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 27 GLN : amide:sc= -0.12 K(o=3.5,f=-7.6!) USER MOD Set 1.2: A 36 THR OG1 : rot 174:sc= 1.79 USER MOD Set 1.3: A 53 LYS NZ :NH3+ -152:sc= 1.79 (180deg=0.605) USER MOD Single : A 1 VAL N :NH3+ -128:sc= 0.229 (180deg=-1.49) 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= 0.341 USER MOD Single : A 7 HIS : no HD1:sc= -0.654 X(o=-0.65,f=-0.2) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 30:sc= 0.358 USER MOD Single : A 13 GLN : amide:sc= 0.0938 X(o=0.094,f=-0.077) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.899 K(o=0.9,f=-0.38) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0936 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= 0.00356 USER MOD Single : A 42 SER OG : rot 180:sc= 0.0262 USER MOD Single : A 44 ASN : amide:sc= 0.805 K(o=0.81,f=0) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 5.643 6.009 -16.345 1.00 13.21 N ATOM 2 CA VAL A 1 5.009 6.131 -15.012 1.00 12.17 C ATOM 3 C VAL A 1 4.218 4.861 -14.723 1.00 11.49 C ATOM 4 O VAL A 1 3.538 4.348 -15.614 1.00 11.55 O ATOM 5 CB VAL A 1 4.149 7.404 -14.923 1.00 11.18 C ATOM 6 CG1 VAL A 1 3.306 7.515 -13.646 1.00 10.71 C ATOM 7 CG2 VAL A 1 5.059 8.641 -14.964 1.00 12.09 C ATOM 0 H1 VAL A 1 6.660 6.214 -16.266 1.00 13.21 H new ATOM 0 H2 VAL A 1 5.512 5.042 -16.705 1.00 13.21 H new ATOM 0 H3 VAL A 1 5.204 6.685 -17.002 1.00 13.21 H new ATOM 0 HA VAL A 1 5.775 6.235 -14.243 1.00 12.17 H new ATOM 0 HB VAL A 1 3.467 7.347 -15.771 1.00 11.18 H new ATOM 0 HG11 VAL A 1 2.733 8.442 -13.668 1.00 10.71 H new ATOM 0 HG12 VAL A 1 2.624 6.667 -13.586 1.00 10.71 H new ATOM 0 HG13 VAL A 1 3.962 7.515 -12.776 1.00 10.71 H new ATOM 0 HG21 VAL A 1 4.450 9.543 -14.901 1.00 12.09 H new ATOM 0 HG22 VAL A 1 5.752 8.611 -14.123 1.00 12.09 H new ATOM 0 HG23 VAL A 1 5.622 8.648 -15.897 1.00 12.09 H new ATOM 19 N THR A 2 4.311 4.329 -13.501 1.00 11.08 N ATOM 20 CA THR A 2 3.586 3.117 -13.073 1.00 10.48 C ATOM 21 C THR A 2 2.064 3.330 -13.128 1.00 8.55 C ATOM 22 O THR A 2 1.568 4.399 -12.760 1.00 7.51 O ATOM 23 CB THR A 2 4.012 2.722 -11.646 1.00 10.99 C ATOM 24 OG1 THR A 2 5.409 2.515 -11.570 1.00 12.87 O ATOM 25 CG2 THR A 2 3.341 1.448 -11.130 1.00 10.50 C ATOM 0 H THR A 2 4.897 4.728 -12.768 1.00 11.08 H new ATOM 0 HA THR A 2 3.840 2.311 -13.761 1.00 10.48 H new ATOM 0 HB THR A 2 3.696 3.560 -11.025 1.00 10.99 H new ATOM 0 HG1 THR A 2 5.654 2.267 -10.654 1.00 12.87 H new ATOM 0 HG21 THR A 2 3.692 1.236 -10.120 1.00 10.50 H new ATOM 0 HG22 THR A 2 2.260 1.586 -11.117 1.00 10.50 H new ATOM 0 HG23 THR A 2 3.593 0.613 -11.784 1.00 10.50 H new ATOM 33 N LYS A 3 1.305 2.318 -13.568 1.00 8.26 N ATOM 34 CA LYS A 3 -0.170 2.311 -13.546 1.00 6.78 C ATOM 35 C LYS A 3 -0.686 1.512 -12.347 1.00 5.28 C ATOM 36 O LYS A 3 -0.179 0.426 -12.058 1.00 5.70 O ATOM 37 CB LYS A 3 -0.708 1.737 -14.870 1.00 7.77 C ATOM 38 CG LYS A 3 -2.182 2.058 -15.190 1.00 7.38 C ATOM 39 CD LYS A 3 -2.382 3.482 -15.740 1.00 8.58 C ATOM 40 CE LYS A 3 -3.852 3.817 -16.045 1.00 8.83 C ATOM 41 NZ LYS A 3 -4.409 3.031 -17.175 1.00 10.12 N ATOM 0 H LYS A 3 1.703 1.463 -13.957 1.00 8.26 H new ATOM 0 HA LYS A 3 -0.530 3.334 -13.441 1.00 6.78 H new ATOM 0 HB2 LYS A 3 -0.089 2.112 -15.685 1.00 7.77 H new ATOM 0 HB3 LYS A 3 -0.588 0.654 -14.850 1.00 7.77 H new ATOM 0 HG2 LYS A 3 -2.555 1.338 -15.918 1.00 7.38 H new ATOM 0 HG3 LYS A 3 -2.779 1.936 -14.286 1.00 7.38 H new ATOM 0 HD2 LYS A 3 -1.996 4.201 -15.017 1.00 8.58 H new ATOM 0 HD3 LYS A 3 -1.794 3.598 -16.650 1.00 8.58 H new ATOM 0 HE2 LYS A 3 -4.452 3.635 -15.153 1.00 8.83 H new ATOM 0 HE3 LYS A 3 -3.936 4.879 -16.274 1.00 8.83 H new ATOM 0 HZ1 LYS A 3 -5.401 3.302 -17.331 1.00 10.12 H new ATOM 0 HZ2 LYS A 3 -3.858 3.223 -18.036 1.00 10.12 H new ATOM 0 HZ3 LYS A 3 -4.358 2.017 -16.951 1.00 10.12 H new ATOM 55 N LYS A 4 -1.713 2.011 -11.662 1.00 3.76 N ATOM 56 CA LYS A 4 -2.370 1.340 -10.534 1.00 2.33 C ATOM 57 C LYS A 4 -3.076 0.043 -10.922 1.00 2.05 C ATOM 58 O LYS A 4 -3.749 -0.032 -11.952 1.00 2.70 O ATOM 59 CB LYS A 4 -3.361 2.281 -9.868 1.00 1.41 C ATOM 60 CG LYS A 4 -2.637 3.526 -9.346 1.00 1.90 C ATOM 61 CD LYS A 4 -3.587 4.675 -9.015 1.00 3.91 C ATOM 62 CE LYS A 4 -4.711 4.238 -8.079 1.00 5.62 C ATOM 63 NZ LYS A 4 -5.912 5.080 -8.292 1.00 8.06 N ATOM 0 H LYS A 4 -2.125 2.918 -11.880 1.00 3.76 H new ATOM 0 HA LYS A 4 -1.576 1.070 -9.838 1.00 2.33 H new ATOM 0 HB2 LYS A 4 -4.133 2.572 -10.580 1.00 1.41 H new ATOM 0 HB3 LYS A 4 -3.862 1.771 -9.045 1.00 1.41 H new ATOM 0 HG2 LYS A 4 -2.070 3.262 -8.453 1.00 1.90 H new ATOM 0 HG3 LYS A 4 -1.917 3.861 -10.093 1.00 1.90 H new ATOM 0 HD2 LYS A 4 -3.026 5.487 -8.553 1.00 3.91 H new ATOM 0 HD3 LYS A 4 -4.016 5.068 -9.937 1.00 3.91 H new ATOM 0 HE2 LYS A 4 -4.956 3.191 -8.257 1.00 5.62 H new ATOM 0 HE3 LYS A 4 -4.382 4.316 -7.043 1.00 5.62 H new ATOM 0 HZ1 LYS A 4 -6.670 4.773 -7.649 1.00 8.06 H new ATOM 0 HZ2 LYS A 4 -5.677 6.075 -8.100 1.00 8.06 H new ATOM 0 HZ3 LYS A 4 -6.233 4.984 -9.277 1.00 8.06 H new ATOM 77 N ALA A 5 -2.993 -0.930 -10.028 1.00 1.44 N ATOM 78 CA ALA A 5 -3.784 -2.159 -9.993 1.00 0.95 C ATOM 79 C ALA A 5 -4.727 -2.136 -8.772 1.00 0.74 C ATOM 80 O ALA A 5 -4.664 -1.213 -7.950 1.00 0.69 O ATOM 81 CB ALA A 5 -2.811 -3.346 -9.971 1.00 0.90 C ATOM 0 H ALA A 5 -2.329 -0.883 -9.255 1.00 1.44 H new ATOM 0 HA ALA A 5 -4.419 -2.252 -10.874 1.00 0.95 H new ATOM 0 HB1 ALA A 5 -3.375 -4.278 -9.945 1.00 0.90 H new ATOM 0 HB2 ALA A 5 -2.189 -3.323 -10.866 1.00 0.90 H new ATOM 0 HB3 ALA A 5 -2.177 -3.280 -9.087 1.00 0.90 H new ATOM 87 N SER A 6 -5.602 -3.132 -8.612 1.00 0.74 N ATOM 88 CA SER A 6 -6.457 -3.189 -7.422 1.00 0.69 C ATOM 89 C SER A 6 -5.657 -3.572 -6.171 1.00 0.50 C ATOM 90 O SER A 6 -4.680 -4.315 -6.232 1.00 0.41 O ATOM 91 CB SER A 6 -7.664 -4.114 -7.628 1.00 0.86 C ATOM 92 OG SER A 6 -7.250 -5.437 -7.910 1.00 1.04 O ATOM 0 H SER A 6 -5.737 -3.895 -9.275 1.00 0.74 H new ATOM 0 HA SER A 6 -6.850 -2.185 -7.262 1.00 0.69 H new ATOM 0 HB2 SER A 6 -8.288 -4.108 -6.734 1.00 0.86 H new ATOM 0 HB3 SER A 6 -8.278 -3.739 -8.447 1.00 0.86 H new ATOM 0 HG SER A 6 -8.038 -6.007 -8.035 1.00 1.04 H new ATOM 98 N HIS A 7 -6.160 -3.150 -5.008 1.00 0.62 N ATOM 99 CA HIS A 7 -5.841 -3.607 -3.631 1.00 0.76 C ATOM 100 C HIS A 7 -5.705 -5.130 -3.428 1.00 0.64 C ATOM 101 O HIS A 7 -5.191 -5.623 -2.423 1.00 1.06 O ATOM 102 CB HIS A 7 -6.991 -3.097 -2.746 1.00 1.39 C ATOM 103 CG HIS A 7 -8.364 -3.111 -3.396 1.00 1.83 C ATOM 104 ND1 HIS A 7 -9.197 -4.228 -3.515 1.00 2.28 N ATOM 105 CD2 HIS A 7 -8.982 -2.041 -3.985 1.00 2.07 C ATOM 106 CE1 HIS A 7 -10.286 -3.809 -4.185 1.00 2.75 C ATOM 107 NE2 HIS A 7 -10.194 -2.499 -4.458 1.00 2.58 N ATOM 0 H HIS A 7 -6.865 -2.413 -4.992 1.00 0.62 H new ATOM 0 HA HIS A 7 -4.855 -3.214 -3.383 1.00 0.76 H new ATOM 0 HB2 HIS A 7 -7.029 -3.704 -1.842 1.00 1.39 H new ATOM 0 HB3 HIS A 7 -6.764 -2.077 -2.436 1.00 1.39 H new ATOM 0 HD2 HIS A 7 -8.596 -1.035 -4.064 1.00 2.07 H new ATOM 0 HE1 HIS A 7 -11.118 -4.439 -4.464 1.00 2.75 H new ATOM 0 HE2 HIS A 7 -10.900 -1.937 -4.934 1.00 2.58 H new ATOM 115 N LYS A 8 -6.210 -5.863 -4.401 1.00 0.95 N ATOM 116 CA LYS A 8 -6.385 -7.310 -4.478 1.00 1.02 C ATOM 117 C LYS A 8 -5.396 -7.973 -5.427 1.00 0.95 C ATOM 118 O LYS A 8 -4.616 -8.817 -4.994 1.00 0.98 O ATOM 119 CB LYS A 8 -7.846 -7.567 -4.838 1.00 1.12 C ATOM 120 CG LYS A 8 -8.237 -9.038 -4.749 1.00 2.08 C ATOM 121 CD LYS A 8 -8.114 -9.590 -3.316 1.00 2.52 C ATOM 122 CE LYS A 8 -8.905 -10.892 -3.137 1.00 3.38 C ATOM 123 NZ LYS A 8 -8.677 -11.495 -1.802 1.00 4.03 N ATOM 0 H LYS A 8 -6.546 -5.414 -5.253 1.00 0.95 H new ATOM 0 HA LYS A 8 -6.161 -7.772 -3.517 1.00 1.02 H new ATOM 0 HB2 LYS A 8 -8.485 -6.987 -4.172 1.00 1.12 H new ATOM 0 HB3 LYS A 8 -8.032 -7.209 -5.850 1.00 1.12 H new ATOM 0 HG2 LYS A 8 -9.263 -9.161 -5.096 1.00 2.08 H new ATOM 0 HG3 LYS A 8 -7.603 -9.621 -5.416 1.00 2.08 H new ATOM 0 HD2 LYS A 8 -7.064 -9.768 -3.084 1.00 2.52 H new ATOM 0 HD3 LYS A 8 -8.475 -8.845 -2.607 1.00 2.52 H new ATOM 0 HE2 LYS A 8 -9.968 -10.692 -3.269 1.00 3.38 H new ATOM 0 HE3 LYS A 8 -8.616 -11.603 -3.911 1.00 3.38 H new ATOM 0 HZ1 LYS A 8 -9.228 -12.373 -1.719 1.00 4.03 H new ATOM 0 HZ2 LYS A 8 -7.666 -11.709 -1.686 1.00 4.03 H new ATOM 0 HZ3 LYS A 8 -8.977 -10.827 -1.064 1.00 4.03 H new ATOM 137 N ASP A 9 -5.352 -7.537 -6.685 1.00 0.92 N ATOM 138 CA ASP A 9 -4.295 -7.928 -7.642 1.00 0.93 C ATOM 139 C ASP A 9 -2.884 -7.626 -7.106 1.00 0.79 C ATOM 140 O ASP A 9 -1.955 -8.415 -7.291 1.00 0.95 O ATOM 141 CB ASP A 9 -4.476 -7.193 -8.977 1.00 1.04 C ATOM 142 CG ASP A 9 -3.749 -7.897 -10.136 1.00 1.84 C ATOM 143 OD1 ASP A 9 -3.856 -9.141 -10.269 1.00 2.31 O ATOM 144 OD2 ASP A 9 -3.033 -7.230 -10.915 1.00 3.13 O ATOM 0 H ASP A 9 -6.045 -6.901 -7.079 1.00 0.92 H new ATOM 0 HA ASP A 9 -4.391 -9.004 -7.786 1.00 0.93 H new ATOM 0 HB2 ASP A 9 -5.539 -7.121 -9.208 1.00 1.04 H new ATOM 0 HB3 ASP A 9 -4.101 -6.174 -8.882 1.00 1.04 H new ATOM 149 N ALA A 10 -2.750 -6.507 -6.389 1.00 0.58 N ATOM 150 CA ALA A 10 -1.531 -6.085 -5.699 1.00 0.53 C ATOM 151 C ALA A 10 -1.315 -6.724 -4.309 1.00 0.55 C ATOM 152 O ALA A 10 -0.294 -6.463 -3.676 1.00 0.73 O ATOM 153 CB ALA A 10 -1.537 -4.556 -5.610 1.00 0.55 C ATOM 0 H ALA A 10 -3.518 -5.846 -6.270 1.00 0.58 H new ATOM 0 HA ALA A 10 -0.687 -6.444 -6.288 1.00 0.53 H new ATOM 0 HB1 ALA A 10 -0.636 -4.218 -5.098 1.00 0.55 H new ATOM 0 HB2 ALA A 10 -1.564 -4.133 -6.614 1.00 0.55 H new ATOM 0 HB3 ALA A 10 -2.415 -4.227 -5.054 1.00 0.55 H new ATOM 159 N GLY A 11 -2.248 -7.537 -3.804 1.00 0.56 N ATOM 160 CA GLY A 11 -2.077 -8.280 -2.551 1.00 0.70 C ATOM 161 C GLY A 11 -1.931 -7.416 -1.291 1.00 0.70 C ATOM 162 O GLY A 11 -1.143 -7.761 -0.409 1.00 0.82 O ATOM 0 H GLY A 11 -3.148 -7.699 -4.255 1.00 0.56 H new ATOM 0 HA2 GLY A 11 -2.933 -8.942 -2.421 1.00 0.70 H new ATOM 0 HA3 GLY A 11 -1.195 -8.914 -2.641 1.00 0.70 H new ATOM 166 N TYR A 12 -2.629 -6.279 -1.207 1.00 0.65 N ATOM 167 CA TYR A 12 -2.543 -5.354 -0.071 1.00 0.72 C ATOM 168 C TYR A 12 -3.277 -5.852 1.192 1.00 0.84 C ATOM 169 O TYR A 12 -4.340 -6.481 1.129 1.00 1.14 O ATOM 170 CB TYR A 12 -2.917 -3.921 -0.507 1.00 0.86 C ATOM 171 CG TYR A 12 -3.323 -2.956 0.592 1.00 1.73 C ATOM 172 CD1 TYR A 12 -4.648 -2.967 1.079 1.00 1.94 C ATOM 173 CD2 TYR A 12 -2.406 -2.010 1.086 1.00 3.57 C ATOM 174 CE1 TYR A 12 -5.050 -2.039 2.058 1.00 2.81 C ATOM 175 CE2 TYR A 12 -2.812 -1.071 2.050 1.00 4.60 C ATOM 176 CZ TYR A 12 -4.135 -1.081 2.540 1.00 3.94 C ATOM 177 OH TYR A 12 -4.541 -0.147 3.444 1.00 5.03 O ATOM 0 H TYR A 12 -3.276 -5.971 -1.933 1.00 0.65 H new ATOM 0 HA TYR A 12 -1.501 -5.321 0.249 1.00 0.72 H new ATOM 0 HB2 TYR A 12 -2.066 -3.494 -1.037 1.00 0.86 H new ATOM 0 HB3 TYR A 12 -3.737 -3.986 -1.222 1.00 0.86 H new ATOM 0 HD1 TYR A 12 -5.355 -3.690 0.699 1.00 1.94 H new ATOM 0 HD2 TYR A 12 -1.389 -2.005 0.724 1.00 3.57 H new ATOM 0 HE1 TYR A 12 -6.060 -2.061 2.440 1.00 2.81 H new ATOM 0 HE2 TYR A 12 -2.108 -0.339 2.417 1.00 4.60 H new ATOM 0 HH TYR A 12 -5.261 -0.518 3.996 1.00 5.03 H new ATOM 187 N GLN A 13 -2.700 -5.538 2.353 1.00 0.75 N ATOM 188 CA GLN A 13 -3.249 -5.712 3.703 1.00 0.88 C ATOM 189 C GLN A 13 -3.257 -4.373 4.444 1.00 1.04 C ATOM 190 O GLN A 13 -2.393 -3.525 4.228 1.00 1.15 O ATOM 191 CB GLN A 13 -2.463 -6.764 4.513 1.00 0.79 C ATOM 192 CG GLN A 13 -0.938 -6.692 4.340 1.00 0.63 C ATOM 193 CD GLN A 13 -0.194 -7.598 5.290 1.00 0.69 C ATOM 194 OE1 GLN A 13 -0.300 -8.821 5.282 1.00 0.74 O ATOM 195 NE2 GLN A 13 0.617 -7.004 6.126 1.00 0.92 N ATOM 0 H GLN A 13 -1.768 -5.125 2.378 1.00 0.75 H new ATOM 0 HA GLN A 13 -4.272 -6.075 3.599 1.00 0.88 H new ATOM 0 HB2 GLN A 13 -2.702 -6.644 5.570 1.00 0.79 H new ATOM 0 HB3 GLN A 13 -2.803 -7.758 4.220 1.00 0.79 H new ATOM 0 HG2 GLN A 13 -0.681 -6.960 3.315 1.00 0.63 H new ATOM 0 HG3 GLN A 13 -0.608 -5.664 4.493 1.00 0.63 H new ATOM 0 HE21 GLN A 13 0.697 -5.987 6.124 1.00 0.92 H new ATOM 0 HE22 GLN A 13 1.170 -7.557 6.781 1.00 0.92 H new ATOM 204 N GLU A 14 -4.202 -4.194 5.369 1.00 1.34 N ATOM 205 CA GLU A 14 -4.394 -2.911 6.066 1.00 1.64 C ATOM 206 C GLU A 14 -3.430 -2.679 7.248 1.00 1.23 C ATOM 207 O GLU A 14 -3.535 -1.665 7.947 1.00 1.36 O ATOM 208 CB GLU A 14 -5.877 -2.714 6.417 1.00 2.43 C ATOM 209 CG GLU A 14 -6.314 -3.357 7.740 1.00 2.81 C ATOM 210 CD GLU A 14 -7.834 -3.351 7.969 1.00 3.56 C ATOM 211 OE1 GLU A 14 -8.529 -2.343 7.679 1.00 4.99 O ATOM 212 OE2 GLU A 14 -8.351 -4.382 8.466 1.00 3.15 O ATOM 0 H GLU A 14 -4.853 -4.924 5.658 1.00 1.34 H new ATOM 0 HA GLU A 14 -4.114 -2.120 5.370 1.00 1.64 H new ATOM 0 HB2 GLU A 14 -6.087 -1.645 6.461 1.00 2.43 H new ATOM 0 HB3 GLU A 14 -6.485 -3.125 5.611 1.00 2.43 H new ATOM 0 HG2 GLU A 14 -5.958 -4.387 7.766 1.00 2.81 H new ATOM 0 HG3 GLU A 14 -5.831 -2.831 8.564 1.00 2.81 H new ATOM 219 N SER A 15 -2.483 -3.602 7.451 1.00 0.89 N ATOM 220 CA SER A 15 -1.350 -3.477 8.385 1.00 0.75 C ATOM 221 C SER A 15 0.016 -3.562 7.692 1.00 0.80 C ATOM 222 O SER A 15 0.136 -4.168 6.621 1.00 1.01 O ATOM 223 CB SER A 15 -1.396 -4.528 9.502 1.00 0.75 C ATOM 224 OG SER A 15 -1.778 -5.805 9.027 1.00 0.98 O ATOM 0 H SER A 15 -2.482 -4.492 6.952 1.00 0.89 H new ATOM 0 HA SER A 15 -1.460 -2.482 8.816 1.00 0.75 H new ATOM 0 HB2 SER A 15 -0.415 -4.597 9.973 1.00 0.75 H new ATOM 0 HB3 SER A 15 -2.097 -4.205 10.272 1.00 0.75 H new ATOM 0 HG SER A 15 -1.792 -6.441 9.773 1.00 0.98 H new ATOM 230 N PRO A 16 1.084 -3.042 8.331 1.00 0.68 N ATOM 231 CA PRO A 16 2.454 -3.296 7.899 1.00 0.59 C ATOM 232 C PRO A 16 2.764 -4.796 7.954 1.00 0.66 C ATOM 233 O PRO A 16 2.348 -5.487 8.889 1.00 0.84 O ATOM 234 CB PRO A 16 3.359 -2.532 8.871 1.00 0.55 C ATOM 235 CG PRO A 16 2.424 -1.573 9.606 1.00 0.58 C ATOM 236 CD PRO A 16 1.088 -2.311 9.592 1.00 0.55 C ATOM 0 HA PRO A 16 2.610 -2.970 6.870 1.00 0.59 H new ATOM 0 HB2 PRO A 16 3.855 -3.210 9.565 1.00 0.55 H new ATOM 0 HB3 PRO A 16 4.142 -1.991 8.340 1.00 0.55 H new ATOM 0 HG2 PRO A 16 2.765 -1.377 10.622 1.00 0.58 H new ATOM 0 HG3 PRO A 16 2.357 -0.609 9.101 1.00 0.58 H new ATOM 0 HD2 PRO A 16 1.000 -2.987 10.442 1.00 0.55 H new ATOM 0 HD3 PRO A 16 0.251 -1.616 9.650 1.00 0.55 H new ATOM 244 N ASN A 17 3.535 -5.293 6.991 1.00 0.64 N ATOM 245 CA ASN A 17 4.037 -6.667 6.976 1.00 0.84 C ATOM 246 C ASN A 17 5.440 -6.688 7.604 1.00 0.87 C ATOM 247 O ASN A 17 6.453 -6.783 6.905 1.00 0.99 O ATOM 248 CB ASN A 17 3.958 -7.197 5.537 1.00 0.92 C ATOM 249 CG ASN A 17 4.500 -8.607 5.356 1.00 1.29 C ATOM 250 OD1 ASN A 17 4.581 -9.406 6.281 1.00 1.72 O ATOM 251 ND2 ASN A 17 4.829 -8.964 4.140 1.00 1.27 N ATOM 0 H ASN A 17 3.835 -4.745 6.185 1.00 0.64 H new ATOM 0 HA ASN A 17 3.433 -7.344 7.580 1.00 0.84 H new ATOM 0 HB2 ASN A 17 2.918 -7.176 5.212 1.00 0.92 H new ATOM 0 HB3 ASN A 17 4.510 -6.522 4.883 1.00 0.92 H new ATOM 0 HD21 ASN A 17 5.155 -9.913 3.958 1.00 1.27 H new ATOM 0 HD22 ASN A 17 4.759 -8.293 3.375 1.00 1.27 H new ATOM 258 N GLY A 18 5.490 -6.511 8.929 1.00 1.09 N ATOM 259 CA GLY A 18 6.724 -6.415 9.716 1.00 1.20 C ATOM 260 C GLY A 18 7.680 -5.336 9.201 1.00 0.76 C ATOM 261 O GLY A 18 7.448 -4.136 9.378 1.00 0.85 O ATOM 0 H GLY A 18 4.649 -6.428 9.500 1.00 1.09 H new ATOM 0 HA2 GLY A 18 6.470 -6.202 10.754 1.00 1.20 H new ATOM 0 HA3 GLY A 18 7.232 -7.379 9.703 1.00 1.20 H new ATOM 265 N ALA A 19 8.751 -5.764 8.530 1.00 1.00 N ATOM 266 CA ALA A 19 9.812 -4.891 8.037 1.00 1.24 C ATOM 267 C ALA A 19 9.358 -3.823 7.015 1.00 1.04 C ATOM 268 O ALA A 19 10.075 -2.830 6.858 1.00 1.43 O ATOM 269 CB ALA A 19 10.917 -5.785 7.457 1.00 1.94 C ATOM 0 H ALA A 19 8.906 -6.748 8.311 1.00 1.00 H new ATOM 0 HA ALA A 19 10.174 -4.302 8.880 1.00 1.24 H new ATOM 0 HB1 ALA A 19 11.728 -5.162 7.079 1.00 1.94 H new ATOM 0 HB2 ALA A 19 11.299 -6.444 8.237 1.00 1.94 H new ATOM 0 HB3 ALA A 19 10.510 -6.385 6.643 1.00 1.94 H new ATOM 275 N LYS A 20 8.201 -3.987 6.347 1.00 0.62 N ATOM 276 CA LYS A 20 7.716 -3.119 5.253 1.00 0.52 C ATOM 277 C LYS A 20 6.302 -2.565 5.492 1.00 0.36 C ATOM 278 O LYS A 20 5.428 -3.293 5.973 1.00 0.29 O ATOM 279 CB LYS A 20 7.708 -3.905 3.930 1.00 0.53 C ATOM 280 CG LYS A 20 8.972 -4.723 3.613 1.00 0.81 C ATOM 281 CD LYS A 20 8.725 -6.220 3.853 1.00 0.98 C ATOM 282 CE LYS A 20 10.041 -6.998 3.776 1.00 1.35 C ATOM 283 NZ LYS A 20 9.855 -8.443 4.047 1.00 2.29 N ATOM 0 H LYS A 20 7.557 -4.749 6.559 1.00 0.62 H new ATOM 0 HA LYS A 20 8.401 -2.272 5.212 1.00 0.52 H new ATOM 0 HB2 LYS A 20 6.855 -4.584 3.941 1.00 0.53 H new ATOM 0 HB3 LYS A 20 7.544 -3.200 3.115 1.00 0.53 H new ATOM 0 HG2 LYS A 20 9.266 -4.560 2.576 1.00 0.81 H new ATOM 0 HG3 LYS A 20 9.798 -4.381 4.236 1.00 0.81 H new ATOM 0 HD2 LYS A 20 8.265 -6.367 4.830 1.00 0.98 H new ATOM 0 HD3 LYS A 20 8.025 -6.603 3.111 1.00 0.98 H new ATOM 0 HE2 LYS A 20 10.479 -6.869 2.786 1.00 1.35 H new ATOM 0 HE3 LYS A 20 10.748 -6.584 4.494 1.00 1.35 H new ATOM 0 HZ1 LYS A 20 10.772 -8.929 3.984 1.00 2.29 H new ATOM 0 HZ2 LYS A 20 9.461 -8.569 5.001 1.00 2.29 H new ATOM 0 HZ3 LYS A 20 9.201 -8.846 3.346 1.00 2.29 H new ATOM 297 N ARG A 21 6.044 -1.324 5.056 1.00 0.41 N ATOM 298 CA ARG A 21 4.706 -0.692 5.009 1.00 0.37 C ATOM 299 C ARG A 21 4.571 0.263 3.812 1.00 0.45 C ATOM 300 O ARG A 21 5.586 0.693 3.276 1.00 0.66 O ATOM 301 CB ARG A 21 4.408 -0.027 6.373 1.00 0.44 C ATOM 302 CG ARG A 21 4.525 1.500 6.430 1.00 0.49 C ATOM 303 CD ARG A 21 4.277 2.019 7.848 1.00 0.58 C ATOM 304 NE ARG A 21 3.965 3.457 7.836 1.00 0.68 N ATOM 305 CZ ARG A 21 4.740 4.458 8.203 1.00 1.23 C ATOM 306 NH1 ARG A 21 5.965 4.324 8.621 1.00 1.80 N ATOM 307 NH2 ARG A 21 4.281 5.668 8.142 1.00 1.38 N ATOM 0 H ARG A 21 6.781 -0.707 4.714 1.00 0.41 H new ATOM 0 HA ARG A 21 3.945 -1.455 4.844 1.00 0.37 H new ATOM 0 HB2 ARG A 21 3.397 -0.303 6.673 1.00 0.44 H new ATOM 0 HB3 ARG A 21 5.087 -0.449 7.114 1.00 0.44 H new ATOM 0 HG2 ARG A 21 5.517 1.805 6.096 1.00 0.49 H new ATOM 0 HG3 ARG A 21 3.806 1.949 5.744 1.00 0.49 H new ATOM 0 HD2 ARG A 21 3.453 1.468 8.302 1.00 0.58 H new ATOM 0 HD3 ARG A 21 5.158 1.839 8.464 1.00 0.58 H new ATOM 0 HE ARG A 21 3.035 3.710 7.503 1.00 0.68 H new ATOM 0 HH11 ARG A 21 6.385 3.396 8.681 1.00 1.80 H new ATOM 0 HH12 ARG A 21 6.505 5.147 8.889 1.00 1.80 H new ATOM 0 HH21 ARG A 21 3.330 5.837 7.813 1.00 1.38 H new ATOM 0 HH22 ARG A 21 4.870 6.452 8.423 1.00 1.38 H new ATOM 321 N CYS A 22 3.360 0.676 3.437 1.00 0.42 N ATOM 322 CA CYS A 22 3.096 1.657 2.371 1.00 0.50 C ATOM 323 C CYS A 22 3.926 2.957 2.509 1.00 0.74 C ATOM 324 O CYS A 22 4.670 3.367 1.616 1.00 1.31 O ATOM 325 CB CYS A 22 1.582 1.934 2.405 1.00 0.43 C ATOM 326 SG CYS A 22 0.594 0.500 1.924 1.00 0.27 S ATOM 0 H CYS A 22 2.507 0.330 3.876 1.00 0.42 H new ATOM 0 HA CYS A 22 3.405 1.250 1.408 1.00 0.50 H new ATOM 0 HB2 CYS A 22 1.297 2.245 3.410 1.00 0.43 H new ATOM 0 HB3 CYS A 22 1.355 2.766 1.738 1.00 0.43 H new ATOM 331 N GLY A 23 3.898 3.574 3.690 1.00 0.93 N ATOM 332 CA GLY A 23 4.714 4.735 4.063 1.00 1.14 C ATOM 333 C GLY A 23 6.243 4.525 4.080 1.00 1.76 C ATOM 334 O GLY A 23 6.975 5.483 4.354 1.00 2.51 O ATOM 0 H GLY A 23 3.283 3.269 4.444 1.00 0.93 H new ATOM 0 HA2 GLY A 23 4.489 5.547 3.371 1.00 1.14 H new ATOM 0 HA3 GLY A 23 4.404 5.066 5.054 1.00 1.14 H new ATOM 338 N THR A 24 6.727 3.310 3.799 1.00 1.81 N ATOM 339 CA THR A 24 8.149 2.944 3.651 1.00 2.61 C ATOM 340 C THR A 24 8.432 2.078 2.405 1.00 2.49 C ATOM 341 O THR A 24 9.553 1.583 2.257 1.00 3.61 O ATOM 342 CB THR A 24 8.696 2.262 4.925 1.00 3.28 C ATOM 343 OG1 THR A 24 7.951 1.111 5.255 1.00 3.79 O ATOM 344 CG2 THR A 24 8.658 3.182 6.146 1.00 3.54 C ATOM 0 H THR A 24 6.109 2.510 3.661 1.00 1.81 H new ATOM 0 HA THR A 24 8.680 3.884 3.504 1.00 2.61 H new ATOM 0 HB THR A 24 9.728 2.004 4.688 1.00 3.28 H new ATOM 0 HG1 THR A 24 8.323 0.702 6.064 1.00 3.79 H new ATOM 0 HG21 THR A 24 9.053 2.653 7.013 1.00 3.54 H new ATOM 0 HG22 THR A 24 9.264 4.067 5.954 1.00 3.54 H new ATOM 0 HG23 THR A 24 7.629 3.483 6.343 1.00 3.54 H new ATOM 352 N CYS A 25 7.467 1.900 1.486 1.00 1.41 N ATOM 353 CA CYS A 25 7.616 1.096 0.260 1.00 1.25 C ATOM 354 C CYS A 25 8.174 1.870 -0.940 1.00 1.10 C ATOM 355 O CYS A 25 8.671 1.247 -1.883 1.00 2.49 O ATOM 356 CB CYS A 25 6.258 0.501 -0.122 1.00 1.33 C ATOM 357 SG CYS A 25 5.268 1.697 -1.012 1.00 1.04 S ATOM 0 H CYS A 25 6.542 2.320 1.577 1.00 1.41 H new ATOM 0 HA CYS A 25 8.346 0.322 0.494 1.00 1.25 H new ATOM 0 HB2 CYS A 25 6.405 -0.386 -0.738 1.00 1.33 H new ATOM 0 HB3 CYS A 25 5.730 0.182 0.777 1.00 1.33 H new ATOM 362 N ARG A 26 8.120 3.212 -0.868 1.00 1.21 N ATOM 363 CA ARG A 26 8.402 4.221 -1.912 1.00 1.53 C ATOM 364 C ARG A 26 7.282 4.484 -2.924 1.00 1.08 C ATOM 365 O ARG A 26 7.556 5.060 -3.976 1.00 1.39 O ATOM 366 CB ARG A 26 9.771 4.012 -2.581 1.00 2.27 C ATOM 367 CG ARG A 26 10.883 3.654 -1.591 1.00 2.84 C ATOM 368 CD ARG A 26 12.256 3.749 -2.268 1.00 3.26 C ATOM 369 NE ARG A 26 12.350 2.849 -3.439 1.00 3.88 N ATOM 370 CZ ARG A 26 12.476 3.192 -4.711 1.00 5.05 C ATOM 371 NH1 ARG A 26 12.663 4.419 -5.093 1.00 5.69 N ATOM 372 NH2 ARG A 26 12.415 2.308 -5.660 1.00 6.51 N ATOM 0 H ARG A 26 7.852 3.664 0.006 1.00 1.21 H new ATOM 0 HA ARG A 26 8.447 5.154 -1.350 1.00 1.53 H new ATOM 0 HB2 ARG A 26 9.687 3.219 -3.324 1.00 2.27 H new ATOM 0 HB3 ARG A 26 10.049 4.921 -3.115 1.00 2.27 H new ATOM 0 HG2 ARG A 26 10.846 4.327 -0.734 1.00 2.84 H new ATOM 0 HG3 ARG A 26 10.728 2.645 -1.210 1.00 2.84 H new ATOM 0 HD2 ARG A 26 12.437 4.777 -2.583 1.00 3.26 H new ATOM 0 HD3 ARG A 26 13.035 3.494 -1.549 1.00 3.26 H new ATOM 0 HE ARG A 26 12.313 1.849 -3.243 1.00 3.88 H new ATOM 0 HH11 ARG A 26 12.718 5.166 -4.401 1.00 5.69 H new ATOM 0 HH12 ARG A 26 12.755 4.636 -6.085 1.00 5.69 H new ATOM 0 HH21 ARG A 26 12.267 1.325 -5.432 1.00 6.51 H new ATOM 0 HH22 ARG A 26 12.515 2.597 -6.633 1.00 6.51 H new ATOM 386 N GLN A 27 6.036 4.105 -2.629 1.00 0.78 N ATOM 387 CA GLN A 27 4.929 4.187 -3.596 1.00 0.84 C ATOM 388 C GLN A 27 3.606 4.770 -3.066 1.00 0.97 C ATOM 389 O GLN A 27 2.759 5.168 -3.870 1.00 1.88 O ATOM 390 CB GLN A 27 4.740 2.778 -4.157 1.00 1.38 C ATOM 391 CG GLN A 27 4.059 2.678 -5.522 1.00 2.15 C ATOM 392 CD GLN A 27 4.840 3.234 -6.722 1.00 2.09 C ATOM 393 OE1 GLN A 27 5.556 4.222 -6.670 1.00 2.19 O ATOM 394 NE2 GLN A 27 4.705 2.640 -7.888 1.00 3.00 N ATOM 0 H GLN A 27 5.763 3.734 -1.719 1.00 0.78 H new ATOM 0 HA GLN A 27 5.208 4.911 -4.362 1.00 0.84 H new ATOM 0 HB2 GLN A 27 5.719 2.304 -4.228 1.00 1.38 H new ATOM 0 HB3 GLN A 27 4.157 2.200 -3.440 1.00 1.38 H new ATOM 0 HG2 GLN A 27 3.837 1.629 -5.716 1.00 2.15 H new ATOM 0 HG3 GLN A 27 3.104 3.200 -5.465 1.00 2.15 H new ATOM 0 HE21 GLN A 27 4.116 1.812 -7.973 1.00 3.00 H new ATOM 0 HE22 GLN A 27 5.190 3.008 -8.707 1.00 3.00 H new ATOM 403 N PHE A 28 3.447 4.906 -1.746 1.00 0.62 N ATOM 404 CA PHE A 28 2.309 5.600 -1.131 1.00 0.55 C ATOM 405 C PHE A 28 2.133 7.045 -1.651 1.00 0.52 C ATOM 406 O PHE A 28 3.098 7.709 -2.056 1.00 0.71 O ATOM 407 CB PHE A 28 2.459 5.564 0.397 1.00 0.57 C ATOM 408 CG PHE A 28 1.397 6.353 1.134 1.00 0.58 C ATOM 409 CD1 PHE A 28 0.067 5.890 1.162 1.00 1.58 C ATOM 410 CD2 PHE A 28 1.717 7.597 1.708 1.00 1.84 C ATOM 411 CE1 PHE A 28 -0.940 6.681 1.742 1.00 1.58 C ATOM 412 CE2 PHE A 28 0.712 8.385 2.292 1.00 2.05 C ATOM 413 CZ PHE A 28 -0.618 7.930 2.299 1.00 1.07 C ATOM 0 H PHE A 28 4.111 4.534 -1.067 1.00 0.62 H new ATOM 0 HA PHE A 28 1.399 5.074 -1.418 1.00 0.55 H new ATOM 0 HB2 PHE A 28 2.426 4.527 0.732 1.00 0.57 H new ATOM 0 HB3 PHE A 28 3.441 5.954 0.666 1.00 0.57 H new ATOM 0 HD1 PHE A 28 -0.179 4.928 0.738 1.00 1.58 H new ATOM 0 HD2 PHE A 28 2.739 7.947 1.699 1.00 1.84 H new ATOM 0 HE1 PHE A 28 -1.961 6.329 1.759 1.00 1.58 H new ATOM 0 HE2 PHE A 28 0.960 9.338 2.735 1.00 2.05 H new ATOM 0 HZ PHE A 28 -1.394 8.542 2.734 1.00 1.07 H new ATOM 423 N ARG A 29 0.884 7.533 -1.640 1.00 0.46 N ATOM 424 CA ARG A 29 0.441 8.803 -2.232 1.00 0.51 C ATOM 425 C ARG A 29 -0.643 9.465 -1.343 1.00 0.64 C ATOM 426 O ARG A 29 -1.794 9.024 -1.354 1.00 0.69 O ATOM 427 CB ARG A 29 -0.043 8.458 -3.654 1.00 0.55 C ATOM 428 CG ARG A 29 -0.393 9.650 -4.544 1.00 0.78 C ATOM 429 CD ARG A 29 0.841 10.489 -4.895 1.00 0.94 C ATOM 430 NE ARG A 29 0.516 11.534 -5.876 1.00 1.33 N ATOM 431 CZ ARG A 29 1.349 12.454 -6.321 1.00 1.80 C ATOM 432 NH1 ARG A 29 2.619 12.467 -6.029 1.00 2.17 N ATOM 433 NH2 ARG A 29 0.936 13.417 -7.092 1.00 2.13 N ATOM 0 H ARG A 29 0.118 7.027 -1.196 1.00 0.46 H new ATOM 0 HA ARG A 29 1.238 9.544 -2.292 1.00 0.51 H new ATOM 0 HB2 ARG A 29 0.732 7.874 -4.150 1.00 0.55 H new ATOM 0 HB3 ARG A 29 -0.922 7.818 -3.573 1.00 0.55 H new ATOM 0 HG2 ARG A 29 -0.860 9.292 -5.461 1.00 0.78 H new ATOM 0 HG3 ARG A 29 -1.126 10.278 -4.037 1.00 0.78 H new ATOM 0 HD2 ARG A 29 1.240 10.948 -3.991 1.00 0.94 H new ATOM 0 HD3 ARG A 29 1.621 9.842 -5.295 1.00 0.94 H new ATOM 0 HE ARG A 29 -0.435 11.549 -6.244 1.00 1.33 H new ATOM 0 HH11 ARG A 29 3.012 11.741 -5.429 1.00 2.17 H new ATOM 0 HH12 ARG A 29 3.220 13.203 -6.400 1.00 2.17 H new ATOM 0 HH21 ARG A 29 -0.046 13.469 -7.362 1.00 2.13 H new ATOM 0 HH22 ARG A 29 1.595 14.120 -7.427 1.00 2.13 H new ATOM 447 N PRO A 30 -0.323 10.496 -0.540 1.00 0.79 N ATOM 448 CA PRO A 30 -1.232 11.024 0.482 1.00 0.87 C ATOM 449 C PRO A 30 -2.502 11.681 -0.097 1.00 0.96 C ATOM 450 O PRO A 30 -2.479 12.163 -1.235 1.00 1.09 O ATOM 451 CB PRO A 30 -0.401 12.015 1.309 1.00 1.05 C ATOM 452 CG PRO A 30 0.687 12.458 0.335 1.00 1.75 C ATOM 453 CD PRO A 30 0.953 11.186 -0.466 1.00 1.02 C ATOM 0 HA PRO A 30 -1.619 10.209 1.093 1.00 0.87 H new ATOM 0 HB2 PRO A 30 -1.002 12.857 1.651 1.00 1.05 H new ATOM 0 HB3 PRO A 30 0.021 11.544 2.197 1.00 1.05 H new ATOM 0 HG2 PRO A 30 0.352 13.276 -0.303 1.00 1.75 H new ATOM 0 HG3 PRO A 30 1.580 12.804 0.855 1.00 1.75 H new ATOM 0 HD2 PRO A 30 1.329 11.421 -1.461 1.00 1.02 H new ATOM 0 HD3 PRO A 30 1.706 10.566 0.021 1.00 1.02 H new ATOM 461 N PRO A 31 -3.607 11.739 0.677 1.00 0.97 N ATOM 462 CA PRO A 31 -3.765 11.186 2.030 1.00 0.95 C ATOM 463 C PRO A 31 -4.116 9.685 2.064 1.00 0.85 C ATOM 464 O PRO A 31 -3.844 9.028 3.067 1.00 0.85 O ATOM 465 CB PRO A 31 -4.891 12.021 2.652 1.00 1.08 C ATOM 466 CG PRO A 31 -5.785 12.352 1.459 1.00 1.13 C ATOM 467 CD PRO A 31 -4.774 12.536 0.327 1.00 1.11 C ATOM 0 HA PRO A 31 -2.822 11.244 2.574 1.00 0.95 H new ATOM 0 HB2 PRO A 31 -5.431 11.462 3.416 1.00 1.08 H new ATOM 0 HB3 PRO A 31 -4.507 12.923 3.129 1.00 1.08 H new ATOM 0 HG2 PRO A 31 -6.491 11.549 1.246 1.00 1.13 H new ATOM 0 HG3 PRO A 31 -6.371 13.255 1.630 1.00 1.13 H new ATOM 0 HD2 PRO A 31 -5.194 12.210 -0.624 1.00 1.11 H new ATOM 0 HD3 PRO A 31 -4.506 13.586 0.214 1.00 1.11 H new ATOM 475 N SER A 32 -4.711 9.130 1.002 1.00 0.85 N ATOM 476 CA SER A 32 -5.354 7.802 1.016 1.00 0.87 C ATOM 477 C SER A 32 -5.225 7.059 -0.331 1.00 0.78 C ATOM 478 O SER A 32 -6.111 6.304 -0.732 1.00 0.88 O ATOM 479 CB SER A 32 -6.811 7.994 1.466 1.00 1.07 C ATOM 480 OG SER A 32 -7.508 6.791 1.737 1.00 2.32 O ATOM 0 H SER A 32 -4.763 9.593 0.095 1.00 0.85 H new ATOM 0 HA SER A 32 -4.840 7.150 1.723 1.00 0.87 H new ATOM 0 HB2 SER A 32 -6.822 8.615 2.362 1.00 1.07 H new ATOM 0 HB3 SER A 32 -7.347 8.543 0.692 1.00 1.07 H new ATOM 0 HG SER A 32 -8.424 6.999 2.018 1.00 2.32 H new ATOM 486 N SER A 33 -4.124 7.273 -1.062 1.00 0.68 N ATOM 487 CA SER A 33 -3.847 6.668 -2.376 1.00 0.61 C ATOM 488 C SER A 33 -2.469 5.990 -2.442 1.00 0.47 C ATOM 489 O SER A 33 -1.626 6.140 -1.559 1.00 0.43 O ATOM 490 CB SER A 33 -3.949 7.726 -3.486 1.00 0.70 C ATOM 491 OG SER A 33 -5.203 8.387 -3.490 1.00 0.82 O ATOM 0 H SER A 33 -3.376 7.891 -0.748 1.00 0.68 H new ATOM 0 HA SER A 33 -4.601 5.895 -2.525 1.00 0.61 H new ATOM 0 HB2 SER A 33 -3.154 8.461 -3.357 1.00 0.70 H new ATOM 0 HB3 SER A 33 -3.789 7.250 -4.453 1.00 0.70 H new ATOM 0 HG SER A 33 -5.221 9.051 -4.211 1.00 0.82 H new ATOM 497 N CYS A 34 -2.223 5.244 -3.519 1.00 0.45 N ATOM 498 CA CYS A 34 -0.927 4.665 -3.874 1.00 0.34 C ATOM 499 C CYS A 34 -0.679 4.830 -5.384 1.00 0.48 C ATOM 500 O CYS A 34 -1.618 5.079 -6.147 1.00 0.74 O ATOM 501 CB CYS A 34 -0.953 3.209 -3.404 1.00 0.29 C ATOM 502 SG CYS A 34 0.411 2.214 -3.987 1.00 0.38 S ATOM 0 H CYS A 34 -2.951 5.017 -4.196 1.00 0.45 H new ATOM 0 HA CYS A 34 -0.092 5.170 -3.388 1.00 0.34 H new ATOM 0 HB2 CYS A 34 -0.957 3.193 -2.314 1.00 0.29 H new ATOM 0 HB3 CYS A 34 -1.886 2.751 -3.733 1.00 0.29 H new ATOM 507 N ILE A 35 0.578 4.751 -5.826 1.00 0.42 N ATOM 508 CA ILE A 35 0.959 4.845 -7.252 1.00 0.58 C ATOM 509 C ILE A 35 0.934 3.459 -7.931 1.00 0.64 C ATOM 510 O ILE A 35 0.728 3.375 -9.144 1.00 0.91 O ATOM 511 CB ILE A 35 2.309 5.597 -7.383 1.00 0.84 C ATOM 512 CG1 ILE A 35 2.140 7.083 -6.992 1.00 1.05 C ATOM 513 CG2 ILE A 35 2.928 5.517 -8.793 1.00 1.14 C ATOM 514 CD1 ILE A 35 3.470 7.793 -6.716 1.00 1.51 C ATOM 0 H ILE A 35 1.375 4.618 -5.203 1.00 0.42 H new ATOM 0 HA ILE A 35 0.221 5.434 -7.796 1.00 0.58 H new ATOM 0 HB ILE A 35 2.994 5.094 -6.700 1.00 0.84 H new ATOM 0 HG12 ILE A 35 1.617 7.605 -7.793 1.00 1.05 H new ATOM 0 HG13 ILE A 35 1.510 7.149 -6.105 1.00 1.05 H new ATOM 0 HG21 ILE A 35 3.870 6.066 -8.809 1.00 1.14 H new ATOM 0 HG22 ILE A 35 3.111 4.474 -9.051 1.00 1.14 H new ATOM 0 HG23 ILE A 35 2.241 5.955 -9.517 1.00 1.14 H new ATOM 0 HD11 ILE A 35 3.279 8.832 -6.447 1.00 1.51 H new ATOM 0 HD12 ILE A 35 3.985 7.295 -5.895 1.00 1.51 H new ATOM 0 HD13 ILE A 35 4.093 7.758 -7.610 1.00 1.51 H new ATOM 526 N THR A 36 1.068 2.371 -7.162 1.00 0.59 N ATOM 527 CA THR A 36 0.876 0.984 -7.636 1.00 0.77 C ATOM 528 C THR A 36 -0.544 0.481 -7.365 1.00 0.74 C ATOM 529 O THR A 36 -1.004 -0.411 -8.081 1.00 1.05 O ATOM 530 CB THR A 36 1.916 0.042 -6.998 1.00 1.00 C ATOM 531 OG1 THR A 36 3.183 0.275 -7.567 1.00 1.80 O ATOM 532 CG2 THR A 36 1.709 -1.448 -7.236 1.00 1.94 C ATOM 0 H THR A 36 1.317 2.425 -6.174 1.00 0.59 H new ATOM 0 HA THR A 36 1.022 0.986 -8.716 1.00 0.77 H new ATOM 0 HB THR A 36 1.819 0.262 -5.935 1.00 1.00 H new ATOM 0 HG1 THR A 36 3.858 -0.251 -7.089 1.00 1.80 H new ATOM 0 HG21 THR A 36 2.501 -2.009 -6.740 1.00 1.94 H new ATOM 0 HG22 THR A 36 0.743 -1.750 -6.832 1.00 1.94 H new ATOM 0 HG23 THR A 36 1.735 -1.653 -8.306 1.00 1.94 H new ATOM 540 N VAL A 37 -1.259 1.037 -6.380 1.00 0.58 N ATOM 541 CA VAL A 37 -2.518 0.466 -5.868 1.00 0.66 C ATOM 542 C VAL A 37 -3.660 1.493 -5.792 1.00 0.72 C ATOM 543 O VAL A 37 -3.469 2.668 -5.489 1.00 0.89 O ATOM 544 CB VAL A 37 -2.271 -0.225 -4.505 1.00 0.73 C ATOM 545 CG1 VAL A 37 -3.475 -1.062 -4.066 1.00 1.70 C ATOM 546 CG2 VAL A 37 -1.074 -1.186 -4.562 1.00 1.49 C ATOM 0 H VAL A 37 -0.982 1.900 -5.911 1.00 0.58 H new ATOM 0 HA VAL A 37 -2.852 -0.284 -6.585 1.00 0.66 H new ATOM 0 HB VAL A 37 -2.085 0.586 -3.801 1.00 0.73 H new ATOM 0 HG11 VAL A 37 -3.262 -1.530 -3.105 1.00 1.70 H new ATOM 0 HG12 VAL A 37 -4.350 -0.419 -3.970 1.00 1.70 H new ATOM 0 HG13 VAL A 37 -3.672 -1.834 -4.810 1.00 1.70 H new ATOM 0 HG21 VAL A 37 -0.934 -1.651 -3.586 1.00 1.49 H new ATOM 0 HG22 VAL A 37 -1.263 -1.958 -5.308 1.00 1.49 H new ATOM 0 HG23 VAL A 37 -0.175 -0.632 -4.833 1.00 1.49 H new ATOM 556 N GLU A 38 -4.883 1.045 -6.078 1.00 0.69 N ATOM 557 CA GLU A 38 -6.133 1.774 -5.806 1.00 0.78 C ATOM 558 C GLU A 38 -6.299 2.325 -4.372 1.00 0.94 C ATOM 559 O GLU A 38 -5.802 1.776 -3.391 1.00 1.17 O ATOM 560 CB GLU A 38 -7.334 0.867 -6.109 1.00 0.86 C ATOM 561 CG GLU A 38 -7.649 0.820 -7.606 1.00 1.00 C ATOM 562 CD GLU A 38 -8.980 0.120 -7.877 1.00 1.92 C ATOM 563 OE1 GLU A 38 -8.984 -0.926 -8.571 1.00 3.17 O ATOM 564 OE2 GLU A 38 -10.037 0.633 -7.434 1.00 2.49 O ATOM 0 H GLU A 38 -5.041 0.139 -6.518 1.00 0.69 H new ATOM 0 HA GLU A 38 -6.084 2.646 -6.459 1.00 0.78 H new ATOM 0 HB2 GLU A 38 -7.128 -0.141 -5.749 1.00 0.86 H new ATOM 0 HB3 GLU A 38 -8.207 1.227 -5.565 1.00 0.86 H new ATOM 0 HG2 GLU A 38 -7.683 1.834 -8.004 1.00 1.00 H new ATOM 0 HG3 GLU A 38 -6.849 0.298 -8.131 1.00 1.00 H new ATOM 571 N SER A 39 -7.112 3.376 -4.266 1.00 0.98 N ATOM 572 CA SER A 39 -7.618 4.017 -3.043 1.00 1.18 C ATOM 573 C SER A 39 -9.045 3.547 -2.685 1.00 1.38 C ATOM 574 O SER A 39 -9.800 3.189 -3.600 1.00 1.50 O ATOM 575 CB SER A 39 -7.619 5.535 -3.251 1.00 1.32 C ATOM 576 OG SER A 39 -8.372 5.915 -4.392 1.00 1.73 O ATOM 0 H SER A 39 -7.466 3.843 -5.101 1.00 0.98 H new ATOM 0 HA SER A 39 -6.966 3.735 -2.216 1.00 1.18 H new ATOM 0 HB2 SER A 39 -8.030 6.022 -2.367 1.00 1.32 H new ATOM 0 HB3 SER A 39 -6.593 5.887 -3.360 1.00 1.32 H new ATOM 0 HG SER A 39 -8.349 6.890 -4.489 1.00 1.73 H new ATOM 582 N PRO A 40 -9.480 3.592 -1.404 1.00 1.45 N ATOM 583 CA PRO A 40 -8.774 4.090 -0.211 1.00 1.31 C ATOM 584 C PRO A 40 -7.610 3.202 0.234 1.00 1.02 C ATOM 585 O PRO A 40 -7.701 1.978 0.126 1.00 1.18 O ATOM 586 CB PRO A 40 -9.823 4.139 0.911 1.00 1.65 C ATOM 587 CG PRO A 40 -11.148 4.171 0.161 1.00 1.51 C ATOM 588 CD PRO A 40 -10.853 3.285 -1.036 1.00 1.71 C ATOM 0 HA PRO A 40 -8.335 5.060 -0.442 1.00 1.31 H new ATOM 0 HB2 PRO A 40 -9.753 3.269 1.564 1.00 1.65 H new ATOM 0 HB3 PRO A 40 -9.697 5.020 1.540 1.00 1.65 H new ATOM 0 HG2 PRO A 40 -11.968 3.782 0.764 1.00 1.51 H new ATOM 0 HG3 PRO A 40 -11.424 5.182 -0.138 1.00 1.51 H new ATOM 0 HD2 PRO A 40 -10.967 2.231 -0.784 1.00 1.71 H new ATOM 0 HD3 PRO A 40 -11.538 3.492 -1.858 1.00 1.71 H new ATOM 596 N ILE A 41 -6.540 3.798 0.761 1.00 0.81 N ATOM 597 CA ILE A 41 -5.369 3.058 1.246 1.00 0.71 C ATOM 598 C ILE A 41 -4.772 3.686 2.509 1.00 0.70 C ATOM 599 O ILE A 41 -4.839 4.902 2.713 1.00 0.78 O ATOM 600 CB ILE A 41 -4.340 2.884 0.097 1.00 0.65 C ATOM 601 CG1 ILE A 41 -3.797 1.446 0.094 1.00 1.03 C ATOM 602 CG2 ILE A 41 -3.176 3.887 0.154 1.00 1.33 C ATOM 603 CD1 ILE A 41 -2.988 1.101 -1.153 1.00 1.95 C ATOM 0 H ILE A 41 -6.458 4.809 0.865 1.00 0.81 H new ATOM 0 HA ILE A 41 -5.686 2.061 1.552 1.00 0.71 H new ATOM 0 HB ILE A 41 -4.875 3.089 -0.830 1.00 0.65 H new ATOM 0 HG12 ILE A 41 -3.171 1.301 0.975 1.00 1.03 H new ATOM 0 HG13 ILE A 41 -4.632 0.751 0.179 1.00 1.03 H new ATOM 0 HG21 ILE A 41 -2.498 3.705 -0.680 1.00 1.33 H new ATOM 0 HG22 ILE A 41 -3.567 4.902 0.089 1.00 1.33 H new ATOM 0 HG23 ILE A 41 -2.637 3.766 1.094 1.00 1.33 H new ATOM 0 HD11 ILE A 41 -2.637 0.071 -1.086 1.00 1.95 H new ATOM 0 HD12 ILE A 41 -3.616 1.213 -2.037 1.00 1.95 H new ATOM 0 HD13 ILE A 41 -2.132 1.772 -1.229 1.00 1.95 H new ATOM 615 N SER A 42 -4.156 2.858 3.349 1.00 0.77 N ATOM 616 CA SER A 42 -3.486 3.284 4.578 1.00 0.85 C ATOM 617 C SER A 42 -1.997 3.481 4.364 1.00 0.74 C ATOM 618 O SER A 42 -1.313 2.621 3.820 1.00 0.77 O ATOM 619 CB SER A 42 -3.722 2.241 5.658 1.00 0.97 C ATOM 620 OG SER A 42 -3.210 2.623 6.922 1.00 1.16 O ATOM 0 H SER A 42 -4.107 1.851 3.192 1.00 0.77 H new ATOM 0 HA SER A 42 -3.903 4.243 4.884 1.00 0.85 H new ATOM 0 HB2 SER A 42 -4.792 2.055 5.747 1.00 0.97 H new ATOM 0 HB3 SER A 42 -3.260 1.302 5.354 1.00 0.97 H new ATOM 0 HG SER A 42 -3.392 1.916 7.576 1.00 1.16 H new ATOM 626 N GLU A 43 -1.456 4.566 4.906 1.00 0.81 N ATOM 627 CA GLU A 43 -0.002 4.792 4.924 1.00 0.82 C ATOM 628 C GLU A 43 0.749 3.797 5.828 1.00 0.78 C ATOM 629 O GLU A 43 1.972 3.693 5.763 1.00 0.78 O ATOM 630 CB GLU A 43 0.285 6.252 5.276 1.00 1.05 C ATOM 631 CG GLU A 43 -0.081 6.661 6.704 1.00 1.29 C ATOM 632 CD GLU A 43 1.143 6.677 7.623 1.00 1.70 C ATOM 633 OE1 GLU A 43 1.448 5.639 8.255 1.00 2.97 O ATOM 634 OE2 GLU A 43 1.834 7.721 7.723 1.00 2.26 O ATOM 0 H GLU A 43 -1.999 5.311 5.343 1.00 0.81 H new ATOM 0 HA GLU A 43 0.386 4.599 3.924 1.00 0.82 H new ATOM 0 HB2 GLU A 43 1.346 6.445 5.121 1.00 1.05 H new ATOM 0 HB3 GLU A 43 -0.260 6.891 4.581 1.00 1.05 H new ATOM 0 HG2 GLU A 43 -0.540 7.650 6.692 1.00 1.29 H new ATOM 0 HG3 GLU A 43 -0.824 5.969 7.101 1.00 1.29 H new ATOM 641 N ASN A 44 0.019 3.021 6.632 1.00 0.97 N ATOM 642 CA ASN A 44 0.488 1.869 7.391 1.00 1.03 C ATOM 643 C ASN A 44 -0.303 0.586 7.056 1.00 1.31 C ATOM 644 O ASN A 44 -0.584 -0.218 7.940 1.00 2.40 O ATOM 645 CB ASN A 44 0.584 2.256 8.879 1.00 1.60 C ATOM 646 CG ASN A 44 -0.663 2.837 9.485 1.00 2.31 C ATOM 647 OD1 ASN A 44 -1.519 2.159 10.039 1.00 2.93 O ATOM 648 ND2 ASN A 44 -0.749 4.138 9.462 1.00 3.19 N ATOM 0 H ASN A 44 -0.976 3.194 6.776 1.00 0.97 H new ATOM 0 HA ASN A 44 1.499 1.593 7.092 1.00 1.03 H new ATOM 0 HB2 ASN A 44 0.863 1.369 9.448 1.00 1.60 H new ATOM 0 HB3 ASN A 44 1.393 2.978 8.996 1.00 1.60 H new ATOM 0 HD21 ASN A 44 -1.538 4.605 9.910 1.00 3.19 H new ATOM 0 HD22 ASN A 44 -0.028 4.689 8.996 1.00 3.19 H new ATOM 655 N GLY A 45 -0.654 0.399 5.779 1.00 1.07 N ATOM 656 CA GLY A 45 -0.831 -0.919 5.157 1.00 1.15 C ATOM 657 C GLY A 45 0.470 -1.453 4.535 1.00 1.70 C ATOM 658 O GLY A 45 1.554 -0.959 4.859 1.00 3.75 O ATOM 0 H GLY A 45 -0.826 1.173 5.137 1.00 1.07 H new ATOM 0 HA2 GLY A 45 -1.190 -1.626 5.905 1.00 1.15 H new ATOM 0 HA3 GLY A 45 -1.599 -0.854 4.386 1.00 1.15 H new ATOM 662 N TRP A 46 0.378 -2.463 3.663 1.00 0.56 N ATOM 663 CA TRP A 46 1.473 -2.966 2.806 1.00 0.45 C ATOM 664 C TRP A 46 0.933 -3.823 1.646 1.00 0.41 C ATOM 665 O TRP A 46 -0.084 -4.492 1.834 1.00 0.50 O ATOM 666 CB TRP A 46 2.410 -3.847 3.646 1.00 0.50 C ATOM 667 CG TRP A 46 3.469 -4.592 2.886 1.00 0.55 C ATOM 668 CD1 TRP A 46 4.658 -4.102 2.472 1.00 0.68 C ATOM 669 CD2 TRP A 46 3.412 -5.961 2.382 1.00 0.58 C ATOM 670 NE1 TRP A 46 5.363 -5.093 1.806 1.00 0.77 N ATOM 671 CE2 TRP A 46 4.648 -6.265 1.742 1.00 0.70 C ATOM 672 CE3 TRP A 46 2.432 -6.974 2.394 1.00 0.67 C ATOM 673 CZ2 TRP A 46 4.915 -7.521 1.183 1.00 0.80 C ATOM 674 CZ3 TRP A 46 2.674 -8.232 1.811 1.00 0.79 C ATOM 675 CH2 TRP A 46 3.913 -8.504 1.208 1.00 0.82 C ATOM 0 H TRP A 46 -0.492 -2.977 3.525 1.00 0.56 H new ATOM 0 HA TRP A 46 1.999 -2.103 2.398 1.00 0.45 H new ATOM 0 HB2 TRP A 46 2.899 -3.217 4.389 1.00 0.50 H new ATOM 0 HB3 TRP A 46 1.804 -4.571 4.191 1.00 0.50 H new ATOM 0 HD1 TRP A 46 5.006 -3.093 2.635 1.00 0.68 H new ATOM 0 HE1 TRP A 46 6.296 -4.968 1.413 1.00 0.77 H new ATOM 0 HE3 TRP A 46 1.477 -6.781 2.860 1.00 0.67 H new ATOM 0 HZ2 TRP A 46 5.877 -7.730 0.739 1.00 0.80 H new ATOM 0 HZ3 TRP A 46 1.905 -8.990 1.827 1.00 0.79 H new ATOM 0 HH2 TRP A 46 4.095 -9.471 0.763 1.00 0.82 H new ATOM 686 N CYS A 47 1.628 -3.897 0.499 1.00 0.54 N ATOM 687 CA CYS A 47 1.282 -4.771 -0.633 1.00 0.50 C ATOM 688 C CYS A 47 2.429 -5.634 -1.193 1.00 0.45 C ATOM 689 O CYS A 47 3.621 -5.408 -0.968 1.00 0.58 O ATOM 690 CB CYS A 47 0.688 -3.912 -1.752 1.00 0.63 C ATOM 691 SG CYS A 47 1.980 -3.193 -2.770 1.00 0.74 S ATOM 0 H CYS A 47 2.464 -3.338 0.330 1.00 0.54 H new ATOM 0 HA CYS A 47 0.566 -5.492 -0.239 1.00 0.50 H new ATOM 0 HB2 CYS A 47 0.029 -4.521 -2.371 1.00 0.63 H new ATOM 0 HB3 CYS A 47 0.077 -3.119 -1.321 1.00 0.63 H new ATOM 696 N ARG A 48 2.034 -6.616 -2.012 1.00 0.43 N ATOM 697 CA ARG A 48 2.902 -7.563 -2.734 1.00 0.55 C ATOM 698 C ARG A 48 3.479 -6.997 -4.037 1.00 0.63 C ATOM 699 O ARG A 48 4.264 -7.689 -4.692 1.00 0.99 O ATOM 700 CB ARG A 48 2.089 -8.843 -3.027 1.00 0.74 C ATOM 701 CG ARG A 48 1.754 -9.662 -1.781 1.00 1.14 C ATOM 702 CD ARG A 48 2.839 -10.692 -1.445 1.00 1.98 C ATOM 703 NE ARG A 48 2.637 -11.927 -2.224 1.00 2.14 N ATOM 704 CZ ARG A 48 3.280 -13.073 -2.130 1.00 2.98 C ATOM 705 NH1 ARG A 48 4.323 -13.278 -1.389 1.00 4.09 N ATOM 706 NH2 ARG A 48 2.871 -14.084 -2.828 1.00 3.64 N ATOM 0 H ARG A 48 1.046 -6.783 -2.201 1.00 0.43 H new ATOM 0 HA ARG A 48 3.760 -7.775 -2.096 1.00 0.55 H new ATOM 0 HB2 ARG A 48 1.161 -8.566 -3.528 1.00 0.74 H new ATOM 0 HB3 ARG A 48 2.651 -9.468 -3.721 1.00 0.74 H new ATOM 0 HG2 ARG A 48 1.621 -8.990 -0.933 1.00 1.14 H new ATOM 0 HG3 ARG A 48 0.805 -10.176 -1.932 1.00 1.14 H new ATOM 0 HD2 ARG A 48 3.823 -10.276 -1.661 1.00 1.98 H new ATOM 0 HD3 ARG A 48 2.816 -10.919 -0.379 1.00 1.98 H new ATOM 0 HE ARG A 48 1.902 -11.889 -2.930 1.00 2.14 H new ATOM 0 HH11 ARG A 48 4.703 -12.520 -0.822 1.00 4.09 H new ATOM 0 HH12 ARG A 48 4.764 -14.198 -1.372 1.00 4.09 H new ATOM 0 HH21 ARG A 48 2.061 -13.987 -3.440 1.00 3.64 H new ATOM 0 HH22 ARG A 48 3.359 -14.978 -2.766 1.00 3.64 H new ATOM 720 N LEU A 49 3.090 -5.786 -4.449 1.00 0.51 N ATOM 721 CA LEU A 49 3.408 -5.227 -5.773 1.00 0.68 C ATOM 722 C LEU A 49 4.335 -3.998 -5.710 1.00 0.85 C ATOM 723 O LEU A 49 5.141 -3.817 -6.624 1.00 1.24 O ATOM 724 CB LEU A 49 2.078 -4.999 -6.517 1.00 0.85 C ATOM 725 CG LEU A 49 2.179 -4.850 -8.049 1.00 1.24 C ATOM 726 CD1 LEU A 49 2.762 -6.094 -8.724 1.00 1.82 C ATOM 727 CD2 LEU A 49 0.779 -4.636 -8.635 1.00 2.24 C ATOM 0 H LEU A 49 2.538 -5.156 -3.867 1.00 0.51 H new ATOM 0 HA LEU A 49 4.006 -5.936 -6.346 1.00 0.68 H new ATOM 0 HB2 LEU A 49 1.413 -5.834 -6.296 1.00 0.85 H new ATOM 0 HB3 LEU A 49 1.608 -4.102 -6.114 1.00 0.85 H new ATOM 0 HG LEU A 49 2.838 -4.002 -8.236 1.00 1.24 H new ATOM 0 HD11 LEU A 49 2.810 -5.934 -9.801 1.00 1.82 H new ATOM 0 HD12 LEU A 49 3.765 -6.281 -8.339 1.00 1.82 H new ATOM 0 HD13 LEU A 49 2.127 -6.954 -8.513 1.00 1.82 H new ATOM 0 HD21 LEU A 49 0.850 -4.531 -9.718 1.00 2.24 H new ATOM 0 HD22 LEU A 49 0.149 -5.492 -8.394 1.00 2.24 H new ATOM 0 HD23 LEU A 49 0.341 -3.733 -8.210 1.00 2.24 H new ATOM 739 N TYR A 50 4.329 -3.253 -4.598 1.00 0.99 N ATOM 740 CA TYR A 50 5.401 -2.344 -4.156 1.00 1.01 C ATOM 741 C TYR A 50 5.745 -1.197 -5.138 1.00 2.14 C ATOM 742 O TYR A 50 5.035 -0.945 -6.119 1.00 3.84 O ATOM 743 CB TYR A 50 6.622 -3.215 -3.755 1.00 2.05 C ATOM 744 CG TYR A 50 7.289 -2.880 -2.432 1.00 1.50 C ATOM 745 CD1 TYR A 50 6.531 -2.893 -1.245 1.00 2.71 C ATOM 746 CD2 TYR A 50 8.679 -2.647 -2.372 1.00 1.99 C ATOM 747 CE1 TYR A 50 7.155 -2.629 -0.010 1.00 3.14 C ATOM 748 CE2 TYR A 50 9.308 -2.406 -1.133 1.00 2.97 C ATOM 749 CZ TYR A 50 8.541 -2.382 0.050 1.00 3.10 C ATOM 750 OH TYR A 50 9.115 -2.150 1.256 1.00 4.28 O ATOM 0 H TYR A 50 3.542 -3.266 -3.950 1.00 0.99 H new ATOM 0 HA TYR A 50 5.042 -1.785 -3.292 1.00 1.01 H new ATOM 0 HB2 TYR A 50 6.302 -4.256 -3.721 1.00 2.05 H new ATOM 0 HB3 TYR A 50 7.370 -3.137 -4.544 1.00 2.05 H new ATOM 0 HD1 TYR A 50 5.473 -3.105 -1.282 1.00 2.71 H new ATOM 0 HD2 TYR A 50 9.264 -2.653 -3.280 1.00 1.99 H new ATOM 0 HE1 TYR A 50 6.568 -2.616 0.896 1.00 3.14 H new ATOM 0 HE2 TYR A 50 10.374 -2.240 -1.090 1.00 2.97 H new ATOM 0 HH TYR A 50 10.076 -1.998 1.137 1.00 4.28 H new ATOM 760 N ALA A 51 6.834 -0.462 -4.882 1.00 1.73 N ATOM 761 CA ALA A 51 7.301 0.606 -5.771 1.00 2.86 C ATOM 762 C ALA A 51 7.785 0.087 -7.131 1.00 3.87 C ATOM 763 O ALA A 51 8.704 -0.727 -7.201 1.00 3.99 O ATOM 764 CB ALA A 51 8.387 1.428 -5.072 1.00 2.76 C ATOM 0 H ALA A 51 7.415 -0.591 -4.054 1.00 1.73 H new ATOM 0 HA ALA A 51 6.446 1.247 -5.985 1.00 2.86 H new ATOM 0 HB1 ALA A 51 8.729 2.220 -5.738 1.00 2.76 H new ATOM 0 HB2 ALA A 51 7.980 1.870 -4.162 1.00 2.76 H new ATOM 0 HB3 ALA A 51 9.226 0.780 -4.817 1.00 2.76 H new ATOM 770 N GLY A 52 7.190 0.604 -8.211 1.00 5.56 N ATOM 771 CA GLY A 52 7.619 0.386 -9.587 1.00 7.16 C ATOM 772 C GLY A 52 8.440 1.538 -10.185 1.00 7.83 C ATOM 773 O GLY A 52 9.382 1.292 -10.940 1.00 7.78 O ATOM 0 H GLY A 52 6.369 1.206 -8.144 1.00 5.56 H new ATOM 0 HA2 GLY A 52 8.212 -0.527 -9.629 1.00 7.16 H new ATOM 0 HA3 GLY A 52 6.738 0.223 -10.208 1.00 7.16 H new ATOM 777 N LYS A 53 8.078 2.782 -9.817 1.00 8.68 N ATOM 778 CA LYS A 53 8.590 4.088 -10.296 1.00 9.65 C ATOM 779 C LYS A 53 9.250 4.038 -11.691 1.00 11.23 C ATOM 780 O LYS A 53 10.454 4.273 -11.856 1.00 11.65 O ATOM 781 CB LYS A 53 9.479 4.744 -9.223 1.00 9.01 C ATOM 782 CG LYS A 53 8.714 5.299 -8.001 1.00 7.98 C ATOM 783 CD LYS A 53 7.743 6.443 -8.360 1.00 8.73 C ATOM 784 CE LYS A 53 7.373 7.382 -7.196 1.00 8.21 C ATOM 785 NZ LYS A 53 6.775 6.678 -6.039 1.00 8.09 N ATOM 0 H LYS A 53 7.353 2.914 -9.112 1.00 8.68 H new ATOM 0 HA LYS A 53 7.722 4.730 -10.449 1.00 9.65 H new ATOM 0 HB2 LYS A 53 10.207 4.011 -8.876 1.00 9.01 H new ATOM 0 HB3 LYS A 53 10.040 5.557 -9.683 1.00 9.01 H new ATOM 0 HG2 LYS A 53 8.154 4.489 -7.533 1.00 7.98 H new ATOM 0 HG3 LYS A 53 9.432 5.658 -7.264 1.00 7.98 H new ATOM 0 HD2 LYS A 53 8.188 7.038 -9.158 1.00 8.73 H new ATOM 0 HD3 LYS A 53 6.827 6.008 -8.759 1.00 8.73 H new ATOM 0 HE2 LYS A 53 8.268 7.911 -6.867 1.00 8.21 H new ATOM 0 HE3 LYS A 53 6.672 8.135 -7.555 1.00 8.21 H new ATOM 0 HZ1 LYS A 53 6.141 7.325 -5.529 1.00 8.09 H new ATOM 0 HZ2 LYS A 53 6.234 5.856 -6.375 1.00 8.09 H new ATOM 0 HZ3 LYS A 53 7.530 6.358 -5.399 1.00 8.09 H new ATOM 799 N ALA A 54 8.428 3.704 -12.688 1.00 12.41 N ATOM 800 CA ALA A 54 8.812 3.473 -14.091 1.00 14.08 C ATOM 801 C ALA A 54 8.079 4.405 -15.066 1.00 15.77 C ATOM 802 O ALA A 54 8.080 5.638 -14.852 1.00 16.23 O ATOM 803 CB ALA A 54 8.611 1.979 -14.394 1.00 14.52 C ATOM 0 H ALA A 54 7.427 3.580 -12.536 1.00 12.41 H new ATOM 0 HA ALA A 54 9.863 3.724 -14.237 1.00 14.08 H new ATOM 0 HB1 ALA A 54 8.888 1.777 -15.429 1.00 14.52 H new ATOM 0 HB2 ALA A 54 9.237 1.385 -13.728 1.00 14.52 H new ATOM 0 HB3 ALA A 54 7.565 1.714 -14.240 1.00 14.52 H new TER 809 ALA A 54 HETATM 810 FE1 SF4 A 101 1.015 1.117 -2.185 1.00 0.22 FE HETATM 811 FE2 SF4 A 101 3.454 0.516 -1.334 1.00 0.32 FE HETATM 812 FE3 SF4 A 101 1.299 0.127 -0.016 1.00 0.19 FE HETATM 813 FE4 SF4 A 101 1.789 -1.333 -1.779 1.00 0.36 FE HETATM 814 S1 SF4 A 101 3.074 -1.233 0.033 1.00 0.34 S HETATM 815 S2 SF4 A 101 -0.233 -0.566 -1.316 1.00 0.34 S HETATM 816 S3 SF4 A 101 2.702 0.015 -3.329 1.00 0.33 S HETATM 817 S4 SF4 A 101 2.042 2.168 -0.633 1.00 0.31 S