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 170:sc= 0.453 USER MOD Set 1.2: A 14 TYR OH : rot 180:sc= 0.0121 USER MOD Set 1.3: B 3 ASN : amide:sc= 0.442 X(o=0.91,f=1.1) USER MOD Single : A 1 GLY N :NH3+ -159:sc= 1.18 (180deg=0.851) USER MOD Single : A 5 GLN : amide:sc= 0.732 K(o=0.73,f=0) USER MOD Single : A 8 THR OG1 : rot 171:sc= 0.00518 USER MOD Single : A 9 SER OG : rot 180:sc= 0.156 USER MOD Single : A 15 GLN : amide:sc= -0.112 X(o=-0.11,f=-0.16) USER MOD Single : A 18 ASN : amide:sc= 0.573 K(o=0.57,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.357 K(o=0.36,f=-1.2) USER MOD Single : B 1 PHE N :NH3+ -143:sc= 0.8 (180deg=-0.171) USER MOD Single : B 4 GLN : amide:sc= 0.78 K(o=0.78,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.323 X(o=-0.32,f=-0.65) 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 -20:sc= 0.0945 USER MOD Single : B 24 HIS : no HD1:sc= -0.982 K(o=-0.98,f=-2.1) USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 44:sc= 0.121 USER MOD Single : B 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 30 THR OG1 : rot 36:sc= 0.0145 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.562 4.308 0.582 1.00 0.00 N ATOM 2 CA GLY A 1 -9.533 3.286 0.868 1.00 0.00 C ATOM 3 C GLY A 1 -8.269 3.491 0.042 1.00 0.00 C ATOM 4 O GLY A 1 -8.134 4.476 -0.686 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.230 4.360 1.377 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.106 5.233 0.453 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.075 4.051 -0.285 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.280 3.315 1.928 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.941 2.296 0.664 1.00 0.00 H new ATOM 10 N ILE A 2 -7.306 2.572 0.183 1.00 0.00 N ATOM 11 CA ILE A 2 -5.947 2.693 -0.391 1.00 0.00 C ATOM 12 C ILE A 2 -5.884 2.462 -1.907 1.00 0.00 C ATOM 13 O ILE A 2 -5.163 3.174 -2.605 1.00 0.00 O ATOM 14 CB ILE A 2 -4.982 1.753 0.373 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.518 2.060 -0.010 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.315 0.256 0.197 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.509 1.221 0.776 1.00 0.00 C ATOM 0 H ILE A 2 -7.445 1.707 0.706 1.00 0.00 H new ATOM 0 HA ILE A 2 -5.634 3.729 -0.259 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.118 1.957 1.435 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.381 1.879 -1.076 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.317 3.117 0.163 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.599 -0.344 0.759 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.322 0.061 0.567 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.259 -0.007 -0.859 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.498 1.481 0.463 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.622 1.420 1.842 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.687 0.163 0.584 1.00 0.00 H new ATOM 29 N VAL A 3 -6.640 1.496 -2.431 1.00 0.00 N ATOM 30 CA VAL A 3 -6.540 1.051 -3.837 1.00 0.00 C ATOM 31 C VAL A 3 -7.012 2.168 -4.774 1.00 0.00 C ATOM 32 O VAL A 3 -6.393 2.422 -5.804 1.00 0.00 O ATOM 33 CB VAL A 3 -7.338 -0.255 -4.083 1.00 0.00 C ATOM 34 CG1 VAL A 3 -7.157 -0.784 -5.515 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.900 -1.366 -3.111 1.00 0.00 C ATOM 0 H VAL A 3 -7.346 0.992 -1.895 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.494 0.831 -4.050 1.00 0.00 H new ATOM 0 HB VAL A 3 -8.385 -0.000 -3.921 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.735 -1.700 -5.640 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.505 -0.035 -6.226 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.102 -0.993 -5.695 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.477 -2.270 -3.307 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.839 -1.575 -3.251 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.073 -1.041 -2.085 1.00 0.00 H new ATOM 45 N GLU A 4 -8.042 2.908 -4.356 1.00 0.00 N ATOM 46 CA GLU A 4 -8.598 4.073 -5.046 1.00 0.00 C ATOM 47 C GLU A 4 -7.633 5.278 -5.099 1.00 0.00 C ATOM 48 O GLU A 4 -7.961 6.301 -5.702 1.00 0.00 O ATOM 49 CB GLU A 4 -9.925 4.498 -4.384 1.00 0.00 C ATOM 50 CG GLU A 4 -10.911 3.353 -4.088 1.00 0.00 C ATOM 51 CD GLU A 4 -10.768 2.838 -2.649 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.803 2.096 -2.350 1.00 0.00 O1- ATOM 53 OE2 GLU A 4 -11.596 3.217 -1.790 1.00 0.00 O ATOM 0 H GLU A 4 -8.533 2.701 -3.487 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.770 3.764 -6.077 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.697 5.010 -3.449 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -10.419 5.222 -5.032 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -11.931 3.700 -4.250 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -10.738 2.534 -4.786 1.00 0.00 H new ATOM 60 N GLN A 5 -6.456 5.190 -4.466 1.00 0.00 N ATOM 61 CA GLN A 5 -5.405 6.208 -4.508 1.00 0.00 C ATOM 62 C GLN A 5 -4.119 5.629 -5.110 1.00 0.00 C ATOM 63 O GLN A 5 -3.672 6.109 -6.148 1.00 0.00 O ATOM 64 CB GLN A 5 -5.167 6.761 -3.089 1.00 0.00 C ATOM 65 CG GLN A 5 -6.392 7.457 -2.463 1.00 0.00 C ATOM 66 CD GLN A 5 -6.764 8.777 -3.147 1.00 0.00 C ATOM 67 OE1 GLN A 5 -6.404 9.860 -2.699 1.00 0.00 O ATOM 68 NE2 GLN A 5 -7.485 8.759 -4.251 1.00 0.00 N ATOM 0 H GLN A 5 -6.204 4.384 -3.894 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.722 7.031 -5.149 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.859 5.941 -2.440 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -4.339 7.470 -3.122 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -7.246 6.781 -2.508 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -6.192 7.648 -1.409 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -7.796 7.870 -4.643 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -7.732 9.634 -4.713 1.00 0.00 H new ATOM 77 N CYS A 6 -3.527 4.590 -4.512 1.00 0.00 N ATOM 78 CA CYS A 6 -2.218 4.062 -4.931 1.00 0.00 C ATOM 79 C CYS A 6 -2.254 3.251 -6.239 1.00 0.00 C ATOM 80 O CYS A 6 -1.282 3.267 -6.997 1.00 0.00 O ATOM 81 CB CYS A 6 -1.624 3.250 -3.776 1.00 0.00 C ATOM 82 SG CYS A 6 -0.927 4.289 -2.463 1.00 0.00 S ATOM 0 H CYS A 6 -3.939 4.090 -3.724 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.578 4.914 -5.161 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.399 2.611 -3.353 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.845 2.593 -4.164 1.00 0.00 H new ATOM 87 N CYS A 7 -3.376 2.594 -6.555 1.00 0.00 N ATOM 88 CA CYS A 7 -3.577 1.933 -7.858 1.00 0.00 C ATOM 89 C CYS A 7 -3.982 2.931 -8.965 1.00 0.00 C ATOM 90 O CYS A 7 -3.786 2.653 -10.152 1.00 0.00 O ATOM 91 CB CYS A 7 -4.628 0.823 -7.699 1.00 0.00 C ATOM 92 SG CYS A 7 -4.455 -0.615 -8.791 1.00 0.00 S ATOM 0 H CYS A 7 -4.169 2.503 -5.921 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.629 1.497 -8.174 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.602 0.473 -6.667 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.613 1.260 -7.863 1.00 0.00 H new ATOM 97 N THR A 8 -4.537 4.091 -8.573 1.00 0.00 N ATOM 98 CA THR A 8 -5.058 5.154 -9.455 1.00 0.00 C ATOM 99 C THR A 8 -3.991 6.186 -9.817 1.00 0.00 C ATOM 100 O THR A 8 -3.960 6.669 -10.947 1.00 0.00 O ATOM 101 CB THR A 8 -6.240 5.848 -8.759 1.00 0.00 C ATOM 102 OG1 THR A 8 -7.189 4.870 -8.393 1.00 0.00 O ATOM 103 CG2 THR A 8 -6.954 6.863 -9.656 1.00 0.00 C ATOM 0 H THR A 8 -4.640 4.326 -7.586 1.00 0.00 H new ATOM 0 HA THR A 8 -5.381 4.688 -10.386 1.00 0.00 H new ATOM 0 HB THR A 8 -5.832 6.379 -7.899 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.875 5.277 -7.823 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.778 7.318 -9.106 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.250 7.637 -9.961 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.343 6.357 -10.540 1.00 0.00 H new ATOM 111 N SER A 9 -3.122 6.534 -8.872 1.00 0.00 N ATOM 112 CA SER A 9 -2.134 7.615 -8.977 1.00 0.00 C ATOM 113 C SER A 9 -0.851 7.308 -8.169 1.00 0.00 C ATOM 114 O SER A 9 -0.649 6.190 -7.688 1.00 0.00 O ATOM 115 CB SER A 9 -2.793 8.930 -8.520 1.00 0.00 C ATOM 116 OG SER A 9 -2.031 10.062 -8.930 1.00 0.00 O ATOM 0 H SER A 9 -3.082 6.053 -7.973 1.00 0.00 H new ATOM 0 HA SER A 9 -1.817 7.709 -10.016 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.799 8.998 -8.933 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.894 8.931 -7.435 1.00 0.00 H new ATOM 0 HG SER A 9 -2.474 10.882 -8.627 1.00 0.00 H new ATOM 122 N ILE A 10 0.038 8.296 -8.009 1.00 0.00 N ATOM 123 CA ILE A 10 1.318 8.162 -7.293 1.00 0.00 C ATOM 124 C ILE A 10 1.099 7.784 -5.818 1.00 0.00 C ATOM 125 O ILE A 10 0.391 8.469 -5.075 1.00 0.00 O ATOM 126 CB ILE A 10 2.159 9.455 -7.431 1.00 0.00 C ATOM 127 CG1 ILE A 10 2.525 9.779 -8.900 1.00 0.00 C ATOM 128 CG2 ILE A 10 3.434 9.402 -6.567 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.437 8.757 -9.592 1.00 0.00 C ATOM 0 H ILE A 10 -0.114 9.233 -8.381 1.00 0.00 H new ATOM 0 HA ILE A 10 1.879 7.348 -7.752 1.00 0.00 H new ATOM 0 HB ILE A 10 1.523 10.261 -7.066 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.603 9.866 -9.475 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.012 10.754 -8.929 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.997 10.327 -6.691 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.159 9.283 -5.519 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.050 8.558 -6.878 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.632 9.078 -10.615 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.379 8.684 -9.049 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.948 7.783 -9.604 1.00 0.00 H new ATOM 141 N CYS A 11 1.754 6.702 -5.396 1.00 0.00 N ATOM 142 CA CYS A 11 1.793 6.190 -4.027 1.00 0.00 C ATOM 143 C CYS A 11 3.134 6.530 -3.351 1.00 0.00 C ATOM 144 O CYS A 11 4.184 6.504 -4.000 1.00 0.00 O ATOM 145 CB CYS A 11 1.602 4.675 -4.107 1.00 0.00 C ATOM 146 SG CYS A 11 1.066 3.880 -2.579 1.00 0.00 S ATOM 0 H CYS A 11 2.302 6.128 -6.037 1.00 0.00 H new ATOM 0 HA CYS A 11 1.007 6.649 -3.427 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.870 4.459 -4.885 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.543 4.223 -4.421 1.00 0.00 H new ATOM 151 N SER A 12 3.116 6.820 -2.048 1.00 0.00 N ATOM 152 CA SER A 12 4.263 7.389 -1.316 1.00 0.00 C ATOM 153 C SER A 12 4.233 7.023 0.176 1.00 0.00 C ATOM 154 O SER A 12 3.155 6.869 0.750 1.00 0.00 O ATOM 155 CB SER A 12 4.240 8.923 -1.403 1.00 0.00 C ATOM 156 OG SER A 12 4.122 9.411 -2.734 1.00 0.00 O ATOM 0 H SER A 12 2.297 6.666 -1.459 1.00 0.00 H new ATOM 0 HA SER A 12 5.160 6.976 -1.778 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.407 9.301 -0.810 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.153 9.319 -0.958 1.00 0.00 H new ATOM 0 HG SER A 12 3.952 10.376 -2.715 1.00 0.00 H new ATOM 162 N LEU A 13 5.400 6.952 0.831 1.00 0.00 N ATOM 163 CA LEU A 13 5.561 6.536 2.236 1.00 0.00 C ATOM 164 C LEU A 13 4.652 7.259 3.240 1.00 0.00 C ATOM 165 O LEU A 13 4.034 6.625 4.093 1.00 0.00 O ATOM 166 CB LEU A 13 7.055 6.642 2.602 1.00 0.00 C ATOM 167 CG LEU A 13 7.695 8.053 2.570 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.782 8.677 3.974 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.111 7.986 1.980 1.00 0.00 C ATOM 0 H LEU A 13 6.287 7.189 0.386 1.00 0.00 H new ATOM 0 HA LEU A 13 5.224 5.502 2.314 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.187 6.234 3.604 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.616 6.002 1.921 1.00 0.00 H new ATOM 0 HG LEU A 13 7.053 8.676 1.947 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.237 9.665 3.905 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.781 8.767 4.395 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.390 8.042 4.617 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.546 8.985 1.965 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.730 7.330 2.592 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.064 7.595 0.964 1.00 0.00 H new ATOM 181 N TYR A 14 4.516 8.577 3.119 1.00 0.00 N ATOM 182 CA TYR A 14 3.714 9.395 4.040 1.00 0.00 C ATOM 183 C TYR A 14 2.197 9.219 3.843 1.00 0.00 C ATOM 184 O TYR A 14 1.419 9.467 4.764 1.00 0.00 O ATOM 185 CB TYR A 14 4.118 10.867 3.872 1.00 0.00 C ATOM 186 CG TYR A 14 4.200 11.338 2.431 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.028 11.681 1.735 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.442 11.359 1.766 1.00 0.00 C ATOM 189 CE1 TYR A 14 3.085 12.016 0.370 1.00 0.00 C ATOM 190 CE2 TYR A 14 5.513 11.720 0.409 1.00 0.00 C ATOM 191 CZ TYR A 14 4.332 12.055 -0.295 1.00 0.00 C ATOM 192 OH TYR A 14 4.386 12.391 -1.615 1.00 0.00 O ATOM 0 H TYR A 14 4.960 9.116 2.376 1.00 0.00 H new ATOM 0 HA TYR A 14 3.921 9.057 5.055 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.400 11.491 4.404 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.087 11.021 4.347 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.079 11.687 2.251 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.343 11.097 2.301 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.177 12.243 -0.169 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.468 11.742 -0.095 1.00 0.00 H new ATOM 0 HH TYR A 14 5.317 12.371 -1.920 1.00 0.00 H new ATOM 202 N GLN A 15 1.777 8.768 2.658 1.00 0.00 N ATOM 203 CA GLN A 15 0.399 8.381 2.360 1.00 0.00 C ATOM 204 C GLN A 15 0.157 6.934 2.810 1.00 0.00 C ATOM 205 O GLN A 15 -0.826 6.683 3.501 1.00 0.00 O ATOM 206 CB GLN A 15 0.138 8.576 0.852 1.00 0.00 C ATOM 207 CG GLN A 15 -0.201 10.025 0.468 1.00 0.00 C ATOM 208 CD GLN A 15 -1.539 10.497 1.045 1.00 0.00 C ATOM 209 OE1 GLN A 15 -1.603 11.134 2.089 1.00 0.00 O ATOM 210 NE2 GLN A 15 -2.653 10.186 0.414 1.00 0.00 N ATOM 0 H GLN A 15 2.403 8.660 1.860 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.303 9.010 2.908 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.020 8.258 0.295 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.683 7.927 0.547 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.593 10.684 0.819 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.229 10.111 -0.618 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.615 9.656 -0.457 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.553 10.475 0.796 1.00 0.00 H new ATOM 219 N LEU A 16 1.081 6.013 2.514 1.00 0.00 N ATOM 220 CA LEU A 16 1.060 4.607 2.929 1.00 0.00 C ATOM 221 C LEU A 16 0.952 4.427 4.449 1.00 0.00 C ATOM 222 O LEU A 16 0.278 3.509 4.913 1.00 0.00 O ATOM 223 CB LEU A 16 2.351 3.947 2.409 1.00 0.00 C ATOM 224 CG LEU A 16 2.356 3.628 0.904 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.757 3.202 0.452 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.386 2.489 0.599 1.00 0.00 C ATOM 0 H LEU A 16 1.902 6.239 1.952 1.00 0.00 H new ATOM 0 HA LEU A 16 0.171 4.137 2.508 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.192 4.605 2.629 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.517 3.022 2.962 1.00 0.00 H new ATOM 0 HG LEU A 16 2.052 4.529 0.371 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.743 2.980 -0.615 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.463 4.010 0.645 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.063 2.313 1.004 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.401 2.275 -0.470 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.685 1.598 1.152 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.379 2.779 0.897 1.00 0.00 H new ATOM 238 N GLU A 17 1.582 5.307 5.229 1.00 0.00 N ATOM 239 CA GLU A 17 1.555 5.242 6.692 1.00 0.00 C ATOM 240 C GLU A 17 0.132 5.348 7.279 1.00 0.00 C ATOM 241 O GLU A 17 -0.147 4.788 8.339 1.00 0.00 O ATOM 242 CB GLU A 17 2.464 6.339 7.262 1.00 0.00 C ATOM 243 CG GLU A 17 2.859 6.042 8.712 1.00 0.00 C ATOM 244 CD GLU A 17 3.828 7.103 9.252 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.364 8.177 9.705 1.00 0.00 O1- ATOM 246 OE2 GLU A 17 5.060 6.870 9.240 1.00 0.00 O ATOM 0 H GLU A 17 2.127 6.088 4.863 1.00 0.00 H new ATOM 0 HA GLU A 17 1.925 4.259 6.985 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.361 6.424 6.649 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.952 7.300 7.213 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.966 6.010 9.336 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.324 5.058 8.771 1.00 0.00 H new ATOM 253 N ASN A 18 -0.800 5.998 6.574 1.00 0.00 N ATOM 254 CA ASN A 18 -2.209 6.102 6.987 1.00 0.00 C ATOM 255 C ASN A 18 -2.946 4.746 7.025 1.00 0.00 C ATOM 256 O ASN A 18 -4.002 4.641 7.653 1.00 0.00 O ATOM 257 CB ASN A 18 -2.956 7.072 6.062 1.00 0.00 C ATOM 258 CG ASN A 18 -2.432 8.497 6.174 1.00 0.00 C ATOM 259 OD1 ASN A 18 -2.786 9.249 7.074 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.564 8.890 5.266 1.00 0.00 N ATOM 0 H ASN A 18 -0.599 6.471 5.693 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.201 6.479 8.010 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.861 6.733 5.031 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -4.018 7.058 6.306 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.176 9.833 5.306 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.279 8.252 4.523 1.00 0.00 H new ATOM 267 N TYR A 19 -2.400 3.710 6.379 1.00 0.00 N ATOM 268 CA TYR A 19 -2.933 2.340 6.366 1.00 0.00 C ATOM 269 C TYR A 19 -2.047 1.374 7.183 1.00 0.00 C ATOM 270 O TYR A 19 -2.237 0.155 7.146 1.00 0.00 O ATOM 271 CB TYR A 19 -3.127 1.875 4.913 1.00 0.00 C ATOM 272 CG TYR A 19 -3.617 2.961 3.968 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.978 3.320 3.908 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.679 3.657 3.185 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.392 4.365 3.055 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.077 4.709 2.344 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.444 5.062 2.270 1.00 0.00 C ATOM 278 OH TYR A 19 -4.853 6.064 1.443 1.00 0.00 O ATOM 0 H TYR A 19 -1.545 3.804 5.831 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.907 2.335 6.855 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.180 1.485 4.539 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.839 1.050 4.900 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.703 2.796 4.514 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.637 3.378 3.231 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.437 4.634 3.001 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.344 5.244 1.758 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.078 6.440 0.976 1.00 0.00 H new ATOM 288 N CYS A 20 -1.077 1.912 7.934 1.00 0.00 N ATOM 289 CA CYS A 20 -0.348 1.177 8.969 1.00 0.00 C ATOM 290 C CYS A 20 -1.220 0.989 10.229 1.00 0.00 C ATOM 291 O CYS A 20 -2.140 1.771 10.485 1.00 0.00 O ATOM 292 CB CYS A 20 0.971 1.899 9.276 1.00 0.00 C ATOM 293 SG CYS A 20 2.107 1.033 10.396 1.00 0.00 S ATOM 0 H CYS A 20 -0.775 2.881 7.837 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.109 0.177 8.606 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.489 2.083 8.335 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.738 2.872 9.707 1.00 0.00 H new ATOM 298 N ASN A 21 -0.938 -0.040 11.034 1.00 0.00 N ATOM 299 CA ASN A 21 -1.699 -0.357 12.252 1.00 0.00 C ATOM 300 C ASN A 21 -1.594 0.758 13.310 1.00 0.00 C ATOM 301 O ASN A 21 -0.498 1.101 13.779 1.00 0.00 O ATOM 302 CB ASN A 21 -1.241 -1.711 12.825 1.00 0.00 C ATOM 303 CG ASN A 21 -1.537 -2.912 11.928 1.00 0.00 C ATOM 304 OD1 ASN A 21 -2.165 -2.822 10.879 1.00 0.00 O ATOM 305 ND2 ASN A 21 -1.077 -4.084 12.321 1.00 0.00 N ATOM 0 H ASN A 21 -0.167 -0.685 10.859 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.751 -0.429 11.977 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.168 -1.668 13.011 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.725 -1.866 13.789 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -1.244 -4.914 11.752 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -0.554 -4.160 13.194 1.00 0.00 H new TER 312 ASN A 21 ATOM 313 N PHE B 1 10.583 1.549 -4.021 1.00 0.00 N ATOM 314 CA PHE B 1 9.574 2.045 -4.958 1.00 0.00 C ATOM 315 C PHE B 1 9.574 3.578 -5.077 1.00 0.00 C ATOM 316 O PHE B 1 9.215 4.111 -6.127 1.00 0.00 O ATOM 317 CB PHE B 1 8.192 1.508 -4.559 1.00 0.00 C ATOM 318 CG PHE B 1 7.761 1.885 -3.158 1.00 0.00 C ATOM 319 CD1 PHE B 1 8.137 1.074 -2.075 1.00 0.00 C ATOM 320 CD2 PHE B 1 7.021 3.059 -2.934 1.00 0.00 C ATOM 321 CE1 PHE B 1 7.777 1.434 -0.766 1.00 0.00 C ATOM 322 CE2 PHE B 1 6.648 3.414 -1.625 1.00 0.00 C ATOM 323 CZ PHE B 1 7.031 2.603 -0.540 1.00 0.00 C ATOM 0 H1 PHE B 1 10.987 0.662 -4.384 1.00 0.00 H new ATOM 0 H2 PHE B 1 11.338 2.257 -3.917 1.00 0.00 H new ATOM 0 H3 PHE B 1 10.142 1.375 -3.095 1.00 0.00 H new ATOM 0 HA PHE B 1 9.828 1.673 -5.951 1.00 0.00 H new ATOM 0 HB2 PHE B 1 7.452 1.880 -5.267 1.00 0.00 H new ATOM 0 HB3 PHE B 1 8.198 0.421 -4.645 1.00 0.00 H new ATOM 0 HD1 PHE B 1 8.704 0.172 -2.249 1.00 0.00 H new ATOM 0 HD2 PHE B 1 6.739 3.688 -3.766 1.00 0.00 H new ATOM 0 HE1 PHE B 1 8.073 0.813 0.066 1.00 0.00 H new ATOM 0 HE2 PHE B 1 6.068 4.309 -1.452 1.00 0.00 H new ATOM 0 HZ PHE B 1 6.751 2.879 0.466 1.00 0.00 H new ATOM 333 N VAL B 2 9.996 4.277 -4.019 1.00 0.00 N ATOM 334 CA VAL B 2 10.192 5.738 -3.942 1.00 0.00 C ATOM 335 C VAL B 2 8.843 6.475 -4.089 1.00 0.00 C ATOM 336 O VAL B 2 8.131 6.635 -3.097 1.00 0.00 O ATOM 337 CB VAL B 2 11.299 6.241 -4.914 1.00 0.00 C ATOM 338 CG1 VAL B 2 11.633 7.721 -4.667 1.00 0.00 C ATOM 339 CG2 VAL B 2 12.603 5.434 -4.755 1.00 0.00 C ATOM 0 H VAL B 2 10.225 3.816 -3.138 1.00 0.00 H new ATOM 0 HA VAL B 2 10.572 5.982 -2.950 1.00 0.00 H new ATOM 0 HB VAL B 2 10.900 6.109 -5.920 1.00 0.00 H new ATOM 0 HG11 VAL B 2 12.409 8.040 -5.362 1.00 0.00 H new ATOM 0 HG12 VAL B 2 10.739 8.326 -4.819 1.00 0.00 H new ATOM 0 HG13 VAL B 2 11.988 7.848 -3.644 1.00 0.00 H new ATOM 0 HG21 VAL B 2 13.353 5.813 -5.449 1.00 0.00 H new ATOM 0 HG22 VAL B 2 12.971 5.534 -3.734 1.00 0.00 H new ATOM 0 HG23 VAL B 2 12.409 4.383 -4.969 1.00 0.00 H new ATOM 349 N ASN B 3 8.474 6.893 -5.307 1.00 0.00 N ATOM 350 CA ASN B 3 7.201 7.537 -5.652 1.00 0.00 C ATOM 351 C ASN B 3 6.751 7.055 -7.046 1.00 0.00 C ATOM 352 O ASN B 3 7.378 7.399 -8.051 1.00 0.00 O ATOM 353 CB ASN B 3 7.356 9.073 -5.639 1.00 0.00 C ATOM 354 CG ASN B 3 7.818 9.650 -4.303 1.00 0.00 C ATOM 355 OD1 ASN B 3 8.950 10.095 -4.155 1.00 0.00 O ATOM 356 ND2 ASN B 3 6.968 9.684 -3.294 1.00 0.00 N ATOM 0 H ASN B 3 9.085 6.786 -6.117 1.00 0.00 H new ATOM 0 HA ASN B 3 6.446 7.265 -4.914 1.00 0.00 H new ATOM 0 HB2 ASN B 3 8.070 9.360 -6.411 1.00 0.00 H new ATOM 0 HB3 ASN B 3 6.400 9.525 -5.905 1.00 0.00 H new ATOM 0 HD21 ASN B 3 7.255 10.079 -2.398 1.00 0.00 H new ATOM 0 HD22 ASN B 3 6.024 9.315 -3.410 1.00 0.00 H new ATOM 363 N GLN B 4 5.675 6.263 -7.119 1.00 0.00 N ATOM 364 CA GLN B 4 5.150 5.669 -8.360 1.00 0.00 C ATOM 365 C GLN B 4 3.745 5.082 -8.148 1.00 0.00 C ATOM 366 O GLN B 4 3.292 4.937 -7.015 1.00 0.00 O ATOM 367 CB GLN B 4 6.123 4.614 -8.934 1.00 0.00 C ATOM 368 CG GLN B 4 6.287 3.360 -8.060 1.00 0.00 C ATOM 369 CD GLN B 4 7.276 2.377 -8.687 1.00 0.00 C ATOM 370 OE1 GLN B 4 6.921 1.481 -9.443 1.00 0.00 O ATOM 371 NE2 GLN B 4 8.560 2.520 -8.428 1.00 0.00 N ATOM 0 H GLN B 4 5.129 6.009 -6.296 1.00 0.00 H new ATOM 0 HA GLN B 4 5.063 6.468 -9.096 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.771 4.311 -9.920 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.100 5.076 -9.072 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.635 3.648 -7.068 1.00 0.00 H new ATOM 0 HG3 GLN B 4 5.320 2.874 -7.930 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.874 3.260 -7.801 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.240 1.890 -8.855 1.00 0.00 H new ATOM 380 N HIS B 5 3.061 4.705 -9.230 1.00 0.00 N ATOM 381 CA HIS B 5 1.815 3.923 -9.174 1.00 0.00 C ATOM 382 C HIS B 5 2.086 2.505 -8.620 1.00 0.00 C ATOM 383 O HIS B 5 3.049 1.851 -9.037 1.00 0.00 O ATOM 384 CB HIS B 5 1.190 3.868 -10.579 1.00 0.00 C ATOM 385 CG HIS B 5 1.050 5.210 -11.252 1.00 0.00 C ATOM 386 ND1 HIS B 5 -0.036 6.079 -11.130 1.00 0.00 N ATOM 387 CD2 HIS B 5 1.970 5.772 -12.092 1.00 0.00 C ATOM 388 CE1 HIS B 5 0.262 7.145 -11.891 1.00 0.00 C ATOM 389 NE2 HIS B 5 1.461 6.990 -12.480 1.00 0.00 N ATOM 0 H HIS B 5 3.355 4.934 -10.180 1.00 0.00 H new ATOM 0 HA HIS B 5 1.111 4.405 -8.496 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.800 3.221 -11.209 1.00 0.00 H new ATOM 0 HB3 HIS B 5 0.205 3.407 -10.507 1.00 0.00 H new ATOM 0 HD2 HIS B 5 2.914 5.343 -12.393 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -0.375 8.009 -12.013 1.00 0.00 H new ATOM 0 HE2 HIS B 5 1.913 7.658 -13.104 1.00 0.00 H new ATOM 397 N LEU B 6 1.268 2.021 -7.676 1.00 0.00 N ATOM 398 CA LEU B 6 1.637 0.907 -6.787 1.00 0.00 C ATOM 399 C LEU B 6 0.388 0.130 -6.340 1.00 0.00 C ATOM 400 O LEU B 6 -0.520 0.704 -5.741 1.00 0.00 O ATOM 401 CB LEU B 6 2.405 1.529 -5.595 1.00 0.00 C ATOM 402 CG LEU B 6 3.507 0.688 -4.933 1.00 0.00 C ATOM 403 CD1 LEU B 6 4.693 0.442 -5.879 1.00 0.00 C ATOM 404 CD2 LEU B 6 4.011 1.471 -3.714 1.00 0.00 C ATOM 0 H LEU B 6 0.332 2.389 -7.506 1.00 0.00 H new ATOM 0 HA LEU B 6 2.269 0.179 -7.296 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.855 2.461 -5.937 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.677 1.790 -4.827 1.00 0.00 H new ATOM 0 HG LEU B 6 3.093 -0.283 -4.661 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.448 -0.157 -5.369 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.347 -0.089 -6.766 1.00 0.00 H new ATOM 0 HD13 LEU B 6 5.127 1.397 -6.175 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.797 0.903 -3.216 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.408 2.433 -4.038 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.186 1.634 -3.020 1.00 0.00 H new ATOM 416 N CYS B 7 0.307 -1.171 -6.639 1.00 0.00 N ATOM 417 CA CYS B 7 -0.949 -1.933 -6.521 1.00 0.00 C ATOM 418 C CYS B 7 -0.722 -3.439 -6.314 1.00 0.00 C ATOM 419 O CYS B 7 0.254 -3.996 -6.823 1.00 0.00 O ATOM 420 CB CYS B 7 -1.798 -1.636 -7.765 1.00 0.00 C ATOM 421 SG CYS B 7 -3.561 -2.014 -7.604 1.00 0.00 S ATOM 0 H CYS B 7 1.099 -1.724 -6.967 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.479 -1.613 -5.624 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.691 -0.580 -8.015 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -1.396 -2.205 -8.604 1.00 0.00 H new ATOM 426 N GLY B 8 -1.601 -4.099 -5.549 1.00 0.00 N ATOM 427 CA GLY B 8 -1.534 -5.542 -5.270 1.00 0.00 C ATOM 428 C GLY B 8 -0.305 -5.916 -4.441 1.00 0.00 C ATOM 429 O GLY B 8 -0.056 -5.334 -3.385 1.00 0.00 O ATOM 0 H GLY B 8 -2.392 -3.639 -5.099 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -2.435 -5.849 -4.739 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -1.516 -6.091 -6.211 1.00 0.00 H new ATOM 433 N SER B 9 0.477 -6.881 -4.920 1.00 0.00 N ATOM 434 CA SER B 9 1.719 -7.335 -4.272 1.00 0.00 C ATOM 435 C SER B 9 2.683 -6.172 -3.986 1.00 0.00 C ATOM 436 O SER B 9 3.113 -6.001 -2.850 1.00 0.00 O ATOM 437 CB SER B 9 2.412 -8.390 -5.148 1.00 0.00 C ATOM 438 OG SER B 9 1.531 -9.468 -5.448 1.00 0.00 O ATOM 0 H SER B 9 0.267 -7.382 -5.784 1.00 0.00 H new ATOM 0 HA SER B 9 1.446 -7.775 -3.313 1.00 0.00 H new ATOM 0 HB2 SER B 9 2.756 -7.929 -6.074 1.00 0.00 H new ATOM 0 HB3 SER B 9 3.295 -8.770 -4.634 1.00 0.00 H new ATOM 0 HG SER B 9 1.996 -10.124 -6.008 1.00 0.00 H new ATOM 444 N HIS B 10 2.947 -5.295 -4.961 1.00 0.00 N ATOM 445 CA HIS B 10 3.766 -4.085 -4.783 1.00 0.00 C ATOM 446 C HIS B 10 3.258 -3.177 -3.647 1.00 0.00 C ATOM 447 O HIS B 10 4.056 -2.600 -2.910 1.00 0.00 O ATOM 448 CB HIS B 10 3.798 -3.302 -6.107 1.00 0.00 C ATOM 449 CG HIS B 10 4.841 -3.778 -7.084 1.00 0.00 C ATOM 450 ND1 HIS B 10 5.746 -2.952 -7.756 1.00 0.00 N ATOM 451 CD2 HIS B 10 5.063 -5.070 -7.457 1.00 0.00 C ATOM 452 CE1 HIS B 10 6.491 -3.773 -8.516 1.00 0.00 C ATOM 453 NE2 HIS B 10 6.104 -5.052 -8.358 1.00 0.00 N ATOM 0 H HIS B 10 2.593 -5.405 -5.911 1.00 0.00 H new ATOM 0 HA HIS B 10 4.769 -4.405 -4.500 1.00 0.00 H new ATOM 0 HB2 HIS B 10 2.818 -3.369 -6.579 1.00 0.00 H new ATOM 0 HB3 HIS B 10 3.975 -2.249 -5.889 1.00 0.00 H new ATOM 0 HD2 HIS B 10 4.525 -5.941 -7.112 1.00 0.00 H new ATOM 0 HE1 HIS B 10 7.291 -3.450 -9.165 1.00 0.00 H new ATOM 0 HE2 HIS B 10 6.510 -5.864 -8.823 1.00 0.00 H new ATOM 461 N LEU B 11 1.935 -3.077 -3.479 1.00 0.00 N ATOM 462 CA LEU B 11 1.300 -2.274 -2.431 1.00 0.00 C ATOM 463 C LEU B 11 1.398 -2.945 -1.052 1.00 0.00 C ATOM 464 O LEU B 11 1.674 -2.259 -0.072 1.00 0.00 O ATOM 465 CB LEU B 11 -0.140 -1.976 -2.885 1.00 0.00 C ATOM 466 CG LEU B 11 -0.923 -0.947 -2.050 1.00 0.00 C ATOM 467 CD1 LEU B 11 -0.170 0.386 -1.963 1.00 0.00 C ATOM 468 CD2 LEU B 11 -2.293 -0.722 -2.707 1.00 0.00 C ATOM 0 H LEU B 11 1.265 -3.560 -4.078 1.00 0.00 H new ATOM 0 HA LEU B 11 1.824 -1.328 -2.296 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.107 -1.625 -3.916 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.699 -2.912 -2.885 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.043 -1.332 -1.037 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.748 1.092 -1.367 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.801 0.225 -1.495 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.027 0.789 -2.966 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -2.860 0.005 -2.126 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.153 -0.347 -3.721 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.839 -1.665 -2.741 1.00 0.00 H new ATOM 480 N VAL B 12 1.278 -4.276 -0.978 1.00 0.00 N ATOM 481 CA VAL B 12 1.562 -5.063 0.245 1.00 0.00 C ATOM 482 C VAL B 12 3.037 -4.945 0.654 1.00 0.00 C ATOM 483 O VAL B 12 3.327 -4.716 1.826 1.00 0.00 O ATOM 484 CB VAL B 12 1.194 -6.560 0.055 1.00 0.00 C ATOM 485 CG1 VAL B 12 1.669 -7.476 1.198 1.00 0.00 C ATOM 486 CG2 VAL B 12 -0.322 -6.746 -0.102 1.00 0.00 C ATOM 0 H VAL B 12 0.979 -4.849 -1.767 1.00 0.00 H new ATOM 0 HA VAL B 12 0.941 -4.648 1.039 1.00 0.00 H new ATOM 0 HB VAL B 12 1.720 -6.855 -0.853 1.00 0.00 H new ATOM 0 HG11 VAL B 12 1.372 -8.504 0.988 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.754 -7.422 1.281 1.00 0.00 H new ATOM 0 HG13 VAL B 12 1.217 -7.152 2.136 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -0.547 -7.804 -0.233 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -0.828 -6.375 0.789 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -0.668 -6.191 -0.974 1.00 0.00 H new ATOM 496 N GLU B 13 3.959 -5.080 -0.302 1.00 0.00 N ATOM 497 CA GLU B 13 5.409 -4.957 -0.098 1.00 0.00 C ATOM 498 C GLU B 13 5.781 -3.557 0.413 1.00 0.00 C ATOM 499 O GLU B 13 6.560 -3.418 1.356 1.00 0.00 O ATOM 500 CB GLU B 13 6.140 -5.221 -1.427 1.00 0.00 C ATOM 501 CG GLU B 13 6.073 -6.675 -1.910 1.00 0.00 C ATOM 502 CD GLU B 13 7.130 -7.557 -1.228 1.00 0.00 C ATOM 503 OE1 GLU B 13 8.286 -7.606 -1.714 1.00 0.00 O1- ATOM 504 OE2 GLU B 13 6.812 -8.220 -0.213 1.00 0.00 O ATOM 0 H GLU B 13 3.712 -5.284 -1.270 1.00 0.00 H new ATOM 0 HA GLU B 13 5.710 -5.690 0.650 1.00 0.00 H new ATOM 0 HB2 GLU B 13 5.715 -4.576 -2.196 1.00 0.00 H new ATOM 0 HB3 GLU B 13 7.186 -4.936 -1.315 1.00 0.00 H new ATOM 0 HG2 GLU B 13 5.080 -7.078 -1.710 1.00 0.00 H new ATOM 0 HG3 GLU B 13 6.217 -6.705 -2.990 1.00 0.00 H new ATOM 511 N ALA B 14 5.192 -2.515 -0.181 1.00 0.00 N ATOM 512 CA ALA B 14 5.393 -1.128 0.219 1.00 0.00 C ATOM 513 C ALA B 14 4.849 -0.839 1.620 1.00 0.00 C ATOM 514 O ALA B 14 5.569 -0.290 2.458 1.00 0.00 O ATOM 515 CB ALA B 14 4.722 -0.247 -0.830 1.00 0.00 C ATOM 0 H ALA B 14 4.551 -2.619 -0.968 1.00 0.00 H new ATOM 0 HA ALA B 14 6.461 -0.916 0.272 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.853 0.801 -0.562 1.00 0.00 H new ATOM 0 HB2 ALA B 14 5.175 -0.432 -1.804 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.658 -0.480 -0.874 1.00 0.00 H new ATOM 521 N LEU B 15 3.605 -1.246 1.905 1.00 0.00 N ATOM 522 CA LEU B 15 3.028 -1.099 3.239 1.00 0.00 C ATOM 523 C LEU B 15 3.870 -1.819 4.292 1.00 0.00 C ATOM 524 O LEU B 15 4.122 -1.251 5.345 1.00 0.00 O ATOM 525 CB LEU B 15 1.582 -1.612 3.274 1.00 0.00 C ATOM 526 CG LEU B 15 0.511 -0.674 2.707 1.00 0.00 C ATOM 527 CD1 LEU B 15 -0.821 -1.426 2.732 1.00 0.00 C ATOM 528 CD2 LEU B 15 0.365 0.616 3.525 1.00 0.00 C ATOM 0 H LEU B 15 2.981 -1.680 1.225 1.00 0.00 H new ATOM 0 HA LEU B 15 3.024 -0.035 3.476 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.540 -2.551 2.723 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.325 -1.838 4.309 1.00 0.00 H new ATOM 0 HG LEU B 15 0.804 -0.385 1.698 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.608 -0.785 2.334 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.742 -2.326 2.122 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.063 -1.703 3.758 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.407 1.244 3.080 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.085 0.368 4.549 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.313 1.154 3.529 1.00 0.00 H new ATOM 540 N TYR B 16 4.371 -3.020 4.002 1.00 0.00 N ATOM 541 CA TYR B 16 5.292 -3.746 4.882 1.00 0.00 C ATOM 542 C TYR B 16 6.607 -2.974 5.116 1.00 0.00 C ATOM 543 O TYR B 16 7.075 -2.898 6.254 1.00 0.00 O ATOM 544 CB TYR B 16 5.535 -5.135 4.276 1.00 0.00 C ATOM 545 CG TYR B 16 6.696 -5.892 4.888 1.00 0.00 C ATOM 546 CD1 TYR B 16 6.512 -6.646 6.061 1.00 0.00 C ATOM 547 CD2 TYR B 16 7.968 -5.820 4.288 1.00 0.00 C ATOM 548 CE1 TYR B 16 7.594 -7.347 6.627 1.00 0.00 C ATOM 549 CE2 TYR B 16 9.060 -6.499 4.860 1.00 0.00 C ATOM 550 CZ TYR B 16 8.875 -7.273 6.029 1.00 0.00 C ATOM 551 OH TYR B 16 9.937 -7.934 6.569 1.00 0.00 O ATOM 0 H TYR B 16 4.148 -3.522 3.143 1.00 0.00 H new ATOM 0 HA TYR B 16 4.844 -3.852 5.870 1.00 0.00 H new ATOM 0 HB2 TYR B 16 4.629 -5.731 4.389 1.00 0.00 H new ATOM 0 HB3 TYR B 16 5.713 -5.025 3.206 1.00 0.00 H new ATOM 0 HD1 TYR B 16 5.539 -6.687 6.528 1.00 0.00 H new ATOM 0 HD2 TYR B 16 8.106 -5.242 3.386 1.00 0.00 H new ATOM 0 HE1 TYR B 16 7.447 -7.941 7.517 1.00 0.00 H new ATOM 0 HE2 TYR B 16 10.038 -6.429 4.407 1.00 0.00 H new ATOM 0 HH TYR B 16 9.749 -8.143 7.508 1.00 0.00 H new ATOM 561 N LEU B 17 7.179 -2.350 4.077 1.00 0.00 N ATOM 562 CA LEU B 17 8.396 -1.543 4.183 1.00 0.00 C ATOM 563 C LEU B 17 8.181 -0.278 5.034 1.00 0.00 C ATOM 564 O LEU B 17 9.023 0.049 5.871 1.00 0.00 O ATOM 565 CB LEU B 17 8.882 -1.196 2.761 1.00 0.00 C ATOM 566 CG LEU B 17 10.367 -0.789 2.723 1.00 0.00 C ATOM 567 CD1 LEU B 17 11.308 -1.982 2.957 1.00 0.00 C ATOM 568 CD2 LEU B 17 10.691 -0.150 1.366 1.00 0.00 C ATOM 0 H LEU B 17 6.803 -2.394 3.130 1.00 0.00 H new ATOM 0 HA LEU B 17 9.162 -2.122 4.699 1.00 0.00 H new ATOM 0 HB2 LEU B 17 8.728 -2.056 2.109 1.00 0.00 H new ATOM 0 HB3 LEU B 17 8.276 -0.382 2.363 1.00 0.00 H new ATOM 0 HG LEU B 17 10.528 -0.076 3.532 1.00 0.00 H new ATOM 0 HD11 LEU B 17 12.343 -1.642 2.920 1.00 0.00 H new ATOM 0 HD12 LEU B 17 11.104 -2.420 3.934 1.00 0.00 H new ATOM 0 HD13 LEU B 17 11.145 -2.731 2.182 1.00 0.00 H new ATOM 0 HD21 LEU B 17 11.742 0.137 1.341 1.00 0.00 H new ATOM 0 HD22 LEU B 17 10.492 -0.867 0.569 1.00 0.00 H new ATOM 0 HD23 LEU B 17 10.070 0.734 1.222 1.00 0.00 H new ATOM 580 N VAL B 18 7.054 0.412 4.840 1.00 0.00 N ATOM 581 CA VAL B 18 6.693 1.652 5.560 1.00 0.00 C ATOM 582 C VAL B 18 6.289 1.367 7.013 1.00 0.00 C ATOM 583 O VAL B 18 6.786 2.004 7.941 1.00 0.00 O ATOM 584 CB VAL B 18 5.542 2.385 4.830 1.00 0.00 C ATOM 585 CG1 VAL B 18 5.010 3.620 5.579 1.00 0.00 C ATOM 586 CG2 VAL B 18 6.011 2.849 3.447 1.00 0.00 C ATOM 0 H VAL B 18 6.346 0.124 4.164 1.00 0.00 H new ATOM 0 HA VAL B 18 7.577 2.290 5.574 1.00 0.00 H new ATOM 0 HB VAL B 18 4.732 1.659 4.766 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.206 4.077 5.002 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.630 3.318 6.555 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.817 4.341 5.711 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.195 3.364 2.940 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.856 3.529 3.558 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.317 1.985 2.857 1.00 0.00 H new ATOM 596 N CYS B 19 5.376 0.412 7.206 1.00 0.00 N ATOM 597 CA CYS B 19 4.749 0.094 8.499 1.00 0.00 C ATOM 598 C CYS B 19 5.636 -0.741 9.437 1.00 0.00 C ATOM 599 O CYS B 19 5.566 -0.579 10.659 1.00 0.00 O ATOM 600 CB CYS B 19 3.438 -0.656 8.217 1.00 0.00 C ATOM 601 SG CYS B 19 2.298 -0.842 9.614 1.00 0.00 S ATOM 0 H CYS B 19 5.040 -0.181 6.447 1.00 0.00 H new ATOM 0 HA CYS B 19 4.576 1.035 9.021 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.913 -0.137 7.415 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.686 -1.650 7.844 1.00 0.00 H new ATOM 606 N GLY B 20 6.459 -1.636 8.882 1.00 0.00 N ATOM 607 CA GLY B 20 7.209 -2.664 9.614 1.00 0.00 C ATOM 608 C GLY B 20 6.499 -4.023 9.617 1.00 0.00 C ATOM 609 O GLY B 20 5.498 -4.230 8.930 1.00 0.00 O ATOM 0 H GLY B 20 6.628 -1.667 7.877 1.00 0.00 H new ATOM 0 HA2 GLY B 20 8.197 -2.775 9.167 1.00 0.00 H new ATOM 0 HA3 GLY B 20 7.360 -2.335 10.642 1.00 0.00 H new ATOM 613 N GLU B 21 7.021 -4.957 10.413 1.00 0.00 N ATOM 614 CA GLU B 21 6.639 -6.384 10.427 1.00 0.00 C ATOM 615 C GLU B 21 5.381 -6.674 11.276 1.00 0.00 C ATOM 616 O GLU B 21 5.290 -7.694 11.966 1.00 0.00 O ATOM 617 CB GLU B 21 7.840 -7.239 10.879 1.00 0.00 C ATOM 618 CG GLU B 21 9.119 -6.919 10.098 1.00 0.00 C ATOM 619 CD GLU B 21 10.180 -8.010 10.300 1.00 0.00 C ATOM 620 OE1 GLU B 21 10.192 -8.994 9.522 1.00 0.00 O1- ATOM 621 OE2 GLU B 21 11.008 -7.891 11.233 1.00 0.00 O ATOM 0 H GLU B 21 7.749 -4.740 11.094 1.00 0.00 H new ATOM 0 HA GLU B 21 6.366 -6.658 9.408 1.00 0.00 H new ATOM 0 HB2 GLU B 21 8.018 -7.076 11.942 1.00 0.00 H new ATOM 0 HB3 GLU B 21 7.597 -8.294 10.755 1.00 0.00 H new ATOM 0 HG2 GLU B 21 8.887 -6.826 9.037 1.00 0.00 H new ATOM 0 HG3 GLU B 21 9.516 -5.957 10.423 1.00 0.00 H new ATOM 628 N ARG B 22 4.425 -5.739 11.273 1.00 0.00 N ATOM 629 CA ARG B 22 3.300 -5.685 12.224 1.00 0.00 C ATOM 630 C ARG B 22 2.327 -6.865 12.115 1.00 0.00 C ATOM 631 O ARG B 22 2.049 -7.511 13.127 1.00 0.00 O ATOM 632 CB ARG B 22 2.529 -4.353 12.137 1.00 0.00 C ATOM 633 CG ARG B 22 3.420 -3.112 12.112 1.00 0.00 C ATOM 634 CD ARG B 22 4.415 -3.083 13.272 1.00 0.00 C ATOM 635 NE ARG B 22 5.305 -1.919 13.146 1.00 0.00 N ATOM 636 CZ ARG B 22 6.241 -1.521 13.995 1.00 0.00 C ATOM 637 NH1 ARG B 22 6.468 -2.138 15.136 1.00 0.00 N1+ ATOM 638 NH2 ARG B 22 6.971 -0.473 13.682 1.00 0.00 N ATOM 0 H ARG B 22 4.408 -4.978 10.594 1.00 0.00 H new ATOM 0 HA ARG B 22 3.771 -5.758 13.204 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.912 -4.362 11.238 1.00 0.00 H new ATOM 0 HB3 ARG B 22 1.851 -4.283 12.988 1.00 0.00 H new ATOM 0 HG2 ARG B 22 3.965 -3.079 11.169 1.00 0.00 H new ATOM 0 HG3 ARG B 22 2.796 -2.219 12.151 1.00 0.00 H new ATOM 0 HD2 ARG B 22 3.879 -3.040 14.220 1.00 0.00 H new ATOM 0 HD3 ARG B 22 5.003 -4.001 13.280 1.00 0.00 H new ATOM 0 HE ARG B 22 5.188 -1.352 12.307 1.00 0.00 H new ATOM 0 HH11 ARG B 22 5.913 -2.954 15.394 1.00 0.00 H new ATOM 0 HH12 ARG B 22 7.199 -1.800 15.762 1.00 0.00 H new ATOM 0 HH21 ARG B 22 6.811 0.015 12.801 1.00 0.00 H new ATOM 0 HH22 ARG B 22 7.697 -0.148 14.320 1.00 0.00 H new ATOM 652 N GLY B 23 1.766 -7.205 10.952 1.00 0.00 N ATOM 653 CA GLY B 23 1.756 -6.527 9.642 1.00 0.00 C ATOM 654 C GLY B 23 0.457 -5.750 9.397 1.00 0.00 C ATOM 655 O GLY B 23 -0.516 -5.892 10.138 1.00 0.00 O ATOM 0 H GLY B 23 1.238 -8.076 10.894 1.00 0.00 H new ATOM 0 HA2 GLY B 23 2.602 -5.843 9.584 1.00 0.00 H new ATOM 0 HA3 GLY B 23 1.889 -7.266 8.852 1.00 0.00 H new ATOM 659 N HIS B 24 0.450 -4.917 8.356 1.00 0.00 N ATOM 660 CA HIS B 24 -0.682 -4.059 7.968 1.00 0.00 C ATOM 661 C HIS B 24 -1.992 -4.817 7.632 1.00 0.00 C ATOM 662 O HIS B 24 -1.989 -6.014 7.327 1.00 0.00 O ATOM 663 CB HIS B 24 -0.242 -3.172 6.795 1.00 0.00 C ATOM 664 CG HIS B 24 0.181 -3.966 5.591 1.00 0.00 C ATOM 665 ND1 HIS B 24 -0.673 -4.521 4.635 1.00 0.00 N ATOM 666 CD2 HIS B 24 1.472 -4.225 5.245 1.00 0.00 C ATOM 667 CE1 HIS B 24 0.138 -5.090 3.728 1.00 0.00 C ATOM 668 NE2 HIS B 24 1.428 -4.940 4.073 1.00 0.00 N ATOM 0 H HIS B 24 1.254 -4.814 7.737 1.00 0.00 H new ATOM 0 HA HIS B 24 -0.938 -3.458 8.841 1.00 0.00 H new ATOM 0 HB2 HIS B 24 -1.063 -2.510 6.518 1.00 0.00 H new ATOM 0 HB3 HIS B 24 0.585 -2.538 7.115 1.00 0.00 H new ATOM 0 HD2 HIS B 24 2.358 -3.927 5.786 1.00 0.00 H new ATOM 0 HE1 HIS B 24 -0.202 -5.601 2.839 1.00 0.00 H new ATOM 0 HE2 HIS B 24 2.233 -5.295 3.556 1.00 0.00 H new ATOM 676 N PHE B 25 -3.120 -4.095 7.667 1.00 0.00 N ATOM 677 CA PHE B 25 -4.468 -4.649 7.493 1.00 0.00 C ATOM 678 C PHE B 25 -4.949 -4.761 6.030 1.00 0.00 C ATOM 679 O PHE B 25 -5.994 -5.365 5.786 1.00 0.00 O ATOM 680 CB PHE B 25 -5.449 -3.828 8.352 1.00 0.00 C ATOM 681 CG PHE B 25 -5.582 -2.355 8.000 1.00 0.00 C ATOM 682 CD1 PHE B 25 -6.363 -1.953 6.898 1.00 0.00 C ATOM 683 CD2 PHE B 25 -4.961 -1.376 8.802 1.00 0.00 C ATOM 684 CE1 PHE B 25 -6.516 -0.587 6.597 1.00 0.00 C ATOM 685 CE2 PHE B 25 -5.128 -0.010 8.510 1.00 0.00 C ATOM 686 CZ PHE B 25 -5.906 0.385 7.407 1.00 0.00 C ATOM 0 H PHE B 25 -3.120 -3.087 7.821 1.00 0.00 H new ATOM 0 HA PHE B 25 -4.431 -5.685 7.829 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.435 -4.288 8.279 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -5.138 -3.904 9.394 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -6.846 -2.697 6.282 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -4.355 -1.676 9.644 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -7.103 -0.286 5.742 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -4.658 0.736 9.134 1.00 0.00 H new ATOM 0 HZ PHE B 25 -6.034 1.434 7.183 1.00 0.00 H new ATOM 696 N TYR B 26 -4.230 -4.194 5.051 1.00 0.00 N ATOM 697 CA TYR B 26 -4.668 -4.162 3.642 1.00 0.00 C ATOM 698 C TYR B 26 -4.771 -5.552 2.985 1.00 0.00 C ATOM 699 O TYR B 26 -5.701 -5.766 2.202 1.00 0.00 O ATOM 700 CB TYR B 26 -3.716 -3.263 2.831 1.00 0.00 C ATOM 701 CG TYR B 26 -3.797 -3.420 1.316 1.00 0.00 C ATOM 702 CD1 TYR B 26 -5.025 -3.256 0.642 1.00 0.00 C ATOM 703 CD2 TYR B 26 -2.657 -3.811 0.584 1.00 0.00 C ATOM 704 CE1 TYR B 26 -5.123 -3.516 -0.739 1.00 0.00 C ATOM 705 CE2 TYR B 26 -2.735 -4.019 -0.804 1.00 0.00 C ATOM 706 CZ TYR B 26 -3.972 -3.886 -1.471 1.00 0.00 C ATOM 707 OH TYR B 26 -4.050 -4.132 -2.810 1.00 0.00 O ATOM 0 H TYR B 26 -3.329 -3.744 5.210 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.680 -3.756 3.640 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -3.924 -2.223 3.083 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -2.693 -3.469 3.146 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -5.897 -2.929 1.189 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -1.716 -3.952 1.094 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.077 -3.433 -1.238 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -1.847 -4.281 -1.361 1.00 0.00 H new ATOM 0 HH TYR B 26 -3.163 -4.372 -3.151 1.00 0.00 H new ATOM 717 N THR B 27 -3.819 -6.454 3.287 1.00 0.00 N ATOM 718 CA THR B 27 -3.530 -7.749 2.620 1.00 0.00 C ATOM 719 C THR B 27 -4.719 -8.308 1.805 1.00 0.00 C ATOM 720 O THR B 27 -5.650 -8.855 2.407 1.00 0.00 O ATOM 721 CB THR B 27 -3.006 -8.782 3.633 1.00 0.00 C ATOM 722 OG1 THR B 27 -3.866 -8.858 4.751 1.00 0.00 O ATOM 723 CG2 THR B 27 -1.609 -8.412 4.139 1.00 0.00 C ATOM 0 H THR B 27 -3.179 -6.289 4.064 1.00 0.00 H new ATOM 0 HA THR B 27 -2.746 -7.547 1.890 1.00 0.00 H new ATOM 0 HB THR B 27 -2.965 -9.741 3.116 1.00 0.00 H new ATOM 0 HG1 THR B 27 -4.798 -8.870 4.447 1.00 0.00 H new ATOM 0 HG21 THR B 27 -1.270 -9.163 4.853 1.00 0.00 H new ATOM 0 HG22 THR B 27 -0.916 -8.371 3.298 1.00 0.00 H new ATOM 0 HG23 THR B 27 -1.645 -7.438 4.627 1.00 0.00 H new ATOM 731 N PRO B 28 -4.732 -8.141 0.461 1.00 0.00 N ATOM 732 CA PRO B 28 -5.937 -8.278 -0.357 1.00 0.00 C ATOM 733 C PRO B 28 -6.342 -9.736 -0.625 1.00 0.00 C ATOM 734 O PRO B 28 -7.486 -9.987 -1.001 1.00 0.00 O ATOM 735 CB PRO B 28 -5.619 -7.554 -1.670 1.00 0.00 C ATOM 736 CG PRO B 28 -4.107 -7.712 -1.805 1.00 0.00 C ATOM 737 CD PRO B 28 -3.640 -7.628 -0.356 1.00 0.00 C ATOM 0 HA PRO B 28 -6.792 -7.852 0.168 1.00 0.00 H new ATOM 0 HB2 PRO B 28 -6.146 -8.001 -2.513 1.00 0.00 H new ATOM 0 HB3 PRO B 28 -5.911 -6.505 -1.631 1.00 0.00 H new ATOM 0 HG2 PRO B 28 -3.837 -8.663 -2.265 1.00 0.00 H new ATOM 0 HG3 PRO B 28 -3.669 -6.925 -2.419 1.00 0.00 H new ATOM 0 HD2 PRO B 28 -2.734 -8.215 -0.206 1.00 0.00 H new ATOM 0 HD3 PRO B 28 -3.402 -6.600 -0.084 1.00 0.00 H new ATOM 745 N LYS B 29 -5.427 -10.701 -0.453 1.00 0.00 N ATOM 746 CA LYS B 29 -5.685 -12.122 -0.709 1.00 0.00 C ATOM 747 C LYS B 29 -6.688 -12.717 0.304 1.00 0.00 C ATOM 748 O LYS B 29 -6.393 -12.836 1.500 1.00 0.00 O ATOM 749 CB LYS B 29 -4.335 -12.868 -0.721 1.00 0.00 C ATOM 750 CG LYS B 29 -4.428 -14.375 -1.029 1.00 0.00 C ATOM 751 CD LYS B 29 -5.046 -14.742 -2.390 1.00 0.00 C ATOM 752 CE LYS B 29 -4.255 -14.148 -3.566 1.00 0.00 C ATOM 753 NZ LYS B 29 -4.808 -14.581 -4.876 1.00 0.00 N1+ ATOM 0 H LYS B 29 -4.478 -10.513 -0.129 1.00 0.00 H new ATOM 0 HA LYS B 29 -6.161 -12.240 -1.683 1.00 0.00 H new ATOM 0 HB2 LYS B 29 -3.685 -12.401 -1.461 1.00 0.00 H new ATOM 0 HB3 LYS B 29 -3.857 -12.739 0.250 1.00 0.00 H new ATOM 0 HG2 LYS B 29 -3.425 -14.800 -0.980 1.00 0.00 H new ATOM 0 HG3 LYS B 29 -5.015 -14.852 -0.244 1.00 0.00 H new ATOM 0 HD2 LYS B 29 -5.082 -15.827 -2.490 1.00 0.00 H new ATOM 0 HD3 LYS B 29 -6.075 -14.384 -2.428 1.00 0.00 H new ATOM 0 HE2 LYS B 29 -4.274 -13.060 -3.505 1.00 0.00 H new ATOM 0 HE3 LYS B 29 -3.211 -14.453 -3.493 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 -4.248 -14.160 -5.645 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 -4.766 -15.618 -4.945 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 -5.797 -14.268 -4.956 1.00 0.00 H new ATOM 767 N THR B 30 -7.870 -13.106 -0.188 1.00 0.00 N ATOM 768 CA THR B 30 -8.948 -13.778 0.570 1.00 0.00 C ATOM 769 C THR B 30 -8.604 -15.219 0.960 1.00 0.00 C ATOM 770 O THR B 30 -8.102 -15.981 0.100 1.00 0.00 O ATOM 771 CB THR B 30 -10.269 -13.761 -0.211 1.00 0.00 C ATOM 772 OG1 THR B 30 -10.064 -14.175 -1.547 1.00 0.00 O ATOM 773 CG2 THR B 30 -10.877 -12.356 -0.242 1.00 0.00 C ATOM 774 OXT THR B 30 -8.845 -15.588 2.133 1.00 0.00 O1- ATOM 0 H THR B 30 -8.118 -12.958 -1.166 1.00 0.00 H new ATOM 0 HA THR B 30 -9.059 -13.207 1.492 1.00 0.00 H new ATOM 0 HB THR B 30 -10.948 -14.445 0.298 1.00 0.00 H new ATOM 0 HG1 THR B 30 -9.376 -14.872 -1.571 1.00 0.00 H new ATOM 0 HG21 THR B 30 -11.812 -12.376 -0.802 1.00 0.00 H new ATOM 0 HG22 THR B 30 -11.072 -12.021 0.777 1.00 0.00 H new ATOM 0 HG23 THR B 30 -10.181 -11.669 -0.723 1.00 0.00 H new TER 782 THR B 30