USER MOD reduce.3.24.130724 H: found=0, std=0, add=382, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 377 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 USER MOD Set 1.2: A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -159:sc= 1.11 (180deg=0.791) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 8 THR OG1 : rot -77:sc= 1.29 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0212 USER MOD Single : A 15 GLN : amide:sc= -0.139 X(o=-0.14,f=-0.14) USER MOD Single : A 18 ASN : amide:sc= 0.656 K(o=0.66,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.401 K(o=0.4,f=-1.1) USER MOD Single : B 1 PHE N :NH3+ -164:sc= 0.257 (180deg=0.0523) USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 4 GLN : amide:sc= 0.563 K(o=0.56,f=0) USER MOD Single : B 5 HIS : no HD1:sc= 0 X(o=0,f=-0.003) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 24 HIS : no HD1:sc= -1.1 X(o=-1.1,f=-1.1) USER MOD Single : B 26 TYR OH : rot 130:sc= 0 USER MOD Single : B 27 THR OG1 : rot 47:sc= 0.112 USER MOD Single : B 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 30 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.108 4.043 -2.076 1.00 0.00 N ATOM 2 CA GLY A 1 -10.329 3.186 -1.154 1.00 0.00 C ATOM 3 C GLY A 1 -8.871 3.053 -1.573 1.00 0.00 C ATOM 4 O GLY A 1 -8.482 3.503 -2.653 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.958 4.393 -1.590 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.524 4.850 -2.377 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.389 3.489 -2.910 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.378 3.602 -0.148 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.783 2.196 -1.112 1.00 0.00 H new ATOM 10 N ILE A 2 -8.052 2.419 -0.721 1.00 0.00 N ATOM 11 CA ILE A 2 -6.573 2.381 -0.824 1.00 0.00 C ATOM 12 C ILE A 2 -6.055 1.900 -2.189 1.00 0.00 C ATOM 13 O ILE A 2 -5.203 2.556 -2.784 1.00 0.00 O ATOM 14 CB ILE A 2 -5.976 1.570 0.359 1.00 0.00 C ATOM 15 CG1 ILE A 2 -4.443 1.767 0.416 1.00 0.00 C ATOM 16 CG2 ILE A 2 -6.367 0.076 0.346 1.00 0.00 C ATOM 17 CD1 ILE A 2 -3.748 0.936 1.498 1.00 0.00 C ATOM 0 H ILE A 2 -8.404 1.901 0.085 1.00 0.00 H new ATOM 0 HA ILE A 2 -6.222 3.410 -0.751 1.00 0.00 H new ATOM 0 HB ILE A 2 -6.417 1.967 1.273 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -4.018 1.510 -0.554 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -4.229 2.822 0.589 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.914 -0.426 1.201 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -7.452 -0.017 0.403 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -6.012 -0.385 -0.576 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.676 1.130 1.473 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.144 1.209 2.476 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.929 -0.123 1.316 1.00 0.00 H new ATOM 29 N VAL A 3 -6.597 0.797 -2.713 1.00 0.00 N ATOM 30 CA VAL A 3 -6.119 0.181 -3.968 1.00 0.00 C ATOM 31 C VAL A 3 -6.429 1.080 -5.166 1.00 0.00 C ATOM 32 O VAL A 3 -5.615 1.184 -6.078 1.00 0.00 O ATOM 33 CB VAL A 3 -6.713 -1.226 -4.215 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.979 -1.956 -5.355 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.647 -2.101 -2.954 1.00 0.00 C ATOM 0 H VAL A 3 -7.379 0.301 -2.285 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.041 0.068 -3.857 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.756 -1.071 -4.492 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.422 -2.941 -5.501 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.069 -1.378 -6.275 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.926 -2.067 -5.097 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.074 -3.081 -3.168 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.608 -2.217 -2.646 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.212 -1.627 -2.152 1.00 0.00 H new ATOM 45 N GLU A 4 -7.577 1.766 -5.153 1.00 0.00 N ATOM 46 CA GLU A 4 -7.978 2.680 -6.224 1.00 0.00 C ATOM 47 C GLU A 4 -7.033 3.885 -6.264 1.00 0.00 C ATOM 48 O GLU A 4 -6.429 4.156 -7.301 1.00 0.00 O ATOM 49 CB GLU A 4 -9.430 3.146 -6.025 1.00 0.00 C ATOM 50 CG GLU A 4 -10.451 1.999 -6.044 1.00 0.00 C ATOM 51 CD GLU A 4 -11.845 2.514 -5.665 1.00 0.00 C ATOM 52 OE1 GLU A 4 -12.052 2.842 -4.472 1.00 0.00 O ATOM 53 OE2 GLU A 4 -12.734 2.592 -6.545 1.00 0.00 O1- ATOM 0 H GLU A 4 -8.256 1.701 -4.395 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.917 2.150 -7.175 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.506 3.674 -5.074 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -9.684 3.861 -6.808 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -10.481 1.547 -7.036 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -10.143 1.219 -5.348 1.00 0.00 H new ATOM 60 N GLN A 5 -6.859 4.586 -5.137 1.00 0.00 N ATOM 61 CA GLN A 5 -6.057 5.813 -5.096 1.00 0.00 C ATOM 62 C GLN A 5 -4.561 5.545 -5.320 1.00 0.00 C ATOM 63 O GLN A 5 -3.918 6.313 -6.036 1.00 0.00 O ATOM 64 CB GLN A 5 -6.344 6.605 -3.807 1.00 0.00 C ATOM 65 CG GLN A 5 -5.860 5.935 -2.510 1.00 0.00 C ATOM 66 CD GLN A 5 -6.373 6.657 -1.263 1.00 0.00 C ATOM 67 OE1 GLN A 5 -7.234 6.168 -0.540 1.00 0.00 O ATOM 68 NE2 GLN A 5 -5.892 7.849 -0.971 1.00 0.00 N ATOM 0 H GLN A 5 -7.265 4.323 -4.239 1.00 0.00 H new ATOM 0 HA GLN A 5 -6.361 6.441 -5.934 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.874 7.585 -3.889 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -7.419 6.772 -3.733 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -6.195 4.898 -2.491 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.770 5.918 -2.496 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.175 8.269 -1.563 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -6.236 8.352 -0.153 1.00 0.00 H new ATOM 77 N CYS A 6 -4.006 4.447 -4.789 1.00 0.00 N ATOM 78 CA CYS A 6 -2.598 4.096 -5.017 1.00 0.00 C ATOM 79 C CYS A 6 -2.321 3.496 -6.399 1.00 0.00 C ATOM 80 O CYS A 6 -1.185 3.573 -6.861 1.00 0.00 O ATOM 81 CB CYS A 6 -2.092 3.157 -3.915 1.00 0.00 C ATOM 82 SG CYS A 6 -1.921 3.891 -2.262 1.00 0.00 S ATOM 0 H CYS A 6 -4.511 3.786 -4.198 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.048 5.036 -4.982 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.774 2.309 -3.846 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.122 2.762 -4.218 1.00 0.00 H new ATOM 87 N CYS A 7 -3.315 2.919 -7.085 1.00 0.00 N ATOM 88 CA CYS A 7 -3.123 2.352 -8.429 1.00 0.00 C ATOM 89 C CYS A 7 -3.432 3.355 -9.561 1.00 0.00 C ATOM 90 O CYS A 7 -2.906 3.203 -10.667 1.00 0.00 O ATOM 91 CB CYS A 7 -3.927 1.051 -8.544 1.00 0.00 C ATOM 92 SG CYS A 7 -3.498 -0.013 -9.948 1.00 0.00 S ATOM 0 H CYS A 7 -4.267 2.831 -6.730 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.066 2.121 -8.559 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.794 0.480 -7.625 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.985 1.304 -8.612 1.00 0.00 H new ATOM 97 N THR A 8 -4.245 4.394 -9.293 1.00 0.00 N ATOM 98 CA THR A 8 -4.563 5.488 -10.240 1.00 0.00 C ATOM 99 C THR A 8 -3.716 6.747 -10.042 1.00 0.00 C ATOM 100 O THR A 8 -3.617 7.555 -10.965 1.00 0.00 O ATOM 101 CB THR A 8 -6.050 5.863 -10.210 1.00 0.00 C ATOM 102 OG1 THR A 8 -6.430 6.296 -8.925 1.00 0.00 O ATOM 103 CG2 THR A 8 -6.952 4.703 -10.638 1.00 0.00 C ATOM 0 H THR A 8 -4.711 4.502 -8.392 1.00 0.00 H new ATOM 0 HA THR A 8 -4.313 5.080 -11.219 1.00 0.00 H new ATOM 0 HB THR A 8 -6.179 6.675 -10.926 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.532 5.520 -8.335 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.994 5.019 -10.600 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.701 4.403 -11.655 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.804 3.859 -9.964 1.00 0.00 H new ATOM 111 N SER A 9 -3.083 6.924 -8.884 1.00 0.00 N ATOM 112 CA SER A 9 -2.157 8.029 -8.594 1.00 0.00 C ATOM 113 C SER A 9 -0.955 7.569 -7.740 1.00 0.00 C ATOM 114 O SER A 9 -0.863 6.410 -7.334 1.00 0.00 O ATOM 115 CB SER A 9 -2.919 9.181 -7.921 1.00 0.00 C ATOM 116 OG SER A 9 -2.156 10.384 -7.952 1.00 0.00 O ATOM 0 H SER A 9 -3.200 6.287 -8.096 1.00 0.00 H new ATOM 0 HA SER A 9 -1.744 8.385 -9.538 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.871 9.337 -8.428 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.147 8.917 -6.888 1.00 0.00 H new ATOM 0 HG SER A 9 -2.662 11.103 -7.520 1.00 0.00 H new ATOM 122 N ILE A 10 -0.007 8.468 -7.463 1.00 0.00 N ATOM 123 CA ILE A 10 1.219 8.164 -6.704 1.00 0.00 C ATOM 124 C ILE A 10 0.901 7.880 -5.226 1.00 0.00 C ATOM 125 O ILE A 10 0.217 8.672 -4.572 1.00 0.00 O ATOM 126 CB ILE A 10 2.240 9.323 -6.834 1.00 0.00 C ATOM 127 CG1 ILE A 10 2.647 9.622 -8.297 1.00 0.00 C ATOM 128 CG2 ILE A 10 3.494 9.066 -5.976 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.423 8.500 -8.999 1.00 0.00 C ATOM 0 H ILE A 10 -0.066 9.442 -7.761 1.00 0.00 H new ATOM 0 HA ILE A 10 1.664 7.264 -7.128 1.00 0.00 H new ATOM 0 HB ILE A 10 1.727 10.209 -6.460 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.746 9.834 -8.872 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.255 10.527 -8.311 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.190 9.897 -6.090 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.206 8.975 -4.929 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.975 8.144 -6.302 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.662 8.805 -10.018 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.346 8.300 -8.454 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.813 7.597 -9.024 1.00 0.00 H new ATOM 141 N CYS A 11 1.471 6.799 -4.679 1.00 0.00 N ATOM 142 CA CYS A 11 1.560 6.563 -3.229 1.00 0.00 C ATOM 143 C CYS A 11 3.019 6.500 -2.746 1.00 0.00 C ATOM 144 O CYS A 11 3.920 6.065 -3.466 1.00 0.00 O ATOM 145 CB CYS A 11 0.753 5.316 -2.831 1.00 0.00 C ATOM 146 SG CYS A 11 -1.007 5.686 -2.591 1.00 0.00 S ATOM 0 H CYS A 11 1.889 6.054 -5.236 1.00 0.00 H new ATOM 0 HA CYS A 11 1.112 7.416 -2.720 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.860 4.554 -3.603 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.163 4.898 -1.912 1.00 0.00 H new ATOM 151 N SER A 12 3.232 6.940 -1.507 1.00 0.00 N ATOM 152 CA SER A 12 4.544 7.217 -0.900 1.00 0.00 C ATOM 153 C SER A 12 4.489 6.976 0.616 1.00 0.00 C ATOM 154 O SER A 12 3.403 6.990 1.200 1.00 0.00 O ATOM 155 CB SER A 12 4.932 8.687 -1.129 1.00 0.00 C ATOM 156 OG SER A 12 4.976 9.032 -2.505 1.00 0.00 O ATOM 0 H SER A 12 2.462 7.123 -0.864 1.00 0.00 H new ATOM 0 HA SER A 12 5.276 6.554 -1.362 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.216 9.332 -0.619 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.907 8.876 -0.680 1.00 0.00 H new ATOM 0 HG SER A 12 5.225 9.975 -2.598 1.00 0.00 H new ATOM 162 N LEU A 13 5.644 6.795 1.269 1.00 0.00 N ATOM 163 CA LEU A 13 5.757 6.365 2.673 1.00 0.00 C ATOM 164 C LEU A 13 4.873 7.130 3.669 1.00 0.00 C ATOM 165 O LEU A 13 4.195 6.519 4.491 1.00 0.00 O ATOM 166 CB LEU A 13 7.247 6.362 3.076 1.00 0.00 C ATOM 167 CG LEU A 13 7.986 7.723 3.048 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.085 8.356 4.447 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.408 7.549 2.495 1.00 0.00 C ATOM 0 H LEU A 13 6.550 6.947 0.826 1.00 0.00 H new ATOM 0 HA LEU A 13 5.355 5.353 2.729 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.324 5.955 4.084 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.776 5.676 2.414 1.00 0.00 H new ATOM 0 HG LEU A 13 7.403 8.382 2.404 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.611 9.308 4.379 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.083 8.522 4.843 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.632 7.687 5.111 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.914 8.514 2.482 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.963 6.857 3.129 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.358 7.152 1.481 1.00 0.00 H new ATOM 181 N TYR A 14 4.819 8.456 3.566 1.00 0.00 N ATOM 182 CA TYR A 14 4.063 9.322 4.481 1.00 0.00 C ATOM 183 C TYR A 14 2.536 9.235 4.293 1.00 0.00 C ATOM 184 O TYR A 14 1.778 9.540 5.214 1.00 0.00 O ATOM 185 CB TYR A 14 4.553 10.767 4.299 1.00 0.00 C ATOM 186 CG TYR A 14 4.674 11.214 2.853 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.530 11.620 2.145 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.918 11.148 2.196 1.00 0.00 C ATOM 189 CE1 TYR A 14 3.614 11.928 0.776 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.017 11.481 0.833 1.00 0.00 C ATOM 191 CZ TYR A 14 4.864 11.877 0.117 1.00 0.00 C ATOM 192 OH TYR A 14 4.948 12.191 -1.207 1.00 0.00 O ATOM 0 H TYR A 14 5.306 8.972 2.833 1.00 0.00 H new ATOM 0 HA TYR A 14 4.248 8.975 5.498 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.867 11.438 4.817 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.525 10.871 4.781 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.581 11.696 2.655 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.799 10.841 2.740 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.725 12.203 0.228 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.973 11.434 0.334 1.00 0.00 H new ATOM 0 HH TYR A 14 5.878 12.106 -1.505 1.00 0.00 H new ATOM 202 N GLN A 15 2.080 8.806 3.115 1.00 0.00 N ATOM 203 CA GLN A 15 0.676 8.491 2.832 1.00 0.00 C ATOM 204 C GLN A 15 0.374 7.035 3.210 1.00 0.00 C ATOM 205 O GLN A 15 -0.637 6.783 3.859 1.00 0.00 O ATOM 206 CB GLN A 15 0.387 8.765 1.343 1.00 0.00 C ATOM 207 CG GLN A 15 0.102 10.241 1.016 1.00 0.00 C ATOM 208 CD GLN A 15 -1.194 10.755 1.650 1.00 0.00 C ATOM 209 OE1 GLN A 15 -2.297 10.434 1.225 1.00 0.00 O ATOM 210 NE2 GLN A 15 -1.123 11.550 2.700 1.00 0.00 N ATOM 0 H GLN A 15 2.691 8.664 2.311 1.00 0.00 H new ATOM 0 HA GLN A 15 0.023 9.125 3.432 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.240 8.432 0.752 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.469 8.165 1.034 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.936 10.852 1.362 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.044 10.363 -0.066 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.213 11.828 3.068 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.978 11.887 3.144 1.00 0.00 H new ATOM 219 N LEU A 16 1.267 6.092 2.888 1.00 0.00 N ATOM 220 CA LEU A 16 1.138 4.668 3.211 1.00 0.00 C ATOM 221 C LEU A 16 1.094 4.388 4.722 1.00 0.00 C ATOM 222 O LEU A 16 0.420 3.453 5.154 1.00 0.00 O ATOM 223 CB LEU A 16 2.319 3.925 2.572 1.00 0.00 C ATOM 224 CG LEU A 16 2.259 3.792 1.039 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.600 3.229 0.561 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.132 2.863 0.574 1.00 0.00 C ATOM 0 H LEU A 16 2.125 6.306 2.380 1.00 0.00 H new ATOM 0 HA LEU A 16 0.186 4.317 2.813 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.240 4.442 2.840 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.376 2.926 3.005 1.00 0.00 H new ATOM 0 HG LEU A 16 2.060 4.777 0.617 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.585 3.124 -0.524 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.403 3.908 0.849 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.768 2.253 1.017 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.134 2.805 -0.514 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.285 1.868 0.991 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.174 3.255 0.914 1.00 0.00 H new ATOM 238 N GLU A 17 1.774 5.204 5.531 1.00 0.00 N ATOM 239 CA GLU A 17 1.780 5.091 6.993 1.00 0.00 C ATOM 240 C GLU A 17 0.372 5.207 7.608 1.00 0.00 C ATOM 241 O GLU A 17 0.098 4.624 8.656 1.00 0.00 O ATOM 242 CB GLU A 17 2.712 6.167 7.570 1.00 0.00 C ATOM 243 CG GLU A 17 3.074 5.899 9.035 1.00 0.00 C ATOM 244 CD GLU A 17 4.090 6.927 9.552 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.676 8.038 9.963 1.00 0.00 O ATOM 246 OE2 GLU A 17 5.309 6.631 9.563 1.00 0.00 O1- ATOM 0 H GLU A 17 2.345 5.974 5.184 1.00 0.00 H new ATOM 0 HA GLU A 17 2.143 4.096 7.252 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.624 6.211 6.975 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.231 7.142 7.489 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.173 5.934 9.647 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.487 4.895 9.133 1.00 0.00 H new ATOM 253 N ASN A 18 -0.554 5.898 6.939 1.00 0.00 N ATOM 254 CA ASN A 18 -1.951 6.017 7.381 1.00 0.00 C ATOM 255 C ASN A 18 -2.719 4.677 7.387 1.00 0.00 C ATOM 256 O ASN A 18 -3.759 4.570 8.041 1.00 0.00 O ATOM 257 CB ASN A 18 -2.680 7.046 6.508 1.00 0.00 C ATOM 258 CG ASN A 18 -2.120 8.450 6.688 1.00 0.00 C ATOM 259 OD1 ASN A 18 -2.444 9.161 7.632 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.247 8.871 5.795 1.00 0.00 N ATOM 0 H ASN A 18 -0.357 6.395 6.070 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.924 6.350 8.419 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.598 6.755 5.461 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.741 7.045 6.757 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.832 9.799 5.885 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.986 8.269 5.014 1.00 0.00 H new ATOM 267 N TYR A 19 -2.211 3.651 6.694 1.00 0.00 N ATOM 268 CA TYR A 19 -2.774 2.292 6.658 1.00 0.00 C ATOM 269 C TYR A 19 -1.935 1.278 7.471 1.00 0.00 C ATOM 270 O TYR A 19 -2.192 0.073 7.439 1.00 0.00 O ATOM 271 CB TYR A 19 -2.943 1.856 5.193 1.00 0.00 C ATOM 272 CG TYR A 19 -3.453 2.937 4.253 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.818 3.281 4.203 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.537 3.610 3.426 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.258 4.299 3.334 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.960 4.635 2.565 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.329 4.984 2.515 1.00 0.00 C ATOM 278 OH TYR A 19 -4.746 5.968 1.672 1.00 0.00 O ATOM 0 H TYR A 19 -1.370 3.745 6.124 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.751 2.310 7.141 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.982 1.499 4.823 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.632 1.012 5.159 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.528 2.764 4.831 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.493 3.335 3.453 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.306 4.557 3.293 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.244 5.154 1.945 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.976 6.331 1.186 1.00 0.00 H new ATOM 288 N CYS A 20 -0.920 1.756 8.204 1.00 0.00 N ATOM 289 CA CYS A 20 -0.075 0.949 9.095 1.00 0.00 C ATOM 290 C CYS A 20 -0.845 0.511 10.357 1.00 0.00 C ATOM 291 O CYS A 20 -1.615 1.295 10.921 1.00 0.00 O ATOM 292 CB CYS A 20 1.175 1.773 9.444 1.00 0.00 C ATOM 293 SG CYS A 20 2.424 1.018 10.520 1.00 0.00 S ATOM 0 H CYS A 20 -0.657 2.741 8.193 1.00 0.00 H new ATOM 0 HA CYS A 20 0.225 0.030 8.591 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.663 2.050 8.510 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.843 2.698 9.916 1.00 0.00 H new ATOM 298 N ASN A 21 -0.633 -0.723 10.829 1.00 0.00 N ATOM 299 CA ASN A 21 -1.227 -1.215 12.084 1.00 0.00 C ATOM 300 C ASN A 21 -0.755 -0.386 13.295 1.00 0.00 C ATOM 301 O ASN A 21 0.438 -0.358 13.627 1.00 0.00 O ATOM 302 CB ASN A 21 -0.903 -2.708 12.294 1.00 0.00 C ATOM 303 CG ASN A 21 -1.712 -3.671 11.425 1.00 0.00 C ATOM 304 OD1 ASN A 21 -2.707 -3.322 10.798 1.00 0.00 O ATOM 305 ND2 ASN A 21 -1.315 -4.930 11.388 1.00 0.00 N ATOM 0 H ASN A 21 -0.046 -1.410 10.355 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.308 -1.102 12.002 1.00 0.00 H new ATOM 0 HB2 ASN A 21 0.157 -2.866 12.096 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.072 -2.958 13.341 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -1.836 -5.613 10.838 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -0.488 -5.219 11.910 1.00 0.00 H new TER 312 ASN A 21 ATOM 313 N PHE B 1 11.332 0.114 -2.104 1.00 0.00 N ATOM 314 CA PHE B 1 10.550 0.725 -3.177 1.00 0.00 C ATOM 315 C PHE B 1 10.751 2.256 -3.263 1.00 0.00 C ATOM 316 O PHE B 1 11.375 2.864 -2.390 1.00 0.00 O ATOM 317 CB PHE B 1 9.069 0.325 -3.035 1.00 0.00 C ATOM 318 CG PHE B 1 8.309 1.118 -1.994 1.00 0.00 C ATOM 319 CD1 PHE B 1 8.515 0.856 -0.630 1.00 0.00 C ATOM 320 CD2 PHE B 1 7.435 2.148 -2.387 1.00 0.00 C ATOM 321 CE1 PHE B 1 7.853 1.620 0.344 1.00 0.00 C ATOM 322 CE2 PHE B 1 6.770 2.916 -1.415 1.00 0.00 C ATOM 323 CZ PHE B 1 6.983 2.653 -0.048 1.00 0.00 C ATOM 0 H1 PHE B 1 11.381 -0.914 -2.252 1.00 0.00 H new ATOM 0 H2 PHE B 1 12.294 0.510 -2.106 1.00 0.00 H new ATOM 0 H3 PHE B 1 10.879 0.311 -1.189 1.00 0.00 H new ATOM 0 HA PHE B 1 10.916 0.339 -4.129 1.00 0.00 H new ATOM 0 HB2 PHE B 1 8.577 0.448 -4.000 1.00 0.00 H new ATOM 0 HB3 PHE B 1 9.013 -0.734 -2.781 1.00 0.00 H new ATOM 0 HD1 PHE B 1 9.185 0.064 -0.329 1.00 0.00 H new ATOM 0 HD2 PHE B 1 7.275 2.349 -3.436 1.00 0.00 H new ATOM 0 HE1 PHE B 1 8.012 1.415 1.392 1.00 0.00 H new ATOM 0 HE2 PHE B 1 6.098 3.706 -1.716 1.00 0.00 H new ATOM 0 HZ PHE B 1 6.478 3.245 0.700 1.00 0.00 H new ATOM 333 N VAL B 2 10.201 2.873 -4.313 1.00 0.00 N ATOM 334 CA VAL B 2 10.164 4.334 -4.545 1.00 0.00 C ATOM 335 C VAL B 2 8.782 4.763 -5.054 1.00 0.00 C ATOM 336 O VAL B 2 8.048 3.941 -5.604 1.00 0.00 O ATOM 337 CB VAL B 2 11.260 4.808 -5.537 1.00 0.00 C ATOM 338 CG1 VAL B 2 12.670 4.609 -4.960 1.00 0.00 C ATOM 339 CG2 VAL B 2 11.166 4.134 -6.918 1.00 0.00 C ATOM 0 H VAL B 2 9.747 2.351 -5.063 1.00 0.00 H new ATOM 0 HA VAL B 2 10.364 4.809 -3.584 1.00 0.00 H new ATOM 0 HB VAL B 2 11.076 5.873 -5.680 1.00 0.00 H new ATOM 0 HG11 VAL B 2 13.411 4.952 -5.683 1.00 0.00 H new ATOM 0 HG12 VAL B 2 12.770 5.182 -4.038 1.00 0.00 H new ATOM 0 HG13 VAL B 2 12.831 3.552 -4.750 1.00 0.00 H new ATOM 0 HG21 VAL B 2 11.961 4.511 -7.562 1.00 0.00 H new ATOM 0 HG22 VAL B 2 11.272 3.055 -6.804 1.00 0.00 H new ATOM 0 HG23 VAL B 2 10.199 4.358 -7.367 1.00 0.00 H new ATOM 349 N ASN B 3 8.432 6.044 -4.883 1.00 0.00 N ATOM 350 CA ASN B 3 7.132 6.608 -5.279 1.00 0.00 C ATOM 351 C ASN B 3 6.773 6.332 -6.755 1.00 0.00 C ATOM 352 O ASN B 3 7.580 6.560 -7.658 1.00 0.00 O ATOM 353 CB ASN B 3 7.062 8.104 -4.923 1.00 0.00 C ATOM 354 CG ASN B 3 7.897 9.017 -5.820 1.00 0.00 C ATOM 355 OD1 ASN B 3 7.423 9.527 -6.829 1.00 0.00 O ATOM 356 ND2 ASN B 3 9.152 9.265 -5.482 1.00 0.00 N ATOM 0 H ASN B 3 9.054 6.731 -4.458 1.00 0.00 H new ATOM 0 HA ASN B 3 6.366 6.090 -4.703 1.00 0.00 H new ATOM 0 HB2 ASN B 3 6.022 8.426 -4.969 1.00 0.00 H new ATOM 0 HB3 ASN B 3 7.390 8.233 -3.892 1.00 0.00 H new ATOM 0 HD21 ASN B 3 9.724 9.880 -6.061 1.00 0.00 H new ATOM 0 HD22 ASN B 3 9.547 8.841 -4.643 1.00 0.00 H new ATOM 363 N GLN B 4 5.558 5.823 -6.974 1.00 0.00 N ATOM 364 CA GLN B 4 4.991 5.365 -8.250 1.00 0.00 C ATOM 365 C GLN B 4 3.526 4.942 -8.028 1.00 0.00 C ATOM 366 O GLN B 4 2.979 5.122 -6.936 1.00 0.00 O ATOM 367 CB GLN B 4 5.851 4.249 -8.893 1.00 0.00 C ATOM 368 CG GLN B 4 5.861 2.923 -8.117 1.00 0.00 C ATOM 369 CD GLN B 4 7.010 2.022 -8.569 1.00 0.00 C ATOM 370 OE1 GLN B 4 6.883 1.184 -9.453 1.00 0.00 O ATOM 371 NE2 GLN B 4 8.187 2.188 -7.999 1.00 0.00 N ATOM 0 H GLN B 4 4.893 5.711 -6.208 1.00 0.00 H new ATOM 0 HA GLN B 4 5.003 6.186 -8.967 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.484 4.062 -9.902 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.876 4.607 -8.988 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.953 3.125 -7.050 1.00 0.00 H new ATOM 0 HG3 GLN B 4 4.912 2.407 -8.263 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.303 2.883 -7.262 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.982 1.621 -8.295 1.00 0.00 H new ATOM 380 N HIS B 5 2.890 4.357 -9.045 1.00 0.00 N ATOM 381 CA HIS B 5 1.583 3.706 -8.916 1.00 0.00 C ATOM 382 C HIS B 5 1.736 2.301 -8.289 1.00 0.00 C ATOM 383 O HIS B 5 2.394 1.421 -8.854 1.00 0.00 O ATOM 384 CB HIS B 5 0.908 3.653 -10.295 1.00 0.00 C ATOM 385 CG HIS B 5 0.722 5.008 -10.931 1.00 0.00 C ATOM 386 ND1 HIS B 5 -0.391 5.837 -10.772 1.00 0.00 N ATOM 387 CD2 HIS B 5 1.614 5.623 -11.761 1.00 0.00 C ATOM 388 CE1 HIS B 5 -0.138 6.931 -11.509 1.00 0.00 C ATOM 389 NE2 HIS B 5 1.059 6.834 -12.113 1.00 0.00 N ATOM 0 H HIS B 5 3.271 4.321 -9.991 1.00 0.00 H new ATOM 0 HA HIS B 5 0.946 4.283 -8.246 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.506 3.029 -10.959 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -0.065 3.171 -10.195 1.00 0.00 H new ATOM 0 HD2 HIS B 5 2.570 5.235 -12.080 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -0.806 7.774 -11.604 1.00 0.00 H new ATOM 0 HE2 HIS B 5 1.482 7.533 -12.724 1.00 0.00 H new ATOM 397 N LEU B 6 1.140 2.095 -7.114 1.00 0.00 N ATOM 398 CA LEU B 6 1.179 0.867 -6.314 1.00 0.00 C ATOM 399 C LEU B 6 -0.151 0.113 -6.443 1.00 0.00 C ATOM 400 O LEU B 6 -1.205 0.601 -6.034 1.00 0.00 O ATOM 401 CB LEU B 6 1.464 1.245 -4.846 1.00 0.00 C ATOM 402 CG LEU B 6 2.945 1.211 -4.420 1.00 0.00 C ATOM 403 CD1 LEU B 6 3.901 1.957 -5.354 1.00 0.00 C ATOM 404 CD2 LEU B 6 3.035 1.830 -3.023 1.00 0.00 C ATOM 0 H LEU B 6 0.583 2.824 -6.667 1.00 0.00 H new ATOM 0 HA LEU B 6 1.969 0.208 -6.673 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.077 2.248 -4.667 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.904 0.568 -4.201 1.00 0.00 H new ATOM 0 HG LEU B 6 3.262 0.168 -4.450 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.919 1.877 -4.972 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.852 1.519 -6.351 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.614 3.007 -5.405 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.072 1.823 -2.688 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.671 2.857 -3.056 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.425 1.252 -2.329 1.00 0.00 H new ATOM 416 N CYS B 7 -0.088 -1.103 -6.981 1.00 0.00 N ATOM 417 CA CYS B 7 -1.246 -1.966 -7.252 1.00 0.00 C ATOM 418 C CYS B 7 -0.989 -3.380 -6.703 1.00 0.00 C ATOM 419 O CYS B 7 0.039 -3.980 -7.026 1.00 0.00 O ATOM 420 CB CYS B 7 -1.472 -2.033 -8.775 1.00 0.00 C ATOM 421 SG CYS B 7 -1.522 -0.459 -9.687 1.00 0.00 S ATOM 0 H CYS B 7 0.797 -1.533 -7.251 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.130 -1.556 -6.763 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.681 -2.646 -9.206 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.412 -2.555 -8.953 1.00 0.00 H new ATOM 426 N GLY B 8 -1.902 -3.923 -5.887 1.00 0.00 N ATOM 427 CA GLY B 8 -1.863 -5.323 -5.431 1.00 0.00 C ATOM 428 C GLY B 8 -0.604 -5.670 -4.635 1.00 0.00 C ATOM 429 O GLY B 8 -0.375 -5.140 -3.547 1.00 0.00 O ATOM 0 H GLY B 8 -2.697 -3.400 -5.520 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -2.739 -5.520 -4.814 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -1.928 -5.981 -6.297 1.00 0.00 H new ATOM 433 N SER B 9 0.219 -6.567 -5.175 1.00 0.00 N ATOM 434 CA SER B 9 1.489 -7.000 -4.576 1.00 0.00 C ATOM 435 C SER B 9 2.415 -5.818 -4.246 1.00 0.00 C ATOM 436 O SER B 9 2.820 -5.668 -3.098 1.00 0.00 O ATOM 437 CB SER B 9 2.187 -8.008 -5.505 1.00 0.00 C ATOM 438 OG SER B 9 2.297 -7.519 -6.839 1.00 0.00 O ATOM 0 H SER B 9 0.020 -7.027 -6.063 1.00 0.00 H new ATOM 0 HA SER B 9 1.261 -7.486 -3.627 1.00 0.00 H new ATOM 0 HB2 SER B 9 3.181 -8.230 -5.117 1.00 0.00 H new ATOM 0 HB3 SER B 9 1.630 -8.945 -5.507 1.00 0.00 H new ATOM 0 HG SER B 9 2.747 -8.188 -7.396 1.00 0.00 H new ATOM 444 N HIS B 10 2.674 -4.909 -5.193 1.00 0.00 N ATOM 445 CA HIS B 10 3.455 -3.682 -4.968 1.00 0.00 C ATOM 446 C HIS B 10 2.934 -2.843 -3.787 1.00 0.00 C ATOM 447 O HIS B 10 3.727 -2.341 -2.991 1.00 0.00 O ATOM 448 CB HIS B 10 3.454 -2.838 -6.255 1.00 0.00 C ATOM 449 CG HIS B 10 4.566 -3.175 -7.211 1.00 0.00 C ATOM 450 ND1 HIS B 10 5.444 -2.242 -7.764 1.00 0.00 N ATOM 451 CD2 HIS B 10 4.894 -4.419 -7.665 1.00 0.00 C ATOM 452 CE1 HIS B 10 6.280 -2.948 -8.541 1.00 0.00 C ATOM 453 NE2 HIS B 10 5.976 -4.258 -8.502 1.00 0.00 N ATOM 0 H HIS B 10 2.343 -5.005 -6.153 1.00 0.00 H new ATOM 0 HA HIS B 10 4.470 -3.985 -4.709 1.00 0.00 H new ATOM 0 HB2 HIS B 10 2.499 -2.971 -6.764 1.00 0.00 H new ATOM 0 HB3 HIS B 10 3.527 -1.784 -5.986 1.00 0.00 H new ATOM 0 HD2 HIS B 10 4.402 -5.348 -7.417 1.00 0.00 H new ATOM 0 HE1 HIS B 10 7.087 -2.522 -9.119 1.00 0.00 H new ATOM 0 HE2 HIS B 10 6.461 -5.001 -9.004 1.00 0.00 H new ATOM 461 N LEU B 11 1.607 -2.722 -3.646 1.00 0.00 N ATOM 462 CA LEU B 11 0.973 -2.016 -2.529 1.00 0.00 C ATOM 463 C LEU B 11 1.203 -2.756 -1.202 1.00 0.00 C ATOM 464 O LEU B 11 1.632 -2.127 -0.240 1.00 0.00 O ATOM 465 CB LEU B 11 -0.514 -1.787 -2.873 1.00 0.00 C ATOM 466 CG LEU B 11 -1.335 -1.028 -1.811 1.00 0.00 C ATOM 467 CD1 LEU B 11 -0.743 0.345 -1.455 1.00 0.00 C ATOM 468 CD2 LEU B 11 -2.764 -0.846 -2.342 1.00 0.00 C ATOM 0 H LEU B 11 0.940 -3.115 -4.310 1.00 0.00 H new ATOM 0 HA LEU B 11 1.431 -1.038 -2.383 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.570 -1.236 -3.812 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.982 -2.756 -3.044 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.320 -1.620 -0.896 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.368 0.827 -0.703 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.265 0.215 -1.061 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.706 0.968 -2.349 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -3.361 -0.310 -1.604 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.737 -0.275 -3.270 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.210 -1.823 -2.529 1.00 0.00 H new ATOM 480 N VAL B 12 1.011 -4.079 -1.158 1.00 0.00 N ATOM 481 CA VAL B 12 1.276 -4.904 0.045 1.00 0.00 C ATOM 482 C VAL B 12 2.753 -4.858 0.465 1.00 0.00 C ATOM 483 O VAL B 12 3.049 -4.697 1.648 1.00 0.00 O ATOM 484 CB VAL B 12 0.844 -6.379 -0.173 1.00 0.00 C ATOM 485 CG1 VAL B 12 1.276 -7.333 0.958 1.00 0.00 C ATOM 486 CG2 VAL B 12 -0.678 -6.502 -0.335 1.00 0.00 C ATOM 0 H VAL B 12 0.667 -4.617 -1.953 1.00 0.00 H new ATOM 0 HA VAL B 12 0.679 -4.473 0.849 1.00 0.00 H new ATOM 0 HB VAL B 12 1.358 -6.677 -1.087 1.00 0.00 H new ATOM 0 HG11 VAL B 12 0.937 -8.344 0.731 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.363 -7.326 1.045 1.00 0.00 H new ATOM 0 HG13 VAL B 12 0.835 -7.005 1.899 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -0.944 -7.548 -0.486 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -1.171 -6.128 0.562 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.001 -5.918 -1.197 1.00 0.00 H new ATOM 496 N GLU B 13 3.670 -4.980 -0.498 1.00 0.00 N ATOM 497 CA GLU B 13 5.120 -4.930 -0.288 1.00 0.00 C ATOM 498 C GLU B 13 5.547 -3.568 0.273 1.00 0.00 C ATOM 499 O GLU B 13 6.282 -3.503 1.258 1.00 0.00 O ATOM 500 CB GLU B 13 5.850 -5.178 -1.621 1.00 0.00 C ATOM 501 CG GLU B 13 5.719 -6.608 -2.159 1.00 0.00 C ATOM 502 CD GLU B 13 6.693 -7.575 -1.466 1.00 0.00 C ATOM 503 OE1 GLU B 13 7.865 -7.671 -1.901 1.00 0.00 O1- ATOM 504 OE2 GLU B 13 6.290 -8.257 -0.494 1.00 0.00 O ATOM 0 H GLU B 13 3.416 -5.121 -1.476 1.00 0.00 H new ATOM 0 HA GLU B 13 5.385 -5.705 0.431 1.00 0.00 H new ATOM 0 HB2 GLU B 13 5.462 -4.485 -2.368 1.00 0.00 H new ATOM 0 HB3 GLU B 13 6.907 -4.947 -1.491 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.697 -6.958 -2.015 1.00 0.00 H new ATOM 0 HG3 GLU B 13 5.908 -6.610 -3.232 1.00 0.00 H new ATOM 511 N ALA B 14 5.053 -2.476 -0.319 1.00 0.00 N ATOM 512 CA ALA B 14 5.328 -1.115 0.130 1.00 0.00 C ATOM 513 C ALA B 14 4.795 -0.854 1.545 1.00 0.00 C ATOM 514 O ALA B 14 5.535 -0.372 2.405 1.00 0.00 O ATOM 515 CB ALA B 14 4.695 -0.159 -0.878 1.00 0.00 C ATOM 0 H ALA B 14 4.442 -2.518 -1.135 1.00 0.00 H new ATOM 0 HA ALA B 14 6.406 -0.960 0.182 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.883 0.870 -0.571 1.00 0.00 H new ATOM 0 HB2 ALA B 14 5.130 -0.329 -1.863 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.620 -0.335 -0.921 1.00 0.00 H new ATOM 521 N LEU B 15 3.533 -1.217 1.807 1.00 0.00 N ATOM 522 CA LEU B 15 2.914 -1.091 3.126 1.00 0.00 C ATOM 523 C LEU B 15 3.712 -1.837 4.198 1.00 0.00 C ATOM 524 O LEU B 15 3.947 -1.288 5.271 1.00 0.00 O ATOM 525 CB LEU B 15 1.465 -1.599 3.068 1.00 0.00 C ATOM 526 CG LEU B 15 0.477 -0.638 2.402 1.00 0.00 C ATOM 527 CD1 LEU B 15 -0.815 -1.386 2.078 1.00 0.00 C ATOM 528 CD2 LEU B 15 0.171 0.566 3.301 1.00 0.00 C ATOM 0 H LEU B 15 2.910 -1.609 1.101 1.00 0.00 H new ATOM 0 HA LEU B 15 2.912 -0.037 3.405 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.448 -2.547 2.530 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.125 -1.803 4.083 1.00 0.00 H new ATOM 0 HG LEU B 15 0.930 -0.261 1.485 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.521 -0.704 1.604 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.597 -2.212 1.401 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.250 -1.776 2.998 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.534 1.227 2.796 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.264 0.219 4.238 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.093 1.109 3.508 1.00 0.00 H new ATOM 540 N TYR B 16 4.199 -3.042 3.898 1.00 0.00 N ATOM 541 CA TYR B 16 5.093 -3.788 4.786 1.00 0.00 C ATOM 542 C TYR B 16 6.464 -3.103 4.967 1.00 0.00 C ATOM 543 O TYR B 16 6.961 -3.037 6.091 1.00 0.00 O ATOM 544 CB TYR B 16 5.236 -5.226 4.267 1.00 0.00 C ATOM 545 CG TYR B 16 6.377 -5.975 4.928 1.00 0.00 C ATOM 546 CD1 TYR B 16 6.303 -6.320 6.292 1.00 0.00 C ATOM 547 CD2 TYR B 16 7.562 -6.207 4.207 1.00 0.00 C ATOM 548 CE1 TYR B 16 7.420 -6.882 6.941 1.00 0.00 C ATOM 549 CE2 TYR B 16 8.684 -6.759 4.850 1.00 0.00 C ATOM 550 CZ TYR B 16 8.618 -7.100 6.221 1.00 0.00 C ATOM 551 OH TYR B 16 9.711 -7.625 6.843 1.00 0.00 O ATOM 0 H TYR B 16 3.984 -3.530 3.029 1.00 0.00 H new ATOM 0 HA TYR B 16 4.647 -3.808 5.780 1.00 0.00 H new ATOM 0 HB2 TYR B 16 4.304 -5.765 4.440 1.00 0.00 H new ATOM 0 HB3 TYR B 16 5.397 -5.205 3.189 1.00 0.00 H new ATOM 0 HD1 TYR B 16 5.388 -6.153 6.841 1.00 0.00 H new ATOM 0 HD2 TYR B 16 7.610 -5.961 3.157 1.00 0.00 H new ATOM 0 HE1 TYR B 16 7.362 -7.146 7.987 1.00 0.00 H new ATOM 0 HE2 TYR B 16 9.597 -6.923 4.297 1.00 0.00 H new ATOM 0 HH TYR B 16 10.445 -7.708 6.199 1.00 0.00 H new ATOM 561 N LEU B 17 7.067 -2.542 3.909 1.00 0.00 N ATOM 562 CA LEU B 17 8.351 -1.825 4.005 1.00 0.00 C ATOM 563 C LEU B 17 8.234 -0.518 4.811 1.00 0.00 C ATOM 564 O LEU B 17 9.150 -0.187 5.564 1.00 0.00 O ATOM 565 CB LEU B 17 8.927 -1.587 2.591 1.00 0.00 C ATOM 566 CG LEU B 17 10.115 -2.506 2.238 1.00 0.00 C ATOM 567 CD1 LEU B 17 9.738 -3.994 2.245 1.00 0.00 C ATOM 568 CD2 LEU B 17 10.671 -2.131 0.858 1.00 0.00 C ATOM 0 H LEU B 17 6.682 -2.571 2.965 1.00 0.00 H new ATOM 0 HA LEU B 17 9.049 -2.452 4.560 1.00 0.00 H new ATOM 0 HB2 LEU B 17 8.135 -1.735 1.857 1.00 0.00 H new ATOM 0 HB3 LEU B 17 9.247 -0.548 2.510 1.00 0.00 H new ATOM 0 HG LEU B 17 10.871 -2.356 3.009 1.00 0.00 H new ATOM 0 HD11 LEU B 17 10.613 -4.592 1.990 1.00 0.00 H new ATOM 0 HD12 LEU B 17 9.383 -4.275 3.237 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.950 -4.173 1.514 1.00 0.00 H new ATOM 0 HD21 LEU B 17 11.510 -2.783 0.614 1.00 0.00 H new ATOM 0 HD22 LEU B 17 9.890 -2.248 0.107 1.00 0.00 H new ATOM 0 HD23 LEU B 17 11.009 -1.095 0.871 1.00 0.00 H new ATOM 580 N VAL B 18 7.109 0.193 4.698 1.00 0.00 N ATOM 581 CA VAL B 18 6.797 1.396 5.497 1.00 0.00 C ATOM 582 C VAL B 18 6.513 1.031 6.959 1.00 0.00 C ATOM 583 O VAL B 18 7.149 1.559 7.871 1.00 0.00 O ATOM 584 CB VAL B 18 5.588 2.156 4.903 1.00 0.00 C ATOM 585 CG1 VAL B 18 5.089 3.320 5.781 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.967 2.725 3.534 1.00 0.00 C ATOM 0 H VAL B 18 6.371 -0.051 4.038 1.00 0.00 H new ATOM 0 HA VAL B 18 7.672 2.045 5.464 1.00 0.00 H new ATOM 0 HB VAL B 18 4.780 1.428 4.835 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.240 3.803 5.297 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.782 2.936 6.754 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.892 4.045 5.914 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.116 3.261 3.114 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.808 3.410 3.645 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.248 1.910 2.866 1.00 0.00 H new ATOM 596 N CYS B 19 5.543 0.140 7.181 1.00 0.00 N ATOM 597 CA CYS B 19 5.016 -0.177 8.517 1.00 0.00 C ATOM 598 C CYS B 19 5.916 -1.105 9.360 1.00 0.00 C ATOM 599 O CYS B 19 5.859 -1.078 10.592 1.00 0.00 O ATOM 600 CB CYS B 19 3.625 -0.795 8.336 1.00 0.00 C ATOM 601 SG CYS B 19 2.629 -0.884 9.842 1.00 0.00 S ATOM 0 H CYS B 19 5.095 -0.389 6.433 1.00 0.00 H new ATOM 0 HA CYS B 19 4.976 0.753 9.083 1.00 0.00 H new ATOM 0 HB2 CYS B 19 3.080 -0.215 7.591 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.740 -1.802 7.934 1.00 0.00 H new ATOM 606 N GLY B 20 6.753 -1.920 8.712 1.00 0.00 N ATOM 607 CA GLY B 20 7.630 -2.914 9.343 1.00 0.00 C ATOM 608 C GLY B 20 6.894 -4.202 9.722 1.00 0.00 C ATOM 609 O GLY B 20 5.819 -4.507 9.203 1.00 0.00 O ATOM 0 H GLY B 20 6.843 -1.906 7.696 1.00 0.00 H new ATOM 0 HA2 GLY B 20 8.447 -3.155 8.662 1.00 0.00 H new ATOM 0 HA3 GLY B 20 8.078 -2.481 10.237 1.00 0.00 H new ATOM 613 N GLU B 21 7.470 -4.949 10.669 1.00 0.00 N ATOM 614 CA GLU B 21 6.945 -6.233 11.176 1.00 0.00 C ATOM 615 C GLU B 21 5.580 -6.117 11.892 1.00 0.00 C ATOM 616 O GLU B 21 4.948 -7.133 12.194 1.00 0.00 O ATOM 617 CB GLU B 21 7.980 -6.883 12.112 1.00 0.00 C ATOM 618 CG GLU B 21 9.286 -7.240 11.389 1.00 0.00 C ATOM 619 CD GLU B 21 10.258 -7.961 12.336 1.00 0.00 C ATOM 620 OE1 GLU B 21 11.043 -7.279 13.037 1.00 0.00 O1- ATOM 621 OE2 GLU B 21 10.249 -9.214 12.385 1.00 0.00 O ATOM 0 H GLU B 21 8.342 -4.673 11.122 1.00 0.00 H new ATOM 0 HA GLU B 21 6.771 -6.860 10.302 1.00 0.00 H new ATOM 0 HB2 GLU B 21 8.199 -6.202 12.935 1.00 0.00 H new ATOM 0 HB3 GLU B 21 7.553 -7.785 12.550 1.00 0.00 H new ATOM 0 HG2 GLU B 21 9.069 -7.876 10.531 1.00 0.00 H new ATOM 0 HG3 GLU B 21 9.753 -6.333 11.004 1.00 0.00 H new ATOM 628 N ARG B 22 5.097 -4.888 12.125 1.00 0.00 N ATOM 629 CA ARG B 22 3.742 -4.582 12.613 1.00 0.00 C ATOM 630 C ARG B 22 2.636 -5.124 11.688 1.00 0.00 C ATOM 631 O ARG B 22 1.535 -5.431 12.157 1.00 0.00 O ATOM 632 CB ARG B 22 3.570 -3.057 12.712 1.00 0.00 C ATOM 633 CG ARG B 22 4.549 -2.359 13.666 1.00 0.00 C ATOM 634 CD ARG B 22 4.282 -0.848 13.673 1.00 0.00 C ATOM 635 NE ARG B 22 5.250 -0.132 14.524 1.00 0.00 N ATOM 636 CZ ARG B 22 6.451 0.310 14.166 1.00 0.00 C ATOM 637 NH1 ARG B 22 6.935 0.143 12.952 1.00 0.00 N1+ ATOM 638 NH2 ARG B 22 7.198 0.941 15.047 1.00 0.00 N ATOM 0 H ARG B 22 5.658 -4.050 11.974 1.00 0.00 H new ATOM 0 HA ARG B 22 3.641 -5.066 13.585 1.00 0.00 H new ATOM 0 HB2 ARG B 22 3.686 -2.627 11.717 1.00 0.00 H new ATOM 0 HB3 ARG B 22 2.552 -2.841 13.036 1.00 0.00 H new ATOM 0 HG2 ARG B 22 4.439 -2.761 14.673 1.00 0.00 H new ATOM 0 HG3 ARG B 22 5.575 -2.555 13.355 1.00 0.00 H new ATOM 0 HD2 ARG B 22 4.337 -0.463 12.655 1.00 0.00 H new ATOM 0 HD3 ARG B 22 3.270 -0.658 14.032 1.00 0.00 H new ATOM 0 HE ARG B 22 4.968 0.042 15.489 1.00 0.00 H new ATOM 0 HH11 ARG B 22 6.382 -0.342 12.245 1.00 0.00 H new ATOM 0 HH12 ARG B 22 7.862 0.498 12.719 1.00 0.00 H new ATOM 0 HH21 ARG B 22 6.854 1.087 15.996 1.00 0.00 H new ATOM 0 HH22 ARG B 22 8.121 1.284 14.781 1.00 0.00 H new ATOM 652 N GLY B 23 2.912 -5.210 10.378 1.00 0.00 N ATOM 653 CA GLY B 23 1.940 -5.578 9.341 1.00 0.00 C ATOM 654 C GLY B 23 0.916 -4.474 9.069 1.00 0.00 C ATOM 655 O GLY B 23 0.967 -3.390 9.644 1.00 0.00 O ATOM 0 H GLY B 23 3.841 -5.020 10.002 1.00 0.00 H new ATOM 0 HA2 GLY B 23 2.471 -5.810 8.418 1.00 0.00 H new ATOM 0 HA3 GLY B 23 1.417 -6.485 9.645 1.00 0.00 H new ATOM 659 N HIS B 24 -0.045 -4.758 8.196 1.00 0.00 N ATOM 660 CA HIS B 24 -1.120 -3.834 7.809 1.00 0.00 C ATOM 661 C HIS B 24 -2.436 -4.581 7.514 1.00 0.00 C ATOM 662 O HIS B 24 -2.437 -5.787 7.249 1.00 0.00 O ATOM 663 CB HIS B 24 -0.646 -2.978 6.625 1.00 0.00 C ATOM 664 CG HIS B 24 -0.171 -3.788 5.452 1.00 0.00 C ATOM 665 ND1 HIS B 24 -0.983 -4.289 4.437 1.00 0.00 N ATOM 666 CD2 HIS B 24 1.128 -4.092 5.178 1.00 0.00 C ATOM 667 CE1 HIS B 24 -0.144 -4.885 3.573 1.00 0.00 C ATOM 668 NE2 HIS B 24 1.129 -4.796 3.996 1.00 0.00 N ATOM 0 H HIS B 24 -0.105 -5.659 7.722 1.00 0.00 H new ATOM 0 HA HIS B 24 -1.343 -3.170 8.644 1.00 0.00 H new ATOM 0 HB2 HIS B 24 -1.463 -2.332 6.304 1.00 0.00 H new ATOM 0 HB3 HIS B 24 0.162 -2.327 6.958 1.00 0.00 H new ATOM 0 HD2 HIS B 24 1.990 -3.831 5.773 1.00 0.00 H new ATOM 0 HE1 HIS B 24 -0.452 -5.371 2.659 1.00 0.00 H new ATOM 0 HE2 HIS B 24 1.948 -5.181 3.525 1.00 0.00 H new ATOM 676 N PHE B 25 -3.563 -3.867 7.582 1.00 0.00 N ATOM 677 CA PHE B 25 -4.905 -4.447 7.452 1.00 0.00 C ATOM 678 C PHE B 25 -5.329 -4.737 5.998 1.00 0.00 C ATOM 679 O PHE B 25 -6.291 -5.474 5.780 1.00 0.00 O ATOM 680 CB PHE B 25 -5.908 -3.551 8.197 1.00 0.00 C ATOM 681 CG PHE B 25 -5.897 -2.079 7.821 1.00 0.00 C ATOM 682 CD1 PHE B 25 -6.506 -1.648 6.626 1.00 0.00 C ATOM 683 CD2 PHE B 25 -5.301 -1.134 8.682 1.00 0.00 C ATOM 684 CE1 PHE B 25 -6.530 -0.281 6.298 1.00 0.00 C ATOM 685 CE2 PHE B 25 -5.342 0.234 8.360 1.00 0.00 C ATOM 686 CZ PHE B 25 -5.964 0.661 7.174 1.00 0.00 C ATOM 0 H PHE B 25 -3.571 -2.858 7.731 1.00 0.00 H new ATOM 0 HA PHE B 25 -4.889 -5.434 7.914 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.911 -3.942 8.025 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -5.713 -3.633 9.266 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -6.956 -2.370 5.960 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -4.813 -1.461 9.588 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -6.983 0.045 5.373 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -4.895 0.958 9.025 1.00 0.00 H new ATOM 0 HZ PHE B 25 -6.007 1.714 6.936 1.00 0.00 H new ATOM 696 N TYR B 26 -4.615 -4.210 4.996 1.00 0.00 N ATOM 697 CA TYR B 26 -4.816 -4.550 3.583 1.00 0.00 C ATOM 698 C TYR B 26 -4.099 -5.867 3.208 1.00 0.00 C ATOM 699 O TYR B 26 -2.990 -5.874 2.671 1.00 0.00 O ATOM 700 CB TYR B 26 -4.401 -3.364 2.695 1.00 0.00 C ATOM 701 CG TYR B 26 -4.417 -3.683 1.208 1.00 0.00 C ATOM 702 CD1 TYR B 26 -5.616 -4.053 0.567 1.00 0.00 C ATOM 703 CD2 TYR B 26 -3.211 -3.699 0.484 1.00 0.00 C ATOM 704 CE1 TYR B 26 -5.604 -4.441 -0.788 1.00 0.00 C ATOM 705 CE2 TYR B 26 -3.192 -4.059 -0.872 1.00 0.00 C ATOM 706 CZ TYR B 26 -4.390 -4.436 -1.515 1.00 0.00 C ATOM 707 OH TYR B 26 -4.370 -4.797 -2.829 1.00 0.00 O ATOM 0 H TYR B 26 -3.872 -3.527 5.146 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.876 -4.733 3.408 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.071 -2.526 2.886 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -3.399 -3.042 2.978 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.546 -4.039 1.115 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -2.289 -3.431 0.978 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.522 -4.742 -1.271 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -2.263 -4.048 -1.422 1.00 0.00 H new ATOM 0 HH TYR B 26 -3.895 -4.115 -3.348 1.00 0.00 H new ATOM 717 N THR B 27 -4.751 -7.004 3.481 1.00 0.00 N ATOM 718 CA THR B 27 -4.275 -8.352 3.122 1.00 0.00 C ATOM 719 C THR B 27 -5.219 -8.976 2.080 1.00 0.00 C ATOM 720 O THR B 27 -6.201 -9.618 2.467 1.00 0.00 O ATOM 721 CB THR B 27 -4.091 -9.223 4.375 1.00 0.00 C ATOM 722 OG1 THR B 27 -5.235 -9.165 5.203 1.00 0.00 O ATOM 723 CG2 THR B 27 -2.886 -8.733 5.187 1.00 0.00 C ATOM 0 H THR B 27 -5.646 -7.016 3.969 1.00 0.00 H new ATOM 0 HA THR B 27 -3.289 -8.282 2.662 1.00 0.00 H new ATOM 0 HB THR B 27 -3.932 -10.249 4.043 1.00 0.00 H new ATOM 0 HG1 THR B 27 -6.040 -9.287 4.658 1.00 0.00 H new ATOM 0 HG21 THR B 27 -2.766 -9.358 6.072 1.00 0.00 H new ATOM 0 HG22 THR B 27 -1.986 -8.793 4.575 1.00 0.00 H new ATOM 0 HG23 THR B 27 -3.049 -7.699 5.492 1.00 0.00 H new ATOM 731 N PRO B 28 -4.972 -8.765 0.768 1.00 0.00 N ATOM 732 CA PRO B 28 -5.838 -9.244 -0.307 1.00 0.00 C ATOM 733 C PRO B 28 -5.702 -10.755 -0.530 1.00 0.00 C ATOM 734 O PRO B 28 -4.688 -11.366 -0.189 1.00 0.00 O ATOM 735 CB PRO B 28 -5.409 -8.470 -1.559 1.00 0.00 C ATOM 736 CG PRO B 28 -3.928 -8.200 -1.307 1.00 0.00 C ATOM 737 CD PRO B 28 -3.876 -7.984 0.205 1.00 0.00 C ATOM 0 HA PRO B 28 -6.887 -9.077 -0.060 1.00 0.00 H new ATOM 0 HB2 PRO B 28 -5.564 -9.053 -2.467 1.00 0.00 H new ATOM 0 HB3 PRO B 28 -5.974 -7.545 -1.674 1.00 0.00 H new ATOM 0 HG2 PRO B 28 -3.305 -9.039 -1.617 1.00 0.00 H new ATOM 0 HG3 PRO B 28 -3.578 -7.324 -1.853 1.00 0.00 H new ATOM 0 HD2 PRO B 28 -2.918 -8.309 0.611 1.00 0.00 H new ATOM 0 HD3 PRO B 28 -3.985 -6.928 0.451 1.00 0.00 H new ATOM 745 N LYS B 29 -6.716 -11.351 -1.166 1.00 0.00 N ATOM 746 CA LYS B 29 -6.662 -12.740 -1.637 1.00 0.00 C ATOM 747 C LYS B 29 -5.749 -12.900 -2.863 1.00 0.00 C ATOM 748 O LYS B 29 -5.888 -12.175 -3.856 1.00 0.00 O ATOM 749 CB LYS B 29 -8.081 -13.247 -1.951 1.00 0.00 C ATOM 750 CG LYS B 29 -8.805 -13.644 -0.661 1.00 0.00 C ATOM 751 CD LYS B 29 -10.220 -14.190 -0.899 1.00 0.00 C ATOM 752 CE LYS B 29 -11.167 -13.122 -1.468 1.00 0.00 C ATOM 753 NZ LYS B 29 -12.546 -13.645 -1.640 1.00 0.00 N1+ ATOM 0 H LYS B 29 -7.599 -10.883 -1.369 1.00 0.00 H new ATOM 0 HA LYS B 29 -6.233 -13.343 -0.837 1.00 0.00 H new ATOM 0 HB2 LYS B 29 -8.645 -12.471 -2.468 1.00 0.00 H new ATOM 0 HB3 LYS B 29 -8.027 -14.103 -2.623 1.00 0.00 H new ATOM 0 HG2 LYS B 29 -8.216 -14.398 -0.140 1.00 0.00 H new ATOM 0 HG3 LYS B 29 -8.864 -12.776 -0.005 1.00 0.00 H new ATOM 0 HD2 LYS B 29 -10.171 -15.033 -1.588 1.00 0.00 H new ATOM 0 HD3 LYS B 29 -10.624 -14.568 0.040 1.00 0.00 H new ATOM 0 HE2 LYS B 29 -11.185 -12.260 -0.801 1.00 0.00 H new ATOM 0 HE3 LYS B 29 -10.787 -12.774 -2.429 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 -13.156 -12.896 -2.026 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 -12.532 -14.452 -2.296 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 -12.918 -13.954 -0.719 1.00 0.00 H new ATOM 767 N THR B 30 -4.860 -13.899 -2.802 1.00 0.00 N ATOM 768 CA THR B 30 -4.007 -14.361 -3.914 1.00 0.00 C ATOM 769 C THR B 30 -4.013 -15.890 -4.007 1.00 0.00 C ATOM 770 O THR B 30 -3.702 -16.557 -2.994 1.00 0.00 O ATOM 771 CB THR B 30 -2.562 -13.856 -3.773 1.00 0.00 C ATOM 772 OG1 THR B 30 -2.550 -12.455 -3.595 1.00 0.00 O ATOM 773 CG2 THR B 30 -1.717 -14.155 -5.013 1.00 0.00 C ATOM 774 OXT THR B 30 -4.367 -16.417 -5.085 1.00 0.00 O1- ATOM 0 H THR B 30 -4.706 -14.431 -1.945 1.00 0.00 H new ATOM 0 HA THR B 30 -4.425 -13.945 -4.830 1.00 0.00 H new ATOM 0 HB THR B 30 -2.141 -14.375 -2.912 1.00 0.00 H new ATOM 0 HG1 THR B 30 -1.625 -12.145 -3.505 1.00 0.00 H new ATOM 0 HG21 THR B 30 -0.705 -13.778 -4.863 1.00 0.00 H new ATOM 0 HG22 THR B 30 -1.683 -15.232 -5.179 1.00 0.00 H new ATOM 0 HG23 THR B 30 -2.160 -13.668 -5.882 1.00 0.00 H new TER 782 THR B 30