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 Set 2.1: A 5 GLN : amide:sc= 0.519 X(o=1.1,f=0.99) USER MOD Set 2.2: A 19 TYR OH : rot -4:sc= 0.574 USER MOD Single : A 1 GLY N :NH3+ -167:sc= 0.921 (180deg=0.824) USER MOD Single : A 8 THR OG1 : rot -26:sc= 1.23 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 1.15 K(o=1.1,f=-3.2!) USER MOD Single : A 18 ASN : amide:sc= 0.663 K(o=0.66,f=0) USER MOD Single : A 21 ASN : amide:sc= -0.392 X(o=-0.39,f=-0.12) USER MOD Single : B 1 PHE N :NH3+ -147:sc= 0.296 (180deg=0.0287) USER MOD Single : B 3 ASN : amide:sc= 0.00734 K(o=0.0073,f=-1.5!) USER MOD Single : B 4 GLN : amide:sc= 0.997 K(o=1,f=-3.9!) USER MOD Single : B 5 HIS : no HD1:sc= -0.328 K(o=-0.33,f=-3.2!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.0348 X(o=-0.035,f=0) USER MOD Single : B 16 TYR OH : rot 2:sc= 1.22 USER MOD Single : B 24 HIS : no HD1:sc= -1.78 X(o=-1.8,f=-2.2) USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 50:sc= 0.0809 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 -11.997 4.002 -1.159 1.00 0.00 N ATOM 2 CA GLY A 1 -11.079 3.145 -0.373 1.00 0.00 C ATOM 3 C GLY A 1 -9.679 3.093 -0.970 1.00 0.00 C ATOM 4 O GLY A 1 -9.431 3.638 -2.044 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.859 4.185 -0.607 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.528 4.904 -1.377 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.249 3.520 -2.045 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.022 3.520 0.649 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.486 2.135 -0.319 1.00 0.00 H new ATOM 10 N ILE A 2 -8.742 2.414 -0.292 1.00 0.00 N ATOM 11 CA ILE A 2 -7.292 2.389 -0.621 1.00 0.00 C ATOM 12 C ILE A 2 -6.985 1.985 -2.075 1.00 0.00 C ATOM 13 O ILE A 2 -6.108 2.580 -2.703 1.00 0.00 O ATOM 14 CB ILE A 2 -6.542 1.500 0.408 1.00 0.00 C ATOM 15 CG1 ILE A 2 -5.013 1.659 0.259 1.00 0.00 C ATOM 16 CG2 ILE A 2 -6.960 0.017 0.341 1.00 0.00 C ATOM 17 CD1 ILE A 2 -4.194 0.844 1.264 1.00 0.00 C ATOM 0 H ILE A 2 -8.969 1.848 0.525 1.00 0.00 H new ATOM 0 HA ILE A 2 -6.926 3.413 -0.546 1.00 0.00 H new ATOM 0 HB ILE A 2 -6.833 1.853 1.397 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -4.725 1.364 -0.750 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -4.757 2.713 0.369 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -6.401 -0.552 1.084 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -8.027 -0.070 0.545 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -6.747 -0.376 -0.653 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -3.131 1.013 1.090 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.449 1.154 2.277 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.418 -0.216 1.141 1.00 0.00 H new ATOM 29 N VAL A 3 -7.745 1.042 -2.632 1.00 0.00 N ATOM 30 CA VAL A 3 -7.570 0.513 -4.003 1.00 0.00 C ATOM 31 C VAL A 3 -7.879 1.575 -5.081 1.00 0.00 C ATOM 32 O VAL A 3 -7.398 1.473 -6.209 1.00 0.00 O ATOM 33 CB VAL A 3 -8.414 -0.773 -4.216 1.00 0.00 C ATOM 34 CG1 VAL A 3 -8.163 -1.443 -5.580 1.00 0.00 C ATOM 35 CG2 VAL A 3 -8.109 -1.820 -3.128 1.00 0.00 C ATOM 0 H VAL A 3 -8.523 0.607 -2.136 1.00 0.00 H new ATOM 0 HA VAL A 3 -6.519 0.248 -4.114 1.00 0.00 H new ATOM 0 HB VAL A 3 -9.452 -0.444 -4.168 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.783 -2.336 -5.666 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -8.416 -0.747 -6.379 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.112 -1.722 -5.661 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.713 -2.711 -3.301 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.052 -2.086 -3.165 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -8.345 -1.406 -2.148 1.00 0.00 H new ATOM 45 N GLU A 4 -8.641 2.617 -4.730 1.00 0.00 N ATOM 46 CA GLU A 4 -9.043 3.720 -5.613 1.00 0.00 C ATOM 47 C GLU A 4 -8.182 4.987 -5.406 1.00 0.00 C ATOM 48 O GLU A 4 -8.394 5.994 -6.088 1.00 0.00 O ATOM 49 CB GLU A 4 -10.517 4.067 -5.328 1.00 0.00 C ATOM 50 CG GLU A 4 -11.491 2.891 -5.498 1.00 0.00 C ATOM 51 CD GLU A 4 -12.880 3.264 -4.964 1.00 0.00 C ATOM 52 OE1 GLU A 4 -13.047 3.304 -3.721 1.00 0.00 O1- ATOM 53 OE2 GLU A 4 -13.804 3.517 -5.774 1.00 0.00 O ATOM 0 H GLU A 4 -9.010 2.720 -3.785 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.902 3.391 -6.643 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.598 4.445 -4.309 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -10.822 4.875 -5.993 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -11.561 2.618 -6.551 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -11.113 2.018 -4.967 1.00 0.00 H new ATOM 60 N GLN A 5 -7.252 4.974 -4.441 1.00 0.00 N ATOM 61 CA GLN A 5 -6.614 6.179 -3.894 1.00 0.00 C ATOM 62 C GLN A 5 -5.089 6.036 -3.792 1.00 0.00 C ATOM 63 O GLN A 5 -4.357 6.891 -4.289 1.00 0.00 O ATOM 64 CB GLN A 5 -7.255 6.444 -2.517 1.00 0.00 C ATOM 65 CG GLN A 5 -6.708 7.690 -1.805 1.00 0.00 C ATOM 66 CD GLN A 5 -7.434 7.934 -0.481 1.00 0.00 C ATOM 67 OE1 GLN A 5 -7.142 7.327 0.543 1.00 0.00 O ATOM 68 NE2 GLN A 5 -8.426 8.804 -0.445 1.00 0.00 N ATOM 0 H GLN A 5 -6.917 4.112 -4.012 1.00 0.00 H new ATOM 0 HA GLN A 5 -6.777 7.024 -4.563 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -8.332 6.554 -2.644 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -7.096 5.574 -1.880 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.641 7.567 -1.620 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -6.822 8.561 -2.451 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -8.684 9.319 -1.287 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -8.935 8.962 0.425 1.00 0.00 H new ATOM 77 N CYS A 6 -4.604 4.963 -3.160 1.00 0.00 N ATOM 78 CA CYS A 6 -3.178 4.645 -3.035 1.00 0.00 C ATOM 79 C CYS A 6 -2.750 3.636 -4.110 1.00 0.00 C ATOM 80 O CYS A 6 -1.742 3.842 -4.786 1.00 0.00 O ATOM 81 CB CYS A 6 -2.952 4.104 -1.620 1.00 0.00 C ATOM 82 SG CYS A 6 -1.254 3.721 -1.116 1.00 0.00 S ATOM 0 H CYS A 6 -5.207 4.274 -2.710 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.566 5.534 -3.190 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.353 4.833 -0.916 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.545 3.196 -1.511 1.00 0.00 H new ATOM 87 N CYS A 7 -3.537 2.573 -4.331 1.00 0.00 N ATOM 88 CA CYS A 7 -3.319 1.651 -5.456 1.00 0.00 C ATOM 89 C CYS A 7 -3.672 2.355 -6.780 1.00 0.00 C ATOM 90 O CYS A 7 -4.676 3.070 -6.844 1.00 0.00 O ATOM 91 CB CYS A 7 -4.130 0.362 -5.257 1.00 0.00 C ATOM 92 SG CYS A 7 -3.343 -1.241 -5.569 1.00 0.00 S ATOM 0 H CYS A 7 -4.334 2.330 -3.743 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.267 1.367 -5.497 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.488 0.356 -4.227 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.008 0.426 -5.899 1.00 0.00 H new ATOM 97 N THR A 8 -2.837 2.171 -7.811 1.00 0.00 N ATOM 98 CA THR A 8 -2.940 2.701 -9.196 1.00 0.00 C ATOM 99 C THR A 8 -2.554 4.182 -9.328 1.00 0.00 C ATOM 100 O THR A 8 -2.703 4.765 -10.400 1.00 0.00 O ATOM 101 CB THR A 8 -4.283 2.400 -9.900 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.331 3.207 -9.417 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.704 0.932 -9.790 1.00 0.00 C ATOM 0 H THR A 8 -1.999 1.601 -7.699 1.00 0.00 H new ATOM 0 HA THR A 8 -2.183 2.131 -9.735 1.00 0.00 H new ATOM 0 HB THR A 8 -4.101 2.630 -10.950 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.136 3.480 -8.496 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.654 0.786 -10.304 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.943 0.300 -10.248 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.815 0.663 -8.740 1.00 0.00 H new ATOM 111 N SER A 9 -2.037 4.796 -8.265 1.00 0.00 N ATOM 112 CA SER A 9 -1.595 6.198 -8.226 1.00 0.00 C ATOM 113 C SER A 9 -0.265 6.341 -7.457 1.00 0.00 C ATOM 114 O SER A 9 0.232 5.373 -6.875 1.00 0.00 O ATOM 115 CB SER A 9 -2.690 7.064 -7.583 1.00 0.00 C ATOM 116 OG SER A 9 -2.464 8.444 -7.855 1.00 0.00 O ATOM 0 H SER A 9 -1.908 4.318 -7.373 1.00 0.00 H new ATOM 0 HA SER A 9 -1.422 6.539 -9.247 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.667 6.768 -7.966 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.706 6.898 -6.506 1.00 0.00 H new ATOM 0 HG SER A 9 -3.172 8.980 -7.439 1.00 0.00 H new ATOM 122 N ILE A 10 0.321 7.545 -7.427 1.00 0.00 N ATOM 123 CA ILE A 10 1.530 7.827 -6.634 1.00 0.00 C ATOM 124 C ILE A 10 1.182 7.763 -5.140 1.00 0.00 C ATOM 125 O ILE A 10 0.392 8.571 -4.643 1.00 0.00 O ATOM 126 CB ILE A 10 2.166 9.190 -7.003 1.00 0.00 C ATOM 127 CG1 ILE A 10 2.508 9.336 -8.505 1.00 0.00 C ATOM 128 CG2 ILE A 10 3.423 9.445 -6.146 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.506 8.308 -9.055 1.00 0.00 C ATOM 0 H ILE A 10 -0.026 8.350 -7.949 1.00 0.00 H new ATOM 0 HA ILE A 10 2.277 7.068 -6.865 1.00 0.00 H new ATOM 0 HB ILE A 10 1.407 9.943 -6.788 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.584 9.264 -9.079 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.911 10.335 -8.673 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.859 10.407 -6.417 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.148 9.455 -5.091 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.151 8.654 -6.324 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.677 8.498 -10.115 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.449 8.391 -8.515 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.102 7.304 -8.927 1.00 0.00 H new ATOM 141 N CYS A 11 1.792 6.818 -4.421 1.00 0.00 N ATOM 142 CA CYS A 11 1.581 6.615 -2.986 1.00 0.00 C ATOM 143 C CYS A 11 2.918 6.367 -2.272 1.00 0.00 C ATOM 144 O CYS A 11 3.449 5.257 -2.269 1.00 0.00 O ATOM 145 CB CYS A 11 0.559 5.488 -2.785 1.00 0.00 C ATOM 146 SG CYS A 11 -0.202 5.464 -1.142 1.00 0.00 S ATOM 0 H CYS A 11 2.458 6.161 -4.827 1.00 0.00 H new ATOM 0 HA CYS A 11 1.167 7.514 -2.530 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.225 5.585 -3.536 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.050 4.531 -2.960 1.00 0.00 H new ATOM 151 N SER A 12 3.498 7.423 -1.710 1.00 0.00 N ATOM 152 CA SER A 12 4.801 7.401 -1.025 1.00 0.00 C ATOM 153 C SER A 12 4.678 7.055 0.474 1.00 0.00 C ATOM 154 O SER A 12 3.571 6.948 1.004 1.00 0.00 O ATOM 155 CB SER A 12 5.468 8.771 -1.206 1.00 0.00 C ATOM 156 OG SER A 12 5.702 9.041 -2.581 1.00 0.00 O ATOM 0 H SER A 12 3.068 8.348 -1.715 1.00 0.00 H new ATOM 0 HA SER A 12 5.410 6.615 -1.471 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.833 9.548 -0.781 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.411 8.796 -0.660 1.00 0.00 H new ATOM 0 HG SER A 12 6.126 9.920 -2.674 1.00 0.00 H new ATOM 162 N LEU A 13 5.803 6.901 1.187 1.00 0.00 N ATOM 163 CA LEU A 13 5.850 6.456 2.595 1.00 0.00 C ATOM 164 C LEU A 13 4.887 7.190 3.539 1.00 0.00 C ATOM 165 O LEU A 13 4.204 6.561 4.344 1.00 0.00 O ATOM 166 CB LEU A 13 7.310 6.503 3.090 1.00 0.00 C ATOM 167 CG LEU A 13 7.996 7.892 3.126 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.974 8.508 4.536 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.459 7.779 2.671 1.00 0.00 C ATOM 0 H LEU A 13 6.727 7.085 0.796 1.00 0.00 H new ATOM 0 HA LEU A 13 5.485 5.429 2.617 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.340 6.084 4.096 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.905 5.848 2.454 1.00 0.00 H new ATOM 0 HG LEU A 13 7.435 8.537 2.450 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.465 9.481 4.516 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.942 8.629 4.864 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.500 7.851 5.229 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.927 8.763 2.702 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.995 7.101 3.335 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.494 7.392 1.653 1.00 0.00 H new ATOM 181 N TYR A 14 4.778 8.511 3.410 1.00 0.00 N ATOM 182 CA TYR A 14 3.926 9.347 4.262 1.00 0.00 C ATOM 183 C TYR A 14 2.422 9.222 3.953 1.00 0.00 C ATOM 184 O TYR A 14 1.588 9.511 4.810 1.00 0.00 O ATOM 185 CB TYR A 14 4.378 10.807 4.121 1.00 0.00 C ATOM 186 CG TYR A 14 4.610 11.270 2.696 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.516 11.638 1.893 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.908 11.264 2.151 1.00 0.00 C ATOM 189 CE1 TYR A 14 3.708 11.970 0.541 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.114 11.631 0.809 1.00 0.00 C ATOM 191 CZ TYR A 14 5.013 11.996 -0.001 1.00 0.00 C ATOM 192 OH TYR A 14 5.204 12.340 -1.306 1.00 0.00 O ATOM 0 H TYR A 14 5.285 9.041 2.701 1.00 0.00 H new ATOM 0 HA TYR A 14 4.044 8.995 5.287 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.626 11.450 4.579 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.300 10.943 4.686 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.523 11.666 2.317 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.748 10.977 2.765 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.859 12.205 -0.083 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.112 11.634 0.397 1.00 0.00 H new ATOM 0 HH TYR A 14 6.161 12.308 -1.516 1.00 0.00 H new ATOM 202 N GLN A 15 2.075 8.783 2.741 1.00 0.00 N ATOM 203 CA GLN A 15 0.712 8.434 2.338 1.00 0.00 C ATOM 204 C GLN A 15 0.407 7.001 2.797 1.00 0.00 C ATOM 205 O GLN A 15 -0.612 6.780 3.446 1.00 0.00 O ATOM 206 CB GLN A 15 0.610 8.546 0.809 1.00 0.00 C ATOM 207 CG GLN A 15 0.543 9.965 0.235 1.00 0.00 C ATOM 208 CD GLN A 15 0.789 9.911 -1.273 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.922 9.853 -1.735 1.00 0.00 O ATOM 210 NE2 GLN A 15 -0.237 9.820 -2.093 1.00 0.00 N ATOM 0 H GLN A 15 2.755 8.657 1.991 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.011 9.109 2.795 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.470 8.040 0.371 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.278 8.004 0.485 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.432 10.407 0.441 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.289 10.599 0.714 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.188 9.866 -1.727 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.081 9.703 -3.094 1.00 0.00 H new ATOM 219 N LEU A 16 1.314 6.051 2.537 1.00 0.00 N ATOM 220 CA LEU A 16 1.226 4.642 2.918 1.00 0.00 C ATOM 221 C LEU A 16 1.044 4.439 4.427 1.00 0.00 C ATOM 222 O LEU A 16 0.300 3.552 4.845 1.00 0.00 O ATOM 223 CB LEU A 16 2.512 3.954 2.426 1.00 0.00 C ATOM 224 CG LEU A 16 2.561 3.707 0.907 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.982 3.316 0.496 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.620 2.576 0.489 1.00 0.00 C ATOM 0 H LEU A 16 2.173 6.259 2.028 1.00 0.00 H new ATOM 0 HA LEU A 16 0.340 4.204 2.458 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.368 4.566 2.710 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.618 2.999 2.941 1.00 0.00 H new ATOM 0 HG LEU A 16 2.250 4.629 0.416 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.015 3.142 -0.579 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.670 4.121 0.754 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.275 2.406 1.020 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.682 2.431 -0.590 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.910 1.656 0.996 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.597 2.834 0.762 1.00 0.00 H new ATOM 238 N GLU A 17 1.680 5.272 5.254 1.00 0.00 N ATOM 239 CA GLU A 17 1.580 5.187 6.712 1.00 0.00 C ATOM 240 C GLU A 17 0.135 5.342 7.229 1.00 0.00 C ATOM 241 O GLU A 17 -0.223 4.768 8.259 1.00 0.00 O ATOM 242 CB GLU A 17 2.499 6.240 7.345 1.00 0.00 C ATOM 243 CG GLU A 17 2.762 5.945 8.825 1.00 0.00 C ATOM 244 CD GLU A 17 3.775 6.937 9.417 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.373 8.061 9.802 1.00 0.00 O1- ATOM 246 OE2 GLU A 17 4.978 6.597 9.513 1.00 0.00 O ATOM 0 H GLU A 17 2.282 6.028 4.929 1.00 0.00 H new ATOM 0 HA GLU A 17 1.899 4.187 7.006 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.446 6.268 6.806 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.046 7.226 7.245 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.826 6.001 9.382 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.138 4.928 8.935 1.00 0.00 H new ATOM 253 N ASN A 18 -0.729 6.049 6.495 1.00 0.00 N ATOM 254 CA ASN A 18 -2.154 6.193 6.834 1.00 0.00 C ATOM 255 C ASN A 18 -2.939 4.865 6.797 1.00 0.00 C ATOM 256 O ASN A 18 -4.025 4.783 7.374 1.00 0.00 O ATOM 257 CB ASN A 18 -2.819 7.211 5.897 1.00 0.00 C ATOM 258 CG ASN A 18 -2.248 8.611 6.065 1.00 0.00 C ATOM 259 OD1 ASN A 18 -2.601 9.352 6.976 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.339 8.996 5.195 1.00 0.00 N ATOM 0 H ASN A 18 -0.461 6.542 5.643 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.185 6.545 7.865 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.688 6.890 4.864 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.891 7.233 6.091 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.918 9.922 5.273 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.055 8.369 4.442 1.00 0.00 H new ATOM 267 N TYR A 19 -2.399 3.826 6.148 1.00 0.00 N ATOM 268 CA TYR A 19 -2.981 2.479 6.088 1.00 0.00 C ATOM 269 C TYR A 19 -2.189 1.463 6.942 1.00 0.00 C ATOM 270 O TYR A 19 -2.458 0.259 6.906 1.00 0.00 O ATOM 271 CB TYR A 19 -3.122 2.036 4.625 1.00 0.00 C ATOM 272 CG TYR A 19 -3.517 3.141 3.657 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.853 3.577 3.549 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.520 3.765 2.887 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.183 4.633 2.674 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.835 4.824 2.020 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.173 5.263 1.909 1.00 0.00 C ATOM 278 OH TYR A 19 -4.477 6.289 1.066 1.00 0.00 O ATOM 0 H TYR A 19 -1.520 3.901 5.636 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.978 2.514 6.527 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.175 1.607 4.297 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.867 1.242 4.571 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.625 3.102 4.137 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.498 3.425 2.963 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.208 4.961 2.588 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.058 5.300 1.441 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.447 6.432 1.061 1.00 0.00 H new ATOM 288 N CYS A 20 -1.214 1.942 7.726 1.00 0.00 N ATOM 289 CA CYS A 20 -0.535 1.157 8.764 1.00 0.00 C ATOM 290 C CYS A 20 -1.449 0.946 9.996 1.00 0.00 C ATOM 291 O CYS A 20 -2.482 1.605 10.140 1.00 0.00 O ATOM 292 CB CYS A 20 0.803 1.834 9.107 1.00 0.00 C ATOM 293 SG CYS A 20 1.946 0.934 10.196 1.00 0.00 S ATOM 0 H CYS A 20 -0.870 2.900 7.655 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.317 0.156 8.392 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.323 2.042 8.172 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.584 2.796 9.571 1.00 0.00 H new ATOM 298 N ASN A 21 -1.082 0.024 10.893 1.00 0.00 N ATOM 299 CA ASN A 21 -1.806 -0.256 12.147 1.00 0.00 C ATOM 300 C ASN A 21 -2.002 0.983 13.050 1.00 0.00 C ATOM 301 O ASN A 21 -1.163 1.895 13.104 1.00 0.00 O ATOM 302 CB ASN A 21 -1.143 -1.416 12.902 1.00 0.00 C ATOM 303 CG ASN A 21 0.292 -1.165 13.167 1.00 0.00 C ATOM 304 OD1 ASN A 21 0.716 -0.418 14.039 1.00 0.00 O ATOM 305 ND2 ASN A 21 1.075 -1.769 12.334 1.00 0.00 N ATOM 0 H ASN A 21 -0.257 -0.563 10.769 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.815 -0.554 11.861 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.662 -1.576 13.847 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.248 -2.332 12.321 1.00 0.00 H new ATOM 0 HD21 ASN A 21 2.084 -1.630 12.390 1.00 0.00 H new ATOM 0 HD22 ASN A 21 0.684 -2.384 11.621 1.00 0.00 H new TER 312 ASN A 21 ATOM 313 N PHE B 1 10.951 0.012 -2.839 1.00 0.00 N ATOM 314 CA PHE B 1 10.086 0.737 -3.768 1.00 0.00 C ATOM 315 C PHE B 1 10.448 2.235 -3.874 1.00 0.00 C ATOM 316 O PHE B 1 11.244 2.755 -3.086 1.00 0.00 O ATOM 317 CB PHE B 1 8.613 0.492 -3.403 1.00 0.00 C ATOM 318 CG PHE B 1 8.127 1.282 -2.209 1.00 0.00 C ATOM 319 CD1 PHE B 1 8.438 0.856 -0.907 1.00 0.00 C ATOM 320 CD2 PHE B 1 7.382 2.456 -2.405 1.00 0.00 C ATOM 321 CE1 PHE B 1 7.993 1.599 0.201 1.00 0.00 C ATOM 322 CE2 PHE B 1 6.945 3.206 -1.302 1.00 0.00 C ATOM 323 CZ PHE B 1 7.251 2.776 0.001 1.00 0.00 C ATOM 0 H1 PHE B 1 11.081 -0.964 -3.175 1.00 0.00 H new ATOM 0 H2 PHE B 1 11.875 0.485 -2.784 1.00 0.00 H new ATOM 0 H3 PHE B 1 10.513 -0.002 -1.896 1.00 0.00 H new ATOM 0 HA PHE B 1 10.251 0.345 -4.772 1.00 0.00 H new ATOM 0 HB2 PHE B 1 7.992 0.739 -4.264 1.00 0.00 H new ATOM 0 HB3 PHE B 1 8.473 -0.570 -3.202 1.00 0.00 H new ATOM 0 HD1 PHE B 1 9.019 -0.042 -0.757 1.00 0.00 H new ATOM 0 HD2 PHE B 1 7.145 2.783 -3.407 1.00 0.00 H new ATOM 0 HE1 PHE B 1 8.221 1.266 1.203 1.00 0.00 H new ATOM 0 HE2 PHE B 1 6.375 4.111 -1.454 1.00 0.00 H new ATOM 0 HZ PHE B 1 6.915 3.352 0.851 1.00 0.00 H new ATOM 333 N VAL B 2 9.867 2.925 -4.859 1.00 0.00 N ATOM 334 CA VAL B 2 10.092 4.345 -5.202 1.00 0.00 C ATOM 335 C VAL B 2 8.732 5.069 -5.228 1.00 0.00 C ATOM 336 O VAL B 2 7.691 4.416 -5.275 1.00 0.00 O ATOM 337 CB VAL B 2 10.821 4.442 -6.575 1.00 0.00 C ATOM 338 CG1 VAL B 2 11.189 5.879 -6.987 1.00 0.00 C ATOM 339 CG2 VAL B 2 12.128 3.621 -6.577 1.00 0.00 C ATOM 0 H VAL B 2 9.185 2.488 -5.479 1.00 0.00 H new ATOM 0 HA VAL B 2 10.726 4.825 -4.456 1.00 0.00 H new ATOM 0 HB VAL B 2 10.100 4.046 -7.290 1.00 0.00 H new ATOM 0 HG11 VAL B 2 11.693 5.863 -7.953 1.00 0.00 H new ATOM 0 HG12 VAL B 2 10.283 6.480 -7.061 1.00 0.00 H new ATOM 0 HG13 VAL B 2 11.852 6.313 -6.239 1.00 0.00 H new ATOM 0 HG21 VAL B 2 12.612 3.710 -7.550 1.00 0.00 H new ATOM 0 HG22 VAL B 2 12.796 3.999 -5.803 1.00 0.00 H new ATOM 0 HG23 VAL B 2 11.900 2.574 -6.380 1.00 0.00 H new ATOM 349 N ASN B 3 8.700 6.407 -5.221 1.00 0.00 N ATOM 350 CA ASN B 3 7.486 7.166 -5.556 1.00 0.00 C ATOM 351 C ASN B 3 7.020 6.830 -6.991 1.00 0.00 C ATOM 352 O ASN B 3 7.626 7.250 -7.978 1.00 0.00 O ATOM 353 CB ASN B 3 7.701 8.674 -5.321 1.00 0.00 C ATOM 354 CG ASN B 3 8.855 9.292 -6.112 1.00 0.00 C ATOM 355 OD1 ASN B 3 10.023 9.020 -5.858 1.00 0.00 O ATOM 356 ND2 ASN B 3 8.573 10.155 -7.073 1.00 0.00 N ATOM 0 H ASN B 3 9.504 6.990 -4.986 1.00 0.00 H new ATOM 0 HA ASN B 3 6.678 6.868 -4.888 1.00 0.00 H new ATOM 0 HB2 ASN B 3 6.782 9.201 -5.576 1.00 0.00 H new ATOM 0 HB3 ASN B 3 7.879 8.839 -4.258 1.00 0.00 H new ATOM 0 HD21 ASN B 3 9.327 10.594 -7.602 1.00 0.00 H new ATOM 0 HD22 ASN B 3 7.602 10.382 -7.285 1.00 0.00 H new ATOM 363 N GLN B 4 5.965 6.016 -7.105 1.00 0.00 N ATOM 364 CA GLN B 4 5.548 5.351 -8.342 1.00 0.00 C ATOM 365 C GLN B 4 4.097 4.866 -8.230 1.00 0.00 C ATOM 366 O GLN B 4 3.515 4.869 -7.144 1.00 0.00 O ATOM 367 CB GLN B 4 6.523 4.197 -8.680 1.00 0.00 C ATOM 368 CG GLN B 4 6.332 2.923 -7.830 1.00 0.00 C ATOM 369 CD GLN B 4 7.569 2.021 -7.838 1.00 0.00 C ATOM 370 OE1 GLN B 4 8.223 1.794 -6.826 1.00 0.00 O ATOM 371 NE2 GLN B 4 7.965 1.490 -8.977 1.00 0.00 N ATOM 0 H GLN B 4 5.360 5.796 -6.314 1.00 0.00 H new ATOM 0 HA GLN B 4 5.585 6.066 -9.164 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.406 3.937 -9.732 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.545 4.553 -8.552 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.100 3.207 -6.803 1.00 0.00 H new ATOM 0 HG3 GLN B 4 5.476 2.363 -8.207 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.437 1.665 -9.832 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.800 0.904 -9.004 1.00 0.00 H new ATOM 380 N HIS B 5 3.515 4.429 -9.350 1.00 0.00 N ATOM 381 CA HIS B 5 2.135 3.934 -9.430 1.00 0.00 C ATOM 382 C HIS B 5 1.988 2.499 -8.877 1.00 0.00 C ATOM 383 O HIS B 5 1.781 1.537 -9.626 1.00 0.00 O ATOM 384 CB HIS B 5 1.632 4.091 -10.874 1.00 0.00 C ATOM 385 CG HIS B 5 1.515 5.531 -11.297 1.00 0.00 C ATOM 386 ND1 HIS B 5 0.531 6.415 -10.854 1.00 0.00 N ATOM 387 CD2 HIS B 5 2.346 6.189 -12.155 1.00 0.00 C ATOM 388 CE1 HIS B 5 0.789 7.583 -11.460 1.00 0.00 C ATOM 389 NE2 HIS B 5 1.875 7.480 -12.248 1.00 0.00 N ATOM 0 H HIS B 5 4.000 4.408 -10.247 1.00 0.00 H new ATOM 0 HA HIS B 5 1.498 4.536 -8.782 1.00 0.00 H new ATOM 0 HB2 HIS B 5 2.313 3.573 -11.549 1.00 0.00 H new ATOM 0 HB3 HIS B 5 0.659 3.609 -10.970 1.00 0.00 H new ATOM 0 HD2 HIS B 5 3.206 5.778 -12.663 1.00 0.00 H new ATOM 0 HE1 HIS B 5 0.205 8.483 -11.333 1.00 0.00 H new ATOM 0 HE2 HIS B 5 2.278 8.226 -12.814 1.00 0.00 H new ATOM 397 N LEU B 6 2.132 2.350 -7.555 1.00 0.00 N ATOM 398 CA LEU B 6 2.031 1.075 -6.832 1.00 0.00 C ATOM 399 C LEU B 6 0.658 0.421 -7.033 1.00 0.00 C ATOM 400 O LEU B 6 -0.361 1.089 -6.865 1.00 0.00 O ATOM 401 CB LEU B 6 2.236 1.316 -5.324 1.00 0.00 C ATOM 402 CG LEU B 6 3.597 1.880 -4.874 1.00 0.00 C ATOM 403 CD1 LEU B 6 3.526 2.087 -3.359 1.00 0.00 C ATOM 404 CD2 LEU B 6 4.756 0.931 -5.202 1.00 0.00 C ATOM 0 H LEU B 6 2.328 3.138 -6.938 1.00 0.00 H new ATOM 0 HA LEU B 6 2.800 0.411 -7.227 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.459 2.000 -4.984 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.076 0.370 -4.807 1.00 0.00 H new ATOM 0 HG LEU B 6 3.788 2.813 -5.405 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.475 2.487 -3.002 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.725 2.788 -3.125 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.327 1.133 -2.870 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.694 1.372 -4.866 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.601 -0.021 -4.695 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.798 0.766 -6.279 1.00 0.00 H new ATOM 416 N CYS B 7 0.631 -0.889 -7.303 1.00 0.00 N ATOM 417 CA CYS B 7 -0.560 -1.767 -7.304 1.00 0.00 C ATOM 418 C CYS B 7 -0.207 -3.217 -7.696 1.00 0.00 C ATOM 419 O CYS B 7 0.812 -3.445 -8.351 1.00 0.00 O ATOM 420 CB CYS B 7 -1.705 -1.235 -8.198 1.00 0.00 C ATOM 421 SG CYS B 7 -3.376 -1.609 -7.583 1.00 0.00 S ATOM 0 H CYS B 7 1.482 -1.399 -7.540 1.00 0.00 H new ATOM 0 HA CYS B 7 -0.923 -1.764 -6.276 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.601 -0.154 -8.296 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -1.596 -1.658 -9.197 1.00 0.00 H new ATOM 426 N GLY B 8 -1.052 -4.185 -7.313 1.00 0.00 N ATOM 427 CA GLY B 8 -1.114 -5.544 -7.889 1.00 0.00 C ATOM 428 C GLY B 8 0.217 -6.303 -8.008 1.00 0.00 C ATOM 429 O GLY B 8 0.638 -6.615 -9.119 1.00 0.00 O ATOM 0 H GLY B 8 -1.735 -4.043 -6.569 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -1.793 -6.141 -7.281 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -1.555 -5.473 -8.883 1.00 0.00 H new ATOM 433 N SER B 9 0.924 -6.640 -6.929 1.00 0.00 N ATOM 434 CA SER B 9 0.578 -6.443 -5.507 1.00 0.00 C ATOM 435 C SER B 9 1.508 -5.434 -4.801 1.00 0.00 C ATOM 436 O SER B 9 1.530 -5.365 -3.574 1.00 0.00 O ATOM 437 CB SER B 9 0.612 -7.798 -4.777 1.00 0.00 C ATOM 438 OG SER B 9 -0.315 -8.719 -5.343 1.00 0.00 O ATOM 0 H SER B 9 1.831 -7.097 -7.027 1.00 0.00 H new ATOM 0 HA SER B 9 -0.427 -6.022 -5.470 1.00 0.00 H new ATOM 0 HB2 SER B 9 1.618 -8.215 -4.828 1.00 0.00 H new ATOM 0 HB3 SER B 9 0.381 -7.650 -3.722 1.00 0.00 H new ATOM 0 HG SER B 9 -0.268 -9.570 -4.859 1.00 0.00 H new ATOM 444 N HIS B 10 2.278 -4.636 -5.557 1.00 0.00 N ATOM 445 CA HIS B 10 3.352 -3.736 -5.087 1.00 0.00 C ATOM 446 C HIS B 10 2.971 -2.878 -3.858 1.00 0.00 C ATOM 447 O HIS B 10 3.785 -2.642 -2.967 1.00 0.00 O ATOM 448 CB HIS B 10 3.745 -2.836 -6.278 1.00 0.00 C ATOM 449 CG HIS B 10 5.175 -2.358 -6.317 1.00 0.00 C ATOM 450 ND1 HIS B 10 5.791 -1.814 -7.447 1.00 0.00 N ATOM 451 CD2 HIS B 10 6.074 -2.366 -5.291 1.00 0.00 C ATOM 452 CE1 HIS B 10 7.046 -1.516 -7.071 1.00 0.00 C ATOM 453 NE2 HIS B 10 7.247 -1.839 -5.782 1.00 0.00 N ATOM 0 H HIS B 10 2.164 -4.597 -6.570 1.00 0.00 H new ATOM 0 HA HIS B 10 4.185 -4.350 -4.745 1.00 0.00 H new ATOM 0 HB2 HIS B 10 3.542 -3.382 -7.199 1.00 0.00 H new ATOM 0 HB3 HIS B 10 3.093 -1.962 -6.275 1.00 0.00 H new ATOM 0 HD2 HIS B 10 5.899 -2.719 -4.285 1.00 0.00 H new ATOM 0 HE1 HIS B 10 7.792 -1.077 -7.717 1.00 0.00 H new ATOM 0 HE2 HIS B 10 8.115 -1.716 -5.260 1.00 0.00 H new ATOM 461 N LEU B 11 1.696 -2.482 -3.783 1.00 0.00 N ATOM 462 CA LEU B 11 1.052 -1.792 -2.661 1.00 0.00 C ATOM 463 C LEU B 11 1.275 -2.512 -1.319 1.00 0.00 C ATOM 464 O LEU B 11 1.638 -1.880 -0.333 1.00 0.00 O ATOM 465 CB LEU B 11 -0.453 -1.698 -3.010 1.00 0.00 C ATOM 466 CG LEU B 11 -1.229 -0.487 -2.465 1.00 0.00 C ATOM 467 CD1 LEU B 11 -1.253 -0.383 -0.940 1.00 0.00 C ATOM 468 CD2 LEU B 11 -0.661 0.801 -3.055 1.00 0.00 C ATOM 0 H LEU B 11 1.046 -2.645 -4.552 1.00 0.00 H new ATOM 0 HA LEU B 11 1.490 -0.803 -2.527 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.548 -1.699 -4.096 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.941 -2.603 -2.647 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.264 -0.637 -2.773 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.821 0.499 -0.644 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.722 -1.274 -0.522 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.233 -0.300 -0.565 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.215 1.655 -2.665 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.390 0.894 -2.781 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.752 0.775 -4.141 1.00 0.00 H new ATOM 480 N VAL B 12 1.113 -3.837 -1.296 1.00 0.00 N ATOM 481 CA VAL B 12 1.238 -4.681 -0.092 1.00 0.00 C ATOM 482 C VAL B 12 2.693 -4.739 0.381 1.00 0.00 C ATOM 483 O VAL B 12 2.963 -4.679 1.578 1.00 0.00 O ATOM 484 CB VAL B 12 0.737 -6.121 -0.390 1.00 0.00 C ATOM 485 CG1 VAL B 12 0.904 -7.109 0.780 1.00 0.00 C ATOM 486 CG2 VAL B 12 -0.738 -6.111 -0.819 1.00 0.00 C ATOM 0 H VAL B 12 0.885 -4.373 -2.134 1.00 0.00 H new ATOM 0 HA VAL B 12 0.627 -4.239 0.695 1.00 0.00 H new ATOM 0 HB VAL B 12 1.375 -6.473 -1.200 1.00 0.00 H new ATOM 0 HG11 VAL B 12 0.529 -8.089 0.485 1.00 0.00 H new ATOM 0 HG12 VAL B 12 1.959 -7.188 1.042 1.00 0.00 H new ATOM 0 HG13 VAL B 12 0.342 -6.750 1.642 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -1.065 -7.131 -1.022 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -1.346 -5.687 -0.020 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -0.851 -5.508 -1.720 1.00 0.00 H new ATOM 496 N GLU B 13 3.619 -4.828 -0.575 1.00 0.00 N ATOM 497 CA GLU B 13 5.066 -4.859 -0.336 1.00 0.00 C ATOM 498 C GLU B 13 5.555 -3.515 0.225 1.00 0.00 C ATOM 499 O GLU B 13 6.289 -3.475 1.211 1.00 0.00 O ATOM 500 CB GLU B 13 5.824 -5.195 -1.635 1.00 0.00 C ATOM 501 CG GLU B 13 5.263 -6.422 -2.367 1.00 0.00 C ATOM 502 CD GLU B 13 6.248 -6.936 -3.427 1.00 0.00 C ATOM 503 OE1 GLU B 13 6.190 -6.471 -4.588 1.00 0.00 O ATOM 504 OE2 GLU B 13 7.081 -7.817 -3.105 1.00 0.00 O1- ATOM 0 H GLU B 13 3.378 -4.882 -1.565 1.00 0.00 H new ATOM 0 HA GLU B 13 5.268 -5.637 0.400 1.00 0.00 H new ATOM 0 HB2 GLU B 13 5.786 -4.334 -2.302 1.00 0.00 H new ATOM 0 HB3 GLU B 13 6.874 -5.370 -1.400 1.00 0.00 H new ATOM 0 HG2 GLU B 13 5.054 -7.214 -1.647 1.00 0.00 H new ATOM 0 HG3 GLU B 13 4.316 -6.164 -2.842 1.00 0.00 H new ATOM 511 N ALA B 14 5.099 -2.409 -0.368 1.00 0.00 N ATOM 512 CA ALA B 14 5.392 -1.054 0.082 1.00 0.00 C ATOM 513 C ALA B 14 4.827 -0.787 1.484 1.00 0.00 C ATOM 514 O ALA B 14 5.557 -0.318 2.362 1.00 0.00 O ATOM 515 CB ALA B 14 4.809 -0.087 -0.948 1.00 0.00 C ATOM 0 H ALA B 14 4.502 -2.436 -1.194 1.00 0.00 H new ATOM 0 HA ALA B 14 6.470 -0.914 0.161 1.00 0.00 H new ATOM 0 HB1 ALA B 14 5.012 0.939 -0.640 1.00 0.00 H new ATOM 0 HB2 ALA B 14 5.267 -0.271 -1.920 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.732 -0.238 -1.020 1.00 0.00 H new ATOM 521 N LEU B 15 3.556 -1.137 1.725 1.00 0.00 N ATOM 522 CA LEU B 15 2.947 -1.022 3.047 1.00 0.00 C ATOM 523 C LEU B 15 3.718 -1.826 4.092 1.00 0.00 C ATOM 524 O LEU B 15 3.978 -1.300 5.167 1.00 0.00 O ATOM 525 CB LEU B 15 1.470 -1.454 3.028 1.00 0.00 C ATOM 526 CG LEU B 15 0.466 -0.425 2.499 1.00 0.00 C ATOM 527 CD1 LEU B 15 -0.920 -1.068 2.434 1.00 0.00 C ATOM 528 CD2 LEU B 15 0.383 0.818 3.387 1.00 0.00 C ATOM 0 H LEU B 15 2.928 -1.505 1.010 1.00 0.00 H new ATOM 0 HA LEU B 15 2.992 0.031 3.325 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.386 -2.356 2.422 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.180 -1.724 4.043 1.00 0.00 H new ATOM 0 HG LEU B 15 0.807 -0.112 1.512 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.641 -0.342 2.058 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.891 -1.929 1.766 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.218 -1.392 3.431 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.342 1.516 2.969 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.071 0.528 4.390 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.361 1.296 3.435 1.00 0.00 H new ATOM 540 N TYR B 16 4.156 -3.050 3.786 1.00 0.00 N ATOM 541 CA TYR B 16 5.017 -3.824 4.686 1.00 0.00 C ATOM 542 C TYR B 16 6.364 -3.123 4.957 1.00 0.00 C ATOM 543 O TYR B 16 6.796 -3.058 6.109 1.00 0.00 O ATOM 544 CB TYR B 16 5.221 -5.238 4.121 1.00 0.00 C ATOM 545 CG TYR B 16 6.362 -5.973 4.798 1.00 0.00 C ATOM 546 CD1 TYR B 16 6.241 -6.380 6.141 1.00 0.00 C ATOM 547 CD2 TYR B 16 7.589 -6.129 4.123 1.00 0.00 C ATOM 548 CE1 TYR B 16 7.346 -6.934 6.815 1.00 0.00 C ATOM 549 CE2 TYR B 16 8.696 -6.687 4.789 1.00 0.00 C ATOM 550 CZ TYR B 16 8.578 -7.092 6.138 1.00 0.00 C ATOM 551 OH TYR B 16 9.658 -7.621 6.777 1.00 0.00 O ATOM 0 H TYR B 16 3.927 -3.530 2.915 1.00 0.00 H new ATOM 0 HA TYR B 16 4.515 -3.898 5.651 1.00 0.00 H new ATOM 0 HB2 TYR B 16 4.301 -5.811 4.242 1.00 0.00 H new ATOM 0 HB3 TYR B 16 5.418 -5.174 3.051 1.00 0.00 H new ATOM 0 HD1 TYR B 16 5.298 -6.267 6.655 1.00 0.00 H new ATOM 0 HD2 TYR B 16 7.680 -5.820 3.092 1.00 0.00 H new ATOM 0 HE1 TYR B 16 7.253 -7.238 7.847 1.00 0.00 H new ATOM 0 HE2 TYR B 16 9.635 -6.806 4.270 1.00 0.00 H new ATOM 0 HH TYR B 16 9.408 -7.869 7.692 1.00 0.00 H new ATOM 561 N LEU B 17 7.014 -2.556 3.935 1.00 0.00 N ATOM 562 CA LEU B 17 8.293 -1.846 4.090 1.00 0.00 C ATOM 563 C LEU B 17 8.156 -0.546 4.906 1.00 0.00 C ATOM 564 O LEU B 17 9.053 -0.226 5.686 1.00 0.00 O ATOM 565 CB LEU B 17 8.904 -1.601 2.699 1.00 0.00 C ATOM 566 CG LEU B 17 9.457 -2.882 2.034 1.00 0.00 C ATOM 567 CD1 LEU B 17 9.743 -2.603 0.554 1.00 0.00 C ATOM 568 CD2 LEU B 17 10.741 -3.384 2.715 1.00 0.00 C ATOM 0 H LEU B 17 6.670 -2.575 2.975 1.00 0.00 H new ATOM 0 HA LEU B 17 8.970 -2.474 4.669 1.00 0.00 H new ATOM 0 HB2 LEU B 17 8.146 -1.163 2.050 1.00 0.00 H new ATOM 0 HB3 LEU B 17 9.709 -0.871 2.788 1.00 0.00 H new ATOM 0 HG LEU B 17 8.702 -3.661 2.139 1.00 0.00 H new ATOM 0 HD11 LEU B 17 10.133 -3.505 0.083 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.821 -2.303 0.056 1.00 0.00 H new ATOM 0 HD13 LEU B 17 10.478 -1.803 0.470 1.00 0.00 H new ATOM 0 HD21 LEU B 17 11.091 -4.286 2.212 1.00 0.00 H new ATOM 0 HD22 LEU B 17 11.510 -2.614 2.655 1.00 0.00 H new ATOM 0 HD23 LEU B 17 10.534 -3.609 3.761 1.00 0.00 H new ATOM 580 N VAL B 18 7.036 0.172 4.777 1.00 0.00 N ATOM 581 CA VAL B 18 6.718 1.382 5.570 1.00 0.00 C ATOM 582 C VAL B 18 6.313 1.030 7.009 1.00 0.00 C ATOM 583 O VAL B 18 6.859 1.574 7.969 1.00 0.00 O ATOM 584 CB VAL B 18 5.589 2.194 4.890 1.00 0.00 C ATOM 585 CG1 VAL B 18 5.070 3.383 5.718 1.00 0.00 C ATOM 586 CG2 VAL B 18 6.094 2.747 3.553 1.00 0.00 C ATOM 0 H VAL B 18 6.305 -0.069 4.107 1.00 0.00 H new ATOM 0 HA VAL B 18 7.623 1.988 5.614 1.00 0.00 H new ATOM 0 HB VAL B 18 4.761 1.495 4.770 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.282 3.895 5.166 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.672 3.020 6.666 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.888 4.077 5.910 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.300 3.319 3.073 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.953 3.395 3.728 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.389 1.921 2.906 1.00 0.00 H new ATOM 596 N CYS B 19 5.342 0.127 7.154 1.00 0.00 N ATOM 597 CA CYS B 19 4.687 -0.226 8.426 1.00 0.00 C ATOM 598 C CYS B 19 5.505 -1.188 9.316 1.00 0.00 C ATOM 599 O CYS B 19 5.323 -1.217 10.539 1.00 0.00 O ATOM 600 CB CYS B 19 3.312 -0.814 8.072 1.00 0.00 C ATOM 601 SG CYS B 19 2.110 -0.945 9.414 1.00 0.00 S ATOM 0 H CYS B 19 4.973 -0.401 6.363 1.00 0.00 H new ATOM 0 HA CYS B 19 4.594 0.674 9.034 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.874 -0.202 7.283 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.466 -1.810 7.656 1.00 0.00 H new ATOM 606 N GLY B 20 6.429 -1.949 8.721 1.00 0.00 N ATOM 607 CA GLY B 20 7.349 -2.878 9.390 1.00 0.00 C ATOM 608 C GLY B 20 6.742 -4.256 9.672 1.00 0.00 C ATOM 609 O GLY B 20 5.673 -4.607 9.167 1.00 0.00 O ATOM 0 H GLY B 20 6.563 -1.934 7.710 1.00 0.00 H new ATOM 0 HA2 GLY B 20 8.238 -3.003 8.771 1.00 0.00 H new ATOM 0 HA3 GLY B 20 7.676 -2.436 10.331 1.00 0.00 H new ATOM 613 N GLU B 21 7.419 -5.021 10.536 1.00 0.00 N ATOM 614 CA GLU B 21 7.014 -6.360 11.013 1.00 0.00 C ATOM 615 C GLU B 21 5.624 -6.387 11.685 1.00 0.00 C ATOM 616 O GLU B 21 5.018 -7.453 11.826 1.00 0.00 O ATOM 617 CB GLU B 21 8.056 -6.870 12.028 1.00 0.00 C ATOM 618 CG GLU B 21 9.433 -7.182 11.427 1.00 0.00 C ATOM 619 CD GLU B 21 9.416 -8.478 10.602 1.00 0.00 C ATOM 620 OE1 GLU B 21 9.590 -9.575 11.186 1.00 0.00 O ATOM 621 OE2 GLU B 21 9.240 -8.406 9.364 1.00 0.00 O1- ATOM 0 H GLU B 21 8.303 -4.716 10.943 1.00 0.00 H new ATOM 0 HA GLU B 21 6.957 -6.998 10.131 1.00 0.00 H new ATOM 0 HB2 GLU B 21 8.177 -6.122 12.812 1.00 0.00 H new ATOM 0 HB3 GLU B 21 7.669 -7.771 12.504 1.00 0.00 H new ATOM 0 HG2 GLU B 21 9.750 -6.353 10.794 1.00 0.00 H new ATOM 0 HG3 GLU B 21 10.167 -7.271 12.228 1.00 0.00 H new ATOM 628 N ARG B 22 5.111 -5.217 12.084 1.00 0.00 N ATOM 629 CA ARG B 22 3.798 -5.024 12.713 1.00 0.00 C ATOM 630 C ARG B 22 2.631 -5.474 11.813 1.00 0.00 C ATOM 631 O ARG B 22 1.623 -5.976 12.316 1.00 0.00 O ATOM 632 CB ARG B 22 3.597 -3.535 13.034 1.00 0.00 C ATOM 633 CG ARG B 22 4.688 -2.881 13.890 1.00 0.00 C ATOM 634 CD ARG B 22 4.416 -1.378 14.039 1.00 0.00 C ATOM 635 NE ARG B 22 5.538 -0.693 14.703 1.00 0.00 N ATOM 636 CZ ARG B 22 6.608 -0.164 14.118 1.00 0.00 C ATOM 637 NH1 ARG B 22 6.794 -0.197 12.813 1.00 0.00 N ATOM 638 NH2 ARG B 22 7.528 0.418 14.857 1.00 0.00 N1+ ATOM 0 H ARG B 22 5.621 -4.341 11.973 1.00 0.00 H new ATOM 0 HA ARG B 22 3.791 -5.636 13.615 1.00 0.00 H new ATOM 0 HB2 ARG B 22 3.523 -2.988 12.094 1.00 0.00 H new ATOM 0 HB3 ARG B 22 2.642 -3.419 13.547 1.00 0.00 H new ATOM 0 HG2 ARG B 22 4.720 -3.351 14.873 1.00 0.00 H new ATOM 0 HG3 ARG B 22 5.664 -3.037 13.430 1.00 0.00 H new ATOM 0 HD2 ARG B 22 4.249 -0.938 13.056 1.00 0.00 H new ATOM 0 HD3 ARG B 22 3.503 -1.227 14.615 1.00 0.00 H new ATOM 0 HE ARG B 22 5.489 -0.616 15.719 1.00 0.00 H new ATOM 0 HH11 ARG B 22 6.101 -0.641 12.210 1.00 0.00 H new ATOM 0 HH12 ARG B 22 7.630 0.222 12.406 1.00 0.00 H new ATOM 0 HH21 ARG B 22 7.417 0.460 15.870 1.00 0.00 H new ATOM 0 HH22 ARG B 22 8.352 0.827 14.417 1.00 0.00 H new ATOM 652 N GLY B 23 2.762 -5.272 10.494 1.00 0.00 N ATOM 653 CA GLY B 23 1.733 -5.549 9.483 1.00 0.00 C ATOM 654 C GLY B 23 0.706 -4.422 9.332 1.00 0.00 C ATOM 655 O GLY B 23 0.357 -3.732 10.290 1.00 0.00 O ATOM 0 H GLY B 23 3.619 -4.897 10.088 1.00 0.00 H new ATOM 0 HA2 GLY B 23 2.217 -5.720 8.521 1.00 0.00 H new ATOM 0 HA3 GLY B 23 1.214 -6.470 9.747 1.00 0.00 H new ATOM 659 N HIS B 24 0.203 -4.259 8.109 1.00 0.00 N ATOM 660 CA HIS B 24 -0.895 -3.352 7.741 1.00 0.00 C ATOM 661 C HIS B 24 -2.260 -4.072 7.656 1.00 0.00 C ATOM 662 O HIS B 24 -2.323 -5.302 7.571 1.00 0.00 O ATOM 663 CB HIS B 24 -0.531 -2.671 6.413 1.00 0.00 C ATOM 664 CG HIS B 24 -0.206 -3.623 5.292 1.00 0.00 C ATOM 665 ND1 HIS B 24 -1.088 -4.050 4.297 1.00 0.00 N ATOM 666 CD2 HIS B 24 1.050 -4.059 4.990 1.00 0.00 C ATOM 667 CE1 HIS B 24 -0.328 -4.708 3.405 1.00 0.00 C ATOM 668 NE2 HIS B 24 0.955 -4.751 3.806 1.00 0.00 N ATOM 0 H HIS B 24 0.563 -4.777 7.308 1.00 0.00 H new ATOM 0 HA HIS B 24 -1.012 -2.604 8.525 1.00 0.00 H new ATOM 0 HB2 HIS B 24 -1.362 -2.037 6.105 1.00 0.00 H new ATOM 0 HB3 HIS B 24 0.325 -2.017 6.577 1.00 0.00 H new ATOM 0 HD2 HIS B 24 1.946 -3.893 5.569 1.00 0.00 H new ATOM 0 HE1 HIS B 24 -0.698 -5.144 2.489 1.00 0.00 H new ATOM 0 HE2 HIS B 24 1.721 -5.215 3.318 1.00 0.00 H new ATOM 676 N PHE B 25 -3.360 -3.306 7.670 1.00 0.00 N ATOM 677 CA PHE B 25 -4.726 -3.851 7.649 1.00 0.00 C ATOM 678 C PHE B 25 -5.266 -4.158 6.238 1.00 0.00 C ATOM 679 O PHE B 25 -6.269 -4.861 6.114 1.00 0.00 O ATOM 680 CB PHE B 25 -5.665 -2.908 8.424 1.00 0.00 C ATOM 681 CG PHE B 25 -5.813 -1.495 7.879 1.00 0.00 C ATOM 682 CD1 PHE B 25 -6.548 -1.255 6.700 1.00 0.00 C ATOM 683 CD2 PHE B 25 -5.255 -0.408 8.580 1.00 0.00 C ATOM 684 CE1 PHE B 25 -6.707 0.056 6.216 1.00 0.00 C ATOM 685 CE2 PHE B 25 -5.438 0.905 8.110 1.00 0.00 C ATOM 686 CZ PHE B 25 -6.167 1.137 6.930 1.00 0.00 C ATOM 0 H PHE B 25 -3.328 -2.287 7.696 1.00 0.00 H new ATOM 0 HA PHE B 25 -4.687 -4.822 8.142 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.654 -3.365 8.459 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -5.308 -2.841 9.452 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -6.991 -2.082 6.166 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -4.685 -0.583 9.481 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -7.244 0.231 5.296 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -5.018 1.737 8.656 1.00 0.00 H new ATOM 0 HZ PHE B 25 -6.311 2.146 6.573 1.00 0.00 H new ATOM 696 N TYR B 26 -4.636 -3.640 5.175 1.00 0.00 N ATOM 697 CA TYR B 26 -5.133 -3.781 3.797 1.00 0.00 C ATOM 698 C TYR B 26 -5.109 -5.232 3.281 1.00 0.00 C ATOM 699 O TYR B 26 -6.083 -5.643 2.645 1.00 0.00 O ATOM 700 CB TYR B 26 -4.330 -2.848 2.874 1.00 0.00 C ATOM 701 CG TYR B 26 -4.466 -3.122 1.382 1.00 0.00 C ATOM 702 CD1 TYR B 26 -5.734 -3.208 0.771 1.00 0.00 C ATOM 703 CD2 TYR B 26 -3.311 -3.319 0.601 1.00 0.00 C ATOM 704 CE1 TYR B 26 -5.844 -3.499 -0.602 1.00 0.00 C ATOM 705 CE2 TYR B 26 -3.409 -3.555 -0.781 1.00 0.00 C ATOM 706 CZ TYR B 26 -4.681 -3.651 -1.390 1.00 0.00 C ATOM 707 OH TYR B 26 -4.790 -3.905 -2.724 1.00 0.00 O ATOM 0 H TYR B 26 -3.767 -3.111 5.245 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.184 -3.493 3.795 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.640 -1.821 3.066 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -3.276 -2.918 3.144 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.626 -3.050 1.360 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -2.338 -3.288 1.069 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.819 -3.606 -1.054 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -2.514 -3.663 -1.376 1.00 0.00 H new ATOM 0 HH TYR B 26 -3.895 -3.980 -3.117 1.00 0.00 H new ATOM 717 N THR B 27 -4.020 -5.971 3.564 1.00 0.00 N ATOM 718 CA THR B 27 -3.685 -7.356 3.137 1.00 0.00 C ATOM 719 C THR B 27 -4.797 -8.057 2.322 1.00 0.00 C ATOM 720 O THR B 27 -5.648 -8.727 2.918 1.00 0.00 O ATOM 721 CB THR B 27 -3.234 -8.203 4.340 1.00 0.00 C ATOM 722 OG1 THR B 27 -4.172 -8.112 5.390 1.00 0.00 O ATOM 723 CG2 THR B 27 -1.875 -7.743 4.875 1.00 0.00 C ATOM 0 H THR B 27 -3.280 -5.585 4.151 1.00 0.00 H new ATOM 0 HA THR B 27 -2.850 -7.263 2.442 1.00 0.00 H new ATOM 0 HB THR B 27 -3.155 -9.232 3.989 1.00 0.00 H new ATOM 0 HG1 THR B 27 -5.071 -8.289 5.042 1.00 0.00 H new ATOM 0 HG21 THR B 27 -1.589 -8.364 5.724 1.00 0.00 H new ATOM 0 HG22 THR B 27 -1.125 -7.834 4.089 1.00 0.00 H new ATOM 0 HG23 THR B 27 -1.942 -6.703 5.193 1.00 0.00 H new ATOM 731 N PRO B 28 -4.836 -7.870 0.983 1.00 0.00 N ATOM 732 CA PRO B 28 -5.973 -8.230 0.139 1.00 0.00 C ATOM 733 C PRO B 28 -6.095 -9.746 -0.061 1.00 0.00 C ATOM 734 O PRO B 28 -5.123 -10.491 0.080 1.00 0.00 O ATOM 735 CB PRO B 28 -5.750 -7.505 -1.193 1.00 0.00 C ATOM 736 CG PRO B 28 -4.231 -7.387 -1.274 1.00 0.00 C ATOM 737 CD PRO B 28 -3.837 -7.176 0.186 1.00 0.00 C ATOM 0 HA PRO B 28 -6.911 -7.931 0.607 1.00 0.00 H new ATOM 0 HB2 PRO B 28 -6.156 -8.070 -2.032 1.00 0.00 H new ATOM 0 HB3 PRO B 28 -6.231 -6.527 -1.205 1.00 0.00 H new ATOM 0 HG2 PRO B 28 -3.776 -8.285 -1.691 1.00 0.00 H new ATOM 0 HG3 PRO B 28 -3.922 -6.552 -1.902 1.00 0.00 H new ATOM 0 HD2 PRO B 28 -2.840 -7.572 0.381 1.00 0.00 H new ATOM 0 HD3 PRO B 28 -3.812 -6.115 0.432 1.00 0.00 H new ATOM 745 N LYS B 29 -7.297 -10.193 -0.438 1.00 0.00 N ATOM 746 CA LYS B 29 -7.622 -11.599 -0.721 1.00 0.00 C ATOM 747 C LYS B 29 -8.813 -11.718 -1.698 1.00 0.00 C ATOM 748 O LYS B 29 -9.802 -10.986 -1.575 1.00 0.00 O ATOM 749 CB LYS B 29 -7.884 -12.327 0.615 1.00 0.00 C ATOM 750 CG LYS B 29 -7.995 -13.852 0.456 1.00 0.00 C ATOM 751 CD LYS B 29 -8.267 -14.575 1.786 1.00 0.00 C ATOM 752 CE LYS B 29 -7.179 -14.395 2.858 1.00 0.00 C ATOM 753 NZ LYS B 29 -5.883 -15.015 2.471 1.00 0.00 N1+ ATOM 0 H LYS B 29 -8.096 -9.570 -0.559 1.00 0.00 H new ATOM 0 HA LYS B 29 -6.779 -12.077 -1.220 1.00 0.00 H new ATOM 0 HB2 LYS B 29 -7.078 -12.098 1.312 1.00 0.00 H new ATOM 0 HB3 LYS B 29 -8.805 -11.945 1.056 1.00 0.00 H new ATOM 0 HG2 LYS B 29 -8.796 -14.081 -0.247 1.00 0.00 H new ATOM 0 HG3 LYS B 29 -7.071 -14.235 0.022 1.00 0.00 H new ATOM 0 HD2 LYS B 29 -9.215 -14.219 2.189 1.00 0.00 H new ATOM 0 HD3 LYS B 29 -8.386 -15.640 1.586 1.00 0.00 H new ATOM 0 HE2 LYS B 29 -7.028 -13.331 3.041 1.00 0.00 H new ATOM 0 HE3 LYS B 29 -7.522 -14.834 3.795 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 -5.186 -14.864 3.228 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 -6.017 -16.035 2.322 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 -5.538 -14.579 1.592 1.00 0.00 H new ATOM 767 N THR B 30 -8.708 -12.634 -2.669 1.00 0.00 N ATOM 768 CA THR B 30 -9.718 -12.920 -3.714 1.00 0.00 C ATOM 769 C THR B 30 -11.048 -13.411 -3.129 1.00 0.00 C ATOM 770 O THR B 30 -12.102 -12.834 -3.479 1.00 0.00 O ATOM 771 CB THR B 30 -9.179 -13.955 -4.712 1.00 0.00 C ATOM 772 OG1 THR B 30 -7.887 -13.570 -5.141 1.00 0.00 O ATOM 773 CG2 THR B 30 -10.060 -14.102 -5.954 1.00 0.00 C ATOM 774 OXT THR B 30 -11.040 -14.370 -2.322 1.00 0.00 O1- ATOM 0 H THR B 30 -7.882 -13.226 -2.758 1.00 0.00 H new ATOM 0 HA THR B 30 -9.913 -11.979 -4.228 1.00 0.00 H new ATOM 0 HB THR B 30 -9.164 -14.911 -4.189 1.00 0.00 H new ATOM 0 HG1 THR B 30 -7.543 -14.232 -5.777 1.00 0.00 H new ATOM 0 HG21 THR B 30 -9.627 -14.847 -6.621 1.00 0.00 H new ATOM 0 HG22 THR B 30 -11.059 -14.419 -5.656 1.00 0.00 H new ATOM 0 HG23 THR B 30 -10.122 -13.145 -6.471 1.00 0.00 H new TER 782 THR B 30