USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=15 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 20 LYS NZ :NH3+ 143:sc= 0.184 (180deg=0) USER MOD Set 1.2: A 50 TYR OH : rot 166:sc= 0.213 USER MOD Set 2.1: A 42 SER OG : rot -111:sc= 1.19 USER MOD Set 2.2: A 44 ASN : amide:sc= 1.12 K(o=2.3,f=-5.2!) USER MOD Set 3.1: A 27 GLN : amide:sc= 0.656 K(o=2.7,f=0.74) USER MOD Set 3.2: A 36 THR OG1 : rot 110:sc= 2 USER MOD Set 4.1: A 13 GLN : amide:sc= 0.298 K(o=0.3,f=-0.22) USER MOD Set 4.2: A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 1 VAL N :NH3+ -115:sc= -0.111 (180deg=-0.199) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 133:sc= 0.747 (180deg=-0.473!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0.291 USER MOD Single : A 7 HIS : no HD1:sc= -0.435 K(o=-0.43,f=-1.5) 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 17 ASN : amide:sc= 0.381 K(o=0.38,f=-0.7) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 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 39 SER OG : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0377) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -8.168 8.767 -18.547 1.00 5.48 N ATOM 2 CA VAL A 1 -8.306 7.417 -19.156 1.00 5.58 C ATOM 3 C VAL A 1 -7.610 6.308 -18.360 1.00 4.62 C ATOM 4 O VAL A 1 -8.157 5.209 -18.249 1.00 4.76 O ATOM 5 CB VAL A 1 -7.909 7.364 -20.641 1.00 6.58 C ATOM 6 CG1 VAL A 1 -8.841 8.242 -21.483 1.00 7.71 C ATOM 7 CG2 VAL A 1 -6.462 7.785 -20.932 1.00 7.02 C ATOM 0 H1 VAL A 1 -9.103 9.111 -18.249 1.00 5.48 H new ATOM 0 H2 VAL A 1 -7.540 8.712 -17.720 1.00 5.48 H new ATOM 0 H3 VAL A 1 -7.764 9.423 -19.245 1.00 5.48 H new ATOM 0 HA VAL A 1 -9.377 7.218 -19.107 1.00 5.58 H new ATOM 0 HB VAL A 1 -8.000 6.312 -20.911 1.00 6.58 H new ATOM 0 HG11 VAL A 1 -8.542 8.190 -22.530 1.00 7.71 H new ATOM 0 HG12 VAL A 1 -9.866 7.887 -21.380 1.00 7.71 H new ATOM 0 HG13 VAL A 1 -8.778 9.274 -21.139 1.00 7.71 H new ATOM 0 HG21 VAL A 1 -6.272 7.717 -22.003 1.00 7.02 H new ATOM 0 HG22 VAL A 1 -6.308 8.812 -20.601 1.00 7.02 H new ATOM 0 HG23 VAL A 1 -5.777 7.126 -20.399 1.00 7.02 H new ATOM 19 N THR A 2 -6.405 6.543 -17.834 1.00 4.14 N ATOM 20 CA THR A 2 -5.548 5.549 -17.157 1.00 3.66 C ATOM 21 C THR A 2 -5.967 5.312 -15.696 1.00 3.23 C ATOM 22 O THR A 2 -6.421 6.243 -15.026 1.00 3.76 O ATOM 23 CB THR A 2 -4.074 5.995 -17.227 1.00 4.31 C ATOM 24 OG1 THR A 2 -3.736 6.288 -18.568 1.00 5.13 O ATOM 25 CG2 THR A 2 -3.075 4.937 -16.760 1.00 4.53 C ATOM 0 H THR A 2 -5.976 7.468 -17.866 1.00 4.14 H new ATOM 0 HA THR A 2 -5.669 4.601 -17.680 1.00 3.66 H new ATOM 0 HB THR A 2 -4.004 6.856 -16.562 1.00 4.31 H new ATOM 0 HG1 THR A 2 -2.800 6.573 -18.614 1.00 5.13 H new ATOM 0 HG21 THR A 2 -2.062 5.332 -16.842 1.00 4.53 H new ATOM 0 HG22 THR A 2 -3.280 4.676 -15.722 1.00 4.53 H new ATOM 0 HG23 THR A 2 -3.169 4.048 -17.383 1.00 4.53 H new ATOM 33 N LYS A 3 -5.794 4.075 -15.203 1.00 2.80 N ATOM 34 CA LYS A 3 -6.043 3.668 -13.804 1.00 2.38 C ATOM 35 C LYS A 3 -5.048 2.595 -13.332 1.00 2.02 C ATOM 36 O LYS A 3 -4.815 1.625 -14.066 1.00 2.04 O ATOM 37 CB LYS A 3 -7.492 3.138 -13.688 1.00 2.49 C ATOM 38 CG LYS A 3 -8.229 3.561 -12.408 1.00 2.63 C ATOM 39 CD LYS A 3 -8.662 5.034 -12.472 1.00 3.57 C ATOM 40 CE LYS A 3 -9.650 5.411 -11.363 1.00 3.89 C ATOM 41 NZ LYS A 3 -9.018 5.467 -10.029 1.00 4.47 N ATOM 0 H LYS A 3 -5.466 3.303 -15.783 1.00 2.80 H new ATOM 0 HA LYS A 3 -5.905 4.538 -13.162 1.00 2.38 H new ATOM 0 HB2 LYS A 3 -8.061 3.485 -14.550 1.00 2.49 H new ATOM 0 HB3 LYS A 3 -7.471 2.049 -13.736 1.00 2.49 H new ATOM 0 HG2 LYS A 3 -9.105 2.928 -12.265 1.00 2.63 H new ATOM 0 HG3 LYS A 3 -7.581 3.408 -11.545 1.00 2.63 H new ATOM 0 HD2 LYS A 3 -7.780 5.671 -12.399 1.00 3.57 H new ATOM 0 HD3 LYS A 3 -9.118 5.232 -13.442 1.00 3.57 H new ATOM 0 HE2 LYS A 3 -10.093 6.380 -11.591 1.00 3.89 H new ATOM 0 HE3 LYS A 3 -10.463 4.685 -11.345 1.00 3.89 H new ATOM 0 HZ1 LYS A 3 -9.306 6.341 -9.545 1.00 4.47 H new ATOM 0 HZ2 LYS A 3 -9.319 4.645 -9.467 1.00 4.47 H new ATOM 0 HZ3 LYS A 3 -7.983 5.454 -10.134 1.00 4.47 H new ATOM 55 N LYS A 4 -4.517 2.693 -12.104 1.00 1.82 N ATOM 56 CA LYS A 4 -3.671 1.655 -11.474 1.00 1.52 C ATOM 57 C LYS A 4 -4.408 0.352 -11.196 1.00 1.30 C ATOM 58 O LYS A 4 -5.627 0.242 -11.333 1.00 1.39 O ATOM 59 CB LYS A 4 -3.030 2.192 -10.175 1.00 1.50 C ATOM 60 CG LYS A 4 -1.862 3.111 -10.504 1.00 1.81 C ATOM 61 CD LYS A 4 -0.559 2.398 -10.885 1.00 2.13 C ATOM 62 CE LYS A 4 0.450 3.491 -11.224 1.00 2.90 C ATOM 63 NZ LYS A 4 1.600 2.989 -12.013 1.00 3.33 N ATOM 0 H LYS A 4 -4.663 3.507 -11.507 1.00 1.82 H new ATOM 0 HA LYS A 4 -2.893 1.420 -12.200 1.00 1.52 H new ATOM 0 HB2 LYS A 4 -3.774 2.733 -9.591 1.00 1.50 H new ATOM 0 HB3 LYS A 4 -2.685 1.360 -9.560 1.00 1.50 H new ATOM 0 HG2 LYS A 4 -2.154 3.764 -11.326 1.00 1.81 H new ATOM 0 HG3 LYS A 4 -1.669 3.750 -9.642 1.00 1.81 H new ATOM 0 HD2 LYS A 4 -0.200 1.780 -10.062 1.00 2.13 H new ATOM 0 HD3 LYS A 4 -0.714 1.736 -11.737 1.00 2.13 H new ATOM 0 HE2 LYS A 4 -0.051 4.281 -11.784 1.00 2.90 H new ATOM 0 HE3 LYS A 4 0.817 3.939 -10.301 1.00 2.90 H new ATOM 0 HZ1 LYS A 4 2.252 3.774 -12.214 1.00 3.33 H new ATOM 0 HZ2 LYS A 4 2.099 2.255 -11.471 1.00 3.33 H new ATOM 0 HZ3 LYS A 4 1.257 2.586 -12.908 1.00 3.33 H new ATOM 77 N ALA A 5 -3.613 -0.634 -10.805 1.00 1.12 N ATOM 78 CA ALA A 5 -4.094 -1.933 -10.320 1.00 0.94 C ATOM 79 C ALA A 5 -4.888 -1.788 -9.011 1.00 0.82 C ATOM 80 O ALA A 5 -4.650 -0.855 -8.236 1.00 0.85 O ATOM 81 CB ALA A 5 -2.913 -2.894 -10.137 1.00 0.89 C ATOM 0 H ALA A 5 -2.596 -0.559 -10.814 1.00 1.12 H new ATOM 0 HA ALA A 5 -4.773 -2.345 -11.067 1.00 0.94 H new ATOM 0 HB1 ALA A 5 -3.279 -3.856 -9.777 1.00 0.89 H new ATOM 0 HB2 ALA A 5 -2.406 -3.033 -11.092 1.00 0.89 H new ATOM 0 HB3 ALA A 5 -2.214 -2.477 -9.412 1.00 0.89 H new ATOM 87 N SER A 6 -5.797 -2.724 -8.719 1.00 0.76 N ATOM 88 CA SER A 6 -6.424 -2.737 -7.398 1.00 0.74 C ATOM 89 C SER A 6 -5.443 -3.224 -6.330 1.00 0.66 C ATOM 90 O SER A 6 -4.591 -4.089 -6.543 1.00 0.56 O ATOM 91 CB SER A 6 -7.763 -3.479 -7.364 1.00 0.80 C ATOM 92 OG SER A 6 -7.602 -4.880 -7.340 1.00 0.77 O ATOM 0 H SER A 6 -6.106 -3.458 -9.356 1.00 0.76 H new ATOM 0 HA SER A 6 -6.678 -1.704 -7.160 1.00 0.74 H new ATOM 0 HB2 SER A 6 -8.326 -3.166 -6.485 1.00 0.80 H new ATOM 0 HB3 SER A 6 -8.353 -3.199 -8.237 1.00 0.80 H new ATOM 0 HG SER A 6 -8.482 -5.310 -7.317 1.00 0.77 H new ATOM 98 N HIS A 7 -5.595 -2.650 -5.145 1.00 0.81 N ATOM 99 CA HIS A 7 -4.913 -3.029 -3.902 1.00 0.81 C ATOM 100 C HIS A 7 -5.120 -4.514 -3.557 1.00 0.65 C ATOM 101 O HIS A 7 -4.197 -5.197 -3.111 1.00 0.65 O ATOM 102 CB HIS A 7 -5.440 -2.083 -2.809 1.00 1.15 C ATOM 103 CG HIS A 7 -6.898 -1.714 -2.975 1.00 1.20 C ATOM 104 ND1 HIS A 7 -7.967 -2.614 -2.959 1.00 1.47 N ATOM 105 CD2 HIS A 7 -7.345 -0.512 -3.447 1.00 1.32 C ATOM 106 CE1 HIS A 7 -9.048 -1.916 -3.345 1.00 1.70 C ATOM 107 NE2 HIS A 7 -8.699 -0.656 -3.652 1.00 1.58 N ATOM 0 H HIS A 7 -6.231 -1.864 -5.011 1.00 0.81 H new ATOM 0 HA HIS A 7 -3.833 -2.923 -4.003 1.00 0.81 H new ATOM 0 HB2 HIS A 7 -5.302 -2.554 -1.836 1.00 1.15 H new ATOM 0 HB3 HIS A 7 -4.841 -1.172 -2.810 1.00 1.15 H new ATOM 0 HD2 HIS A 7 -6.754 0.374 -3.624 1.00 1.32 H new ATOM 0 HE1 HIS A 7 -10.052 -2.311 -3.400 1.00 1.70 H new ATOM 0 HE2 HIS A 7 -9.332 0.073 -3.982 1.00 1.58 H new ATOM 115 N LYS A 8 -6.309 -5.035 -3.867 1.00 0.75 N ATOM 116 CA LYS A 8 -6.674 -6.455 -3.809 1.00 0.81 C ATOM 117 C LYS A 8 -5.830 -7.331 -4.739 1.00 0.64 C ATOM 118 O LYS A 8 -5.195 -8.274 -4.266 1.00 0.70 O ATOM 119 CB LYS A 8 -8.172 -6.577 -4.102 1.00 1.03 C ATOM 120 CG LYS A 8 -8.701 -7.996 -3.882 1.00 1.55 C ATOM 121 CD LYS A 8 -8.713 -8.408 -2.400 1.00 2.24 C ATOM 122 CE LYS A 8 -9.472 -9.722 -2.221 1.00 3.03 C ATOM 123 NZ LYS A 8 -9.448 -10.180 -0.813 1.00 3.92 N ATOM 0 H LYS A 8 -7.083 -4.450 -4.181 1.00 0.75 H new ATOM 0 HA LYS A 8 -6.461 -6.832 -2.809 1.00 0.81 H new ATOM 0 HB2 LYS A 8 -8.721 -5.885 -3.463 1.00 1.03 H new ATOM 0 HB3 LYS A 8 -8.362 -6.278 -5.133 1.00 1.03 H new ATOM 0 HG2 LYS A 8 -9.713 -8.067 -4.282 1.00 1.55 H new ATOM 0 HG3 LYS A 8 -8.086 -8.699 -4.444 1.00 1.55 H new ATOM 0 HD2 LYS A 8 -7.691 -8.518 -2.038 1.00 2.24 H new ATOM 0 HD3 LYS A 8 -9.180 -7.626 -1.802 1.00 2.24 H new ATOM 0 HE2 LYS A 8 -10.505 -9.593 -2.544 1.00 3.03 H new ATOM 0 HE3 LYS A 8 -9.031 -10.487 -2.860 1.00 3.03 H new ATOM 0 HZ1 LYS A 8 -9.973 -11.074 -0.730 1.00 3.92 H new ATOM 0 HZ2 LYS A 8 -8.463 -10.327 -0.513 1.00 3.92 H new ATOM 0 HZ3 LYS A 8 -9.891 -9.461 -0.206 1.00 3.92 H new ATOM 137 N ASP A 9 -5.790 -7.015 -6.035 1.00 0.53 N ATOM 138 CA ASP A 9 -4.929 -7.683 -7.038 1.00 0.52 C ATOM 139 C ASP A 9 -3.448 -7.697 -6.600 1.00 0.52 C ATOM 140 O ASP A 9 -2.761 -8.722 -6.664 1.00 0.79 O ATOM 141 CB ASP A 9 -5.067 -6.952 -8.387 1.00 0.59 C ATOM 142 CG ASP A 9 -4.858 -7.822 -9.629 1.00 1.07 C ATOM 143 OD1 ASP A 9 -5.502 -7.514 -10.661 1.00 2.00 O ATOM 144 OD2 ASP A 9 -4.033 -8.768 -9.630 1.00 2.38 O ATOM 0 H ASP A 9 -6.364 -6.273 -6.434 1.00 0.53 H new ATOM 0 HA ASP A 9 -5.254 -8.719 -7.134 1.00 0.52 H new ATOM 0 HB2 ASP A 9 -6.060 -6.506 -8.439 1.00 0.59 H new ATOM 0 HB3 ASP A 9 -4.348 -6.133 -8.413 1.00 0.59 H new ATOM 149 N ALA A 10 -2.991 -6.565 -6.058 1.00 0.39 N ATOM 150 CA ALA A 10 -1.657 -6.343 -5.507 1.00 0.43 C ATOM 151 C ALA A 10 -1.379 -7.021 -4.148 1.00 0.45 C ATOM 152 O ALA A 10 -0.284 -6.875 -3.602 1.00 0.56 O ATOM 153 CB ALA A 10 -1.469 -4.828 -5.426 1.00 0.45 C ATOM 0 H ALA A 10 -3.578 -5.733 -5.989 1.00 0.39 H new ATOM 0 HA ALA A 10 -0.932 -6.818 -6.167 1.00 0.43 H new ATOM 0 HB1 ALA A 10 -0.483 -4.605 -5.019 1.00 0.45 H new ATOM 0 HB2 ALA A 10 -1.556 -4.397 -6.423 1.00 0.45 H new ATOM 0 HB3 ALA A 10 -2.234 -4.401 -4.778 1.00 0.45 H new ATOM 159 N GLY A 11 -2.338 -7.757 -3.580 1.00 0.48 N ATOM 160 CA GLY A 11 -2.141 -8.523 -2.351 1.00 0.63 C ATOM 161 C GLY A 11 -1.975 -7.671 -1.092 1.00 0.57 C ATOM 162 O GLY A 11 -1.120 -7.979 -0.258 1.00 0.70 O ATOM 0 H GLY A 11 -3.279 -7.837 -3.965 1.00 0.48 H new ATOM 0 HA2 GLY A 11 -2.992 -9.190 -2.213 1.00 0.63 H new ATOM 0 HA3 GLY A 11 -1.259 -9.152 -2.468 1.00 0.63 H new ATOM 166 N TYR A 12 -2.752 -6.594 -0.947 1.00 0.50 N ATOM 167 CA TYR A 12 -2.767 -5.782 0.278 1.00 0.53 C ATOM 168 C TYR A 12 -3.364 -6.472 1.511 1.00 0.61 C ATOM 169 O TYR A 12 -4.156 -7.419 1.416 1.00 0.78 O ATOM 170 CB TYR A 12 -3.341 -4.376 0.044 1.00 0.57 C ATOM 171 CG TYR A 12 -4.843 -4.184 0.191 1.00 1.12 C ATOM 172 CD1 TYR A 12 -5.760 -5.134 -0.308 1.00 1.95 C ATOM 173 CD2 TYR A 12 -5.326 -2.986 0.756 1.00 2.64 C ATOM 174 CE1 TYR A 12 -7.143 -4.870 -0.278 1.00 2.43 C ATOM 175 CE2 TYR A 12 -6.707 -2.710 0.770 1.00 3.30 C ATOM 176 CZ TYR A 12 -7.619 -3.647 0.237 1.00 2.71 C ATOM 177 OH TYR A 12 -8.950 -3.375 0.212 1.00 3.54 O ATOM 0 H TYR A 12 -3.387 -6.259 -1.671 1.00 0.50 H new ATOM 0 HA TYR A 12 -1.714 -5.660 0.532 1.00 0.53 H new ATOM 0 HB2 TYR A 12 -2.848 -3.694 0.737 1.00 0.57 H new ATOM 0 HB3 TYR A 12 -3.061 -4.064 -0.962 1.00 0.57 H new ATOM 0 HD1 TYR A 12 -5.399 -6.067 -0.715 1.00 1.95 H new ATOM 0 HD2 TYR A 12 -4.633 -2.275 1.181 1.00 2.64 H new ATOM 0 HE1 TYR A 12 -7.840 -5.606 -0.650 1.00 2.43 H new ATOM 0 HE2 TYR A 12 -7.068 -1.782 1.188 1.00 3.30 H new ATOM 0 HH TYR A 12 -9.111 -2.492 0.606 1.00 3.54 H new ATOM 187 N GLN A 13 -2.959 -5.973 2.677 1.00 0.59 N ATOM 188 CA GLN A 13 -3.480 -6.325 4.001 1.00 0.63 C ATOM 189 C GLN A 13 -3.793 -5.058 4.821 1.00 0.62 C ATOM 190 O GLN A 13 -3.527 -3.932 4.393 1.00 0.73 O ATOM 191 CB GLN A 13 -2.503 -7.284 4.716 1.00 0.62 C ATOM 192 CG GLN A 13 -1.048 -6.805 4.763 1.00 0.69 C ATOM 193 CD GLN A 13 -0.154 -7.686 5.608 1.00 0.79 C ATOM 194 OE1 GLN A 13 -0.404 -8.858 5.875 1.00 0.99 O ATOM 195 NE2 GLN A 13 0.930 -7.135 6.084 1.00 0.73 N ATOM 0 H GLN A 13 -2.218 -5.274 2.729 1.00 0.59 H new ATOM 0 HA GLN A 13 -4.425 -6.856 3.891 1.00 0.63 H new ATOM 0 HB2 GLN A 13 -2.852 -7.440 5.737 1.00 0.62 H new ATOM 0 HB3 GLN A 13 -2.536 -8.252 4.216 1.00 0.62 H new ATOM 0 HG2 GLN A 13 -0.653 -6.766 3.748 1.00 0.69 H new ATOM 0 HG3 GLN A 13 -1.020 -5.788 5.155 1.00 0.69 H new ATOM 0 HE21 GLN A 13 1.145 -6.162 5.867 1.00 0.73 H new ATOM 0 HE22 GLN A 13 1.562 -7.678 6.673 1.00 0.73 H new ATOM 204 N GLU A 14 -4.356 -5.221 6.019 1.00 0.63 N ATOM 205 CA GLU A 14 -4.655 -4.108 6.943 1.00 0.67 C ATOM 206 C GLU A 14 -3.419 -3.564 7.699 1.00 0.58 C ATOM 207 O GLU A 14 -3.527 -2.604 8.469 1.00 0.67 O ATOM 208 CB GLU A 14 -5.791 -4.524 7.896 1.00 0.88 C ATOM 209 CG GLU A 14 -5.423 -5.638 8.892 1.00 0.99 C ATOM 210 CD GLU A 14 -6.574 -5.944 9.861 1.00 1.26 C ATOM 211 OE1 GLU A 14 -7.647 -6.436 9.427 1.00 1.85 O ATOM 212 OE2 GLU A 14 -6.403 -5.703 11.082 1.00 2.11 O ATOM 0 H GLU A 14 -4.623 -6.135 6.386 1.00 0.63 H new ATOM 0 HA GLU A 14 -4.986 -3.264 6.338 1.00 0.67 H new ATOM 0 HB2 GLU A 14 -6.115 -3.647 8.457 1.00 0.88 H new ATOM 0 HB3 GLU A 14 -6.642 -4.855 7.301 1.00 0.88 H new ATOM 0 HG2 GLU A 14 -5.160 -6.543 8.344 1.00 0.99 H new ATOM 0 HG3 GLU A 14 -4.541 -5.341 9.459 1.00 0.99 H new ATOM 219 N SER A 15 -2.253 -4.184 7.500 1.00 0.53 N ATOM 220 CA SER A 15 -1.070 -4.073 8.370 1.00 0.48 C ATOM 221 C SER A 15 0.280 -3.934 7.641 1.00 0.56 C ATOM 222 O SER A 15 0.421 -4.318 6.477 1.00 0.96 O ATOM 223 CB SER A 15 -0.987 -5.312 9.277 1.00 0.85 C ATOM 224 OG SER A 15 -1.415 -6.474 8.579 1.00 1.24 O ATOM 0 H SER A 15 -2.097 -4.800 6.702 1.00 0.53 H new ATOM 0 HA SER A 15 -1.219 -3.147 8.925 1.00 0.48 H new ATOM 0 HB2 SER A 15 0.037 -5.447 9.624 1.00 0.85 H new ATOM 0 HB3 SER A 15 -1.607 -5.164 10.161 1.00 0.85 H new ATOM 0 HG SER A 15 -1.354 -7.252 9.171 1.00 1.24 H new ATOM 230 N PRO A 16 1.328 -3.470 8.346 1.00 0.37 N ATOM 231 CA PRO A 16 2.713 -3.636 7.913 1.00 0.36 C ATOM 232 C PRO A 16 3.148 -5.109 7.956 1.00 0.39 C ATOM 233 O PRO A 16 2.670 -5.898 8.783 1.00 0.50 O ATOM 234 CB PRO A 16 3.569 -2.790 8.863 1.00 0.36 C ATOM 235 CG PRO A 16 2.568 -1.957 9.665 1.00 0.44 C ATOM 236 CD PRO A 16 1.279 -2.779 9.622 1.00 0.39 C ATOM 0 HA PRO A 16 2.830 -3.315 6.878 1.00 0.36 H new ATOM 0 HB2 PRO A 16 4.172 -3.420 9.517 1.00 0.36 H new ATOM 0 HB3 PRO A 16 4.259 -2.153 8.310 1.00 0.36 H new ATOM 0 HG2 PRO A 16 2.908 -1.802 10.689 1.00 0.44 H new ATOM 0 HG3 PRO A 16 2.426 -0.970 9.224 1.00 0.44 H new ATOM 0 HD2 PRO A 16 1.230 -3.483 10.453 1.00 0.39 H new ATOM 0 HD3 PRO A 16 0.399 -2.140 9.693 1.00 0.39 H new ATOM 244 N ASN A 17 4.113 -5.464 7.110 1.00 0.43 N ATOM 245 CA ASN A 17 4.806 -6.750 7.105 1.00 0.51 C ATOM 246 C ASN A 17 6.303 -6.514 7.353 1.00 0.41 C ATOM 247 O ASN A 17 7.015 -6.117 6.434 1.00 0.46 O ATOM 248 CB ASN A 17 4.555 -7.438 5.751 1.00 0.69 C ATOM 249 CG ASN A 17 5.292 -8.766 5.646 1.00 0.98 C ATOM 250 OD1 ASN A 17 5.560 -9.434 6.639 1.00 1.20 O ATOM 251 ND2 ASN A 17 5.621 -9.213 4.459 1.00 1.12 N ATOM 0 H ASN A 17 4.447 -4.837 6.379 1.00 0.43 H new ATOM 0 HA ASN A 17 4.432 -7.400 7.896 1.00 0.51 H new ATOM 0 HB2 ASN A 17 3.486 -7.605 5.621 1.00 0.69 H new ATOM 0 HB3 ASN A 17 4.876 -6.780 4.944 1.00 0.69 H new ATOM 0 HD21 ASN A 17 6.096 -10.111 4.366 1.00 1.12 H new ATOM 0 HD22 ASN A 17 5.402 -8.663 3.628 1.00 1.12 H new ATOM 258 N GLY A 18 6.776 -6.732 8.583 1.00 0.68 N ATOM 259 CA GLY A 18 8.185 -6.584 8.955 1.00 0.92 C ATOM 260 C GLY A 18 8.789 -5.246 8.514 1.00 1.07 C ATOM 261 O GLY A 18 8.349 -4.176 8.943 1.00 1.29 O ATOM 0 H GLY A 18 6.181 -7.021 9.360 1.00 0.68 H new ATOM 0 HA2 GLY A 18 8.280 -6.679 10.037 1.00 0.92 H new ATOM 0 HA3 GLY A 18 8.759 -7.398 8.511 1.00 0.92 H new ATOM 265 N ALA A 19 9.776 -5.297 7.623 1.00 1.13 N ATOM 266 CA ALA A 19 10.470 -4.128 7.083 1.00 1.41 C ATOM 267 C ALA A 19 9.659 -3.323 6.037 1.00 1.32 C ATOM 268 O ALA A 19 10.185 -2.347 5.496 1.00 1.87 O ATOM 269 CB ALA A 19 11.823 -4.599 6.534 1.00 1.67 C ATOM 0 H ALA A 19 10.126 -6.177 7.245 1.00 1.13 H new ATOM 0 HA ALA A 19 10.612 -3.412 7.893 1.00 1.41 H new ATOM 0 HB1 ALA A 19 12.365 -3.747 6.123 1.00 1.67 H new ATOM 0 HB2 ALA A 19 12.406 -5.047 7.339 1.00 1.67 H new ATOM 0 HB3 ALA A 19 11.660 -5.338 5.749 1.00 1.67 H new ATOM 275 N LYS A 20 8.411 -3.711 5.719 1.00 0.71 N ATOM 276 CA LYS A 20 7.606 -3.115 4.644 1.00 0.68 C ATOM 277 C LYS A 20 6.232 -2.634 5.134 1.00 0.44 C ATOM 278 O LYS A 20 5.509 -3.351 5.826 1.00 0.28 O ATOM 279 CB LYS A 20 7.460 -4.109 3.474 1.00 0.78 C ATOM 280 CG LYS A 20 8.764 -4.793 3.016 1.00 1.03 C ATOM 281 CD LYS A 20 9.018 -6.154 3.691 1.00 0.82 C ATOM 282 CE LYS A 20 10.439 -6.671 3.453 1.00 0.99 C ATOM 283 NZ LYS A 20 10.692 -7.037 2.045 1.00 1.97 N ATOM 0 H LYS A 20 7.927 -4.461 6.212 1.00 0.71 H new ATOM 0 HA LYS A 20 8.136 -2.230 4.293 1.00 0.68 H new ATOM 0 HB2 LYS A 20 6.748 -4.882 3.763 1.00 0.78 H new ATOM 0 HB3 LYS A 20 7.029 -3.581 2.623 1.00 0.78 H new ATOM 0 HG2 LYS A 20 8.730 -4.934 1.936 1.00 1.03 H new ATOM 0 HG3 LYS A 20 9.604 -4.131 3.225 1.00 1.03 H new ATOM 0 HD2 LYS A 20 8.843 -6.062 4.763 1.00 0.82 H new ATOM 0 HD3 LYS A 20 8.302 -6.883 3.312 1.00 0.82 H new ATOM 0 HE2 LYS A 20 11.154 -5.906 3.758 1.00 0.99 H new ATOM 0 HE3 LYS A 20 10.614 -7.541 4.086 1.00 0.99 H new ATOM 0 HZ1 LYS A 20 11.666 -6.778 1.788 1.00 1.97 H new ATOM 0 HZ2 LYS A 20 10.563 -8.062 1.924 1.00 1.97 H new ATOM 0 HZ3 LYS A 20 10.025 -6.530 1.429 1.00 1.97 H new ATOM 297 N ARG A 21 5.847 -1.423 4.724 1.00 0.52 N ATOM 298 CA ARG A 21 4.508 -0.816 4.889 1.00 0.37 C ATOM 299 C ARG A 21 4.216 0.080 3.683 1.00 0.42 C ATOM 300 O ARG A 21 5.124 0.321 2.886 1.00 0.70 O ATOM 301 CB ARG A 21 4.407 -0.116 6.274 1.00 0.47 C ATOM 302 CG ARG A 21 4.295 1.422 6.332 1.00 0.43 C ATOM 303 CD ARG A 21 4.202 1.904 7.784 1.00 0.57 C ATOM 304 NE ARG A 21 3.565 3.229 7.844 1.00 0.60 N ATOM 305 CZ ARG A 21 3.629 4.108 8.823 1.00 1.22 C ATOM 306 NH1 ARG A 21 4.237 3.880 9.949 1.00 1.95 N ATOM 307 NH2 ARG A 21 3.049 5.258 8.680 1.00 1.40 N ATOM 0 H ARG A 21 6.492 -0.798 4.240 1.00 0.52 H new ATOM 0 HA ARG A 21 3.723 -1.572 4.900 1.00 0.37 H new ATOM 0 HB2 ARG A 21 3.538 -0.528 6.788 1.00 0.47 H new ATOM 0 HB3 ARG A 21 5.285 -0.403 6.852 1.00 0.47 H new ATOM 0 HG2 ARG A 21 5.162 1.873 5.849 1.00 0.43 H new ATOM 0 HG3 ARG A 21 3.415 1.749 5.778 1.00 0.43 H new ATOM 0 HD2 ARG A 21 3.628 1.190 8.375 1.00 0.57 H new ATOM 0 HD3 ARG A 21 5.199 1.952 8.223 1.00 0.57 H new ATOM 0 HE ARG A 21 3.009 3.498 7.033 1.00 0.60 H new ATOM 0 HH11 ARG A 21 4.696 2.983 10.108 1.00 1.95 H new ATOM 0 HH12 ARG A 21 4.255 4.598 10.673 1.00 1.95 H new ATOM 0 HH21 ARG A 21 2.550 5.474 7.817 1.00 1.40 H new ATOM 0 HH22 ARG A 21 3.091 5.947 9.431 1.00 1.40 H new ATOM 321 N CYS A 22 3.009 0.638 3.586 1.00 0.33 N ATOM 322 CA CYS A 22 2.770 1.859 2.815 1.00 0.45 C ATOM 323 C CYS A 22 3.548 3.061 3.418 1.00 0.78 C ATOM 324 O CYS A 22 4.766 2.991 3.544 1.00 1.60 O ATOM 325 CB CYS A 22 1.258 2.051 2.634 1.00 0.36 C ATOM 326 SG CYS A 22 0.487 0.602 1.912 1.00 0.30 S ATOM 0 H CYS A 22 2.175 0.260 4.036 1.00 0.33 H new ATOM 0 HA CYS A 22 3.176 1.777 1.807 1.00 0.45 H new ATOM 0 HB2 CYS A 22 0.800 2.264 3.600 1.00 0.36 H new ATOM 0 HB3 CYS A 22 1.075 2.916 1.997 1.00 0.36 H new ATOM 331 N GLY A 23 2.883 4.137 3.845 1.00 0.87 N ATOM 332 CA GLY A 23 3.428 5.295 4.593 1.00 1.14 C ATOM 333 C GLY A 23 4.414 6.214 3.847 1.00 1.82 C ATOM 334 O GLY A 23 4.233 7.429 3.787 1.00 2.50 O ATOM 0 H GLY A 23 1.883 4.239 3.671 1.00 0.87 H new ATOM 0 HA2 GLY A 23 2.589 5.903 4.932 1.00 1.14 H new ATOM 0 HA3 GLY A 23 3.928 4.916 5.485 1.00 1.14 H new ATOM 338 N THR A 24 5.425 5.608 3.236 1.00 1.99 N ATOM 339 CA THR A 24 6.300 6.135 2.180 1.00 2.89 C ATOM 340 C THR A 24 6.546 5.050 1.125 1.00 2.63 C ATOM 341 O THR A 24 6.476 5.347 -0.072 1.00 3.70 O ATOM 342 CB THR A 24 7.653 6.627 2.725 1.00 3.67 C ATOM 343 OG1 THR A 24 8.279 5.626 3.497 1.00 3.54 O ATOM 344 CG2 THR A 24 7.526 7.866 3.607 1.00 4.52 C ATOM 0 H THR A 24 5.681 4.652 3.484 1.00 1.99 H new ATOM 0 HA THR A 24 5.791 6.992 1.739 1.00 2.89 H new ATOM 0 HB THR A 24 8.245 6.875 1.844 1.00 3.67 H new ATOM 0 HG1 THR A 24 9.138 5.960 3.832 1.00 3.54 H new ATOM 0 HG21 THR A 24 8.513 8.164 3.960 1.00 4.52 H new ATOM 0 HG22 THR A 24 7.086 8.680 3.030 1.00 4.52 H new ATOM 0 HG23 THR A 24 6.888 7.641 4.461 1.00 4.52 H new ATOM 352 N CYS A 25 6.741 3.789 1.552 1.00 1.49 N ATOM 353 CA CYS A 25 7.054 2.622 0.716 1.00 1.13 C ATOM 354 C CYS A 25 8.265 2.953 -0.179 1.00 0.98 C ATOM 355 O CYS A 25 9.171 3.676 0.250 1.00 2.09 O ATOM 356 CB CYS A 25 5.737 2.169 0.042 1.00 1.10 C ATOM 357 SG CYS A 25 5.760 0.846 -1.191 1.00 0.66 S ATOM 0 H CYS A 25 6.681 3.547 2.541 1.00 1.49 H new ATOM 0 HA CYS A 25 7.396 1.744 1.264 1.00 1.13 H new ATOM 0 HB2 CYS A 25 5.056 1.861 0.835 1.00 1.10 H new ATOM 0 HB3 CYS A 25 5.297 3.046 -0.432 1.00 1.10 H new ATOM 362 N ARG A 26 8.257 2.515 -1.435 1.00 1.19 N ATOM 363 CA ARG A 26 8.646 3.417 -2.538 1.00 1.46 C ATOM 364 C ARG A 26 7.425 4.166 -3.090 1.00 1.05 C ATOM 365 O ARG A 26 7.571 5.207 -3.723 1.00 1.39 O ATOM 366 CB ARG A 26 9.410 2.614 -3.608 1.00 2.07 C ATOM 367 CG ARG A 26 9.820 3.456 -4.829 1.00 3.43 C ATOM 368 CD ARG A 26 10.694 2.656 -5.796 1.00 4.36 C ATOM 369 NE ARG A 26 11.276 3.526 -6.834 1.00 5.66 N ATOM 370 CZ ARG A 26 12.388 3.317 -7.509 1.00 6.85 C ATOM 371 NH1 ARG A 26 13.099 2.234 -7.423 1.00 7.31 N ATOM 372 NH2 ARG A 26 12.828 4.235 -8.309 1.00 7.99 N ATOM 0 H ARG A 26 7.995 1.571 -1.719 1.00 1.19 H new ATOM 0 HA ARG A 26 9.321 4.189 -2.169 1.00 1.46 H new ATOM 0 HB2 ARG A 26 10.304 2.182 -3.158 1.00 2.07 H new ATOM 0 HB3 ARG A 26 8.788 1.784 -3.941 1.00 2.07 H new ATOM 0 HG2 ARG A 26 8.927 3.805 -5.348 1.00 3.43 H new ATOM 0 HG3 ARG A 26 10.361 4.342 -4.496 1.00 3.43 H new ATOM 0 HD2 ARG A 26 11.492 2.161 -5.244 1.00 4.36 H new ATOM 0 HD3 ARG A 26 10.098 1.873 -6.266 1.00 4.36 H new ATOM 0 HE ARG A 26 10.764 4.380 -7.053 1.00 5.66 H new ATOM 0 HH11 ARG A 26 12.805 1.479 -6.803 1.00 7.31 H new ATOM 0 HH12 ARG A 26 13.951 2.138 -7.975 1.00 7.31 H new ATOM 0 HH21 ARG A 26 12.315 5.110 -8.412 1.00 7.99 H new ATOM 0 HH22 ARG A 26 13.688 4.083 -8.836 1.00 7.99 H new ATOM 386 N GLN A 27 6.221 3.639 -2.865 1.00 0.68 N ATOM 387 CA GLN A 27 5.061 3.885 -3.721 1.00 0.93 C ATOM 388 C GLN A 27 3.864 4.547 -3.013 1.00 0.96 C ATOM 389 O GLN A 27 2.849 4.764 -3.664 1.00 1.90 O ATOM 390 CB GLN A 27 4.662 2.532 -4.339 1.00 1.47 C ATOM 391 CG GLN A 27 5.753 1.861 -5.197 1.00 2.08 C ATOM 392 CD GLN A 27 5.825 2.390 -6.623 1.00 2.24 C ATOM 393 OE1 GLN A 27 6.650 3.227 -6.973 1.00 2.26 O ATOM 394 NE2 GLN A 27 4.973 1.895 -7.489 1.00 3.21 N ATOM 0 H GLN A 27 6.022 3.024 -2.076 1.00 0.68 H new ATOM 0 HA GLN A 27 5.348 4.613 -4.480 1.00 0.93 H new ATOM 0 HB2 GLN A 27 4.383 1.851 -3.535 1.00 1.47 H new ATOM 0 HB3 GLN A 27 3.775 2.679 -4.955 1.00 1.47 H new ATOM 0 HG2 GLN A 27 6.720 2.006 -4.716 1.00 2.08 H new ATOM 0 HG3 GLN A 27 5.569 0.787 -5.227 1.00 2.08 H new ATOM 0 HE21 GLN A 27 4.289 1.199 -7.191 1.00 3.21 H new ATOM 0 HE22 GLN A 27 4.994 2.206 -8.460 1.00 3.21 H new ATOM 403 N PHE A 28 3.926 4.901 -1.723 1.00 0.65 N ATOM 404 CA PHE A 28 2.754 5.486 -1.053 1.00 0.59 C ATOM 405 C PHE A 28 2.515 6.938 -1.486 1.00 0.60 C ATOM 406 O PHE A 28 3.469 7.673 -1.754 1.00 0.82 O ATOM 407 CB PHE A 28 2.850 5.389 0.474 1.00 0.58 C ATOM 408 CG PHE A 28 1.553 5.768 1.176 1.00 0.56 C ATOM 409 CD1 PHE A 28 0.378 5.032 0.935 1.00 1.86 C ATOM 410 CD2 PHE A 28 1.501 6.874 2.045 1.00 1.52 C ATOM 411 CE1 PHE A 28 -0.821 5.371 1.586 1.00 2.05 C ATOM 412 CE2 PHE A 28 0.304 7.207 2.705 1.00 1.46 C ATOM 413 CZ PHE A 28 -0.860 6.459 2.470 1.00 0.95 C ATOM 0 H PHE A 28 4.752 4.797 -1.133 1.00 0.65 H new ATOM 0 HA PHE A 28 1.895 4.893 -1.368 1.00 0.59 H new ATOM 0 HB2 PHE A 28 3.123 4.371 0.752 1.00 0.58 H new ATOM 0 HB3 PHE A 28 3.650 6.041 0.825 1.00 0.58 H new ATOM 0 HD1 PHE A 28 0.397 4.201 0.245 1.00 1.86 H new ATOM 0 HD2 PHE A 28 2.386 7.471 2.206 1.00 1.52 H new ATOM 0 HE1 PHE A 28 -1.714 4.792 1.405 1.00 2.05 H new ATOM 0 HE2 PHE A 28 0.281 8.039 3.393 1.00 1.46 H new ATOM 0 HZ PHE A 28 -1.782 6.720 2.968 1.00 0.95 H new ATOM 423 N ARG A 29 1.251 7.374 -1.512 1.00 0.50 N ATOM 424 CA ARG A 29 0.857 8.732 -1.905 1.00 0.57 C ATOM 425 C ARG A 29 -0.218 9.281 -0.944 1.00 0.58 C ATOM 426 O ARG A 29 -1.409 9.052 -1.163 1.00 0.60 O ATOM 427 CB ARG A 29 0.444 8.670 -3.391 1.00 0.66 C ATOM 428 CG ARG A 29 0.159 10.026 -4.041 1.00 0.89 C ATOM 429 CD ARG A 29 1.384 10.942 -3.958 1.00 1.16 C ATOM 430 NE ARG A 29 1.208 12.186 -4.722 1.00 1.38 N ATOM 431 CZ ARG A 29 1.945 13.275 -4.598 1.00 1.92 C ATOM 432 NH1 ARG A 29 2.933 13.379 -3.755 1.00 2.45 N ATOM 433 NH2 ARG A 29 1.724 14.315 -5.340 1.00 2.19 N ATOM 0 H ARG A 29 0.460 6.784 -1.256 1.00 0.50 H new ATOM 0 HA ARG A 29 1.674 9.448 -1.820 1.00 0.57 H new ATOM 0 HB2 ARG A 29 1.236 8.175 -3.952 1.00 0.66 H new ATOM 0 HB3 ARG A 29 -0.446 8.048 -3.479 1.00 0.66 H new ATOM 0 HG2 ARG A 29 -0.122 9.882 -5.084 1.00 0.89 H new ATOM 0 HG3 ARG A 29 -0.688 10.500 -3.546 1.00 0.89 H new ATOM 0 HD2 ARG A 29 1.582 11.185 -2.914 1.00 1.16 H new ATOM 0 HD3 ARG A 29 2.258 10.410 -4.333 1.00 1.16 H new ATOM 0 HE ARG A 29 0.452 12.210 -5.406 1.00 1.38 H new ATOM 0 HH11 ARG A 29 3.170 12.594 -3.148 1.00 2.45 H new ATOM 0 HH12 ARG A 29 3.469 14.245 -3.702 1.00 2.45 H new ATOM 0 HH21 ARG A 29 0.973 14.299 -6.030 1.00 2.19 H new ATOM 0 HH22 ARG A 29 2.301 15.149 -5.234 1.00 2.19 H new ATOM 447 N PRO A 30 0.168 9.983 0.143 1.00 0.80 N ATOM 448 CA PRO A 30 -0.766 10.431 1.181 1.00 0.93 C ATOM 449 C PRO A 30 -1.884 11.355 0.655 1.00 0.91 C ATOM 450 O PRO A 30 -1.644 12.095 -0.305 1.00 0.96 O ATOM 451 CB PRO A 30 0.087 11.165 2.225 1.00 1.22 C ATOM 452 CG PRO A 30 1.500 10.630 2.017 1.00 1.64 C ATOM 453 CD PRO A 30 1.538 10.303 0.525 1.00 1.05 C ATOM 0 HA PRO A 30 -1.289 9.568 1.593 1.00 0.93 H new ATOM 0 HB2 PRO A 30 0.047 12.245 2.080 1.00 1.22 H new ATOM 0 HB3 PRO A 30 -0.267 10.966 3.236 1.00 1.22 H new ATOM 0 HG2 PRO A 30 2.254 11.370 2.286 1.00 1.64 H new ATOM 0 HG3 PRO A 30 1.689 9.747 2.627 1.00 1.64 H new ATOM 0 HD2 PRO A 30 1.915 11.149 -0.049 1.00 1.05 H new ATOM 0 HD3 PRO A 30 2.203 9.463 0.328 1.00 1.05 H new ATOM 461 N PRO A 31 -3.074 11.391 1.292 1.00 0.93 N ATOM 462 CA PRO A 31 -3.446 10.624 2.484 1.00 1.04 C ATOM 463 C PRO A 31 -3.892 9.176 2.216 1.00 0.96 C ATOM 464 O PRO A 31 -3.776 8.357 3.127 1.00 1.14 O ATOM 465 CB PRO A 31 -4.574 11.433 3.137 1.00 1.20 C ATOM 466 CG PRO A 31 -5.258 12.106 1.950 1.00 1.06 C ATOM 467 CD PRO A 31 -4.087 12.404 1.018 1.00 1.02 C ATOM 0 HA PRO A 31 -2.571 10.500 3.122 1.00 1.04 H new ATOM 0 HB2 PRO A 31 -5.263 10.791 3.687 1.00 1.20 H new ATOM 0 HB3 PRO A 31 -4.186 12.165 3.845 1.00 1.20 H new ATOM 0 HG2 PRO A 31 -5.993 11.452 1.481 1.00 1.06 H new ATOM 0 HG3 PRO A 31 -5.782 13.015 2.246 1.00 1.06 H new ATOM 0 HD2 PRO A 31 -4.402 12.366 -0.025 1.00 1.02 H new ATOM 0 HD3 PRO A 31 -3.694 13.405 1.196 1.00 1.02 H new ATOM 475 N SER A 32 -4.392 8.823 1.024 1.00 0.84 N ATOM 476 CA SER A 32 -4.973 7.485 0.778 1.00 0.95 C ATOM 477 C SER A 32 -4.781 6.918 -0.640 1.00 0.90 C ATOM 478 O SER A 32 -5.533 6.036 -1.050 1.00 1.13 O ATOM 479 CB SER A 32 -6.440 7.438 1.256 1.00 1.21 C ATOM 480 OG SER A 32 -7.306 8.343 0.588 1.00 1.54 O ATOM 0 H SER A 32 -4.408 9.441 0.212 1.00 0.84 H new ATOM 0 HA SER A 32 -4.384 6.797 1.384 1.00 0.95 H new ATOM 0 HB2 SER A 32 -6.820 6.425 1.122 1.00 1.21 H new ATOM 0 HB3 SER A 32 -6.468 7.650 2.325 1.00 1.21 H new ATOM 0 HG SER A 32 -8.214 8.251 0.945 1.00 1.54 H new ATOM 486 N SER A 33 -3.761 7.362 -1.381 1.00 0.76 N ATOM 487 CA SER A 33 -3.414 6.877 -2.731 1.00 0.79 C ATOM 488 C SER A 33 -2.086 6.102 -2.769 1.00 0.65 C ATOM 489 O SER A 33 -1.334 6.066 -1.792 1.00 0.52 O ATOM 490 CB SER A 33 -3.372 8.053 -3.715 1.00 0.86 C ATOM 491 OG SER A 33 -4.621 8.713 -3.780 1.00 1.01 O ATOM 0 H SER A 33 -3.130 8.093 -1.052 1.00 0.76 H new ATOM 0 HA SER A 33 -4.193 6.174 -3.026 1.00 0.79 H new ATOM 0 HB2 SER A 33 -2.601 8.759 -3.408 1.00 0.86 H new ATOM 0 HB3 SER A 33 -3.097 7.691 -4.706 1.00 0.86 H new ATOM 0 HG SER A 33 -4.564 9.459 -4.413 1.00 1.01 H new ATOM 497 N CYS A 34 -1.772 5.491 -3.916 1.00 0.73 N ATOM 498 CA CYS A 34 -0.500 4.805 -4.169 1.00 0.61 C ATOM 499 C CYS A 34 -0.044 4.936 -5.634 1.00 0.76 C ATOM 500 O CYS A 34 -0.804 5.346 -6.515 1.00 0.97 O ATOM 501 CB CYS A 34 -0.673 3.350 -3.723 1.00 0.46 C ATOM 502 SG CYS A 34 0.722 2.259 -4.016 1.00 0.44 S ATOM 0 H CYS A 34 -2.409 5.459 -4.712 1.00 0.73 H new ATOM 0 HA CYS A 34 0.302 5.271 -3.597 1.00 0.61 H new ATOM 0 HB2 CYS A 34 -0.895 3.343 -2.656 1.00 0.46 H new ATOM 0 HB3 CYS A 34 -1.544 2.937 -4.232 1.00 0.46 H new ATOM 507 N ILE A 35 1.222 4.609 -5.882 1.00 0.74 N ATOM 508 CA ILE A 35 1.890 4.559 -7.193 1.00 0.97 C ATOM 509 C ILE A 35 1.939 3.112 -7.729 1.00 0.93 C ATOM 510 O ILE A 35 2.156 2.901 -8.920 1.00 1.25 O ATOM 511 CB ILE A 35 3.284 5.240 -7.108 1.00 1.25 C ATOM 512 CG1 ILE A 35 3.267 6.647 -6.453 1.00 1.44 C ATOM 513 CG2 ILE A 35 3.961 5.349 -8.488 1.00 1.55 C ATOM 514 CD1 ILE A 35 2.355 7.688 -7.114 1.00 1.74 C ATOM 0 H ILE A 35 1.857 4.354 -5.125 1.00 0.74 H new ATOM 0 HA ILE A 35 1.311 5.126 -7.922 1.00 0.97 H new ATOM 0 HB ILE A 35 3.859 4.579 -6.460 1.00 1.25 H new ATOM 0 HG12 ILE A 35 2.964 6.537 -5.412 1.00 1.44 H new ATOM 0 HG13 ILE A 35 4.285 7.036 -6.449 1.00 1.44 H new ATOM 0 HG21 ILE A 35 4.932 5.831 -8.380 1.00 1.55 H new ATOM 0 HG22 ILE A 35 4.096 4.352 -8.907 1.00 1.55 H new ATOM 0 HG23 ILE A 35 3.334 5.941 -9.155 1.00 1.55 H new ATOM 0 HD11 ILE A 35 2.425 8.631 -6.571 1.00 1.74 H new ATOM 0 HD12 ILE A 35 2.666 7.840 -8.147 1.00 1.74 H new ATOM 0 HD13 ILE A 35 1.324 7.334 -7.094 1.00 1.74 H new ATOM 526 N THR A 36 1.655 2.103 -6.896 1.00 0.71 N ATOM 527 CA THR A 36 1.349 0.732 -7.351 1.00 0.79 C ATOM 528 C THR A 36 -0.160 0.507 -7.476 1.00 0.68 C ATOM 529 O THR A 36 -0.597 -0.121 -8.446 1.00 0.95 O ATOM 530 CB THR A 36 1.914 -0.322 -6.388 1.00 1.06 C ATOM 531 OG1 THR A 36 3.292 -0.131 -6.162 1.00 1.35 O ATOM 532 CG2 THR A 36 1.766 -1.750 -6.904 1.00 2.08 C ATOM 0 H THR A 36 1.630 2.210 -5.882 1.00 0.71 H new ATOM 0 HA THR A 36 1.819 0.623 -8.328 1.00 0.79 H new ATOM 0 HB THR A 36 1.333 -0.193 -5.475 1.00 1.06 H new ATOM 0 HG1 THR A 36 3.432 0.185 -5.245 1.00 1.35 H new ATOM 0 HG21 THR A 36 2.185 -2.445 -6.176 1.00 2.08 H new ATOM 0 HG22 THR A 36 0.710 -1.975 -7.054 1.00 2.08 H new ATOM 0 HG23 THR A 36 2.297 -1.852 -7.850 1.00 2.08 H new ATOM 540 N VAL A 37 -0.944 1.005 -6.508 1.00 0.54 N ATOM 541 CA VAL A 37 -2.356 0.622 -6.314 1.00 0.62 C ATOM 542 C VAL A 37 -3.338 1.800 -6.247 1.00 0.63 C ATOM 543 O VAL A 37 -2.959 2.967 -6.161 1.00 0.67 O ATOM 544 CB VAL A 37 -2.543 -0.320 -5.101 1.00 0.73 C ATOM 545 CG1 VAL A 37 -1.588 -1.515 -5.150 1.00 1.99 C ATOM 546 CG2 VAL A 37 -2.378 0.344 -3.734 1.00 1.82 C ATOM 0 H VAL A 37 -0.615 1.692 -5.830 1.00 0.54 H new ATOM 0 HA VAL A 37 -2.612 0.077 -7.222 1.00 0.62 H new ATOM 0 HB VAL A 37 -3.581 -0.639 -5.196 1.00 0.73 H new ATOM 0 HG11 VAL A 37 -1.754 -2.149 -4.279 1.00 1.99 H new ATOM 0 HG12 VAL A 37 -1.771 -2.090 -6.058 1.00 1.99 H new ATOM 0 HG13 VAL A 37 -0.558 -1.158 -5.148 1.00 1.99 H new ATOM 0 HG21 VAL A 37 -2.528 -0.397 -2.949 1.00 1.82 H new ATOM 0 HG22 VAL A 37 -1.375 0.762 -3.651 1.00 1.82 H new ATOM 0 HG23 VAL A 37 -3.114 1.141 -3.625 1.00 1.82 H new ATOM 556 N GLU A 38 -4.625 1.473 -6.310 1.00 0.70 N ATOM 557 CA GLU A 38 -5.773 2.380 -6.179 1.00 0.78 C ATOM 558 C GLU A 38 -5.964 3.065 -4.808 1.00 0.71 C ATOM 559 O GLU A 38 -5.362 2.684 -3.809 1.00 0.82 O ATOM 560 CB GLU A 38 -7.034 1.565 -6.517 1.00 0.99 C ATOM 561 CG GLU A 38 -7.308 1.510 -8.020 1.00 1.29 C ATOM 562 CD GLU A 38 -7.883 2.833 -8.538 1.00 2.59 C ATOM 563 OE1 GLU A 38 -7.170 3.865 -8.567 1.00 4.14 O ATOM 564 OE2 GLU A 38 -9.079 2.877 -8.905 1.00 2.86 O ATOM 0 H GLU A 38 -4.918 0.508 -6.463 1.00 0.70 H new ATOM 0 HA GLU A 38 -5.583 3.209 -6.861 1.00 0.78 H new ATOM 0 HB2 GLU A 38 -6.921 0.551 -6.134 1.00 0.99 H new ATOM 0 HB3 GLU A 38 -7.893 2.004 -6.010 1.00 0.99 H new ATOM 0 HG2 GLU A 38 -6.384 1.282 -8.551 1.00 1.29 H new ATOM 0 HG3 GLU A 38 -8.006 0.701 -8.234 1.00 1.29 H new ATOM 571 N SER A 39 -6.879 4.043 -4.763 1.00 0.71 N ATOM 572 CA SER A 39 -7.369 4.751 -3.565 1.00 0.79 C ATOM 573 C SER A 39 -8.854 4.441 -3.271 1.00 0.99 C ATOM 574 O SER A 39 -9.604 4.162 -4.215 1.00 1.16 O ATOM 575 CB SER A 39 -7.192 6.268 -3.750 1.00 0.92 C ATOM 576 OG SER A 39 -7.899 6.743 -4.889 1.00 1.51 O ATOM 0 H SER A 39 -7.327 4.385 -5.613 1.00 0.71 H new ATOM 0 HA SER A 39 -6.781 4.401 -2.716 1.00 0.79 H new ATOM 0 HB2 SER A 39 -7.545 6.787 -2.859 1.00 0.92 H new ATOM 0 HB3 SER A 39 -6.132 6.501 -3.856 1.00 0.92 H new ATOM 0 HG SER A 39 -7.767 7.710 -4.976 1.00 1.51 H new ATOM 582 N PRO A 40 -9.337 4.514 -2.011 1.00 1.03 N ATOM 583 CA PRO A 40 -8.594 4.809 -0.781 1.00 0.89 C ATOM 584 C PRO A 40 -7.917 3.572 -0.153 1.00 0.84 C ATOM 585 O PRO A 40 -8.557 2.535 0.050 1.00 1.24 O ATOM 586 CB PRO A 40 -9.634 5.416 0.167 1.00 1.06 C ATOM 587 CG PRO A 40 -10.928 4.705 -0.224 1.00 1.40 C ATOM 588 CD PRO A 40 -10.771 4.514 -1.732 1.00 1.31 C ATOM 0 HA PRO A 40 -7.763 5.484 -0.989 1.00 0.89 H new ATOM 0 HB2 PRO A 40 -9.378 5.238 1.211 1.00 1.06 H new ATOM 0 HB3 PRO A 40 -9.714 6.495 0.038 1.00 1.06 H new ATOM 0 HG2 PRO A 40 -11.038 3.753 0.294 1.00 1.40 H new ATOM 0 HG3 PRO A 40 -11.807 5.303 0.018 1.00 1.40 H new ATOM 0 HD2 PRO A 40 -11.227 3.577 -2.052 1.00 1.31 H new ATOM 0 HD3 PRO A 40 -11.271 5.315 -2.277 1.00 1.31 H new ATOM 596 N ILE A 41 -6.646 3.711 0.238 1.00 0.59 N ATOM 597 CA ILE A 41 -5.863 2.741 1.030 1.00 0.73 C ATOM 598 C ILE A 41 -5.333 3.339 2.348 1.00 0.68 C ATOM 599 O ILE A 41 -5.385 4.553 2.579 1.00 0.75 O ATOM 600 CB ILE A 41 -4.698 2.135 0.212 1.00 0.98 C ATOM 601 CG1 ILE A 41 -3.726 3.206 -0.327 1.00 1.86 C ATOM 602 CG2 ILE A 41 -5.206 1.208 -0.898 1.00 3.23 C ATOM 603 CD1 ILE A 41 -2.304 2.658 -0.467 1.00 2.86 C ATOM 0 H ILE A 41 -6.104 4.542 0.002 1.00 0.59 H new ATOM 0 HA ILE A 41 -6.557 1.941 1.287 1.00 0.73 H new ATOM 0 HB ILE A 41 -4.120 1.524 0.905 1.00 0.98 H new ATOM 0 HG12 ILE A 41 -4.076 3.561 -1.296 1.00 1.86 H new ATOM 0 HG13 ILE A 41 -3.721 4.065 0.345 1.00 1.86 H new ATOM 0 HG21 ILE A 41 -4.358 0.802 -1.450 1.00 3.23 H new ATOM 0 HG22 ILE A 41 -5.776 0.391 -0.457 1.00 3.23 H new ATOM 0 HG23 ILE A 41 -5.845 1.771 -1.578 1.00 3.23 H new ATOM 0 HD11 ILE A 41 -1.648 3.441 -0.849 1.00 2.86 H new ATOM 0 HD12 ILE A 41 -1.944 2.327 0.507 1.00 2.86 H new ATOM 0 HD13 ILE A 41 -2.305 1.816 -1.159 1.00 2.86 H new ATOM 615 N SER A 42 -4.799 2.479 3.219 1.00 0.69 N ATOM 616 CA SER A 42 -4.207 2.856 4.507 1.00 0.72 C ATOM 617 C SER A 42 -2.723 3.210 4.395 1.00 0.63 C ATOM 618 O SER A 42 -2.003 2.668 3.558 1.00 0.58 O ATOM 619 CB SER A 42 -4.376 1.711 5.501 1.00 0.81 C ATOM 620 OG SER A 42 -4.343 2.223 6.817 1.00 1.09 O ATOM 0 H SER A 42 -4.765 1.475 3.044 1.00 0.69 H new ATOM 0 HA SER A 42 -4.731 3.748 4.851 1.00 0.72 H new ATOM 0 HB2 SER A 42 -5.320 1.197 5.323 1.00 0.81 H new ATOM 0 HB3 SER A 42 -3.582 0.976 5.365 1.00 0.81 H new ATOM 0 HG SER A 42 -3.525 1.922 7.265 1.00 1.09 H new ATOM 626 N GLU A 43 -2.218 4.046 5.300 1.00 0.71 N ATOM 627 CA GLU A 43 -0.800 4.430 5.355 1.00 0.65 C ATOM 628 C GLU A 43 0.116 3.383 6.017 1.00 0.55 C ATOM 629 O GLU A 43 1.325 3.588 6.120 1.00 0.62 O ATOM 630 CB GLU A 43 -0.648 5.816 5.990 1.00 0.78 C ATOM 631 CG GLU A 43 -1.023 5.846 7.472 1.00 0.85 C ATOM 632 CD GLU A 43 -0.821 7.232 8.106 1.00 1.38 C ATOM 633 OE1 GLU A 43 -0.156 7.324 9.169 1.00 2.08 O ATOM 634 OE2 GLU A 43 -1.321 8.241 7.549 1.00 2.60 O ATOM 0 H GLU A 43 -2.785 4.484 6.026 1.00 0.71 H new ATOM 0 HA GLU A 43 -0.453 4.476 4.323 1.00 0.65 H new ATOM 0 HB2 GLU A 43 0.384 6.149 5.876 1.00 0.78 H new ATOM 0 HB3 GLU A 43 -1.274 6.526 5.449 1.00 0.78 H new ATOM 0 HG2 GLU A 43 -2.065 5.547 7.585 1.00 0.85 H new ATOM 0 HG3 GLU A 43 -0.421 5.113 8.010 1.00 0.85 H new ATOM 641 N ASN A 44 -0.434 2.253 6.460 1.00 0.53 N ATOM 642 CA ASN A 44 0.298 1.122 7.044 1.00 0.54 C ATOM 643 C ASN A 44 0.130 -0.203 6.268 1.00 0.64 C ATOM 644 O ASN A 44 1.020 -1.049 6.331 1.00 1.45 O ATOM 645 CB ASN A 44 -0.101 0.998 8.530 1.00 0.68 C ATOM 646 CG ASN A 44 -1.577 0.843 8.808 1.00 1.08 C ATOM 647 OD1 ASN A 44 -2.419 0.705 7.931 1.00 1.77 O ATOM 648 ND2 ASN A 44 -1.928 0.951 10.060 1.00 1.43 N ATOM 0 H ASN A 44 -1.440 2.091 6.422 1.00 0.53 H new ATOM 0 HA ASN A 44 1.365 1.329 6.967 1.00 0.54 H new ATOM 0 HB2 ASN A 44 0.421 0.141 8.955 1.00 0.68 H new ATOM 0 HB3 ASN A 44 0.257 1.883 9.057 1.00 0.68 H new ATOM 0 HD21 ASN A 44 -2.914 0.921 10.318 1.00 1.43 H new ATOM 0 HD22 ASN A 44 -1.216 1.066 10.781 1.00 1.43 H new ATOM 655 N GLY A 45 -0.971 -0.383 5.535 1.00 0.69 N ATOM 656 CA GLY A 45 -1.391 -1.650 4.927 1.00 0.78 C ATOM 657 C GLY A 45 -0.669 -2.073 3.652 1.00 0.93 C ATOM 658 O GLY A 45 -1.246 -1.988 2.570 1.00 2.14 O ATOM 0 H GLY A 45 -1.621 0.379 5.340 1.00 0.69 H new ATOM 0 HA2 GLY A 45 -1.265 -2.440 5.667 1.00 0.78 H new ATOM 0 HA3 GLY A 45 -2.457 -1.585 4.708 1.00 0.78 H new ATOM 662 N TRP A 46 0.561 -2.562 3.820 1.00 0.58 N ATOM 663 CA TRP A 46 1.438 -3.102 2.776 1.00 0.44 C ATOM 664 C TRP A 46 0.712 -3.951 1.719 1.00 0.40 C ATOM 665 O TRP A 46 -0.093 -4.822 2.067 1.00 0.38 O ATOM 666 CB TRP A 46 2.476 -3.991 3.473 1.00 0.47 C ATOM 667 CG TRP A 46 3.476 -4.686 2.602 1.00 0.51 C ATOM 668 CD1 TRP A 46 4.454 -4.087 1.887 1.00 0.64 C ATOM 669 CD2 TRP A 46 3.594 -6.116 2.314 1.00 0.55 C ATOM 670 NE1 TRP A 46 5.202 -5.045 1.234 1.00 0.68 N ATOM 671 CE2 TRP A 46 4.730 -6.316 1.475 1.00 0.61 C ATOM 672 CE3 TRP A 46 2.849 -7.265 2.662 1.00 0.66 C ATOM 673 CZ2 TRP A 46 5.133 -7.589 1.043 1.00 0.71 C ATOM 674 CZ3 TRP A 46 3.225 -8.543 2.206 1.00 0.82 C ATOM 675 CH2 TRP A 46 4.370 -8.709 1.408 1.00 0.82 C ATOM 0 H TRP A 46 0.998 -2.594 4.741 1.00 0.58 H new ATOM 0 HA TRP A 46 1.874 -2.256 2.245 1.00 0.44 H new ATOM 0 HB2 TRP A 46 3.021 -3.376 4.189 1.00 0.47 H new ATOM 0 HB3 TRP A 46 1.942 -4.749 4.045 1.00 0.47 H new ATOM 0 HD1 TRP A 46 4.624 -3.022 1.835 1.00 0.64 H new ATOM 0 HE1 TRP A 46 6.008 -4.837 0.644 1.00 0.68 H new ATOM 0 HE3 TRP A 46 1.976 -7.161 3.289 1.00 0.66 H new ATOM 0 HZ2 TRP A 46 6.019 -7.705 0.437 1.00 0.71 H new ATOM 0 HZ3 TRP A 46 2.628 -9.403 2.472 1.00 0.82 H new ATOM 0 HH2 TRP A 46 4.662 -9.695 1.077 1.00 0.82 H new ATOM 686 N CYS A 47 1.070 -3.767 0.444 1.00 0.53 N ATOM 687 CA CYS A 47 0.732 -4.683 -0.642 1.00 0.49 C ATOM 688 C CYS A 47 1.921 -5.559 -1.029 1.00 0.52 C ATOM 689 O CYS A 47 3.079 -5.142 -1.021 1.00 0.50 O ATOM 690 CB CYS A 47 0.148 -3.909 -1.829 1.00 0.43 C ATOM 691 SG CYS A 47 1.424 -3.155 -2.842 1.00 0.37 S ATOM 0 H CYS A 47 1.613 -2.961 0.136 1.00 0.53 H new ATOM 0 HA CYS A 47 -0.040 -5.368 -0.293 1.00 0.49 H new ATOM 0 HB2 CYS A 47 -0.449 -4.584 -2.442 1.00 0.43 H new ATOM 0 HB3 CYS A 47 -0.525 -3.135 -1.460 1.00 0.43 H new ATOM 696 N ARG A 48 1.640 -6.797 -1.433 1.00 0.77 N ATOM 697 CA ARG A 48 2.676 -7.720 -1.901 1.00 0.96 C ATOM 698 C ARG A 48 3.342 -7.241 -3.200 1.00 0.97 C ATOM 699 O ARG A 48 4.465 -7.660 -3.489 1.00 1.18 O ATOM 700 CB ARG A 48 2.075 -9.137 -1.958 1.00 1.24 C ATOM 701 CG ARG A 48 3.147 -10.219 -2.042 1.00 1.33 C ATOM 702 CD ARG A 48 3.418 -10.695 -3.476 1.00 2.22 C ATOM 703 NE ARG A 48 4.618 -11.547 -3.545 1.00 2.89 N ATOM 704 CZ ARG A 48 5.869 -11.152 -3.676 1.00 4.09 C ATOM 705 NH1 ARG A 48 6.216 -9.896 -3.689 1.00 5.21 N ATOM 706 NH2 ARG A 48 6.789 -12.055 -3.789 1.00 4.78 N ATOM 0 H ARG A 48 0.698 -7.187 -1.446 1.00 0.77 H new ATOM 0 HA ARG A 48 3.507 -7.748 -1.196 1.00 0.96 H new ATOM 0 HB2 ARG A 48 1.462 -9.305 -1.073 1.00 1.24 H new ATOM 0 HB3 ARG A 48 1.415 -9.215 -2.822 1.00 1.24 H new ATOM 0 HG2 ARG A 48 4.073 -9.837 -1.612 1.00 1.33 H new ATOM 0 HG3 ARG A 48 2.841 -11.071 -1.435 1.00 1.33 H new ATOM 0 HD2 ARG A 48 2.555 -11.249 -3.845 1.00 2.22 H new ATOM 0 HD3 ARG A 48 3.546 -9.832 -4.129 1.00 2.22 H new ATOM 0 HE ARG A 48 4.464 -12.553 -3.485 1.00 2.89 H new ATOM 0 HH11 ARG A 48 5.506 -9.170 -3.595 1.00 5.21 H new ATOM 0 HH12 ARG A 48 7.198 -9.639 -3.793 1.00 5.21 H new ATOM 0 HH21 ARG A 48 6.538 -13.043 -3.775 1.00 4.78 H new ATOM 0 HH22 ARG A 48 7.765 -11.778 -3.892 1.00 4.78 H new ATOM 720 N LEU A 49 2.712 -6.322 -3.937 1.00 0.92 N ATOM 721 CA LEU A 49 3.209 -5.721 -5.182 1.00 1.01 C ATOM 722 C LEU A 49 4.043 -4.431 -4.972 1.00 0.99 C ATOM 723 O LEU A 49 4.440 -3.797 -5.954 1.00 1.20 O ATOM 724 CB LEU A 49 2.011 -5.540 -6.134 1.00 1.18 C ATOM 725 CG LEU A 49 2.327 -5.481 -7.641 1.00 1.15 C ATOM 726 CD1 LEU A 49 2.961 -6.779 -8.145 1.00 2.09 C ATOM 727 CD2 LEU A 49 1.024 -5.266 -8.415 1.00 1.90 C ATOM 0 H LEU A 49 1.797 -5.958 -3.670 1.00 0.92 H new ATOM 0 HA LEU A 49 3.932 -6.397 -5.639 1.00 1.01 H new ATOM 0 HB2 LEU A 49 1.315 -6.361 -5.964 1.00 1.18 H new ATOM 0 HB3 LEU A 49 1.493 -4.621 -5.859 1.00 1.18 H new ATOM 0 HG LEU A 49 3.030 -4.663 -7.798 1.00 1.15 H new ATOM 0 HD11 LEU A 49 3.167 -6.693 -9.212 1.00 2.09 H new ATOM 0 HD12 LEU A 49 3.893 -6.961 -7.609 1.00 2.09 H new ATOM 0 HD13 LEU A 49 2.276 -7.609 -7.974 1.00 2.09 H new ATOM 0 HD21 LEU A 49 1.238 -5.223 -9.483 1.00 1.90 H new ATOM 0 HD22 LEU A 49 0.341 -6.092 -8.215 1.00 1.90 H new ATOM 0 HD23 LEU A 49 0.563 -4.330 -8.099 1.00 1.90 H new ATOM 739 N TYR A 50 4.354 -4.062 -3.721 1.00 0.94 N ATOM 740 CA TYR A 50 5.263 -2.962 -3.351 1.00 0.93 C ATOM 741 C TYR A 50 6.612 -2.977 -4.103 1.00 1.25 C ATOM 742 O TYR A 50 7.006 -3.984 -4.703 1.00 1.79 O ATOM 743 CB TYR A 50 5.544 -3.008 -1.835 1.00 1.18 C ATOM 744 CG TYR A 50 6.656 -3.971 -1.436 1.00 1.53 C ATOM 745 CD1 TYR A 50 6.508 -5.357 -1.637 1.00 3.03 C ATOM 746 CD2 TYR A 50 7.877 -3.466 -0.947 1.00 1.94 C ATOM 747 CE1 TYR A 50 7.587 -6.234 -1.406 1.00 3.77 C ATOM 748 CE2 TYR A 50 8.956 -4.339 -0.700 1.00 2.66 C ATOM 749 CZ TYR A 50 8.818 -5.722 -0.944 1.00 3.27 C ATOM 750 OH TYR A 50 9.868 -6.557 -0.713 1.00 4.22 O ATOM 0 H TYR A 50 3.966 -4.538 -2.907 1.00 0.94 H new ATOM 0 HA TYR A 50 4.750 -2.044 -3.637 1.00 0.93 H new ATOM 0 HB2 TYR A 50 5.806 -2.006 -1.495 1.00 1.18 H new ATOM 0 HB3 TYR A 50 4.629 -3.292 -1.315 1.00 1.18 H new ATOM 0 HD1 TYR A 50 5.560 -5.751 -1.971 1.00 3.03 H new ATOM 0 HD2 TYR A 50 7.987 -2.408 -0.761 1.00 1.94 H new ATOM 0 HE1 TYR A 50 7.472 -7.293 -1.582 1.00 3.77 H new ATOM 0 HE2 TYR A 50 9.890 -3.949 -0.323 1.00 2.66 H new ATOM 0 HH TYR A 50 10.690 -6.031 -0.619 1.00 4.22 H new ATOM 760 N ALA A 51 7.359 -1.874 -4.025 1.00 1.40 N ATOM 761 CA ALA A 51 8.744 -1.787 -4.499 1.00 2.05 C ATOM 762 C ALA A 51 9.683 -1.327 -3.368 1.00 2.49 C ATOM 763 O ALA A 51 9.298 -0.505 -2.535 1.00 2.73 O ATOM 764 CB ALA A 51 8.794 -0.884 -5.738 1.00 2.43 C ATOM 0 H ALA A 51 7.014 -1.002 -3.625 1.00 1.40 H new ATOM 0 HA ALA A 51 9.104 -2.772 -4.796 1.00 2.05 H new ATOM 0 HB1 ALA A 51 9.821 -0.814 -6.096 1.00 2.43 H new ATOM 0 HB2 ALA A 51 8.164 -1.306 -6.521 1.00 2.43 H new ATOM 0 HB3 ALA A 51 8.432 0.111 -5.478 1.00 2.43 H new ATOM 770 N GLY A 52 10.906 -1.867 -3.334 1.00 3.55 N ATOM 771 CA GLY A 52 11.877 -1.631 -2.259 1.00 4.60 C ATOM 772 C GLY A 52 12.412 -0.194 -2.174 1.00 4.55 C ATOM 773 O GLY A 52 12.466 0.527 -3.178 1.00 4.66 O ATOM 0 H GLY A 52 11.255 -2.489 -4.063 1.00 3.55 H new ATOM 0 HA2 GLY A 52 11.412 -1.887 -1.307 1.00 4.60 H new ATOM 0 HA3 GLY A 52 12.719 -2.309 -2.395 1.00 4.60 H new ATOM 777 N LYS A 53 12.857 0.213 -0.979 1.00 4.77 N ATOM 778 CA LYS A 53 13.507 1.486 -0.686 1.00 4.89 C ATOM 779 C LYS A 53 14.886 1.549 -1.346 1.00 4.97 C ATOM 780 O LYS A 53 15.525 0.536 -1.653 1.00 4.94 O ATOM 781 CB LYS A 53 13.641 1.703 0.844 1.00 5.29 C ATOM 782 CG LYS A 53 12.378 2.157 1.603 1.00 6.03 C ATOM 783 CD LYS A 53 11.271 1.096 1.634 1.00 6.84 C ATOM 784 CE LYS A 53 10.132 1.377 2.636 1.00 8.19 C ATOM 785 NZ LYS A 53 10.571 1.364 4.057 1.00 9.83 N ATOM 0 H LYS A 53 12.766 -0.372 -0.149 1.00 4.77 H new ATOM 0 HA LYS A 53 12.883 2.282 -1.094 1.00 4.89 H new ATOM 0 HB2 LYS A 53 13.986 0.770 1.289 1.00 5.29 H new ATOM 0 HB3 LYS A 53 14.422 2.444 1.013 1.00 5.29 H new ATOM 0 HG2 LYS A 53 12.651 2.416 2.626 1.00 6.03 H new ATOM 0 HG3 LYS A 53 11.990 3.063 1.138 1.00 6.03 H new ATOM 0 HD2 LYS A 53 10.844 1.008 0.635 1.00 6.84 H new ATOM 0 HD3 LYS A 53 11.718 0.132 1.875 1.00 6.84 H new ATOM 0 HE2 LYS A 53 9.692 2.348 2.410 1.00 8.19 H new ATOM 0 HE3 LYS A 53 9.348 0.632 2.500 1.00 8.19 H new ATOM 0 HZ1 LYS A 53 9.742 1.458 4.677 1.00 9.83 H new ATOM 0 HZ2 LYS A 53 11.057 0.468 4.262 1.00 9.83 H new ATOM 0 HZ3 LYS A 53 11.222 2.157 4.227 1.00 9.83 H new ATOM 799 N ALA A 54 15.302 2.794 -1.495 1.00 5.74 N ATOM 800 CA ALA A 54 16.601 3.291 -1.983 1.00 6.53 C ATOM 801 C ALA A 54 17.101 2.651 -3.300 1.00 6.69 C ATOM 802 O ALA A 54 16.275 2.471 -4.226 1.00 6.92 O ATOM 803 CB ALA A 54 17.590 3.216 -0.807 1.00 7.51 C ATOM 0 H ALA A 54 14.685 3.570 -1.256 1.00 5.74 H new ATOM 0 HA ALA A 54 16.491 4.328 -2.300 1.00 6.53 H new ATOM 0 HB1 ALA A 54 18.567 3.577 -1.129 1.00 7.51 H new ATOM 0 HB2 ALA A 54 17.227 3.835 0.013 1.00 7.51 H new ATOM 0 HB3 ALA A 54 17.678 2.183 -0.471 1.00 7.51 H new TER 809 ALA A 54 HETATM 810 FE1 SF4 A 101 1.112 1.208 -2.141 1.00 0.24 FE HETATM 811 FE2 SF4 A 101 3.565 0.343 -1.248 1.00 0.33 FE HETATM 812 FE3 SF4 A 101 1.417 0.148 0.091 1.00 0.24 FE HETATM 813 FE4 SF4 A 101 1.821 -1.407 -1.646 1.00 0.40 FE HETATM 814 S1 SF4 A 101 3.078 -1.344 0.159 1.00 0.37 S HETATM 815 S2 SF4 A 101 -0.157 -0.434 -1.217 1.00 0.31 S HETATM 816 S3 SF4 A 101 2.751 -0.078 -3.209 1.00 0.38 S HETATM 817 S4 SF4 A 101 2.319 2.120 -0.540 1.00 0.28 S