USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 291 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: B 9 SER OG : rot 180:sc= 0 USER MOD Set 1.2: B 10 HIS : no HD1:sc=-0.00103 X(o=-0.001,f=0) USER MOD Set 2.1: A 12 SER OG : rot 180:sc= 0.68 USER MOD Set 2.2: B 3 ASN : amide:sc= 0.778 K(o=1.5,f=0.53) USER MOD Single : A 5 GLN : amide:sc= 0.467 K(o=0.47,f=-0.066) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.528 K(o=0.53,f=-4.1!) USER MOD Single : A 18 ASN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 1 PHE N :NH3+ 149:sc= 0.00707 (180deg=0) USER MOD Single : B 4 GLN : amide:sc= 0.809 K(o=0.81,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.449 X(o=-0.45,f=-0.52) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -0.586 -1.037 -4.682 1.00 0.00 N ATOM 11 CA ILE A 2 -0.010 0.290 -4.994 1.00 0.00 C ATOM 12 C ILE A 2 -0.751 1.456 -4.313 1.00 0.00 C ATOM 13 O ILE A 2 -0.136 2.451 -3.916 1.00 0.00 O ATOM 14 CB ILE A 2 0.054 0.458 -6.526 1.00 0.00 C ATOM 15 CG1 ILE A 2 0.910 1.685 -6.899 1.00 0.00 C ATOM 16 CG2 ILE A 2 -1.333 0.464 -7.195 1.00 0.00 C ATOM 17 CD1 ILE A 2 1.031 1.918 -8.407 1.00 0.00 C ATOM 0 HA ILE A 2 0.998 0.327 -4.580 1.00 0.00 H new ATOM 0 HB ILE A 2 0.549 -0.425 -6.931 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.477 2.572 -6.437 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.908 1.562 -6.479 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.217 0.586 -8.272 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.841 -0.478 -6.989 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.925 1.289 -6.798 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.647 2.798 -8.591 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.493 1.048 -8.874 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.039 2.074 -8.832 1.00 0.00 H new ATOM 29 N VAL A 3 -2.069 1.319 -4.142 1.00 0.00 N ATOM 30 CA VAL A 3 -2.899 2.226 -3.326 1.00 0.00 C ATOM 31 C VAL A 3 -2.351 2.297 -1.901 1.00 0.00 C ATOM 32 O VAL A 3 -1.878 1.306 -1.349 1.00 0.00 O ATOM 33 CB VAL A 3 -4.386 1.813 -3.362 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.262 2.488 -2.297 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.962 2.213 -4.722 1.00 0.00 C ATOM 0 H VAL A 3 -2.603 0.564 -4.572 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.848 3.228 -3.753 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.404 0.740 -3.172 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.290 2.139 -2.397 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.888 2.236 -1.305 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.231 3.569 -2.432 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.014 1.930 -4.769 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.870 3.291 -4.853 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.413 1.703 -5.514 1.00 0.00 H new ATOM 45 N GLU A 4 -2.368 3.512 -1.347 1.00 0.00 N ATOM 46 CA GLU A 4 -1.710 3.910 -0.087 1.00 0.00 C ATOM 47 C GLU A 4 -0.225 3.488 0.057 1.00 0.00 C ATOM 48 O GLU A 4 0.302 3.413 1.168 1.00 0.00 O ATOM 49 CB GLU A 4 -2.593 3.635 1.148 1.00 0.00 C ATOM 50 CG GLU A 4 -2.792 2.154 1.479 1.00 0.00 C ATOM 51 CD GLU A 4 -3.497 1.978 2.838 1.00 0.00 C ATOM 52 OE1 GLU A 4 -4.751 2.047 2.891 1.00 0.00 O ATOM 53 OE2 GLU A 4 -2.810 1.758 3.866 1.00 0.00 O1- ATOM 0 H GLU A 4 -2.865 4.289 -1.783 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.619 4.995 -0.147 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.149 4.129 2.012 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -3.570 4.091 0.987 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.383 1.679 0.695 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.826 1.650 1.499 1.00 0.00 H new ATOM 60 N GLN A 5 0.481 3.267 -1.061 1.00 0.00 N ATOM 61 CA GLN A 5 1.950 3.225 -1.131 1.00 0.00 C ATOM 62 C GLN A 5 2.479 4.422 -1.930 1.00 0.00 C ATOM 63 O GLN A 5 3.234 5.225 -1.383 1.00 0.00 O ATOM 64 CB GLN A 5 2.445 1.871 -1.678 1.00 0.00 C ATOM 65 CG GLN A 5 2.096 0.679 -0.768 1.00 0.00 C ATOM 66 CD GLN A 5 2.828 0.687 0.575 1.00 0.00 C ATOM 67 OE1 GLN A 5 3.860 0.052 0.753 1.00 0.00 O ATOM 68 NE2 GLN A 5 2.341 1.392 1.577 1.00 0.00 N ATOM 0 H GLN A 5 0.036 3.108 -1.965 1.00 0.00 H new ATOM 0 HA GLN A 5 2.355 3.309 -0.122 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.011 1.705 -2.664 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.526 1.914 -1.809 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.022 0.677 -0.585 1.00 0.00 H new ATOM 0 HG3 GLN A 5 2.331 -0.247 -1.293 1.00 0.00 H new ATOM 0 HE21 GLN A 5 1.483 1.929 1.453 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.822 1.400 2.476 1.00 0.00 H new ATOM 77 N CYS A 6 2.002 4.623 -3.166 1.00 0.00 N ATOM 78 CA CYS A 6 2.330 5.822 -3.955 1.00 0.00 C ATOM 79 C CYS A 6 1.382 7.021 -3.699 1.00 0.00 C ATOM 80 O CYS A 6 1.632 8.125 -4.188 1.00 0.00 O ATOM 81 CB CYS A 6 2.470 5.460 -5.438 1.00 0.00 C ATOM 82 SG CYS A 6 3.449 6.670 -6.380 1.00 0.00 S ATOM 0 H CYS A 6 1.384 3.968 -3.645 1.00 0.00 H new ATOM 0 HA CYS A 6 3.298 6.183 -3.608 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.937 4.479 -5.524 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.477 5.381 -5.882 1.00 0.00 H new ATOM 87 N CYS A 7 0.309 6.832 -2.911 1.00 0.00 N ATOM 88 CA CYS A 7 -0.594 7.923 -2.506 1.00 0.00 C ATOM 89 C CYS A 7 -0.201 8.568 -1.157 1.00 0.00 C ATOM 90 O CYS A 7 -0.513 9.735 -0.912 1.00 0.00 O ATOM 91 CB CYS A 7 -2.036 7.390 -2.525 1.00 0.00 C ATOM 92 SG CYS A 7 -3.342 8.614 -2.219 1.00 0.00 S ATOM 0 H CYS A 7 0.044 5.920 -2.538 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.508 8.741 -3.221 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.219 6.928 -3.495 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.121 6.603 -1.776 1.00 0.00 H new ATOM 97 N THR A 8 0.514 7.837 -0.288 1.00 0.00 N ATOM 98 CA THR A 8 1.018 8.342 1.010 1.00 0.00 C ATOM 99 C THR A 8 2.458 8.883 0.933 1.00 0.00 C ATOM 100 O THR A 8 2.817 9.812 1.661 1.00 0.00 O ATOM 101 CB THR A 8 0.849 7.271 2.102 1.00 0.00 C ATOM 102 OG1 THR A 8 0.953 7.852 3.384 1.00 0.00 O ATOM 103 CG2 THR A 8 1.871 6.142 2.008 1.00 0.00 C ATOM 0 H THR A 8 0.765 6.864 -0.464 1.00 0.00 H new ATOM 0 HA THR A 8 0.409 9.204 1.282 1.00 0.00 H new ATOM 0 HB THR A 8 -0.141 6.844 1.943 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.842 7.158 4.067 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.693 5.423 2.808 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.775 5.643 1.044 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.876 6.552 2.105 1.00 0.00 H new ATOM 111 N SER A 9 3.261 8.342 0.010 1.00 0.00 N ATOM 112 CA SER A 9 4.661 8.704 -0.254 1.00 0.00 C ATOM 113 C SER A 9 4.940 8.732 -1.761 1.00 0.00 C ATOM 114 O SER A 9 4.205 8.139 -2.550 1.00 0.00 O ATOM 115 CB SER A 9 5.609 7.693 0.410 1.00 0.00 C ATOM 116 OG SER A 9 5.503 7.738 1.826 1.00 0.00 O ATOM 0 H SER A 9 2.935 7.599 -0.608 1.00 0.00 H new ATOM 0 HA SER A 9 4.833 9.697 0.162 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.377 6.688 0.058 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.636 7.905 0.113 1.00 0.00 H new ATOM 0 HG SER A 9 6.116 7.083 2.221 1.00 0.00 H new ATOM 122 N ILE A 10 6.029 9.381 -2.176 1.00 0.00 N ATOM 123 CA ILE A 10 6.487 9.381 -3.576 1.00 0.00 C ATOM 124 C ILE A 10 6.960 7.976 -3.988 1.00 0.00 C ATOM 125 O ILE A 10 7.619 7.286 -3.205 1.00 0.00 O ATOM 126 CB ILE A 10 7.589 10.450 -3.774 1.00 0.00 C ATOM 127 CG1 ILE A 10 6.990 11.849 -3.507 1.00 0.00 C ATOM 128 CG2 ILE A 10 8.204 10.383 -5.180 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.937 13.039 -3.696 1.00 0.00 C ATOM 0 H ILE A 10 6.624 9.925 -1.552 1.00 0.00 H new ATOM 0 HA ILE A 10 5.654 9.643 -4.228 1.00 0.00 H new ATOM 0 HB ILE A 10 8.394 10.253 -3.066 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.133 11.986 -4.166 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.613 11.871 -2.485 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.973 11.149 -5.278 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.649 9.400 -5.336 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.427 10.551 -5.925 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.405 13.965 -3.480 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.784 12.941 -3.017 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.296 13.058 -4.725 1.00 0.00 H new ATOM 141 N CYS A 11 6.674 7.575 -5.232 1.00 0.00 N ATOM 142 CA CYS A 11 7.251 6.388 -5.870 1.00 0.00 C ATOM 143 C CYS A 11 7.951 6.722 -7.202 1.00 0.00 C ATOM 144 O CYS A 11 7.554 7.648 -7.915 1.00 0.00 O ATOM 145 CB CYS A 11 6.186 5.291 -6.029 1.00 0.00 C ATOM 146 SG CYS A 11 4.896 5.558 -7.284 1.00 0.00 S ATOM 0 H CYS A 11 6.022 8.077 -5.835 1.00 0.00 H new ATOM 0 HA CYS A 11 8.031 6.002 -5.213 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.696 4.357 -6.263 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.696 5.154 -5.065 1.00 0.00 H new ATOM 151 N SER A 12 8.983 5.946 -7.544 1.00 0.00 N ATOM 152 CA SER A 12 9.668 5.982 -8.849 1.00 0.00 C ATOM 153 C SER A 12 9.098 4.925 -9.799 1.00 0.00 C ATOM 154 O SER A 12 8.613 3.884 -9.350 1.00 0.00 O ATOM 155 CB SER A 12 11.176 5.753 -8.678 1.00 0.00 C ATOM 156 OG SER A 12 11.758 6.753 -7.856 1.00 0.00 O ATOM 0 H SER A 12 9.380 5.255 -6.907 1.00 0.00 H new ATOM 0 HA SER A 12 9.502 6.970 -9.279 1.00 0.00 H new ATOM 0 HB2 SER A 12 11.350 4.771 -8.238 1.00 0.00 H new ATOM 0 HB3 SER A 12 11.660 5.755 -9.655 1.00 0.00 H new ATOM 0 HG SER A 12 12.718 6.582 -7.763 1.00 0.00 H new ATOM 162 N LEU A 13 9.218 5.121 -11.116 1.00 0.00 N ATOM 163 CA LEU A 13 8.738 4.161 -12.127 1.00 0.00 C ATOM 164 C LEU A 13 9.332 2.749 -11.977 1.00 0.00 C ATOM 165 O LEU A 13 8.641 1.762 -12.213 1.00 0.00 O ATOM 166 CB LEU A 13 8.934 4.710 -13.551 1.00 0.00 C ATOM 167 CG LEU A 13 10.365 4.797 -14.118 1.00 0.00 C ATOM 168 CD1 LEU A 13 10.284 5.161 -15.600 1.00 0.00 C ATOM 169 CD2 LEU A 13 11.222 5.861 -13.430 1.00 0.00 C ATOM 0 H LEU A 13 9.652 5.952 -11.517 1.00 0.00 H new ATOM 0 HA LEU A 13 7.669 4.046 -11.946 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.347 4.090 -14.228 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.504 5.711 -13.582 1.00 0.00 H new ATOM 0 HG LEU A 13 10.831 3.826 -13.950 1.00 0.00 H new ATOM 0 HD11 LEU A 13 11.290 5.226 -16.014 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.721 4.395 -16.133 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.783 6.123 -15.712 1.00 0.00 H new ATOM 0 HD21 LEU A 13 12.217 5.871 -13.875 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.758 6.839 -13.556 1.00 0.00 H new ATOM 0 HD23 LEU A 13 11.303 5.632 -12.367 1.00 0.00 H new ATOM 181 N TYR A 14 10.566 2.647 -11.480 1.00 0.00 N ATOM 182 CA TYR A 14 11.248 1.383 -11.165 1.00 0.00 C ATOM 183 C TYR A 14 10.535 0.546 -10.081 1.00 0.00 C ATOM 184 O TYR A 14 10.733 -0.667 -9.994 1.00 0.00 O ATOM 185 CB TYR A 14 12.676 1.723 -10.716 1.00 0.00 C ATOM 186 CG TYR A 14 13.417 2.677 -11.641 1.00 0.00 C ATOM 187 CD1 TYR A 14 13.628 2.335 -12.990 1.00 0.00 C ATOM 188 CD2 TYR A 14 13.855 3.927 -11.157 1.00 0.00 C ATOM 189 CE1 TYR A 14 14.281 3.235 -13.856 1.00 0.00 C ATOM 190 CE2 TYR A 14 14.508 4.829 -12.019 1.00 0.00 C ATOM 191 CZ TYR A 14 14.725 4.485 -13.371 1.00 0.00 C ATOM 192 OH TYR A 14 15.357 5.363 -14.199 1.00 0.00 O ATOM 0 H TYR A 14 11.139 3.466 -11.278 1.00 0.00 H new ATOM 0 HA TYR A 14 11.243 0.763 -12.062 1.00 0.00 H new ATOM 0 HB2 TYR A 14 12.635 2.162 -9.719 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.248 0.799 -10.634 1.00 0.00 H new ATOM 0 HD1 TYR A 14 13.288 1.380 -13.363 1.00 0.00 H new ATOM 0 HD2 TYR A 14 13.689 4.193 -10.123 1.00 0.00 H new ATOM 0 HE1 TYR A 14 14.442 2.969 -14.890 1.00 0.00 H new ATOM 0 HE2 TYR A 14 14.843 5.785 -11.645 1.00 0.00 H new ATOM 0 HH TYR A 14 15.592 6.172 -13.699 1.00 0.00 H new ATOM 202 N GLN A 15 9.692 1.194 -9.272 1.00 0.00 N ATOM 203 CA GLN A 15 8.784 0.588 -8.291 1.00 0.00 C ATOM 204 C GLN A 15 7.363 0.469 -8.849 1.00 0.00 C ATOM 205 O GLN A 15 6.694 -0.542 -8.651 1.00 0.00 O ATOM 206 CB GLN A 15 8.743 1.456 -7.016 1.00 0.00 C ATOM 207 CG GLN A 15 10.098 1.929 -6.474 1.00 0.00 C ATOM 208 CD GLN A 15 9.862 2.840 -5.279 1.00 0.00 C ATOM 209 OE1 GLN A 15 9.807 4.057 -5.396 1.00 0.00 O ATOM 210 NE2 GLN A 15 9.633 2.288 -4.107 1.00 0.00 N ATOM 0 H GLN A 15 9.620 2.211 -9.284 1.00 0.00 H new ATOM 0 HA GLN A 15 9.157 -0.410 -8.061 1.00 0.00 H new ATOM 0 HB2 GLN A 15 8.130 2.334 -7.219 1.00 0.00 H new ATOM 0 HB3 GLN A 15 8.239 0.890 -6.232 1.00 0.00 H new ATOM 0 HG2 GLN A 15 10.706 1.073 -6.181 1.00 0.00 H new ATOM 0 HG3 GLN A 15 10.649 2.461 -7.250 1.00 0.00 H new ATOM 0 HE21 GLN A 15 9.677 1.274 -4.003 1.00 0.00 H new ATOM 0 HE22 GLN A 15 9.411 2.874 -3.302 1.00 0.00 H new ATOM 219 N LEU A 16 6.892 1.502 -9.551 1.00 0.00 N ATOM 220 CA LEU A 16 5.491 1.652 -9.931 1.00 0.00 C ATOM 221 C LEU A 16 5.113 0.800 -11.168 1.00 0.00 C ATOM 222 O LEU A 16 3.976 0.344 -11.274 1.00 0.00 O ATOM 223 CB LEU A 16 5.180 3.167 -9.950 1.00 0.00 C ATOM 224 CG LEU A 16 4.491 3.738 -11.188 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.974 3.589 -11.122 1.00 0.00 C ATOM 226 CD2 LEU A 16 4.777 5.237 -11.310 1.00 0.00 C ATOM 0 H LEU A 16 7.484 2.267 -9.875 1.00 0.00 H new ATOM 0 HA LEU A 16 4.808 1.219 -9.201 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.555 3.391 -9.086 1.00 0.00 H new ATOM 0 HB3 LEU A 16 6.119 3.703 -9.812 1.00 0.00 H new ATOM 0 HG LEU A 16 4.883 3.180 -12.039 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.528 4.009 -12.023 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.715 2.533 -11.047 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.594 4.119 -10.248 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.280 5.631 -12.196 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.403 5.752 -10.425 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.852 5.397 -11.395 1.00 0.00 H new ATOM 238 N GLU A 17 6.068 0.472 -12.045 1.00 0.00 N ATOM 239 CA GLU A 17 5.877 -0.510 -13.130 1.00 0.00 C ATOM 240 C GLU A 17 5.717 -1.957 -12.620 1.00 0.00 C ATOM 241 O GLU A 17 5.075 -2.769 -13.289 1.00 0.00 O ATOM 242 CB GLU A 17 7.047 -0.456 -14.129 1.00 0.00 C ATOM 243 CG GLU A 17 7.010 0.776 -15.041 1.00 0.00 C ATOM 244 CD GLU A 17 8.161 0.724 -16.063 1.00 0.00 C ATOM 245 OE1 GLU A 17 8.058 -0.040 -17.052 1.00 0.00 O1- ATOM 246 OE2 GLU A 17 9.183 1.429 -15.882 1.00 0.00 O ATOM 0 H GLU A 17 7.003 0.880 -12.026 1.00 0.00 H new ATOM 0 HA GLU A 17 4.947 -0.229 -13.624 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.987 -0.463 -13.577 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.032 -1.356 -14.744 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.054 0.821 -15.563 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.089 1.683 -14.441 1.00 0.00 H new ATOM 253 N ASN A 18 6.237 -2.295 -11.429 1.00 0.00 N ATOM 254 CA ASN A 18 6.138 -3.651 -10.860 1.00 0.00 C ATOM 255 C ASN A 18 4.677 -4.075 -10.632 1.00 0.00 C ATOM 256 O ASN A 18 4.326 -5.247 -10.789 1.00 0.00 O ATOM 257 CB ASN A 18 6.918 -3.718 -9.534 1.00 0.00 C ATOM 258 CG ASN A 18 8.421 -3.517 -9.683 1.00 0.00 C ATOM 259 OD1 ASN A 18 9.005 -3.640 -10.752 1.00 0.00 O ATOM 260 ND2 ASN A 18 9.104 -3.216 -8.603 1.00 0.00 N ATOM 0 H ASN A 18 6.738 -1.637 -10.833 1.00 0.00 H new ATOM 0 HA ASN A 18 6.572 -4.345 -11.580 1.00 0.00 H new ATOM 0 HB2 ASN A 18 6.527 -2.959 -8.856 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.737 -4.686 -9.067 1.00 0.00 H new ATOM 0 HD21 ASN A 18 10.114 -3.086 -8.658 1.00 0.00 H new ATOM 0 HD22 ASN A 18 8.624 -3.112 -7.709 1.00 0.00 H new ATOM 267 N TYR A 19 3.814 -3.106 -10.314 1.00 0.00 N ATOM 268 CA TYR A 19 2.367 -3.300 -10.157 1.00 0.00 C ATOM 269 C TYR A 19 1.622 -3.566 -11.479 1.00 0.00 C ATOM 270 O TYR A 19 0.525 -4.129 -11.456 1.00 0.00 O ATOM 271 CB TYR A 19 1.790 -2.071 -9.453 1.00 0.00 C ATOM 272 CG TYR A 19 2.402 -1.819 -8.089 1.00 0.00 C ATOM 273 CD1 TYR A 19 2.116 -2.671 -7.006 1.00 0.00 C ATOM 274 CD2 TYR A 19 3.228 -0.700 -7.901 1.00 0.00 C ATOM 275 CE1 TYR A 19 2.645 -2.388 -5.731 1.00 0.00 C ATOM 276 CE2 TYR A 19 3.757 -0.410 -6.630 1.00 0.00 C ATOM 277 CZ TYR A 19 3.465 -1.253 -5.538 1.00 0.00 C ATOM 278 OH TYR A 19 3.959 -0.957 -4.304 1.00 0.00 O ATOM 0 H TYR A 19 4.107 -2.142 -10.155 1.00 0.00 H new ATOM 0 HA TYR A 19 2.220 -4.201 -9.561 1.00 0.00 H new ATOM 0 HB2 TYR A 19 1.946 -1.194 -10.081 1.00 0.00 H new ATOM 0 HB3 TYR A 19 0.713 -2.196 -9.343 1.00 0.00 H new ATOM 0 HD1 TYR A 19 1.492 -3.540 -7.152 1.00 0.00 H new ATOM 0 HD2 TYR A 19 3.459 -0.057 -8.738 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.423 -3.040 -4.899 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.386 0.457 -6.491 1.00 0.00 H new ATOM 0 HH TYR A 19 4.503 -0.144 -4.356 1.00 0.00 H new ATOM 288 N CYS A 20 2.209 -3.210 -12.627 1.00 0.00 N ATOM 289 CA CYS A 20 1.710 -3.605 -13.947 1.00 0.00 C ATOM 290 C CYS A 20 2.136 -5.044 -14.292 1.00 0.00 C ATOM 291 O CYS A 20 1.301 -5.864 -14.674 1.00 0.00 O ATOM 292 CB CYS A 20 2.222 -2.612 -14.996 1.00 0.00 C ATOM 293 SG CYS A 20 1.591 -2.885 -16.673 1.00 0.00 S ATOM 0 H CYS A 20 3.051 -2.635 -12.665 1.00 0.00 H new ATOM 0 HA CYS A 20 0.620 -3.586 -13.938 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.954 -1.603 -14.682 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.311 -2.660 -15.020 1.00 0.00 H new ATOM 298 N ASN A 21 3.428 -5.363 -14.129 1.00 0.00 N ATOM 299 CA ASN A 21 3.998 -6.694 -14.372 1.00 0.00 C ATOM 300 C ASN A 21 5.185 -6.981 -13.432 1.00 0.00 C ATOM 301 O ASN A 21 6.186 -6.251 -13.422 1.00 0.00 O ATOM 302 CB ASN A 21 4.390 -6.796 -15.860 1.00 0.00 C ATOM 303 CG ASN A 21 4.870 -8.190 -16.231 1.00 0.00 C ATOM 304 OD1 ASN A 21 6.052 -8.496 -16.199 1.00 0.00 O ATOM 305 ND2 ASN A 21 3.975 -9.089 -16.574 1.00 0.00 N ATOM 0 H ASN A 21 4.122 -4.684 -13.816 1.00 0.00 H new ATOM 0 HA ASN A 21 3.254 -7.459 -14.150 1.00 0.00 H new ATOM 0 HB2 ASN A 21 3.533 -6.532 -16.479 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.176 -6.073 -16.078 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.269 -10.036 -16.812 1.00 0.00 H new ATOM 0 HD22 ASN A 21 2.986 -8.839 -16.603 1.00 0.00 H new ATOM 313 N PHE B 1 8.144 9.632 -17.391 1.00 0.00 N ATOM 314 CA PHE B 1 7.651 9.846 -16.030 1.00 0.00 C ATOM 315 C PHE B 1 8.530 10.831 -15.238 1.00 0.00 C ATOM 316 O PHE B 1 9.751 10.878 -15.420 1.00 0.00 O ATOM 317 CB PHE B 1 7.571 8.492 -15.306 1.00 0.00 C ATOM 318 CG PHE B 1 6.941 8.527 -13.924 1.00 0.00 C ATOM 319 CD1 PHE B 1 5.543 8.635 -13.788 1.00 0.00 C ATOM 320 CD2 PHE B 1 7.748 8.436 -12.772 1.00 0.00 C ATOM 321 CE1 PHE B 1 4.957 8.656 -12.509 1.00 0.00 C ATOM 322 CE2 PHE B 1 7.159 8.443 -11.495 1.00 0.00 C ATOM 323 CZ PHE B 1 5.765 8.559 -11.362 1.00 0.00 C ATOM 0 H1 PHE B 1 7.910 8.666 -17.697 1.00 0.00 H new ATOM 0 H2 PHE B 1 7.697 10.317 -18.034 1.00 0.00 H new ATOM 0 H3 PHE B 1 9.176 9.761 -17.411 1.00 0.00 H new ATOM 0 HA PHE B 1 6.660 10.294 -16.094 1.00 0.00 H new ATOM 0 HB2 PHE B 1 7.003 7.800 -15.928 1.00 0.00 H new ATOM 0 HB3 PHE B 1 8.579 8.087 -15.217 1.00 0.00 H new ATOM 0 HD1 PHE B 1 4.920 8.702 -14.667 1.00 0.00 H new ATOM 0 HD2 PHE B 1 8.821 8.361 -12.870 1.00 0.00 H new ATOM 0 HE1 PHE B 1 3.886 8.747 -12.408 1.00 0.00 H new ATOM 0 HE2 PHE B 1 7.779 8.359 -10.615 1.00 0.00 H new ATOM 0 HZ PHE B 1 5.315 8.574 -10.380 1.00 0.00 H new ATOM 333 N VAL B 2 7.910 11.577 -14.318 1.00 0.00 N ATOM 334 CA VAL B 2 8.581 12.379 -13.279 1.00 0.00 C ATOM 335 C VAL B 2 7.912 12.134 -11.926 1.00 0.00 C ATOM 336 O VAL B 2 6.681 12.093 -11.830 1.00 0.00 O ATOM 337 CB VAL B 2 8.632 13.887 -13.613 1.00 0.00 C ATOM 338 CG1 VAL B 2 9.559 14.162 -14.802 1.00 0.00 C ATOM 339 CG2 VAL B 2 7.263 14.515 -13.918 1.00 0.00 C ATOM 0 H VAL B 2 6.893 11.644 -14.271 1.00 0.00 H new ATOM 0 HA VAL B 2 9.620 12.051 -13.235 1.00 0.00 H new ATOM 0 HB VAL B 2 9.014 14.352 -12.704 1.00 0.00 H new ATOM 0 HG11 VAL B 2 9.574 15.231 -15.012 1.00 0.00 H new ATOM 0 HG12 VAL B 2 10.568 13.826 -14.562 1.00 0.00 H new ATOM 0 HG13 VAL B 2 9.196 13.625 -15.678 1.00 0.00 H new ATOM 0 HG21 VAL B 2 7.390 15.574 -14.142 1.00 0.00 H new ATOM 0 HG22 VAL B 2 6.816 14.014 -14.777 1.00 0.00 H new ATOM 0 HG23 VAL B 2 6.610 14.403 -13.052 1.00 0.00 H new ATOM 349 N ASN B 3 8.719 11.949 -10.876 1.00 0.00 N ATOM 350 CA ASN B 3 8.218 11.545 -9.560 1.00 0.00 C ATOM 351 C ASN B 3 7.247 12.559 -8.942 1.00 0.00 C ATOM 352 O ASN B 3 7.436 13.776 -9.014 1.00 0.00 O ATOM 353 CB ASN B 3 9.357 11.291 -8.566 1.00 0.00 C ATOM 354 CG ASN B 3 10.111 9.986 -8.787 1.00 0.00 C ATOM 355 OD1 ASN B 3 10.143 9.414 -9.867 1.00 0.00 O ATOM 356 ND2 ASN B 3 10.751 9.477 -7.760 1.00 0.00 N ATOM 0 H ASN B 3 9.731 12.074 -10.914 1.00 0.00 H new ATOM 0 HA ASN B 3 7.675 10.618 -9.744 1.00 0.00 H new ATOM 0 HB2 ASN B 3 10.064 12.118 -8.624 1.00 0.00 H new ATOM 0 HB3 ASN B 3 8.947 11.292 -7.556 1.00 0.00 H new ATOM 0 HD21 ASN B 3 11.273 8.607 -7.865 1.00 0.00 H new ATOM 0 HD22 ASN B 3 10.726 9.952 -6.858 1.00 0.00 H new ATOM 363 N GLN B 4 6.230 12.006 -8.286 1.00 0.00 N ATOM 364 CA GLN B 4 5.169 12.677 -7.552 1.00 0.00 C ATOM 365 C GLN B 4 4.394 11.608 -6.759 1.00 0.00 C ATOM 366 O GLN B 4 4.584 10.402 -6.942 1.00 0.00 O ATOM 367 CB GLN B 4 4.259 13.449 -8.535 1.00 0.00 C ATOM 368 CG GLN B 4 3.556 12.576 -9.589 1.00 0.00 C ATOM 369 CD GLN B 4 3.203 13.369 -10.844 1.00 0.00 C ATOM 370 OE1 GLN B 4 2.153 13.992 -10.950 1.00 0.00 O ATOM 371 NE2 GLN B 4 4.067 13.395 -11.839 1.00 0.00 N ATOM 0 H GLN B 4 6.121 10.992 -8.254 1.00 0.00 H new ATOM 0 HA GLN B 4 5.573 13.410 -6.853 1.00 0.00 H new ATOM 0 HB2 GLN B 4 3.501 13.983 -7.962 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.859 14.201 -9.048 1.00 0.00 H new ATOM 0 HG2 GLN B 4 4.203 11.741 -9.858 1.00 0.00 H new ATOM 0 HG3 GLN B 4 2.648 12.151 -9.161 1.00 0.00 H new ATOM 0 HE21 GLN B 4 4.945 12.881 -11.765 1.00 0.00 H new ATOM 0 HE22 GLN B 4 3.857 13.929 -12.683 1.00 0.00 H new ATOM 380 N HIS B 5 3.503 12.058 -5.887 1.00 0.00 N ATOM 381 CA HIS B 5 2.442 11.236 -5.286 1.00 0.00 C ATOM 382 C HIS B 5 1.282 11.045 -6.282 1.00 0.00 C ATOM 383 O HIS B 5 0.814 12.026 -6.868 1.00 0.00 O ATOM 384 CB HIS B 5 1.917 11.903 -4.005 1.00 0.00 C ATOM 385 CG HIS B 5 2.948 12.250 -2.954 1.00 0.00 C ATOM 386 ND1 HIS B 5 3.032 11.685 -1.678 1.00 0.00 N ATOM 387 CD2 HIS B 5 3.867 13.257 -3.048 1.00 0.00 C ATOM 388 CE1 HIS B 5 3.996 12.366 -1.034 1.00 0.00 C ATOM 389 NE2 HIS B 5 4.506 13.320 -1.830 1.00 0.00 N ATOM 0 H HIS B 5 3.491 13.026 -5.565 1.00 0.00 H new ATOM 0 HA HIS B 5 2.861 10.261 -5.037 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.395 12.818 -4.286 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.179 11.240 -3.553 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.055 13.881 -3.909 1.00 0.00 H new ATOM 0 HE1 HIS B 5 4.315 12.173 -0.020 1.00 0.00 H new ATOM 0 HE2 HIS B 5 5.242 13.979 -1.575 1.00 0.00 H new ATOM 397 N LEU B 6 0.791 9.814 -6.460 1.00 0.00 N ATOM 398 CA LEU B 6 -0.374 9.470 -7.287 1.00 0.00 C ATOM 399 C LEU B 6 -1.450 8.748 -6.456 1.00 0.00 C ATOM 400 O LEU B 6 -1.128 7.905 -5.621 1.00 0.00 O ATOM 401 CB LEU B 6 0.058 8.562 -8.451 1.00 0.00 C ATOM 402 CG LEU B 6 0.860 9.139 -9.621 1.00 0.00 C ATOM 403 CD1 LEU B 6 0.291 10.447 -10.171 1.00 0.00 C ATOM 404 CD2 LEU B 6 2.350 9.282 -9.326 1.00 0.00 C ATOM 0 H LEU B 6 1.210 8.997 -6.015 1.00 0.00 H new ATOM 0 HA LEU B 6 -0.795 10.397 -7.676 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.646 7.749 -8.026 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.846 8.117 -8.867 1.00 0.00 H new ATOM 0 HG LEU B 6 0.754 8.389 -10.404 1.00 0.00 H new ATOM 0 HD11 LEU B 6 0.911 10.795 -10.997 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -0.726 10.281 -10.526 1.00 0.00 H new ATOM 0 HD13 LEU B 6 0.281 11.200 -9.383 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.855 9.696 -10.198 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.490 9.948 -8.475 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.770 8.304 -9.094 1.00 0.00 H new ATOM 416 N CYS B 7 -2.729 9.027 -6.721 1.00 0.00 N ATOM 417 CA CYS B 7 -3.866 8.533 -5.937 1.00 0.00 C ATOM 418 C CYS B 7 -5.062 8.140 -6.826 1.00 0.00 C ATOM 419 O CYS B 7 -5.231 8.677 -7.923 1.00 0.00 O ATOM 420 CB CYS B 7 -4.280 9.642 -4.962 1.00 0.00 C ATOM 421 SG CYS B 7 -3.104 10.061 -3.642 1.00 0.00 S ATOM 0 H CYS B 7 -3.010 9.616 -7.505 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.563 7.632 -5.404 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -4.477 10.545 -5.540 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -5.222 9.350 -4.497 1.00 0.00 H new ATOM 426 N GLY B 8 -5.921 7.234 -6.342 1.00 0.00 N ATOM 427 CA GLY B 8 -7.220 6.908 -6.954 1.00 0.00 C ATOM 428 C GLY B 8 -7.148 6.518 -8.437 1.00 0.00 C ATOM 429 O GLY B 8 -6.288 5.741 -8.853 1.00 0.00 O ATOM 0 H GLY B 8 -5.731 6.695 -5.497 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -7.673 6.087 -6.398 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -7.882 7.768 -6.850 1.00 0.00 H new ATOM 433 N SER B 9 -8.036 7.087 -9.254 1.00 0.00 N ATOM 434 CA SER B 9 -8.058 6.885 -10.712 1.00 0.00 C ATOM 435 C SER B 9 -6.792 7.391 -11.418 1.00 0.00 C ATOM 436 O SER B 9 -6.358 6.785 -12.402 1.00 0.00 O ATOM 437 CB SER B 9 -9.296 7.568 -11.308 1.00 0.00 C ATOM 438 OG SER B 9 -9.357 8.934 -10.920 1.00 0.00 O ATOM 0 H SER B 9 -8.772 7.710 -8.922 1.00 0.00 H new ATOM 0 HA SER B 9 -8.097 5.809 -10.880 1.00 0.00 H new ATOM 0 HB2 SER B 9 -9.268 7.495 -12.395 1.00 0.00 H new ATOM 0 HB3 SER B 9 -10.197 7.051 -10.977 1.00 0.00 H new ATOM 0 HG SER B 9 -10.153 9.350 -11.312 1.00 0.00 H new ATOM 444 N HIS B 10 -6.135 8.434 -10.894 1.00 0.00 N ATOM 445 CA HIS B 10 -4.884 8.962 -11.454 1.00 0.00 C ATOM 446 C HIS B 10 -3.716 7.989 -11.252 1.00 0.00 C ATOM 447 O HIS B 10 -2.840 7.915 -12.108 1.00 0.00 O ATOM 448 CB HIS B 10 -4.566 10.345 -10.862 1.00 0.00 C ATOM 449 CG HIS B 10 -5.435 11.457 -11.404 1.00 0.00 C ATOM 450 ND1 HIS B 10 -4.985 12.521 -12.193 1.00 0.00 N ATOM 451 CD2 HIS B 10 -6.779 11.592 -11.213 1.00 0.00 C ATOM 452 CE1 HIS B 10 -6.071 13.270 -12.459 1.00 0.00 C ATOM 453 NE2 HIS B 10 -7.160 12.735 -11.881 1.00 0.00 N ATOM 0 H HIS B 10 -6.457 8.937 -10.067 1.00 0.00 H new ATOM 0 HA HIS B 10 -5.024 9.075 -12.529 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -4.682 10.301 -9.779 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -3.521 10.583 -11.061 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -7.420 10.931 -10.648 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -6.068 14.172 -13.052 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -8.107 13.111 -11.929 1.00 0.00 H new ATOM 461 N LEU B 11 -3.727 7.192 -10.179 1.00 0.00 N ATOM 462 CA LEU B 11 -2.755 6.119 -9.939 1.00 0.00 C ATOM 463 C LEU B 11 -2.923 4.954 -10.929 1.00 0.00 C ATOM 464 O LEU B 11 -1.934 4.442 -11.456 1.00 0.00 O ATOM 465 CB LEU B 11 -2.908 5.664 -8.476 1.00 0.00 C ATOM 466 CG LEU B 11 -1.894 4.624 -7.977 1.00 0.00 C ATOM 467 CD1 LEU B 11 -0.470 5.169 -7.983 1.00 0.00 C ATOM 468 CD2 LEU B 11 -2.252 4.269 -6.534 1.00 0.00 C ATOM 0 H LEU B 11 -4.424 7.275 -9.439 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.744 6.492 -10.105 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.840 6.543 -7.835 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.910 5.254 -8.348 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.937 3.760 -8.640 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.215 4.401 -7.623 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.194 5.454 -8.998 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.412 6.041 -7.332 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.546 3.530 -6.155 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.206 5.166 -5.916 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.261 3.857 -6.500 1.00 0.00 H new ATOM 480 N VAL B 12 -4.171 4.574 -11.229 1.00 0.00 N ATOM 481 CA VAL B 12 -4.494 3.526 -12.215 1.00 0.00 C ATOM 482 C VAL B 12 -4.100 3.963 -13.631 1.00 0.00 C ATOM 483 O VAL B 12 -3.477 3.195 -14.363 1.00 0.00 O ATOM 484 CB VAL B 12 -5.987 3.139 -12.143 1.00 0.00 C ATOM 485 CG1 VAL B 12 -6.356 2.060 -13.169 1.00 0.00 C ATOM 486 CG2 VAL B 12 -6.346 2.589 -10.756 1.00 0.00 C ATOM 0 H VAL B 12 -4.995 4.987 -10.792 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.910 2.640 -11.967 1.00 0.00 H new ATOM 0 HB VAL B 12 -6.542 4.053 -12.355 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -7.416 1.821 -13.080 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -6.150 2.428 -14.174 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -5.765 1.163 -12.983 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -7.403 2.324 -10.732 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.745 1.703 -10.549 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -6.145 3.348 -10.000 1.00 0.00 H new ATOM 496 N GLU B 13 -4.382 5.213 -14.010 1.00 0.00 N ATOM 497 CA GLU B 13 -3.945 5.773 -15.296 1.00 0.00 C ATOM 498 C GLU B 13 -2.418 5.920 -15.370 1.00 0.00 C ATOM 499 O GLU B 13 -1.822 5.530 -16.373 1.00 0.00 O ATOM 500 CB GLU B 13 -4.636 7.120 -15.561 1.00 0.00 C ATOM 501 CG GLU B 13 -6.116 6.944 -15.924 1.00 0.00 C ATOM 502 CD GLU B 13 -6.762 8.294 -16.294 1.00 0.00 C ATOM 503 OE1 GLU B 13 -6.675 8.706 -17.477 1.00 0.00 O1- ATOM 504 OE2 GLU B 13 -7.374 8.948 -15.415 1.00 0.00 O ATOM 0 H GLU B 13 -4.918 5.865 -13.437 1.00 0.00 H new ATOM 0 HA GLU B 13 -4.239 5.070 -16.075 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -4.552 7.751 -14.676 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -4.123 7.638 -16.371 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -6.208 6.252 -16.761 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -6.649 6.501 -15.083 1.00 0.00 H new ATOM 511 N ALA B 14 -1.759 6.408 -14.314 1.00 0.00 N ATOM 512 CA ALA B 14 -0.306 6.579 -14.290 1.00 0.00 C ATOM 513 C ALA B 14 0.451 5.250 -14.440 1.00 0.00 C ATOM 514 O ALA B 14 1.442 5.203 -15.171 1.00 0.00 O ATOM 515 CB ALA B 14 0.100 7.299 -12.999 1.00 0.00 C ATOM 0 H ALA B 14 -2.221 6.696 -13.451 1.00 0.00 H new ATOM 0 HA ALA B 14 -0.027 7.185 -15.152 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.182 7.427 -12.979 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -0.382 8.276 -12.960 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -0.211 6.706 -12.139 1.00 0.00 H new ATOM 521 N LEU B 15 -0.020 4.160 -13.814 1.00 0.00 N ATOM 522 CA LEU B 15 0.654 2.859 -13.908 1.00 0.00 C ATOM 523 C LEU B 15 0.436 2.202 -15.274 1.00 0.00 C ATOM 524 O LEU B 15 1.352 1.585 -15.814 1.00 0.00 O ATOM 525 CB LEU B 15 0.336 1.962 -12.696 1.00 0.00 C ATOM 526 CG LEU B 15 -1.023 1.236 -12.643 1.00 0.00 C ATOM 527 CD1 LEU B 15 -1.056 -0.055 -13.471 1.00 0.00 C ATOM 528 CD2 LEU B 15 -1.330 0.839 -11.197 1.00 0.00 C ATOM 0 H LEU B 15 -0.863 4.155 -13.239 1.00 0.00 H new ATOM 0 HA LEU B 15 1.730 3.025 -13.853 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.117 1.204 -12.633 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.416 2.578 -11.800 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.753 1.934 -13.053 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.041 -0.515 -13.389 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.850 0.177 -14.516 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.301 -0.746 -13.097 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.291 0.325 -11.157 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.548 0.175 -10.828 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.370 1.733 -10.575 1.00 0.00 H new ATOM 540 N TYR B 16 -0.737 2.404 -15.876 1.00 0.00 N ATOM 541 CA TYR B 16 -1.025 2.002 -17.254 1.00 0.00 C ATOM 542 C TYR B 16 -0.130 2.761 -18.253 1.00 0.00 C ATOM 543 O TYR B 16 0.473 2.146 -19.137 1.00 0.00 O ATOM 544 CB TYR B 16 -2.528 2.222 -17.503 1.00 0.00 C ATOM 545 CG TYR B 16 -2.904 2.536 -18.935 1.00 0.00 C ATOM 546 CD1 TYR B 16 -2.934 1.520 -19.909 1.00 0.00 C ATOM 547 CD2 TYR B 16 -3.188 3.868 -19.290 1.00 0.00 C ATOM 548 CE1 TYR B 16 -3.251 1.839 -21.244 1.00 0.00 C ATOM 549 CE2 TYR B 16 -3.503 4.192 -20.624 1.00 0.00 C ATOM 550 CZ TYR B 16 -3.535 3.175 -21.606 1.00 0.00 C ATOM 551 OH TYR B 16 -3.838 3.474 -22.899 1.00 0.00 O ATOM 0 H TYR B 16 -1.525 2.858 -15.414 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.794 0.948 -17.406 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -3.067 1.327 -17.190 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.870 3.038 -16.867 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -2.715 0.499 -19.634 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -3.164 4.643 -18.538 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.277 1.061 -21.992 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.720 5.214 -20.896 1.00 0.00 H new ATOM 0 HH TYR B 16 -4.008 4.436 -22.981 1.00 0.00 H new ATOM 561 N LEU B 17 0.025 4.076 -18.072 1.00 0.00 N ATOM 562 CA LEU B 17 0.803 4.946 -18.964 1.00 0.00 C ATOM 563 C LEU B 17 2.312 4.678 -18.882 1.00 0.00 C ATOM 564 O LEU B 17 2.977 4.597 -19.916 1.00 0.00 O ATOM 565 CB LEU B 17 0.515 6.420 -18.625 1.00 0.00 C ATOM 566 CG LEU B 17 -0.834 6.958 -19.139 1.00 0.00 C ATOM 567 CD1 LEU B 17 -1.099 8.339 -18.539 1.00 0.00 C ATOM 568 CD2 LEU B 17 -0.868 7.088 -20.664 1.00 0.00 C ATOM 0 H LEU B 17 -0.394 4.576 -17.288 1.00 0.00 H new ATOM 0 HA LEU B 17 0.494 4.725 -19.986 1.00 0.00 H new ATOM 0 HB2 LEU B 17 0.548 6.541 -17.542 1.00 0.00 H new ATOM 0 HB3 LEU B 17 1.315 7.035 -19.038 1.00 0.00 H new ATOM 0 HG LEU B 17 -1.597 6.241 -18.836 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -2.054 8.717 -18.904 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -1.130 8.264 -17.452 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -0.302 9.022 -18.832 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -1.840 7.471 -20.975 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -0.087 7.775 -20.988 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.702 6.110 -21.116 1.00 0.00 H new ATOM 580 N VAL B 18 2.856 4.520 -17.671 1.00 0.00 N ATOM 581 CA VAL B 18 4.298 4.291 -17.459 1.00 0.00 C ATOM 582 C VAL B 18 4.721 2.865 -17.834 1.00 0.00 C ATOM 583 O VAL B 18 5.848 2.650 -18.280 1.00 0.00 O ATOM 584 CB VAL B 18 4.678 4.665 -16.016 1.00 0.00 C ATOM 585 CG1 VAL B 18 4.244 3.630 -14.983 1.00 0.00 C ATOM 586 CG2 VAL B 18 6.178 4.871 -15.842 1.00 0.00 C ATOM 0 H VAL B 18 2.314 4.546 -16.808 1.00 0.00 H new ATOM 0 HA VAL B 18 4.855 4.942 -18.133 1.00 0.00 H new ATOM 0 HB VAL B 18 4.141 5.598 -15.842 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.545 3.960 -13.989 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.160 3.516 -15.015 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.716 2.673 -15.206 1.00 0.00 H new ATOM 0 HG21 VAL B 18 6.391 5.133 -14.806 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.704 3.952 -16.100 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.513 5.676 -16.496 1.00 0.00 H new ATOM 596 N CYS B 19 3.798 1.902 -17.727 1.00 0.00 N ATOM 597 CA CYS B 19 3.993 0.531 -18.199 1.00 0.00 C ATOM 598 C CYS B 19 3.890 0.417 -19.727 1.00 0.00 C ATOM 599 O CYS B 19 4.609 -0.372 -20.338 1.00 0.00 O ATOM 600 CB CYS B 19 2.940 -0.349 -17.525 1.00 0.00 C ATOM 601 SG CYS B 19 3.080 -2.126 -17.829 1.00 0.00 S ATOM 0 H CYS B 19 2.883 2.058 -17.304 1.00 0.00 H new ATOM 0 HA CYS B 19 5.000 0.206 -17.937 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.988 -0.180 -16.449 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.955 -0.020 -17.856 1.00 0.00 H new ATOM 606 N GLY B 20 2.977 1.167 -20.355 1.00 0.00 N ATOM 607 CA GLY B 20 2.731 1.099 -21.800 1.00 0.00 C ATOM 608 C GLY B 20 2.235 -0.278 -22.269 1.00 0.00 C ATOM 609 O GLY B 20 2.429 -0.643 -23.429 1.00 0.00 O ATOM 0 H GLY B 20 2.385 1.842 -19.872 1.00 0.00 H new ATOM 0 HA2 GLY B 20 1.994 1.855 -22.072 1.00 0.00 H new ATOM 0 HA3 GLY B 20 3.651 1.346 -22.330 1.00 0.00 H new