USER MOD reduce.3.24.130724 H: found=0, std=0, add=430, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 431 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 35 TYR OH : rot 180:sc= 0.378 USER MOD Set 1.2: A 37 GLN : amide:sc= -3.8! C(o=-3.4!,f=-9.1!) USER MOD Set 2.1: A 28 LYS NZ :NH3+ -161:sc= 1.07 (180deg=0.38) USER MOD Set 2.2: A 29 ASN : amide:sc= -1.58 K(o=-0.5,f=-1.9) USER MOD Set 3.1: A 11 ASN :FLIP amide:sc= -4.64! C(o=-6.5!,f=-4.7!) USER MOD Set 3.2: A 64 HIS : +bothHN:sc= -0.0511 K(o=-4.7,f=-12!) USER MOD Single : A 1 VAL N :NH3+ -179:sc= 0.547 (180deg=0.513) USER MOD Single : A 5 TYR OH : rot 15:sc= -0.504 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= -0.217 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.043) USER MOD Single : A 27 THR OG1 : rot -118:sc= 0.855 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= -1.1 K(o=-1.1,f=-5.6!) USER MOD Single : A 49 TYR OH : rot 180:sc= -0.39 USER MOD Single : A 54 ASN : amide:sc= -2.66! C(o=-2.7!,f=-9.6!) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -1.608 -13.175 -5.797 1.00 0.00 N ATOM 2 CA VAL A 1 -0.863 -12.124 -5.042 1.00 0.00 C ATOM 3 C VAL A 1 -1.057 -10.852 -5.881 1.00 0.00 C ATOM 4 O VAL A 1 -1.369 -10.997 -7.048 1.00 0.00 O ATOM 5 CB VAL A 1 0.687 -12.420 -4.962 1.00 0.00 C ATOM 6 CG1 VAL A 1 0.983 -13.692 -4.200 1.00 0.00 C ATOM 7 CG2 VAL A 1 1.322 -12.518 -6.328 1.00 0.00 C ATOM 0 H1 VAL A 1 -1.545 -14.079 -5.287 1.00 0.00 H new ATOM 0 H2 VAL A 1 -2.606 -12.897 -5.886 1.00 0.00 H new ATOM 0 H3 VAL A 1 -1.193 -13.282 -6.744 1.00 0.00 H new ATOM 0 HA VAL A 1 -1.227 -12.059 -4.017 1.00 0.00 H new ATOM 0 HB VAL A 1 1.117 -11.572 -4.429 1.00 0.00 H new ATOM 0 HG11 VAL A 1 2.060 -13.856 -4.170 1.00 0.00 H new ATOM 0 HG12 VAL A 1 0.601 -13.604 -3.183 1.00 0.00 H new ATOM 0 HG13 VAL A 1 0.502 -14.534 -4.697 1.00 0.00 H new ATOM 0 HG21 VAL A 1 2.387 -12.722 -6.220 1.00 0.00 H new ATOM 0 HG22 VAL A 1 0.853 -13.325 -6.890 1.00 0.00 H new ATOM 0 HG23 VAL A 1 1.185 -11.577 -6.861 1.00 0.00 H new ATOM 19 N ARG A 2 -0.896 -9.667 -5.335 1.00 0.00 N ATOM 20 CA ARG A 2 -1.083 -8.433 -6.166 1.00 0.00 C ATOM 21 C ARG A 2 -0.054 -7.362 -5.832 1.00 0.00 C ATOM 22 O ARG A 2 0.687 -7.490 -4.884 1.00 0.00 O ATOM 23 CB ARG A 2 -2.500 -7.835 -5.954 1.00 0.00 C ATOM 24 CG ARG A 2 -2.789 -7.513 -4.448 1.00 0.00 C ATOM 25 CD ARG A 2 -3.326 -8.766 -3.713 1.00 0.00 C ATOM 26 NE ARG A 2 -4.425 -8.439 -2.730 1.00 0.00 N ATOM 27 CZ ARG A 2 -5.385 -9.283 -2.438 1.00 0.00 C ATOM 28 NH1 ARG A 2 -5.238 -10.532 -2.709 1.00 0.00 N ATOM 29 NH2 ARG A 2 -6.465 -8.860 -1.870 1.00 0.00 N ATOM 0 H ARG A 2 -0.646 -9.502 -4.360 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.955 -8.736 -7.205 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.600 -6.924 -6.544 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.247 -8.537 -6.323 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -1.877 -7.165 -3.964 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.516 -6.704 -4.377 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.701 -9.480 -4.447 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -2.505 -9.252 -3.186 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.420 -7.526 -2.275 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.378 -10.861 -3.149 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.981 -11.194 -2.484 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -6.571 -7.870 -1.649 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.212 -9.516 -1.643 1.00 0.00 H new ATOM 43 N ASP A 3 -0.059 -6.342 -6.626 1.00 0.00 N ATOM 44 CA ASP A 3 0.853 -5.190 -6.445 1.00 0.00 C ATOM 45 C ASP A 3 -0.283 -4.188 -6.273 1.00 0.00 C ATOM 46 O ASP A 3 -1.232 -4.186 -7.053 1.00 0.00 O ATOM 47 CB ASP A 3 1.683 -4.997 -7.714 1.00 0.00 C ATOM 48 CG ASP A 3 2.503 -6.272 -7.868 1.00 0.00 C ATOM 49 OD1 ASP A 3 1.954 -7.215 -8.417 1.00 0.00 O ATOM 50 OD2 ASP A 3 3.634 -6.254 -7.417 1.00 0.00 O ATOM 0 H ASP A 3 -0.684 -6.255 -7.427 1.00 0.00 H new ATOM 0 HA ASP A 3 1.614 -5.195 -5.664 1.00 0.00 H new ATOM 0 HB2 ASP A 3 1.042 -4.837 -8.581 1.00 0.00 H new ATOM 0 HB3 ASP A 3 2.329 -4.123 -7.630 1.00 0.00 H new ATOM 55 N ALA A 4 -0.146 -3.373 -5.258 1.00 0.00 N ATOM 56 CA ALA A 4 -1.205 -2.347 -4.947 1.00 0.00 C ATOM 57 C ALA A 4 -0.859 -1.466 -3.732 1.00 0.00 C ATOM 58 O ALA A 4 0.195 -1.601 -3.126 1.00 0.00 O ATOM 59 CB ALA A 4 -2.500 -3.070 -4.656 1.00 0.00 C ATOM 0 H ALA A 4 0.654 -3.369 -4.625 1.00 0.00 H new ATOM 0 HA ALA A 4 -1.284 -1.690 -5.814 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -3.279 -2.343 -4.428 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -2.793 -3.656 -5.527 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -2.362 -3.734 -3.802 1.00 0.00 H new ATOM 65 N TYR A 5 -1.796 -0.584 -3.404 1.00 0.00 N ATOM 66 CA TYR A 5 -1.631 0.342 -2.253 1.00 0.00 C ATOM 67 C TYR A 5 -2.267 -0.519 -1.169 1.00 0.00 C ATOM 68 O TYR A 5 -3.454 -0.789 -1.214 1.00 0.00 O ATOM 69 CB TYR A 5 -2.456 1.628 -2.466 1.00 0.00 C ATOM 70 CG TYR A 5 -1.699 2.716 -3.256 1.00 0.00 C ATOM 71 CD1 TYR A 5 -0.990 2.448 -4.410 1.00 0.00 C ATOM 72 CD2 TYR A 5 -1.723 4.013 -2.782 1.00 0.00 C ATOM 73 CE1 TYR A 5 -0.322 3.462 -5.063 1.00 0.00 C ATOM 74 CE2 TYR A 5 -1.056 5.022 -3.431 1.00 0.00 C ATOM 75 CZ TYR A 5 -0.354 4.744 -4.573 1.00 0.00 C ATOM 76 OH TYR A 5 0.334 5.744 -5.216 1.00 0.00 O ATOM 0 H TYR A 5 -2.678 -0.479 -3.905 1.00 0.00 H new ATOM 0 HA TYR A 5 -0.613 0.681 -2.061 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.375 1.378 -2.996 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.747 2.030 -1.495 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.959 1.442 -4.802 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.278 4.238 -1.883 1.00 0.00 H new ATOM 0 HE1 TYR A 5 0.230 3.246 -5.966 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -1.085 6.029 -3.043 1.00 0.00 H new ATOM 0 HH TYR A 5 0.589 5.441 -6.113 1.00 0.00 H new ATOM 86 N ILE A 6 -1.488 -0.909 -0.202 1.00 0.00 N ATOM 87 CA ILE A 6 -2.042 -1.770 0.892 1.00 0.00 C ATOM 88 C ILE A 6 -3.055 -1.052 1.784 1.00 0.00 C ATOM 89 O ILE A 6 -2.955 0.136 2.026 1.00 0.00 O ATOM 90 CB ILE A 6 -0.869 -2.281 1.742 1.00 0.00 C ATOM 91 CG1 ILE A 6 -1.334 -3.215 2.905 1.00 0.00 C ATOM 92 CG2 ILE A 6 -0.050 -1.136 2.301 1.00 0.00 C ATOM 93 CD1 ILE A 6 -0.937 -4.645 2.633 1.00 0.00 C ATOM 0 H ILE A 6 -0.499 -0.675 -0.116 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.585 -2.591 0.423 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.245 -2.870 1.070 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.892 -2.882 3.844 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.416 -3.149 3.021 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.771 -1.533 2.897 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.352 -0.541 1.480 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.683 -0.508 2.928 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.271 -5.278 3.455 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.400 -4.981 1.705 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.147 -4.710 2.541 1.00 0.00 H new ATOM 105 N ALA A 7 -3.997 -1.828 2.267 1.00 0.00 N ATOM 106 CA ALA A 7 -5.073 -1.275 3.153 1.00 0.00 C ATOM 107 C ALA A 7 -4.765 -1.415 4.655 1.00 0.00 C ATOM 108 O ALA A 7 -4.153 -2.365 5.092 1.00 0.00 O ATOM 109 CB ALA A 7 -6.379 -1.987 2.919 1.00 0.00 C ATOM 0 H ALA A 7 -4.067 -2.829 2.084 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.130 -0.218 2.893 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -7.144 -1.568 3.573 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.681 -1.860 1.879 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.258 -3.049 3.135 1.00 0.00 H new ATOM 115 N LYS A 8 -5.225 -0.449 5.401 1.00 0.00 N ATOM 116 CA LYS A 8 -5.027 -0.402 6.873 1.00 0.00 C ATOM 117 C LYS A 8 -6.263 -0.512 7.788 1.00 0.00 C ATOM 118 O LYS A 8 -6.358 -1.382 8.629 1.00 0.00 O ATOM 119 CB LYS A 8 -4.310 0.893 7.182 1.00 0.00 C ATOM 120 CG LYS A 8 -4.891 2.144 6.438 1.00 0.00 C ATOM 121 CD LYS A 8 -4.658 3.417 7.269 1.00 0.00 C ATOM 122 CE LYS A 8 -5.575 3.426 8.519 1.00 0.00 C ATOM 123 NZ LYS A 8 -5.241 4.578 9.408 1.00 0.00 N ATOM 0 H LYS A 8 -5.752 0.342 5.031 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.471 -1.311 7.105 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.353 1.071 8.256 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.258 0.784 6.919 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.417 2.247 5.462 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.958 2.007 6.261 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.614 3.471 7.577 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.857 4.298 6.659 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.619 3.488 8.211 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.460 2.491 9.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.865 4.567 10.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.251 4.502 9.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.374 5.468 8.887 1.00 0.00 H new ATOM 137 N ASN A 9 -7.168 0.409 7.579 1.00 0.00 N ATOM 138 CA ASN A 9 -8.427 0.462 8.387 1.00 0.00 C ATOM 139 C ASN A 9 -9.766 0.223 7.661 1.00 0.00 C ATOM 140 O ASN A 9 -10.326 -0.847 7.782 1.00 0.00 O ATOM 141 CB ASN A 9 -8.468 1.840 9.082 1.00 0.00 C ATOM 142 CG ASN A 9 -9.634 1.880 10.040 1.00 0.00 C ATOM 143 OD1 ASN A 9 -10.534 2.678 9.922 1.00 0.00 O ATOM 144 ND2 ASN A 9 -9.671 1.037 11.020 1.00 0.00 N ATOM 0 H ASN A 9 -7.088 1.139 6.871 1.00 0.00 H new ATOM 0 HA ASN A 9 -8.362 -0.388 9.066 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -7.536 2.018 9.618 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -8.565 2.632 8.340 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -10.451 1.053 11.677 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -8.920 0.356 11.136 1.00 0.00 H new ATOM 151 N TYR A 10 -10.254 1.199 6.926 1.00 0.00 N ATOM 152 CA TYR A 10 -11.556 1.074 6.186 1.00 0.00 C ATOM 153 C TYR A 10 -11.326 1.459 4.719 1.00 0.00 C ATOM 154 O TYR A 10 -11.871 2.401 4.170 1.00 0.00 O ATOM 155 CB TYR A 10 -12.591 2.012 6.899 1.00 0.00 C ATOM 156 CG TYR A 10 -13.500 1.161 7.817 1.00 0.00 C ATOM 157 CD1 TYR A 10 -12.983 0.541 8.932 1.00 0.00 C ATOM 158 CD2 TYR A 10 -14.842 0.999 7.537 1.00 0.00 C ATOM 159 CE1 TYR A 10 -13.782 -0.229 9.747 1.00 0.00 C ATOM 160 CE2 TYR A 10 -15.641 0.228 8.352 1.00 0.00 C ATOM 161 CZ TYR A 10 -15.115 -0.390 9.461 1.00 0.00 C ATOM 162 OH TYR A 10 -15.922 -1.153 10.278 1.00 0.00 O ATOM 0 H TYR A 10 -9.792 2.100 6.805 1.00 0.00 H new ATOM 0 HA TYR A 10 -11.945 0.056 6.196 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -12.070 2.770 7.484 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -13.193 2.539 6.159 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -11.936 0.660 9.171 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -15.270 1.481 6.671 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -13.358 -0.709 10.616 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -16.688 0.108 8.118 1.00 0.00 H new ATOM 0 HH TYR A 10 -16.836 -1.156 9.924 1.00 0.00 H new ATOM 172 N ASN A 11 -10.490 0.648 4.130 1.00 0.00 N ATOM 173 CA ASN A 11 -10.069 0.782 2.697 1.00 0.00 C ATOM 174 C ASN A 11 -9.141 1.983 2.492 1.00 0.00 C ATOM 175 O ASN A 11 -9.105 2.606 1.444 1.00 0.00 O ATOM 176 CB ASN A 11 -11.322 0.911 1.770 1.00 0.00 C ATOM 177 CG ASN A 11 -11.920 -0.475 1.497 1.00 0.00 C ATOM 178 OD1 ASN A 11 -13.022 -0.558 0.827 1.00 0.00 O flip ATOM 179 ND2 ASN A 11 -11.415 -1.508 1.872 1.00 0.00 N flip ATOM 0 H ASN A 11 -10.058 -0.144 4.607 1.00 0.00 H new ATOM 0 HA ASN A 11 -9.517 -0.120 2.431 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -12.068 1.551 2.241 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -11.041 1.386 0.830 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.545 -1.487 2.404 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.859 -2.401 1.656 1.00 0.00 H new ATOM 186 N CYS A 12 -8.386 2.249 3.523 1.00 0.00 N ATOM 187 CA CYS A 12 -7.412 3.378 3.501 1.00 0.00 C ATOM 188 C CYS A 12 -6.056 2.722 3.476 1.00 0.00 C ATOM 189 O CYS A 12 -5.949 1.544 3.748 1.00 0.00 O ATOM 190 CB CYS A 12 -7.555 4.251 4.743 1.00 0.00 C ATOM 191 SG CYS A 12 -8.640 5.682 4.535 1.00 0.00 S ATOM 0 H CYS A 12 -8.404 1.722 4.396 1.00 0.00 H new ATOM 0 HA CYS A 12 -7.574 4.032 2.644 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.936 3.638 5.560 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -6.567 4.601 5.041 1.00 0.00 H new ATOM 196 N VAL A 13 -5.077 3.526 3.179 1.00 0.00 N ATOM 197 CA VAL A 13 -3.653 3.098 3.067 1.00 0.00 C ATOM 198 C VAL A 13 -2.724 3.773 4.092 1.00 0.00 C ATOM 199 O VAL A 13 -3.199 4.289 5.083 1.00 0.00 O ATOM 200 CB VAL A 13 -3.297 3.411 1.589 1.00 0.00 C ATOM 201 CG1 VAL A 13 -4.104 2.564 0.641 1.00 0.00 C ATOM 202 CG2 VAL A 13 -3.446 4.865 1.214 1.00 0.00 C ATOM 0 H VAL A 13 -5.215 4.520 2.999 1.00 0.00 H new ATOM 0 HA VAL A 13 -3.514 2.044 3.307 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.239 3.167 1.498 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -3.831 2.807 -0.386 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -3.900 1.510 0.831 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -5.166 2.761 0.791 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.178 5.000 0.166 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -4.479 5.176 1.368 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.788 5.471 1.837 1.00 0.00 H new ATOM 212 N TYR A 14 -1.445 3.752 3.825 1.00 0.00 N ATOM 213 CA TYR A 14 -0.415 4.356 4.706 1.00 0.00 C ATOM 214 C TYR A 14 0.127 5.629 4.068 1.00 0.00 C ATOM 215 O TYR A 14 -0.239 5.960 2.963 1.00 0.00 O ATOM 216 CB TYR A 14 0.731 3.390 4.853 1.00 0.00 C ATOM 217 CG TYR A 14 0.359 2.246 5.804 1.00 0.00 C ATOM 218 CD1 TYR A 14 -0.560 1.282 5.435 1.00 0.00 C ATOM 219 CD2 TYR A 14 0.932 2.184 7.059 1.00 0.00 C ATOM 220 CE1 TYR A 14 -0.897 0.273 6.310 1.00 0.00 C ATOM 221 CE2 TYR A 14 0.590 1.176 7.930 1.00 0.00 C ATOM 222 CZ TYR A 14 -0.326 0.222 7.558 1.00 0.00 C ATOM 223 OH TYR A 14 -0.679 -0.780 8.429 1.00 0.00 O ATOM 0 H TYR A 14 -1.060 3.317 2.987 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.862 4.581 5.674 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.999 2.985 3.877 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.608 3.914 5.233 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.016 1.320 4.457 1.00 0.00 H new ATOM 0 HD2 TYR A 14 1.652 2.931 7.358 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.612 -0.480 6.014 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.043 1.134 8.910 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.184 -0.673 9.268 1.00 0.00 H new ATOM 233 N GLU A 15 0.980 6.308 4.775 1.00 0.00 N ATOM 234 CA GLU A 15 1.575 7.553 4.222 1.00 0.00 C ATOM 235 C GLU A 15 3.038 7.484 4.713 1.00 0.00 C ATOM 236 O GLU A 15 3.427 8.151 5.653 1.00 0.00 O ATOM 237 CB GLU A 15 0.802 8.790 4.784 1.00 0.00 C ATOM 238 CG GLU A 15 1.071 10.011 3.856 1.00 0.00 C ATOM 239 CD GLU A 15 0.173 11.206 4.212 1.00 0.00 C ATOM 240 OE1 GLU A 15 -1.005 10.959 4.428 1.00 0.00 O ATOM 241 OE2 GLU A 15 0.724 12.293 4.239 1.00 0.00 O ATOM 0 H GLU A 15 1.292 6.056 5.713 1.00 0.00 H new ATOM 0 HA GLU A 15 1.521 7.647 3.137 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.266 8.579 4.830 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.128 9.009 5.801 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.117 10.306 3.937 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.900 9.724 2.819 1.00 0.00 H new ATOM 248 N CYS A 16 3.834 6.655 4.087 1.00 0.00 N ATOM 249 CA CYS A 16 5.255 6.548 4.526 1.00 0.00 C ATOM 250 C CYS A 16 6.037 7.254 3.448 1.00 0.00 C ATOM 251 O CYS A 16 5.635 7.319 2.302 1.00 0.00 O ATOM 252 CB CYS A 16 5.689 5.055 4.629 1.00 0.00 C ATOM 253 SG CYS A 16 6.574 4.206 3.293 1.00 0.00 S ATOM 0 H CYS A 16 3.567 6.058 3.305 1.00 0.00 H new ATOM 0 HA CYS A 16 5.418 6.985 5.511 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.313 4.972 5.519 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.783 4.479 4.819 1.00 0.00 H new ATOM 258 N PHE A 17 7.152 7.776 3.872 1.00 0.00 N ATOM 259 CA PHE A 17 8.065 8.518 2.955 1.00 0.00 C ATOM 260 C PHE A 17 9.450 7.850 2.977 1.00 0.00 C ATOM 261 O PHE A 17 10.378 8.321 2.356 1.00 0.00 O ATOM 262 CB PHE A 17 8.083 9.963 3.472 1.00 0.00 C ATOM 263 CG PHE A 17 8.184 11.061 2.390 1.00 0.00 C ATOM 264 CD1 PHE A 17 9.304 11.230 1.594 1.00 0.00 C ATOM 265 CD2 PHE A 17 7.115 11.920 2.212 1.00 0.00 C ATOM 266 CE1 PHE A 17 9.347 12.242 0.651 1.00 0.00 C ATOM 267 CE2 PHE A 17 7.160 12.927 1.270 1.00 0.00 C ATOM 268 CZ PHE A 17 8.278 13.092 0.489 1.00 0.00 C ATOM 0 H PHE A 17 7.478 7.719 4.837 1.00 0.00 H new ATOM 0 HA PHE A 17 7.741 8.508 1.914 1.00 0.00 H new ATOM 0 HB2 PHE A 17 7.176 10.133 4.052 1.00 0.00 H new ATOM 0 HB3 PHE A 17 8.924 10.074 4.156 1.00 0.00 H new ATOM 0 HD1 PHE A 17 10.149 10.568 1.710 1.00 0.00 H new ATOM 0 HD2 PHE A 17 6.231 11.801 2.820 1.00 0.00 H new ATOM 0 HE1 PHE A 17 10.227 12.365 0.037 1.00 0.00 H new ATOM 0 HE2 PHE A 17 6.314 13.587 1.146 1.00 0.00 H new ATOM 0 HZ PHE A 17 8.317 13.882 -0.246 1.00 0.00 H new ATOM 278 N ARG A 18 9.573 6.755 3.685 1.00 0.00 N ATOM 279 CA ARG A 18 10.885 6.036 3.767 1.00 0.00 C ATOM 280 C ARG A 18 10.634 4.656 3.210 1.00 0.00 C ATOM 281 O ARG A 18 10.229 3.771 3.937 1.00 0.00 O ATOM 282 CB ARG A 18 11.382 5.878 5.222 1.00 0.00 C ATOM 283 CG ARG A 18 11.360 7.219 5.965 1.00 0.00 C ATOM 284 CD ARG A 18 12.330 8.260 5.292 1.00 0.00 C ATOM 285 NE ARG A 18 13.563 8.483 6.138 1.00 0.00 N ATOM 286 CZ ARG A 18 13.514 8.876 7.390 1.00 0.00 C ATOM 287 NH1 ARG A 18 12.388 9.350 7.842 1.00 0.00 N ATOM 288 NH2 ARG A 18 14.587 8.787 8.129 1.00 0.00 N ATOM 0 H ARG A 18 8.815 6.324 4.214 1.00 0.00 H new ATOM 0 HA ARG A 18 11.642 6.600 3.223 1.00 0.00 H new ATOM 0 HB2 ARG A 18 10.754 5.158 5.747 1.00 0.00 H new ATOM 0 HB3 ARG A 18 12.395 5.476 5.221 1.00 0.00 H new ATOM 0 HG2 ARG A 18 10.345 7.616 5.973 1.00 0.00 H new ATOM 0 HG3 ARG A 18 11.651 7.066 7.004 1.00 0.00 H new ATOM 0 HD2 ARG A 18 12.623 7.903 4.305 1.00 0.00 H new ATOM 0 HD3 ARG A 18 11.809 9.206 5.147 1.00 0.00 H new ATOM 0 HE ARG A 18 14.477 8.320 5.716 1.00 0.00 H new ATOM 0 HH11 ARG A 18 11.576 9.408 7.228 1.00 0.00 H new ATOM 0 HH12 ARG A 18 12.319 9.663 8.810 1.00 0.00 H new ATOM 0 HH21 ARG A 18 15.450 8.416 7.732 1.00 0.00 H new ATOM 0 HH22 ARG A 18 14.562 9.089 9.103 1.00 0.00 H new ATOM 302 N ASP A 19 10.868 4.542 1.933 1.00 0.00 N ATOM 303 CA ASP A 19 10.690 3.256 1.186 1.00 0.00 C ATOM 304 C ASP A 19 10.922 2.055 2.100 1.00 0.00 C ATOM 305 O ASP A 19 10.203 1.074 2.116 1.00 0.00 O ATOM 306 CB ASP A 19 11.668 3.284 0.008 1.00 0.00 C ATOM 307 CG ASP A 19 11.119 2.437 -1.131 1.00 0.00 C ATOM 308 OD1 ASP A 19 9.944 2.609 -1.380 1.00 0.00 O ATOM 309 OD2 ASP A 19 11.878 1.680 -1.703 1.00 0.00 O ATOM 0 H ASP A 19 11.188 5.316 1.351 1.00 0.00 H new ATOM 0 HA ASP A 19 9.669 3.155 0.818 1.00 0.00 H new ATOM 0 HB2 ASP A 19 11.819 4.310 -0.328 1.00 0.00 H new ATOM 0 HB3 ASP A 19 12.641 2.905 0.321 1.00 0.00 H new ATOM 314 N SER A 20 11.971 2.198 2.863 1.00 0.00 N ATOM 315 CA SER A 20 12.400 1.162 3.847 1.00 0.00 C ATOM 316 C SER A 20 11.179 0.634 4.619 1.00 0.00 C ATOM 317 O SER A 20 10.843 -0.534 4.610 1.00 0.00 O ATOM 318 CB SER A 20 13.464 1.818 4.829 1.00 0.00 C ATOM 319 OG SER A 20 13.071 3.173 5.108 1.00 0.00 O ATOM 0 H SER A 20 12.571 3.023 2.843 1.00 0.00 H new ATOM 0 HA SER A 20 12.857 0.314 3.336 1.00 0.00 H new ATOM 0 HB2 SER A 20 13.525 1.246 5.755 1.00 0.00 H new ATOM 0 HB3 SER A 20 14.456 1.799 4.377 1.00 0.00 H new ATOM 0 HG SER A 20 13.722 3.584 5.715 1.00 0.00 H new ATOM 325 N TYR A 21 10.559 1.577 5.265 1.00 0.00 N ATOM 326 CA TYR A 21 9.340 1.327 6.094 1.00 0.00 C ATOM 327 C TYR A 21 8.433 0.385 5.347 1.00 0.00 C ATOM 328 O TYR A 21 7.932 -0.572 5.895 1.00 0.00 O ATOM 329 CB TYR A 21 8.600 2.643 6.340 1.00 0.00 C ATOM 330 CG TYR A 21 7.446 2.477 7.342 1.00 0.00 C ATOM 331 CD1 TYR A 21 7.712 2.478 8.694 1.00 0.00 C ATOM 332 CD2 TYR A 21 6.139 2.341 6.913 1.00 0.00 C ATOM 333 CE1 TYR A 21 6.696 2.348 9.607 1.00 0.00 C ATOM 334 CE2 TYR A 21 5.118 2.209 7.830 1.00 0.00 C ATOM 335 CZ TYR A 21 5.395 2.216 9.178 1.00 0.00 C ATOM 336 OH TYR A 21 4.364 2.102 10.089 1.00 0.00 O ATOM 0 H TYR A 21 10.857 2.553 5.254 1.00 0.00 H new ATOM 0 HA TYR A 21 9.631 0.894 7.051 1.00 0.00 H new ATOM 0 HB2 TYR A 21 9.301 3.388 6.715 1.00 0.00 H new ATOM 0 HB3 TYR A 21 8.208 3.021 5.395 1.00 0.00 H new ATOM 0 HD1 TYR A 21 8.730 2.582 9.038 1.00 0.00 H new ATOM 0 HD2 TYR A 21 5.917 2.338 5.856 1.00 0.00 H new ATOM 0 HE1 TYR A 21 6.918 2.349 10.664 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.099 2.100 7.490 1.00 0.00 H new ATOM 0 HH TYR A 21 3.513 2.018 9.611 1.00 0.00 H new ATOM 346 N CYS A 22 8.265 0.685 4.089 1.00 0.00 N ATOM 347 CA CYS A 22 7.373 -0.193 3.292 1.00 0.00 C ATOM 348 C CYS A 22 8.011 -1.561 3.169 1.00 0.00 C ATOM 349 O CYS A 22 7.354 -2.553 3.410 1.00 0.00 O ATOM 350 CB CYS A 22 7.149 0.339 1.899 1.00 0.00 C ATOM 351 SG CYS A 22 5.487 -0.117 1.376 1.00 0.00 S ATOM 0 H CYS A 22 8.690 1.470 3.595 1.00 0.00 H new ATOM 0 HA CYS A 22 6.413 -0.238 3.806 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.268 1.422 1.883 1.00 0.00 H new ATOM 0 HB3 CYS A 22 7.889 -0.073 1.212 1.00 0.00 H new ATOM 356 N ASN A 23 9.258 -1.568 2.779 1.00 0.00 N ATOM 357 CA ASN A 23 10.022 -2.853 2.626 1.00 0.00 C ATOM 358 C ASN A 23 9.726 -3.734 3.842 1.00 0.00 C ATOM 359 O ASN A 23 9.636 -4.934 3.727 1.00 0.00 O ATOM 360 CB ASN A 23 11.549 -2.591 2.546 1.00 0.00 C ATOM 361 CG ASN A 23 12.259 -3.932 2.420 1.00 0.00 C ATOM 362 OD1 ASN A 23 12.702 -4.529 3.371 1.00 0.00 O ATOM 363 ND2 ASN A 23 12.388 -4.449 1.250 1.00 0.00 N ATOM 0 H ASN A 23 9.792 -0.728 2.555 1.00 0.00 H new ATOM 0 HA ASN A 23 9.713 -3.343 1.703 1.00 0.00 H new ATOM 0 HB2 ASN A 23 11.781 -1.957 1.690 1.00 0.00 H new ATOM 0 HB3 ASN A 23 11.891 -2.063 3.436 1.00 0.00 H new ATOM 0 HD21 ASN A 23 12.858 -5.348 1.138 1.00 0.00 H new ATOM 0 HD22 ASN A 23 12.021 -3.961 0.433 1.00 0.00 H new ATOM 370 N ASP A 24 9.594 -3.128 4.991 1.00 0.00 N ATOM 371 CA ASP A 24 9.292 -3.871 6.238 1.00 0.00 C ATOM 372 C ASP A 24 7.769 -4.163 6.280 1.00 0.00 C ATOM 373 O ASP A 24 7.298 -5.274 6.409 1.00 0.00 O ATOM 374 CB ASP A 24 9.732 -2.982 7.410 1.00 0.00 C ATOM 375 CG ASP A 24 10.906 -3.633 8.143 1.00 0.00 C ATOM 376 OD1 ASP A 24 10.665 -4.679 8.715 1.00 0.00 O ATOM 377 OD2 ASP A 24 11.979 -3.055 8.089 1.00 0.00 O ATOM 0 H ASP A 24 9.687 -2.120 5.115 1.00 0.00 H new ATOM 0 HA ASP A 24 9.817 -4.824 6.292 1.00 0.00 H new ATOM 0 HB2 ASP A 24 10.022 -1.998 7.043 1.00 0.00 H new ATOM 0 HB3 ASP A 24 8.900 -2.833 8.098 1.00 0.00 H new ATOM 382 N LEU A 25 7.003 -3.123 6.166 1.00 0.00 N ATOM 383 CA LEU A 25 5.501 -3.206 6.184 1.00 0.00 C ATOM 384 C LEU A 25 4.848 -4.271 5.298 1.00 0.00 C ATOM 385 O LEU A 25 4.078 -5.110 5.724 1.00 0.00 O ATOM 386 CB LEU A 25 4.954 -1.836 5.765 1.00 0.00 C ATOM 387 CG LEU A 25 3.396 -1.773 5.709 1.00 0.00 C ATOM 388 CD1 LEU A 25 2.839 -1.720 7.109 1.00 0.00 C ATOM 389 CD2 LEU A 25 2.940 -0.526 4.993 1.00 0.00 C ATOM 0 H LEU A 25 7.361 -2.174 6.056 1.00 0.00 H new ATOM 0 HA LEU A 25 5.247 -3.504 7.201 1.00 0.00 H new ATOM 0 HB2 LEU A 25 5.314 -1.081 6.464 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.355 -1.579 4.784 1.00 0.00 H new ATOM 0 HG LEU A 25 3.044 -2.659 5.181 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.751 -1.676 7.066 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.145 -2.612 7.656 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.218 -0.834 7.618 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.851 -0.501 4.964 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.310 0.353 5.521 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.330 -0.528 3.975 1.00 0.00 H new ATOM 401 N CYS A 26 5.177 -4.199 4.051 1.00 0.00 N ATOM 402 CA CYS A 26 4.609 -5.151 3.051 1.00 0.00 C ATOM 403 C CYS A 26 5.003 -6.588 3.319 1.00 0.00 C ATOM 404 O CYS A 26 4.193 -7.499 3.425 1.00 0.00 O ATOM 405 CB CYS A 26 5.104 -4.668 1.694 1.00 0.00 C ATOM 406 SG CYS A 26 4.550 -3.028 1.188 1.00 0.00 S ATOM 0 H CYS A 26 5.826 -3.512 3.666 1.00 0.00 H new ATOM 0 HA CYS A 26 3.520 -5.157 3.101 1.00 0.00 H new ATOM 0 HB2 CYS A 26 6.194 -4.675 1.704 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.788 -5.386 0.937 1.00 0.00 H new ATOM 411 N THR A 27 6.283 -6.756 3.449 1.00 0.00 N ATOM 412 CA THR A 27 6.833 -8.103 3.709 1.00 0.00 C ATOM 413 C THR A 27 6.160 -8.582 4.992 1.00 0.00 C ATOM 414 O THR A 27 5.808 -9.740 5.096 1.00 0.00 O ATOM 415 CB THR A 27 8.337 -7.927 3.795 1.00 0.00 C ATOM 416 OG1 THR A 27 8.528 -7.021 4.872 1.00 0.00 O ATOM 417 CG2 THR A 27 8.830 -7.267 2.520 1.00 0.00 C ATOM 0 H THR A 27 6.976 -6.010 3.385 1.00 0.00 H new ATOM 0 HA THR A 27 6.644 -8.858 2.946 1.00 0.00 H new ATOM 0 HB THR A 27 8.863 -8.872 3.932 1.00 0.00 H new ATOM 0 HG1 THR A 27 8.958 -6.205 4.541 1.00 0.00 H new ATOM 0 HG21 THR A 27 9.911 -7.136 2.572 1.00 0.00 H new ATOM 0 HG22 THR A 27 8.582 -7.896 1.665 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.352 -6.294 2.406 1.00 0.00 H new ATOM 425 N LYS A 28 5.990 -7.713 5.953 1.00 0.00 N ATOM 426 CA LYS A 28 5.318 -8.116 7.230 1.00 0.00 C ATOM 427 C LYS A 28 3.942 -8.788 6.986 1.00 0.00 C ATOM 428 O LYS A 28 3.403 -9.422 7.875 1.00 0.00 O ATOM 429 CB LYS A 28 5.160 -6.874 8.117 1.00 0.00 C ATOM 430 CG LYS A 28 4.612 -7.253 9.533 1.00 0.00 C ATOM 431 CD LYS A 28 3.071 -6.979 9.633 1.00 0.00 C ATOM 432 CE LYS A 28 2.314 -8.194 10.240 1.00 0.00 C ATOM 433 NZ LYS A 28 1.452 -8.817 9.184 1.00 0.00 N ATOM 0 H LYS A 28 6.287 -6.738 5.911 1.00 0.00 H new ATOM 0 HA LYS A 28 5.942 -8.859 7.727 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.122 -6.373 8.219 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.482 -6.167 7.639 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.811 -8.306 9.734 1.00 0.00 H new ATOM 0 HG3 LYS A 28 5.137 -6.678 10.296 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.897 -6.096 10.248 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.674 -6.760 8.642 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.025 -8.926 10.624 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.702 -7.872 11.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 0.719 -9.402 9.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 1.000 -8.070 8.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.038 -9.412 8.564 1.00 0.00 H new ATOM 447 N ASN A 29 3.372 -8.650 5.815 1.00 0.00 N ATOM 448 CA ASN A 29 2.041 -9.308 5.563 1.00 0.00 C ATOM 449 C ASN A 29 2.194 -10.497 4.610 1.00 0.00 C ATOM 450 O ASN A 29 1.252 -11.211 4.306 1.00 0.00 O ATOM 451 CB ASN A 29 1.059 -8.308 4.944 1.00 0.00 C ATOM 452 CG ASN A 29 -0.109 -8.389 5.913 1.00 0.00 C ATOM 453 OD1 ASN A 29 -0.092 -7.741 6.944 1.00 0.00 O ATOM 454 ND2 ASN A 29 -1.109 -9.181 5.644 1.00 0.00 N ATOM 0 H ASN A 29 3.757 -8.122 5.032 1.00 0.00 H new ATOM 0 HA ASN A 29 1.658 -9.658 6.522 1.00 0.00 H new ATOM 0 HB2 ASN A 29 1.477 -7.303 4.889 1.00 0.00 H new ATOM 0 HB3 ASN A 29 0.772 -8.589 3.931 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -1.886 -9.262 6.300 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -1.114 -9.720 4.778 1.00 0.00 H new ATOM 461 N GLY A 30 3.416 -10.629 4.184 1.00 0.00 N ATOM 462 CA GLY A 30 3.844 -11.699 3.253 1.00 0.00 C ATOM 463 C GLY A 30 4.057 -11.145 1.856 1.00 0.00 C ATOM 464 O GLY A 30 4.047 -11.914 0.919 1.00 0.00 O ATOM 0 H GLY A 30 4.172 -10.003 4.461 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.767 -12.153 3.614 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.091 -12.486 3.226 1.00 0.00 H new ATOM 468 N ALA A 31 4.236 -9.856 1.718 1.00 0.00 N ATOM 469 CA ALA A 31 4.454 -9.302 0.344 1.00 0.00 C ATOM 470 C ALA A 31 5.825 -9.805 -0.082 1.00 0.00 C ATOM 471 O ALA A 31 6.595 -10.237 0.756 1.00 0.00 O ATOM 472 CB ALA A 31 4.515 -7.796 0.355 1.00 0.00 C ATOM 0 H ALA A 31 4.241 -9.175 2.477 1.00 0.00 H new ATOM 0 HA ALA A 31 3.641 -9.607 -0.315 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.674 -7.431 -0.660 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.577 -7.397 0.741 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.338 -7.470 0.991 1.00 0.00 H new ATOM 478 N SER A 32 6.103 -9.716 -1.349 1.00 0.00 N ATOM 479 CA SER A 32 7.436 -10.201 -1.802 1.00 0.00 C ATOM 480 C SER A 32 8.341 -8.958 -1.700 1.00 0.00 C ATOM 481 O SER A 32 9.491 -9.081 -1.330 1.00 0.00 O ATOM 482 CB SER A 32 7.293 -10.743 -3.238 1.00 0.00 C ATOM 483 OG SER A 32 8.141 -11.882 -3.280 1.00 0.00 O ATOM 0 H SER A 32 5.489 -9.341 -2.072 1.00 0.00 H new ATOM 0 HA SER A 32 7.855 -11.018 -1.215 1.00 0.00 H new ATOM 0 HB2 SER A 32 6.260 -11.010 -3.459 1.00 0.00 H new ATOM 0 HB3 SER A 32 7.594 -9.998 -3.974 1.00 0.00 H new ATOM 0 HG SER A 32 8.101 -12.287 -4.172 1.00 0.00 H new ATOM 489 N SER A 33 7.818 -7.802 -2.029 1.00 0.00 N ATOM 490 CA SER A 33 8.639 -6.543 -1.939 1.00 0.00 C ATOM 491 C SER A 33 7.752 -5.434 -1.370 1.00 0.00 C ATOM 492 O SER A 33 6.539 -5.561 -1.429 1.00 0.00 O ATOM 493 CB SER A 33 9.144 -6.135 -3.338 1.00 0.00 C ATOM 494 OG SER A 33 10.520 -6.499 -3.328 1.00 0.00 O ATOM 0 H SER A 33 6.861 -7.671 -2.356 1.00 0.00 H new ATOM 0 HA SER A 33 9.503 -6.709 -1.295 1.00 0.00 H new ATOM 0 HB2 SER A 33 8.599 -6.655 -4.126 1.00 0.00 H new ATOM 0 HB3 SER A 33 9.015 -5.067 -3.513 1.00 0.00 H new ATOM 0 HG SER A 33 10.924 -6.273 -4.192 1.00 0.00 H new ATOM 500 N GLY A 34 8.348 -4.395 -0.846 1.00 0.00 N ATOM 501 CA GLY A 34 7.574 -3.251 -0.275 1.00 0.00 C ATOM 502 C GLY A 34 8.272 -1.975 -0.722 1.00 0.00 C ATOM 503 O GLY A 34 9.487 -1.967 -0.736 1.00 0.00 O ATOM 0 H GLY A 34 9.361 -4.289 -0.788 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.542 -3.270 -0.626 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.541 -3.312 0.813 1.00 0.00 H new ATOM 507 N TYR A 35 7.526 -0.964 -1.087 1.00 0.00 N ATOM 508 CA TYR A 35 8.090 0.348 -1.532 1.00 0.00 C ATOM 509 C TYR A 35 6.943 1.316 -1.252 1.00 0.00 C ATOM 510 O TYR A 35 5.821 0.866 -1.159 1.00 0.00 O ATOM 511 CB TYR A 35 8.396 0.177 -3.011 1.00 0.00 C ATOM 512 CG TYR A 35 8.698 1.420 -3.853 1.00 0.00 C ATOM 513 CD1 TYR A 35 7.694 2.314 -4.089 1.00 0.00 C ATOM 514 CD2 TYR A 35 9.938 1.653 -4.415 1.00 0.00 C ATOM 515 CE1 TYR A 35 7.903 3.416 -4.863 1.00 0.00 C ATOM 516 CE2 TYR A 35 10.150 2.765 -5.208 1.00 0.00 C ATOM 517 CZ TYR A 35 9.116 3.658 -5.437 1.00 0.00 C ATOM 518 OH TYR A 35 9.264 4.784 -6.237 1.00 0.00 O ATOM 0 H TYR A 35 6.507 -0.996 -1.095 1.00 0.00 H new ATOM 0 HA TYR A 35 9.002 0.698 -1.048 1.00 0.00 H new ATOM 0 HB2 TYR A 35 9.251 -0.494 -3.095 1.00 0.00 H new ATOM 0 HB3 TYR A 35 7.546 -0.331 -3.467 1.00 0.00 H new ATOM 0 HD1 TYR A 35 6.719 2.146 -3.656 1.00 0.00 H new ATOM 0 HD2 TYR A 35 10.748 0.962 -4.234 1.00 0.00 H new ATOM 0 HE1 TYR A 35 7.092 4.111 -5.025 1.00 0.00 H new ATOM 0 HE2 TYR A 35 11.121 2.938 -5.649 1.00 0.00 H new ATOM 0 HH TYR A 35 10.182 4.826 -6.576 1.00 0.00 H new ATOM 528 N CYS A 36 7.165 2.589 -1.130 1.00 0.00 N ATOM 529 CA CYS A 36 5.982 3.487 -0.861 1.00 0.00 C ATOM 530 C CYS A 36 5.780 4.221 -2.174 1.00 0.00 C ATOM 531 O CYS A 36 6.743 4.770 -2.664 1.00 0.00 O ATOM 532 CB CYS A 36 6.280 4.499 0.255 1.00 0.00 C ATOM 533 SG CYS A 36 5.288 4.224 1.740 1.00 0.00 S ATOM 0 H CYS A 36 8.073 3.048 -1.199 1.00 0.00 H new ATOM 0 HA CYS A 36 5.110 2.921 -0.534 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.337 4.444 0.515 1.00 0.00 H new ATOM 0 HB3 CYS A 36 6.096 5.507 -0.117 1.00 0.00 H new ATOM 538 N GLN A 37 4.586 4.234 -2.715 1.00 0.00 N ATOM 539 CA GLN A 37 4.362 4.934 -4.004 1.00 0.00 C ATOM 540 C GLN A 37 3.235 5.982 -3.959 1.00 0.00 C ATOM 541 O GLN A 37 2.315 5.936 -3.160 1.00 0.00 O ATOM 542 CB GLN A 37 4.059 3.839 -5.058 1.00 0.00 C ATOM 543 CG GLN A 37 4.187 4.289 -6.530 1.00 0.00 C ATOM 544 CD GLN A 37 5.549 4.967 -6.670 1.00 0.00 C ATOM 545 OE1 GLN A 37 5.690 6.111 -6.294 1.00 0.00 O ATOM 546 NE2 GLN A 37 6.573 4.342 -7.165 1.00 0.00 N ATOM 0 H GLN A 37 3.761 3.788 -2.314 1.00 0.00 H new ATOM 0 HA GLN A 37 5.255 5.506 -4.255 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.735 3.000 -4.891 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.046 3.470 -4.894 1.00 0.00 H new ATOM 0 HG2 GLN A 37 4.110 3.435 -7.203 1.00 0.00 H new ATOM 0 HG3 GLN A 37 3.384 4.977 -6.795 1.00 0.00 H new ATOM 0 HE21 GLN A 37 6.476 3.379 -7.487 1.00 0.00 H new ATOM 0 HE22 GLN A 37 7.475 4.814 -7.232 1.00 0.00 H new ATOM 555 N TRP A 38 3.301 6.913 -4.868 1.00 0.00 N ATOM 556 CA TRP A 38 2.271 7.997 -4.943 1.00 0.00 C ATOM 557 C TRP A 38 1.727 8.069 -6.365 1.00 0.00 C ATOM 558 O TRP A 38 2.464 7.868 -7.312 1.00 0.00 O ATOM 559 CB TRP A 38 2.922 9.347 -4.520 1.00 0.00 C ATOM 560 CG TRP A 38 4.394 9.423 -4.883 1.00 0.00 C ATOM 561 CD1 TRP A 38 4.964 9.055 -6.064 1.00 0.00 C ATOM 562 CD2 TRP A 38 5.375 9.882 -4.050 1.00 0.00 C ATOM 563 NE1 TRP A 38 6.238 9.302 -5.888 1.00 0.00 N ATOM 564 CE2 TRP A 38 6.591 9.794 -4.721 1.00 0.00 C ATOM 565 CE3 TRP A 38 5.336 10.368 -2.748 1.00 0.00 C ATOM 566 CZ2 TRP A 38 7.776 10.206 -4.099 1.00 0.00 C ATOM 567 CZ3 TRP A 38 6.515 10.781 -2.120 1.00 0.00 C ATOM 568 CH2 TRP A 38 7.734 10.695 -2.790 1.00 0.00 C ATOM 0 H TRP A 38 4.034 6.973 -5.575 1.00 0.00 H new ATOM 0 HA TRP A 38 1.442 7.787 -4.267 1.00 0.00 H new ATOM 0 HB2 TRP A 38 2.390 10.169 -5.000 1.00 0.00 H new ATOM 0 HB3 TRP A 38 2.809 9.479 -3.444 1.00 0.00 H new ATOM 0 HD1 TRP A 38 4.479 8.653 -6.941 1.00 0.00 H new ATOM 0 HE1 TRP A 38 6.924 9.121 -6.621 1.00 0.00 H new ATOM 0 HE3 TRP A 38 4.395 10.427 -2.222 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 8.716 10.146 -4.627 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 6.481 11.168 -1.112 1.00 0.00 H new ATOM 0 HH2 TRP A 38 8.644 11.006 -2.299 1.00 0.00 H new ATOM 579 N ALA A 39 0.444 8.339 -6.454 1.00 0.00 N ATOM 580 CA ALA A 39 -0.244 8.439 -7.770 1.00 0.00 C ATOM 581 C ALA A 39 -1.244 9.585 -7.924 1.00 0.00 C ATOM 582 O ALA A 39 -1.259 10.302 -8.908 1.00 0.00 O ATOM 583 CB ALA A 39 -0.974 7.146 -8.029 1.00 0.00 C ATOM 0 H ALA A 39 -0.162 8.496 -5.649 1.00 0.00 H new ATOM 0 HA ALA A 39 0.550 8.645 -8.488 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -1.484 7.203 -8.991 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.260 6.322 -8.045 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -1.706 6.977 -7.239 1.00 0.00 H new ATOM 646 N ASN A 44 -1.019 8.894 -1.852 1.00 0.00 N ATOM 647 CA ASN A 44 0.319 8.228 -1.687 1.00 0.00 C ATOM 648 C ASN A 44 0.104 7.192 -0.616 1.00 0.00 C ATOM 649 O ASN A 44 -0.748 7.393 0.228 1.00 0.00 O ATOM 650 CB ASN A 44 1.420 9.171 -1.147 1.00 0.00 C ATOM 651 CG ASN A 44 2.714 8.382 -0.784 1.00 0.00 C ATOM 652 OD1 ASN A 44 3.537 8.126 -1.636 1.00 0.00 O ATOM 653 ND2 ASN A 44 2.924 7.981 0.444 1.00 0.00 N ATOM 0 HA ASN A 44 0.647 7.856 -2.658 1.00 0.00 H new ATOM 0 HB2 ASN A 44 1.652 9.929 -1.895 1.00 0.00 H new ATOM 0 HB3 ASN A 44 1.052 9.696 -0.265 1.00 0.00 H new ATOM 0 HD21 ASN A 44 3.771 7.461 0.673 1.00 0.00 H new ATOM 0 HD22 ASN A 44 2.241 8.189 1.172 1.00 0.00 H new ATOM 660 N ALA A 45 0.872 6.149 -0.700 1.00 0.00 N ATOM 661 CA ALA A 45 0.801 5.039 0.278 1.00 0.00 C ATOM 662 C ALA A 45 1.861 4.027 0.012 1.00 0.00 C ATOM 663 O ALA A 45 2.729 4.189 -0.813 1.00 0.00 O ATOM 664 CB ALA A 45 -0.522 4.334 0.192 1.00 0.00 C ATOM 0 H ALA A 45 1.570 6.017 -1.432 1.00 0.00 H new ATOM 0 HA ALA A 45 0.935 5.479 1.266 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.550 3.523 0.920 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.325 5.040 0.404 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -0.653 3.927 -0.811 1.00 0.00 H new ATOM 670 N CYS A 46 1.743 2.958 0.739 1.00 0.00 N ATOM 671 CA CYS A 46 2.727 1.891 0.564 1.00 0.00 C ATOM 672 C CYS A 46 2.225 1.032 -0.584 1.00 0.00 C ATOM 673 O CYS A 46 1.090 0.594 -0.642 1.00 0.00 O ATOM 674 CB CYS A 46 2.831 1.076 1.805 1.00 0.00 C ATOM 675 SG CYS A 46 4.427 1.039 2.641 1.00 0.00 S ATOM 0 H CYS A 46 1.016 2.787 1.434 1.00 0.00 H new ATOM 0 HA CYS A 46 3.717 2.297 0.354 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.088 1.444 2.513 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.556 0.050 1.559 1.00 0.00 H new ATOM 680 N TRP A 47 3.178 0.828 -1.433 1.00 0.00 N ATOM 681 CA TRP A 47 3.032 0.045 -2.675 1.00 0.00 C ATOM 682 C TRP A 47 3.751 -1.251 -2.380 1.00 0.00 C ATOM 683 O TRP A 47 4.966 -1.363 -2.315 1.00 0.00 O ATOM 684 CB TRP A 47 3.690 0.826 -3.811 1.00 0.00 C ATOM 685 CG TRP A 47 3.716 0.025 -5.097 1.00 0.00 C ATOM 686 CD1 TRP A 47 4.719 -0.802 -5.483 1.00 0.00 C ATOM 687 CD2 TRP A 47 2.745 0.007 -6.039 1.00 0.00 C ATOM 688 NE1 TRP A 47 4.312 -1.285 -6.637 1.00 0.00 N ATOM 689 CE2 TRP A 47 3.139 -0.854 -7.055 1.00 0.00 C ATOM 690 CE3 TRP A 47 1.542 0.685 -6.100 1.00 0.00 C ATOM 691 CZ2 TRP A 47 2.300 -1.040 -8.156 1.00 0.00 C ATOM 692 CZ3 TRP A 47 0.702 0.499 -7.197 1.00 0.00 C ATOM 693 CH2 TRP A 47 1.081 -0.359 -8.228 1.00 0.00 C ATOM 0 H TRP A 47 4.118 1.201 -1.303 1.00 0.00 H new ATOM 0 HA TRP A 47 2.001 -0.144 -2.976 1.00 0.00 H new ATOM 0 HB2 TRP A 47 3.149 1.758 -3.973 1.00 0.00 H new ATOM 0 HB3 TRP A 47 4.708 1.093 -3.528 1.00 0.00 H new ATOM 0 HD1 TRP A 47 5.641 -1.015 -4.962 1.00 0.00 H new ATOM 0 HE1 TRP A 47 4.869 -1.950 -7.174 1.00 0.00 H new ATOM 0 HE3 TRP A 47 1.255 1.355 -5.303 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 2.593 -1.709 -8.951 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -0.243 1.020 -7.248 1.00 0.00 H new ATOM 0 HH2 TRP A 47 0.434 -0.498 -9.081 1.00 0.00 H new ATOM 704 N CYS A 48 2.916 -2.225 -2.209 1.00 0.00 N ATOM 705 CA CYS A 48 3.495 -3.540 -1.907 1.00 0.00 C ATOM 706 C CYS A 48 3.446 -4.306 -3.202 1.00 0.00 C ATOM 707 O CYS A 48 2.621 -4.028 -4.057 1.00 0.00 O ATOM 708 CB CYS A 48 2.662 -4.166 -0.820 1.00 0.00 C ATOM 709 SG CYS A 48 2.598 -3.266 0.743 1.00 0.00 S ATOM 0 H CYS A 48 1.899 -2.171 -2.263 1.00 0.00 H new ATOM 0 HA CYS A 48 4.523 -3.510 -1.546 1.00 0.00 H new ATOM 0 HB2 CYS A 48 1.644 -4.283 -1.191 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.047 -5.167 -0.625 1.00 0.00 H new ATOM 714 N TYR A 49 4.347 -5.250 -3.264 1.00 0.00 N ATOM 715 CA TYR A 49 4.462 -6.105 -4.463 1.00 0.00 C ATOM 716 C TYR A 49 4.149 -7.526 -4.064 1.00 0.00 C ATOM 717 O TYR A 49 4.663 -8.017 -3.072 1.00 0.00 O ATOM 718 CB TYR A 49 5.891 -6.103 -5.023 1.00 0.00 C ATOM 719 CG TYR A 49 6.515 -4.705 -5.222 1.00 0.00 C ATOM 720 CD1 TYR A 49 6.836 -3.923 -4.139 1.00 0.00 C ATOM 721 CD2 TYR A 49 6.787 -4.214 -6.480 1.00 0.00 C ATOM 722 CE1 TYR A 49 7.412 -2.695 -4.274 1.00 0.00 C ATOM 723 CE2 TYR A 49 7.371 -2.969 -6.626 1.00 0.00 C ATOM 724 CZ TYR A 49 7.690 -2.205 -5.523 1.00 0.00 C ATOM 725 OH TYR A 49 8.261 -0.962 -5.734 1.00 0.00 O ATOM 0 H TYR A 49 5.013 -5.461 -2.521 1.00 0.00 H new ATOM 0 HA TYR A 49 3.776 -5.721 -5.218 1.00 0.00 H new ATOM 0 HB2 TYR A 49 6.529 -6.676 -4.350 1.00 0.00 H new ATOM 0 HB3 TYR A 49 5.890 -6.623 -5.981 1.00 0.00 H new ATOM 0 HD1 TYR A 49 6.625 -4.294 -3.147 1.00 0.00 H new ATOM 0 HD2 TYR A 49 6.544 -4.802 -7.353 1.00 0.00 H new ATOM 0 HE1 TYR A 49 7.649 -2.109 -3.398 1.00 0.00 H new ATOM 0 HE2 TYR A 49 7.580 -2.590 -7.616 1.00 0.00 H new ATOM 0 HH TYR A 49 8.373 -0.812 -6.696 1.00 0.00 H new ATOM 735 N ALA A 50 3.328 -8.143 -4.871 1.00 0.00 N ATOM 736 CA ALA A 50 2.909 -9.553 -4.635 1.00 0.00 C ATOM 737 C ALA A 50 2.533 -9.728 -3.164 1.00 0.00 C ATOM 738 O ALA A 50 3.038 -10.557 -2.433 1.00 0.00 O ATOM 739 CB ALA A 50 4.055 -10.467 -5.003 1.00 0.00 C ATOM 0 H ALA A 50 2.921 -7.717 -5.704 1.00 0.00 H new ATOM 0 HA ALA A 50 2.042 -9.801 -5.247 1.00 0.00 H new ATOM 0 HB1 ALA A 50 3.762 -11.503 -4.835 1.00 0.00 H new ATOM 0 HB2 ALA A 50 4.309 -10.327 -6.054 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.922 -10.230 -4.386 1.00 0.00 H new ATOM 745 N LEU A 51 1.610 -8.892 -2.802 1.00 0.00 N ATOM 746 CA LEU A 51 1.036 -8.834 -1.455 1.00 0.00 C ATOM 747 C LEU A 51 0.170 -10.105 -1.680 1.00 0.00 C ATOM 748 O LEU A 51 -0.568 -10.080 -2.645 1.00 0.00 O ATOM 749 CB LEU A 51 0.190 -7.571 -1.392 1.00 0.00 C ATOM 750 CG LEU A 51 -0.116 -7.129 -0.004 1.00 0.00 C ATOM 751 CD1 LEU A 51 -0.529 -8.249 0.910 1.00 0.00 C ATOM 752 CD2 LEU A 51 1.082 -6.434 0.585 1.00 0.00 C ATOM 0 H LEU A 51 1.210 -8.203 -3.439 1.00 0.00 H new ATOM 0 HA LEU A 51 1.664 -8.810 -0.565 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.711 -6.768 -1.914 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.745 -7.743 -1.924 1.00 0.00 H new ATOM 0 HG LEU A 51 -0.966 -6.451 -0.082 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -0.736 -7.851 1.903 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -1.426 -8.727 0.517 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.275 -8.982 0.973 1.00 0.00 H new ATOM 0 HD21 LEU A 51 0.853 -6.112 1.601 1.00 0.00 H new ATOM 0 HD22 LEU A 51 1.928 -7.121 0.604 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.334 -5.565 -0.023 1.00 0.00 H new ATOM 764 N PRO A 52 0.255 -11.161 -0.903 1.00 0.00 N ATOM 765 CA PRO A 52 -0.686 -12.304 -0.972 1.00 0.00 C ATOM 766 C PRO A 52 -2.141 -12.071 -1.383 1.00 0.00 C ATOM 767 O PRO A 52 -2.648 -10.988 -1.613 1.00 0.00 O ATOM 768 CB PRO A 52 -0.596 -12.963 0.394 1.00 0.00 C ATOM 769 CG PRO A 52 0.704 -12.485 1.051 1.00 0.00 C ATOM 770 CD PRO A 52 1.290 -11.375 0.130 1.00 0.00 C ATOM 0 HA PRO A 52 -0.366 -12.915 -1.816 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -1.457 -12.695 1.007 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -0.600 -14.049 0.297 1.00 0.00 H new ATOM 0 HG2 PRO A 52 0.512 -12.096 2.051 1.00 0.00 H new ATOM 0 HG3 PRO A 52 1.409 -13.310 1.159 1.00 0.00 H new ATOM 0 HD2 PRO A 52 1.487 -10.460 0.689 1.00 0.00 H new ATOM 0 HD3 PRO A 52 2.235 -11.687 -0.315 1.00 0.00 H new ATOM 778 N ASP A 53 -2.799 -13.180 -1.449 1.00 0.00 N ATOM 779 CA ASP A 53 -4.221 -13.152 -1.835 1.00 0.00 C ATOM 780 C ASP A 53 -5.185 -12.848 -0.703 1.00 0.00 C ATOM 781 O ASP A 53 -6.313 -12.478 -0.969 1.00 0.00 O ATOM 782 CB ASP A 53 -4.492 -14.499 -2.508 1.00 0.00 C ATOM 783 CG ASP A 53 -3.812 -14.368 -3.891 1.00 0.00 C ATOM 784 OD1 ASP A 53 -4.268 -13.596 -4.727 1.00 0.00 O ATOM 785 OD2 ASP A 53 -2.806 -15.019 -4.091 1.00 0.00 O ATOM 0 H ASP A 53 -2.415 -14.104 -1.253 1.00 0.00 H new ATOM 0 HA ASP A 53 -4.403 -12.318 -2.513 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -4.072 -15.324 -1.933 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -5.561 -14.689 -2.605 1.00 0.00 H new ATOM 790 N ASN A 54 -4.711 -12.984 0.506 1.00 0.00 N ATOM 791 CA ASN A 54 -5.555 -12.725 1.717 1.00 0.00 C ATOM 792 C ASN A 54 -5.515 -11.284 2.249 1.00 0.00 C ATOM 793 O ASN A 54 -6.100 -11.027 3.286 1.00 0.00 O ATOM 794 CB ASN A 54 -5.088 -13.713 2.820 1.00 0.00 C ATOM 795 CG ASN A 54 -3.616 -13.456 3.163 1.00 0.00 C ATOM 796 OD1 ASN A 54 -2.937 -12.673 2.530 1.00 0.00 O ATOM 797 ND2 ASN A 54 -3.061 -14.085 4.150 1.00 0.00 N ATOM 0 H ASN A 54 -3.754 -13.270 0.713 1.00 0.00 H new ATOM 0 HA ASN A 54 -6.595 -12.875 1.427 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -5.704 -13.594 3.711 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -5.217 -14.740 2.478 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -2.081 -13.916 4.376 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -3.604 -14.749 4.701 1.00 0.00 H new ATOM 804 N VAL A 55 -4.845 -10.366 1.584 1.00 0.00 N ATOM 805 CA VAL A 55 -4.829 -8.965 2.116 1.00 0.00 C ATOM 806 C VAL A 55 -5.628 -8.059 1.152 1.00 0.00 C ATOM 807 O VAL A 55 -5.160 -7.667 0.091 1.00 0.00 O ATOM 808 CB VAL A 55 -3.382 -8.471 2.224 1.00 0.00 C ATOM 809 CG1 VAL A 55 -3.352 -7.164 2.983 1.00 0.00 C ATOM 810 CG2 VAL A 55 -2.577 -9.494 2.992 1.00 0.00 C ATOM 0 H VAL A 55 -4.324 -10.521 0.721 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.283 -8.936 3.107 1.00 0.00 H new ATOM 0 HB VAL A 55 -2.966 -8.328 1.227 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.323 -6.812 3.060 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -3.951 -6.422 2.454 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.760 -7.314 3.982 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -1.544 -9.155 3.077 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -3.001 -9.617 3.988 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -2.604 -10.448 2.466 1.00 0.00 H new ATOM 820 N PRO A 56 -6.843 -7.749 1.533 1.00 0.00 N ATOM 821 CA PRO A 56 -7.640 -6.807 0.739 1.00 0.00 C ATOM 822 C PRO A 56 -6.980 -5.421 0.779 1.00 0.00 C ATOM 823 O PRO A 56 -7.156 -4.687 1.728 1.00 0.00 O ATOM 824 CB PRO A 56 -9.051 -6.842 1.348 1.00 0.00 C ATOM 825 CG PRO A 56 -8.925 -7.585 2.722 1.00 0.00 C ATOM 826 CD PRO A 56 -7.547 -8.273 2.743 1.00 0.00 C ATOM 0 HA PRO A 56 -7.700 -7.068 -0.318 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -9.439 -5.833 1.487 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -9.745 -7.362 0.688 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -9.016 -6.882 3.550 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -9.723 -8.318 2.837 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -6.999 -8.034 3.654 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -7.645 -9.358 2.705 1.00 0.00 H new ATOM 834 N ILE A 57 -6.218 -5.117 -0.250 1.00 0.00 N ATOM 835 CA ILE A 57 -5.523 -3.791 -0.363 1.00 0.00 C ATOM 836 C ILE A 57 -6.616 -2.722 -0.378 1.00 0.00 C ATOM 837 O ILE A 57 -7.777 -3.036 -0.199 1.00 0.00 O ATOM 838 CB ILE A 57 -4.661 -3.769 -1.673 1.00 0.00 C ATOM 839 CG1 ILE A 57 -5.575 -3.811 -2.924 1.00 0.00 C ATOM 840 CG2 ILE A 57 -3.653 -4.902 -1.631 1.00 0.00 C ATOM 841 CD1 ILE A 57 -6.464 -5.030 -3.008 1.00 0.00 C ATOM 0 H ILE A 57 -6.046 -5.748 -1.033 1.00 0.00 H new ATOM 0 HA ILE A 57 -4.844 -3.607 0.469 1.00 0.00 H new ATOM 0 HB ILE A 57 -4.099 -2.837 -1.739 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -6.201 -2.919 -2.931 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -4.951 -3.770 -3.816 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -3.053 -4.889 -2.541 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -3.003 -4.778 -0.765 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -4.179 -5.854 -1.557 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -7.069 -4.977 -3.913 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -5.848 -5.929 -3.035 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -7.118 -5.064 -2.136 1.00 0.00 H new ATOM 853 N ARG A 58 -6.278 -1.486 -0.587 1.00 0.00 N ATOM 854 CA ARG A 58 -7.409 -0.489 -0.562 1.00 0.00 C ATOM 855 C ARG A 58 -8.306 -0.429 -1.828 1.00 0.00 C ATOM 856 O ARG A 58 -8.153 -1.217 -2.734 1.00 0.00 O ATOM 857 CB ARG A 58 -6.751 0.876 -0.252 1.00 0.00 C ATOM 858 CG ARG A 58 -6.183 1.530 -1.538 1.00 0.00 C ATOM 859 CD ARG A 58 -7.021 2.776 -1.796 1.00 0.00 C ATOM 860 NE ARG A 58 -6.831 3.726 -0.652 1.00 0.00 N ATOM 861 CZ ARG A 58 -7.336 4.921 -0.666 1.00 0.00 C ATOM 862 NH1 ARG A 58 -8.405 5.128 -1.372 1.00 0.00 N ATOM 863 NH2 ARG A 58 -6.761 5.868 0.016 1.00 0.00 N ATOM 0 H ARG A 58 -5.340 -1.126 -0.764 1.00 0.00 H new ATOM 0 HA ARG A 58 -8.127 -0.801 0.196 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -7.485 1.541 0.204 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -5.950 0.740 0.474 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -5.132 1.789 -1.410 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -6.241 0.842 -2.381 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -6.721 3.247 -2.732 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -8.073 2.510 -1.896 1.00 0.00 H new ATOM 0 HE ARG A 58 -6.290 3.425 0.159 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -8.826 4.361 -1.897 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -8.824 6.057 -1.402 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -5.919 5.668 0.557 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -7.152 6.810 0.010 1.00 0.00 H new ATOM 877 N VAL A 59 -9.227 0.510 -1.848 1.00 0.00 N ATOM 878 CA VAL A 59 -10.171 0.700 -3.005 1.00 0.00 C ATOM 879 C VAL A 59 -9.538 1.490 -4.175 1.00 0.00 C ATOM 880 O VAL A 59 -8.910 2.504 -3.946 1.00 0.00 O ATOM 881 CB VAL A 59 -11.386 1.451 -2.486 1.00 0.00 C ATOM 882 CG1 VAL A 59 -12.351 1.876 -3.564 1.00 0.00 C ATOM 883 CG2 VAL A 59 -12.132 0.536 -1.554 1.00 0.00 C ATOM 0 H VAL A 59 -9.368 1.174 -1.086 1.00 0.00 H new ATOM 0 HA VAL A 59 -10.435 -0.281 -3.400 1.00 0.00 H new ATOM 0 HB VAL A 59 -11.015 2.356 -2.004 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -13.190 2.405 -3.113 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -11.843 2.535 -4.268 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -12.718 0.996 -4.091 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -13.011 1.050 -1.166 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -12.444 -0.358 -2.094 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -11.483 0.252 -0.726 1.00 0.00 H new ATOM 893 N PRO A 60 -9.747 1.011 -5.393 1.00 0.00 N ATOM 894 CA PRO A 60 -9.205 1.640 -6.629 1.00 0.00 C ATOM 895 C PRO A 60 -9.388 3.157 -6.627 1.00 0.00 C ATOM 896 O PRO A 60 -8.504 3.943 -6.911 1.00 0.00 O ATOM 897 CB PRO A 60 -9.963 0.996 -7.776 1.00 0.00 C ATOM 898 CG PRO A 60 -10.469 -0.380 -7.229 1.00 0.00 C ATOM 899 CD PRO A 60 -10.562 -0.208 -5.703 1.00 0.00 C ATOM 0 HA PRO A 60 -8.130 1.480 -6.712 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -10.797 1.621 -8.094 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -9.318 0.859 -8.644 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -11.439 -0.639 -7.654 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -9.781 -1.184 -7.492 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -11.596 -0.081 -5.384 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -10.173 -1.084 -5.184 1.00 0.00 H new ATOM 907 N GLY A 61 -10.604 3.465 -6.299 1.00 0.00 N ATOM 908 CA GLY A 61 -11.069 4.882 -6.219 1.00 0.00 C ATOM 909 C GLY A 61 -10.689 5.638 -4.952 1.00 0.00 C ATOM 910 O GLY A 61 -9.601 6.172 -4.837 1.00 0.00 O ATOM 0 H GLY A 61 -11.322 2.776 -6.075 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -10.669 5.424 -7.076 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -12.155 4.893 -6.314 1.00 0.00 H new ATOM 914 N LYS A 62 -11.581 5.671 -4.003 1.00 0.00 N ATOM 915 CA LYS A 62 -11.270 6.411 -2.737 1.00 0.00 C ATOM 916 C LYS A 62 -11.457 5.475 -1.555 1.00 0.00 C ATOM 917 O LYS A 62 -11.927 4.367 -1.708 1.00 0.00 O ATOM 918 CB LYS A 62 -12.234 7.638 -2.678 1.00 0.00 C ATOM 919 CG LYS A 62 -11.525 8.983 -2.277 1.00 0.00 C ATOM 920 CD LYS A 62 -11.559 9.250 -0.748 1.00 0.00 C ATOM 921 CE LYS A 62 -11.312 10.778 -0.523 1.00 0.00 C ATOM 922 NZ LYS A 62 -11.507 11.155 0.914 1.00 0.00 N ATOM 0 H LYS A 62 -12.499 5.227 -4.041 1.00 0.00 H new ATOM 0 HA LYS A 62 -10.239 6.763 -2.706 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -12.707 7.764 -3.652 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -13.029 7.430 -1.962 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -10.489 8.956 -2.613 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -12.007 9.811 -2.796 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -12.521 8.953 -0.330 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -10.795 8.661 -0.240 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -10.299 11.035 -0.834 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -11.994 11.355 -1.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -11.336 12.174 1.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -12.481 10.931 1.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -10.839 10.621 1.507 1.00 0.00 H new ATOM 936 N CYS A 63 -11.086 5.959 -0.403 1.00 0.00 N ATOM 937 CA CYS A 63 -11.211 5.144 0.855 1.00 0.00 C ATOM 938 C CYS A 63 -12.539 5.513 1.522 1.00 0.00 C ATOM 939 O CYS A 63 -13.167 6.463 1.088 1.00 0.00 O ATOM 940 CB CYS A 63 -10.045 5.475 1.793 1.00 0.00 C ATOM 941 SG CYS A 63 -10.212 4.938 3.512 1.00 0.00 S ATOM 0 H CYS A 63 -10.697 6.892 -0.270 1.00 0.00 H new ATOM 0 HA CYS A 63 -11.186 4.078 0.630 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -9.140 5.027 1.383 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -9.898 6.555 1.786 1.00 0.00 H new ATOM 946 N HIS A 64 -12.951 4.791 2.542 1.00 0.00 N ATOM 947 CA HIS A 64 -14.256 5.139 3.210 1.00 0.00 C ATOM 948 C HIS A 64 -14.189 4.853 4.730 1.00 0.00 C ATOM 949 O HIS A 64 -15.208 4.500 5.315 1.00 0.00 O ATOM 950 CB HIS A 64 -15.410 4.320 2.571 1.00 0.00 C ATOM 951 CG HIS A 64 -15.189 2.830 2.849 1.00 0.00 C ATOM 952 ND1 HIS A 64 -15.191 2.260 4.019 1.00 0.00 N ATOM 953 CD2 HIS A 64 -14.950 1.817 1.956 1.00 0.00 C ATOM 954 CE1 HIS A 64 -14.974 0.987 3.939 1.00 0.00 C ATOM 955 NE2 HIS A 64 -14.828 0.726 2.674 1.00 0.00 N ATOM 956 OXT HIS A 64 -13.092 5.007 5.231 1.00 0.00 O ATOM 0 H HIS A 64 -12.454 3.992 2.936 1.00 0.00 H new ATOM 0 HA HIS A 64 -14.443 6.203 3.067 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -16.368 4.640 2.981 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -15.447 4.499 1.497 1.00 0.00 H new ATOM 0 HD1 HIS A 64 -15.345 2.758 4.896 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -14.877 1.900 0.882 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -14.924 0.284 4.757 1.00 0.00 H new ATOM 0 HE2 HIS A 64 -14.644 -0.201 2.292 1.00 0.00 H new