USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=14 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 33 SER OG : rot -108:sc= 1.15 USER MOD Set 1.2: A 39 SER OG : rot 180:sc= 1.04 USER MOD Single : A 1 VAL N :NH3+ 152:sc= -0.0192 (180deg=-0.0468) 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+ 166:sc= 0.744 (180deg=0.403) USER MOD Single : A 6 SER OG : rot -170:sc= 0.527 USER MOD Single : A 7 HIS : no HD1:sc= -0.598 X(o=-0.6,f=-0.46) USER MOD Single : A 8 LYS NZ :NH3+ 163:sc=-0.00426 (180deg=-0.0836) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.15 X(o=-0.15,f=-0.047) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.869 K(o=0.87,f=-2.3!) 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= 0.445 X(o=0.44,f=-0.021) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 92:sc= 0.836 USER MOD Single : A 42 SER OG : rot 170:sc= 0.279 USER MOD Single : A 44 ASN : amide:sc= -0.0394 K(o=-0.039,f=-1.2) 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 -9.217 4.815 -19.995 1.00 7.38 N ATOM 2 CA VAL A 1 -7.832 4.578 -19.525 1.00 6.46 C ATOM 3 C VAL A 1 -7.819 3.533 -18.421 1.00 5.70 C ATOM 4 O VAL A 1 -8.776 3.428 -17.657 1.00 5.53 O ATOM 5 CB VAL A 1 -7.120 5.858 -19.061 1.00 5.91 C ATOM 6 CG1 VAL A 1 -6.641 6.668 -20.268 1.00 6.50 C ATOM 7 CG2 VAL A 1 -7.973 6.732 -18.131 1.00 6.13 C ATOM 0 H1 VAL A 1 -9.299 5.786 -20.359 1.00 7.38 H new ATOM 0 H2 VAL A 1 -9.447 4.141 -20.753 1.00 7.38 H new ATOM 0 H3 VAL A 1 -9.879 4.685 -19.204 1.00 7.38 H new ATOM 0 HA VAL A 1 -7.273 4.209 -20.384 1.00 6.46 H new ATOM 0 HB VAL A 1 -6.262 5.535 -18.472 1.00 5.91 H new ATOM 0 HG11 VAL A 1 -6.139 7.572 -19.923 1.00 6.50 H new ATOM 0 HG12 VAL A 1 -5.946 6.068 -20.856 1.00 6.50 H new ATOM 0 HG13 VAL A 1 -7.497 6.941 -20.885 1.00 6.50 H new ATOM 0 HG21 VAL A 1 -7.407 7.618 -17.844 1.00 6.13 H new ATOM 0 HG22 VAL A 1 -8.883 7.035 -18.650 1.00 6.13 H new ATOM 0 HG23 VAL A 1 -8.236 6.164 -17.239 1.00 6.13 H new ATOM 19 N THR A 2 -6.753 2.737 -18.325 1.00 5.48 N ATOM 20 CA THR A 2 -6.719 1.554 -17.452 1.00 5.09 C ATOM 21 C THR A 2 -6.375 1.949 -16.018 1.00 4.13 C ATOM 22 O THR A 2 -5.268 2.425 -15.738 1.00 4.23 O ATOM 23 CB THR A 2 -5.770 0.487 -18.010 1.00 5.64 C ATOM 24 OG1 THR A 2 -6.255 0.063 -19.266 1.00 6.50 O ATOM 25 CG2 THR A 2 -5.703 -0.768 -17.139 1.00 5.89 C ATOM 0 H THR A 2 -5.890 2.890 -18.847 1.00 5.48 H new ATOM 0 HA THR A 2 -7.714 1.109 -17.430 1.00 5.09 H new ATOM 0 HB THR A 2 -4.782 0.944 -18.057 1.00 5.64 H new ATOM 0 HG1 THR A 2 -5.656 -0.619 -19.635 1.00 6.50 H new ATOM 0 HG21 THR A 2 -5.015 -1.485 -17.587 1.00 5.89 H new ATOM 0 HG22 THR A 2 -5.351 -0.501 -16.143 1.00 5.89 H new ATOM 0 HG23 THR A 2 -6.695 -1.214 -17.066 1.00 5.89 H new ATOM 33 N LYS A 3 -7.332 1.778 -15.103 1.00 3.50 N ATOM 34 CA LYS A 3 -7.199 2.128 -13.684 1.00 2.68 C ATOM 35 C LYS A 3 -6.245 1.167 -12.967 1.00 2.31 C ATOM 36 O LYS A 3 -6.176 -0.016 -13.315 1.00 2.66 O ATOM 37 CB LYS A 3 -8.596 2.143 -13.040 1.00 2.67 C ATOM 38 CG LYS A 3 -8.636 2.941 -11.727 1.00 2.52 C ATOM 39 CD LYS A 3 -10.057 2.962 -11.152 1.00 3.00 C ATOM 40 CE LYS A 3 -10.126 3.943 -9.980 1.00 3.23 C ATOM 41 NZ LYS A 3 -11.499 4.047 -9.436 1.00 3.82 N ATOM 0 H LYS A 3 -8.244 1.383 -15.332 1.00 3.50 H new ATOM 0 HA LYS A 3 -6.762 3.122 -13.591 1.00 2.68 H new ATOM 0 HB2 LYS A 3 -9.311 2.572 -13.743 1.00 2.67 H new ATOM 0 HB3 LYS A 3 -8.914 1.118 -12.847 1.00 2.67 H new ATOM 0 HG2 LYS A 3 -7.952 2.497 -11.004 1.00 2.52 H new ATOM 0 HG3 LYS A 3 -8.294 3.961 -11.904 1.00 2.52 H new ATOM 0 HD2 LYS A 3 -10.768 3.254 -11.925 1.00 3.00 H new ATOM 0 HD3 LYS A 3 -10.340 1.963 -10.820 1.00 3.00 H new ATOM 0 HE2 LYS A 3 -9.446 3.618 -9.193 1.00 3.23 H new ATOM 0 HE3 LYS A 3 -9.788 4.926 -10.308 1.00 3.23 H new ATOM 0 HZ1 LYS A 3 -11.508 4.720 -8.643 1.00 3.82 H new ATOM 0 HZ2 LYS A 3 -12.143 4.381 -10.181 1.00 3.82 H new ATOM 0 HZ3 LYS A 3 -11.811 3.113 -9.101 1.00 3.82 H new ATOM 55 N LYS A 4 -5.540 1.675 -11.950 1.00 1.81 N ATOM 56 CA LYS A 4 -4.578 0.911 -11.138 1.00 1.46 C ATOM 57 C LYS A 4 -5.123 -0.416 -10.626 1.00 1.28 C ATOM 58 O LYS A 4 -6.324 -0.588 -10.381 1.00 1.48 O ATOM 59 CB LYS A 4 -4.082 1.761 -9.954 1.00 1.40 C ATOM 60 CG LYS A 4 -2.915 2.642 -10.385 1.00 1.65 C ATOM 61 CD LYS A 4 -1.581 1.907 -10.189 1.00 1.98 C ATOM 62 CE LYS A 4 -0.626 2.361 -11.283 1.00 2.54 C ATOM 63 NZ LYS A 4 0.789 2.024 -11.031 1.00 2.98 N ATOM 0 H LYS A 4 -5.622 2.649 -11.660 1.00 1.81 H new ATOM 0 HA LYS A 4 -3.749 0.671 -11.804 1.00 1.46 H new ATOM 0 HB2 LYS A 4 -4.895 2.382 -9.578 1.00 1.40 H new ATOM 0 HB3 LYS A 4 -3.772 1.111 -9.136 1.00 1.40 H new ATOM 0 HG2 LYS A 4 -3.031 2.922 -11.432 1.00 1.65 H new ATOM 0 HG3 LYS A 4 -2.916 3.565 -9.806 1.00 1.65 H new ATOM 0 HD2 LYS A 4 -1.166 2.128 -9.206 1.00 1.98 H new ATOM 0 HD3 LYS A 4 -1.730 0.828 -10.237 1.00 1.98 H new ATOM 0 HE2 LYS A 4 -0.932 1.910 -12.227 1.00 2.54 H new ATOM 0 HE3 LYS A 4 -0.715 3.441 -11.402 1.00 2.54 H new ATOM 0 HZ1 LYS A 4 1.336 2.147 -11.907 1.00 2.98 H new ATOM 0 HZ2 LYS A 4 1.169 2.652 -10.294 1.00 2.98 H new ATOM 0 HZ3 LYS A 4 0.859 1.036 -10.714 1.00 2.98 H new ATOM 77 N ALA A 5 -4.179 -1.326 -10.412 1.00 1.10 N ATOM 78 CA ALA A 5 -4.444 -2.628 -9.821 1.00 0.93 C ATOM 79 C ALA A 5 -5.097 -2.430 -8.449 1.00 0.77 C ATOM 80 O ALA A 5 -4.656 -1.596 -7.651 1.00 0.82 O ATOM 81 CB ALA A 5 -3.147 -3.439 -9.722 1.00 0.91 C ATOM 0 H ALA A 5 -3.198 -1.176 -10.648 1.00 1.10 H new ATOM 0 HA ALA A 5 -5.130 -3.193 -10.452 1.00 0.93 H new ATOM 0 HB1 ALA A 5 -3.359 -4.412 -9.278 1.00 0.91 H new ATOM 0 HB2 ALA A 5 -2.728 -3.579 -10.719 1.00 0.91 H new ATOM 0 HB3 ALA A 5 -2.430 -2.904 -9.099 1.00 0.91 H new ATOM 87 N SER A 6 -6.169 -3.175 -8.182 1.00 0.72 N ATOM 88 CA SER A 6 -6.822 -3.109 -6.881 1.00 0.68 C ATOM 89 C SER A 6 -5.851 -3.553 -5.792 1.00 0.55 C ATOM 90 O SER A 6 -4.990 -4.408 -5.995 1.00 0.51 O ATOM 91 CB SER A 6 -8.125 -3.914 -6.860 1.00 0.77 C ATOM 92 OG SER A 6 -7.856 -5.277 -7.092 1.00 0.72 O ATOM 0 H SER A 6 -6.598 -3.823 -8.843 1.00 0.72 H new ATOM 0 HA SER A 6 -7.103 -2.075 -6.683 1.00 0.68 H new ATOM 0 HB2 SER A 6 -8.621 -3.792 -5.897 1.00 0.77 H new ATOM 0 HB3 SER A 6 -8.808 -3.535 -7.621 1.00 0.77 H new ATOM 0 HG SER A 6 -8.698 -5.757 -7.234 1.00 0.72 H new ATOM 98 N HIS A 7 -6.015 -2.987 -4.601 1.00 0.60 N ATOM 99 CA HIS A 7 -5.320 -3.425 -3.384 1.00 0.57 C ATOM 100 C HIS A 7 -5.533 -4.925 -3.112 1.00 0.57 C ATOM 101 O HIS A 7 -4.634 -5.610 -2.633 1.00 0.65 O ATOM 102 CB HIS A 7 -5.755 -2.496 -2.235 1.00 0.87 C ATOM 103 CG HIS A 7 -7.173 -1.981 -2.344 1.00 1.05 C ATOM 104 ND1 HIS A 7 -8.331 -2.759 -2.281 1.00 1.31 N ATOM 105 CD2 HIS A 7 -7.514 -0.716 -2.722 1.00 1.30 C ATOM 106 CE1 HIS A 7 -9.346 -1.935 -2.599 1.00 1.63 C ATOM 107 NE2 HIS A 7 -8.883 -0.700 -2.853 1.00 1.60 N ATOM 0 H HIS A 7 -6.643 -2.198 -4.446 1.00 0.60 H new ATOM 0 HA HIS A 7 -4.240 -3.337 -3.497 1.00 0.57 H new ATOM 0 HB2 HIS A 7 -5.649 -3.032 -1.292 1.00 0.87 H new ATOM 0 HB3 HIS A 7 -5.075 -1.645 -2.196 1.00 0.87 H new ATOM 0 HD2 HIS A 7 -6.840 0.112 -2.886 1.00 1.30 H new ATOM 0 HE1 HIS A 7 -10.385 -2.225 -2.644 1.00 1.63 H new ATOM 0 HE2 HIS A 7 -9.450 0.111 -3.101 1.00 1.60 H new ATOM 115 N LYS A 8 -6.671 -5.451 -3.563 1.00 0.68 N ATOM 116 CA LYS A 8 -6.998 -6.883 -3.666 1.00 0.77 C ATOM 117 C LYS A 8 -6.059 -7.654 -4.602 1.00 0.67 C ATOM 118 O LYS A 8 -5.378 -8.577 -4.161 1.00 0.75 O ATOM 119 CB LYS A 8 -8.447 -7.063 -4.145 1.00 0.89 C ATOM 120 CG LYS A 8 -9.512 -6.244 -3.413 1.00 2.57 C ATOM 121 CD LYS A 8 -9.589 -6.552 -1.910 1.00 3.27 C ATOM 122 CE LYS A 8 -11.032 -6.432 -1.406 1.00 4.76 C ATOM 123 NZ LYS A 8 -11.854 -7.583 -1.848 1.00 5.04 N ATOM 0 H LYS A 8 -7.437 -4.860 -3.886 1.00 0.68 H new ATOM 0 HA LYS A 8 -6.870 -7.297 -2.666 1.00 0.77 H new ATOM 0 HB2 LYS A 8 -8.490 -6.811 -5.205 1.00 0.89 H new ATOM 0 HB3 LYS A 8 -8.707 -8.118 -4.058 1.00 0.89 H new ATOM 0 HG2 LYS A 8 -9.302 -5.183 -3.549 1.00 2.57 H new ATOM 0 HG3 LYS A 8 -10.484 -6.437 -3.867 1.00 2.57 H new ATOM 0 HD2 LYS A 8 -9.215 -7.558 -1.720 1.00 3.27 H new ATOM 0 HD3 LYS A 8 -8.948 -5.864 -1.359 1.00 3.27 H new ATOM 0 HE2 LYS A 8 -11.036 -6.376 -0.317 1.00 4.76 H new ATOM 0 HE3 LYS A 8 -11.472 -5.505 -1.774 1.00 4.76 H new ATOM 0 HZ1 LYS A 8 -12.720 -7.632 -1.273 1.00 5.04 H new ATOM 0 HZ2 LYS A 8 -12.109 -7.463 -2.849 1.00 5.04 H new ATOM 0 HZ3 LYS A 8 -11.311 -8.462 -1.732 1.00 5.04 H new ATOM 137 N ASP A 9 -6.009 -7.281 -5.882 1.00 0.60 N ATOM 138 CA ASP A 9 -5.139 -7.906 -6.902 1.00 0.66 C ATOM 139 C ASP A 9 -3.657 -7.828 -6.496 1.00 0.67 C ATOM 140 O ASP A 9 -2.911 -8.803 -6.614 1.00 0.88 O ATOM 141 CB ASP A 9 -5.346 -7.235 -8.275 1.00 0.70 C ATOM 142 CG ASP A 9 -4.959 -8.102 -9.488 1.00 1.13 C ATOM 143 OD1 ASP A 9 -3.950 -8.849 -9.438 1.00 2.19 O ATOM 144 OD2 ASP A 9 -5.674 -8.023 -10.517 1.00 1.82 O ATOM 0 H ASP A 9 -6.580 -6.522 -6.254 1.00 0.60 H new ATOM 0 HA ASP A 9 -5.418 -8.957 -6.975 1.00 0.66 H new ATOM 0 HB2 ASP A 9 -6.394 -6.951 -8.370 1.00 0.70 H new ATOM 0 HB3 ASP A 9 -4.763 -6.315 -8.304 1.00 0.70 H new ATOM 149 N ALA A 10 -3.259 -6.685 -5.934 1.00 0.51 N ATOM 150 CA ALA A 10 -1.934 -6.407 -5.386 1.00 0.52 C ATOM 151 C ALA A 10 -1.601 -7.171 -4.086 1.00 0.54 C ATOM 152 O ALA A 10 -0.483 -7.063 -3.587 1.00 0.62 O ATOM 153 CB ALA A 10 -1.835 -4.892 -5.175 1.00 0.51 C ATOM 0 H ALA A 10 -3.888 -5.887 -5.845 1.00 0.51 H new ATOM 0 HA ALA A 10 -1.193 -6.766 -6.100 1.00 0.52 H new ATOM 0 HB1 ALA A 10 -0.856 -4.645 -4.765 1.00 0.51 H new ATOM 0 HB2 ALA A 10 -1.968 -4.382 -6.129 1.00 0.51 H new ATOM 0 HB3 ALA A 10 -2.611 -4.570 -4.480 1.00 0.51 H new ATOM 159 N GLY A 11 -2.538 -7.931 -3.512 1.00 0.58 N ATOM 160 CA GLY A 11 -2.300 -8.736 -2.311 1.00 0.69 C ATOM 161 C GLY A 11 -2.053 -7.925 -1.038 1.00 0.61 C ATOM 162 O GLY A 11 -1.290 -8.360 -0.176 1.00 0.69 O ATOM 0 H GLY A 11 -3.490 -8.005 -3.871 1.00 0.58 H new ATOM 0 HA2 GLY A 11 -3.159 -9.387 -2.150 1.00 0.69 H new ATOM 0 HA3 GLY A 11 -1.440 -9.382 -2.487 1.00 0.69 H new ATOM 166 N TYR A 12 -2.667 -6.746 -0.905 1.00 0.53 N ATOM 167 CA TYR A 12 -2.524 -5.914 0.291 1.00 0.55 C ATOM 168 C TYR A 12 -3.138 -6.559 1.543 1.00 0.64 C ATOM 169 O TYR A 12 -4.038 -7.405 1.458 1.00 0.78 O ATOM 170 CB TYR A 12 -3.018 -4.471 0.064 1.00 0.59 C ATOM 171 CG TYR A 12 -4.292 -4.083 0.803 1.00 0.97 C ATOM 172 CD1 TYR A 12 -5.507 -4.744 0.529 1.00 2.22 C ATOM 173 CD2 TYR A 12 -4.253 -3.076 1.789 1.00 2.10 C ATOM 174 CE1 TYR A 12 -6.685 -4.373 1.205 1.00 2.59 C ATOM 175 CE2 TYR A 12 -5.425 -2.712 2.480 1.00 2.45 C ATOM 176 CZ TYR A 12 -6.644 -3.354 2.176 1.00 2.08 C ATOM 177 OH TYR A 12 -7.783 -3.006 2.829 1.00 2.66 O ATOM 0 H TYR A 12 -3.274 -6.344 -1.620 1.00 0.53 H new ATOM 0 HA TYR A 12 -1.454 -5.845 0.486 1.00 0.55 H new ATOM 0 HB2 TYR A 12 -2.225 -3.785 0.361 1.00 0.59 H new ATOM 0 HB3 TYR A 12 -3.182 -4.327 -1.004 1.00 0.59 H new ATOM 0 HD1 TYR A 12 -5.534 -5.538 -0.202 1.00 2.22 H new ATOM 0 HD2 TYR A 12 -3.320 -2.581 2.015 1.00 2.10 H new ATOM 0 HE1 TYR A 12 -7.618 -4.869 0.979 1.00 2.59 H new ATOM 0 HE2 TYR A 12 -5.391 -1.945 3.239 1.00 2.45 H new ATOM 0 HH TYR A 12 -7.588 -2.289 3.468 1.00 2.66 H new ATOM 187 N GLN A 13 -2.646 -6.134 2.702 1.00 0.64 N ATOM 188 CA GLN A 13 -3.099 -6.530 4.037 1.00 0.68 C ATOM 189 C GLN A 13 -3.420 -5.291 4.884 1.00 0.66 C ATOM 190 O GLN A 13 -2.928 -4.200 4.624 1.00 0.73 O ATOM 191 CB GLN A 13 -2.073 -7.473 4.706 1.00 0.67 C ATOM 192 CG GLN A 13 -0.596 -7.178 4.378 1.00 0.68 C ATOM 193 CD GLN A 13 0.375 -8.169 4.974 1.00 0.74 C ATOM 194 OE1 GLN A 13 0.198 -9.382 4.987 1.00 0.86 O ATOM 195 NE2 GLN A 13 1.458 -7.662 5.506 1.00 0.76 N ATOM 0 H GLN A 13 -1.876 -5.466 2.740 1.00 0.64 H new ATOM 0 HA GLN A 13 -4.026 -7.097 3.948 1.00 0.68 H new ATOM 0 HB2 GLN A 13 -2.206 -7.420 5.787 1.00 0.67 H new ATOM 0 HB3 GLN A 13 -2.297 -8.497 4.407 1.00 0.67 H new ATOM 0 HG2 GLN A 13 -0.470 -7.168 3.295 1.00 0.68 H new ATOM 0 HG3 GLN A 13 -0.347 -6.180 4.738 1.00 0.68 H new ATOM 0 HE21 GLN A 13 1.607 -6.653 5.496 1.00 0.76 H new ATOM 0 HE22 GLN A 13 2.153 -8.276 5.931 1.00 0.76 H new ATOM 204 N GLU A 14 -4.249 -5.446 5.916 1.00 0.66 N ATOM 205 CA GLU A 14 -4.668 -4.336 6.793 1.00 0.70 C ATOM 206 C GLU A 14 -3.587 -3.874 7.796 1.00 0.65 C ATOM 207 O GLU A 14 -3.842 -2.987 8.621 1.00 0.75 O ATOM 208 CB GLU A 14 -5.957 -4.745 7.523 1.00 0.90 C ATOM 209 CG GLU A 14 -5.655 -5.704 8.681 1.00 0.99 C ATOM 210 CD GLU A 14 -6.908 -6.450 9.141 1.00 1.35 C ATOM 211 OE1 GLU A 14 -7.837 -5.824 9.710 1.00 1.96 O ATOM 212 OE2 GLU A 14 -6.982 -7.685 8.924 1.00 2.60 O ATOM 0 H GLU A 14 -4.654 -6.346 6.174 1.00 0.66 H new ATOM 0 HA GLU A 14 -4.842 -3.469 6.155 1.00 0.70 H new ATOM 0 HB2 GLU A 14 -6.460 -3.856 7.904 1.00 0.90 H new ATOM 0 HB3 GLU A 14 -6.641 -5.222 6.821 1.00 0.90 H new ATOM 0 HG2 GLU A 14 -4.897 -6.423 8.369 1.00 0.99 H new ATOM 0 HG3 GLU A 14 -5.238 -5.144 9.518 1.00 0.99 H new ATOM 219 N SER A 15 -2.416 -4.517 7.780 1.00 0.60 N ATOM 220 CA SER A 15 -1.286 -4.205 8.661 1.00 0.55 C ATOM 221 C SER A 15 0.086 -4.599 8.077 1.00 0.72 C ATOM 222 O SER A 15 0.167 -5.597 7.349 1.00 1.16 O ATOM 223 CB SER A 15 -1.470 -4.799 10.070 1.00 0.75 C ATOM 224 OG SER A 15 -2.250 -5.989 10.104 1.00 1.23 O ATOM 0 H SER A 15 -2.222 -5.287 7.139 1.00 0.60 H new ATOM 0 HA SER A 15 -1.285 -3.118 8.743 1.00 0.55 H new ATOM 0 HB2 SER A 15 -0.488 -5.009 10.495 1.00 0.75 H new ATOM 0 HB3 SER A 15 -1.940 -4.051 10.709 1.00 0.75 H new ATOM 0 HG SER A 15 -2.321 -6.307 11.028 1.00 1.23 H new ATOM 230 N PRO A 16 1.168 -3.865 8.425 1.00 0.48 N ATOM 231 CA PRO A 16 2.495 -3.961 7.796 1.00 0.39 C ATOM 232 C PRO A 16 3.137 -5.356 7.753 1.00 0.34 C ATOM 233 O PRO A 16 2.884 -6.210 8.605 1.00 0.49 O ATOM 234 CB PRO A 16 3.394 -3.007 8.590 1.00 0.34 C ATOM 235 CG PRO A 16 2.428 -1.951 9.111 1.00 0.47 C ATOM 236 CD PRO A 16 1.161 -2.752 9.374 1.00 0.37 C ATOM 0 HA PRO A 16 2.377 -3.708 6.742 1.00 0.39 H new ATOM 0 HB2 PRO A 16 3.903 -3.522 9.405 1.00 0.34 H new ATOM 0 HB3 PRO A 16 4.167 -2.567 7.960 1.00 0.34 H new ATOM 0 HG2 PRO A 16 2.801 -1.474 10.018 1.00 0.47 H new ATOM 0 HG3 PRO A 16 2.262 -1.160 8.380 1.00 0.47 H new ATOM 0 HD2 PRO A 16 1.140 -3.118 10.401 1.00 0.37 H new ATOM 0 HD3 PRO A 16 0.275 -2.132 9.238 1.00 0.37 H new ATOM 244 N ASN A 17 4.046 -5.560 6.795 1.00 0.31 N ATOM 245 CA ASN A 17 4.857 -6.770 6.637 1.00 0.40 C ATOM 246 C ASN A 17 6.233 -6.579 7.300 1.00 0.37 C ATOM 247 O ASN A 17 7.242 -6.323 6.634 1.00 0.46 O ATOM 248 CB ASN A 17 4.913 -7.114 5.138 1.00 0.55 C ATOM 249 CG ASN A 17 5.629 -8.414 4.795 1.00 0.67 C ATOM 250 OD1 ASN A 17 6.430 -8.974 5.538 1.00 0.92 O ATOM 251 ND2 ASN A 17 5.377 -8.926 3.617 1.00 0.89 N ATOM 0 H ASN A 17 4.244 -4.859 6.081 1.00 0.31 H new ATOM 0 HA ASN A 17 4.414 -7.624 7.149 1.00 0.40 H new ATOM 0 HB2 ASN A 17 3.894 -7.168 4.756 1.00 0.55 H new ATOM 0 HB3 ASN A 17 5.407 -6.297 4.613 1.00 0.55 H new ATOM 0 HD21 ASN A 17 5.845 -9.783 3.323 1.00 0.89 H new ATOM 0 HD22 ASN A 17 4.713 -8.468 2.993 1.00 0.89 H new ATOM 258 N GLY A 18 6.268 -6.671 8.632 1.00 0.54 N ATOM 259 CA GLY A 18 7.487 -6.502 9.431 1.00 0.68 C ATOM 260 C GLY A 18 8.066 -5.092 9.294 1.00 0.64 C ATOM 261 O GLY A 18 7.521 -4.152 9.874 1.00 0.78 O ATOM 0 H GLY A 18 5.440 -6.868 9.194 1.00 0.54 H new ATOM 0 HA2 GLY A 18 7.265 -6.704 10.479 1.00 0.68 H new ATOM 0 HA3 GLY A 18 8.232 -7.233 9.116 1.00 0.68 H new ATOM 265 N ALA A 19 9.143 -4.955 8.515 1.00 0.64 N ATOM 266 CA ALA A 19 9.805 -3.683 8.224 1.00 0.72 C ATOM 267 C ALA A 19 9.240 -2.919 7.003 1.00 0.63 C ATOM 268 O ALA A 19 9.570 -1.740 6.827 1.00 0.87 O ATOM 269 CB ALA A 19 11.306 -3.965 8.073 1.00 0.96 C ATOM 0 H ALA A 19 9.590 -5.749 8.057 1.00 0.64 H new ATOM 0 HA ALA A 19 9.611 -3.007 9.057 1.00 0.72 H new ATOM 0 HB1 ALA A 19 11.831 -3.035 7.855 1.00 0.96 H new ATOM 0 HB2 ALA A 19 11.691 -4.390 9.000 1.00 0.96 H new ATOM 0 HB3 ALA A 19 11.463 -4.670 7.257 1.00 0.96 H new ATOM 275 N LYS A 20 8.405 -3.545 6.153 1.00 0.44 N ATOM 276 CA LYS A 20 7.767 -2.886 4.996 1.00 0.44 C ATOM 277 C LYS A 20 6.315 -2.503 5.287 1.00 0.34 C ATOM 278 O LYS A 20 5.528 -3.314 5.778 1.00 0.28 O ATOM 279 CB LYS A 20 7.867 -3.716 3.705 1.00 0.53 C ATOM 280 CG LYS A 20 9.286 -4.183 3.344 1.00 0.67 C ATOM 281 CD LYS A 20 9.469 -5.647 3.746 1.00 0.71 C ATOM 282 CE LYS A 20 10.921 -6.113 3.613 1.00 0.93 C ATOM 283 NZ LYS A 20 11.074 -7.497 4.117 1.00 1.65 N ATOM 0 H LYS A 20 8.152 -4.528 6.250 1.00 0.44 H new ATOM 0 HA LYS A 20 8.331 -1.968 4.828 1.00 0.44 H new ATOM 0 HB2 LYS A 20 7.226 -4.592 3.803 1.00 0.53 H new ATOM 0 HB3 LYS A 20 7.474 -3.124 2.878 1.00 0.53 H new ATOM 0 HG2 LYS A 20 9.455 -4.067 2.274 1.00 0.67 H new ATOM 0 HG3 LYS A 20 10.023 -3.562 3.853 1.00 0.67 H new ATOM 0 HD2 LYS A 20 9.140 -5.781 4.777 1.00 0.71 H new ATOM 0 HD3 LYS A 20 8.831 -6.274 3.123 1.00 0.71 H new ATOM 0 HE2 LYS A 20 11.230 -6.065 2.569 1.00 0.93 H new ATOM 0 HE3 LYS A 20 11.576 -5.443 4.170 1.00 0.93 H new ATOM 0 HZ1 LYS A 20 12.066 -7.795 4.018 1.00 1.65 H new ATOM 0 HZ2 LYS A 20 10.800 -7.534 5.119 1.00 1.65 H new ATOM 0 HZ3 LYS A 20 10.464 -8.136 3.568 1.00 1.65 H new ATOM 297 N ARG A 21 5.961 -1.270 4.926 1.00 0.38 N ATOM 298 CA ARG A 21 4.626 -0.656 5.038 1.00 0.33 C ATOM 299 C ARG A 21 4.345 0.191 3.794 1.00 0.36 C ATOM 300 O ARG A 21 5.294 0.536 3.084 1.00 0.56 O ATOM 301 CB ARG A 21 4.540 0.119 6.386 1.00 0.52 C ATOM 302 CG ARG A 21 4.097 1.598 6.379 1.00 0.45 C ATOM 303 CD ARG A 21 3.967 2.149 7.803 1.00 0.51 C ATOM 304 NE ARG A 21 3.081 3.324 7.813 1.00 0.79 N ATOM 305 CZ ARG A 21 2.962 4.243 8.746 1.00 1.61 C ATOM 306 NH1 ARG A 21 3.691 4.284 9.820 1.00 2.22 N ATOM 307 NH2 ARG A 21 2.060 5.167 8.614 1.00 2.09 N ATOM 0 H ARG A 21 6.640 -0.626 4.520 1.00 0.38 H new ATOM 0 HA ARG A 21 3.836 -1.407 5.065 1.00 0.33 H new ATOM 0 HB2 ARG A 21 3.853 -0.426 7.034 1.00 0.52 H new ATOM 0 HB3 ARG A 21 5.524 0.074 6.854 1.00 0.52 H new ATOM 0 HG2 ARG A 21 4.820 2.193 5.821 1.00 0.45 H new ATOM 0 HG3 ARG A 21 3.142 1.691 5.863 1.00 0.45 H new ATOM 0 HD2 ARG A 21 3.570 1.379 8.464 1.00 0.51 H new ATOM 0 HD3 ARG A 21 4.950 2.422 8.187 1.00 0.51 H new ATOM 0 HE ARG A 21 2.485 3.440 6.994 1.00 0.79 H new ATOM 0 HH11 ARG A 21 4.407 3.575 9.978 1.00 2.22 H new ATOM 0 HH12 ARG A 21 3.548 5.025 10.506 1.00 2.22 H new ATOM 0 HH21 ARG A 21 1.454 5.174 7.794 1.00 2.09 H new ATOM 0 HH22 ARG A 21 1.957 5.886 9.331 1.00 2.09 H new ATOM 321 N CYS A 22 3.080 0.579 3.604 1.00 0.34 N ATOM 322 CA CYS A 22 2.681 1.745 2.809 1.00 0.46 C ATOM 323 C CYS A 22 3.309 3.034 3.398 1.00 0.83 C ATOM 324 O CYS A 22 4.525 3.097 3.534 1.00 1.57 O ATOM 325 CB CYS A 22 1.148 1.758 2.674 1.00 0.45 C ATOM 326 SG CYS A 22 0.497 0.284 1.883 1.00 0.33 S ATOM 0 H CYS A 22 2.287 0.080 4.008 1.00 0.34 H new ATOM 0 HA CYS A 22 3.070 1.690 1.792 1.00 0.46 H new ATOM 0 HB2 CYS A 22 0.703 1.858 3.664 1.00 0.45 H new ATOM 0 HB3 CYS A 22 0.847 2.634 2.099 1.00 0.45 H new ATOM 331 N GLY A 23 2.532 4.043 3.797 1.00 1.08 N ATOM 332 CA GLY A 23 2.953 5.280 4.503 1.00 1.45 C ATOM 333 C GLY A 23 3.891 6.250 3.758 1.00 2.17 C ATOM 334 O GLY A 23 3.653 7.457 3.734 1.00 2.89 O ATOM 0 H GLY A 23 1.526 4.028 3.631 1.00 1.08 H new ATOM 0 HA2 GLY A 23 2.054 5.830 4.779 1.00 1.45 H new ATOM 0 HA3 GLY A 23 3.444 4.985 5.430 1.00 1.45 H new ATOM 338 N THR A 24 4.929 5.703 3.136 1.00 2.31 N ATOM 339 CA THR A 24 5.827 6.250 2.109 1.00 3.19 C ATOM 340 C THR A 24 6.166 5.172 1.057 1.00 2.90 C ATOM 341 O THR A 24 6.238 5.501 -0.133 1.00 3.93 O ATOM 342 CB THR A 24 7.137 6.780 2.715 1.00 3.91 C ATOM 343 OG1 THR A 24 7.758 5.781 3.493 1.00 3.70 O ATOM 344 CG2 THR A 24 6.933 7.990 3.624 1.00 4.75 C ATOM 0 H THR A 24 5.199 4.746 3.364 1.00 2.31 H new ATOM 0 HA THR A 24 5.300 7.080 1.638 1.00 3.19 H new ATOM 0 HB THR A 24 7.753 7.074 1.865 1.00 3.91 H new ATOM 0 HG1 THR A 24 8.591 6.132 3.871 1.00 3.70 H new ATOM 0 HG21 THR A 24 7.896 8.315 4.019 1.00 4.75 H new ATOM 0 HG22 THR A 24 6.482 8.802 3.053 1.00 4.75 H new ATOM 0 HG23 THR A 24 6.275 7.718 4.449 1.00 4.75 H new ATOM 352 N CYS A 25 6.289 3.891 1.461 1.00 1.74 N ATOM 353 CA CYS A 25 6.677 2.731 0.636 1.00 1.30 C ATOM 354 C CYS A 25 7.907 3.068 -0.221 1.00 1.01 C ATOM 355 O CYS A 25 8.747 3.888 0.166 1.00 2.13 O ATOM 356 CB CYS A 25 5.424 2.204 -0.110 1.00 1.20 C ATOM 357 SG CYS A 25 5.533 1.022 -1.494 1.00 0.54 S ATOM 0 H CYS A 25 6.109 3.624 2.429 1.00 1.74 H new ATOM 0 HA CYS A 25 7.018 1.891 1.241 1.00 1.30 H new ATOM 0 HB2 CYS A 25 4.783 1.745 0.643 1.00 1.20 H new ATOM 0 HB3 CYS A 25 4.895 3.079 -0.488 1.00 1.20 H new ATOM 362 N ARG A 26 8.001 2.469 -1.401 1.00 1.13 N ATOM 363 CA ARG A 26 8.696 3.076 -2.542 1.00 1.56 C ATOM 364 C ARG A 26 7.746 3.888 -3.435 1.00 1.23 C ATOM 365 O ARG A 26 8.234 4.707 -4.217 1.00 1.61 O ATOM 366 CB ARG A 26 9.451 1.985 -3.316 1.00 2.23 C ATOM 367 CG ARG A 26 10.614 1.307 -2.562 1.00 2.95 C ATOM 368 CD ARG A 26 11.657 2.275 -1.978 1.00 3.22 C ATOM 369 NE ARG A 26 11.331 2.681 -0.594 1.00 4.42 N ATOM 370 CZ ARG A 26 11.678 2.057 0.518 1.00 5.75 C ATOM 371 NH1 ARG A 26 12.424 0.997 0.536 1.00 6.16 N ATOM 372 NH2 ARG A 26 11.273 2.511 1.665 1.00 7.18 N ATOM 0 H ARG A 26 7.601 1.552 -1.600 1.00 1.13 H new ATOM 0 HA ARG A 26 9.423 3.797 -2.169 1.00 1.56 H new ATOM 0 HB2 ARG A 26 8.737 1.216 -3.611 1.00 2.23 H new ATOM 0 HB3 ARG A 26 9.844 2.423 -4.233 1.00 2.23 H new ATOM 0 HG2 ARG A 26 10.202 0.707 -1.751 1.00 2.95 H new ATOM 0 HG3 ARG A 26 11.118 0.620 -3.242 1.00 2.95 H new ATOM 0 HD2 ARG A 26 12.639 1.801 -1.994 1.00 3.22 H new ATOM 0 HD3 ARG A 26 11.721 3.161 -2.609 1.00 3.22 H new ATOM 0 HE ARG A 26 10.780 3.533 -0.486 1.00 4.42 H new ATOM 0 HH11 ARG A 26 12.774 0.605 -0.338 1.00 6.16 H new ATOM 0 HH12 ARG A 26 12.661 0.555 1.424 1.00 6.16 H new ATOM 0 HH21 ARG A 26 10.689 3.346 1.705 1.00 7.18 H new ATOM 0 HH22 ARG A 26 11.539 2.032 2.526 1.00 7.18 H new ATOM 386 N GLN A 27 6.426 3.688 -3.332 1.00 0.77 N ATOM 387 CA GLN A 27 5.410 4.313 -4.201 1.00 0.95 C ATOM 388 C GLN A 27 4.052 4.594 -3.494 1.00 1.07 C ATOM 389 O GLN A 27 3.005 4.609 -4.139 1.00 2.05 O ATOM 390 CB GLN A 27 5.264 3.453 -5.480 1.00 1.60 C ATOM 391 CG GLN A 27 6.333 3.639 -6.571 1.00 2.21 C ATOM 392 CD GLN A 27 6.345 5.030 -7.195 1.00 2.56 C ATOM 393 OE1 GLN A 27 5.677 5.295 -8.182 1.00 2.72 O ATOM 394 NE2 GLN A 27 7.122 5.957 -6.676 1.00 4.06 N ATOM 0 H GLN A 27 6.021 3.073 -2.626 1.00 0.77 H new ATOM 0 HA GLN A 27 5.757 5.310 -4.472 1.00 0.95 H new ATOM 0 HB2 GLN A 27 5.260 2.404 -5.184 1.00 1.60 H new ATOM 0 HB3 GLN A 27 4.290 3.664 -5.921 1.00 1.60 H new ATOM 0 HG2 GLN A 27 7.314 3.436 -6.142 1.00 2.21 H new ATOM 0 HG3 GLN A 27 6.169 2.901 -7.356 1.00 2.21 H new ATOM 0 HE21 GLN A 27 7.685 5.748 -5.851 1.00 4.06 H new ATOM 0 HE22 GLN A 27 7.161 6.885 -7.098 1.00 4.06 H new ATOM 403 N PHE A 28 4.035 4.880 -2.183 1.00 0.72 N ATOM 404 CA PHE A 28 2.819 5.392 -1.513 1.00 0.66 C ATOM 405 C PHE A 28 2.523 6.841 -1.928 1.00 0.62 C ATOM 406 O PHE A 28 3.454 7.608 -2.195 1.00 0.77 O ATOM 407 CB PHE A 28 2.963 5.332 0.014 1.00 0.65 C ATOM 408 CG PHE A 28 1.742 5.773 0.800 1.00 0.64 C ATOM 409 CD1 PHE A 28 0.621 4.932 0.899 1.00 1.88 C ATOM 410 CD2 PHE A 28 1.727 7.029 1.436 1.00 1.54 C ATOM 411 CE1 PHE A 28 -0.493 5.327 1.661 1.00 2.00 C ATOM 412 CE2 PHE A 28 0.618 7.421 2.206 1.00 1.51 C ATOM 413 CZ PHE A 28 -0.494 6.572 2.315 1.00 0.87 C ATOM 0 H PHE A 28 4.840 4.768 -1.566 1.00 0.72 H new ATOM 0 HA PHE A 28 1.992 4.753 -1.824 1.00 0.66 H new ATOM 0 HB2 PHE A 28 3.208 4.309 0.299 1.00 0.65 H new ATOM 0 HB3 PHE A 28 3.808 5.955 0.307 1.00 0.65 H new ATOM 0 HD1 PHE A 28 0.615 3.980 0.389 1.00 1.88 H new ATOM 0 HD2 PHE A 28 2.571 7.694 1.332 1.00 1.54 H new ATOM 0 HE1 PHE A 28 -1.349 4.673 1.744 1.00 2.00 H new ATOM 0 HE2 PHE A 28 0.622 8.375 2.713 1.00 1.51 H new ATOM 0 HZ PHE A 28 -1.350 6.874 2.901 1.00 0.87 H new ATOM 423 N ARG A 29 1.247 7.243 -1.890 1.00 0.56 N ATOM 424 CA ARG A 29 0.767 8.590 -2.220 1.00 0.53 C ATOM 425 C ARG A 29 0.015 9.220 -1.027 1.00 0.66 C ATOM 426 O ARG A 29 -1.140 8.869 -0.781 1.00 0.81 O ATOM 427 CB ARG A 29 -0.110 8.485 -3.481 1.00 0.56 C ATOM 428 CG ARG A 29 -0.616 9.820 -4.027 1.00 0.79 C ATOM 429 CD ARG A 29 0.523 10.773 -4.416 1.00 0.93 C ATOM 430 NE ARG A 29 -0.004 12.068 -4.871 1.00 1.23 N ATOM 431 CZ ARG A 29 0.620 13.231 -4.849 1.00 1.68 C ATOM 432 NH1 ARG A 29 1.861 13.361 -4.471 1.00 2.04 N ATOM 433 NH2 ARG A 29 -0.014 14.308 -5.203 1.00 2.05 N ATOM 0 H ARG A 29 0.491 6.614 -1.618 1.00 0.56 H new ATOM 0 HA ARG A 29 1.606 9.255 -2.425 1.00 0.53 H new ATOM 0 HB2 ARG A 29 0.461 7.983 -4.262 1.00 0.56 H new ATOM 0 HB3 ARG A 29 -0.969 7.852 -3.257 1.00 0.56 H new ATOM 0 HG2 ARG A 29 -1.244 9.636 -4.899 1.00 0.79 H new ATOM 0 HG3 ARG A 29 -1.245 10.299 -3.277 1.00 0.79 H new ATOM 0 HD2 ARG A 29 1.182 10.925 -3.561 1.00 0.93 H new ATOM 0 HD3 ARG A 29 1.124 10.323 -5.206 1.00 0.93 H new ATOM 0 HE ARG A 29 -0.954 12.068 -5.244 1.00 1.23 H new ATOM 0 HH11 ARG A 29 2.392 12.542 -4.175 1.00 2.04 H new ATOM 0 HH12 ARG A 29 2.300 14.282 -4.471 1.00 2.04 H new ATOM 0 HH21 ARG A 29 -0.989 14.253 -5.496 1.00 2.05 H new ATOM 0 HH22 ARG A 29 0.464 15.209 -5.188 1.00 2.05 H new ATOM 447 N PRO A 30 0.620 10.159 -0.276 1.00 0.79 N ATOM 448 CA PRO A 30 -0.051 10.804 0.853 1.00 0.96 C ATOM 449 C PRO A 30 -1.222 11.692 0.380 1.00 1.00 C ATOM 450 O PRO A 30 -1.128 12.290 -0.699 1.00 1.00 O ATOM 451 CB PRO A 30 1.043 11.594 1.580 1.00 1.20 C ATOM 452 CG PRO A 30 2.045 11.916 0.472 1.00 1.37 C ATOM 453 CD PRO A 30 1.965 10.691 -0.439 1.00 0.91 C ATOM 0 HA PRO A 30 -0.512 10.080 1.525 1.00 0.96 H new ATOM 0 HB2 PRO A 30 0.647 12.500 2.039 1.00 1.20 H new ATOM 0 HB3 PRO A 30 1.500 11.007 2.377 1.00 1.20 H new ATOM 0 HG2 PRO A 30 1.779 12.830 -0.058 1.00 1.37 H new ATOM 0 HG3 PRO A 30 3.051 12.059 0.868 1.00 1.37 H new ATOM 0 HD2 PRO A 30 2.154 10.964 -1.477 1.00 0.91 H new ATOM 0 HD3 PRO A 30 2.714 9.949 -0.163 1.00 0.91 H new ATOM 461 N PRO A 31 -2.307 11.831 1.167 1.00 1.09 N ATOM 462 CA PRO A 31 -2.447 11.354 2.547 1.00 1.19 C ATOM 463 C PRO A 31 -2.826 9.868 2.697 1.00 1.20 C ATOM 464 O PRO A 31 -2.430 9.255 3.689 1.00 1.38 O ATOM 465 CB PRO A 31 -3.530 12.252 3.158 1.00 1.30 C ATOM 466 CG PRO A 31 -4.420 12.601 1.966 1.00 1.26 C ATOM 467 CD PRO A 31 -3.416 12.712 0.821 1.00 1.16 C ATOM 0 HA PRO A 31 -1.481 11.415 3.049 1.00 1.19 H new ATOM 0 HB2 PRO A 31 -4.088 11.733 3.937 1.00 1.30 H new ATOM 0 HB3 PRO A 31 -3.101 13.145 3.613 1.00 1.30 H new ATOM 0 HG2 PRO A 31 -5.166 11.829 1.777 1.00 1.26 H new ATOM 0 HG3 PRO A 31 -4.960 13.535 2.123 1.00 1.26 H new ATOM 0 HD2 PRO A 31 -3.869 12.415 -0.125 1.00 1.16 H new ATOM 0 HD3 PRO A 31 -3.074 13.740 0.701 1.00 1.16 H new ATOM 475 N SER A 32 -3.580 9.282 1.761 1.00 1.12 N ATOM 476 CA SER A 32 -4.215 7.964 1.942 1.00 1.24 C ATOM 477 C SER A 32 -4.453 7.222 0.618 1.00 1.12 C ATOM 478 O SER A 32 -5.556 6.738 0.362 1.00 1.22 O ATOM 479 CB SER A 32 -5.521 8.124 2.739 1.00 1.56 C ATOM 480 OG SER A 32 -6.418 9.003 2.082 1.00 1.84 O ATOM 0 H SER A 32 -3.770 9.706 0.853 1.00 1.12 H new ATOM 0 HA SER A 32 -3.521 7.341 2.506 1.00 1.24 H new ATOM 0 HB2 SER A 32 -5.992 7.150 2.869 1.00 1.56 H new ATOM 0 HB3 SER A 32 -5.298 8.506 3.735 1.00 1.56 H new ATOM 0 HG SER A 32 -7.240 9.085 2.609 1.00 1.84 H new ATOM 486 N SER A 33 -3.442 7.153 -0.250 1.00 1.04 N ATOM 487 CA SER A 33 -3.516 6.550 -1.590 1.00 0.96 C ATOM 488 C SER A 33 -2.215 5.845 -1.977 1.00 0.69 C ATOM 489 O SER A 33 -1.203 5.971 -1.294 1.00 0.59 O ATOM 490 CB SER A 33 -3.827 7.640 -2.618 1.00 1.01 C ATOM 491 OG SER A 33 -5.167 8.043 -2.446 1.00 1.30 O ATOM 0 H SER A 33 -2.517 7.526 -0.036 1.00 1.04 H new ATOM 0 HA SER A 33 -4.307 5.800 -1.574 1.00 0.96 H new ATOM 0 HB2 SER A 33 -3.156 8.489 -2.486 1.00 1.01 H new ATOM 0 HB3 SER A 33 -3.671 7.264 -3.629 1.00 1.01 H new ATOM 0 HG SER A 33 -5.708 7.707 -3.191 1.00 1.30 H new ATOM 497 N CYS A 34 -2.214 5.110 -3.088 1.00 0.67 N ATOM 498 CA CYS A 34 -1.006 4.517 -3.661 1.00 0.49 C ATOM 499 C CYS A 34 -0.737 5.016 -5.095 1.00 0.54 C ATOM 500 O CYS A 34 -1.655 5.490 -5.780 1.00 0.76 O ATOM 501 CB CYS A 34 -1.151 3.004 -3.528 1.00 0.41 C ATOM 502 SG CYS A 34 0.407 2.250 -3.951 1.00 0.37 S ATOM 0 H CYS A 34 -3.060 4.907 -3.621 1.00 0.67 H new ATOM 0 HA CYS A 34 -0.113 4.831 -3.121 1.00 0.49 H new ATOM 0 HB2 CYS A 34 -1.437 2.738 -2.510 1.00 0.41 H new ATOM 0 HB3 CYS A 34 -1.940 2.639 -4.186 1.00 0.41 H new ATOM 507 N ILE A 35 0.524 4.948 -5.536 1.00 0.52 N ATOM 508 CA ILE A 35 0.948 5.194 -6.929 1.00 0.72 C ATOM 509 C ILE A 35 1.047 3.862 -7.685 1.00 0.69 C ATOM 510 O ILE A 35 0.664 3.800 -8.853 1.00 1.04 O ATOM 511 CB ILE A 35 2.280 5.992 -7.025 1.00 0.93 C ATOM 512 CG1 ILE A 35 2.329 7.218 -6.083 1.00 1.17 C ATOM 513 CG2 ILE A 35 2.500 6.451 -8.480 1.00 1.46 C ATOM 514 CD1 ILE A 35 3.668 7.968 -6.059 1.00 1.72 C ATOM 0 H ILE A 35 1.303 4.714 -4.921 1.00 0.52 H new ATOM 0 HA ILE A 35 0.188 5.820 -7.396 1.00 0.72 H new ATOM 0 HB ILE A 35 3.075 5.318 -6.706 1.00 0.93 H new ATOM 0 HG12 ILE A 35 1.545 7.915 -6.379 1.00 1.17 H new ATOM 0 HG13 ILE A 35 2.097 6.888 -5.070 1.00 1.17 H new ATOM 0 HG21 ILE A 35 3.433 7.010 -8.548 1.00 1.46 H new ATOM 0 HG22 ILE A 35 2.551 5.580 -9.133 1.00 1.46 H new ATOM 0 HG23 ILE A 35 1.672 7.088 -8.790 1.00 1.46 H new ATOM 0 HD11 ILE A 35 3.601 8.810 -5.370 1.00 1.72 H new ATOM 0 HD12 ILE A 35 4.458 7.292 -5.731 1.00 1.72 H new ATOM 0 HD13 ILE A 35 3.897 8.335 -7.059 1.00 1.72 H new ATOM 526 N THR A 36 1.485 2.784 -7.025 1.00 0.64 N ATOM 527 CA THR A 36 1.571 1.410 -7.566 1.00 0.88 C ATOM 528 C THR A 36 0.247 0.646 -7.504 1.00 0.85 C ATOM 529 O THR A 36 0.011 -0.237 -8.332 1.00 1.14 O ATOM 530 CB THR A 36 2.657 0.580 -6.847 1.00 1.23 C ATOM 531 OG1 THR A 36 3.129 1.227 -5.694 1.00 1.42 O ATOM 532 CG2 THR A 36 3.883 0.387 -7.733 1.00 2.69 C ATOM 0 H THR A 36 1.804 2.841 -6.058 1.00 0.64 H new ATOM 0 HA THR A 36 1.836 1.540 -8.615 1.00 0.88 H new ATOM 0 HB THR A 36 2.181 -0.369 -6.602 1.00 1.23 H new ATOM 0 HG1 THR A 36 2.606 0.936 -4.918 1.00 1.42 H new ATOM 0 HG21 THR A 36 4.629 -0.201 -7.199 1.00 2.69 H new ATOM 0 HG22 THR A 36 3.594 -0.136 -8.645 1.00 2.69 H new ATOM 0 HG23 THR A 36 4.303 1.359 -7.990 1.00 2.69 H new ATOM 540 N VAL A 37 -0.632 1.009 -6.569 1.00 0.70 N ATOM 541 CA VAL A 37 -1.905 0.336 -6.249 1.00 0.78 C ATOM 542 C VAL A 37 -3.060 1.362 -6.249 1.00 0.74 C ATOM 543 O VAL A 37 -2.858 2.549 -6.503 1.00 0.84 O ATOM 544 CB VAL A 37 -1.718 -0.430 -4.909 1.00 0.93 C ATOM 545 CG1 VAL A 37 -2.927 -1.249 -4.448 1.00 1.46 C ATOM 546 CG2 VAL A 37 -0.554 -1.431 -5.008 1.00 2.01 C ATOM 0 H VAL A 37 -0.472 1.825 -5.978 1.00 0.70 H new ATOM 0 HA VAL A 37 -2.181 -0.399 -7.005 1.00 0.78 H new ATOM 0 HB VAL A 37 -1.541 0.369 -4.188 1.00 0.93 H new ATOM 0 HG11 VAL A 37 -2.693 -1.743 -3.505 1.00 1.46 H new ATOM 0 HG12 VAL A 37 -3.783 -0.588 -4.309 1.00 1.46 H new ATOM 0 HG13 VAL A 37 -3.167 -1.999 -5.201 1.00 1.46 H new ATOM 0 HG21 VAL A 37 -0.443 -1.955 -4.059 1.00 2.01 H new ATOM 0 HG22 VAL A 37 -0.761 -2.153 -5.798 1.00 2.01 H new ATOM 0 HG23 VAL A 37 0.368 -0.896 -5.237 1.00 2.01 H new ATOM 556 N GLU A 38 -4.300 0.921 -6.049 1.00 0.82 N ATOM 557 CA GLU A 38 -5.516 1.749 -5.981 1.00 0.81 C ATOM 558 C GLU A 38 -5.538 2.895 -4.937 1.00 0.83 C ATOM 559 O GLU A 38 -4.701 3.000 -4.039 1.00 1.26 O ATOM 560 CB GLU A 38 -6.733 0.822 -5.766 1.00 1.05 C ATOM 561 CG GLU A 38 -7.577 0.660 -7.032 1.00 1.18 C ATOM 562 CD GLU A 38 -8.407 1.913 -7.339 1.00 1.92 C ATOM 563 OE1 GLU A 38 -9.659 1.813 -7.316 1.00 2.71 O ATOM 564 OE2 GLU A 38 -7.827 2.999 -7.563 1.00 3.13 O ATOM 0 H GLU A 38 -4.501 -0.071 -5.923 1.00 0.82 H new ATOM 0 HA GLU A 38 -5.546 2.276 -6.935 1.00 0.81 H new ATOM 0 HB2 GLU A 38 -6.386 -0.157 -5.437 1.00 1.05 H new ATOM 0 HB3 GLU A 38 -7.356 1.225 -4.967 1.00 1.05 H new ATOM 0 HG2 GLU A 38 -6.924 0.443 -7.877 1.00 1.18 H new ATOM 0 HG3 GLU A 38 -8.243 -0.195 -6.916 1.00 1.18 H new ATOM 571 N SER A 39 -6.550 3.760 -5.066 1.00 0.76 N ATOM 572 CA SER A 39 -6.791 4.953 -4.244 1.00 1.16 C ATOM 573 C SER A 39 -8.298 5.161 -3.987 1.00 1.59 C ATOM 574 O SER A 39 -9.061 5.156 -4.961 1.00 1.94 O ATOM 575 CB SER A 39 -6.224 6.154 -5.003 1.00 1.63 C ATOM 576 OG SER A 39 -6.686 7.383 -4.482 1.00 1.99 O ATOM 0 H SER A 39 -7.263 3.641 -5.786 1.00 0.76 H new ATOM 0 HA SER A 39 -6.309 4.836 -3.274 1.00 1.16 H new ATOM 0 HB2 SER A 39 -5.135 6.129 -4.958 1.00 1.63 H new ATOM 0 HB3 SER A 39 -6.501 6.080 -6.055 1.00 1.63 H new ATOM 0 HG SER A 39 -6.298 8.122 -4.995 1.00 1.99 H new ATOM 582 N PRO A 40 -8.758 5.410 -2.739 1.00 1.71 N ATOM 583 CA PRO A 40 -7.988 5.470 -1.486 1.00 1.40 C ATOM 584 C PRO A 40 -7.504 4.103 -0.967 1.00 1.12 C ATOM 585 O PRO A 40 -7.996 3.051 -1.387 1.00 1.48 O ATOM 586 CB PRO A 40 -8.910 6.147 -0.459 1.00 1.68 C ATOM 587 CG PRO A 40 -9.949 6.872 -1.309 1.00 3.14 C ATOM 588 CD PRO A 40 -10.100 5.916 -2.487 1.00 2.37 C ATOM 0 HA PRO A 40 -7.067 6.026 -1.661 1.00 1.40 H new ATOM 0 HB2 PRO A 40 -9.376 5.415 0.201 1.00 1.68 H new ATOM 0 HB3 PRO A 40 -8.358 6.842 0.174 1.00 1.68 H new ATOM 0 HG2 PRO A 40 -10.888 7.016 -0.775 1.00 3.14 H new ATOM 0 HG3 PRO A 40 -9.607 7.858 -1.623 1.00 3.14 H new ATOM 0 HD2 PRO A 40 -10.789 5.105 -2.251 1.00 2.37 H new ATOM 0 HD3 PRO A 40 -10.499 6.429 -3.362 1.00 2.37 H new ATOM 596 N ILE A 41 -6.550 4.128 -0.032 1.00 0.66 N ATOM 597 CA ILE A 41 -5.813 2.975 0.518 1.00 0.68 C ATOM 598 C ILE A 41 -5.466 3.208 2.016 1.00 0.78 C ATOM 599 O ILE A 41 -5.697 4.298 2.559 1.00 1.02 O ATOM 600 CB ILE A 41 -4.575 2.723 -0.399 1.00 0.60 C ATOM 601 CG1 ILE A 41 -4.357 1.249 -0.815 1.00 1.16 C ATOM 602 CG2 ILE A 41 -3.273 3.349 0.118 1.00 1.21 C ATOM 603 CD1 ILE A 41 -4.165 0.220 0.306 1.00 1.53 C ATOM 0 H ILE A 41 -6.249 5.006 0.391 1.00 0.66 H new ATOM 0 HA ILE A 41 -6.420 2.070 0.515 1.00 0.68 H new ATOM 0 HB ILE A 41 -4.848 3.256 -1.310 1.00 0.60 H new ATOM 0 HG12 ILE A 41 -5.213 0.938 -1.414 1.00 1.16 H new ATOM 0 HG13 ILE A 41 -3.482 1.208 -1.463 1.00 1.16 H new ATOM 0 HG21 ILE A 41 -2.462 3.128 -0.576 1.00 1.21 H new ATOM 0 HG22 ILE A 41 -3.396 4.429 0.200 1.00 1.21 H new ATOM 0 HG23 ILE A 41 -3.035 2.936 1.098 1.00 1.21 H new ATOM 0 HD11 ILE A 41 -4.023 -0.769 -0.129 1.00 1.53 H new ATOM 0 HD12 ILE A 41 -3.289 0.486 0.897 1.00 1.53 H new ATOM 0 HD13 ILE A 41 -5.047 0.212 0.947 1.00 1.53 H new ATOM 615 N SER A 42 -4.905 2.202 2.698 1.00 0.92 N ATOM 616 CA SER A 42 -4.343 2.324 4.055 1.00 1.10 C ATOM 617 C SER A 42 -2.923 2.894 4.033 1.00 0.88 C ATOM 618 O SER A 42 -2.074 2.454 3.268 1.00 0.72 O ATOM 619 CB SER A 42 -4.318 0.966 4.760 1.00 1.39 C ATOM 620 OG SER A 42 -3.646 1.046 6.008 1.00 1.73 O ATOM 0 H SER A 42 -4.826 1.259 2.317 1.00 0.92 H new ATOM 0 HA SER A 42 -4.990 3.011 4.600 1.00 1.10 H new ATOM 0 HB2 SER A 42 -5.338 0.616 4.916 1.00 1.39 H new ATOM 0 HB3 SER A 42 -3.823 0.232 4.124 1.00 1.39 H new ATOM 0 HG SER A 42 -3.783 0.214 6.507 1.00 1.73 H new ATOM 626 N GLU A 43 -2.615 3.820 4.939 1.00 1.00 N ATOM 627 CA GLU A 43 -1.248 4.321 5.112 1.00 0.94 C ATOM 628 C GLU A 43 -0.303 3.381 5.882 1.00 0.76 C ATOM 629 O GLU A 43 0.859 3.721 6.102 1.00 0.90 O ATOM 630 CB GLU A 43 -1.262 5.710 5.739 1.00 1.22 C ATOM 631 CG GLU A 43 -1.714 5.696 7.201 1.00 1.33 C ATOM 632 CD GLU A 43 -1.511 7.054 7.868 1.00 1.88 C ATOM 633 OE1 GLU A 43 -0.588 7.188 8.708 1.00 2.03 O ATOM 634 OE2 GLU A 43 -2.275 8.000 7.565 1.00 3.29 O ATOM 0 H GLU A 43 -3.297 4.242 5.569 1.00 1.00 H new ATOM 0 HA GLU A 43 -0.833 4.373 4.106 1.00 0.94 H new ATOM 0 HB2 GLU A 43 -0.263 6.142 5.676 1.00 1.22 H new ATOM 0 HB3 GLU A 43 -1.925 6.356 5.164 1.00 1.22 H new ATOM 0 HG2 GLU A 43 -2.767 5.418 7.254 1.00 1.33 H new ATOM 0 HG3 GLU A 43 -1.156 4.935 7.747 1.00 1.33 H new ATOM 641 N ASN A 44 -0.779 2.218 6.319 1.00 0.65 N ATOM 642 CA ASN A 44 -0.011 1.188 6.991 1.00 0.55 C ATOM 643 C ASN A 44 0.190 -0.011 6.052 1.00 0.64 C ATOM 644 O ASN A 44 1.331 -0.317 5.710 1.00 1.80 O ATOM 645 CB ASN A 44 -0.781 0.856 8.270 1.00 0.95 C ATOM 646 CG ASN A 44 -0.248 1.498 9.520 1.00 1.78 C ATOM 647 OD1 ASN A 44 0.580 2.398 9.543 1.00 3.77 O ATOM 648 ND2 ASN A 44 -0.695 0.974 10.621 1.00 1.99 N ATOM 0 H ASN A 44 -1.760 1.961 6.206 1.00 0.65 H new ATOM 0 HA ASN A 44 0.996 1.509 7.257 1.00 0.55 H new ATOM 0 HB2 ASN A 44 -1.820 1.159 8.139 1.00 0.95 H new ATOM 0 HB3 ASN A 44 -0.779 -0.225 8.406 1.00 0.95 H new ATOM 0 HD21 ASN A 44 -0.356 1.312 11.521 1.00 1.99 H new ATOM 0 HD22 ASN A 44 -1.385 0.224 10.585 1.00 1.99 H new ATOM 655 N GLY A 45 -0.914 -0.603 5.585 1.00 0.77 N ATOM 656 CA GLY A 45 -1.001 -1.508 4.433 1.00 0.80 C ATOM 657 C GLY A 45 0.128 -2.537 4.260 1.00 1.23 C ATOM 658 O GLY A 45 0.214 -3.515 5.002 1.00 2.91 O ATOM 0 H GLY A 45 -1.822 -0.456 6.025 1.00 0.77 H new ATOM 0 HA2 GLY A 45 -1.944 -2.050 4.500 1.00 0.80 H new ATOM 0 HA3 GLY A 45 -1.046 -0.901 3.529 1.00 0.80 H new ATOM 662 N TRP A 46 0.994 -2.272 3.277 1.00 0.76 N ATOM 663 CA TRP A 46 1.847 -3.209 2.532 1.00 0.58 C ATOM 664 C TRP A 46 1.094 -4.099 1.528 1.00 0.47 C ATOM 665 O TRP A 46 0.056 -4.681 1.855 1.00 0.39 O ATOM 666 CB TRP A 46 2.771 -4.044 3.423 1.00 0.53 C ATOM 667 CG TRP A 46 3.787 -4.818 2.642 1.00 0.58 C ATOM 668 CD1 TRP A 46 4.955 -4.331 2.169 1.00 0.75 C ATOM 669 CD2 TRP A 46 3.679 -6.172 2.103 1.00 0.55 C ATOM 670 NE1 TRP A 46 5.617 -5.316 1.461 1.00 0.80 N ATOM 671 CE2 TRP A 46 4.872 -6.470 1.385 1.00 0.68 C ATOM 672 CE3 TRP A 46 2.672 -7.161 2.107 1.00 0.58 C ATOM 673 CZ2 TRP A 46 5.074 -7.702 0.747 1.00 0.75 C ATOM 674 CZ3 TRP A 46 2.846 -8.381 1.426 1.00 0.75 C ATOM 675 CH2 TRP A 46 4.046 -8.655 0.747 1.00 0.79 C ATOM 0 H TRP A 46 1.129 -1.314 2.953 1.00 0.76 H new ATOM 0 HA TRP A 46 2.480 -2.549 1.940 1.00 0.58 H new ATOM 0 HB2 TRP A 46 3.283 -3.386 4.125 1.00 0.53 H new ATOM 0 HB3 TRP A 46 2.171 -4.735 4.014 1.00 0.53 H new ATOM 0 HD1 TRP A 46 5.316 -3.325 2.321 1.00 0.75 H new ATOM 0 HE1 TRP A 46 6.542 -5.202 1.047 1.00 0.80 H new ATOM 0 HE3 TRP A 46 1.752 -6.979 2.642 1.00 0.58 H new ATOM 0 HZ2 TRP A 46 6.014 -7.915 0.260 1.00 0.75 H new ATOM 0 HZ3 TRP A 46 2.051 -9.112 1.425 1.00 0.75 H new ATOM 0 HH2 TRP A 46 4.175 -9.594 0.229 1.00 0.79 H new ATOM 686 N CYS A 47 1.671 -4.265 0.331 1.00 0.65 N ATOM 687 CA CYS A 47 1.220 -5.165 -0.732 1.00 0.56 C ATOM 688 C CYS A 47 2.380 -5.898 -1.436 1.00 0.57 C ATOM 689 O CYS A 47 3.565 -5.590 -1.269 1.00 0.67 O ATOM 690 CB CYS A 47 0.428 -4.333 -1.747 1.00 0.51 C ATOM 691 SG CYS A 47 1.555 -3.452 -2.844 1.00 0.46 S ATOM 0 H CYS A 47 2.509 -3.747 0.067 1.00 0.65 H new ATOM 0 HA CYS A 47 0.601 -5.942 -0.285 1.00 0.56 H new ATOM 0 HB2 CYS A 47 -0.225 -4.982 -2.330 1.00 0.51 H new ATOM 0 HB3 CYS A 47 -0.213 -3.622 -1.225 1.00 0.51 H new ATOM 696 N ARG A 48 2.025 -6.847 -2.310 1.00 0.58 N ATOM 697 CA ARG A 48 2.956 -7.582 -3.181 1.00 0.81 C ATOM 698 C ARG A 48 3.402 -6.765 -4.413 1.00 0.85 C ATOM 699 O ARG A 48 4.200 -7.272 -5.199 1.00 1.26 O ATOM 700 CB ARG A 48 2.353 -8.949 -3.571 1.00 0.96 C ATOM 701 CG ARG A 48 2.037 -9.822 -2.339 1.00 1.07 C ATOM 702 CD ARG A 48 1.478 -11.205 -2.704 1.00 2.00 C ATOM 703 NE ARG A 48 2.480 -12.097 -3.323 1.00 2.32 N ATOM 704 CZ ARG A 48 3.410 -12.813 -2.710 1.00 2.84 C ATOM 705 NH1 ARG A 48 3.605 -12.769 -1.421 1.00 3.85 N ATOM 706 NH2 ARG A 48 4.165 -13.604 -3.411 1.00 3.48 N ATOM 0 H ARG A 48 1.055 -7.135 -2.436 1.00 0.58 H new ATOM 0 HA ARG A 48 3.868 -7.760 -2.611 1.00 0.81 H new ATOM 0 HB2 ARG A 48 1.440 -8.790 -4.145 1.00 0.96 H new ATOM 0 HB3 ARG A 48 3.050 -9.479 -4.220 1.00 0.96 H new ATOM 0 HG2 ARG A 48 2.945 -9.948 -1.749 1.00 1.07 H new ATOM 0 HG3 ARG A 48 1.317 -9.301 -1.708 1.00 1.07 H new ATOM 0 HD2 ARG A 48 1.086 -11.680 -1.804 1.00 2.00 H new ATOM 0 HD3 ARG A 48 0.640 -11.081 -3.390 1.00 2.00 H new ATOM 0 HE ARG A 48 2.452 -12.170 -4.340 1.00 2.32 H new ATOM 0 HH11 ARG A 48 3.027 -12.163 -0.838 1.00 3.85 H new ATOM 0 HH12 ARG A 48 4.335 -13.341 -0.996 1.00 3.85 H new ATOM 0 HH21 ARG A 48 4.038 -13.668 -4.421 1.00 3.48 H new ATOM 0 HH22 ARG A 48 4.885 -14.161 -2.951 1.00 3.48 H new ATOM 720 N LEU A 49 2.917 -5.529 -4.603 1.00 0.64 N ATOM 721 CA LEU A 49 3.232 -4.649 -5.748 1.00 0.84 C ATOM 722 C LEU A 49 4.217 -3.510 -5.423 1.00 0.85 C ATOM 723 O LEU A 49 4.684 -2.845 -6.353 1.00 1.18 O ATOM 724 CB LEU A 49 1.919 -4.120 -6.366 1.00 1.08 C ATOM 725 CG LEU A 49 1.409 -4.886 -7.603 1.00 1.35 C ATOM 726 CD1 LEU A 49 2.234 -4.550 -8.849 1.00 2.14 C ATOM 727 CD2 LEU A 49 1.407 -6.407 -7.428 1.00 2.03 C ATOM 0 H LEU A 49 2.272 -5.096 -3.943 1.00 0.64 H new ATOM 0 HA LEU A 49 3.762 -5.258 -6.481 1.00 0.84 H new ATOM 0 HB2 LEU A 49 1.143 -4.144 -5.601 1.00 1.08 H new ATOM 0 HB3 LEU A 49 2.063 -3.075 -6.642 1.00 1.08 H new ATOM 0 HG LEU A 49 0.377 -4.556 -7.726 1.00 1.35 H new ATOM 0 HD11 LEU A 49 1.848 -5.107 -9.702 1.00 2.14 H new ATOM 0 HD12 LEU A 49 2.167 -3.481 -9.053 1.00 2.14 H new ATOM 0 HD13 LEU A 49 3.276 -4.822 -8.680 1.00 2.14 H new ATOM 0 HD21 LEU A 49 1.036 -6.878 -8.338 1.00 2.03 H new ATOM 0 HD22 LEU A 49 2.422 -6.752 -7.229 1.00 2.03 H new ATOM 0 HD23 LEU A 49 0.762 -6.676 -6.592 1.00 2.03 H new ATOM 739 N TYR A 50 4.579 -3.343 -4.145 1.00 0.70 N ATOM 740 CA TYR A 50 5.700 -2.545 -3.621 1.00 0.76 C ATOM 741 C TYR A 50 6.875 -2.453 -4.618 1.00 1.14 C ATOM 742 O TYR A 50 7.406 -3.473 -5.085 1.00 1.67 O ATOM 743 CB TYR A 50 6.137 -3.225 -2.315 1.00 1.15 C ATOM 744 CG TYR A 50 7.212 -2.548 -1.484 1.00 1.42 C ATOM 745 CD1 TYR A 50 8.573 -2.841 -1.708 1.00 2.48 C ATOM 746 CD2 TYR A 50 6.843 -1.723 -0.404 1.00 2.59 C ATOM 747 CE1 TYR A 50 9.558 -2.337 -0.837 1.00 3.26 C ATOM 748 CE2 TYR A 50 7.825 -1.212 0.467 1.00 3.69 C ATOM 749 CZ TYR A 50 9.183 -1.534 0.263 1.00 3.66 C ATOM 750 OH TYR A 50 10.117 -1.096 1.146 1.00 4.83 O ATOM 0 H TYR A 50 4.059 -3.795 -3.393 1.00 0.70 H new ATOM 0 HA TYR A 50 5.384 -1.516 -3.453 1.00 0.76 H new ATOM 0 HB2 TYR A 50 5.254 -3.341 -1.687 1.00 1.15 H new ATOM 0 HB3 TYR A 50 6.487 -4.227 -2.561 1.00 1.15 H new ATOM 0 HD1 TYR A 50 8.861 -3.454 -2.550 1.00 2.48 H new ATOM 0 HD2 TYR A 50 5.803 -1.481 -0.243 1.00 2.59 H new ATOM 0 HE1 TYR A 50 10.600 -2.564 -1.010 1.00 3.26 H new ATOM 0 HE2 TYR A 50 7.538 -0.574 1.290 1.00 3.69 H new ATOM 0 HH TYR A 50 9.684 -0.556 1.839 1.00 4.83 H new ATOM 760 N ALA A 51 7.253 -1.228 -4.997 1.00 1.43 N ATOM 761 CA ALA A 51 8.117 -0.986 -6.157 1.00 2.19 C ATOM 762 C ALA A 51 9.587 -1.404 -5.946 1.00 2.41 C ATOM 763 O ALA A 51 10.139 -1.306 -4.850 1.00 2.36 O ATOM 764 CB ALA A 51 7.990 0.477 -6.594 1.00 2.75 C ATOM 0 H ALA A 51 6.969 -0.378 -4.510 1.00 1.43 H new ATOM 0 HA ALA A 51 7.766 -1.634 -6.960 1.00 2.19 H new ATOM 0 HB1 ALA A 51 8.632 0.656 -7.456 1.00 2.75 H new ATOM 0 HB2 ALA A 51 6.955 0.688 -6.863 1.00 2.75 H new ATOM 0 HB3 ALA A 51 8.292 1.129 -5.775 1.00 2.75 H new ATOM 770 N GLY A 52 10.254 -1.796 -7.037 1.00 3.40 N ATOM 771 CA GLY A 52 11.627 -2.325 -7.086 1.00 4.17 C ATOM 772 C GLY A 52 12.771 -1.349 -6.793 1.00 4.23 C ATOM 773 O GLY A 52 13.938 -1.685 -6.990 1.00 4.68 O ATOM 0 H GLY A 52 9.829 -1.751 -7.963 1.00 3.40 H new ATOM 0 HA2 GLY A 52 11.696 -3.148 -6.375 1.00 4.17 H new ATOM 0 HA3 GLY A 52 11.790 -2.747 -8.078 1.00 4.17 H new ATOM 777 N LYS A 53 12.436 -0.143 -6.337 1.00 4.28 N ATOM 778 CA LYS A 53 13.322 0.987 -5.976 1.00 4.47 C ATOM 779 C LYS A 53 14.113 0.769 -4.662 1.00 4.42 C ATOM 780 O LYS A 53 14.431 1.726 -3.956 1.00 4.91 O ATOM 781 CB LYS A 53 12.477 2.283 -5.976 1.00 5.08 C ATOM 782 CG LYS A 53 12.384 3.008 -7.327 1.00 5.93 C ATOM 783 CD LYS A 53 11.868 2.155 -8.493 1.00 6.71 C ATOM 784 CE LYS A 53 11.680 3.055 -9.719 1.00 7.95 C ATOM 785 NZ LYS A 53 11.281 2.287 -10.919 1.00 9.50 N ATOM 0 H LYS A 53 11.456 0.100 -6.195 1.00 4.28 H new ATOM 0 HA LYS A 53 14.109 1.069 -6.726 1.00 4.47 H new ATOM 0 HB2 LYS A 53 11.468 2.039 -5.643 1.00 5.08 H new ATOM 0 HB3 LYS A 53 12.897 2.971 -5.242 1.00 5.08 H new ATOM 0 HG2 LYS A 53 11.730 3.872 -7.213 1.00 5.93 H new ATOM 0 HG3 LYS A 53 13.372 3.388 -7.586 1.00 5.93 H new ATOM 0 HD2 LYS A 53 12.574 1.355 -8.717 1.00 6.71 H new ATOM 0 HD3 LYS A 53 10.924 1.681 -8.225 1.00 6.71 H new ATOM 0 HE2 LYS A 53 10.922 3.808 -9.502 1.00 7.95 H new ATOM 0 HE3 LYS A 53 12.609 3.588 -9.923 1.00 7.95 H new ATOM 0 HZ1 LYS A 53 11.165 2.936 -11.724 1.00 9.50 H new ATOM 0 HZ2 LYS A 53 12.016 1.586 -11.143 1.00 9.50 H new ATOM 0 HZ3 LYS A 53 10.381 1.799 -10.735 1.00 9.50 H new ATOM 799 N ALA A 54 14.426 -0.490 -4.345 1.00 4.93 N ATOM 800 CA ALA A 54 14.980 -0.981 -3.072 1.00 5.78 C ATOM 801 C ALA A 54 14.249 -0.411 -1.840 1.00 6.79 C ATOM 802 O ALA A 54 13.105 -0.857 -1.597 1.00 7.55 O ATOM 803 CB ALA A 54 16.509 -0.831 -3.087 1.00 6.13 C ATOM 0 H ALA A 54 14.291 -1.248 -5.014 1.00 4.93 H new ATOM 0 HA ALA A 54 14.787 -2.049 -2.972 1.00 5.78 H new ATOM 0 HB1 ALA A 54 16.919 -1.194 -2.145 1.00 6.13 H new ATOM 0 HB2 ALA A 54 16.923 -1.411 -3.911 1.00 6.13 H new ATOM 0 HB3 ALA A 54 16.770 0.219 -3.216 1.00 6.13 H new TER 809 ALA A 54 HETATM 810 FE1 SF4 A 101 1.021 1.067 -2.231 1.00 0.26 FE HETATM 811 FE2 SF4 A 101 3.410 0.285 -1.486 1.00 0.25 FE HETATM 812 FE3 SF4 A 101 1.297 0.019 -0.059 1.00 0.24 FE HETATM 813 FE4 SF4 A 101 1.551 -1.516 -1.865 1.00 0.30 FE HETATM 814 S1 SF4 A 101 2.956 -1.479 -0.164 1.00 0.30 S HETATM 815 S2 SF4 A 101 -0.357 -0.496 -1.306 1.00 0.28 S HETATM 816 S3 SF4 A 101 2.536 -0.218 -3.413 1.00 0.32 S HETATM 817 S4 SF4 A 101 2.168 2.012 -0.621 1.00 0.27 S