USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 343 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 10 HIS : no HD1:sc= -0.762 K(o=-0.76,f=-0.23) USER MOD Set 1.2: A 24 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0631) USER MOD Single : A 6 THR OG1 : rot -29:sc= 0.175 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -1.22 X(o=-1.2,f=-1.3) USER MOD Single : A 13 LYS NZ :NH3+ 158:sc= -0.0315 (180deg=-0.229) USER MOD Single : A 16 ASN : amide:sc= -0.127 X(o=-0.13,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc=-0.00924 K(o=-0.0092,f=-1) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 6 -11.949 -0.830 -6.707 1.00 0.00 N ATOM 2 CA THR A 6 -10.833 -0.901 -7.685 1.00 0.00 C ATOM 3 C THR A 6 -9.547 -0.327 -7.097 1.00 0.00 C ATOM 4 O THR A 6 -8.716 0.223 -7.818 1.00 0.00 O ATOM 5 CB THR A 6 -11.232 -0.121 -8.939 1.00 0.00 C ATOM 6 OG1 THR A 6 -11.630 1.196 -8.604 1.00 0.00 O ATOM 7 CG2 THR A 6 -12.367 -0.763 -9.707 1.00 0.00 C ATOM 0 HA THR A 6 -10.644 -1.945 -7.935 1.00 0.00 H new ATOM 0 HB THR A 6 -10.344 -0.116 -9.572 1.00 0.00 H new ATOM 0 HG1 THR A 6 -12.001 1.205 -7.697 1.00 0.00 H new ATOM 0 HG21 THR A 6 -12.600 -0.159 -10.584 1.00 0.00 H new ATOM 0 HG22 THR A 6 -12.072 -1.764 -10.023 1.00 0.00 H new ATOM 0 HG23 THR A 6 -13.247 -0.829 -9.068 1.00 0.00 H new ATOM 15 N CYS A 7 -9.392 -0.458 -5.784 1.00 0.00 N ATOM 16 CA CYS A 7 -8.207 0.049 -5.100 1.00 0.00 C ATOM 17 C CYS A 7 -8.071 -0.563 -3.715 1.00 0.00 C ATOM 18 O CYS A 7 -9.033 -0.633 -2.951 1.00 0.00 O ATOM 19 CB CYS A 7 -8.262 1.575 -5.000 1.00 0.00 C ATOM 20 SG CYS A 7 -7.082 2.434 -6.091 1.00 0.00 S ATOM 0 H CYS A 7 -10.071 -0.910 -5.172 1.00 0.00 H new ATOM 0 HA CYS A 7 -7.333 -0.236 -5.685 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -9.272 1.908 -5.240 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.067 1.868 -3.969 1.00 0.00 H new ATOM 25 N ILE A 8 -6.863 -1.011 -3.408 1.00 0.00 N ATOM 26 CA ILE A 8 -6.568 -1.628 -2.132 1.00 0.00 C ATOM 27 C ILE A 8 -6.369 -0.573 -1.043 1.00 0.00 C ATOM 28 O ILE A 8 -6.175 0.607 -1.337 1.00 0.00 O ATOM 29 CB ILE A 8 -5.309 -2.517 -2.260 1.00 0.00 C ATOM 30 CG1 ILE A 8 -5.615 -3.940 -1.802 1.00 0.00 C ATOM 31 CG2 ILE A 8 -4.131 -1.937 -1.490 1.00 0.00 C ATOM 32 CD1 ILE A 8 -5.368 -4.979 -2.873 1.00 0.00 C ATOM 0 H ILE A 8 -6.063 -0.955 -4.038 1.00 0.00 H new ATOM 0 HA ILE A 8 -7.417 -2.248 -1.843 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.024 -2.545 -3.312 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -5.003 -4.174 -0.931 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.656 -3.996 -1.484 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.265 -2.589 -1.604 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.893 -0.947 -1.880 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.390 -1.858 -0.434 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.605 -5.968 -2.482 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.000 -4.769 -3.736 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.321 -4.949 -3.174 1.00 0.00 H new ATOM 44 N GLY A 9 -6.421 -1.007 0.212 1.00 0.00 N ATOM 45 CA GLY A 9 -6.245 -0.089 1.321 1.00 0.00 C ATOM 46 C GLY A 9 -4.908 -0.264 2.014 1.00 0.00 C ATOM 47 O GLY A 9 -3.931 0.402 1.669 1.00 0.00 O ATOM 0 H GLY A 9 -6.582 -1.978 0.480 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.331 0.935 0.958 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.047 -0.239 2.043 1.00 0.00 H new ATOM 51 N HIS A 10 -4.863 -1.161 2.993 1.00 0.00 N ATOM 52 CA HIS A 10 -3.636 -1.422 3.736 1.00 0.00 C ATOM 53 C HIS A 10 -3.619 -2.848 4.278 1.00 0.00 C ATOM 54 O HIS A 10 -4.573 -3.291 4.917 1.00 0.00 O ATOM 55 CB HIS A 10 -3.492 -0.424 4.887 1.00 0.00 C ATOM 56 CG HIS A 10 -4.743 -0.256 5.691 1.00 0.00 C ATOM 57 ND1 HIS A 10 -5.505 0.894 5.666 1.00 0.00 N ATOM 58 CD2 HIS A 10 -5.367 -1.098 6.548 1.00 0.00 C ATOM 59 CE1 HIS A 10 -6.542 0.750 6.472 1.00 0.00 C ATOM 60 NE2 HIS A 10 -6.481 -0.450 7.017 1.00 0.00 N ATOM 0 H HIS A 10 -5.663 -1.720 3.291 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.795 -1.304 3.053 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.688 -0.754 5.545 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.196 0.544 4.483 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.047 -2.095 6.813 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -7.309 1.489 6.654 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -7.154 -0.834 7.680 1.00 0.00 H new ATOM 69 N TYR A 11 -2.528 -3.561 4.016 1.00 0.00 N ATOM 70 CA TYR A 11 -2.384 -4.938 4.474 1.00 0.00 C ATOM 71 C TYR A 11 -3.468 -5.826 3.874 1.00 0.00 C ATOM 72 O TYR A 11 -4.329 -6.344 4.586 1.00 0.00 O ATOM 73 CB TYR A 11 -2.441 -4.998 6.003 1.00 0.00 C ATOM 74 CG TYR A 11 -1.218 -4.414 6.675 1.00 0.00 C ATOM 75 CD1 TYR A 11 -0.951 -3.053 6.610 1.00 0.00 C ATOM 76 CD2 TYR A 11 -0.333 -5.225 7.373 1.00 0.00 C ATOM 77 CE1 TYR A 11 0.165 -2.515 7.221 1.00 0.00 C ATOM 78 CE2 TYR A 11 0.786 -4.694 7.989 1.00 0.00 C ATOM 79 CZ TYR A 11 1.029 -3.338 7.909 1.00 0.00 C ATOM 80 OH TYR A 11 2.142 -2.807 8.519 1.00 0.00 O ATOM 0 H TYR A 11 -1.730 -3.207 3.488 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.414 -5.307 4.141 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -3.326 -4.462 6.347 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.556 -6.036 6.314 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.627 -2.404 6.073 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.521 -6.287 7.436 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.359 -1.454 7.160 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.465 -5.337 8.529 1.00 0.00 H new ATOM 0 HH TYR A 11 2.645 -3.522 8.962 1.00 0.00 H new ATOM 90 N GLN A 12 -3.419 -5.999 2.557 1.00 0.00 N ATOM 91 CA GLN A 12 -4.398 -6.826 1.859 1.00 0.00 C ATOM 92 C GLN A 12 -3.768 -8.136 1.393 1.00 0.00 C ATOM 93 O GLN A 12 -2.630 -8.155 0.923 1.00 0.00 O ATOM 94 CB GLN A 12 -4.977 -6.068 0.664 1.00 0.00 C ATOM 95 CG GLN A 12 -6.458 -6.329 0.438 1.00 0.00 C ATOM 96 CD GLN A 12 -6.754 -7.783 0.123 1.00 0.00 C ATOM 97 OE1 GLN A 12 -7.396 -8.481 0.908 1.00 0.00 O ATOM 98 NE2 GLN A 12 -6.286 -8.246 -1.030 1.00 0.00 N ATOM 0 H GLN A 12 -2.713 -5.579 1.952 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.204 -7.060 2.555 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.823 -4.999 0.813 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.426 -6.347 -0.234 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -7.015 -6.033 1.327 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.812 -5.704 -0.382 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.759 -7.631 -1.650 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -6.454 -9.216 -1.296 1.00 0.00 H new ATOM 107 N LYS A 13 -4.513 -9.227 1.527 1.00 0.00 N ATOM 108 CA LYS A 13 -4.023 -10.539 1.120 1.00 0.00 C ATOM 109 C LYS A 13 -4.148 -10.725 -0.388 1.00 0.00 C ATOM 110 O LYS A 13 -5.246 -10.925 -0.910 1.00 0.00 O ATOM 111 CB LYS A 13 -4.792 -11.642 1.849 1.00 0.00 C ATOM 112 CG LYS A 13 -4.647 -11.586 3.361 1.00 0.00 C ATOM 113 CD LYS A 13 -4.552 -12.978 3.964 1.00 0.00 C ATOM 114 CE LYS A 13 -5.341 -13.079 5.261 1.00 0.00 C ATOM 115 NZ LYS A 13 -6.808 -12.986 5.027 1.00 0.00 N ATOM 0 H LYS A 13 -5.457 -9.230 1.914 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.968 -10.604 1.387 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.848 -11.569 1.591 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -4.443 -12.612 1.494 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.756 -11.014 3.621 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.500 -11.060 3.790 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.928 -13.711 3.250 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.507 -13.223 4.153 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.111 -14.024 5.753 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.030 -12.283 5.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.315 -13.417 5.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.083 -11.987 4.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.052 -13.489 4.150 1.00 0.00 H new ATOM 129 N CYS A 14 -3.017 -10.657 -1.084 1.00 0.00 N ATOM 130 CA CYS A 14 -3.000 -10.819 -2.533 1.00 0.00 C ATOM 131 C CYS A 14 -2.275 -12.101 -2.931 1.00 0.00 C ATOM 132 O CYS A 14 -1.689 -12.184 -4.010 1.00 0.00 O ATOM 133 CB CYS A 14 -2.329 -9.614 -3.193 1.00 0.00 C ATOM 134 SG CYS A 14 -0.597 -9.356 -2.688 1.00 0.00 S ATOM 0 H CYS A 14 -2.101 -10.491 -0.668 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.032 -10.886 -2.877 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.366 -9.739 -4.275 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.902 -8.718 -2.956 1.00 0.00 H new ATOM 139 N VAL A 15 -2.318 -13.098 -2.054 1.00 0.00 N ATOM 140 CA VAL A 15 -1.666 -14.375 -2.316 1.00 0.00 C ATOM 141 C VAL A 15 -2.276 -15.063 -3.532 1.00 0.00 C ATOM 142 O VAL A 15 -1.605 -15.267 -4.544 1.00 0.00 O ATOM 143 CB VAL A 15 -1.767 -15.319 -1.103 1.00 0.00 C ATOM 144 CG1 VAL A 15 -0.914 -16.559 -1.317 1.00 0.00 C ATOM 145 CG2 VAL A 15 -1.358 -14.596 0.172 1.00 0.00 C ATOM 0 H VAL A 15 -2.798 -13.046 -1.155 1.00 0.00 H new ATOM 0 HA VAL A 15 -0.616 -14.159 -2.511 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.805 -15.635 -0.998 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.999 -17.213 -0.449 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.258 -17.088 -2.206 1.00 0.00 H new ATOM 0 HG13 VAL A 15 0.127 -16.266 -1.450 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.436 -15.279 1.018 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.329 -14.249 0.079 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -2.016 -13.742 0.333 1.00 0.00 H new ATOM 155 N ASN A 16 -3.553 -15.417 -3.426 1.00 0.00 N ATOM 156 CA ASN A 16 -4.255 -16.081 -4.518 1.00 0.00 C ATOM 157 C ASN A 16 -5.164 -15.103 -5.255 1.00 0.00 C ATOM 158 O ASN A 16 -6.209 -15.486 -5.780 1.00 0.00 O ATOM 159 CB ASN A 16 -5.076 -17.256 -3.984 1.00 0.00 C ATOM 160 CG ASN A 16 -4.302 -18.560 -4.006 1.00 0.00 C ATOM 161 OD1 ASN A 16 -4.594 -19.456 -4.799 1.00 0.00 O ATOM 162 ND2 ASN A 16 -3.310 -18.674 -3.131 1.00 0.00 N ATOM 0 H ASN A 16 -4.122 -15.255 -2.595 1.00 0.00 H new ATOM 0 HA ASN A 16 -3.511 -16.456 -5.220 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.391 -17.041 -2.963 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.981 -17.364 -4.581 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -2.755 -19.529 -3.098 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.103 -17.906 -2.492 1.00 0.00 H new ATOM 169 N ALA A 17 -4.758 -13.838 -5.290 1.00 0.00 N ATOM 170 CA ALA A 17 -5.536 -12.804 -5.963 1.00 0.00 C ATOM 171 C ALA A 17 -4.669 -11.596 -6.299 1.00 0.00 C ATOM 172 O ALA A 17 -3.950 -11.078 -5.444 1.00 0.00 O ATOM 173 CB ALA A 17 -6.716 -12.385 -5.098 1.00 0.00 C ATOM 0 H ALA A 17 -3.895 -13.504 -4.860 1.00 0.00 H new ATOM 0 HA ALA A 17 -5.913 -13.218 -6.898 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.288 -11.613 -5.612 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.356 -13.248 -4.913 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.350 -11.994 -4.149 1.00 0.00 H new ATOM 179 N ASP A 18 -4.741 -11.153 -7.549 1.00 0.00 N ATOM 180 CA ASP A 18 -3.961 -10.005 -7.998 1.00 0.00 C ATOM 181 C ASP A 18 -4.832 -8.755 -8.084 1.00 0.00 C ATOM 182 O ASP A 18 -5.746 -8.678 -8.904 1.00 0.00 O ATOM 183 CB ASP A 18 -3.329 -10.294 -9.361 1.00 0.00 C ATOM 184 CG ASP A 18 -1.916 -9.757 -9.470 1.00 0.00 C ATOM 185 OD1 ASP A 18 -1.214 -9.721 -8.436 1.00 0.00 O ATOM 186 OD2 ASP A 18 -1.511 -9.371 -10.586 1.00 0.00 O ATOM 0 H ASP A 18 -5.331 -11.571 -8.269 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.171 -9.826 -7.269 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.320 -11.370 -9.533 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.944 -9.851 -10.145 1.00 0.00 H new ATOM 191 N LYS A 19 -4.539 -7.778 -7.232 1.00 0.00 N ATOM 192 CA LYS A 19 -5.295 -6.531 -7.211 1.00 0.00 C ATOM 193 C LYS A 19 -4.357 -5.328 -7.125 1.00 0.00 C ATOM 194 O LYS A 19 -3.264 -5.422 -6.566 1.00 0.00 O ATOM 195 CB LYS A 19 -6.273 -6.522 -6.032 1.00 0.00 C ATOM 196 CG LYS A 19 -7.733 -6.528 -6.456 1.00 0.00 C ATOM 197 CD LYS A 19 -8.586 -5.682 -5.524 1.00 0.00 C ATOM 198 CE LYS A 19 -9.296 -6.537 -4.488 1.00 0.00 C ATOM 199 NZ LYS A 19 -9.883 -5.714 -3.395 1.00 0.00 N ATOM 0 H LYS A 19 -3.784 -7.826 -6.548 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.860 -6.460 -8.140 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.081 -7.392 -5.404 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.084 -5.640 -5.420 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.819 -6.149 -7.474 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.107 -7.552 -6.464 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.958 -4.947 -5.021 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.322 -5.128 -6.106 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.085 -7.113 -4.972 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.592 -7.253 -4.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.358 -6.335 -2.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.128 -5.183 -2.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.574 -5.048 -3.795 1.00 0.00 H new ATOM 213 N PRO A 20 -4.775 -4.177 -7.678 1.00 0.00 N ATOM 214 CA PRO A 20 -3.967 -2.954 -7.661 1.00 0.00 C ATOM 215 C PRO A 20 -3.856 -2.353 -6.264 1.00 0.00 C ATOM 216 O PRO A 20 -4.861 -1.993 -5.650 1.00 0.00 O ATOM 217 CB PRO A 20 -4.734 -2.008 -8.588 1.00 0.00 C ATOM 218 CG PRO A 20 -6.143 -2.487 -8.537 1.00 0.00 C ATOM 219 CD PRO A 20 -6.066 -3.979 -8.363 1.00 0.00 C ATOM 0 HA PRO A 20 -2.940 -3.141 -7.974 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.655 -0.974 -8.252 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -4.340 -2.044 -9.604 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.683 -2.025 -7.710 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -6.677 -2.228 -9.451 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.898 -4.358 -7.769 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -6.096 -4.497 -9.321 1.00 0.00 H new ATOM 227 N CYS A 21 -2.628 -2.249 -5.766 1.00 0.00 N ATOM 228 CA CYS A 21 -2.385 -1.691 -4.441 1.00 0.00 C ATOM 229 C CYS A 21 -2.416 -0.167 -4.480 1.00 0.00 C ATOM 230 O CYS A 21 -1.419 0.476 -4.810 1.00 0.00 O ATOM 231 CB CYS A 21 -1.038 -2.173 -3.900 1.00 0.00 C ATOM 232 SG CYS A 21 -1.084 -3.845 -3.175 1.00 0.00 S ATOM 0 H CYS A 21 -1.786 -2.544 -6.260 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.178 -2.036 -3.777 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.307 -2.159 -4.709 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.689 -1.470 -3.144 1.00 0.00 H new ATOM 237 N CYS A 22 -3.568 0.404 -4.143 1.00 0.00 N ATOM 238 CA CYS A 22 -3.732 1.854 -4.140 1.00 0.00 C ATOM 239 C CYS A 22 -2.742 2.513 -3.184 1.00 0.00 C ATOM 240 O CYS A 22 -2.268 1.888 -2.237 1.00 0.00 O ATOM 241 CB CYS A 22 -5.164 2.223 -3.748 1.00 0.00 C ATOM 242 SG CYS A 22 -5.921 3.497 -4.809 1.00 0.00 S ATOM 0 H CYS A 22 -4.402 -0.115 -3.868 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.532 2.221 -5.147 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.781 1.325 -3.780 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.168 2.575 -2.717 1.00 0.00 H new ATOM 247 N SER A 23 -2.434 3.780 -3.442 1.00 0.00 N ATOM 248 CA SER A 23 -1.501 4.525 -2.606 1.00 0.00 C ATOM 249 C SER A 23 -2.244 5.463 -1.660 1.00 0.00 C ATOM 250 O SER A 23 -3.433 5.726 -1.839 1.00 0.00 O ATOM 251 CB SER A 23 -0.531 5.324 -3.477 1.00 0.00 C ATOM 252 OG SER A 23 -0.153 4.589 -4.628 1.00 0.00 O ATOM 0 H SER A 23 -2.817 4.312 -4.224 1.00 0.00 H new ATOM 0 HA SER A 23 -0.937 3.809 -2.008 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.997 6.262 -3.778 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.356 5.580 -2.898 1.00 0.00 H new ATOM 0 HG SER A 23 0.466 5.123 -5.168 1.00 0.00 H new ATOM 258 N LYS A 24 -1.536 5.963 -0.654 1.00 0.00 N ATOM 259 CA LYS A 24 -2.128 6.873 0.321 1.00 0.00 C ATOM 260 C LYS A 24 -1.158 7.995 0.677 1.00 0.00 C ATOM 261 O LYS A 24 -0.331 7.852 1.578 1.00 0.00 O ATOM 262 CB LYS A 24 -2.533 6.107 1.584 1.00 0.00 C ATOM 263 CG LYS A 24 -4.030 6.108 1.843 1.00 0.00 C ATOM 264 CD LYS A 24 -4.343 5.847 3.307 1.00 0.00 C ATOM 265 CE LYS A 24 -3.952 4.436 3.717 1.00 0.00 C ATOM 266 NZ LYS A 24 -4.860 3.415 3.123 1.00 0.00 N ATOM 0 H LYS A 24 -0.551 5.754 -0.492 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.018 7.317 -0.125 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.188 5.076 1.500 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.024 6.544 2.443 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.451 7.068 1.546 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.507 5.346 1.227 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.811 6.568 3.928 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.408 5.997 3.485 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.927 4.237 3.403 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.974 4.354 4.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.659 2.485 3.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.848 3.675 3.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.708 3.371 2.095 1.00 0.00 H new ATOM 280 N THR A 25 -1.264 9.111 -0.037 1.00 0.00 N ATOM 281 CA THR A 25 -0.395 10.258 0.203 1.00 0.00 C ATOM 282 C THR A 25 -1.142 11.361 0.945 1.00 0.00 C ATOM 283 O THR A 25 -2.345 11.548 0.753 1.00 0.00 O ATOM 284 CB THR A 25 0.151 10.796 -1.119 1.00 0.00 C ATOM 285 OG1 THR A 25 -0.890 11.356 -1.900 1.00 0.00 O ATOM 286 CG2 THR A 25 0.836 9.738 -1.959 1.00 0.00 C ATOM 0 H THR A 25 -1.943 9.246 -0.786 1.00 0.00 H new ATOM 0 HA THR A 25 0.438 9.927 0.824 1.00 0.00 H new ATOM 0 HB THR A 25 0.887 11.550 -0.842 1.00 0.00 H new ATOM 0 HG1 THR A 25 -0.521 11.697 -2.741 1.00 0.00 H new ATOM 0 HG21 THR A 25 1.200 10.187 -2.883 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.675 9.319 -1.404 1.00 0.00 H new ATOM 0 HG23 THR A 25 0.126 8.945 -2.196 1.00 0.00 H new ATOM 294 N VAL A 26 -0.423 12.090 1.792 1.00 0.00 N ATOM 295 CA VAL A 26 -1.019 13.175 2.562 1.00 0.00 C ATOM 296 C VAL A 26 -0.825 14.517 1.863 1.00 0.00 C ATOM 297 O VAL A 26 0.278 14.848 1.430 1.00 0.00 O ATOM 298 CB VAL A 26 -0.417 13.256 3.978 1.00 0.00 C ATOM 299 CG1 VAL A 26 -1.185 14.256 4.829 1.00 0.00 C ATOM 300 CG2 VAL A 26 -0.407 11.883 4.633 1.00 0.00 C ATOM 0 H VAL A 26 0.573 11.949 1.962 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.085 12.959 2.639 1.00 0.00 H new ATOM 0 HB VAL A 26 0.614 13.601 3.896 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.745 14.299 5.825 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.134 15.242 4.367 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.227 13.944 4.905 1.00 0.00 H new ATOM 0 HG21 VAL A 26 0.022 11.960 5.632 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.427 11.506 4.704 1.00 0.00 H new ATOM 0 HG23 VAL A 26 0.192 11.198 4.033 1.00 0.00 H new ATOM 310 N ARG A 27 -1.904 15.285 1.759 1.00 0.00 N ATOM 311 CA ARG A 27 -1.853 16.590 1.113 1.00 0.00 C ATOM 312 C ARG A 27 -1.113 17.600 1.986 1.00 0.00 C ATOM 313 O ARG A 27 -1.725 18.321 2.775 1.00 0.00 O ATOM 314 CB ARG A 27 -3.269 17.092 0.815 1.00 0.00 C ATOM 315 CG ARG A 27 -3.539 17.306 -0.665 1.00 0.00 C ATOM 316 CD ARG A 27 -3.863 15.999 -1.372 1.00 0.00 C ATOM 317 NE ARG A 27 -5.158 16.046 -2.044 1.00 0.00 N ATOM 318 CZ ARG A 27 -5.805 14.970 -2.486 1.00 0.00 C ATOM 319 NH1 ARG A 27 -5.280 13.761 -2.328 1.00 0.00 N ATOM 320 NH2 ARG A 27 -6.980 15.103 -3.087 1.00 0.00 N ATOM 0 H ARG A 27 -2.824 15.026 2.114 1.00 0.00 H new ATOM 0 HA ARG A 27 -1.310 16.483 0.174 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -3.990 16.375 1.207 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -3.432 18.030 1.345 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -4.370 18.001 -0.787 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.668 17.766 -1.131 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.084 15.779 -2.102 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.860 15.185 -0.647 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.593 16.958 -2.183 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.377 13.654 -1.866 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.780 12.940 -2.668 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -7.388 16.030 -3.210 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -7.476 14.278 -3.426 1.00 0.00 H new ATOM 334 N TYR A 28 0.207 17.646 1.840 1.00 0.00 N ATOM 335 CA TYR A 28 1.031 18.566 2.615 1.00 0.00 C ATOM 336 C TYR A 28 1.786 19.524 1.698 1.00 0.00 C ATOM 337 O TYR A 28 1.979 19.244 0.516 1.00 0.00 O ATOM 338 CB TYR A 28 2.019 17.789 3.488 1.00 0.00 C ATOM 339 CG TYR A 28 1.564 17.629 4.921 1.00 0.00 C ATOM 340 CD1 TYR A 28 1.156 18.729 5.666 1.00 0.00 C ATOM 341 CD2 TYR A 28 1.543 16.381 5.529 1.00 0.00 C ATOM 342 CE1 TYR A 28 0.741 18.587 6.977 1.00 0.00 C ATOM 343 CE2 TYR A 28 1.129 16.231 6.839 1.00 0.00 C ATOM 344 CZ TYR A 28 0.728 17.337 7.559 1.00 0.00 C ATOM 345 OH TYR A 28 0.315 17.192 8.863 1.00 0.00 O ATOM 0 H TYR A 28 0.729 17.057 1.192 1.00 0.00 H new ATOM 0 HA TYR A 28 0.373 19.151 3.258 1.00 0.00 H new ATOM 0 HB2 TYR A 28 2.177 16.802 3.053 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.982 18.300 3.476 1.00 0.00 H new ATOM 0 HD1 TYR A 28 1.163 19.710 5.214 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.856 15.512 4.969 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.428 19.452 7.543 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.120 15.253 7.297 1.00 0.00 H new ATOM 0 HH TYR A 28 0.365 16.247 9.119 1.00 0.00 H new ATOM 355 N GLY A 29 2.211 20.653 2.253 1.00 0.00 N ATOM 356 CA GLY A 29 2.941 21.635 1.472 1.00 0.00 C ATOM 357 C GLY A 29 4.443 21.466 1.585 1.00 0.00 C ATOM 358 O GLY A 29 5.156 21.499 0.582 1.00 0.00 O ATOM 0 H GLY A 29 2.063 20.906 3.230 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.647 21.554 0.426 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.665 22.636 1.804 1.00 0.00 H new ATOM 362 N ASP A 30 4.926 21.288 2.810 1.00 0.00 N ATOM 363 CA ASP A 30 6.354 21.113 3.052 1.00 0.00 C ATOM 364 C ASP A 30 6.700 19.638 3.229 1.00 0.00 C ATOM 365 O ASP A 30 5.841 18.826 3.570 1.00 0.00 O ATOM 366 CB ASP A 30 6.783 21.902 4.290 1.00 0.00 C ATOM 367 CG ASP A 30 8.273 22.188 4.306 1.00 0.00 C ATOM 368 OD1 ASP A 30 8.881 22.225 3.216 1.00 0.00 O ATOM 369 OD2 ASP A 30 8.829 22.374 5.409 1.00 0.00 O ATOM 0 H ASP A 30 4.350 21.261 3.651 1.00 0.00 H new ATOM 0 HA ASP A 30 6.893 21.492 2.184 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.235 22.843 4.326 1.00 0.00 H new ATOM 0 HB3 ASP A 30 6.514 21.342 5.186 1.00 0.00 H new ATOM 374 N SER A 31 7.965 19.300 2.995 1.00 0.00 N ATOM 375 CA SER A 31 8.424 17.923 3.129 1.00 0.00 C ATOM 376 C SER A 31 7.670 17.002 2.176 1.00 0.00 C ATOM 377 O SER A 31 6.769 17.436 1.459 1.00 0.00 O ATOM 378 CB SER A 31 8.245 17.442 4.570 1.00 0.00 C ATOM 379 OG SER A 31 9.265 17.956 5.410 1.00 0.00 O ATOM 0 H SER A 31 8.689 19.961 2.712 1.00 0.00 H new ATOM 0 HA SER A 31 9.483 17.893 2.872 1.00 0.00 H new ATOM 0 HB2 SER A 31 7.270 17.756 4.943 1.00 0.00 H new ATOM 0 HB3 SER A 31 8.261 16.352 4.598 1.00 0.00 H new ATOM 0 HG SER A 31 9.127 17.635 6.326 1.00 0.00 H new ATOM 385 N LYS A 32 8.044 15.727 2.175 1.00 0.00 N ATOM 386 CA LYS A 32 7.404 14.743 1.311 1.00 0.00 C ATOM 387 C LYS A 32 7.147 13.442 2.067 1.00 0.00 C ATOM 388 O LYS A 32 8.024 12.585 2.161 1.00 0.00 O ATOM 389 CB LYS A 32 8.272 14.470 0.082 1.00 0.00 C ATOM 390 CG LYS A 32 8.665 15.726 -0.676 1.00 0.00 C ATOM 391 CD LYS A 32 8.842 15.450 -2.160 1.00 0.00 C ATOM 392 CE LYS A 32 10.230 14.911 -2.467 1.00 0.00 C ATOM 393 NZ LYS A 32 10.173 13.635 -3.233 1.00 0.00 N ATOM 0 H LYS A 32 8.788 15.351 2.763 1.00 0.00 H new ATOM 0 HA LYS A 32 6.446 15.149 0.986 1.00 0.00 H new ATOM 0 HB2 LYS A 32 9.176 13.947 0.395 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.734 13.803 -0.591 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.901 16.491 -0.536 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.593 16.124 -0.266 1.00 0.00 H new ATOM 0 HD2 LYS A 32 8.091 14.732 -2.489 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.674 16.368 -2.724 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.789 15.652 -3.038 1.00 0.00 H new ATOM 0 HE3 LYS A 32 10.772 14.751 -1.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 11.139 13.300 -3.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.661 12.920 -2.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.678 13.793 -4.134 1.00 0.00 H new ATOM 407 N ASN A 33 5.938 13.304 2.603 1.00 0.00 N ATOM 408 CA ASN A 33 5.566 12.109 3.351 1.00 0.00 C ATOM 409 C ASN A 33 4.459 11.340 2.634 1.00 0.00 C ATOM 410 O ASN A 33 3.303 11.361 3.054 1.00 0.00 O ATOM 411 CB ASN A 33 5.111 12.487 4.762 1.00 0.00 C ATOM 412 CG ASN A 33 5.008 11.285 5.678 1.00 0.00 C ATOM 413 OD1 ASN A 33 5.755 10.316 5.538 1.00 0.00 O ATOM 414 ND2 ASN A 33 4.077 11.339 6.624 1.00 0.00 N ATOM 0 H ASN A 33 5.200 14.005 2.533 1.00 0.00 H new ATOM 0 HA ASN A 33 6.443 11.466 3.420 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.813 13.205 5.187 1.00 0.00 H new ATOM 0 HB3 ASN A 33 4.142 12.983 4.707 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.960 10.558 7.270 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.479 12.161 6.705 1.00 0.00 H new ATOM 421 N VAL A 34 4.823 10.660 1.552 1.00 0.00 N ATOM 422 CA VAL A 34 3.861 9.884 0.778 1.00 0.00 C ATOM 423 C VAL A 34 3.880 8.417 1.193 1.00 0.00 C ATOM 424 O VAL A 34 4.945 7.822 1.357 1.00 0.00 O ATOM 425 CB VAL A 34 4.141 9.983 -0.733 1.00 0.00 C ATOM 426 CG1 VAL A 34 3.840 11.384 -1.241 1.00 0.00 C ATOM 427 CG2 VAL A 34 5.582 9.596 -1.037 1.00 0.00 C ATOM 0 H VAL A 34 5.777 10.630 1.191 1.00 0.00 H new ATOM 0 HA VAL A 34 2.877 10.305 0.983 1.00 0.00 H new ATOM 0 HB VAL A 34 3.485 9.284 -1.251 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.044 11.435 -2.311 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.791 11.619 -1.060 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.469 12.104 -0.717 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.761 9.672 -2.110 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.258 10.267 -0.508 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.760 8.571 -0.711 1.00 0.00 H new ATOM 437 N ARG A 35 2.695 7.840 1.363 1.00 0.00 N ATOM 438 CA ARG A 35 2.577 6.442 1.761 1.00 0.00 C ATOM 439 C ARG A 35 2.132 5.576 0.587 1.00 0.00 C ATOM 440 O ARG A 35 1.011 5.708 0.094 1.00 0.00 O ATOM 441 CB ARG A 35 1.586 6.301 2.917 1.00 0.00 C ATOM 442 CG ARG A 35 1.979 5.236 3.930 1.00 0.00 C ATOM 443 CD ARG A 35 1.853 5.747 5.357 1.00 0.00 C ATOM 444 NE ARG A 35 0.599 5.328 5.979 1.00 0.00 N ATOM 445 CZ ARG A 35 0.391 4.114 6.482 1.00 0.00 C ATOM 446 NH1 ARG A 35 1.350 3.196 6.439 1.00 0.00 N ATOM 447 NH2 ARG A 35 -0.778 3.815 7.031 1.00 0.00 N ATOM 0 H ARG A 35 1.804 8.318 1.232 1.00 0.00 H new ATOM 0 HA ARG A 35 3.559 6.101 2.089 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.497 7.260 3.427 1.00 0.00 H new ATOM 0 HB3 ARG A 35 0.602 6.062 2.514 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.346 4.358 3.800 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.005 4.919 3.746 1.00 0.00 H new ATOM 0 HD2 ARG A 35 2.692 5.380 5.949 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.913 6.835 5.359 1.00 0.00 H new ATOM 0 HE ARG A 35 -0.161 6.006 6.031 1.00 0.00 H new ATOM 0 HH11 ARG A 35 2.252 3.420 6.019 1.00 0.00 H new ATOM 0 HH12 ARG A 35 1.184 2.267 6.826 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -1.518 4.516 7.068 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -0.937 2.884 7.417 1.00 0.00 H new ATOM 461 N LYS A 36 3.017 4.688 0.143 1.00 0.00 N ATOM 462 CA LYS A 36 2.715 3.799 -0.972 1.00 0.00 C ATOM 463 C LYS A 36 2.198 2.455 -0.469 1.00 0.00 C ATOM 464 O LYS A 36 1.918 2.293 0.719 1.00 0.00 O ATOM 465 CB LYS A 36 3.961 3.592 -1.837 1.00 0.00 C ATOM 466 CG LYS A 36 3.880 4.279 -3.192 1.00 0.00 C ATOM 467 CD LYS A 36 3.043 3.476 -4.174 1.00 0.00 C ATOM 468 CE LYS A 36 3.747 2.195 -4.589 1.00 0.00 C ATOM 469 NZ LYS A 36 3.499 1.864 -6.020 1.00 0.00 N ATOM 0 H LYS A 36 3.949 4.566 0.539 1.00 0.00 H new ATOM 0 HA LYS A 36 1.936 4.263 -1.577 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.833 3.966 -1.300 1.00 0.00 H new ATOM 0 HB3 LYS A 36 4.115 2.524 -1.989 1.00 0.00 H new ATOM 0 HG2 LYS A 36 3.449 5.273 -3.072 1.00 0.00 H new ATOM 0 HG3 LYS A 36 4.884 4.414 -3.593 1.00 0.00 H new ATOM 0 HD2 LYS A 36 2.082 3.234 -3.721 1.00 0.00 H new ATOM 0 HD3 LYS A 36 2.836 4.081 -5.057 1.00 0.00 H new ATOM 0 HE2 LYS A 36 4.819 2.299 -4.421 1.00 0.00 H new ATOM 0 HE3 LYS A 36 3.404 1.372 -3.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 3.996 0.984 -6.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 2.478 1.740 -6.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 3.849 2.637 -6.621 1.00 0.00 H new ATOM 483 N PHE A 37 2.073 1.494 -1.379 1.00 0.00 N ATOM 484 CA PHE A 37 1.588 0.164 -1.025 1.00 0.00 C ATOM 485 C PHE A 37 1.989 -0.862 -2.081 1.00 0.00 C ATOM 486 O PHE A 37 1.662 -0.715 -3.259 1.00 0.00 O ATOM 487 CB PHE A 37 0.066 0.180 -0.864 1.00 0.00 C ATOM 488 CG PHE A 37 -0.389 0.584 0.509 1.00 0.00 C ATOM 489 CD1 PHE A 37 -0.295 -0.297 1.574 1.00 0.00 C ATOM 490 CD2 PHE A 37 -0.914 1.847 0.735 1.00 0.00 C ATOM 491 CE1 PHE A 37 -0.716 0.072 2.837 1.00 0.00 C ATOM 492 CE2 PHE A 37 -1.336 2.222 1.996 1.00 0.00 C ATOM 493 CZ PHE A 37 -1.237 1.334 3.049 1.00 0.00 C ATOM 0 H PHE A 37 2.301 1.611 -2.366 1.00 0.00 H new ATOM 0 HA PHE A 37 2.044 -0.121 -0.077 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.361 0.866 -1.596 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -0.325 -0.812 -1.090 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.112 -1.284 1.415 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -0.994 2.546 -0.084 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.638 -0.625 3.658 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -1.743 3.209 2.158 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.566 1.625 4.036 1.00 0.00 H new ATOM 503 N ILE A 38 2.695 -1.902 -1.650 1.00 0.00 N ATOM 504 CA ILE A 38 3.138 -2.955 -2.557 1.00 0.00 C ATOM 505 C ILE A 38 2.793 -4.334 -2.005 1.00 0.00 C ATOM 506 O ILE A 38 2.599 -4.498 -0.800 1.00 0.00 O ATOM 507 CB ILE A 38 4.656 -2.880 -2.810 1.00 0.00 C ATOM 508 CG1 ILE A 38 5.423 -2.925 -1.487 1.00 0.00 C ATOM 509 CG2 ILE A 38 5.004 -1.617 -3.584 1.00 0.00 C ATOM 510 CD1 ILE A 38 5.607 -4.323 -0.938 1.00 0.00 C ATOM 0 H ILE A 38 2.973 -2.038 -0.678 1.00 0.00 H new ATOM 0 HA ILE A 38 2.614 -2.801 -3.500 1.00 0.00 H new ATOM 0 HB ILE A 38 4.949 -3.743 -3.407 1.00 0.00 H new ATOM 0 HG12 ILE A 38 6.402 -2.468 -1.629 1.00 0.00 H new ATOM 0 HG13 ILE A 38 4.894 -2.321 -0.750 1.00 0.00 H new ATOM 0 HG21 ILE A 38 6.080 -1.579 -3.754 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.485 -1.623 -4.542 1.00 0.00 H new ATOM 0 HG23 ILE A 38 4.697 -0.743 -3.010 1.00 0.00 H new ATOM 0 HD11 ILE A 38 6.159 -4.276 0.001 1.00 0.00 H new ATOM 0 HD12 ILE A 38 4.631 -4.776 -0.763 1.00 0.00 H new ATOM 0 HD13 ILE A 38 6.163 -4.926 -1.656 1.00 0.00 H new ATOM 522 N CYS A 39 2.720 -5.321 -2.891 1.00 0.00 N ATOM 523 CA CYS A 39 2.398 -6.686 -2.488 1.00 0.00 C ATOM 524 C CYS A 39 3.670 -7.500 -2.265 1.00 0.00 C ATOM 525 O CYS A 39 4.295 -7.966 -3.217 1.00 0.00 O ATOM 526 CB CYS A 39 1.524 -7.362 -3.547 1.00 0.00 C ATOM 527 SG CYS A 39 -0.249 -7.405 -3.130 1.00 0.00 S ATOM 0 H CYS A 39 2.879 -5.202 -3.892 1.00 0.00 H new ATOM 0 HA CYS A 39 1.846 -6.641 -1.549 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.651 -6.839 -4.495 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.876 -8.383 -3.696 1.00 0.00 H new ATOM 532 N ASP A 40 4.047 -7.666 -1.001 1.00 0.00 N ATOM 533 CA ASP A 40 5.244 -8.423 -0.654 1.00 0.00 C ATOM 534 C ASP A 40 4.907 -9.891 -0.411 1.00 0.00 C ATOM 535 O ASP A 40 3.951 -10.209 0.295 1.00 0.00 O ATOM 536 CB ASP A 40 5.908 -7.827 0.588 1.00 0.00 C ATOM 537 CG ASP A 40 7.420 -7.931 0.542 1.00 0.00 C ATOM 538 OD1 ASP A 40 7.993 -7.772 -0.558 1.00 0.00 O ATOM 539 OD2 ASP A 40 8.032 -8.172 1.603 1.00 0.00 O ATOM 0 H ASP A 40 3.541 -7.287 -0.201 1.00 0.00 H new ATOM 0 HA ASP A 40 5.938 -8.362 -1.492 1.00 0.00 H new ATOM 0 HB2 ASP A 40 5.621 -6.780 0.682 1.00 0.00 H new ATOM 0 HB3 ASP A 40 5.538 -8.340 1.476 1.00 0.00 H new ATOM 544 N ARG A 41 5.699 -10.779 -1.002 1.00 0.00 N ATOM 545 CA ARG A 41 5.485 -12.214 -0.849 1.00 0.00 C ATOM 546 C ARG A 41 6.532 -12.828 0.078 1.00 0.00 C ATOM 547 O ARG A 41 6.812 -14.025 0.005 1.00 0.00 O ATOM 548 CB ARG A 41 5.526 -12.902 -2.215 1.00 0.00 C ATOM 549 CG ARG A 41 4.192 -13.493 -2.639 1.00 0.00 C ATOM 550 CD ARG A 41 4.373 -14.814 -3.368 1.00 0.00 C ATOM 551 NE ARG A 41 5.024 -15.817 -2.529 1.00 0.00 N ATOM 552 CZ ARG A 41 4.999 -17.124 -2.780 1.00 0.00 C ATOM 553 NH1 ARG A 41 4.356 -17.590 -3.844 1.00 0.00 N ATOM 554 NH2 ARG A 41 5.617 -17.967 -1.964 1.00 0.00 N ATOM 0 H ARG A 41 6.494 -10.531 -1.591 1.00 0.00 H new ATOM 0 HA ARG A 41 4.502 -12.365 -0.402 1.00 0.00 H new ATOM 0 HB2 ARG A 41 5.850 -12.181 -2.966 1.00 0.00 H new ATOM 0 HB3 ARG A 41 6.274 -13.695 -2.191 1.00 0.00 H new ATOM 0 HG2 ARG A 41 3.565 -13.644 -1.761 1.00 0.00 H new ATOM 0 HG3 ARG A 41 3.670 -12.788 -3.286 1.00 0.00 H new ATOM 0 HD2 ARG A 41 3.401 -15.187 -3.690 1.00 0.00 H new ATOM 0 HD3 ARG A 41 4.967 -14.653 -4.268 1.00 0.00 H new ATOM 0 HE ARG A 41 5.528 -15.497 -1.702 1.00 0.00 H new ATOM 0 HH11 ARG A 41 3.878 -16.946 -4.474 1.00 0.00 H new ATOM 0 HH12 ARG A 41 4.340 -18.592 -4.032 1.00 0.00 H new ATOM 0 HH21 ARG A 41 6.111 -17.614 -1.145 1.00 0.00 H new ATOM 0 HH22 ARG A 41 5.598 -18.969 -2.156 1.00 0.00 H new ATOM 568 N ASP A 42 7.106 -12.003 0.947 1.00 0.00 N ATOM 569 CA ASP A 42 8.120 -12.467 1.886 1.00 0.00 C ATOM 570 C ASP A 42 7.480 -12.946 3.185 1.00 0.00 C ATOM 571 O ASP A 42 7.885 -13.961 3.751 1.00 0.00 O ATOM 572 CB ASP A 42 9.122 -11.349 2.178 1.00 0.00 C ATOM 573 CG ASP A 42 10.350 -11.427 1.290 1.00 0.00 C ATOM 574 OD1 ASP A 42 10.897 -12.538 1.129 1.00 0.00 O ATOM 575 OD2 ASP A 42 10.763 -10.375 0.756 1.00 0.00 O ATOM 0 H ASP A 42 6.886 -11.010 1.020 1.00 0.00 H new ATOM 0 HA ASP A 42 8.645 -13.307 1.431 1.00 0.00 H new ATOM 0 HB2 ASP A 42 8.636 -10.383 2.038 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.428 -11.403 3.223 1.00 0.00 H new ATOM 580 N GLY A 43 6.477 -12.209 3.652 1.00 0.00 N ATOM 581 CA GLY A 43 5.798 -12.576 4.881 1.00 0.00 C ATOM 582 C GLY A 43 4.710 -13.607 4.656 1.00 0.00 C ATOM 583 O GLY A 43 4.822 -14.747 5.106 1.00 0.00 O ATOM 0 H GLY A 43 6.123 -11.365 3.202 1.00 0.00 H new ATOM 0 HA2 GLY A 43 6.526 -12.969 5.591 1.00 0.00 H new ATOM 0 HA3 GLY A 43 5.362 -11.685 5.332 1.00 0.00 H new ATOM 587 N GLU A 44 3.653 -13.204 3.957 1.00 0.00 N ATOM 588 CA GLU A 44 2.539 -14.101 3.672 1.00 0.00 C ATOM 589 C GLU A 44 1.723 -13.593 2.489 1.00 0.00 C ATOM 590 O GLU A 44 0.505 -13.765 2.442 1.00 0.00 O ATOM 591 CB GLU A 44 1.641 -14.242 4.903 1.00 0.00 C ATOM 592 CG GLU A 44 1.356 -12.924 5.604 1.00 0.00 C ATOM 593 CD GLU A 44 -0.010 -12.895 6.260 1.00 0.00 C ATOM 594 OE1 GLU A 44 -0.998 -13.259 5.588 1.00 0.00 O ATOM 595 OE2 GLU A 44 -0.092 -12.508 7.444 1.00 0.00 O ATOM 0 H GLU A 44 3.545 -12.263 3.578 1.00 0.00 H new ATOM 0 HA GLU A 44 2.948 -15.078 3.417 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.696 -14.696 4.603 1.00 0.00 H new ATOM 0 HB3 GLU A 44 2.112 -14.925 5.610 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.121 -12.746 6.359 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.425 -12.110 4.882 1.00 0.00 H new ATOM 602 N GLY A 45 2.402 -12.965 1.533 1.00 0.00 N ATOM 603 CA GLY A 45 1.725 -12.442 0.363 1.00 0.00 C ATOM 604 C GLY A 45 0.655 -11.428 0.715 1.00 0.00 C ATOM 605 O GLY A 45 -0.530 -11.656 0.475 1.00 0.00 O ATOM 0 H GLY A 45 3.410 -12.810 1.549 1.00 0.00 H new ATOM 0 HA2 GLY A 45 2.456 -11.978 -0.299 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.273 -13.266 -0.189 1.00 0.00 H new ATOM 609 N VAL A 46 1.074 -10.305 1.290 1.00 0.00 N ATOM 610 CA VAL A 46 0.142 -9.252 1.678 1.00 0.00 C ATOM 611 C VAL A 46 0.602 -7.894 1.158 1.00 0.00 C ATOM 612 O VAL A 46 1.792 -7.676 0.932 1.00 0.00 O ATOM 613 CB VAL A 46 -0.013 -9.175 3.210 1.00 0.00 C ATOM 614 CG1 VAL A 46 -1.162 -8.252 3.586 1.00 0.00 C ATOM 615 CG2 VAL A 46 -0.222 -10.563 3.798 1.00 0.00 C ATOM 0 H VAL A 46 2.052 -10.101 1.497 1.00 0.00 H new ATOM 0 HA VAL A 46 -0.822 -9.503 1.234 1.00 0.00 H new ATOM 0 HB VAL A 46 0.906 -8.763 3.628 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.255 -8.211 4.671 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -0.966 -7.251 3.200 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -2.089 -8.631 3.156 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -0.329 -10.487 4.880 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -1.123 -11.006 3.374 1.00 0.00 H new ATOM 0 HG23 VAL A 46 0.637 -11.191 3.562 1.00 0.00 H new ATOM 625 N CYS A 47 -0.349 -6.984 0.973 1.00 0.00 N ATOM 626 CA CYS A 47 -0.039 -5.647 0.485 1.00 0.00 C ATOM 627 C CYS A 47 0.156 -4.685 1.648 1.00 0.00 C ATOM 628 O CYS A 47 -0.811 -4.226 2.254 1.00 0.00 O ATOM 629 CB CYS A 47 -1.155 -5.140 -0.431 1.00 0.00 C ATOM 630 SG CYS A 47 -0.813 -3.519 -1.189 1.00 0.00 S ATOM 0 H CYS A 47 -1.339 -7.149 1.154 1.00 0.00 H new ATOM 0 HA CYS A 47 0.888 -5.699 -0.085 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -1.322 -5.871 -1.222 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -2.080 -5.074 0.142 1.00 0.00 H new ATOM 635 N VAL A 48 1.415 -4.386 1.956 1.00 0.00 N ATOM 636 CA VAL A 48 1.742 -3.480 3.049 1.00 0.00 C ATOM 637 C VAL A 48 2.263 -2.146 2.521 1.00 0.00 C ATOM 638 O VAL A 48 2.693 -2.051 1.371 1.00 0.00 O ATOM 639 CB VAL A 48 2.797 -4.095 3.988 1.00 0.00 C ATOM 640 CG1 VAL A 48 2.175 -5.180 4.854 1.00 0.00 C ATOM 641 CG2 VAL A 48 3.967 -4.647 3.188 1.00 0.00 C ATOM 0 H VAL A 48 2.226 -4.759 1.462 1.00 0.00 H new ATOM 0 HA VAL A 48 0.821 -3.311 3.608 1.00 0.00 H new ATOM 0 HB VAL A 48 3.173 -3.310 4.644 1.00 0.00 H new ATOM 0 HG11 VAL A 48 2.936 -5.602 5.510 1.00 0.00 H new ATOM 0 HG12 VAL A 48 1.374 -4.751 5.456 1.00 0.00 H new ATOM 0 HG13 VAL A 48 1.769 -5.966 4.217 1.00 0.00 H new ATOM 0 HG21 VAL A 48 4.702 -5.077 3.868 1.00 0.00 H new ATOM 0 HG22 VAL A 48 3.609 -5.418 2.505 1.00 0.00 H new ATOM 0 HG23 VAL A 48 4.429 -3.842 2.617 1.00 0.00 H new ATOM 651 N PRO A 49 2.233 -1.094 3.357 1.00 0.00 N ATOM 652 CA PRO A 49 2.705 0.239 2.968 1.00 0.00 C ATOM 653 C PRO A 49 4.085 0.202 2.319 1.00 0.00 C ATOM 654 O PRO A 49 4.837 -0.754 2.495 1.00 0.00 O ATOM 655 CB PRO A 49 2.766 0.991 4.297 1.00 0.00 C ATOM 656 CG PRO A 49 1.736 0.331 5.147 1.00 0.00 C ATOM 657 CD PRO A 49 1.736 -1.120 4.747 1.00 0.00 C ATOM 0 HA PRO A 49 2.054 0.700 2.226 1.00 0.00 H new ATOM 0 HB2 PRO A 49 3.756 0.921 4.747 1.00 0.00 H new ATOM 0 HB3 PRO A 49 2.550 2.051 4.163 1.00 0.00 H new ATOM 0 HG2 PRO A 49 1.972 0.444 6.205 1.00 0.00 H new ATOM 0 HG3 PRO A 49 0.755 0.779 4.990 1.00 0.00 H new ATOM 0 HD2 PRO A 49 2.382 -1.715 5.393 1.00 0.00 H new ATOM 0 HD3 PRO A 49 0.738 -1.553 4.808 1.00 0.00 H new ATOM 665 N PHE A 50 4.409 1.252 1.572 1.00 0.00 N ATOM 666 CA PHE A 50 5.701 1.341 0.900 1.00 0.00 C ATOM 667 C PHE A 50 6.028 2.786 0.535 1.00 0.00 C ATOM 668 O PHE A 50 5.304 3.709 0.905 1.00 0.00 O ATOM 669 CB PHE A 50 5.706 0.470 -0.357 1.00 0.00 C ATOM 670 CG PHE A 50 6.925 -0.401 -0.474 1.00 0.00 C ATOM 671 CD1 PHE A 50 7.173 -1.395 0.457 1.00 0.00 C ATOM 672 CD2 PHE A 50 7.821 -0.224 -1.515 1.00 0.00 C ATOM 673 CE1 PHE A 50 8.294 -2.198 0.353 1.00 0.00 C ATOM 674 CE2 PHE A 50 8.944 -1.023 -1.626 1.00 0.00 C ATOM 675 CZ PHE A 50 9.180 -2.011 -0.690 1.00 0.00 C ATOM 0 H PHE A 50 3.796 2.052 1.417 1.00 0.00 H new ATOM 0 HA PHE A 50 6.465 0.979 1.587 1.00 0.00 H new ATOM 0 HB2 PHE A 50 4.817 -0.160 -0.357 1.00 0.00 H new ATOM 0 HB3 PHE A 50 5.642 1.112 -1.235 1.00 0.00 H new ATOM 0 HD1 PHE A 50 6.483 -1.545 1.274 1.00 0.00 H new ATOM 0 HD2 PHE A 50 7.640 0.547 -2.249 1.00 0.00 H new ATOM 0 HE1 PHE A 50 8.476 -2.970 1.086 1.00 0.00 H new ATOM 0 HE2 PHE A 50 9.635 -0.875 -2.443 1.00 0.00 H new ATOM 0 HZ PHE A 50 10.056 -2.637 -0.774 1.00 0.00 H new ATOM 685 N ASP A 51 7.124 2.971 -0.193 1.00 0.00 N ATOM 686 CA ASP A 51 7.550 4.303 -0.609 1.00 0.00 C ATOM 687 C ASP A 51 8.397 4.233 -1.876 1.00 0.00 C ATOM 688 O ASP A 51 8.012 4.755 -2.921 1.00 0.00 O ATOM 689 CB ASP A 51 8.339 4.981 0.511 1.00 0.00 C ATOM 690 CG ASP A 51 8.598 6.449 0.229 1.00 0.00 C ATOM 691 OD1 ASP A 51 7.755 7.284 0.617 1.00 0.00 O ATOM 692 OD2 ASP A 51 9.642 6.762 -0.381 1.00 0.00 O ATOM 0 H ASP A 51 7.734 2.216 -0.507 1.00 0.00 H new ATOM 0 HA ASP A 51 6.659 4.892 -0.823 1.00 0.00 H new ATOM 0 HB2 ASP A 51 7.790 4.885 1.448 1.00 0.00 H new ATOM 0 HB3 ASP A 51 9.290 4.466 0.645 1.00 0.00 H new ATOM 697 N GLY A 52 9.553 3.584 -1.773 1.00 0.00 N ATOM 698 CA GLY A 52 10.436 3.459 -2.919 1.00 0.00 C ATOM 699 C GLY A 52 11.432 2.327 -2.761 1.00 0.00 C ATOM 700 O GLY A 52 12.350 2.183 -3.568 1.00 0.00 O ATOM 0 H GLY A 52 9.894 3.143 -0.918 1.00 0.00 H new ATOM 0 HA2 GLY A 52 9.840 3.293 -3.817 1.00 0.00 H new ATOM 0 HA3 GLY A 52 10.975 4.396 -3.063 1.00 0.00 H new TER 704 GLY A 52