338 C VAL B 23 13.853 8.587 -8.137 1.00 0.00 C ATOM 339 O VAL B 23 13.386 9.702 -8.263 1.00 0.00 O ATOM 340 CB VAL B 23 13.223 7.034 -6.290 1.00 0.00 C ATOM 341 CG1 VAL B 23 11.926 7.774 -5.998 1.00 0.00 C ATOM 342 CG2 VAL B 23 12.978 5.975 -7.372 1.00 0.00 C ATOM 0 H VAL B 23 13.694 9.924 -5.937 1.00 0.00 H new ATOM 0 HA VAL B 23 15.237 7.557 -6.854 1.00 0.00 H new ATOM 0 HB VAL B 23 13.582 6.537 -5.389 1.00 0.00 H new ATOM 0 HG11 VAL B 23 11.172 7.065 -5.655 1.00 0.00 H new ATOM 0 HG12 VAL B 23 12.100 8.522 -5.224 1.00 0.00 H new ATOM 0 HG13 VAL B 23 11.575 8.266 -6.905 1.00 0.00 H new ATOM 0 HG21 VAL B 23 12.233 5.261 -7.020 1.00 0.00 H new ATOM 0 HG22 VAL B 23 12.617 6.459 -8.280 1.00 0.00 H new ATOM 0 HG23 VAL B 23 13.910 5.451 -7.586 1.00 0.00 H new ATOM 352 N ASN B 24 14.018 7.790 -9.160 1.00 0.00 N ATOM 353 CA ASN B 24 13.641 8.208 -10.544 1.00 0.00 C ATOM 354 C ASN B 24 12.639 7.192 -11.093 1.00 0.00 C ATOM 355 O ASN B 24 12.962 6.389 -11.946 1.00 0.00 O ATOM 356 CB ASN B 24 14.896 8.218 -11.421 1.00 0.00 C ATOM 357 CG ASN B 24 15.705 9.488 -11.149 1.00 0.00 C ATOM 358 OD1 ASN B 24 16.816 9.421 -10.660 1.00 0.00 O ATOM 359 ND2 ASN B 24 15.193 10.650 -11.446 1.00 0.00 N ATOM 0 H ASN B 24 14.406 6.849 -9.094 1.00 0.00 H new ATOM 0 HA ASN B 24 13.198 9.204 -10.538 1.00 0.00 H new ATOM 0 HB2 ASN B 24 15.503 7.337 -11.214 1.00 0.00 H new ATOM 0 HB3 ASN B 24 14.616 8.172 -12.473 1.00 0.00 H new ATOM 0 HD21 ASN B 24 15.725 11.502 -11.268 1.00 0.00 H new ATOM 0 HD22 ASN B 24 14.261 10.707 -11.856 1.00 0.00 H new ATOM 366 N GLN B 25 11.430 7.207 -10.586 1.00 0.00 N ATOM 367 CA GLN B 25 10.388 6.232 -11.040 1.00 0.00 C ATOM 368 C GLN B 25 9.178 6.981 -11.607 1.00 0.00 C ATOM 369 O GLN B 25 9.050 8.182 -11.477 1.00 0.00 O ATOM 370 CB GLN B 25 9.940 5.402 -9.817 1.00 0.00 C ATOM 371 CG GLN B 25 10.795 4.135 -9.689 1.00 0.00 C ATOM 372 CD GLN B 25 10.267 3.278 -8.536 1.00 0.00 C ATOM 373 OE1 GLN B 25 10.788 2.214 -8.267 1.00 0.00 O ATOM 374 NE2 GLN B 25 9.248 3.700 -7.839 1.00 0.00 N ATOM 0 H GLN B 25 11.117 7.861 -9.868 1.00 0.00 H new ATOM 0 HA GLN B 25 10.799 5.587 -11.816 1.00 0.00 H new ATOM 0 HB2 GLN B 25 10.028 6.001 -8.911 1.00 0.00 H new ATOM 0 HB3 GLN B 25 8.889 5.131 -9.919 1.00 0.00 H new ATOM 0 HG2 GLN B 25 10.767 3.569 -10.620 1.00 0.00 H new ATOM 0 HG3 GLN B 25 11.836 4.403 -9.510 1.00 0.00 H new ATOM 0 HE21 GLN B 25 8.811 4.593 -8.065 1.00 0.00 H new ATOM 0 HE22 GLN B 25 8.889 3.137 -7.068 1.00 0.00 H new ATOM 383 N HIS B 26 8.274 6.255 -12.210 1.00 0.00 N ATOM 384 CA HIS B 26 7.039 6.877 -12.765 1.00 0.00 C ATOM 385 C HIS B 26 5.979 6.833 -11.667 1.00 0.00 C ATOM 386 O HIS B 26 5.278 5.855 -11.504 1.00 0.00 O ATOM 387 CB HIS B 26 6.563 6.073 -13.986 1.00 0.00 C ATOM 388 CG HIS B 26 7.269 6.554 -15.226 1.00 0.00 C ATOM 389 ND1 HIS B 26 6.710 7.501 -16.072 1.00 0.00 N ATOM 390 CD2 HIS B 26 8.486 6.230 -15.775 1.00 0.00 C ATOM 391 CE1 HIS B 26 7.580 7.713 -17.076 1.00 0.00 C ATOM 392 NE2 HIS B 26 8.674 6.964 -16.940 1.00 0.00 N ATOM 0 H HIS B 26 8.341 5.246 -12.342 1.00 0.00 H new ATOM 0 HA HIS B 26 7.224 7.904 -13.080 1.00 0.00 H new ATOM 0 HB2 HIS B 26 6.761 5.012 -13.833 1.00 0.00 H new ATOM 0 HB3 HIS B 26 5.485 6.182 -14.106 1.00 0.00 H new ATOM 0 HD1 HIS B 26 5.804 7.954 -15.954 1.00 0.00 H new ATOM 0 HD2 HIS B 26 9.186 5.517 -15.366 1.00 0.00 H new ATOM 0 HE1 HIS B 26 7.413 8.403 -17.890 1.00 0.00 H new ATOM 400 N LEU B 27 5.881 7.873 -10.892 1.00 0.00 N ATOM 401 CA LEU B 27 4.896 7.882 -9.777 1.00 0.00 C ATOM 402 C LEU B 27 3.518 8.302 -10.282 1.00 0.00 C ATOM 403 O LEU B 27 3.393 9.202 -11.083 1.00 0.00 O ATOM 404 CB LEU B 27 5.342 8.873 -8.701 1.00 0.00 C ATOM 405 CG LEU B 27 6.840 8.727 -8.395 1.00 0.00 C ATOM 406 CD1 LEU B 27 7.311 9.941 -7.592 1.00 0.00 C ATOM 407 CD2 LEU B 27 7.071 7.461 -7.567 1.00 0.00 C ATOM 0 H LEU B 27 6.442 8.720 -10.982 1.00 0.00 H new ATOM 0 HA LEU B 27 4.840 6.875 -9.363 1.00 0.00 H new ATOM 0 HB2 LEU B 27 5.134 9.890 -9.032 1.00 0.00 H new ATOM 0 HB3 LEU B 27 4.765 8.709 -7.791 1.00 0.00 H new ATOM 0 HG LEU B 27 7.397 8.661 -9.330 1.00 0.00 H new ATOM 0 HD11 LEU B 27 8.374 9.842 -7.372 1.00 0.00 H new ATOM 0 HD12 LEU B 27 7.143 10.848 -8.172 1.00 0.00 H new ATOM 0 HD13 LEU B 27 6.751 9.999 -6.658 1.00 0.00 H new ATOM 0 HD21 LEU B 27 8.134 7.357 -7.350 1.00 0.00 H new ATOM 0 HD22 LEU B 27 6.515 7.531 -6.632 1.00 0.00 H new ATOM 0 HD23 LEU B 27 6.729 6.592 -8.128 1.00 0.00 H new ATOM 419 N CYS B 28 2.476 7.673 -9.798 1.00 0.00 N ATOM 420 CA CYS B 28 1.102 8.054 -10.243 1.00 0.00 C ATOM 421 C CYS B 28 0.132 7.973 -9.066 1.00 0.00 C ATOM 422 O CYS B 28 -0.015 6.946 -8.432 1.00 0.00 O ATOM 423 CB CYS B 28 0.642 7.101 -11.347 1.00 0.00 C ATOM 424 SG CYS B 28 1.882 7.062 -12.664 1.00 0.00 S ATOM 0 H CYS B 28 2.518 6.915 -9.117 1.00 0.00 H new ATOM 0 HA CYS B 28 1.120 9.075 -10.623 1.00 0.00 H new ATOM 0 HB2 CYS B 28 0.496 6.100 -10.941 1.00 0.00 H new ATOM 0 HB3 CYS B 28 -0.318 7.426 -11.747 1.00 0.00 H new ATOM 429 N GLY B 29 -0.545 9.055 -8.795 1.00 0.00 N ATOM 430 CA GLY B 29 -1.538 9.086 -7.684 1.00 0.00 C ATOM 431 C GLY B 29 -1.044 8.300 -6.467 1.00 0.00 C ATOM 432 O GLY B 29 -0.179 8.737 -5.746 1.00 0.00 O ATOM 0 H GLY B 29 -0.450 9.933 -9.305 1.00 0.00 H new ATOM 0 HA2 GLY B 29 -1.732 10.119 -7.397 1.00 0.00 H new ATOM 0 HA3 GLY B 29 -2.484 8.668 -8.029 1.00 0.00 H new ATOM 436 N SER B 30 -1.619 7.152 -6.222 1.00 0.00 N ATOM 437 CA SER B 30 -1.223 6.333 -5.034 1.00 0.00 C ATOM 438 C SER B 30 0.291 6.391 -4.794 1.00 0.00 C ATOM 439 O SER B 30 0.742 6.823 -3.752 1.00 0.00 O ATOM 440 CB SER B 30 -1.644 4.881 -5.259 1.00 0.00 C ATOM 441 OG SER B 30 -3.062 4.813 -5.347 1.00 0.00 O ATOM 0 H SER B 30 -2.353 6.741 -6.799 1.00 0.00 H new ATOM 0 HA SER B 30 -1.723 6.741 -4.156 1.00 0.00 H new ATOM 0 HB2 SER B 30 -1.192 4.496 -6.173 1.00 0.00 H new ATOM 0 HB3 SER B 30 -1.288 4.256 -4.440 1.00 0.00 H new ATOM 0 HG SER B 30 -3.336 3.884 -5.493 1.00 0.00 H new ATOM 447 N ASP B 31 1.077 5.957 -5.736 1.00 0.00 N ATOM 448 CA ASP B 31 2.552 5.988 -5.539 1.00 0.00 C ATOM 449 C ASP B 31 3.023 7.439 -5.406 1.00 0.00 C ATOM 450 O ASP B 31 3.805 7.772 -4.542 1.00 0.00 O ATOM 451 CB ASP B 31 3.236 5.331 -6.742 1.00 0.00 C ATOM 452 CG ASP B 31 2.443 4.094 -7.166 1.00 0.00 C ATOM 453 OD1 ASP B 31 2.035 3.347 -6.292 1.00 0.00 O ATOM 454 OD2 ASP B 31 2.255 3.915 -8.358 1.00 0.00 O ATOM 0 H ASP B 31 0.764 5.583 -6.632 1.00 0.00 H new ATOM 0 HA ASP B 31 2.811 5.444 -4.631 1.00 0.00 H new ATOM 0 HB2 ASP B 31 3.298 6.038 -7.569 1.00 0.00 H new ATOM 0 HB3 ASP B 31 4.258 5.051 -6.485 1.00 0.00 H new ATOM 459 N LEU B 32 2.546 8.296 -6.263 1.00 0.00 N ATOM 460 CA LEU B 32 2.949 9.733 -6.219 1.00 0.00 C ATOM 461 C LEU B 32 2.461 10.359 -4.930 1.00 0.00 C ATOM 462 O LEU B 32 3.240 10.774 -4.103 1.00 0.00 O ATOM 463 CB LEU B 32 2.319 10.420 -7.427 1.00 0.00 C ATOM 464 CG LEU B 32 2.457 11.942 -7.350 1.00 0.00 C ATOM 465 CD1 LEU B 32 3.946 12.336 -7.175 1.00 0.00 C ATOM 466 CD2 LEU B 32 1.870 12.535 -8.649 1.00 0.00 C ATOM 0 H LEU B 32 1.885 8.061 -7.003 1.00 0.00 H new ATOM 0 HA LEU B 32 4.033 9.839 -6.252 1.00 0.00 H new ATOM 0 HB2 LEU B 32 2.793 10.058 -8.339 1.00 0.00 H new ATOM 0 HB3 LEU B 32 1.264 10.153 -7.488 1.00 0.00 H new ATOM 0 HG LEU B 32 1.916 12.336 -6.490 1.00 0.00 H new ATOM 0 HD11 LEU B 32 4.031 13.421 -7.122 1.00 0.00 H new ATOM 0 HD12 LEU B 32 4.333 11.896 -6.256 1.00 0.00 H new ATOM 0 HD13 LEU B 32 4.522 11.968 -8.024 1.00 0.00 H new ATOM 0 HD21 LEU B 32 1.954 13.621 -8.624 1.00 0.00 H new ATOM 0 HD22 LEU B 32 2.420 12.148 -9.507 1.00 0.00 H new ATOM 0 HD23 LEU B 32 0.820 12.254 -8.735 1.00 0.00 H new ATOM 478 N VAL B 33 1.181 10.420 -4.750 1.00 0.00 N ATOM 479 CA VAL B 33 0.617 10.992 -3.501 1.00 0.00 C ATOM 480 C VAL B 33 1.457 10.514 -2.324 1.00 0.00 C ATOM 481 O VAL B 33 2.016 11.290 -1.576 1.00 0.00 O ATOM 482 CB VAL B 33 -0.806 10.467 -3.327 1.00 0.00 C ATOM 483 CG1 VAL B 33 -1.301 10.761 -1.904 1.00 0.00 C ATOM 484 CG2 VAL B 33 -1.711 11.131 -4.360 1.00 0.00 C ATOM 0 H VAL B 33 0.488 10.094 -5.423 1.00 0.00 H new ATOM 0 HA VAL B 33 0.618 12.081 -3.549 1.00 0.00 H new ATOM 0 HB VAL B 33 -0.824 9.388 -3.478 1.00 0.00 H new ATOM 0 HG11 VAL B 33 -2.317 10.384 -1.787 1.00 0.00 H new ATOM 0 HG12 VAL B 33 -0.647 10.271 -1.183 1.00 0.00 H new ATOM 0 HG13 VAL B 33 -1.291 11.837 -1.730 1.00 0.00 H new ATOM 0 HG21 VAL B 33 -2.730 10.761 -4.243 1.00 0.00 H new ATOM 0 HG22 VAL B 33 -1.698 12.211 -4.214 1.00 0.00 H new ATOM 0 HG23 VAL B 33 -1.353 10.896 -5.362 1.00 0.00 H new ATOM 494 N GLU B 34 1.564 9.228 -2.185 1.00 0.00 N ATOM 495 CA GLU B 34 2.391 8.676 -1.084 1.00 0.00 C ATOM 496 C GLU B 34 3.778 9.305 -1.198 1.00 0.00 C ATOM 497 O GLU B 34 4.387 9.686 -0.219 1.00 0.00 O ATOM 498 CB GLU B 34 2.491 7.155 -1.218 1.00 0.00 C ATOM 499 CG GLU B 34 1.217 6.512 -0.668 1.00 0.00 C ATOM 500 CD GLU B 34 1.199 6.638 0.856 1.00 0.00 C ATOM 501 OE1 GLU B 34 1.950 5.922 1.499 1.00 0.00 O ATOM 502 OE2 GLU B 34 0.436 7.448 1.355 1.00 0.00 O ATOM 0 H GLU B 34 1.116 8.535 -2.785 1.00 0.00 H new ATOM 0 HA GLU B 34 1.945 8.901 -0.115 1.00 0.00 H new ATOM 0 HB2 GLU B 34 2.629 6.879 -2.264 1.00 0.00 H new ATOM 0 HB3 GLU B 34 3.361 6.787 -0.674 1.00 0.00 H new ATOM 0 HG2 GLU B 34 0.339 6.997 -1.094 1.00 0.00 H new ATOM 0 HG3 GLU B 34 1.173 5.462 -0.957 1.00 0.00 H new ATOM 509 N ALA B 35 4.258 9.454 -2.406 1.00 0.00 N ATOM 510 CA ALA B 35 5.579 10.102 -2.603 1.00 0.00 C ATOM 511 C ALA B 35 5.492 11.505 -2.022 1.00 0.00 C ATOM 512 O ALA B 35 6.425 11.996 -1.435 1.00 0.00 O ATOM 513 CB ALA B 35 5.927 10.170 -4.105 1.00 0.00 C ATOM 0 H ALA B 35 3.789 9.154 -3.261 1.00 0.00 H new ATOM 0 HA ALA B 35 6.361 9.528 -2.106 1.00 0.00 H new ATOM 0 HB1 ALA B 35 6.898 10.648 -4.232 1.00 0.00 H new ATOM 0 HB2 ALA B 35 5.962 9.161 -4.516 1.00 0.00 H new ATOM 0 HB3 ALA B 35 5.167 10.749 -4.629 1.00 0.00 H new ATOM 519 N LEU B 36 4.371 12.163 -2.154 1.00 0.00 N ATOM 520 CA LEU B 36 4.275 13.519 -1.575 1.00 0.00 C ATOM 521 C LEU B 36 4.152 13.400 -0.060 1.00 0.00 C ATOM 522 O LEU B 36 4.964 13.921 0.676 1.00 0.00 O ATOM 523 CB LEU B 36 3.070 14.234 -2.143 1.00 0.00 C ATOM 524 CG LEU B 36 3.344 14.609 -3.611 1.00 0.00 C ATOM 525 CD1 LEU B 36 2.007 14.945 -4.298 1.00 0.00 C ATOM 526 CD2 LEU B 36 4.332 15.810 -3.688 1.00 0.00 C ATOM 0 H LEU B 36 3.536 11.822 -2.630 1.00 0.00 H new ATOM 0 HA LEU B 36 5.168 14.093 -1.823 1.00 0.00 H new ATOM 0 HB2 LEU B 36 2.190 13.595 -2.078 1.00 0.00 H new ATOM 0 HB3 LEU B 36 2.857 15.130 -1.561 1.00 0.00 H new ATOM 0 HG LEU B 36 3.808 13.768 -4.127 1.00 0.00 H new ATOM 0 HD11 LEU B 36 2.190 15.212 -5.339 1.00 0.00 H new ATOM 0 HD12 LEU B 36 1.348 14.077 -4.256 1.00 0.00 H new ATOM 0 HD13 LEU B 36 1.535 15.784 -3.786 1.00 0.00 H new ATOM 0 HD21 LEU B 36 4.516 16.063 -4.732 1.00 0.00 H new ATOM 0 HD22 LEU B 36 3.900 16.670 -3.177 1.00 0.00 H new ATOM 0 HD23 LEU B 36 5.273 15.538 -3.209 1.00 0.00 H new ATOM 538 N TYR B 37 3.159 12.691 0.415 1.00 0.00 N ATOM 539 CA TYR B 37 3.007 12.510 1.887 1.00 0.00 C ATOM 540 C TYR B 37 4.369 12.137 2.468 1.00 0.00 C ATOM 541 O TYR B 37 4.703 12.463 3.587 1.00 0.00 O ATOM 542 CB TYR B 37 2.016 11.384 2.157 1.00 0.00 C ATOM 543 CG TYR B 37 1.865 11.231 3.643 1.00 0.00 C ATOM 544 CD1 TYR B 37 2.795 10.480 4.365 1.00 0.00 C ATOM 545 CD2 TYR B 37 0.803 11.854 4.298 1.00 0.00 C ATOM 546 CE1 TYR B 37 2.660 10.348 5.751 1.00 0.00 C ATOM 547 CE2 TYR B 37 0.666 11.726 5.682 1.00 0.00 C ATOM 548 CZ TYR B 37 1.594 10.972 6.412 1.00 0.00 C ATOM 549 OH TYR B 37 1.459 10.845 7.779 1.00 0.00 O ATOM 0 H TYR B 37 2.449 12.231 -0.154 1.00 0.00 H new ATOM 0 HA TYR B 37 2.641 13.429 2.345 1.00 0.00 H new ATOM 0 HB2 TYR B 37 1.053 11.609 1.699 1.00 0.00 H new ATOM 0 HB3 TYR B 37 2.370 10.453 1.714 1.00 0.00 H new ATOM 0 HD1 TYR B 37 3.617 10.002 3.854 1.00 0.00 H new ATOM 0 HD2 TYR B 37 0.087 12.435 3.735 1.00 0.00 H new ATOM 0 HE1 TYR B 37 3.377 9.766 6.311 1.00 0.00 H new ATOM 0 HE2 TYR B 37 -0.156 12.209 6.190 1.00 0.00 H new ATOM 0 HH TYR B 37 0.668 11.341 8.077 1.00 0.00 H new ATOM 559 N LEU B 38 5.162 11.470 1.685 1.00 0.00 N ATOM 560 CA LEU B 38 6.516 11.078 2.126 1.00 0.00 C ATOM 561 C LEU B 38 7.409 12.316 2.071 1.00 0.00 C ATOM 562 O LEU B 38 8.132 12.627 2.996 1.00 0.00 O ATOM 563 CB LEU B 38 7.022 10.008 1.155 1.00 0.00 C ATOM 564 CG LEU B 38 8.448 9.562 1.529 1.00 0.00 C ATOM 565 CD1 LEU B 38 8.698 8.145 0.991 1.00 0.00 C ATOM 566 CD2 LEU B 38 9.503 10.532 0.944 1.00 0.00 C ATOM 0 H LEU B 38 4.920 11.176 0.739 1.00 0.00 H new ATOM 0 HA LEU B 38 6.518 10.683 3.142 1.00 0.00 H new ATOM 0 HB2 LEU B 38 6.351 9.149 1.171 1.00 0.00 H new ATOM 0 HB3 LEU B 38 7.013 10.400 0.138 1.00 0.00 H new ATOM 0 HG LEU B 38 8.539 9.569 2.615 1.00 0.00 H new ATOM 0 HD11 LEU B 38 9.707 7.828 1.255 1.00 0.00 H new ATOM 0 HD12 LEU B 38 7.975 7.457 1.429 1.00 0.00 H new ATOM 0 HD13 LEU B 38 8.589 8.143 -0.094 1.00 0.00 H new ATOM 0 HD21 LEU B 38 10.501 10.195 1.222 1.00 0.00 H new ATOM 0 HD22 LEU B 38 9.416 10.552 -0.142 1.00 0.00 H new ATOM 0 HD23 LEU B 38 9.335 11.534 1.339 1.00 0.00 H new ATOM 578 N VAL B 39 7.346 13.024 0.980 1.00 0.00 N ATOM 579 CA VAL B 39 8.165 14.259 0.812 1.00 0.00 C ATOM 580 C VAL B 39 7.579 15.389 1.672 1.00 0.00 C ATOM 581 O VAL B 39 8.233 15.941 2.534 1.00 0.00 O ATOM 582 CB VAL B 39 8.116 14.667 -0.673 1.00 0.00 C ATOM 583 CG1 VAL B 39 8.587 16.107 -0.863 1.00 0.00 C ATOM 584 CG2 VAL B 39 8.999 13.730 -1.498 1.00 0.00 C ATOM 0 H VAL B 39 6.752 12.796 0.183 1.00 0.00 H new ATOM 0 HA VAL B 39 9.193 14.075 1.123 1.00 0.00 H new ATOM 0 HB VAL B 39 7.082 14.593 -1.011 1.00 0.00 H new ATOM 0 HG11 VAL B 39 8.542 16.368 -1.920 1.00 0.00 H new ATOM 0 HG12 VAL B 39 7.942 16.778 -0.296 1.00 0.00 H new ATOM 0 HG13 VAL B 39 9.613 16.204 -0.509 1.00 0.00 H new ATOM 0 HG21 VAL B 39 8.960 14.023 -2.547 1.00 0.00 H new ATOM 0 HG22 VAL B 39 10.027 13.792 -1.142 1.00 0.00 H new ATOM 0 HG23 VAL B 39 8.640 12.706 -1.394 1.00 0.00 H new ATOM 594 N CYS B 40 6.361 15.752 1.399 1.00 0.00 N ATOM 595 CA CYS B 40 5.702 16.869 2.133 1.00 0.00 C ATOM 596 C CYS B 40 5.435 16.515 3.598 1.00 0.00 C ATOM 597 O CYS B 40 5.720 17.286 4.491 1.00 0.00 O ATOM 598 CB CYS B 40 4.376 17.122 1.439 1.00 0.00 C ATOM 599 SG CYS B 40 4.686 17.242 -0.335 1.00 0.00 S ATOM 0 H CYS B 40 5.780 15.314 0.684 1.00 0.00 H new ATOM 0 HA CYS B 40 6.353 17.743 2.125 1.00 0.00 H new ATOM 0 HB2 CYS B 40 3.676 16.313 1.649 1.00 0.00 H new ATOM 0 HB3 CYS B 40 3.922 18.041 1.809 1.00 0.00 H new ATOM 604 N GLY B 41 4.890 15.365 3.858 1.00 0.00 N ATOM 605 CA GLY B 41 4.606 14.982 5.270 1.00 0.00 C ATOM 606 C GLY B 41 3.537 15.898 5.875 1.00 0.00 C ATOM 607 O GLY B 41 2.404 15.921 5.438 1.00 0.00 O ATOM 0 H GLY B 41 4.628 14.672 3.157 1.00 0.00 H new ATOM 0 HA2 GLY B 41 4.270 13.946 5.310 1.00 0.00 H new ATOM 0 HA3 GLY B 41 5.521 15.043 5.860 1.00 0.00 H new ATOM 611 N GLU B 42 3.885 16.626 6.900 1.00 0.00 N ATOM 612 CA GLU B 42 2.891 17.516 7.570 1.00 0.00 C ATOM 613 C GLU B 42 2.440 18.649 6.642 1.00 0.00 C ATOM 614 O GLU B 42 1.285 19.026 6.637 1.00 0.00 O ATOM 615 CB GLU B 42 3.526 18.115 8.829 1.00 0.00 C ATOM 616 CG GLU B 42 2.570 19.135 9.455 1.00 0.00 C ATOM 617 CD GLU B 42 3.017 19.446 10.885 1.00 0.00 C ATOM 618 OE1 GLU B 42 4.209 19.604 11.091 1.00 0.00 O ATOM 619 OE2 GLU B 42 2.159 19.521 11.749 1.00 0.00 O ATOM 0 H GLU B 42 4.821 16.644 7.306 1.00 0.00 H new ATOM 0 HA GLU B 42 2.015 16.921 7.829 1.00 0.00 H new ATOM 0 HB2 GLU B 42 3.750 17.325 9.546 1.00 0.00 H new ATOM 0 HB3 GLU B 42 4.472 18.595 8.578 1.00 0.00 H new ATOM 0 HG2 GLU B 42 2.556 20.049 8.861 1.00 0.00 H new ATOM 0 HG3 GLU B 42 1.553 18.742 9.458 1.00 0.00 H new ATOM 626 N ARG B 43 3.329 19.217 5.881 1.00 0.00 N ATOM 627 CA ARG B 43 2.919 20.342 4.994 1.00 0.00 C ATOM 628 C ARG B 43 1.716 19.940 4.137 1.00 0.00 C ATOM 629 O ARG B 43 1.072 20.779 3.545 1.00 0.00 O ATOM 630 CB ARG B 43 4.080 20.748 4.072 1.00 0.00 C ATOM 631 CG ARG B 43 5.406 20.622 4.810 1.00 0.00 C ATOM 632 CD ARG B 43 6.531 21.279 3.984 1.00 0.00 C ATOM 633 NE ARG B 43 7.396 20.211 3.410 1.00 0.00 N ATOM 634 CZ ARG B 43 8.299 20.509 2.517 1.00 0.00 C ATOM 635 NH1 ARG B 43 8.465 21.749 2.145 1.00 0.00 N ATOM 636 NH2 ARG B 43 9.036 19.567 1.995 1.00 0.00 N ATOM 0 H ARG B 43 4.314 18.956 5.833 1.00 0.00 H new ATOM 0 HA ARG B 43 2.645 21.186 5.627 1.00 0.00 H new ATOM 0 HB2 ARG B 43 4.088 20.115 3.185 1.00 0.00 H new ATOM 0 HB3 ARG B 43 3.941 21.774 3.731 1.00 0.00 H new ATOM 0 HG2 ARG B 43 5.335 21.099 5.788 1.00 0.00 H new ATOM 0 HG3 ARG B 43 5.637 19.571 4.984 1.00 0.00 H new ATOM 0 HD2 ARG B 43 6.106 21.889 3.187 1.00 0.00 H new ATOM 0 HD3 ARG B 43 7.122 21.944 4.614 1.00 0.00 H new ATOM 0 HE ARG B 43 7.282 19.245 3.716 1.00 0.00 H new ATOM 0 HH11 ARG B 43 7.889 22.485 2.553 1.00 0.00 H new ATOM 0 HH12 ARG B 43 9.171 21.982 1.447 1.00 0.00 H new ATOM 0 HH21 ARG B 43 8.906 18.598 2.285 1.00 0.00 H new ATOM 0 HH22 ARG B 43 9.742 19.800 1.297 1.00 0.00 H new ATOM 650 N GLY B 44 1.413 18.674 4.035 1.00 0.00 N ATOM 651 CA GLY B 44 0.260 18.282 3.174 1.00 0.00 C ATOM 652 C GLY B 44 0.677 18.508 1.722 1.00 0.00 C ATOM 653 O GLY B 44 1.814 18.826 1.456 1.00 0.00 O ATOM 0 H GLY B 44 1.902 17.909 4.499 1.00 0.00 H new ATOM 0 HA2 GLY B 44 -0.005 17.238 3.339 1.00 0.00 H new ATOM 0 HA3 GLY B 44 -0.621 18.877 3.418 1.00 0.00 H new ATOM 657 N PHE B 45 -0.199 18.354 0.768 1.00 0.00 N ATOM 658 CA PHE B 45 0.252 18.572 -0.635 1.00 0.00 C ATOM 659 C PHE B 45 -0.946 18.638 -1.604 1.00 0.00 C ATOM 660 O PHE B 45 -2.065 18.338 -1.222 1.00 0.00 O ATOM 661 CB PHE B 45 1.151 17.408 -1.023 1.00 0.00 C ATOM 662 CG PHE B 45 0.489 16.115 -0.635 1.00 0.00 C ATOM 663 CD1 PHE B 45 -0.408 15.503 -1.506 1.00 0.00 C ATOM 664 CD2 PHE B 45 0.781 15.529 0.596 1.00 0.00 C ATOM 665 CE1 PHE B 45 -1.017 14.294 -1.146 1.00 0.00 C ATOM 666 CE2 PHE B 45 0.177 14.325 0.962 1.00 0.00 C ATOM 667 CZ PHE B 45 -0.721 13.706 0.092 1.00 0.00 C ATOM 0 H PHE B 45 -1.178 18.095 0.891 1.00 0.00 H new ATOM 0 HA PHE B 45 0.785 19.520 -0.699 1.00 0.00 H new ATOM 0 HB2 PHE B 45 1.342 17.424 -2.096 1.00 0.00 H new ATOM 0 HB3 PHE B 45 2.117 17.498 -0.526 1.00 0.00 H new ATOM 0 HD1 PHE B 45 -0.634 15.960 -2.458 1.00 0.00 H new ATOM 0 HD2 PHE B 45 1.477 16.008 1.269 1.00 0.00 H new ATOM 0 HE1 PHE B 45 -1.713 13.816 -1.820 1.00 0.00 H new ATOM 0 HE2 PHE B 45 0.404 13.874 1.916 1.00 0.00 H new ATOM 0 HZ PHE B 45 -1.188 12.774 0.372 1.00 0.00 H new