USER MOD reduce.3.24.130724 H: found=0, std=0, add=397, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 396 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 44 SER OG : rot -26:sc= 2.53 USER MOD Set 1.2: A 45 ASN : amide:sc= -11.9! C(o=-8.5!,f=-16!) USER MOD Set 1.3: A 47 THR OG1 : rot 63:sc= 0.898 USER MOD Set 2.1: A 33 ASN : amide:sc= -0.146 K(o=0.25,f=-6.3!) USER MOD Set 2.2: A 36 ASN : amide:sc= 0.397 K(o=0.25,f=-0.51) USER MOD Set 3.1: A 26 SER OG : rot -157:sc= 1.1 USER MOD Set 3.2: A 49 THR OG1 : rot 23:sc= 1.68 USER MOD Single : A 1 LEU N :NH3+ -136:sc= -0.0773 (180deg=-0.876) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -0.0896 USER MOD Single : A 11 TYR OH : rot -142:sc= -3.72! USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN :FLIP amide:sc= -0.381 F(o=-0.92,f=-0.38) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.0606 USER MOD Single : A 31 TYR OH : rot 5:sc= 0.106 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= 0.377 K(o=0.38,f=-0.29) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HD1:sc= -14.8! C(o=-15!,f=-24!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 10.651 12.531 10.127 1.00 0.00 N ATOM 2 CA LEU A 1 10.960 12.074 8.742 1.00 0.00 C ATOM 3 C LEU A 1 10.252 12.989 7.740 1.00 0.00 C ATOM 4 O LEU A 1 9.295 13.659 8.069 1.00 0.00 O ATOM 5 CB LEU A 1 10.471 10.634 8.559 1.00 0.00 C ATOM 6 CG LEU A 1 11.197 9.718 9.548 1.00 0.00 C ATOM 7 CD1 LEU A 1 10.603 8.310 9.476 1.00 0.00 C ATOM 8 CD2 LEU A 1 12.684 9.659 9.192 1.00 0.00 C ATOM 0 H1 LEU A 1 11.521 12.523 10.697 1.00 0.00 H new ATOM 0 H2 LEU A 1 10.266 13.496 10.096 1.00 0.00 H new ATOM 0 H3 LEU A 1 9.951 11.892 10.555 1.00 0.00 H new ATOM 0 HA LEU A 1 12.036 12.113 8.573 1.00 0.00 H new ATOM 0 HB2 LEU A 1 9.394 10.581 8.721 1.00 0.00 H new ATOM 0 HB3 LEU A 1 10.656 10.303 7.537 1.00 0.00 H new ATOM 0 HG LEU A 1 11.078 10.111 10.558 1.00 0.00 H new ATOM 0 HD11 LEU A 1 11.121 7.660 10.181 1.00 0.00 H new ATOM 0 HD12 LEU A 1 9.544 8.349 9.730 1.00 0.00 H new ATOM 0 HD13 LEU A 1 10.720 7.917 8.466 1.00 0.00 H new ATOM 0 HD21 LEU A 1 13.201 9.007 9.896 1.00 0.00 H new ATOM 0 HD22 LEU A 1 12.801 9.267 8.182 1.00 0.00 H new ATOM 0 HD23 LEU A 1 13.111 10.661 9.245 1.00 0.00 H new ATOM 22 N ALA A 2 10.719 13.029 6.522 1.00 0.00 N ATOM 23 CA ALA A 2 10.072 13.908 5.509 1.00 0.00 C ATOM 24 C ALA A 2 9.402 13.051 4.433 1.00 0.00 C ATOM 25 O ALA A 2 8.197 13.056 4.285 1.00 0.00 O ATOM 26 CB ALA A 2 11.131 14.801 4.860 1.00 0.00 C ATOM 0 H ALA A 2 11.519 12.492 6.186 1.00 0.00 H new ATOM 0 HA ALA A 2 9.319 14.527 5.998 1.00 0.00 H new ATOM 0 HB1 ALA A 2 10.659 15.445 4.118 1.00 0.00 H new ATOM 0 HB2 ALA A 2 11.607 15.416 5.624 1.00 0.00 H new ATOM 0 HB3 ALA A 2 11.883 14.179 4.375 1.00 0.00 H new ATOM 32 N ALA A 3 10.174 12.319 3.678 1.00 0.00 N ATOM 33 CA ALA A 3 9.581 11.465 2.610 1.00 0.00 C ATOM 34 C ALA A 3 8.339 10.754 3.152 1.00 0.00 C ATOM 35 O ALA A 3 8.335 10.248 4.256 1.00 0.00 O ATOM 36 CB ALA A 3 10.609 10.425 2.162 1.00 0.00 C ATOM 0 H ALA A 3 11.190 12.275 3.754 1.00 0.00 H new ATOM 0 HA ALA A 3 9.299 12.089 1.762 1.00 0.00 H new ATOM 0 HB1 ALA A 3 10.177 9.799 1.381 1.00 0.00 H new ATOM 0 HB2 ALA A 3 11.493 10.931 1.774 1.00 0.00 H new ATOM 0 HB3 ALA A 3 10.890 9.802 3.011 1.00 0.00 H new ATOM 42 N VAL A 4 7.284 10.713 2.383 1.00 0.00 N ATOM 43 CA VAL A 4 6.044 10.033 2.854 1.00 0.00 C ATOM 44 C VAL A 4 5.234 9.554 1.645 1.00 0.00 C ATOM 45 O VAL A 4 4.343 10.233 1.174 1.00 0.00 O ATOM 46 CB VAL A 4 5.204 11.013 3.675 1.00 0.00 C ATOM 47 CG1 VAL A 4 4.770 12.183 2.791 1.00 0.00 C ATOM 48 CG2 VAL A 4 3.963 10.294 4.210 1.00 0.00 C ATOM 0 H VAL A 4 7.228 11.121 1.450 1.00 0.00 H new ATOM 0 HA VAL A 4 6.312 9.178 3.474 1.00 0.00 H new ATOM 0 HB VAL A 4 5.798 11.389 4.508 1.00 0.00 H new ATOM 0 HG11 VAL A 4 4.172 12.880 3.378 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.652 12.696 2.407 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.177 11.808 1.957 1.00 0.00 H new ATOM 0 HG21 VAL A 4 3.363 10.991 4.795 1.00 0.00 H new ATOM 0 HG22 VAL A 4 3.372 9.919 3.375 1.00 0.00 H new ATOM 0 HG23 VAL A 4 4.270 9.460 4.841 1.00 0.00 H new ATOM 58 N SER A 5 5.536 8.388 1.140 1.00 0.00 N ATOM 59 CA SER A 5 4.786 7.865 -0.037 1.00 0.00 C ATOM 60 C SER A 5 5.359 6.505 -0.442 1.00 0.00 C ATOM 61 O SER A 5 6.507 6.204 -0.184 1.00 0.00 O ATOM 62 CB SER A 5 4.924 8.841 -1.206 1.00 0.00 C ATOM 63 OG SER A 5 6.204 8.677 -1.803 1.00 0.00 O ATOM 0 H SER A 5 6.271 7.775 1.493 1.00 0.00 H new ATOM 0 HA SER A 5 3.733 7.756 0.223 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.140 8.659 -1.942 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.801 9.866 -0.856 1.00 0.00 H new ATOM 0 HG SER A 5 6.297 9.299 -2.554 1.00 0.00 H new ATOM 69 N VAL A 6 4.572 5.682 -1.080 1.00 0.00 N ATOM 70 CA VAL A 6 5.080 4.345 -1.502 1.00 0.00 C ATOM 71 C VAL A 6 5.094 4.269 -3.032 1.00 0.00 C ATOM 72 O VAL A 6 4.689 5.191 -3.711 1.00 0.00 O ATOM 73 CB VAL A 6 4.175 3.249 -0.928 1.00 0.00 C ATOM 74 CG1 VAL A 6 2.896 3.132 -1.762 1.00 0.00 C ATOM 75 CG2 VAL A 6 4.919 1.910 -0.950 1.00 0.00 C ATOM 0 H VAL A 6 3.602 5.877 -1.327 1.00 0.00 H new ATOM 0 HA VAL A 6 6.093 4.200 -1.127 1.00 0.00 H new ATOM 0 HB VAL A 6 3.910 3.508 0.097 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.260 2.351 -1.346 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.362 4.082 -1.744 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.154 2.880 -2.791 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.276 1.130 -0.542 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.187 1.659 -1.976 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.824 1.987 -0.347 1.00 0.00 H new ATOM 85 N ASP A 7 5.560 3.179 -3.581 1.00 0.00 N ATOM 86 CA ASP A 7 5.599 3.054 -5.067 1.00 0.00 C ATOM 87 C ASP A 7 4.873 1.776 -5.495 1.00 0.00 C ATOM 88 O ASP A 7 5.119 0.705 -4.977 1.00 0.00 O ATOM 89 CB ASP A 7 7.055 2.992 -5.534 1.00 0.00 C ATOM 90 CG ASP A 7 7.097 2.858 -7.058 1.00 0.00 C ATOM 91 OD1 ASP A 7 6.047 2.651 -7.643 1.00 0.00 O ATOM 92 OD2 ASP A 7 8.178 2.964 -7.613 1.00 0.00 O ATOM 0 H ASP A 7 5.914 2.372 -3.067 1.00 0.00 H new ATOM 0 HA ASP A 7 5.107 3.917 -5.516 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.587 3.891 -5.223 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.561 2.146 -5.070 1.00 0.00 H new ATOM 97 N CYS A 8 3.977 1.881 -6.438 1.00 0.00 N ATOM 98 CA CYS A 8 3.234 0.678 -6.901 1.00 0.00 C ATOM 99 C CYS A 8 3.298 0.597 -8.428 1.00 0.00 C ATOM 100 O CYS A 8 2.312 0.797 -9.112 1.00 0.00 O ATOM 101 CB CYS A 8 1.774 0.785 -6.456 1.00 0.00 C ATOM 102 SG CYS A 8 1.709 1.274 -4.714 1.00 0.00 S ATOM 0 H CYS A 8 3.728 2.751 -6.908 1.00 0.00 H new ATOM 0 HA CYS A 8 3.682 -0.218 -6.472 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.248 1.516 -7.070 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.269 -0.171 -6.596 1.00 0.00 H new ATOM 107 N SER A 9 4.452 0.317 -8.971 1.00 0.00 N ATOM 108 CA SER A 9 4.582 0.237 -10.454 1.00 0.00 C ATOM 109 C SER A 9 4.342 -1.196 -10.941 1.00 0.00 C ATOM 110 O SER A 9 4.078 -1.427 -12.104 1.00 0.00 O ATOM 111 CB SER A 9 5.988 0.678 -10.858 1.00 0.00 C ATOM 112 OG SER A 9 6.914 -0.347 -10.519 1.00 0.00 O ATOM 0 H SER A 9 5.311 0.140 -8.451 1.00 0.00 H new ATOM 0 HA SER A 9 3.837 0.890 -10.908 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.026 0.879 -11.929 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.251 1.606 -10.350 1.00 0.00 H new ATOM 0 HG SER A 9 7.818 -0.070 -10.777 1.00 0.00 H new ATOM 118 N GLU A 10 4.443 -2.158 -10.070 1.00 0.00 N ATOM 119 CA GLU A 10 4.234 -3.573 -10.499 1.00 0.00 C ATOM 120 C GLU A 10 2.884 -4.082 -9.994 1.00 0.00 C ATOM 121 O GLU A 10 2.700 -5.261 -9.774 1.00 0.00 O ATOM 122 CB GLU A 10 5.349 -4.450 -9.926 1.00 0.00 C ATOM 123 CG GLU A 10 6.685 -3.715 -10.037 1.00 0.00 C ATOM 124 CD GLU A 10 7.218 -3.412 -8.635 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.655 -2.551 -7.983 1.00 0.00 O ATOM 126 OE2 GLU A 10 8.183 -4.048 -8.240 1.00 0.00 O ATOM 0 H GLU A 10 4.660 -2.030 -9.082 1.00 0.00 H new ATOM 0 HA GLU A 10 4.250 -3.618 -11.588 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.139 -4.689 -8.883 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.396 -5.396 -10.466 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.403 -4.324 -10.587 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.557 -2.789 -10.597 1.00 0.00 H new ATOM 133 N TYR A 11 1.938 -3.207 -9.805 1.00 0.00 N ATOM 134 CA TYR A 11 0.613 -3.636 -9.315 1.00 0.00 C ATOM 135 C TYR A 11 -0.407 -3.502 -10.453 1.00 0.00 C ATOM 136 O TYR A 11 -0.182 -2.785 -11.408 1.00 0.00 O ATOM 137 CB TYR A 11 0.239 -2.758 -8.121 1.00 0.00 C ATOM 138 CG TYR A 11 1.215 -3.043 -7.003 1.00 0.00 C ATOM 139 CD1 TYR A 11 0.999 -4.120 -6.131 1.00 0.00 C ATOM 140 CD2 TYR A 11 2.346 -2.239 -6.853 1.00 0.00 C ATOM 141 CE1 TYR A 11 1.921 -4.384 -5.107 1.00 0.00 C ATOM 142 CE2 TYR A 11 3.263 -2.500 -5.830 1.00 0.00 C ATOM 143 CZ TYR A 11 3.052 -3.573 -4.957 1.00 0.00 C ATOM 144 OH TYR A 11 3.958 -3.833 -3.951 1.00 0.00 O ATOM 0 H TYR A 11 2.033 -2.205 -9.972 1.00 0.00 H new ATOM 0 HA TYR A 11 0.626 -4.678 -8.995 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.275 -1.704 -8.398 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.781 -2.969 -7.799 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.125 -4.744 -6.247 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.513 -1.413 -7.529 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.758 -5.213 -4.434 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.135 -1.873 -5.714 1.00 0.00 H new ATOM 0 HH TYR A 11 4.286 -2.987 -3.579 1.00 0.00 H new ATOM 154 N PRO A 12 -1.480 -4.232 -10.328 1.00 0.00 N ATOM 155 CA PRO A 12 -1.728 -5.088 -9.162 1.00 0.00 C ATOM 156 C PRO A 12 -0.968 -6.412 -9.287 1.00 0.00 C ATOM 157 O PRO A 12 -0.813 -6.956 -10.363 1.00 0.00 O ATOM 158 CB PRO A 12 -3.244 -5.299 -9.192 1.00 0.00 C ATOM 159 CG PRO A 12 -3.699 -5.031 -10.650 1.00 0.00 C ATOM 160 CD PRO A 12 -2.540 -4.293 -11.351 1.00 0.00 C ATOM 0 HA PRO A 12 -1.388 -4.649 -8.224 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.500 -6.313 -8.886 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.743 -4.622 -8.499 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.927 -5.966 -11.162 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.607 -4.428 -10.667 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.206 -4.829 -12.239 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.840 -3.296 -11.674 1.00 0.00 H new ATOM 168 N LYS A 13 -0.483 -6.925 -8.187 1.00 0.00 N ATOM 169 CA LYS A 13 0.283 -8.203 -8.225 1.00 0.00 C ATOM 170 C LYS A 13 -0.596 -9.353 -7.715 1.00 0.00 C ATOM 171 O LYS A 13 -1.272 -9.213 -6.715 1.00 0.00 O ATOM 172 CB LYS A 13 1.511 -8.080 -7.321 1.00 0.00 C ATOM 173 CG LYS A 13 2.773 -7.944 -8.173 1.00 0.00 C ATOM 174 CD LYS A 13 4.002 -8.283 -7.324 1.00 0.00 C ATOM 175 CE LYS A 13 5.131 -7.303 -7.648 1.00 0.00 C ATOM 176 NZ LYS A 13 6.177 -7.377 -6.588 1.00 0.00 N ATOM 0 H LYS A 13 -0.586 -6.511 -7.260 1.00 0.00 H new ATOM 0 HA LYS A 13 0.590 -8.407 -9.251 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.407 -7.213 -6.668 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.589 -8.956 -6.677 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.717 -8.611 -9.033 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.855 -6.929 -8.561 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.752 -8.229 -6.265 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.325 -9.305 -7.523 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.565 -7.541 -8.619 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.738 -6.289 -7.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.944 -6.710 -6.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.758 -7.130 -5.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.560 -8.343 -6.545 1.00 0.00 H new ATOM 190 N PRO A 14 -0.550 -10.465 -8.413 1.00 0.00 N ATOM 191 CA PRO A 14 -1.325 -11.671 -8.049 1.00 0.00 C ATOM 192 C PRO A 14 -0.629 -12.438 -6.920 1.00 0.00 C ATOM 193 O PRO A 14 -0.939 -13.580 -6.645 1.00 0.00 O ATOM 194 CB PRO A 14 -1.328 -12.494 -9.337 1.00 0.00 C ATOM 195 CG PRO A 14 -0.110 -12.016 -10.161 1.00 0.00 C ATOM 196 CD PRO A 14 0.257 -10.616 -9.642 1.00 0.00 C ATOM 0 HA PRO A 14 -2.327 -11.441 -7.688 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.255 -13.559 -9.118 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.255 -12.345 -9.891 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.728 -12.703 -10.045 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.351 -11.983 -11.223 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.323 -10.536 -9.431 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.018 -9.844 -10.374 1.00 0.00 H new ATOM 204 N ALA A 15 0.308 -11.814 -6.269 1.00 0.00 N ATOM 205 CA ALA A 15 1.034 -12.490 -5.157 1.00 0.00 C ATOM 206 C ALA A 15 1.647 -11.426 -4.246 1.00 0.00 C ATOM 207 O ALA A 15 2.200 -10.446 -4.706 1.00 0.00 O ATOM 208 CB ALA A 15 2.143 -13.375 -5.730 1.00 0.00 C ATOM 0 H ALA A 15 0.606 -10.857 -6.459 1.00 0.00 H new ATOM 0 HA ALA A 15 0.341 -13.110 -4.588 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.673 -13.868 -4.915 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.706 -14.127 -6.386 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.842 -12.761 -6.298 1.00 0.00 H new ATOM 214 N CYS A 16 1.548 -11.603 -2.957 1.00 0.00 N ATOM 215 CA CYS A 16 2.120 -10.593 -2.025 1.00 0.00 C ATOM 216 C CYS A 16 3.021 -11.282 -1.004 1.00 0.00 C ATOM 217 O CYS A 16 2.685 -12.318 -0.466 1.00 0.00 O ATOM 218 CB CYS A 16 0.980 -9.873 -1.300 1.00 0.00 C ATOM 219 SG CYS A 16 -0.136 -9.159 -2.527 1.00 0.00 S ATOM 0 H CYS A 16 1.097 -12.401 -2.511 1.00 0.00 H new ATOM 0 HA CYS A 16 2.709 -9.871 -2.590 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.440 -10.571 -0.660 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.379 -9.091 -0.653 1.00 0.00 H new ATOM 224 N THR A 17 4.162 -10.712 -0.725 1.00 0.00 N ATOM 225 CA THR A 17 5.077 -11.334 0.271 1.00 0.00 C ATOM 226 C THR A 17 4.319 -11.512 1.584 1.00 0.00 C ATOM 227 O THR A 17 3.109 -11.408 1.629 1.00 0.00 O ATOM 228 CB THR A 17 6.287 -10.424 0.497 1.00 0.00 C ATOM 229 OG1 THR A 17 5.840 -9.099 0.755 1.00 0.00 O ATOM 230 CG2 THR A 17 7.174 -10.432 -0.747 1.00 0.00 C ATOM 0 H THR A 17 4.498 -9.845 -1.143 1.00 0.00 H new ATOM 0 HA THR A 17 5.423 -12.301 -0.095 1.00 0.00 H new ATOM 0 HB THR A 17 6.860 -10.787 1.350 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.614 -8.516 0.902 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.035 -9.784 -0.584 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.517 -11.448 -0.943 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.604 -10.070 -1.603 1.00 0.00 H new ATOM 238 N LEU A 18 5.007 -11.778 2.658 1.00 0.00 N ATOM 239 CA LEU A 18 4.293 -11.957 3.948 1.00 0.00 C ATOM 240 C LEU A 18 4.969 -11.134 5.049 1.00 0.00 C ATOM 241 O LEU A 18 4.541 -11.144 6.185 1.00 0.00 O ATOM 242 CB LEU A 18 4.296 -13.437 4.336 1.00 0.00 C ATOM 243 CG LEU A 18 5.730 -13.969 4.319 1.00 0.00 C ATOM 244 CD1 LEU A 18 6.224 -14.152 5.756 1.00 0.00 C ATOM 245 CD2 LEU A 18 5.767 -15.316 3.594 1.00 0.00 C ATOM 0 H LEU A 18 6.021 -11.878 2.698 1.00 0.00 H new ATOM 0 HA LEU A 18 3.265 -11.613 3.833 1.00 0.00 H new ATOM 0 HB2 LEU A 18 3.862 -13.564 5.328 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.678 -14.007 3.642 1.00 0.00 H new ATOM 0 HG LEU A 18 6.373 -13.259 3.800 1.00 0.00 H new ATOM 0 HD11 LEU A 18 7.246 -14.531 5.744 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.199 -13.193 6.274 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.580 -14.862 6.275 1.00 0.00 H new ATOM 0 HD21 LEU A 18 6.789 -15.695 3.582 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.123 -16.026 4.113 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.416 -15.188 2.570 1.00 0.00 H new ATOM 257 N GLU A 19 6.004 -10.404 4.726 1.00 0.00 N ATOM 258 CA GLU A 19 6.665 -9.575 5.764 1.00 0.00 C ATOM 259 C GLU A 19 5.615 -8.645 6.341 1.00 0.00 C ATOM 260 O GLU A 19 4.432 -8.819 6.127 1.00 0.00 O ATOM 261 CB GLU A 19 7.793 -8.746 5.140 1.00 0.00 C ATOM 262 CG GLU A 19 8.496 -9.553 4.044 1.00 0.00 C ATOM 263 CD GLU A 19 8.736 -10.986 4.528 1.00 0.00 C ATOM 264 OE1 GLU A 19 9.477 -11.152 5.482 1.00 0.00 O ATOM 265 OE2 GLU A 19 8.171 -11.891 3.936 1.00 0.00 O ATOM 0 H GLU A 19 6.415 -10.349 3.794 1.00 0.00 H new ATOM 0 HA GLU A 19 7.094 -10.210 6.539 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.389 -7.825 4.721 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.511 -8.459 5.908 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.888 -9.562 3.139 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.445 -9.083 3.785 1.00 0.00 H new ATOM 272 N TYR A 20 6.024 -7.654 7.057 1.00 0.00 N ATOM 273 CA TYR A 20 5.013 -6.724 7.621 1.00 0.00 C ATOM 274 C TYR A 20 5.482 -5.280 7.540 1.00 0.00 C ATOM 275 O TYR A 20 6.425 -4.860 8.182 1.00 0.00 O ATOM 276 CB TYR A 20 4.692 -7.080 9.062 1.00 0.00 C ATOM 277 CG TYR A 20 3.417 -6.376 9.472 1.00 0.00 C ATOM 278 CD1 TYR A 20 2.301 -6.405 8.623 1.00 0.00 C ATOM 279 CD2 TYR A 20 3.348 -5.697 10.693 1.00 0.00 C ATOM 280 CE1 TYR A 20 1.118 -5.754 8.995 1.00 0.00 C ATOM 281 CE2 TYR A 20 2.165 -5.046 11.066 1.00 0.00 C ATOM 282 CZ TYR A 20 1.050 -5.074 10.217 1.00 0.00 C ATOM 283 OH TYR A 20 -0.115 -4.432 10.586 1.00 0.00 O ATOM 0 H TYR A 20 6.997 -7.443 7.278 1.00 0.00 H new ATOM 0 HA TYR A 20 4.109 -6.828 7.021 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.576 -8.159 9.166 1.00 0.00 H new ATOM 0 HB3 TYR A 20 5.513 -6.783 9.715 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.354 -6.930 7.681 1.00 0.00 H new ATOM 0 HD2 TYR A 20 4.206 -5.675 11.348 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.259 -5.777 8.340 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.112 -4.522 12.009 1.00 0.00 H new ATOM 0 HH TYR A 20 0.007 -4.011 11.462 1.00 0.00 H new ATOM 293 N ARG A 21 4.772 -4.533 6.766 1.00 0.00 N ATOM 294 CA ARG A 21 5.047 -3.082 6.583 1.00 0.00 C ATOM 295 C ARG A 21 3.699 -2.436 6.267 1.00 0.00 C ATOM 296 O ARG A 21 3.413 -2.121 5.131 1.00 0.00 O ATOM 297 CB ARG A 21 6.013 -2.863 5.411 1.00 0.00 C ATOM 298 CG ARG A 21 7.083 -3.959 5.401 1.00 0.00 C ATOM 299 CD ARG A 21 8.345 -3.435 4.709 1.00 0.00 C ATOM 300 NE ARG A 21 9.396 -3.166 5.731 1.00 0.00 N ATOM 301 CZ ARG A 21 9.184 -2.281 6.665 1.00 0.00 C ATOM 302 NH1 ARG A 21 9.498 -1.031 6.462 1.00 0.00 N ATOM 303 NH2 ARG A 21 8.659 -2.647 7.802 1.00 0.00 N ATOM 0 H ARG A 21 3.977 -4.876 6.227 1.00 0.00 H new ATOM 0 HA ARG A 21 5.506 -2.652 7.473 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.463 -2.872 4.470 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.485 -1.884 5.496 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.315 -4.265 6.421 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.710 -4.841 4.881 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.705 -4.165 3.985 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.118 -2.523 4.156 1.00 0.00 H new ATOM 0 HE ARG A 21 10.280 -3.674 5.700 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.909 -0.746 5.573 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.332 -0.338 7.192 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.415 -3.625 7.960 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.493 -1.955 8.533 1.00 0.00 H new ATOM 317 N PRO A 22 2.888 -2.313 7.287 1.00 0.00 N ATOM 318 CA PRO A 22 1.516 -1.790 7.157 1.00 0.00 C ATOM 319 C PRO A 22 1.477 -0.329 6.730 1.00 0.00 C ATOM 320 O PRO A 22 2.012 0.537 7.385 1.00 0.00 O ATOM 321 CB PRO A 22 0.912 -1.991 8.553 1.00 0.00 C ATOM 322 CG PRO A 22 2.105 -2.125 9.522 1.00 0.00 C ATOM 323 CD PRO A 22 3.281 -2.643 8.674 1.00 0.00 C ATOM 0 HA PRO A 22 0.959 -2.306 6.375 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.279 -1.147 8.829 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.285 -2.882 8.581 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.346 -1.166 9.980 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.874 -2.816 10.333 1.00 0.00 H new ATOM 0 HD2 PRO A 22 4.217 -2.159 8.950 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.426 -3.715 8.804 1.00 0.00 H new ATOM 331 N LEU A 23 0.829 -0.054 5.627 1.00 0.00 N ATOM 332 CA LEU A 23 0.730 1.344 5.154 1.00 0.00 C ATOM 333 C LEU A 23 -0.727 1.789 5.269 1.00 0.00 C ATOM 334 O LEU A 23 -1.643 1.046 4.962 1.00 0.00 O ATOM 335 CB LEU A 23 1.191 1.415 3.700 1.00 0.00 C ATOM 336 CG LEU A 23 2.436 0.544 3.523 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.259 -0.343 2.302 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.662 1.430 3.324 1.00 0.00 C ATOM 0 H LEU A 23 0.365 -0.745 5.037 1.00 0.00 H new ATOM 0 HA LEU A 23 1.361 1.999 5.755 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.396 1.073 3.037 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.413 2.447 3.426 1.00 0.00 H new ATOM 0 HG LEU A 23 2.574 -0.071 4.412 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.145 -0.965 2.173 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.385 -0.980 2.438 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.120 0.279 1.418 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.546 0.805 3.198 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.525 2.047 2.436 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.792 2.072 4.195 1.00 0.00 H new ATOM 350 N CYS A 24 -0.950 2.983 5.730 1.00 0.00 N ATOM 351 CA CYS A 24 -2.345 3.479 5.887 1.00 0.00 C ATOM 352 C CYS A 24 -2.810 4.101 4.561 1.00 0.00 C ATOM 353 O CYS A 24 -2.030 4.308 3.655 1.00 0.00 O ATOM 354 CB CYS A 24 -2.356 4.501 7.035 1.00 0.00 C ATOM 355 SG CYS A 24 -3.695 5.710 6.858 1.00 0.00 S ATOM 0 H CYS A 24 -0.223 3.643 6.007 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.034 2.670 6.130 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.464 3.977 7.985 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.399 5.022 7.065 1.00 0.00 H new ATOM 360 N GLY A 25 -4.081 4.360 4.440 1.00 0.00 N ATOM 361 CA GLY A 25 -4.644 4.933 3.179 1.00 0.00 C ATOM 362 C GLY A 25 -5.561 6.112 3.502 1.00 0.00 C ATOM 363 O GLY A 25 -6.042 6.250 4.608 1.00 0.00 O ATOM 0 H GLY A 25 -4.770 4.197 5.175 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.835 5.260 2.526 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.200 4.167 2.639 1.00 0.00 H new ATOM 367 N SER A 26 -5.809 6.967 2.543 1.00 0.00 N ATOM 368 CA SER A 26 -6.699 8.137 2.809 1.00 0.00 C ATOM 369 C SER A 26 -8.127 7.635 3.022 1.00 0.00 C ATOM 370 O SER A 26 -8.955 8.309 3.601 1.00 0.00 O ATOM 371 CB SER A 26 -6.661 9.109 1.623 1.00 0.00 C ATOM 372 OG SER A 26 -6.045 8.479 0.517 1.00 0.00 O ATOM 0 H SER A 26 -5.437 6.907 1.595 1.00 0.00 H new ATOM 0 HA SER A 26 -6.355 8.662 3.700 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.672 9.420 1.361 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.111 10.010 1.895 1.00 0.00 H new ATOM 0 HG SER A 26 -5.693 9.160 -0.093 1.00 0.00 H new ATOM 378 N ASP A 27 -8.418 6.445 2.569 1.00 0.00 N ATOM 379 CA ASP A 27 -9.789 5.893 2.760 1.00 0.00 C ATOM 380 C ASP A 27 -10.030 5.653 4.254 1.00 0.00 C ATOM 381 O ASP A 27 -11.135 5.370 4.671 1.00 0.00 O ATOM 382 CB ASP A 27 -9.934 4.573 1.997 1.00 0.00 C ATOM 383 CG ASP A 27 -8.627 3.783 2.069 1.00 0.00 C ATOM 384 OD1 ASP A 27 -7.860 4.026 2.987 1.00 0.00 O ATOM 385 OD2 ASP A 27 -8.416 2.947 1.206 1.00 0.00 O ATOM 0 H ASP A 27 -7.767 5.833 2.076 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.522 6.604 2.378 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.748 3.985 2.421 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -10.192 4.771 0.957 1.00 0.00 H new ATOM 390 N ASN A 28 -8.997 5.776 5.056 1.00 0.00 N ATOM 391 CA ASN A 28 -9.131 5.577 6.534 1.00 0.00 C ATOM 392 C ASN A 28 -8.950 4.102 6.899 1.00 0.00 C ATOM 393 O ASN A 28 -9.397 3.655 7.936 1.00 0.00 O ATOM 394 CB ASN A 28 -10.506 6.055 7.011 1.00 0.00 C ATOM 395 CG ASN A 28 -10.486 6.235 8.531 1.00 0.00 C ATOM 396 OD1 ASN A 28 -9.479 6.849 9.091 1.00 0.00 O flip ATOM 397 ND2 ASN A 28 -11.395 5.810 9.217 1.00 0.00 N flip ATOM 0 H ASN A 28 -8.055 6.009 4.743 1.00 0.00 H new ATOM 0 HA ASN A 28 -8.354 6.162 7.026 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -10.764 6.997 6.526 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -11.272 5.332 6.730 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -12.182 5.330 8.780 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -11.371 5.933 10.229 1.00 0.00 H new ATOM 404 N LYS A 29 -8.289 3.339 6.072 1.00 0.00 N ATOM 405 CA LYS A 29 -8.081 1.904 6.405 1.00 0.00 C ATOM 406 C LYS A 29 -6.586 1.596 6.435 1.00 0.00 C ATOM 407 O LYS A 29 -5.756 2.440 6.166 1.00 0.00 O ATOM 408 CB LYS A 29 -8.764 0.998 5.372 1.00 0.00 C ATOM 409 CG LYS A 29 -9.206 1.811 4.159 1.00 0.00 C ATOM 410 CD LYS A 29 -10.221 1.007 3.342 1.00 0.00 C ATOM 411 CE LYS A 29 -11.596 1.095 4.008 1.00 0.00 C ATOM 412 NZ LYS A 29 -12.480 0.022 3.471 1.00 0.00 N ATOM 0 H LYS A 29 -7.887 3.646 5.186 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.521 1.712 7.384 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.078 0.211 5.059 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.627 0.508 5.823 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.649 2.753 4.482 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.343 2.060 3.542 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.273 1.394 2.324 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.905 -0.034 3.272 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.496 0.991 5.088 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.040 2.073 3.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.414 0.083 3.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.585 0.141 2.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.058 -0.907 3.670 1.00 0.00 H new ATOM 426 N THR A 30 -6.246 0.387 6.764 1.00 0.00 N ATOM 427 CA THR A 30 -4.808 -0.003 6.823 1.00 0.00 C ATOM 428 C THR A 30 -4.545 -1.112 5.805 1.00 0.00 C ATOM 429 O THR A 30 -5.458 -1.732 5.296 1.00 0.00 O ATOM 430 CB THR A 30 -4.488 -0.537 8.225 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.571 0.520 9.172 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.076 -1.139 8.244 1.00 0.00 C ATOM 0 H THR A 30 -6.904 -0.356 6.997 1.00 0.00 H new ATOM 0 HA THR A 30 -4.185 0.864 6.601 1.00 0.00 H new ATOM 0 HB THR A 30 -5.210 -1.311 8.485 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.368 0.175 10.066 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.855 -1.516 9.242 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.020 -1.957 7.526 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.350 -0.371 7.977 1.00 0.00 H new ATOM 440 N TYR A 31 -3.304 -1.386 5.529 1.00 0.00 N ATOM 441 CA TYR A 31 -2.972 -2.473 4.578 1.00 0.00 C ATOM 442 C TYR A 31 -1.803 -3.258 5.161 1.00 0.00 C ATOM 443 O TYR A 31 -0.817 -2.690 5.576 1.00 0.00 O ATOM 444 CB TYR A 31 -2.623 -1.897 3.203 1.00 0.00 C ATOM 445 CG TYR A 31 -3.891 -1.396 2.551 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.372 -0.114 2.843 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.591 -2.218 1.660 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.548 0.347 2.242 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.768 -1.756 1.059 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.247 -0.474 1.349 1.00 0.00 C ATOM 451 OH TYR A 31 -7.406 -0.018 0.756 1.00 0.00 O ATOM 0 H TYR A 31 -2.501 -0.899 5.926 1.00 0.00 H new ATOM 0 HA TYR A 31 -3.828 -3.133 4.438 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.904 -1.084 3.305 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.155 -2.660 2.581 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -3.835 0.520 3.533 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.223 -3.208 1.436 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.917 1.337 2.467 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.307 -2.390 0.371 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.557 0.916 1.009 1.00 0.00 H new ATOM 461 N GLY A 32 -1.925 -4.554 5.245 1.00 0.00 N ATOM 462 CA GLY A 32 -0.840 -5.364 5.861 1.00 0.00 C ATOM 463 C GLY A 32 0.531 -4.904 5.370 1.00 0.00 C ATOM 464 O GLY A 32 1.421 -4.650 6.157 1.00 0.00 O ATOM 0 H GLY A 32 -2.730 -5.086 4.913 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.889 -5.279 6.947 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.984 -6.417 5.617 1.00 0.00 H new ATOM 468 N ASN A 33 0.726 -4.797 4.086 1.00 0.00 N ATOM 469 CA ASN A 33 2.063 -4.356 3.599 1.00 0.00 C ATOM 470 C ASN A 33 1.936 -3.587 2.285 1.00 0.00 C ATOM 471 O ASN A 33 0.873 -3.139 1.913 1.00 0.00 O ATOM 472 CB ASN A 33 2.979 -5.572 3.419 1.00 0.00 C ATOM 473 CG ASN A 33 2.348 -6.573 2.453 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.206 -6.427 2.065 1.00 0.00 O ATOM 475 ND2 ASN A 33 3.054 -7.591 2.046 1.00 0.00 N ATOM 0 H ASN A 33 0.032 -4.991 3.364 1.00 0.00 H new ATOM 0 HA ASN A 33 2.500 -3.688 4.341 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.949 -5.252 3.039 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.156 -6.049 4.383 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.648 -8.268 1.400 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.012 -7.711 2.374 1.00 0.00 H new ATOM 482 N LYS A 34 3.031 -3.403 1.604 1.00 0.00 N ATOM 483 CA LYS A 34 3.017 -2.629 0.330 1.00 0.00 C ATOM 484 C LYS A 34 2.199 -3.338 -0.748 1.00 0.00 C ATOM 485 O LYS A 34 1.707 -2.711 -1.660 1.00 0.00 O ATOM 486 CB LYS A 34 4.453 -2.448 -0.154 1.00 0.00 C ATOM 487 CG LYS A 34 5.224 -3.756 0.049 1.00 0.00 C ATOM 488 CD LYS A 34 6.285 -3.901 -1.045 1.00 0.00 C ATOM 489 CE LYS A 34 5.720 -4.722 -2.204 1.00 0.00 C ATOM 490 NZ LYS A 34 6.441 -6.023 -2.289 1.00 0.00 N ATOM 0 H LYS A 34 3.946 -3.760 1.878 1.00 0.00 H new ATOM 0 HA LYS A 34 2.553 -1.661 0.518 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.461 -2.167 -1.207 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.935 -1.639 0.395 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.696 -3.763 1.031 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.538 -4.603 0.019 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.593 -2.917 -1.399 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.173 -4.387 -0.642 1.00 0.00 H new ATOM 0 HE2 LYS A 34 4.654 -4.894 -2.056 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.828 -4.173 -3.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.057 -6.582 -3.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.454 -5.849 -2.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.316 -6.548 -1.400 1.00 0.00 H new ATOM 504 N CYS A 35 2.044 -4.624 -0.672 1.00 0.00 N ATOM 505 CA CYS A 35 1.246 -5.311 -1.711 1.00 0.00 C ATOM 506 C CYS A 35 -0.231 -5.056 -1.447 1.00 0.00 C ATOM 507 O CYS A 35 -1.008 -4.847 -2.350 1.00 0.00 O ATOM 508 CB CYS A 35 1.515 -6.806 -1.669 1.00 0.00 C ATOM 509 SG CYS A 35 0.896 -7.561 -3.191 1.00 0.00 S ATOM 0 H CYS A 35 2.431 -5.223 0.057 1.00 0.00 H new ATOM 0 HA CYS A 35 1.522 -4.928 -2.694 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.584 -6.993 -1.564 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.027 -7.252 -0.802 1.00 0.00 H new ATOM 514 N ASN A 36 -0.619 -5.072 -0.208 1.00 0.00 N ATOM 515 CA ASN A 36 -2.050 -4.823 0.124 1.00 0.00 C ATOM 516 C ASN A 36 -2.374 -3.339 -0.097 1.00 0.00 C ATOM 517 O ASN A 36 -3.463 -2.987 -0.504 1.00 0.00 O ATOM 518 CB ASN A 36 -2.305 -5.197 1.588 1.00 0.00 C ATOM 519 CG ASN A 36 -2.540 -6.706 1.700 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.654 -7.144 1.908 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.531 -7.524 1.571 1.00 0.00 N ATOM 0 H ASN A 36 -0.010 -5.246 0.592 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.687 -5.430 -0.519 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.453 -4.905 2.202 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.171 -4.655 1.967 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.678 -8.531 1.645 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.596 -7.157 1.396 1.00 0.00 H new ATOM 528 N PHE A 37 -1.433 -2.467 0.163 1.00 0.00 N ATOM 529 CA PHE A 37 -1.683 -1.006 -0.030 1.00 0.00 C ATOM 530 C PHE A 37 -1.650 -0.668 -1.506 1.00 0.00 C ATOM 531 O PHE A 37 -2.468 0.065 -2.024 1.00 0.00 O ATOM 532 CB PHE A 37 -0.597 -0.196 0.686 1.00 0.00 C ATOM 533 CG PHE A 37 -0.967 1.249 0.630 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.034 1.757 1.360 1.00 0.00 C ATOM 535 CD2 PHE A 37 -0.230 2.069 -0.208 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.368 3.116 1.251 1.00 0.00 C ATOM 537 CE2 PHE A 37 -0.546 3.425 -0.323 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.619 3.952 0.409 1.00 0.00 C ATOM 0 H PHE A 37 -0.500 -2.704 0.501 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.662 -0.760 0.382 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.502 -0.523 1.722 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.371 -0.358 0.211 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.604 1.109 2.009 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.592 1.659 -0.775 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.199 3.517 1.813 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.034 4.064 -0.973 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.869 4.999 0.325 1.00 0.00 H new ATOM 548 N CYS A 38 -0.691 -1.200 -2.167 1.00 0.00 N ATOM 549 CA CYS A 38 -0.535 -0.940 -3.625 1.00 0.00 C ATOM 550 C CYS A 38 -1.707 -1.556 -4.382 1.00 0.00 C ATOM 551 O CYS A 38 -2.208 -0.982 -5.322 1.00 0.00 O ATOM 552 CB CYS A 38 0.780 -1.542 -4.120 1.00 0.00 C ATOM 553 SG CYS A 38 2.143 -0.424 -3.707 1.00 0.00 S ATOM 0 H CYS A 38 0.013 -1.818 -1.764 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.521 0.136 -3.801 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.942 -2.517 -3.661 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.738 -1.700 -5.198 1.00 0.00 H new ATOM 558 N ASN A 39 -2.159 -2.710 -3.980 1.00 0.00 N ATOM 559 CA ASN A 39 -3.309 -3.331 -4.676 1.00 0.00 C ATOM 560 C ASN A 39 -4.526 -2.428 -4.489 1.00 0.00 C ATOM 561 O ASN A 39 -5.466 -2.465 -5.255 1.00 0.00 O ATOM 562 CB ASN A 39 -3.575 -4.708 -4.073 1.00 0.00 C ATOM 563 CG ASN A 39 -2.908 -5.767 -4.938 1.00 0.00 C ATOM 564 OD1 ASN A 39 -3.219 -5.905 -6.104 1.00 0.00 O ATOM 565 ND2 ASN A 39 -1.999 -6.530 -4.413 1.00 0.00 N ATOM 0 H ASN A 39 -1.780 -3.247 -3.200 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.099 -3.448 -5.739 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.187 -4.754 -3.055 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.648 -4.892 -4.014 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.545 -7.246 -4.980 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.739 -6.413 -3.434 1.00 0.00 H new ATOM 572 N ALA A 40 -4.502 -1.596 -3.483 1.00 0.00 N ATOM 573 CA ALA A 40 -5.641 -0.666 -3.260 1.00 0.00 C ATOM 574 C ALA A 40 -5.410 0.572 -4.124 1.00 0.00 C ATOM 575 O ALA A 40 -6.334 1.233 -4.555 1.00 0.00 O ATOM 576 CB ALA A 40 -5.704 -0.265 -1.785 1.00 0.00 C ATOM 0 H ALA A 40 -3.742 -1.522 -2.807 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.582 -1.147 -3.527 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.540 0.416 -1.629 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.841 -1.155 -1.171 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.775 0.230 -1.503 1.00 0.00 H new ATOM 582 N VAL A 41 -4.168 0.871 -4.393 1.00 0.00 N ATOM 583 CA VAL A 41 -3.836 2.044 -5.247 1.00 0.00 C ATOM 584 C VAL A 41 -4.111 1.670 -6.702 1.00 0.00 C ATOM 585 O VAL A 41 -4.394 2.507 -7.536 1.00 0.00 O ATOM 586 CB VAL A 41 -2.351 2.378 -5.077 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.955 3.502 -6.037 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.093 2.818 -3.635 1.00 0.00 C ATOM 0 H VAL A 41 -3.362 0.346 -4.053 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.437 2.908 -4.963 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.755 1.494 -5.302 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.897 3.733 -5.910 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.136 3.184 -7.064 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.549 4.390 -5.822 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.037 3.056 -3.511 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.693 3.700 -3.411 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.365 2.011 -2.954 1.00 0.00 H new ATOM 598 N VAL A 42 -4.026 0.405 -7.000 1.00 0.00 N ATOM 599 CA VAL A 42 -4.275 -0.069 -8.389 1.00 0.00 C ATOM 600 C VAL A 42 -5.752 -0.423 -8.551 1.00 0.00 C ATOM 601 O VAL A 42 -6.300 -0.370 -9.634 1.00 0.00 O ATOM 602 CB VAL A 42 -3.419 -1.309 -8.654 1.00 0.00 C ATOM 603 CG1 VAL A 42 -1.952 -0.974 -8.409 1.00 0.00 C ATOM 604 CG2 VAL A 42 -3.839 -2.435 -7.708 1.00 0.00 C ATOM 0 H VAL A 42 -3.792 -0.330 -6.332 1.00 0.00 H new ATOM 0 HA VAL A 42 -4.014 0.716 -9.098 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.558 -1.628 -9.687 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.341 -1.857 -8.597 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.645 -0.171 -9.079 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.819 -0.655 -7.375 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.228 -3.317 -7.899 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.700 -2.114 -6.676 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -4.889 -2.678 -7.875 1.00 0.00 H new ATOM 614 N GLU A 43 -6.401 -0.780 -7.479 1.00 0.00 N ATOM 615 CA GLU A 43 -7.844 -1.133 -7.568 1.00 0.00 C ATOM 616 C GLU A 43 -8.668 0.127 -7.334 1.00 0.00 C ATOM 617 O GLU A 43 -9.847 0.176 -7.624 1.00 0.00 O ATOM 618 CB GLU A 43 -8.191 -2.180 -6.506 1.00 0.00 C ATOM 619 CG GLU A 43 -9.200 -3.171 -7.084 1.00 0.00 C ATOM 620 CD GLU A 43 -10.580 -2.903 -6.482 1.00 0.00 C ATOM 621 OE1 GLU A 43 -10.895 -1.744 -6.266 1.00 0.00 O ATOM 622 OE2 GLU A 43 -11.298 -3.860 -6.247 1.00 0.00 O ATOM 0 H GLU A 43 -5.995 -0.843 -6.545 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.063 -1.546 -8.553 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.290 -2.705 -6.188 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.606 -1.695 -5.622 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.240 -3.075 -8.169 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.888 -4.193 -6.866 1.00 0.00 H new ATOM 629 N SER A 44 -8.052 1.150 -6.813 1.00 0.00 N ATOM 630 CA SER A 44 -8.797 2.410 -6.564 1.00 0.00 C ATOM 631 C SER A 44 -8.475 3.411 -7.674 1.00 0.00 C ATOM 632 O SER A 44 -8.771 4.584 -7.573 1.00 0.00 O ATOM 633 CB SER A 44 -8.381 2.992 -5.211 1.00 0.00 C ATOM 634 OG SER A 44 -8.909 4.305 -5.082 1.00 0.00 O ATOM 0 H SER A 44 -7.067 1.167 -6.550 1.00 0.00 H new ATOM 0 HA SER A 44 -9.868 2.207 -6.554 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.747 2.359 -4.402 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.294 3.015 -5.131 1.00 0.00 H new ATOM 0 HG SER A 44 -9.041 4.693 -5.972 1.00 0.00 H new ATOM 640 N ASN A 45 -7.858 2.954 -8.733 1.00 0.00 N ATOM 641 CA ASN A 45 -7.502 3.871 -9.852 1.00 0.00 C ATOM 642 C ASN A 45 -6.406 4.836 -9.380 1.00 0.00 C ATOM 643 O ASN A 45 -6.038 5.765 -10.072 1.00 0.00 O ATOM 644 CB ASN A 45 -8.767 4.625 -10.322 1.00 0.00 C ATOM 645 CG ASN A 45 -8.718 6.110 -9.938 1.00 0.00 C ATOM 646 OD1 ASN A 45 -8.294 6.456 -8.856 1.00 0.00 O ATOM 647 ND2 ASN A 45 -9.137 7.005 -10.790 1.00 0.00 N ATOM 0 H ASN A 45 -7.585 1.981 -8.870 1.00 0.00 H new ATOM 0 HA ASN A 45 -7.116 3.307 -10.701 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.865 4.532 -11.404 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -9.651 4.164 -9.881 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.108 7.995 -10.546 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.494 6.715 -11.700 1.00 0.00 H new ATOM 654 N GLY A 46 -5.879 4.610 -8.208 1.00 0.00 N ATOM 655 CA GLY A 46 -4.801 5.493 -7.677 1.00 0.00 C ATOM 656 C GLY A 46 -5.402 6.689 -6.936 1.00 0.00 C ATOM 657 O GLY A 46 -4.714 7.636 -6.614 1.00 0.00 O ATOM 0 H GLY A 46 -6.151 3.845 -7.590 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.158 4.926 -7.003 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -4.174 5.844 -8.497 1.00 0.00 H new ATOM 661 N THR A 47 -6.673 6.649 -6.639 1.00 0.00 N ATOM 662 CA THR A 47 -7.290 7.783 -5.891 1.00 0.00 C ATOM 663 C THR A 47 -6.955 7.634 -4.412 1.00 0.00 C ATOM 664 O THR A 47 -7.166 8.527 -3.617 1.00 0.00 O ATOM 665 CB THR A 47 -8.804 7.756 -6.064 1.00 0.00 C ATOM 666 OG1 THR A 47 -9.266 6.415 -5.999 1.00 0.00 O ATOM 667 CG2 THR A 47 -9.155 8.356 -7.415 1.00 0.00 C ATOM 0 H THR A 47 -7.307 5.887 -6.879 1.00 0.00 H new ATOM 0 HA THR A 47 -6.902 8.727 -6.274 1.00 0.00 H new ATOM 0 HB THR A 47 -9.279 8.334 -5.271 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.074 6.046 -5.112 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.237 8.342 -7.550 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.797 9.385 -7.460 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.683 7.773 -8.206 1.00 0.00 H new ATOM 675 N LEU A 48 -6.430 6.503 -4.045 1.00 0.00 N ATOM 676 CA LEU A 48 -6.069 6.263 -2.631 1.00 0.00 C ATOM 677 C LEU A 48 -4.747 6.975 -2.338 1.00 0.00 C ATOM 678 O LEU A 48 -3.979 7.273 -3.231 1.00 0.00 O ATOM 679 CB LEU A 48 -5.932 4.742 -2.430 1.00 0.00 C ATOM 680 CG LEU A 48 -4.799 4.401 -1.454 1.00 0.00 C ATOM 681 CD1 LEU A 48 -5.244 4.726 -0.034 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.472 2.913 -1.570 1.00 0.00 C ATOM 0 H LEU A 48 -6.234 5.726 -4.676 1.00 0.00 H new ATOM 0 HA LEU A 48 -6.829 6.649 -1.951 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.872 4.338 -2.053 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.742 4.263 -3.391 1.00 0.00 H new ATOM 0 HG LEU A 48 -3.911 4.986 -1.693 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -4.441 4.485 0.663 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.481 5.787 0.039 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.128 4.139 0.214 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.667 2.662 -0.879 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.357 2.326 -1.325 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.158 2.688 -2.589 1.00 0.00 H new ATOM 694 N THR A 49 -4.469 7.235 -1.094 1.00 0.00 N ATOM 695 CA THR A 49 -3.201 7.905 -0.748 1.00 0.00 C ATOM 696 C THR A 49 -2.838 7.618 0.698 1.00 0.00 C ATOM 697 O THR A 49 -3.604 7.845 1.613 1.00 0.00 O ATOM 698 CB THR A 49 -3.330 9.403 -0.930 1.00 0.00 C ATOM 699 OG1 THR A 49 -4.339 9.909 -0.070 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.687 9.695 -2.375 1.00 0.00 C ATOM 0 H THR A 49 -5.072 7.009 -0.303 1.00 0.00 H new ATOM 0 HA THR A 49 -2.422 7.523 -1.408 1.00 0.00 H new ATOM 0 HB THR A 49 -2.385 9.886 -0.682 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.471 9.291 0.679 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.782 10.772 -2.516 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.903 9.311 -3.028 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.633 9.212 -2.621 1.00 0.00 H new ATOM 708 N LEU A 50 -1.663 7.137 0.893 1.00 0.00 N ATOM 709 CA LEU A 50 -1.183 6.830 2.255 1.00 0.00 C ATOM 710 C LEU A 50 -1.111 8.128 3.063 1.00 0.00 C ATOM 711 O LEU A 50 -0.791 9.177 2.539 1.00 0.00 O ATOM 712 CB LEU A 50 0.206 6.217 2.123 1.00 0.00 C ATOM 713 CG LEU A 50 0.885 6.154 3.480 1.00 0.00 C ATOM 714 CD1 LEU A 50 1.136 4.695 3.831 1.00 0.00 C ATOM 715 CD2 LEU A 50 2.215 6.905 3.410 1.00 0.00 C ATOM 0 H LEU A 50 -0.994 6.937 0.150 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.853 6.138 2.764 1.00 0.00 H new ATOM 0 HB2 LEU A 50 0.130 5.215 1.700 1.00 0.00 H new ATOM 0 HB3 LEU A 50 0.808 6.809 1.434 1.00 0.00 H new ATOM 0 HG LEU A 50 0.254 6.612 4.241 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.624 4.634 4.804 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.187 4.161 3.867 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.778 4.244 3.074 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.708 6.864 4.381 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.855 6.443 2.658 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.032 7.945 3.140 1.00 0.00 H new ATOM 727 N SER A 51 -1.387 8.067 4.334 1.00 0.00 N ATOM 728 CA SER A 51 -1.312 9.295 5.169 1.00 0.00 C ATOM 729 C SER A 51 -0.081 9.167 6.059 1.00 0.00 C ATOM 730 O SER A 51 0.492 10.140 6.508 1.00 0.00 O ATOM 731 CB SER A 51 -2.559 9.426 6.053 1.00 0.00 C ATOM 732 OG SER A 51 -2.951 10.792 6.118 1.00 0.00 O ATOM 0 H SER A 51 -1.661 7.219 4.831 1.00 0.00 H new ATOM 0 HA SER A 51 -1.252 10.176 4.530 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.371 8.822 5.647 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.350 9.048 7.054 1.00 0.00 H new ATOM 0 HG SER A 51 -3.749 10.877 6.681 1.00 0.00 H new ATOM 738 N HIS A 52 0.318 7.952 6.311 1.00 0.00 N ATOM 739 CA HIS A 52 1.502 7.697 7.166 1.00 0.00 C ATOM 740 C HIS A 52 1.836 6.212 7.095 1.00 0.00 C ATOM 741 O HIS A 52 1.007 5.397 6.742 1.00 0.00 O ATOM 742 CB HIS A 52 1.164 8.043 8.609 1.00 0.00 C ATOM 743 CG HIS A 52 0.038 7.152 9.052 1.00 0.00 C ATOM 744 ND1 HIS A 52 0.044 6.510 10.280 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.119 6.754 8.426 1.00 0.00 C ATOM 746 CE1 HIS A 52 -1.073 5.764 10.350 1.00 0.00 C ATOM 747 NE2 HIS A 52 -1.817 5.880 9.249 1.00 0.00 N ATOM 0 H HIS A 52 -0.137 7.113 5.952 1.00 0.00 H new ATOM 0 HA HIS A 52 2.343 8.301 6.825 1.00 0.00 H new ATOM 0 HB2 HIS A 52 2.035 7.901 9.248 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.875 9.091 8.691 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.437 7.072 7.444 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.336 5.146 11.196 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -2.708 5.424 9.053 1.00 0.00 H new ATOM 755 N PHE A 53 3.029 5.847 7.447 1.00 0.00 N ATOM 756 CA PHE A 53 3.394 4.409 7.416 1.00 0.00 C ATOM 757 C PHE A 53 2.830 3.732 8.663 1.00 0.00 C ATOM 758 O PHE A 53 2.283 4.376 9.536 1.00 0.00 O ATOM 759 CB PHE A 53 4.913 4.266 7.383 1.00 0.00 C ATOM 760 CG PHE A 53 5.419 4.772 6.057 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.683 6.134 5.889 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.617 3.882 4.992 1.00 0.00 C ATOM 763 CE1 PHE A 53 6.145 6.611 4.660 1.00 0.00 C ATOM 764 CE2 PHE A 53 6.081 4.360 3.761 1.00 0.00 C ATOM 765 CZ PHE A 53 6.345 5.725 3.595 1.00 0.00 C ATOM 0 H PHE A 53 3.768 6.479 7.755 1.00 0.00 H new ATOM 0 HA PHE A 53 2.979 3.937 6.525 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.363 4.831 8.199 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.197 3.223 7.522 1.00 0.00 H new ATOM 0 HD1 PHE A 53 5.530 6.819 6.710 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.412 2.830 5.121 1.00 0.00 H new ATOM 0 HE1 PHE A 53 6.348 7.664 4.531 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.235 3.676 2.939 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.703 6.094 2.645 1.00 0.00 H new ATOM 775 N GLY A 54 2.948 2.441 8.753 1.00 0.00 N ATOM 776 CA GLY A 54 2.406 1.732 9.942 1.00 0.00 C ATOM 777 C GLY A 54 0.917 1.454 9.729 1.00 0.00 C ATOM 778 O GLY A 54 0.395 1.594 8.641 1.00 0.00 O ATOM 0 H GLY A 54 3.396 1.845 8.056 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.944 0.797 10.099 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.550 2.336 10.837 1.00 0.00 H new ATOM 782 N LYS A 55 0.221 1.083 10.765 1.00 0.00 N ATOM 783 CA LYS A 55 -1.238 0.821 10.626 1.00 0.00 C ATOM 784 C LYS A 55 -2.009 2.108 10.937 1.00 0.00 C ATOM 785 O LYS A 55 -1.780 2.753 11.942 1.00 0.00 O ATOM 786 CB LYS A 55 -1.691 -0.272 11.604 1.00 0.00 C ATOM 787 CG LYS A 55 -0.584 -1.315 11.840 1.00 0.00 C ATOM 788 CD LYS A 55 0.448 -0.799 12.846 1.00 0.00 C ATOM 789 CE LYS A 55 0.557 -1.781 14.016 1.00 0.00 C ATOM 790 NZ LYS A 55 -0.297 -1.308 15.142 1.00 0.00 N ATOM 0 H LYS A 55 0.599 0.950 11.703 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.436 0.489 9.607 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.972 0.183 12.554 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.580 -0.766 11.212 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -1.025 -2.242 12.208 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.092 -1.549 10.896 1.00 0.00 H new ATOM 0 HD2 LYS A 55 1.418 -0.685 12.362 1.00 0.00 H new ATOM 0 HD3 LYS A 55 0.156 0.186 13.210 1.00 0.00 H new ATOM 0 HE2 LYS A 55 0.243 -2.776 13.700 1.00 0.00 H new ATOM 0 HE3 LYS A 55 1.594 -1.862 14.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -0.224 -1.974 15.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 0.022 -0.367 15.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -1.287 -1.252 14.827 1.00 0.00 H new ATOM 804 N CYS A 56 -2.926 2.478 10.092 1.00 0.00 N ATOM 805 CA CYS A 56 -3.724 3.714 10.335 1.00 0.00 C ATOM 806 C CYS A 56 -4.564 3.540 11.604 1.00 0.00 C ATOM 807 O CYS A 56 -5.183 2.499 11.744 1.00 0.00 O ATOM 808 CB CYS A 56 -4.651 3.962 9.140 1.00 0.00 C ATOM 809 SG CYS A 56 -4.592 5.711 8.671 1.00 0.00 S ATOM 810 OXT CYS A 56 -4.574 4.453 12.414 1.00 0.00 O ATOM 0 H CYS A 56 -3.161 1.975 9.236 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.052 4.563 10.459 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -4.348 3.340 8.298 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.672 3.679 9.395 1.00 0.00 H new TER 815 CYS A 56