USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 399 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 42 SER OG : rot -166:sc= 1.1 USER MOD Set 1.2: A 44 ASN : amide:sc= 0.575 K(o=1.7,f=-5.3!) USER MOD Single : A 1 VAL N :NH3+ -118:sc= -0.107 (180deg=-0.242) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= -0.0766 USER MOD Single : A 7 HIS : no HD1:sc= -0.674 K(o=-0.67,f=-1.4) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN :FLIP amide:sc= -0.0809 F(o=-0.66,f=-0.081) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 1.24 K(o=1.2,f=-1.7) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.81 K(o=0.81,f=-0.091) 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 36 THR OG1 : rot 141:sc= 1.1 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -3.467 9.895 -15.824 1.00 6.04 N ATOM 2 CA VAL A 1 -3.193 8.451 -16.044 1.00 5.26 C ATOM 3 C VAL A 1 -4.440 7.610 -15.788 1.00 4.46 C ATOM 4 O VAL A 1 -5.326 8.048 -15.058 1.00 4.87 O ATOM 5 CB VAL A 1 -2.019 7.934 -15.199 1.00 6.02 C ATOM 6 CG1 VAL A 1 -0.719 8.668 -15.544 1.00 6.92 C ATOM 7 CG2 VAL A 1 -2.270 8.057 -13.693 1.00 6.55 C ATOM 0 H1 VAL A 1 -3.322 10.415 -16.713 1.00 6.04 H new ATOM 0 H2 VAL A 1 -4.450 10.018 -15.507 1.00 6.04 H new ATOM 0 H3 VAL A 1 -2.821 10.264 -15.098 1.00 6.04 H new ATOM 0 HA VAL A 1 -2.906 8.350 -17.091 1.00 5.26 H new ATOM 0 HB VAL A 1 -1.925 6.876 -15.445 1.00 6.02 H new ATOM 0 HG11 VAL A 1 0.093 8.279 -14.929 1.00 6.92 H new ATOM 0 HG12 VAL A 1 -0.482 8.514 -16.597 1.00 6.92 H new ATOM 0 HG13 VAL A 1 -0.841 9.734 -15.352 1.00 6.92 H new ATOM 0 HG21 VAL A 1 -1.406 7.676 -13.148 1.00 6.55 H new ATOM 0 HG22 VAL A 1 -2.429 9.104 -13.435 1.00 6.55 H new ATOM 0 HG23 VAL A 1 -3.153 7.479 -13.423 1.00 6.55 H new ATOM 19 N THR A 2 -4.517 6.396 -16.341 1.00 3.83 N ATOM 20 CA THR A 2 -5.596 5.432 -16.028 1.00 3.54 C ATOM 21 C THR A 2 -5.474 4.859 -14.605 1.00 3.01 C ATOM 22 O THR A 2 -4.398 4.904 -14.000 1.00 3.11 O ATOM 23 CB THR A 2 -5.676 4.320 -17.092 1.00 4.01 C ATOM 24 OG1 THR A 2 -6.931 3.680 -17.018 1.00 5.04 O ATOM 25 CG2 THR A 2 -4.604 3.236 -16.957 1.00 4.01 C ATOM 0 H THR A 2 -3.839 6.047 -17.018 1.00 3.83 H new ATOM 0 HA THR A 2 -6.536 5.982 -16.056 1.00 3.54 H new ATOM 0 HB THR A 2 -5.519 4.825 -18.045 1.00 4.01 H new ATOM 0 HG1 THR A 2 -6.979 2.975 -17.697 1.00 5.04 H new ATOM 0 HG21 THR A 2 -4.735 2.495 -17.745 1.00 4.01 H new ATOM 0 HG22 THR A 2 -3.616 3.688 -17.045 1.00 4.01 H new ATOM 0 HG23 THR A 2 -4.696 2.752 -15.985 1.00 4.01 H new ATOM 33 N LYS A 3 -6.567 4.317 -14.058 1.00 2.82 N ATOM 34 CA LYS A 3 -6.650 3.740 -12.708 1.00 2.41 C ATOM 35 C LYS A 3 -5.886 2.409 -12.583 1.00 1.97 C ATOM 36 O LYS A 3 -5.908 1.586 -13.502 1.00 2.13 O ATOM 37 CB LYS A 3 -8.139 3.616 -12.340 1.00 2.75 C ATOM 38 CG LYS A 3 -8.401 3.334 -10.855 1.00 2.77 C ATOM 39 CD LYS A 3 -9.917 3.303 -10.610 1.00 3.12 C ATOM 40 CE LYS A 3 -10.323 3.045 -9.156 1.00 3.45 C ATOM 41 NZ LYS A 3 -9.871 4.109 -8.232 1.00 4.16 N ATOM 0 H LYS A 3 -7.453 4.265 -14.561 1.00 2.82 H new ATOM 0 HA LYS A 3 -6.155 4.399 -11.995 1.00 2.41 H new ATOM 0 HB2 LYS A 3 -8.648 4.539 -12.618 1.00 2.75 H new ATOM 0 HB3 LYS A 3 -8.583 2.816 -12.933 1.00 2.75 H new ATOM 0 HG2 LYS A 3 -7.954 2.382 -10.568 1.00 2.77 H new ATOM 0 HG3 LYS A 3 -7.936 4.103 -10.238 1.00 2.77 H new ATOM 0 HD2 LYS A 3 -10.343 4.254 -10.929 1.00 3.12 H new ATOM 0 HD3 LYS A 3 -10.358 2.530 -11.239 1.00 3.12 H new ATOM 0 HE2 LYS A 3 -11.408 2.957 -9.098 1.00 3.45 H new ATOM 0 HE3 LYS A 3 -9.908 2.090 -8.833 1.00 3.45 H new ATOM 0 HZ1 LYS A 3 -10.174 3.880 -7.264 1.00 4.16 H new ATOM 0 HZ2 LYS A 3 -8.834 4.178 -8.263 1.00 4.16 H new ATOM 0 HZ3 LYS A 3 -10.287 5.018 -8.519 1.00 4.16 H new ATOM 55 N LYS A 4 -5.228 2.205 -11.438 1.00 1.65 N ATOM 56 CA LYS A 4 -4.309 1.091 -11.132 1.00 1.36 C ATOM 57 C LYS A 4 -4.971 -0.271 -10.902 1.00 1.18 C ATOM 58 O LYS A 4 -6.191 -0.448 -10.973 1.00 1.26 O ATOM 59 CB LYS A 4 -3.436 1.518 -9.927 1.00 1.37 C ATOM 60 CG LYS A 4 -2.260 2.381 -10.390 1.00 1.74 C ATOM 61 CD LYS A 4 -1.087 1.542 -10.912 1.00 2.25 C ATOM 62 CE LYS A 4 0.042 2.457 -11.382 1.00 2.70 C ATOM 63 NZ LYS A 4 1.122 1.692 -12.043 1.00 3.28 N ATOM 0 H LYS A 4 -5.324 2.847 -10.651 1.00 1.65 H new ATOM 0 HA LYS A 4 -3.704 0.917 -12.022 1.00 1.36 H new ATOM 0 HB2 LYS A 4 -4.042 2.074 -9.211 1.00 1.37 H new ATOM 0 HB3 LYS A 4 -3.063 0.634 -9.410 1.00 1.37 H new ATOM 0 HG2 LYS A 4 -2.597 3.058 -11.175 1.00 1.74 H new ATOM 0 HG3 LYS A 4 -1.919 3.000 -9.560 1.00 1.74 H new ATOM 0 HD2 LYS A 4 -0.725 0.879 -10.126 1.00 2.25 H new ATOM 0 HD3 LYS A 4 -1.420 0.909 -11.735 1.00 2.25 H new ATOM 0 HE2 LYS A 4 -0.355 3.200 -12.074 1.00 2.70 H new ATOM 0 HE3 LYS A 4 0.449 3.001 -10.530 1.00 2.70 H new ATOM 0 HZ1 LYS A 4 1.872 2.344 -12.349 1.00 3.28 H new ATOM 0 HZ2 LYS A 4 1.517 1.000 -11.374 1.00 3.28 H new ATOM 0 HZ3 LYS A 4 0.738 1.193 -12.871 1.00 3.28 H new ATOM 77 N ALA A 5 -4.111 -1.243 -10.608 1.00 1.06 N ATOM 78 CA ALA A 5 -4.495 -2.522 -10.005 1.00 0.88 C ATOM 79 C ALA A 5 -5.253 -2.287 -8.694 1.00 0.71 C ATOM 80 O ALA A 5 -4.873 -1.404 -7.917 1.00 0.70 O ATOM 81 CB ALA A 5 -3.227 -3.338 -9.713 1.00 0.89 C ATOM 0 H ALA A 5 -3.109 -1.165 -10.784 1.00 1.06 H new ATOM 0 HA ALA A 5 -5.142 -3.062 -10.697 1.00 0.88 H new ATOM 0 HB1 ALA A 5 -3.504 -4.292 -9.264 1.00 0.89 H new ATOM 0 HB2 ALA A 5 -2.688 -3.518 -10.643 1.00 0.89 H new ATOM 0 HB3 ALA A 5 -2.589 -2.784 -9.025 1.00 0.89 H new ATOM 87 N SER A 6 -6.287 -3.084 -8.408 1.00 0.69 N ATOM 88 CA SER A 6 -6.897 -3.049 -7.079 1.00 0.64 C ATOM 89 C SER A 6 -5.860 -3.463 -6.036 1.00 0.48 C ATOM 90 O SER A 6 -5.018 -4.332 -6.259 1.00 0.45 O ATOM 91 CB SER A 6 -8.205 -3.849 -6.978 1.00 0.75 C ATOM 92 OG SER A 6 -8.089 -5.176 -7.448 1.00 0.80 O ATOM 0 H SER A 6 -6.709 -3.744 -9.061 1.00 0.69 H new ATOM 0 HA SER A 6 -7.205 -2.023 -6.877 1.00 0.64 H new ATOM 0 HB2 SER A 6 -8.532 -3.867 -5.938 1.00 0.75 H new ATOM 0 HB3 SER A 6 -8.981 -3.336 -7.547 1.00 0.75 H new ATOM 0 HG SER A 6 -8.951 -5.632 -7.356 1.00 0.80 H new ATOM 98 N HIS A 7 -5.918 -2.825 -4.875 1.00 0.57 N ATOM 99 CA HIS A 7 -5.048 -3.096 -3.724 1.00 0.66 C ATOM 100 C HIS A 7 -5.115 -4.579 -3.292 1.00 0.61 C ATOM 101 O HIS A 7 -4.100 -5.189 -2.961 1.00 0.68 O ATOM 102 CB HIS A 7 -5.428 -2.066 -2.642 1.00 1.13 C ATOM 103 CG HIS A 7 -6.901 -1.717 -2.589 1.00 1.17 C ATOM 104 ND1 HIS A 7 -7.939 -2.620 -2.355 1.00 1.41 N ATOM 105 CD2 HIS A 7 -7.441 -0.526 -2.986 1.00 1.30 C ATOM 106 CE1 HIS A 7 -9.078 -1.937 -2.557 1.00 1.67 C ATOM 107 NE2 HIS A 7 -8.809 -0.680 -2.949 1.00 1.59 N ATOM 0 H HIS A 7 -6.591 -2.080 -4.696 1.00 0.57 H new ATOM 0 HA HIS A 7 -3.992 -2.969 -3.960 1.00 0.66 H new ATOM 0 HB2 HIS A 7 -5.125 -2.453 -1.669 1.00 1.13 H new ATOM 0 HB3 HIS A 7 -4.858 -1.153 -2.813 1.00 1.13 H new ATOM 0 HD2 HIS A 7 -6.900 0.363 -3.273 1.00 1.30 H new ATOM 0 HE1 HIS A 7 -10.070 -2.341 -2.423 1.00 1.67 H new ATOM 0 HE2 HIS A 7 -9.498 0.036 -3.179 1.00 1.59 H new ATOM 115 N LYS A 8 -6.287 -5.198 -3.456 1.00 0.77 N ATOM 116 CA LYS A 8 -6.557 -6.653 -3.427 1.00 0.86 C ATOM 117 C LYS A 8 -5.734 -7.474 -4.435 1.00 0.70 C ATOM 118 O LYS A 8 -5.020 -8.400 -4.049 1.00 0.73 O ATOM 119 CB LYS A 8 -8.041 -6.877 -3.739 1.00 1.02 C ATOM 120 CG LYS A 8 -9.025 -6.262 -2.744 1.00 2.71 C ATOM 121 CD LYS A 8 -8.990 -6.880 -1.335 1.00 3.19 C ATOM 122 CE LYS A 8 -9.334 -8.374 -1.358 1.00 3.46 C ATOM 123 NZ LYS A 8 -9.390 -8.954 0.003 1.00 4.42 N ATOM 0 H LYS A 8 -7.139 -4.664 -3.625 1.00 0.77 H new ATOM 0 HA LYS A 8 -6.273 -6.997 -2.432 1.00 0.86 H new ATOM 0 HB2 LYS A 8 -8.251 -6.471 -4.729 1.00 1.02 H new ATOM 0 HB3 LYS A 8 -8.225 -7.950 -3.789 1.00 1.02 H new ATOM 0 HG2 LYS A 8 -8.818 -5.195 -2.663 1.00 2.71 H new ATOM 0 HG3 LYS A 8 -10.034 -6.361 -3.144 1.00 2.71 H new ATOM 0 HD2 LYS A 8 -7.999 -6.742 -0.903 1.00 3.19 H new ATOM 0 HD3 LYS A 8 -9.695 -6.355 -0.690 1.00 3.19 H new ATOM 0 HE2 LYS A 8 -10.295 -8.517 -1.852 1.00 3.46 H new ATOM 0 HE3 LYS A 8 -8.590 -8.908 -1.949 1.00 3.46 H new ATOM 0 HZ1 LYS A 8 -9.625 -9.965 -0.060 1.00 4.42 H new ATOM 0 HZ2 LYS A 8 -8.466 -8.842 0.466 1.00 4.42 H new ATOM 0 HZ3 LYS A 8 -10.118 -8.463 0.560 1.00 4.42 H new ATOM 137 N ASP A 9 -5.821 -7.126 -5.723 1.00 0.62 N ATOM 138 CA ASP A 9 -5.037 -7.747 -6.821 1.00 0.62 C ATOM 139 C ASP A 9 -3.524 -7.682 -6.543 1.00 0.55 C ATOM 140 O ASP A 9 -2.780 -8.646 -6.741 1.00 0.74 O ATOM 141 CB ASP A 9 -5.343 -7.042 -8.157 1.00 0.69 C ATOM 142 CG ASP A 9 -4.930 -7.854 -9.390 1.00 1.08 C ATOM 143 OD1 ASP A 9 -4.006 -7.452 -10.139 1.00 2.00 O ATOM 144 OD2 ASP A 9 -5.554 -8.917 -9.626 1.00 2.07 O ATOM 0 H ASP A 9 -6.448 -6.391 -6.049 1.00 0.62 H new ATOM 0 HA ASP A 9 -5.330 -8.795 -6.882 1.00 0.62 H new ATOM 0 HB2 ASP A 9 -6.411 -6.833 -8.211 1.00 0.69 H new ATOM 0 HB3 ASP A 9 -4.829 -6.081 -8.177 1.00 0.69 H new ATOM 149 N ALA A 10 -3.094 -6.543 -6.006 1.00 0.39 N ATOM 150 CA ALA A 10 -1.735 -6.254 -5.564 1.00 0.43 C ATOM 151 C ALA A 10 -1.333 -6.901 -4.219 1.00 0.47 C ATOM 152 O ALA A 10 -0.215 -6.693 -3.748 1.00 0.62 O ATOM 153 CB ALA A 10 -1.623 -4.734 -5.502 1.00 0.46 C ATOM 0 H ALA A 10 -3.722 -5.753 -5.860 1.00 0.39 H new ATOM 0 HA ALA A 10 -1.036 -6.697 -6.273 1.00 0.43 H new ATOM 0 HB1 ALA A 10 -0.621 -4.456 -5.175 1.00 0.46 H new ATOM 0 HB2 ALA A 10 -1.812 -4.315 -6.490 1.00 0.46 H new ATOM 0 HB3 ALA A 10 -2.356 -4.344 -4.796 1.00 0.46 H new ATOM 159 N GLY A 11 -2.214 -7.675 -3.579 1.00 0.51 N ATOM 160 CA GLY A 11 -1.908 -8.437 -2.368 1.00 0.70 C ATOM 161 C GLY A 11 -1.733 -7.618 -1.089 1.00 0.67 C ATOM 162 O GLY A 11 -0.945 -8.007 -0.225 1.00 0.77 O ATOM 0 H GLY A 11 -3.177 -7.791 -3.895 1.00 0.51 H new ATOM 0 HA2 GLY A 11 -2.707 -9.161 -2.206 1.00 0.70 H new ATOM 0 HA3 GLY A 11 -0.994 -9.005 -2.541 1.00 0.70 H new ATOM 166 N TYR A 12 -2.425 -6.482 -0.974 1.00 0.59 N ATOM 167 CA TYR A 12 -2.357 -5.615 0.203 1.00 0.60 C ATOM 168 C TYR A 12 -3.129 -6.135 1.426 1.00 0.65 C ATOM 169 O TYR A 12 -3.910 -7.086 1.349 1.00 0.80 O ATOM 170 CB TYR A 12 -2.719 -4.164 -0.155 1.00 0.74 C ATOM 171 CG TYR A 12 -4.089 -3.683 0.299 1.00 1.02 C ATOM 172 CD1 TYR A 12 -5.258 -4.435 0.044 1.00 2.05 C ATOM 173 CD2 TYR A 12 -4.186 -2.455 0.978 1.00 2.27 C ATOM 174 CE1 TYR A 12 -6.515 -3.949 0.454 1.00 2.47 C ATOM 175 CE2 TYR A 12 -5.442 -1.953 1.358 1.00 2.57 C ATOM 176 CZ TYR A 12 -6.609 -2.696 1.094 1.00 2.10 C ATOM 177 OH TYR A 12 -7.815 -2.208 1.480 1.00 2.68 O ATOM 0 H TYR A 12 -3.052 -6.136 -1.700 1.00 0.59 H new ATOM 0 HA TYR A 12 -1.315 -5.632 0.524 1.00 0.60 H new ATOM 0 HB2 TYR A 12 -1.964 -3.506 0.276 1.00 0.74 H new ATOM 0 HB3 TYR A 12 -2.658 -4.053 -1.238 1.00 0.74 H new ATOM 0 HD1 TYR A 12 -5.188 -5.384 -0.466 1.00 2.05 H new ATOM 0 HD2 TYR A 12 -3.291 -1.896 1.208 1.00 2.27 H new ATOM 0 HE1 TYR A 12 -7.405 -4.535 0.278 1.00 2.47 H new ATOM 0 HE2 TYR A 12 -5.513 -0.996 1.853 1.00 2.57 H new ATOM 0 HH TYR A 12 -7.693 -1.334 1.906 1.00 2.68 H new ATOM 187 N GLN A 13 -2.892 -5.476 2.558 1.00 0.73 N ATOM 188 CA GLN A 13 -3.373 -5.843 3.889 1.00 0.76 C ATOM 189 C GLN A 13 -3.665 -4.598 4.750 1.00 0.75 C ATOM 190 O GLN A 13 -3.518 -3.455 4.314 1.00 0.90 O ATOM 191 CB GLN A 13 -2.355 -6.804 4.547 1.00 0.75 C ATOM 192 CG GLN A 13 -0.889 -6.520 4.191 1.00 0.74 C ATOM 193 CD GLN A 13 0.099 -7.422 4.882 1.00 0.76 C ATOM 194 OE1 GLN A 13 1.187 -6.840 5.310 1.00 0.81 O flip ATOM 195 NE2 GLN A 13 -0.085 -8.621 5.065 1.00 0.80 N flip ATOM 0 H GLN A 13 -2.329 -4.626 2.573 1.00 0.73 H new ATOM 0 HA GLN A 13 -4.326 -6.365 3.801 1.00 0.76 H new ATOM 0 HB2 GLN A 13 -2.470 -6.749 5.630 1.00 0.75 H new ATOM 0 HB3 GLN A 13 -2.596 -7.825 4.252 1.00 0.75 H new ATOM 0 HG2 GLN A 13 -0.763 -6.619 3.113 1.00 0.74 H new ATOM 0 HG3 GLN A 13 -0.659 -5.485 4.445 1.00 0.74 H new ATOM 0 HE21 GLN A 13 -0.939 -9.064 4.726 1.00 0.80 H new ATOM 0 HE22 GLN A 13 0.616 -9.175 5.556 1.00 0.80 H new ATOM 204 N GLU A 14 -4.119 -4.820 5.983 1.00 0.76 N ATOM 205 CA GLU A 14 -4.497 -3.769 6.946 1.00 0.78 C ATOM 206 C GLU A 14 -3.444 -3.450 8.014 1.00 0.68 C ATOM 207 O GLU A 14 -3.689 -2.630 8.907 1.00 0.78 O ATOM 208 CB GLU A 14 -5.831 -4.150 7.582 1.00 0.95 C ATOM 209 CG GLU A 14 -5.733 -5.383 8.487 1.00 1.05 C ATOM 210 CD GLU A 14 -7.126 -5.811 8.932 1.00 1.42 C ATOM 211 OE1 GLU A 14 -7.972 -6.114 8.054 1.00 2.51 O ATOM 212 OE2 GLU A 14 -7.383 -5.846 10.160 1.00 1.69 O ATOM 0 H GLU A 14 -4.240 -5.761 6.357 1.00 0.76 H new ATOM 0 HA GLU A 14 -4.582 -2.841 6.380 1.00 0.78 H new ATOM 0 HB2 GLU A 14 -6.203 -3.307 8.165 1.00 0.95 H new ATOM 0 HB3 GLU A 14 -6.561 -4.341 6.795 1.00 0.95 H new ATOM 0 HG2 GLU A 14 -5.245 -6.199 7.953 1.00 1.05 H new ATOM 0 HG3 GLU A 14 -5.117 -5.158 9.357 1.00 1.05 H new ATOM 219 N SER A 15 -2.290 -4.112 7.949 1.00 0.62 N ATOM 220 CA SER A 15 -1.148 -3.852 8.837 1.00 0.60 C ATOM 221 C SER A 15 0.185 -4.282 8.211 1.00 0.64 C ATOM 222 O SER A 15 0.176 -5.230 7.423 1.00 1.00 O ATOM 223 CB SER A 15 -1.316 -4.538 10.203 1.00 0.85 C ATOM 224 OG SER A 15 -2.003 -5.774 10.117 1.00 1.18 O ATOM 0 H SER A 15 -2.115 -4.854 7.271 1.00 0.62 H new ATOM 0 HA SER A 15 -1.127 -2.772 8.985 1.00 0.60 H new ATOM 0 HB2 SER A 15 -0.333 -4.704 10.644 1.00 0.85 H new ATOM 0 HB3 SER A 15 -1.858 -3.872 10.874 1.00 0.85 H new ATOM 0 HG SER A 15 -2.081 -6.168 11.011 1.00 1.18 H new ATOM 230 N PRO A 16 1.318 -3.650 8.586 1.00 0.45 N ATOM 231 CA PRO A 16 2.608 -3.786 7.898 1.00 0.32 C ATOM 232 C PRO A 16 3.137 -5.227 7.782 1.00 0.31 C ATOM 233 O PRO A 16 2.976 -6.035 8.701 1.00 0.51 O ATOM 234 CB PRO A 16 3.596 -2.922 8.694 1.00 0.28 C ATOM 235 CG PRO A 16 2.737 -1.926 9.464 1.00 0.36 C ATOM 236 CD PRO A 16 1.393 -2.627 9.627 1.00 0.40 C ATOM 0 HA PRO A 16 2.485 -3.467 6.863 1.00 0.32 H new ATOM 0 HB2 PRO A 16 4.193 -3.532 9.372 1.00 0.28 H new ATOM 0 HB3 PRO A 16 4.292 -2.409 8.030 1.00 0.28 H new ATOM 0 HG2 PRO A 16 3.179 -1.685 10.431 1.00 0.36 H new ATOM 0 HG3 PRO A 16 2.632 -0.988 8.919 1.00 0.36 H new ATOM 0 HD2 PRO A 16 1.310 -3.076 10.617 1.00 0.40 H new ATOM 0 HD3 PRO A 16 0.572 -1.916 9.529 1.00 0.40 H new ATOM 244 N ASN A 17 3.848 -5.534 6.693 1.00 0.39 N ATOM 245 CA ASN A 17 4.569 -6.797 6.499 1.00 0.49 C ATOM 246 C ASN A 17 5.994 -6.692 7.064 1.00 0.48 C ATOM 247 O ASN A 17 6.898 -6.193 6.391 1.00 0.50 O ATOM 248 CB ASN A 17 4.579 -7.166 5.001 1.00 0.58 C ATOM 249 CG ASN A 17 5.318 -8.463 4.704 1.00 0.75 C ATOM 250 OD1 ASN A 17 5.717 -9.213 5.586 1.00 0.86 O ATOM 251 ND2 ASN A 17 5.489 -8.805 3.454 1.00 0.89 N ATOM 0 H ASN A 17 3.941 -4.896 5.902 1.00 0.39 H new ATOM 0 HA ASN A 17 4.059 -7.593 7.042 1.00 0.49 H new ATOM 0 HB2 ASN A 17 3.551 -7.253 4.649 1.00 0.58 H new ATOM 0 HB3 ASN A 17 5.041 -6.356 4.438 1.00 0.58 H new ATOM 0 HD21 ASN A 17 5.949 -9.686 3.225 1.00 0.89 H new ATOM 0 HD22 ASN A 17 5.162 -8.191 2.708 1.00 0.89 H new ATOM 258 N GLY A 18 6.203 -7.176 8.294 1.00 0.70 N ATOM 259 CA GLY A 18 7.524 -7.209 8.930 1.00 0.90 C ATOM 260 C GLY A 18 8.118 -5.805 9.067 1.00 0.79 C ATOM 261 O GLY A 18 7.687 -5.032 9.928 1.00 1.01 O ATOM 0 H GLY A 18 5.458 -7.557 8.877 1.00 0.70 H new ATOM 0 HA2 GLY A 18 7.443 -7.668 9.915 1.00 0.90 H new ATOM 0 HA3 GLY A 18 8.196 -7.833 8.342 1.00 0.90 H new ATOM 265 N ALA A 19 9.080 -5.471 8.205 1.00 0.71 N ATOM 266 CA ALA A 19 9.711 -4.155 8.139 1.00 0.75 C ATOM 267 C ALA A 19 8.949 -3.108 7.295 1.00 0.73 C ATOM 268 O ALA A 19 9.184 -1.910 7.478 1.00 1.11 O ATOM 269 CB ALA A 19 11.132 -4.353 7.608 1.00 0.92 C ATOM 0 H ALA A 19 9.450 -6.126 7.517 1.00 0.71 H new ATOM 0 HA ALA A 19 9.706 -3.736 9.145 1.00 0.75 H new ATOM 0 HB1 ALA A 19 11.635 -3.388 7.545 1.00 0.92 H new ATOM 0 HB2 ALA A 19 11.685 -5.007 8.283 1.00 0.92 H new ATOM 0 HB3 ALA A 19 11.090 -4.805 6.617 1.00 0.92 H new ATOM 275 N LYS A 20 8.074 -3.510 6.359 1.00 0.48 N ATOM 276 CA LYS A 20 7.499 -2.622 5.324 1.00 0.56 C ATOM 277 C LYS A 20 6.019 -2.306 5.553 1.00 0.44 C ATOM 278 O LYS A 20 5.231 -3.206 5.841 1.00 0.31 O ATOM 279 CB LYS A 20 7.688 -3.211 3.911 1.00 0.73 C ATOM 280 CG LYS A 20 9.139 -3.570 3.545 1.00 0.94 C ATOM 281 CD LYS A 20 9.424 -5.068 3.716 1.00 0.96 C ATOM 282 CE LYS A 20 10.910 -5.355 3.481 1.00 1.27 C ATOM 283 NZ LYS A 20 11.212 -6.791 3.660 1.00 1.54 N ATOM 0 H LYS A 20 7.739 -4.471 6.295 1.00 0.48 H new ATOM 0 HA LYS A 20 8.050 -1.685 5.405 1.00 0.56 H new ATOM 0 HB2 LYS A 20 7.074 -4.107 3.822 1.00 0.73 H new ATOM 0 HB3 LYS A 20 7.312 -2.494 3.181 1.00 0.73 H new ATOM 0 HG2 LYS A 20 9.334 -3.280 2.513 1.00 0.94 H new ATOM 0 HG3 LYS A 20 9.823 -2.998 4.172 1.00 0.94 H new ATOM 0 HD2 LYS A 20 9.139 -5.388 4.718 1.00 0.96 H new ATOM 0 HD3 LYS A 20 8.820 -5.643 3.014 1.00 0.96 H new ATOM 0 HE2 LYS A 20 11.188 -5.045 2.474 1.00 1.27 H new ATOM 0 HE3 LYS A 20 11.511 -4.765 4.173 1.00 1.27 H new ATOM 0 HZ1 LYS A 20 12.225 -6.956 3.495 1.00 1.54 H new ATOM 0 HZ2 LYS A 20 10.968 -7.079 4.629 1.00 1.54 H new ATOM 0 HZ3 LYS A 20 10.655 -7.350 2.982 1.00 1.54 H new ATOM 297 N ARG A 21 5.636 -1.044 5.343 1.00 0.56 N ATOM 298 CA ARG A 21 4.247 -0.546 5.287 1.00 0.50 C ATOM 299 C ARG A 21 3.975 0.088 3.918 1.00 0.53 C ATOM 300 O ARG A 21 4.837 0.049 3.040 1.00 0.90 O ATOM 301 CB ARG A 21 3.989 0.345 6.533 1.00 0.59 C ATOM 302 CG ARG A 21 4.088 1.877 6.380 1.00 0.57 C ATOM 303 CD ARG A 21 4.058 2.593 7.743 1.00 0.76 C ATOM 304 NE ARG A 21 3.438 3.932 7.634 1.00 0.81 N ATOM 305 CZ ARG A 21 3.973 5.119 7.864 1.00 1.43 C ATOM 306 NH1 ARG A 21 5.199 5.293 8.260 1.00 2.09 N ATOM 307 NH2 ARG A 21 3.262 6.192 7.688 1.00 1.61 N ATOM 0 H ARG A 21 6.317 -0.298 5.199 1.00 0.56 H new ATOM 0 HA ARG A 21 3.511 -1.347 5.352 1.00 0.50 H new ATOM 0 HB2 ARG A 21 2.991 0.113 6.904 1.00 0.59 H new ATOM 0 HB3 ARG A 21 4.695 0.044 7.307 1.00 0.59 H new ATOM 0 HG2 ARG A 21 5.010 2.131 5.857 1.00 0.57 H new ATOM 0 HG3 ARG A 21 3.263 2.234 5.764 1.00 0.57 H new ATOM 0 HD2 ARG A 21 3.502 1.990 8.461 1.00 0.76 H new ATOM 0 HD3 ARG A 21 5.073 2.690 8.127 1.00 0.76 H new ATOM 0 HE ARG A 21 2.461 3.941 7.340 1.00 0.81 H new ATOM 0 HH11 ARG A 21 5.806 4.487 8.410 1.00 2.09 H new ATOM 0 HH12 ARG A 21 5.554 6.236 8.421 1.00 2.09 H new ATOM 0 HH21 ARG A 21 2.295 6.117 7.373 1.00 1.61 H new ATOM 0 HH22 ARG A 21 3.671 7.110 7.864 1.00 1.61 H new ATOM 321 N CYS A 22 2.791 0.679 3.752 1.00 0.49 N ATOM 322 CA CYS A 22 2.581 1.756 2.782 1.00 0.49 C ATOM 323 C CYS A 22 3.389 2.999 3.221 1.00 0.70 C ATOM 324 O CYS A 22 4.601 2.895 3.358 1.00 1.47 O ATOM 325 CB CYS A 22 1.076 1.951 2.558 1.00 0.41 C ATOM 326 SG CYS A 22 0.383 0.464 1.835 1.00 0.32 S ATOM 0 H CYS A 22 1.956 0.428 4.281 1.00 0.49 H new ATOM 0 HA CYS A 22 2.970 1.514 1.793 1.00 0.49 H new ATOM 0 HB2 CYS A 22 0.582 2.173 3.504 1.00 0.41 H new ATOM 0 HB3 CYS A 22 0.903 2.803 1.901 1.00 0.41 H new ATOM 331 N GLY A 23 2.768 4.142 3.524 1.00 0.96 N ATOM 332 CA GLY A 23 3.395 5.334 4.137 1.00 1.13 C ATOM 333 C GLY A 23 4.451 6.061 3.286 1.00 1.82 C ATOM 334 O GLY A 23 4.291 7.235 2.949 1.00 2.51 O ATOM 0 H GLY A 23 1.773 4.276 3.345 1.00 0.96 H new ATOM 0 HA2 GLY A 23 2.607 6.045 4.386 1.00 1.13 H new ATOM 0 HA3 GLY A 23 3.860 5.032 5.075 1.00 1.13 H new ATOM 338 N THR A 24 5.530 5.365 2.944 1.00 1.90 N ATOM 339 CA THR A 24 6.519 5.682 1.901 1.00 2.67 C ATOM 340 C THR A 24 6.945 4.457 1.062 1.00 2.20 C ATOM 341 O THR A 24 7.512 4.661 -0.011 1.00 2.98 O ATOM 342 CB THR A 24 7.778 6.334 2.505 1.00 3.55 C ATOM 343 OG1 THR A 24 8.471 5.443 3.349 1.00 3.48 O ATOM 344 CG2 THR A 24 7.507 7.595 3.323 1.00 4.43 C ATOM 0 H THR A 24 5.761 4.494 3.423 1.00 1.90 H new ATOM 0 HA THR A 24 6.016 6.382 1.234 1.00 2.67 H new ATOM 0 HB THR A 24 8.370 6.604 1.631 1.00 3.55 H new ATOM 0 HG1 THR A 24 9.264 5.888 3.713 1.00 3.48 H new ATOM 0 HG21 THR A 24 8.448 7.987 3.710 1.00 4.43 H new ATOM 0 HG22 THR A 24 7.035 8.345 2.689 1.00 4.43 H new ATOM 0 HG23 THR A 24 6.845 7.354 4.155 1.00 4.43 H new ATOM 352 N CYS A 25 6.696 3.219 1.532 1.00 1.18 N ATOM 353 CA CYS A 25 7.078 1.906 0.980 1.00 0.99 C ATOM 354 C CYS A 25 8.368 1.948 0.141 1.00 1.26 C ATOM 355 O CYS A 25 9.477 2.169 0.641 1.00 2.30 O ATOM 356 CB CYS A 25 5.852 1.231 0.304 1.00 0.90 C ATOM 357 SG CYS A 25 5.415 1.567 -1.436 1.00 0.81 S ATOM 0 H CYS A 25 6.168 3.103 2.397 1.00 1.18 H new ATOM 0 HA CYS A 25 7.363 1.250 1.802 1.00 0.99 H new ATOM 0 HB2 CYS A 25 5.995 0.154 0.392 1.00 0.90 H new ATOM 0 HB3 CYS A 25 4.979 1.487 0.905 1.00 0.90 H new ATOM 362 N ARG A 26 8.189 1.812 -1.168 1.00 1.50 N ATOM 363 CA ARG A 26 9.010 2.407 -2.218 1.00 1.99 C ATOM 364 C ARG A 26 8.250 3.479 -3.021 1.00 1.61 C ATOM 365 O ARG A 26 8.885 4.147 -3.834 1.00 2.12 O ATOM 366 CB ARG A 26 9.588 1.270 -3.083 1.00 2.66 C ATOM 367 CG ARG A 26 10.624 0.392 -2.364 1.00 3.56 C ATOM 368 CD ARG A 26 11.873 1.207 -2.029 1.00 3.70 C ATOM 369 NE ARG A 26 12.871 0.427 -1.287 1.00 5.25 N ATOM 370 CZ ARG A 26 12.906 0.193 0.011 1.00 6.34 C ATOM 371 NH1 ARG A 26 11.975 0.590 0.831 1.00 6.52 N ATOM 372 NH2 ARG A 26 13.905 -0.464 0.519 1.00 7.80 N ATOM 0 H ARG A 26 7.425 1.253 -1.547 1.00 1.50 H new ATOM 0 HA ARG A 26 9.841 2.955 -1.775 1.00 1.99 H new ATOM 0 HB2 ARG A 26 8.769 0.638 -3.426 1.00 2.66 H new ATOM 0 HB3 ARG A 26 10.049 1.703 -3.970 1.00 2.66 H new ATOM 0 HG2 ARG A 26 10.192 -0.016 -1.450 1.00 3.56 H new ATOM 0 HG3 ARG A 26 10.893 -0.455 -2.995 1.00 3.56 H new ATOM 0 HD2 ARG A 26 12.319 1.578 -2.952 1.00 3.70 H new ATOM 0 HD3 ARG A 26 11.587 2.079 -1.440 1.00 3.70 H new ATOM 0 HE ARG A 26 13.625 0.018 -1.839 1.00 5.25 H new ATOM 0 HH11 ARG A 26 11.171 1.108 0.477 1.00 6.52 H new ATOM 0 HH12 ARG A 26 12.050 0.383 1.827 1.00 6.52 H new ATOM 0 HH21 ARG A 26 14.657 -0.796 -0.085 1.00 7.80 H new ATOM 0 HH22 ARG A 26 13.937 -0.648 1.522 1.00 7.80 H new ATOM 386 N GLN A 27 6.950 3.694 -2.780 1.00 1.03 N ATOM 387 CA GLN A 27 6.139 4.749 -3.401 1.00 1.41 C ATOM 388 C GLN A 27 5.170 5.454 -2.419 1.00 1.69 C ATOM 389 O GLN A 27 5.494 6.559 -1.972 1.00 3.30 O ATOM 390 CB GLN A 27 5.462 4.177 -4.663 1.00 1.67 C ATOM 391 CG GLN A 27 4.590 5.160 -5.461 1.00 2.85 C ATOM 392 CD GLN A 27 5.286 6.477 -5.806 1.00 3.66 C ATOM 393 OE1 GLN A 27 6.054 6.589 -6.754 1.00 3.37 O ATOM 394 NE2 GLN A 27 5.056 7.523 -5.048 1.00 5.32 N ATOM 0 H GLN A 27 6.417 3.120 -2.127 1.00 1.03 H new ATOM 0 HA GLN A 27 6.796 5.563 -3.707 1.00 1.41 H new ATOM 0 HB2 GLN A 27 6.237 3.790 -5.324 1.00 1.67 H new ATOM 0 HB3 GLN A 27 4.843 3.330 -4.368 1.00 1.67 H new ATOM 0 HG2 GLN A 27 4.271 4.678 -6.385 1.00 2.85 H new ATOM 0 HG3 GLN A 27 3.689 5.377 -4.887 1.00 2.85 H new ATOM 0 HE21 GLN A 27 4.419 7.448 -4.255 1.00 5.32 H new ATOM 0 HE22 GLN A 27 5.514 8.411 -5.252 1.00 5.32 H new ATOM 403 N PHE A 28 3.994 4.873 -2.122 1.00 0.68 N ATOM 404 CA PHE A 28 2.805 5.518 -1.503 1.00 0.63 C ATOM 405 C PHE A 28 2.351 6.853 -2.154 1.00 0.70 C ATOM 406 O PHE A 28 3.014 7.379 -3.050 1.00 1.29 O ATOM 407 CB PHE A 28 3.002 5.649 0.021 1.00 0.66 C ATOM 408 CG PHE A 28 1.746 6.015 0.808 1.00 0.57 C ATOM 409 CD1 PHE A 28 0.637 5.147 0.821 1.00 1.95 C ATOM 410 CD2 PHE A 28 1.656 7.246 1.488 1.00 2.07 C ATOM 411 CE1 PHE A 28 -0.521 5.480 1.545 1.00 1.85 C ATOM 412 CE2 PHE A 28 0.503 7.575 2.224 1.00 2.23 C ATOM 413 CZ PHE A 28 -0.589 6.692 2.250 1.00 0.80 C ATOM 0 H PHE A 28 3.831 3.885 -2.315 1.00 0.68 H new ATOM 0 HA PHE A 28 1.970 4.846 -1.704 1.00 0.63 H new ATOM 0 HB2 PHE A 28 3.390 4.705 0.404 1.00 0.66 H new ATOM 0 HB3 PHE A 28 3.763 6.406 0.209 1.00 0.66 H new ATOM 0 HD1 PHE A 28 0.677 4.219 0.271 1.00 1.95 H new ATOM 0 HD2 PHE A 28 2.480 7.943 1.444 1.00 2.07 H new ATOM 0 HE1 PHE A 28 -1.361 4.801 1.559 1.00 1.85 H new ATOM 0 HE2 PHE A 28 0.458 8.506 2.769 1.00 2.23 H new ATOM 0 HZ PHE A 28 -1.477 6.944 2.810 1.00 0.80 H new ATOM 423 N ARG A 29 1.206 7.410 -1.721 1.00 0.45 N ATOM 424 CA ARG A 29 0.776 8.791 -2.009 1.00 0.49 C ATOM 425 C ARG A 29 -0.150 9.345 -0.896 1.00 0.59 C ATOM 426 O ARG A 29 -1.287 8.894 -0.772 1.00 0.75 O ATOM 427 CB ARG A 29 0.085 8.797 -3.386 1.00 0.57 C ATOM 428 CG ARG A 29 -0.394 10.169 -3.872 1.00 0.84 C ATOM 429 CD ARG A 29 0.773 11.130 -4.136 1.00 1.00 C ATOM 430 NE ARG A 29 0.305 12.471 -4.524 1.00 1.36 N ATOM 431 CZ ARG A 29 1.059 13.551 -4.632 1.00 1.78 C ATOM 432 NH1 ARG A 29 2.354 13.512 -4.515 1.00 2.03 N ATOM 433 NH2 ARG A 29 0.530 14.712 -4.873 1.00 2.20 N ATOM 0 H ARG A 29 0.536 6.899 -1.146 1.00 0.45 H new ATOM 0 HA ARG A 29 1.643 9.452 -2.031 1.00 0.49 H new ATOM 0 HB2 ARG A 29 0.777 8.390 -4.123 1.00 0.57 H new ATOM 0 HB3 ARG A 29 -0.772 8.124 -3.347 1.00 0.57 H new ATOM 0 HG2 ARG A 29 -0.975 10.046 -4.786 1.00 0.84 H new ATOM 0 HG3 ARG A 29 -1.060 10.605 -3.127 1.00 0.84 H new ATOM 0 HD2 ARG A 29 1.390 11.206 -3.241 1.00 1.00 H new ATOM 0 HD3 ARG A 29 1.406 10.724 -4.925 1.00 1.00 H new ATOM 0 HE ARG A 29 -0.689 12.576 -4.727 1.00 1.36 H new ATOM 0 HH11 ARG A 29 2.823 12.625 -4.333 1.00 2.03 H new ATOM 0 HH12 ARG A 29 2.900 14.369 -4.605 1.00 2.03 H new ATOM 0 HH21 ARG A 29 -0.480 14.799 -4.982 1.00 2.20 H new ATOM 0 HH22 ARG A 29 1.125 15.537 -4.954 1.00 2.20 H new ATOM 447 N PRO A 30 0.267 10.343 -0.092 1.00 0.61 N ATOM 448 CA PRO A 30 -0.589 10.927 0.948 1.00 0.68 C ATOM 449 C PRO A 30 -1.890 11.558 0.408 1.00 0.73 C ATOM 450 O PRO A 30 -1.881 12.097 -0.706 1.00 0.77 O ATOM 451 CB PRO A 30 0.280 11.971 1.658 1.00 0.81 C ATOM 452 CG PRO A 30 1.701 11.460 1.434 1.00 1.04 C ATOM 453 CD PRO A 30 1.621 10.859 0.032 1.00 0.70 C ATOM 0 HA PRO A 30 -0.937 10.144 1.621 1.00 0.68 H new ATOM 0 HB2 PRO A 30 0.139 12.966 1.235 1.00 0.81 H new ATOM 0 HB3 PRO A 30 0.040 12.039 2.719 1.00 0.81 H new ATOM 0 HG2 PRO A 30 2.435 12.264 1.489 1.00 1.04 H new ATOM 0 HG3 PRO A 30 1.987 10.717 2.178 1.00 1.04 H new ATOM 0 HD2 PRO A 30 1.826 11.611 -0.730 1.00 0.70 H new ATOM 0 HD3 PRO A 30 2.357 10.065 -0.098 1.00 0.70 H new ATOM 461 N PRO A 31 -2.996 11.563 1.184 1.00 0.82 N ATOM 462 CA PRO A 31 -3.127 11.040 2.553 1.00 0.86 C ATOM 463 C PRO A 31 -3.512 9.547 2.636 1.00 0.83 C ATOM 464 O PRO A 31 -3.163 8.882 3.616 1.00 0.91 O ATOM 465 CB PRO A 31 -4.213 11.915 3.187 1.00 1.00 C ATOM 466 CG PRO A 31 -5.138 12.238 2.013 1.00 1.03 C ATOM 467 CD PRO A 31 -4.173 12.349 0.837 1.00 0.96 C ATOM 0 HA PRO A 31 -2.166 11.085 3.065 1.00 0.86 H new ATOM 0 HB2 PRO A 31 -4.741 11.388 3.981 1.00 1.00 H new ATOM 0 HB3 PRO A 31 -3.794 12.819 3.629 1.00 1.00 H new ATOM 0 HG2 PRO A 31 -5.878 11.454 1.855 1.00 1.03 H new ATOM 0 HG3 PRO A 31 -5.686 13.166 2.174 1.00 1.03 H new ATOM 0 HD2 PRO A 31 -4.633 11.974 -0.077 1.00 0.96 H new ATOM 0 HD3 PRO A 31 -3.903 13.389 0.655 1.00 0.96 H new ATOM 475 N SER A 32 -4.217 9.028 1.623 1.00 0.82 N ATOM 476 CA SER A 32 -4.817 7.679 1.578 1.00 0.83 C ATOM 477 C SER A 32 -4.819 7.072 0.163 1.00 0.75 C ATOM 478 O SER A 32 -5.764 6.391 -0.243 1.00 0.83 O ATOM 479 CB SER A 32 -6.239 7.709 2.161 1.00 1.03 C ATOM 480 OG SER A 32 -7.103 8.542 1.399 1.00 1.38 O ATOM 0 H SER A 32 -4.396 9.558 0.770 1.00 0.82 H new ATOM 0 HA SER A 32 -4.191 7.031 2.191 1.00 0.83 H new ATOM 0 HB2 SER A 32 -6.642 6.697 2.190 1.00 1.03 H new ATOM 0 HB3 SER A 32 -6.203 8.067 3.190 1.00 1.03 H new ATOM 0 HG SER A 32 -7.998 8.536 1.797 1.00 1.38 H new ATOM 486 N SER A 33 -3.780 7.359 -0.622 1.00 0.68 N ATOM 487 CA SER A 33 -3.645 6.969 -2.030 1.00 0.63 C ATOM 488 C SER A 33 -2.357 6.165 -2.258 1.00 0.48 C ATOM 489 O SER A 33 -1.464 6.111 -1.414 1.00 0.43 O ATOM 490 CB SER A 33 -3.675 8.216 -2.929 1.00 0.81 C ATOM 491 OG SER A 33 -4.863 8.969 -2.759 1.00 1.05 O ATOM 0 H SER A 33 -2.977 7.890 -0.284 1.00 0.68 H new ATOM 0 HA SER A 33 -4.487 6.329 -2.292 1.00 0.63 H new ATOM 0 HB2 SER A 33 -2.813 8.844 -2.705 1.00 0.81 H new ATOM 0 HB3 SER A 33 -3.585 7.912 -3.972 1.00 0.81 H new ATOM 0 HG SER A 33 -4.840 9.753 -3.347 1.00 1.05 H new ATOM 497 N CYS A 34 -2.228 5.537 -3.426 1.00 0.47 N ATOM 498 CA CYS A 34 -0.973 4.934 -3.879 1.00 0.39 C ATOM 499 C CYS A 34 -0.732 5.233 -5.366 1.00 0.51 C ATOM 500 O CYS A 34 -1.568 5.849 -6.039 1.00 0.76 O ATOM 501 CB CYS A 34 -0.992 3.441 -3.521 1.00 0.29 C ATOM 502 SG CYS A 34 0.553 2.627 -3.930 1.00 0.41 S ATOM 0 H CYS A 34 -2.995 5.431 -4.089 1.00 0.47 H new ATOM 0 HA CYS A 34 -0.117 5.374 -3.367 1.00 0.39 H new ATOM 0 HB2 CYS A 34 -1.190 3.327 -2.455 1.00 0.29 H new ATOM 0 HB3 CYS A 34 -1.810 2.952 -4.051 1.00 0.29 H new ATOM 507 N ILE A 35 0.433 4.826 -5.869 1.00 0.49 N ATOM 508 CA ILE A 35 0.810 4.897 -7.295 1.00 0.67 C ATOM 509 C ILE A 35 1.375 3.554 -7.808 1.00 0.52 C ATOM 510 O ILE A 35 1.892 3.468 -8.923 1.00 0.97 O ATOM 511 CB ILE A 35 1.726 6.108 -7.627 1.00 1.29 C ATOM 512 CG1 ILE A 35 1.612 7.295 -6.639 1.00 1.26 C ATOM 513 CG2 ILE A 35 1.403 6.594 -9.052 1.00 2.23 C ATOM 514 CD1 ILE A 35 2.451 8.525 -7.008 1.00 1.80 C ATOM 0 H ILE A 35 1.167 4.425 -5.285 1.00 0.49 H new ATOM 0 HA ILE A 35 -0.111 5.079 -7.848 1.00 0.67 H new ATOM 0 HB ILE A 35 2.752 5.752 -7.540 1.00 1.29 H new ATOM 0 HG12 ILE A 35 0.566 7.594 -6.572 1.00 1.26 H new ATOM 0 HG13 ILE A 35 1.910 6.954 -5.648 1.00 1.26 H new ATOM 0 HG21 ILE A 35 2.039 7.444 -9.299 1.00 2.23 H new ATOM 0 HG22 ILE A 35 1.585 5.787 -9.762 1.00 2.23 H new ATOM 0 HG23 ILE A 35 0.357 6.895 -9.105 1.00 2.23 H new ATOM 0 HD11 ILE A 35 2.306 9.303 -6.258 1.00 1.80 H new ATOM 0 HD12 ILE A 35 3.505 8.249 -7.045 1.00 1.80 H new ATOM 0 HD13 ILE A 35 2.139 8.899 -7.983 1.00 1.80 H new ATOM 526 N THR A 36 1.230 2.483 -7.024 1.00 0.50 N ATOM 527 CA THR A 36 1.380 1.088 -7.483 1.00 0.71 C ATOM 528 C THR A 36 0.039 0.344 -7.431 1.00 0.78 C ATOM 529 O THR A 36 -0.172 -0.591 -8.207 1.00 1.14 O ATOM 530 CB THR A 36 2.439 0.316 -6.673 1.00 1.02 C ATOM 531 OG1 THR A 36 3.376 1.169 -6.049 1.00 1.32 O ATOM 532 CG2 THR A 36 3.252 -0.624 -7.554 1.00 1.98 C ATOM 0 H THR A 36 1.001 2.556 -6.033 1.00 0.50 H new ATOM 0 HA THR A 36 1.722 1.137 -8.517 1.00 0.71 H new ATOM 0 HB THR A 36 1.865 -0.234 -5.927 1.00 1.02 H new ATOM 0 HG1 THR A 36 3.589 0.824 -5.157 1.00 1.32 H new ATOM 0 HG21 THR A 36 3.987 -1.149 -6.944 1.00 1.98 H new ATOM 0 HG22 THR A 36 2.587 -1.348 -8.024 1.00 1.98 H new ATOM 0 HG23 THR A 36 3.764 -0.048 -8.325 1.00 1.98 H new ATOM 540 N VAL A 37 -0.889 0.802 -6.576 1.00 0.62 N ATOM 541 CA VAL A 37 -2.232 0.234 -6.353 1.00 0.69 C ATOM 542 C VAL A 37 -3.325 1.317 -6.297 1.00 0.66 C ATOM 543 O VAL A 37 -3.023 2.512 -6.250 1.00 0.68 O ATOM 544 CB VAL A 37 -2.261 -0.652 -5.086 1.00 0.80 C ATOM 545 CG1 VAL A 37 -1.054 -1.591 -5.000 1.00 2.33 C ATOM 546 CG2 VAL A 37 -2.305 0.113 -3.762 1.00 1.65 C ATOM 0 H VAL A 37 -0.716 1.620 -5.991 1.00 0.62 H new ATOM 0 HA VAL A 37 -2.454 -0.396 -7.214 1.00 0.69 H new ATOM 0 HB VAL A 37 -3.193 -1.203 -5.209 1.00 0.80 H new ATOM 0 HG11 VAL A 37 -1.123 -2.190 -4.092 1.00 2.33 H new ATOM 0 HG12 VAL A 37 -1.042 -2.249 -5.869 1.00 2.33 H new ATOM 0 HG13 VAL A 37 -0.136 -1.003 -4.977 1.00 2.33 H new ATOM 0 HG21 VAL A 37 -2.323 -0.595 -2.933 1.00 1.65 H new ATOM 0 HG22 VAL A 37 -1.422 0.747 -3.679 1.00 1.65 H new ATOM 0 HG23 VAL A 37 -3.201 0.733 -3.729 1.00 1.65 H new ATOM 556 N GLU A 38 -4.598 0.913 -6.328 1.00 0.67 N ATOM 557 CA GLU A 38 -5.776 1.783 -6.161 1.00 0.68 C ATOM 558 C GLU A 38 -5.794 2.637 -4.881 1.00 0.68 C ATOM 559 O GLU A 38 -5.227 2.289 -3.848 1.00 0.81 O ATOM 560 CB GLU A 38 -7.070 0.939 -6.154 1.00 0.81 C ATOM 561 CG GLU A 38 -7.703 0.772 -7.534 1.00 1.00 C ATOM 562 CD GLU A 38 -9.097 0.130 -7.455 1.00 2.00 C ATOM 563 OE1 GLU A 38 -10.011 0.719 -6.831 1.00 2.96 O ATOM 564 OE2 GLU A 38 -9.297 -0.943 -8.068 1.00 3.14 O ATOM 0 H GLU A 38 -4.851 -0.064 -6.475 1.00 0.67 H new ATOM 0 HA GLU A 38 -5.717 2.465 -7.009 1.00 0.68 H new ATOM 0 HB2 GLU A 38 -6.848 -0.046 -5.744 1.00 0.81 H new ATOM 0 HB3 GLU A 38 -7.794 1.406 -5.486 1.00 0.81 H new ATOM 0 HG2 GLU A 38 -7.779 1.746 -8.018 1.00 1.00 H new ATOM 0 HG3 GLU A 38 -7.055 0.156 -8.158 1.00 1.00 H new ATOM 571 N SER A 39 -6.584 3.709 -4.940 1.00 0.72 N ATOM 572 CA SER A 39 -7.157 4.428 -3.795 1.00 0.77 C ATOM 573 C SER A 39 -8.636 4.032 -3.577 1.00 1.00 C ATOM 574 O SER A 39 -9.289 3.556 -4.516 1.00 1.21 O ATOM 575 CB SER A 39 -7.012 5.942 -4.014 1.00 0.84 C ATOM 576 OG SER A 39 -7.607 6.346 -5.234 1.00 1.59 O ATOM 0 H SER A 39 -6.857 4.123 -5.831 1.00 0.72 H new ATOM 0 HA SER A 39 -6.612 4.151 -2.892 1.00 0.77 H new ATOM 0 HB2 SER A 39 -7.477 6.477 -3.186 1.00 0.84 H new ATOM 0 HB3 SER A 39 -5.956 6.212 -4.015 1.00 0.84 H new ATOM 0 HG SER A 39 -7.501 7.314 -5.345 1.00 1.59 H new ATOM 582 N PRO A 40 -9.204 4.205 -2.364 1.00 1.03 N ATOM 583 CA PRO A 40 -8.538 4.566 -1.112 1.00 0.88 C ATOM 584 C PRO A 40 -7.776 3.374 -0.502 1.00 0.78 C ATOM 585 O PRO A 40 -8.181 2.215 -0.627 1.00 0.96 O ATOM 586 CB PRO A 40 -9.668 5.039 -0.195 1.00 1.06 C ATOM 587 CG PRO A 40 -10.820 4.124 -0.603 1.00 1.42 C ATOM 588 CD PRO A 40 -10.626 3.998 -2.114 1.00 1.31 C ATOM 0 HA PRO A 40 -7.781 5.336 -1.263 1.00 0.88 H new ATOM 0 HB2 PRO A 40 -9.412 4.926 0.858 1.00 1.06 H new ATOM 0 HB3 PRO A 40 -9.908 6.090 -0.353 1.00 1.06 H new ATOM 0 HG2 PRO A 40 -10.765 3.156 -0.105 1.00 1.42 H new ATOM 0 HG3 PRO A 40 -11.789 4.556 -0.353 1.00 1.42 H new ATOM 0 HD2 PRO A 40 -10.944 3.017 -2.466 1.00 1.31 H new ATOM 0 HD3 PRO A 40 -11.226 4.737 -2.646 1.00 1.31 H new ATOM 596 N ILE A 41 -6.668 3.665 0.176 1.00 0.61 N ATOM 597 CA ILE A 41 -5.727 2.681 0.734 1.00 0.65 C ATOM 598 C ILE A 41 -5.143 3.227 2.048 1.00 0.62 C ATOM 599 O ILE A 41 -5.084 4.442 2.249 1.00 0.68 O ATOM 600 CB ILE A 41 -4.687 2.344 -0.365 1.00 0.75 C ATOM 601 CG1 ILE A 41 -3.929 1.008 -0.236 1.00 1.09 C ATOM 602 CG2 ILE A 41 -3.735 3.508 -0.661 1.00 1.30 C ATOM 603 CD1 ILE A 41 -2.817 0.896 0.812 1.00 1.84 C ATOM 0 H ILE A 41 -6.385 4.627 0.362 1.00 0.61 H new ATOM 0 HA ILE A 41 -6.206 1.741 1.007 1.00 0.65 H new ATOM 0 HB ILE A 41 -5.327 2.184 -1.233 1.00 0.75 H new ATOM 0 HG12 ILE A 41 -4.663 0.230 -0.025 1.00 1.09 H new ATOM 0 HG13 ILE A 41 -3.492 0.780 -1.208 1.00 1.09 H new ATOM 0 HG21 ILE A 41 -3.030 3.213 -1.438 1.00 1.30 H new ATOM 0 HG22 ILE A 41 -4.309 4.370 -1.000 1.00 1.30 H new ATOM 0 HG23 ILE A 41 -3.188 3.770 0.245 1.00 1.30 H new ATOM 0 HD11 ILE A 41 -2.383 -0.103 0.777 1.00 1.84 H new ATOM 0 HD12 ILE A 41 -2.044 1.635 0.602 1.00 1.84 H new ATOM 0 HD13 ILE A 41 -3.232 1.077 1.804 1.00 1.84 H new ATOM 615 N SER A 42 -4.804 2.357 2.999 1.00 0.72 N ATOM 616 CA SER A 42 -4.218 2.744 4.291 1.00 0.75 C ATOM 617 C SER A 42 -2.767 3.212 4.173 1.00 0.64 C ATOM 618 O SER A 42 -1.975 2.639 3.431 1.00 0.58 O ATOM 619 CB SER A 42 -4.253 1.557 5.251 1.00 0.84 C ATOM 620 OG SER A 42 -3.830 1.964 6.537 1.00 0.99 O ATOM 0 H SER A 42 -4.928 1.350 2.897 1.00 0.72 H new ATOM 0 HA SER A 42 -4.816 3.577 4.662 1.00 0.75 H new ATOM 0 HB2 SER A 42 -5.263 1.150 5.303 1.00 0.84 H new ATOM 0 HB3 SER A 42 -3.607 0.761 4.882 1.00 0.84 H new ATOM 0 HG SER A 42 -3.638 1.174 7.084 1.00 0.99 H new ATOM 626 N GLU A 43 -2.347 4.158 5.012 1.00 0.70 N ATOM 627 CA GLU A 43 -0.931 4.522 5.144 1.00 0.67 C ATOM 628 C GLU A 43 -0.055 3.447 5.825 1.00 0.59 C ATOM 629 O GLU A 43 1.152 3.646 5.942 1.00 0.66 O ATOM 630 CB GLU A 43 -0.787 5.867 5.861 1.00 0.84 C ATOM 631 CG GLU A 43 -1.245 5.813 7.319 1.00 0.96 C ATOM 632 CD GLU A 43 -0.623 6.940 8.143 1.00 1.28 C ATOM 633 OE1 GLU A 43 -1.364 7.833 8.620 1.00 2.42 O ATOM 634 OE2 GLU A 43 0.615 6.907 8.355 1.00 1.71 O ATOM 0 H GLU A 43 -2.971 4.692 5.617 1.00 0.70 H new ATOM 0 HA GLU A 43 -0.553 4.603 4.125 1.00 0.67 H new ATOM 0 HB2 GLU A 43 0.255 6.184 5.824 1.00 0.84 H new ATOM 0 HB3 GLU A 43 -1.368 6.621 5.330 1.00 0.84 H new ATOM 0 HG2 GLU A 43 -2.332 5.886 7.363 1.00 0.96 H new ATOM 0 HG3 GLU A 43 -0.972 4.851 7.752 1.00 0.96 H new ATOM 641 N ASN A 44 -0.625 2.330 6.292 1.00 0.54 N ATOM 642 CA ASN A 44 0.091 1.280 7.034 1.00 0.54 C ATOM 643 C ASN A 44 0.094 -0.116 6.370 1.00 0.65 C ATOM 644 O ASN A 44 0.715 -1.018 6.919 1.00 1.47 O ATOM 645 CB ASN A 44 -0.429 1.238 8.488 1.00 0.72 C ATOM 646 CG ASN A 44 -1.828 0.700 8.650 1.00 1.21 C ATOM 647 OD1 ASN A 44 -2.420 0.084 7.779 1.00 1.93 O ATOM 648 ND2 ASN A 44 -2.440 1.018 9.757 1.00 1.52 N ATOM 0 H ASN A 44 -1.616 2.125 6.163 1.00 0.54 H new ATOM 0 HA ASN A 44 1.145 1.558 7.024 1.00 0.54 H new ATOM 0 HB2 ASN A 44 0.250 0.627 9.083 1.00 0.72 H new ATOM 0 HB3 ASN A 44 -0.394 2.247 8.900 1.00 0.72 H new ATOM 0 HD21 ASN A 44 -3.415 0.752 9.895 1.00 1.52 H new ATOM 0 HD22 ASN A 44 -1.944 1.533 10.484 1.00 1.52 H new ATOM 655 N GLY A 45 -0.567 -0.312 5.222 1.00 0.69 N ATOM 656 CA GLY A 45 -0.863 -1.657 4.701 1.00 0.87 C ATOM 657 C GLY A 45 0.356 -2.494 4.302 1.00 1.36 C ATOM 658 O GLY A 45 0.619 -3.537 4.898 1.00 3.02 O ATOM 0 H GLY A 45 -0.909 0.447 4.632 1.00 0.69 H new ATOM 0 HA2 GLY A 45 -1.426 -2.204 5.457 1.00 0.87 H new ATOM 0 HA3 GLY A 45 -1.512 -1.556 3.831 1.00 0.87 H new ATOM 662 N TRP A 46 1.122 -2.004 3.325 1.00 0.92 N ATOM 663 CA TRP A 46 1.977 -2.787 2.418 1.00 0.75 C ATOM 664 C TRP A 46 1.194 -3.667 1.426 1.00 0.64 C ATOM 665 O TRP A 46 0.188 -4.281 1.789 1.00 0.68 O ATOM 666 CB TRP A 46 3.085 -3.572 3.137 1.00 0.83 C ATOM 667 CG TRP A 46 4.065 -4.246 2.230 1.00 0.81 C ATOM 668 CD1 TRP A 46 5.105 -3.645 1.609 1.00 0.88 C ATOM 669 CD2 TRP A 46 4.060 -5.627 1.753 1.00 0.78 C ATOM 670 NE1 TRP A 46 5.779 -4.571 0.835 1.00 0.89 N ATOM 671 CE2 TRP A 46 5.195 -5.817 0.911 1.00 0.83 C ATOM 672 CE3 TRP A 46 3.187 -6.727 1.915 1.00 0.77 C ATOM 673 CZ2 TRP A 46 5.480 -7.052 0.308 1.00 0.85 C ATOM 674 CZ3 TRP A 46 3.450 -7.963 1.292 1.00 0.80 C ATOM 675 CH2 TRP A 46 4.603 -8.131 0.504 1.00 0.83 C ATOM 0 H TRP A 46 1.168 -1.003 3.132 1.00 0.92 H new ATOM 0 HA TRP A 46 2.482 -2.032 1.815 1.00 0.75 H new ATOM 0 HB2 TRP A 46 3.627 -2.890 3.793 1.00 0.83 H new ATOM 0 HB3 TRP A 46 2.622 -4.326 3.774 1.00 0.83 H new ATOM 0 HD1 TRP A 46 5.369 -2.602 1.703 1.00 0.88 H new ATOM 0 HE1 TRP A 46 6.606 -4.358 0.277 1.00 0.89 H new ATOM 0 HE3 TRP A 46 2.304 -6.618 2.527 1.00 0.77 H new ATOM 0 HZ2 TRP A 46 6.364 -7.171 -0.300 1.00 0.85 H new ATOM 0 HZ3 TRP A 46 2.763 -8.786 1.420 1.00 0.80 H new ATOM 0 HH2 TRP A 46 4.813 -9.088 0.050 1.00 0.83 H new ATOM 686 N CYS A 47 1.691 -3.764 0.188 1.00 0.63 N ATOM 687 CA CYS A 47 1.217 -4.666 -0.865 1.00 0.53 C ATOM 688 C CYS A 47 2.369 -5.478 -1.474 1.00 0.47 C ATOM 689 O CYS A 47 3.526 -5.060 -1.486 1.00 0.60 O ATOM 690 CB CYS A 47 0.493 -3.847 -1.942 1.00 0.56 C ATOM 691 SG CYS A 47 1.652 -3.011 -3.044 1.00 0.56 S ATOM 0 H CYS A 47 2.473 -3.187 -0.121 1.00 0.63 H new ATOM 0 HA CYS A 47 0.522 -5.382 -0.427 1.00 0.53 H new ATOM 0 HB2 CYS A 47 -0.153 -4.504 -2.525 1.00 0.56 H new ATOM 0 HB3 CYS A 47 -0.151 -3.109 -1.465 1.00 0.56 H new ATOM 696 N ARG A 48 2.042 -6.636 -2.055 1.00 0.43 N ATOM 697 CA ARG A 48 3.013 -7.500 -2.743 1.00 0.54 C ATOM 698 C ARG A 48 3.561 -6.866 -4.022 1.00 0.59 C ATOM 699 O ARG A 48 4.646 -7.252 -4.464 1.00 0.78 O ATOM 700 CB ARG A 48 2.375 -8.861 -3.068 1.00 0.68 C ATOM 701 CG ARG A 48 1.886 -9.614 -1.821 1.00 1.07 C ATOM 702 CD ARG A 48 1.223 -10.948 -2.191 1.00 2.08 C ATOM 703 NE ARG A 48 2.184 -11.902 -2.772 1.00 2.24 N ATOM 704 CZ ARG A 48 1.922 -12.818 -3.688 1.00 3.30 C ATOM 705 NH1 ARG A 48 0.732 -13.063 -4.151 1.00 4.51 N ATOM 706 NH2 ARG A 48 2.876 -13.544 -4.183 1.00 3.77 N ATOM 0 H ARG A 48 1.091 -7.005 -2.063 1.00 0.43 H new ATOM 0 HA ARG A 48 3.854 -7.637 -2.063 1.00 0.54 H new ATOM 0 HB2 ARG A 48 1.535 -8.708 -3.745 1.00 0.68 H new ATOM 0 HB3 ARG A 48 3.102 -9.479 -3.596 1.00 0.68 H new ATOM 0 HG2 ARG A 48 2.727 -9.798 -1.153 1.00 1.07 H new ATOM 0 HG3 ARG A 48 1.176 -8.993 -1.275 1.00 1.07 H new ATOM 0 HD2 ARG A 48 0.770 -11.386 -1.302 1.00 2.08 H new ATOM 0 HD3 ARG A 48 0.417 -10.767 -2.902 1.00 2.08 H new ATOM 0 HE ARG A 48 3.145 -11.850 -2.434 1.00 2.24 H new ATOM 0 HH11 ARG A 48 -0.068 -12.533 -3.806 1.00 4.51 H new ATOM 0 HH12 ARG A 48 0.599 -13.785 -4.859 1.00 4.51 H new ATOM 0 HH21 ARG A 48 3.836 -13.410 -3.866 1.00 3.77 H new ATOM 0 HH22 ARG A 48 2.666 -14.249 -4.890 1.00 3.77 H new ATOM 720 N LEU A 49 2.840 -5.908 -4.606 1.00 0.61 N ATOM 721 CA LEU A 49 3.154 -5.270 -5.889 1.00 0.81 C ATOM 722 C LEU A 49 4.116 -4.070 -5.770 1.00 0.93 C ATOM 723 O LEU A 49 4.637 -3.623 -6.791 1.00 1.25 O ATOM 724 CB LEU A 49 1.815 -4.893 -6.552 1.00 0.94 C ATOM 725 CG LEU A 49 1.844 -4.678 -8.077 1.00 1.34 C ATOM 726 CD1 LEU A 49 2.196 -5.956 -8.842 1.00 1.82 C ATOM 727 CD2 LEU A 49 0.457 -4.236 -8.545 1.00 2.54 C ATOM 0 H LEU A 49 1.988 -5.540 -4.183 1.00 0.61 H new ATOM 0 HA LEU A 49 3.704 -5.974 -6.514 1.00 0.81 H new ATOM 0 HB2 LEU A 49 1.091 -5.677 -6.331 1.00 0.94 H new ATOM 0 HB3 LEU A 49 1.447 -3.979 -6.085 1.00 0.94 H new ATOM 0 HG LEU A 49 2.607 -3.926 -8.279 1.00 1.34 H new ATOM 0 HD11 LEU A 49 2.203 -5.749 -9.912 1.00 1.82 H new ATOM 0 HD12 LEU A 49 3.182 -6.305 -8.534 1.00 1.82 H new ATOM 0 HD13 LEU A 49 1.455 -6.725 -8.626 1.00 1.82 H new ATOM 0 HD21 LEU A 49 0.469 -4.082 -9.624 1.00 2.54 H new ATOM 0 HD22 LEU A 49 -0.273 -5.006 -8.297 1.00 2.54 H new ATOM 0 HD23 LEU A 49 0.185 -3.305 -8.048 1.00 2.54 H new ATOM 739 N TYR A 50 4.365 -3.573 -4.551 1.00 0.88 N ATOM 740 CA TYR A 50 5.132 -2.358 -4.230 1.00 1.12 C ATOM 741 C TYR A 50 6.439 -2.143 -5.028 1.00 1.40 C ATOM 742 O TYR A 50 7.108 -3.091 -5.450 1.00 1.76 O ATOM 743 CB TYR A 50 5.378 -2.290 -2.711 1.00 1.31 C ATOM 744 CG TYR A 50 6.549 -3.102 -2.172 1.00 1.33 C ATOM 745 CD1 TYR A 50 6.630 -4.491 -2.400 1.00 2.61 C ATOM 746 CD2 TYR A 50 7.559 -2.463 -1.425 1.00 1.96 C ATOM 747 CE1 TYR A 50 7.730 -5.229 -1.928 1.00 3.22 C ATOM 748 CE2 TYR A 50 8.650 -3.204 -0.928 1.00 2.48 C ATOM 749 CZ TYR A 50 8.747 -4.586 -1.195 1.00 2.76 C ATOM 750 OH TYR A 50 9.809 -5.296 -0.735 1.00 3.61 O ATOM 0 H TYR A 50 4.016 -4.035 -3.711 1.00 0.88 H new ATOM 0 HA TYR A 50 4.506 -1.527 -4.556 1.00 1.12 H new ATOM 0 HB2 TYR A 50 5.533 -1.246 -2.437 1.00 1.31 H new ATOM 0 HB3 TYR A 50 4.472 -2.621 -2.204 1.00 1.31 H new ATOM 0 HD1 TYR A 50 5.841 -4.992 -2.941 1.00 2.61 H new ATOM 0 HD2 TYR A 50 7.497 -1.402 -1.233 1.00 1.96 H new ATOM 0 HE1 TYR A 50 7.795 -6.288 -2.127 1.00 3.22 H new ATOM 0 HE2 TYR A 50 9.413 -2.713 -0.342 1.00 2.48 H new ATOM 0 HH TYR A 50 10.417 -4.699 -0.251 1.00 3.61 H new ATOM 760 N ALA A 51 6.776 -0.869 -5.257 1.00 1.74 N ATOM 761 CA ALA A 51 7.698 -0.415 -6.307 1.00 2.46 C ATOM 762 C ALA A 51 9.137 -0.980 -6.248 1.00 2.60 C ATOM 763 O ALA A 51 9.723 -1.169 -5.179 1.00 2.42 O ATOM 764 CB ALA A 51 7.720 1.122 -6.298 1.00 2.93 C ATOM 0 H ALA A 51 6.403 -0.100 -4.700 1.00 1.74 H new ATOM 0 HA ALA A 51 7.307 -0.816 -7.242 1.00 2.46 H new ATOM 0 HB1 ALA A 51 8.399 1.481 -7.071 1.00 2.93 H new ATOM 0 HB2 ALA A 51 6.717 1.501 -6.492 1.00 2.93 H new ATOM 0 HB3 ALA A 51 8.059 1.475 -5.324 1.00 2.93 H new ATOM 770 N GLY A 52 9.744 -1.146 -7.428 1.00 3.64 N ATOM 771 CA GLY A 52 11.146 -1.474 -7.622 1.00 4.36 C ATOM 772 C GLY A 52 12.012 -0.265 -7.951 1.00 4.78 C ATOM 773 O GLY A 52 11.943 0.298 -9.049 1.00 5.46 O ATOM 0 H GLY A 52 9.241 -1.049 -8.310 1.00 3.64 H new ATOM 0 HA2 GLY A 52 11.528 -1.950 -6.719 1.00 4.36 H new ATOM 0 HA3 GLY A 52 11.232 -2.203 -8.428 1.00 4.36 H new ATOM 777 N LYS A 53 12.837 0.121 -6.985 1.00 4.70 N ATOM 778 CA LYS A 53 13.750 1.271 -7.030 1.00 5.17 C ATOM 779 C LYS A 53 15.191 0.791 -7.247 1.00 5.82 C ATOM 780 O LYS A 53 15.810 0.250 -6.327 1.00 5.83 O ATOM 781 CB LYS A 53 13.581 2.090 -5.736 1.00 4.92 C ATOM 782 CG LYS A 53 12.594 3.266 -5.834 1.00 4.89 C ATOM 783 CD LYS A 53 11.261 2.972 -6.546 1.00 5.32 C ATOM 784 CE LYS A 53 10.317 4.183 -6.524 1.00 5.72 C ATOM 785 NZ LYS A 53 10.744 5.272 -7.433 1.00 6.95 N ATOM 0 H LYS A 53 12.895 -0.382 -6.100 1.00 4.70 H new ATOM 0 HA LYS A 53 13.510 1.922 -7.871 1.00 5.17 H new ATOM 0 HB2 LYS A 53 13.248 1.422 -4.942 1.00 4.92 H new ATOM 0 HB3 LYS A 53 14.556 2.477 -5.439 1.00 4.92 H new ATOM 0 HG2 LYS A 53 12.375 3.615 -4.825 1.00 4.89 H new ATOM 0 HG3 LYS A 53 13.088 4.086 -6.355 1.00 4.89 H new ATOM 0 HD2 LYS A 53 11.458 2.684 -7.579 1.00 5.32 H new ATOM 0 HD3 LYS A 53 10.773 2.123 -6.066 1.00 5.32 H new ATOM 0 HE2 LYS A 53 9.314 3.859 -6.802 1.00 5.72 H new ATOM 0 HE3 LYS A 53 10.257 4.570 -5.507 1.00 5.72 H new ATOM 0 HZ1 LYS A 53 10.067 6.060 -7.373 1.00 6.95 H new ATOM 0 HZ2 LYS A 53 11.689 5.606 -7.155 1.00 6.95 H new ATOM 0 HZ3 LYS A 53 10.776 4.916 -8.410 1.00 6.95 H new ATOM 799 N ALA A 54 15.730 0.974 -8.456 1.00 6.69 N ATOM 800 CA ALA A 54 17.101 0.583 -8.820 1.00 7.55 C ATOM 801 C ALA A 54 18.149 1.599 -8.345 1.00 8.08 C ATOM 802 O ALA A 54 19.142 1.154 -7.725 1.00 8.48 O ATOM 803 CB ALA A 54 17.175 0.295 -10.328 1.00 8.87 C ATOM 0 H ALA A 54 15.219 1.406 -9.226 1.00 6.69 H new ATOM 0 HA ALA A 54 17.351 -0.338 -8.292 1.00 7.55 H new ATOM 0 HB1 ALA A 54 18.192 0.006 -10.594 1.00 8.87 H new ATOM 0 HB2 ALA A 54 16.490 -0.515 -10.578 1.00 8.87 H new ATOM 0 HB3 ALA A 54 16.896 1.190 -10.884 1.00 8.87 H new TER 809 ALA A 54 HETATM 810 FE1 SF4 A 101 1.111 1.398 -2.204 1.00 0.31 FE HETATM 811 FE2 SF4 A 101 3.433 0.655 -1.532 1.00 0.42 FE HETATM 812 FE3 SF4 A 101 1.490 0.266 0.024 1.00 0.30 FE HETATM 813 FE4 SF4 A 101 1.853 -1.186 -1.930 1.00 0.47 FE HETATM 814 S1 SF4 A 101 3.258 -1.117 -0.210 1.00 0.52 S HETATM 815 S2 SF4 A 101 -0.107 -0.312 -1.304 1.00 0.34 S HETATM 816 S3 SF4 A 101 2.663 0.278 -3.478 1.00 0.48 S HETATM 817 S4 SF4 A 101 2.240 2.327 -0.556 1.00 0.34 S