USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 399 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 42 SER OG : rot -149:sc= 1.43 USER MOD Set 1.2: A 44 ASN : amide:sc= 0.474 K(o=1.9,f=-6.6!) USER MOD Set 2.1: A 33 SER OG : rot 180:sc= 0.551 USER MOD Set 2.2: A 39 SER OG : rot -133:sc= 0.615 USER MOD Set 3.1: A 27 GLN : amide:sc= 0.179 K(o=2,f=0.95) USER MOD Set 3.2: A 36 THR OG1 : rot 94:sc= 1.86 USER MOD Single : A 1 VAL N :NH3+ 180:sc= -0.0116 (180deg=-0.0116) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ -172:sc= 0.925 (180deg=0.803) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0.397 USER MOD Single : A 7 HIS : no HD1:sc= -0.736! K(o=-0.74!,f=-1.6) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.0156 X(o=0.016,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.798 K(o=0.8,f=-1.6) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -46:sc= 0.00404 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ -101:sc= 1.24 (180deg=-0.216) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -5.558 9.045 -18.019 1.00 4.99 N ATOM 2 CA VAL A 1 -4.557 8.124 -17.420 1.00 4.59 C ATOM 3 C VAL A 1 -5.059 6.681 -17.389 1.00 4.12 C ATOM 4 O VAL A 1 -6.267 6.453 -17.373 1.00 4.15 O ATOM 5 CB VAL A 1 -4.115 8.553 -16.010 1.00 4.79 C ATOM 6 CG1 VAL A 1 -3.202 9.779 -16.096 1.00 5.44 C ATOM 7 CG2 VAL A 1 -5.282 8.834 -15.055 1.00 5.03 C ATOM 0 H1 VAL A 1 -5.180 10.014 -18.022 1.00 4.99 H new ATOM 0 H2 VAL A 1 -5.761 8.750 -18.995 1.00 4.99 H new ATOM 0 H3 VAL A 1 -6.434 9.017 -17.459 1.00 4.99 H new ATOM 0 HA VAL A 1 -3.685 8.180 -18.071 1.00 4.59 H new ATOM 0 HB VAL A 1 -3.572 7.706 -15.590 1.00 4.79 H new ATOM 0 HG11 VAL A 1 -2.895 10.075 -15.093 1.00 5.44 H new ATOM 0 HG12 VAL A 1 -2.320 9.535 -16.689 1.00 5.44 H new ATOM 0 HG13 VAL A 1 -3.740 10.601 -16.568 1.00 5.44 H new ATOM 0 HG21 VAL A 1 -4.892 9.131 -14.081 1.00 5.03 H new ATOM 0 HG22 VAL A 1 -5.898 9.637 -15.459 1.00 5.03 H new ATOM 0 HG23 VAL A 1 -5.887 7.934 -14.945 1.00 5.03 H new ATOM 19 N THR A 2 -4.144 5.706 -17.370 1.00 3.98 N ATOM 20 CA THR A 2 -4.429 4.257 -17.277 1.00 3.77 C ATOM 21 C THR A 2 -4.493 3.803 -15.815 1.00 3.31 C ATOM 22 O THR A 2 -3.568 4.084 -15.050 1.00 3.54 O ATOM 23 CB THR A 2 -3.347 3.420 -17.992 1.00 4.27 C ATOM 24 OG1 THR A 2 -3.008 3.992 -19.234 1.00 5.01 O ATOM 25 CG2 THR A 2 -3.821 1.998 -18.292 1.00 4.56 C ATOM 0 H THR A 2 -3.145 5.904 -17.421 1.00 3.98 H new ATOM 0 HA THR A 2 -5.392 4.098 -17.761 1.00 3.77 H new ATOM 0 HB THR A 2 -2.495 3.400 -17.312 1.00 4.27 H new ATOM 0 HG1 THR A 2 -2.320 3.446 -19.669 1.00 5.01 H new ATOM 0 HG21 THR A 2 -3.026 1.448 -18.795 1.00 4.56 H new ATOM 0 HG22 THR A 2 -4.076 1.495 -17.359 1.00 4.56 H new ATOM 0 HG23 THR A 2 -4.700 2.036 -18.936 1.00 4.56 H new ATOM 33 N LYS A 3 -5.535 3.060 -15.423 1.00 2.93 N ATOM 34 CA LYS A 3 -5.729 2.605 -14.033 1.00 2.54 C ATOM 35 C LYS A 3 -4.781 1.456 -13.658 1.00 2.28 C ATOM 36 O LYS A 3 -4.565 0.548 -14.472 1.00 2.37 O ATOM 37 CB LYS A 3 -7.213 2.245 -13.815 1.00 2.58 C ATOM 38 CG LYS A 3 -7.640 2.398 -12.346 1.00 2.55 C ATOM 39 CD LYS A 3 -9.107 1.989 -12.137 1.00 3.06 C ATOM 40 CE LYS A 3 -9.558 2.384 -10.727 1.00 3.20 C ATOM 41 NZ LYS A 3 -10.656 1.526 -10.221 1.00 3.87 N ATOM 0 H LYS A 3 -6.271 2.754 -16.059 1.00 2.93 H new ATOM 0 HA LYS A 3 -5.470 3.421 -13.358 1.00 2.54 H new ATOM 0 HB2 LYS A 3 -7.836 2.885 -14.441 1.00 2.58 H new ATOM 0 HB3 LYS A 3 -7.387 1.218 -14.137 1.00 2.58 H new ATOM 0 HG2 LYS A 3 -6.997 1.785 -11.714 1.00 2.55 H new ATOM 0 HG3 LYS A 3 -7.502 3.433 -12.032 1.00 2.55 H new ATOM 0 HD2 LYS A 3 -9.739 2.474 -12.881 1.00 3.06 H new ATOM 0 HD3 LYS A 3 -9.218 0.914 -12.277 1.00 3.06 H new ATOM 0 HE2 LYS A 3 -8.709 2.321 -10.046 1.00 3.20 H new ATOM 0 HE3 LYS A 3 -9.886 3.423 -10.732 1.00 3.20 H new ATOM 0 HZ1 LYS A 3 -11.016 1.915 -9.326 1.00 3.87 H new ATOM 0 HZ2 LYS A 3 -11.425 1.498 -10.921 1.00 3.87 H new ATOM 0 HZ3 LYS A 3 -10.298 0.563 -10.061 1.00 3.87 H new ATOM 55 N LYS A 4 -4.226 1.473 -12.439 1.00 2.12 N ATOM 56 CA LYS A 4 -3.366 0.419 -11.862 1.00 1.97 C ATOM 57 C LYS A 4 -4.095 -0.881 -11.522 1.00 1.70 C ATOM 58 O LYS A 4 -5.286 -1.073 -11.780 1.00 1.77 O ATOM 59 CB LYS A 4 -2.669 0.987 -10.601 1.00 2.01 C ATOM 60 CG LYS A 4 -1.485 1.865 -10.973 1.00 2.40 C ATOM 61 CD LYS A 4 -0.231 1.136 -11.473 1.00 2.90 C ATOM 62 CE LYS A 4 0.830 2.203 -11.751 1.00 3.20 C ATOM 63 NZ LYS A 4 1.943 1.690 -12.586 1.00 3.76 N ATOM 0 H LYS A 4 -4.367 2.253 -11.797 1.00 2.12 H new ATOM 0 HA LYS A 4 -2.642 0.146 -12.630 1.00 1.97 H new ATOM 0 HB2 LYS A 4 -3.384 1.566 -10.017 1.00 2.01 H new ATOM 0 HB3 LYS A 4 -2.331 0.166 -9.969 1.00 2.01 H new ATOM 0 HG2 LYS A 4 -1.806 2.564 -11.746 1.00 2.40 H new ATOM 0 HG3 LYS A 4 -1.211 2.458 -10.101 1.00 2.40 H new ATOM 0 HD2 LYS A 4 0.124 0.425 -10.727 1.00 2.90 H new ATOM 0 HD3 LYS A 4 -0.451 0.567 -12.376 1.00 2.90 H new ATOM 0 HE2 LYS A 4 0.365 3.052 -12.252 1.00 3.20 H new ATOM 0 HE3 LYS A 4 1.228 2.570 -10.805 1.00 3.20 H new ATOM 0 HZ1 LYS A 4 2.635 2.449 -12.746 1.00 3.76 H new ATOM 0 HZ2 LYS A 4 2.406 0.897 -12.098 1.00 3.76 H new ATOM 0 HZ3 LYS A 4 1.569 1.364 -13.500 1.00 3.76 H new ATOM 77 N ALA A 5 -3.326 -1.773 -10.914 1.00 1.48 N ATOM 78 CA ALA A 5 -3.828 -2.913 -10.145 1.00 1.15 C ATOM 79 C ALA A 5 -4.740 -2.466 -8.985 1.00 0.85 C ATOM 80 O ALA A 5 -4.478 -1.453 -8.331 1.00 0.88 O ATOM 81 CB ALA A 5 -2.630 -3.692 -9.589 1.00 1.12 C ATOM 0 H ALA A 5 -2.307 -1.726 -10.940 1.00 1.48 H new ATOM 0 HA ALA A 5 -4.425 -3.541 -10.806 1.00 1.15 H new ATOM 0 HB1 ALA A 5 -2.987 -4.546 -9.013 1.00 1.12 H new ATOM 0 HB2 ALA A 5 -2.011 -4.044 -10.414 1.00 1.12 H new ATOM 0 HB3 ALA A 5 -2.040 -3.041 -8.945 1.00 1.12 H new ATOM 87 N SER A 6 -5.777 -3.253 -8.684 1.00 0.72 N ATOM 88 CA SER A 6 -6.525 -3.104 -7.429 1.00 0.66 C ATOM 89 C SER A 6 -5.659 -3.436 -6.210 1.00 0.50 C ATOM 90 O SER A 6 -4.703 -4.202 -6.307 1.00 0.40 O ATOM 91 CB SER A 6 -7.789 -3.969 -7.433 1.00 0.71 C ATOM 92 OG SER A 6 -7.461 -5.333 -7.591 1.00 0.78 O ATOM 0 H SER A 6 -6.118 -3.999 -9.290 1.00 0.72 H new ATOM 0 HA SER A 6 -6.821 -2.057 -7.356 1.00 0.66 H new ATOM 0 HB2 SER A 6 -8.335 -3.827 -6.501 1.00 0.71 H new ATOM 0 HB3 SER A 6 -8.449 -3.653 -8.241 1.00 0.71 H new ATOM 0 HG SER A 6 -8.281 -5.869 -7.589 1.00 0.78 H new ATOM 98 N HIS A 7 -6.029 -2.932 -5.029 1.00 0.57 N ATOM 99 CA HIS A 7 -5.400 -3.301 -3.741 1.00 0.53 C ATOM 100 C HIS A 7 -5.454 -4.809 -3.452 1.00 0.47 C ATOM 101 O HIS A 7 -4.569 -5.380 -2.821 1.00 0.54 O ATOM 102 CB HIS A 7 -6.018 -2.467 -2.600 1.00 0.79 C ATOM 103 CG HIS A 7 -7.379 -1.856 -2.845 1.00 1.01 C ATOM 104 ND1 HIS A 7 -8.606 -2.371 -2.420 1.00 1.41 N ATOM 105 CD2 HIS A 7 -7.604 -0.684 -3.504 1.00 1.20 C ATOM 106 CE1 HIS A 7 -9.537 -1.496 -2.845 1.00 1.74 C ATOM 107 NE2 HIS A 7 -8.961 -0.472 -3.492 1.00 1.59 N ATOM 0 H HIS A 7 -6.780 -2.249 -4.931 1.00 0.57 H new ATOM 0 HA HIS A 7 -4.338 -3.065 -3.812 1.00 0.53 H new ATOM 0 HB2 HIS A 7 -6.088 -3.103 -1.717 1.00 0.79 H new ATOM 0 HB3 HIS A 7 -5.325 -1.661 -2.358 1.00 0.79 H new ATOM 0 HD2 HIS A 7 -6.857 -0.044 -3.951 1.00 1.20 H new ATOM 0 HE1 HIS A 7 -10.600 -1.604 -2.687 1.00 1.74 H new ATOM 0 HE2 HIS A 7 -9.446 0.325 -3.903 1.00 1.59 H new ATOM 115 N LYS A 8 -6.458 -5.461 -4.021 1.00 0.62 N ATOM 116 CA LYS A 8 -6.681 -6.915 -4.045 1.00 0.68 C ATOM 117 C LYS A 8 -5.657 -7.648 -4.911 1.00 0.55 C ATOM 118 O LYS A 8 -4.957 -8.537 -4.430 1.00 0.61 O ATOM 119 CB LYS A 8 -8.087 -7.217 -4.582 1.00 0.88 C ATOM 120 CG LYS A 8 -9.247 -6.592 -3.807 1.00 2.18 C ATOM 121 CD LYS A 8 -9.276 -7.026 -2.332 1.00 2.79 C ATOM 122 CE LYS A 8 -10.699 -7.235 -1.796 1.00 4.04 C ATOM 123 NZ LYS A 8 -11.472 -5.974 -1.744 1.00 5.86 N ATOM 0 H LYS A 8 -7.196 -4.959 -4.516 1.00 0.62 H new ATOM 0 HA LYS A 8 -6.574 -7.270 -3.020 1.00 0.68 H new ATOM 0 HB2 LYS A 8 -8.141 -6.876 -5.616 1.00 0.88 H new ATOM 0 HB3 LYS A 8 -8.225 -8.298 -4.595 1.00 0.88 H new ATOM 0 HG2 LYS A 8 -9.171 -5.506 -3.861 1.00 2.18 H new ATOM 0 HG3 LYS A 8 -10.188 -6.870 -4.282 1.00 2.18 H new ATOM 0 HD2 LYS A 8 -8.712 -7.952 -2.220 1.00 2.79 H new ATOM 0 HD3 LYS A 8 -8.773 -6.272 -1.727 1.00 2.79 H new ATOM 0 HE2 LYS A 8 -11.221 -7.952 -2.429 1.00 4.04 H new ATOM 0 HE3 LYS A 8 -10.648 -7.669 -0.797 1.00 4.04 H new ATOM 0 HZ1 LYS A 8 -12.425 -6.166 -1.376 1.00 5.86 H new ATOM 0 HZ2 LYS A 8 -10.990 -5.297 -1.119 1.00 5.86 H new ATOM 0 HZ3 LYS A 8 -11.545 -5.572 -2.700 1.00 5.86 H new ATOM 137 N ASP A 9 -5.557 -7.256 -6.181 1.00 0.51 N ATOM 138 CA ASP A 9 -4.571 -7.787 -7.143 1.00 0.56 C ATOM 139 C ASP A 9 -3.122 -7.541 -6.714 1.00 0.54 C ATOM 140 O ASP A 9 -2.252 -8.398 -6.885 1.00 0.71 O ATOM 141 CB ASP A 9 -4.788 -7.134 -8.503 1.00 0.67 C ATOM 142 CG ASP A 9 -4.002 -7.835 -9.614 1.00 1.54 C ATOM 143 OD1 ASP A 9 -2.897 -7.383 -9.992 1.00 2.72 O ATOM 144 OD2 ASP A 9 -4.508 -8.851 -10.147 1.00 2.14 O ATOM 0 H ASP A 9 -6.168 -6.546 -6.585 1.00 0.51 H new ATOM 0 HA ASP A 9 -4.726 -8.865 -7.188 1.00 0.56 H new ATOM 0 HB2 ASP A 9 -5.850 -7.150 -8.746 1.00 0.67 H new ATOM 0 HB3 ASP A 9 -4.488 -6.087 -8.453 1.00 0.67 H new ATOM 149 N ALA A 10 -2.896 -6.373 -6.120 1.00 0.42 N ATOM 150 CA ALA A 10 -1.645 -5.988 -5.481 1.00 0.48 C ATOM 151 C ALA A 10 -1.370 -6.734 -4.160 1.00 0.52 C ATOM 152 O ALA A 10 -0.263 -6.649 -3.641 1.00 0.63 O ATOM 153 CB ALA A 10 -1.641 -4.466 -5.285 1.00 0.47 C ATOM 0 H ALA A 10 -3.606 -5.643 -6.069 1.00 0.42 H new ATOM 0 HA ALA A 10 -0.827 -6.282 -6.139 1.00 0.48 H new ATOM 0 HB1 ALA A 10 -0.709 -4.163 -4.807 1.00 0.47 H new ATOM 0 HB2 ALA A 10 -1.728 -3.974 -6.254 1.00 0.47 H new ATOM 0 HB3 ALA A 10 -2.482 -4.178 -4.655 1.00 0.47 H new ATOM 159 N GLY A 11 -2.337 -7.466 -3.601 1.00 0.53 N ATOM 160 CA GLY A 11 -2.167 -8.267 -2.386 1.00 0.67 C ATOM 161 C GLY A 11 -1.917 -7.447 -1.115 1.00 0.66 C ATOM 162 O GLY A 11 -1.060 -7.821 -0.311 1.00 0.80 O ATOM 0 H GLY A 11 -3.279 -7.520 -3.988 1.00 0.53 H new ATOM 0 HA2 GLY A 11 -3.058 -8.877 -2.240 1.00 0.67 H new ATOM 0 HA3 GLY A 11 -1.332 -8.952 -2.531 1.00 0.67 H new ATOM 166 N TYR A 12 -2.627 -6.326 -0.958 1.00 0.57 N ATOM 167 CA TYR A 12 -2.577 -5.448 0.218 1.00 0.59 C ATOM 168 C TYR A 12 -3.159 -6.084 1.492 1.00 0.67 C ATOM 169 O TYR A 12 -3.756 -7.164 1.454 1.00 0.85 O ATOM 170 CB TYR A 12 -3.190 -4.069 -0.106 1.00 0.60 C ATOM 171 CG TYR A 12 -4.612 -3.792 0.372 1.00 0.97 C ATOM 172 CD1 TYR A 12 -5.634 -4.764 0.283 1.00 2.22 C ATOM 173 CD2 TYR A 12 -4.912 -2.522 0.905 1.00 2.08 C ATOM 174 CE1 TYR A 12 -6.927 -4.484 0.771 1.00 2.69 C ATOM 175 CE2 TYR A 12 -6.207 -2.233 1.374 1.00 2.35 C ATOM 176 CZ TYR A 12 -7.211 -3.220 1.333 1.00 2.11 C ATOM 177 OH TYR A 12 -8.431 -2.953 1.868 1.00 2.69 O ATOM 0 H TYR A 12 -3.276 -5.992 -1.671 1.00 0.57 H new ATOM 0 HA TYR A 12 -1.524 -5.295 0.455 1.00 0.59 H new ATOM 0 HB2 TYR A 12 -2.539 -3.305 0.319 1.00 0.60 H new ATOM 0 HB3 TYR A 12 -3.169 -3.939 -1.188 1.00 0.60 H new ATOM 0 HD1 TYR A 12 -5.424 -5.726 -0.161 1.00 2.22 H new ATOM 0 HD2 TYR A 12 -4.143 -1.766 0.954 1.00 2.08 H new ATOM 0 HE1 TYR A 12 -7.700 -5.236 0.715 1.00 2.69 H new ATOM 0 HE2 TYR A 12 -6.431 -1.252 1.766 1.00 2.35 H new ATOM 0 HH TYR A 12 -8.445 -2.034 2.209 1.00 2.69 H new ATOM 187 N GLN A 13 -2.985 -5.403 2.623 1.00 0.79 N ATOM 188 CA GLN A 13 -3.497 -5.794 3.939 1.00 0.81 C ATOM 189 C GLN A 13 -3.853 -4.550 4.775 1.00 0.82 C ATOM 190 O GLN A 13 -3.522 -3.419 4.411 1.00 0.91 O ATOM 191 CB GLN A 13 -2.511 -6.755 4.646 1.00 0.80 C ATOM 192 CG GLN A 13 -1.033 -6.598 4.252 1.00 0.71 C ATOM 193 CD GLN A 13 -0.116 -7.566 4.953 1.00 0.70 C ATOM 194 OE1 GLN A 13 -0.302 -8.781 4.952 1.00 0.82 O ATOM 195 NE2 GLN A 13 0.939 -7.052 5.531 1.00 0.65 N ATOM 0 H GLN A 13 -2.462 -4.528 2.651 1.00 0.79 H new ATOM 0 HA GLN A 13 -4.425 -6.351 3.814 1.00 0.81 H new ATOM 0 HB2 GLN A 13 -2.599 -6.610 5.723 1.00 0.80 H new ATOM 0 HB3 GLN A 13 -2.817 -7.780 4.437 1.00 0.80 H new ATOM 0 HG2 GLN A 13 -0.936 -6.734 3.175 1.00 0.71 H new ATOM 0 HG3 GLN A 13 -0.712 -5.580 4.475 1.00 0.71 H new ATOM 0 HE21 GLN A 13 1.083 -6.042 5.525 1.00 0.65 H new ATOM 0 HE22 GLN A 13 1.618 -7.661 5.987 1.00 0.65 H new ATOM 204 N GLU A 14 -4.539 -4.728 5.906 1.00 0.84 N ATOM 205 CA GLU A 14 -4.945 -3.609 6.782 1.00 0.92 C ATOM 206 C GLU A 14 -3.807 -3.032 7.651 1.00 0.92 C ATOM 207 O GLU A 14 -4.023 -2.082 8.413 1.00 0.99 O ATOM 208 CB GLU A 14 -6.160 -4.020 7.626 1.00 1.07 C ATOM 209 CG GLU A 14 -5.868 -5.054 8.720 1.00 1.20 C ATOM 210 CD GLU A 14 -7.153 -5.444 9.464 1.00 1.42 C ATOM 211 OE1 GLU A 14 -7.892 -4.552 9.949 1.00 2.62 O ATOM 212 OE2 GLU A 14 -7.445 -6.658 9.594 1.00 1.86 O ATOM 0 H GLU A 14 -4.831 -5.644 6.246 1.00 0.84 H new ATOM 0 HA GLU A 14 -5.224 -2.786 6.124 1.00 0.92 H new ATOM 0 HB2 GLU A 14 -6.578 -3.128 8.092 1.00 1.07 H new ATOM 0 HB3 GLU A 14 -6.926 -4.422 6.962 1.00 1.07 H new ATOM 0 HG2 GLU A 14 -5.417 -5.941 8.276 1.00 1.20 H new ATOM 0 HG3 GLU A 14 -5.144 -4.648 9.426 1.00 1.20 H new ATOM 219 N SER A 15 -2.618 -3.634 7.551 1.00 0.89 N ATOM 220 CA SER A 15 -1.445 -3.431 8.411 1.00 0.81 C ATOM 221 C SER A 15 -0.112 -3.743 7.694 1.00 0.72 C ATOM 222 O SER A 15 -0.105 -4.392 6.644 1.00 0.94 O ATOM 223 CB SER A 15 -1.567 -4.325 9.657 1.00 0.91 C ATOM 224 OG SER A 15 -1.990 -5.635 9.313 1.00 1.03 O ATOM 0 H SER A 15 -2.436 -4.321 6.820 1.00 0.89 H new ATOM 0 HA SER A 15 -1.427 -2.376 8.685 1.00 0.81 H new ATOM 0 HB2 SER A 15 -0.605 -4.374 10.168 1.00 0.91 H new ATOM 0 HB3 SER A 15 -2.277 -3.883 10.356 1.00 0.91 H new ATOM 0 HG SER A 15 -2.057 -6.181 10.124 1.00 1.03 H new ATOM 230 N PRO A 16 1.039 -3.330 8.263 1.00 0.51 N ATOM 231 CA PRO A 16 2.373 -3.600 7.711 1.00 0.44 C ATOM 232 C PRO A 16 2.738 -5.088 7.582 1.00 0.53 C ATOM 233 O PRO A 16 2.119 -5.963 8.197 1.00 0.85 O ATOM 234 CB PRO A 16 3.367 -2.913 8.652 1.00 0.33 C ATOM 235 CG PRO A 16 2.546 -1.916 9.453 1.00 0.35 C ATOM 236 CD PRO A 16 1.122 -2.457 9.427 1.00 0.43 C ATOM 0 HA PRO A 16 2.398 -3.222 6.689 1.00 0.44 H new ATOM 0 HB2 PRO A 16 3.852 -3.637 9.306 1.00 0.33 H new ATOM 0 HB3 PRO A 16 4.156 -2.411 8.091 1.00 0.33 H new ATOM 0 HG2 PRO A 16 2.916 -1.832 10.475 1.00 0.35 H new ATOM 0 HG3 PRO A 16 2.597 -0.920 9.012 1.00 0.35 H new ATOM 0 HD2 PRO A 16 0.897 -3.006 10.342 1.00 0.43 H new ATOM 0 HD3 PRO A 16 0.398 -1.645 9.357 1.00 0.43 H new ATOM 244 N ASN A 17 3.815 -5.362 6.844 1.00 0.40 N ATOM 245 CA ASN A 17 4.506 -6.653 6.750 1.00 0.46 C ATOM 246 C ASN A 17 5.895 -6.521 7.403 1.00 0.47 C ATOM 247 O ASN A 17 6.857 -6.112 6.749 1.00 0.50 O ATOM 248 CB ASN A 17 4.559 -7.057 5.262 1.00 0.53 C ATOM 249 CG ASN A 17 5.536 -8.180 4.925 1.00 0.70 C ATOM 250 OD1 ASN A 17 6.053 -8.899 5.771 1.00 0.78 O ATOM 251 ND2 ASN A 17 5.822 -8.383 3.663 1.00 0.89 N ATOM 0 H ASN A 17 4.255 -4.649 6.262 1.00 0.40 H new ATOM 0 HA ASN A 17 3.983 -7.445 7.286 1.00 0.46 H new ATOM 0 HB2 ASN A 17 3.560 -7.361 4.949 1.00 0.53 H new ATOM 0 HB3 ASN A 17 4.824 -6.179 4.673 1.00 0.53 H new ATOM 0 HD21 ASN A 17 6.465 -9.129 3.400 1.00 0.89 H new ATOM 0 HD22 ASN A 17 5.401 -7.795 2.944 1.00 0.89 H new ATOM 258 N GLY A 18 5.998 -6.847 8.696 1.00 0.62 N ATOM 259 CA GLY A 18 7.238 -6.725 9.466 1.00 0.75 C ATOM 260 C GLY A 18 7.779 -5.295 9.438 1.00 0.76 C ATOM 261 O GLY A 18 7.136 -4.365 9.937 1.00 0.92 O ATOM 0 H GLY A 18 5.215 -7.206 9.241 1.00 0.62 H new ATOM 0 HA2 GLY A 18 7.057 -7.026 10.498 1.00 0.75 H new ATOM 0 HA3 GLY A 18 7.987 -7.406 9.061 1.00 0.75 H new ATOM 265 N ALA A 19 8.941 -5.123 8.805 1.00 0.78 N ATOM 266 CA ALA A 19 9.568 -3.821 8.590 1.00 0.89 C ATOM 267 C ALA A 19 8.938 -2.976 7.457 1.00 0.80 C ATOM 268 O ALA A 19 9.180 -1.762 7.421 1.00 1.08 O ATOM 269 CB ALA A 19 11.063 -4.061 8.341 1.00 1.10 C ATOM 0 H ALA A 19 9.481 -5.899 8.421 1.00 0.78 H new ATOM 0 HA ALA A 19 9.403 -3.221 9.485 1.00 0.89 H new ATOM 0 HB1 ALA A 19 11.562 -3.106 8.176 1.00 1.10 H new ATOM 0 HB2 ALA A 19 11.502 -4.555 9.208 1.00 1.10 H new ATOM 0 HB3 ALA A 19 11.189 -4.693 7.462 1.00 1.10 H new ATOM 275 N LYS A 20 8.164 -3.563 6.524 1.00 0.51 N ATOM 276 CA LYS A 20 7.632 -2.862 5.340 1.00 0.48 C ATOM 277 C LYS A 20 6.214 -2.342 5.546 1.00 0.37 C ATOM 278 O LYS A 20 5.337 -3.068 6.015 1.00 0.38 O ATOM 279 CB LYS A 20 7.647 -3.763 4.101 1.00 0.56 C ATOM 280 CG LYS A 20 9.018 -4.377 3.778 1.00 0.71 C ATOM 281 CD LYS A 20 8.879 -5.896 3.694 1.00 0.77 C ATOM 282 CE LYS A 20 10.245 -6.524 3.432 1.00 0.98 C ATOM 283 NZ LYS A 20 10.134 -7.968 3.143 1.00 1.82 N ATOM 0 H LYS A 20 7.889 -4.544 6.571 1.00 0.51 H new ATOM 0 HA LYS A 20 8.293 -2.009 5.188 1.00 0.48 H new ATOM 0 HB2 LYS A 20 6.927 -4.568 4.244 1.00 0.56 H new ATOM 0 HB3 LYS A 20 7.311 -3.183 3.241 1.00 0.56 H new ATOM 0 HG2 LYS A 20 9.394 -3.981 2.835 1.00 0.71 H new ATOM 0 HG3 LYS A 20 9.741 -4.108 4.548 1.00 0.71 H new ATOM 0 HD2 LYS A 20 8.462 -6.285 4.623 1.00 0.77 H new ATOM 0 HD3 LYS A 20 8.186 -6.164 2.897 1.00 0.77 H new ATOM 0 HE2 LYS A 20 10.722 -6.020 2.592 1.00 0.98 H new ATOM 0 HE3 LYS A 20 10.887 -6.375 4.300 1.00 0.98 H new ATOM 0 HZ1 LYS A 20 11.081 -8.361 2.970 1.00 1.82 H new ATOM 0 HZ2 LYS A 20 9.701 -8.452 3.955 1.00 1.82 H new ATOM 0 HZ3 LYS A 20 9.542 -8.109 2.300 1.00 1.82 H new ATOM 297 N ARG A 21 5.972 -1.109 5.098 1.00 0.39 N ATOM 298 CA ARG A 21 4.673 -0.418 5.134 1.00 0.45 C ATOM 299 C ARG A 21 4.534 0.477 3.902 1.00 0.50 C ATOM 300 O ARG A 21 5.552 0.918 3.375 1.00 0.74 O ATOM 301 CB ARG A 21 4.542 0.340 6.482 1.00 0.62 C ATOM 302 CG ARG A 21 4.685 1.869 6.408 1.00 0.68 C ATOM 303 CD ARG A 21 4.360 2.544 7.746 1.00 0.81 C ATOM 304 NE ARG A 21 3.992 3.955 7.535 1.00 0.93 N ATOM 305 CZ ARG A 21 4.786 5.005 7.552 1.00 1.66 C ATOM 306 NH1 ARG A 21 6.068 4.910 7.743 1.00 2.38 N ATOM 307 NH2 ARG A 21 4.324 6.203 7.353 1.00 1.86 N ATOM 0 H ARG A 21 6.705 -0.536 4.681 1.00 0.39 H new ATOM 0 HA ARG A 21 3.845 -1.125 5.089 1.00 0.45 H new ATOM 0 HB2 ARG A 21 3.570 0.106 6.916 1.00 0.62 H new ATOM 0 HB3 ARG A 21 5.298 -0.044 7.168 1.00 0.62 H new ATOM 0 HG2 ARG A 21 5.703 2.124 6.112 1.00 0.68 H new ATOM 0 HG3 ARG A 21 4.021 2.258 5.636 1.00 0.68 H new ATOM 0 HD2 ARG A 21 3.541 2.018 8.236 1.00 0.81 H new ATOM 0 HD3 ARG A 21 5.222 2.482 8.410 1.00 0.81 H new ATOM 0 HE ARG A 21 3.005 4.140 7.354 1.00 0.93 H new ATOM 0 HH11 ARG A 21 6.496 3.995 7.887 1.00 2.38 H new ATOM 0 HH12 ARG A 21 6.646 5.750 7.748 1.00 2.38 H new ATOM 0 HH21 ARG A 21 3.329 6.343 7.179 1.00 1.86 H new ATOM 0 HH22 ARG A 21 4.957 7.003 7.370 1.00 1.86 H new ATOM 321 N CYS A 22 3.308 0.820 3.497 1.00 0.41 N ATOM 322 CA CYS A 22 3.042 1.716 2.366 1.00 0.47 C ATOM 323 C CYS A 22 3.908 2.995 2.361 1.00 0.82 C ATOM 324 O CYS A 22 4.694 3.215 1.441 1.00 1.42 O ATOM 325 CB CYS A 22 1.543 2.036 2.384 1.00 0.42 C ATOM 326 SG CYS A 22 0.563 0.606 1.884 1.00 0.30 S ATOM 0 H CYS A 22 2.461 0.479 3.951 1.00 0.41 H new ATOM 0 HA CYS A 22 3.322 1.211 1.442 1.00 0.47 H new ATOM 0 HB2 CYS A 22 1.248 2.350 3.385 1.00 0.42 H new ATOM 0 HB3 CYS A 22 1.339 2.872 1.715 1.00 0.42 H new ATOM 331 N GLY A 23 3.865 3.787 3.437 1.00 0.92 N ATOM 332 CA GLY A 23 4.680 4.993 3.662 1.00 1.22 C ATOM 333 C GLY A 23 6.208 4.802 3.707 1.00 1.62 C ATOM 334 O GLY A 23 6.929 5.750 4.031 1.00 2.33 O ATOM 0 H GLY A 23 3.232 3.599 4.214 1.00 0.92 H new ATOM 0 HA2 GLY A 23 4.451 5.710 2.873 1.00 1.22 H new ATOM 0 HA3 GLY A 23 4.366 5.444 4.604 1.00 1.22 H new ATOM 338 N THR A 24 6.727 3.599 3.422 1.00 1.66 N ATOM 339 CA THR A 24 8.159 3.345 3.183 1.00 2.31 C ATOM 340 C THR A 24 8.442 2.225 2.150 1.00 2.36 C ATOM 341 O THR A 24 9.563 1.712 2.088 1.00 3.49 O ATOM 342 CB THR A 24 8.899 3.199 4.529 1.00 2.72 C ATOM 343 OG1 THR A 24 10.259 3.568 4.418 1.00 3.31 O ATOM 344 CG2 THR A 24 8.822 1.800 5.124 1.00 4.19 C ATOM 0 H THR A 24 6.154 2.758 3.349 1.00 1.66 H new ATOM 0 HA THR A 24 8.578 4.219 2.684 1.00 2.31 H new ATOM 0 HB THR A 24 8.378 3.878 5.204 1.00 2.72 H new ATOM 0 HG1 THR A 24 10.646 3.155 3.618 1.00 3.31 H new ATOM 0 HG21 THR A 24 9.365 1.776 6.069 1.00 4.19 H new ATOM 0 HG22 THR A 24 7.779 1.536 5.298 1.00 4.19 H new ATOM 0 HG23 THR A 24 9.267 1.085 4.432 1.00 4.19 H new ATOM 352 N CYS A 25 7.467 1.824 1.313 1.00 1.48 N ATOM 353 CA CYS A 25 7.647 0.780 0.286 1.00 1.49 C ATOM 354 C CYS A 25 8.616 1.272 -0.801 1.00 1.63 C ATOM 355 O CYS A 25 9.786 0.893 -0.831 1.00 2.68 O ATOM 356 CB CYS A 25 6.277 0.309 -0.253 1.00 1.50 C ATOM 357 SG CYS A 25 5.503 1.284 -1.577 1.00 0.63 S ATOM 0 H CYS A 25 6.526 2.218 1.330 1.00 1.48 H new ATOM 0 HA CYS A 25 8.109 -0.104 0.726 1.00 1.49 H new ATOM 0 HB2 CYS A 25 6.393 -0.713 -0.614 1.00 1.50 H new ATOM 0 HB3 CYS A 25 5.582 0.273 0.586 1.00 1.50 H new ATOM 362 N ARG A 26 8.131 2.215 -1.605 1.00 1.30 N ATOM 363 CA ARG A 26 8.838 3.181 -2.460 1.00 1.55 C ATOM 364 C ARG A 26 7.919 4.357 -2.826 1.00 1.22 C ATOM 365 O ARG A 26 8.429 5.444 -3.112 1.00 1.79 O ATOM 366 CB ARG A 26 9.361 2.477 -3.732 1.00 2.12 C ATOM 367 CG ARG A 26 10.329 3.371 -4.526 1.00 3.18 C ATOM 368 CD ARG A 26 10.943 2.676 -5.744 1.00 4.29 C ATOM 369 NE ARG A 26 11.961 3.550 -6.357 1.00 5.26 N ATOM 370 CZ ARG A 26 13.032 3.205 -7.040 1.00 6.52 C ATOM 371 NH1 ARG A 26 13.245 1.994 -7.447 1.00 7.38 N ATOM 372 NH2 ARG A 26 13.939 4.088 -7.322 1.00 7.32 N ATOM 0 H ARG A 26 7.122 2.339 -1.686 1.00 1.30 H new ATOM 0 HA ARG A 26 9.689 3.580 -1.908 1.00 1.55 H new ATOM 0 HB2 ARG A 26 9.867 1.552 -3.453 1.00 2.12 H new ATOM 0 HB3 ARG A 26 8.519 2.201 -4.366 1.00 2.12 H new ATOM 0 HG2 ARG A 26 9.798 4.264 -4.856 1.00 3.18 H new ATOM 0 HG3 ARG A 26 11.130 3.703 -3.865 1.00 3.18 H new ATOM 0 HD2 ARG A 26 11.395 1.730 -5.445 1.00 4.29 H new ATOM 0 HD3 ARG A 26 10.165 2.442 -6.471 1.00 4.29 H new ATOM 0 HE ARG A 26 11.816 4.552 -6.236 1.00 5.26 H new ATOM 0 HH11 ARG A 26 12.567 1.260 -7.241 1.00 7.38 H new ATOM 0 HH12 ARG A 26 14.090 1.774 -7.974 1.00 7.38 H new ATOM 0 HH21 ARG A 26 13.824 5.054 -7.014 1.00 7.32 H new ATOM 0 HH22 ARG A 26 14.768 3.817 -7.851 1.00 7.32 H new ATOM 386 N GLN A 27 6.593 4.157 -2.832 1.00 0.81 N ATOM 387 CA GLN A 27 5.611 5.168 -3.241 1.00 1.36 C ATOM 388 C GLN A 27 4.688 5.625 -2.096 1.00 1.63 C ATOM 389 O GLN A 27 5.077 6.551 -1.378 1.00 3.36 O ATOM 390 CB GLN A 27 4.898 4.758 -4.546 1.00 1.91 C ATOM 391 CG GLN A 27 5.918 4.509 -5.675 1.00 2.28 C ATOM 392 CD GLN A 27 5.324 4.599 -7.075 1.00 2.23 C ATOM 393 OE1 GLN A 27 5.491 5.596 -7.764 1.00 2.79 O ATOM 394 NE2 GLN A 27 4.606 3.593 -7.530 1.00 2.81 N ATOM 0 H GLN A 27 6.168 3.274 -2.548 1.00 0.81 H new ATOM 0 HA GLN A 27 6.155 6.080 -3.485 1.00 1.36 H new ATOM 0 HB2 GLN A 27 4.310 3.856 -4.376 1.00 1.91 H new ATOM 0 HB3 GLN A 27 4.201 5.541 -4.846 1.00 1.91 H new ATOM 0 HG2 GLN A 27 6.727 5.234 -5.587 1.00 2.28 H new ATOM 0 HG3 GLN A 27 6.359 3.521 -5.541 1.00 2.28 H new ATOM 0 HE21 GLN A 27 4.468 2.763 -6.954 1.00 2.81 H new ATOM 0 HE22 GLN A 27 4.188 3.644 -8.459 1.00 2.81 H new ATOM 403 N PHE A 28 3.497 5.029 -1.919 1.00 0.58 N ATOM 404 CA PHE A 28 2.343 5.624 -1.206 1.00 0.53 C ATOM 405 C PHE A 28 1.915 6.996 -1.779 1.00 0.63 C ATOM 406 O PHE A 28 2.631 7.619 -2.569 1.00 1.06 O ATOM 407 CB PHE A 28 2.584 5.627 0.321 1.00 0.53 C ATOM 408 CG PHE A 28 1.519 6.301 1.171 1.00 0.54 C ATOM 409 CD1 PHE A 28 0.221 5.759 1.245 1.00 1.53 C ATOM 410 CD2 PHE A 28 1.810 7.498 1.854 1.00 1.84 C ATOM 411 CE1 PHE A 28 -0.785 6.430 1.964 1.00 1.52 C ATOM 412 CE2 PHE A 28 0.808 8.156 2.591 1.00 1.98 C ATOM 413 CZ PHE A 28 -0.493 7.629 2.637 1.00 0.88 C ATOM 0 H PHE A 28 3.300 4.094 -2.276 1.00 0.58 H new ATOM 0 HA PHE A 28 1.479 4.985 -1.385 1.00 0.53 H new ATOM 0 HB2 PHE A 28 2.683 4.594 0.653 1.00 0.53 H new ATOM 0 HB3 PHE A 28 3.538 6.118 0.516 1.00 0.53 H new ATOM 0 HD1 PHE A 28 -0.002 4.826 0.749 1.00 1.53 H new ATOM 0 HD2 PHE A 28 2.806 7.913 1.812 1.00 1.84 H new ATOM 0 HE1 PHE A 28 -1.785 6.023 1.999 1.00 1.52 H new ATOM 0 HE2 PHE A 28 1.040 9.067 3.122 1.00 1.98 H new ATOM 0 HZ PHE A 28 -1.267 8.143 3.188 1.00 0.88 H new ATOM 423 N ARG A 29 0.717 7.483 -1.429 1.00 0.60 N ATOM 424 CA ARG A 29 0.247 8.826 -1.792 1.00 0.72 C ATOM 425 C ARG A 29 -0.746 9.388 -0.757 1.00 0.78 C ATOM 426 O ARG A 29 -1.851 8.864 -0.625 1.00 0.91 O ATOM 427 CB ARG A 29 -0.353 8.751 -3.208 1.00 0.77 C ATOM 428 CG ARG A 29 -0.796 10.089 -3.798 1.00 0.99 C ATOM 429 CD ARG A 29 0.302 11.154 -3.874 1.00 1.29 C ATOM 430 NE ARG A 29 -0.247 12.397 -4.433 1.00 1.58 N ATOM 431 CZ ARG A 29 0.290 13.600 -4.432 1.00 2.08 C ATOM 432 NH1 ARG A 29 1.453 13.879 -3.924 1.00 2.53 N ATOM 433 NH2 ARG A 29 -0.372 14.574 -4.974 1.00 2.35 N ATOM 0 H ARG A 29 0.041 6.951 -0.881 1.00 0.60 H new ATOM 0 HA ARG A 29 1.082 9.526 -1.791 1.00 0.72 H new ATOM 0 HB2 ARG A 29 0.385 8.304 -3.875 1.00 0.77 H new ATOM 0 HB3 ARG A 29 -1.211 8.079 -3.187 1.00 0.77 H new ATOM 0 HG2 ARG A 29 -1.185 9.916 -4.802 1.00 0.99 H new ATOM 0 HG3 ARG A 29 -1.620 10.479 -3.200 1.00 0.99 H new ATOM 0 HD2 ARG A 29 0.710 11.340 -2.880 1.00 1.29 H new ATOM 0 HD3 ARG A 29 1.124 10.798 -4.494 1.00 1.29 H new ATOM 0 HE ARG A 29 -1.161 12.318 -4.879 1.00 1.58 H new ATOM 0 HH11 ARG A 29 2.010 13.143 -3.491 1.00 2.53 H new ATOM 0 HH12 ARG A 29 1.808 14.834 -3.958 1.00 2.53 H new ATOM 0 HH21 ARG A 29 -1.287 14.400 -5.389 1.00 2.35 H new ATOM 0 HH22 ARG A 29 0.023 15.515 -4.986 1.00 2.35 H new ATOM 447 N PRO A 30 -0.414 10.484 -0.051 1.00 0.84 N ATOM 448 CA PRO A 30 -1.372 11.178 0.805 1.00 0.96 C ATOM 449 C PRO A 30 -2.619 11.668 0.034 1.00 1.02 C ATOM 450 O PRO A 30 -2.538 11.929 -1.172 1.00 1.17 O ATOM 451 CB PRO A 30 -0.597 12.339 1.436 1.00 1.27 C ATOM 452 CG PRO A 30 0.857 11.872 1.393 1.00 1.23 C ATOM 453 CD PRO A 30 0.904 11.081 0.090 1.00 0.97 C ATOM 0 HA PRO A 30 -1.772 10.503 1.562 1.00 0.96 H new ATOM 0 HB2 PRO A 30 -0.737 13.264 0.877 1.00 1.27 H new ATOM 0 HB3 PRO A 30 -0.926 12.531 2.457 1.00 1.27 H new ATOM 0 HG2 PRO A 30 1.554 12.710 1.386 1.00 1.23 H new ATOM 0 HG3 PRO A 30 1.112 11.254 2.254 1.00 1.23 H new ATOM 0 HD2 PRO A 30 1.133 11.730 -0.755 1.00 0.97 H new ATOM 0 HD3 PRO A 30 1.680 10.316 0.123 1.00 0.97 H new ATOM 461 N PRO A 31 -3.778 11.812 0.707 1.00 1.08 N ATOM 462 CA PRO A 31 -4.017 11.550 2.132 1.00 1.13 C ATOM 463 C PRO A 31 -4.313 10.074 2.469 1.00 1.01 C ATOM 464 O PRO A 31 -4.209 9.690 3.635 1.00 1.23 O ATOM 465 CB PRO A 31 -5.222 12.436 2.472 1.00 1.36 C ATOM 466 CG PRO A 31 -6.034 12.422 1.176 1.00 1.35 C ATOM 467 CD PRO A 31 -4.954 12.420 0.100 1.00 1.31 C ATOM 0 HA PRO A 31 -3.122 11.770 2.714 1.00 1.13 H new ATOM 0 HB2 PRO A 31 -5.793 12.037 3.311 1.00 1.36 H new ATOM 0 HB3 PRO A 31 -4.916 13.446 2.746 1.00 1.36 H new ATOM 0 HG2 PRO A 31 -6.673 11.542 1.109 1.00 1.35 H new ATOM 0 HG3 PRO A 31 -6.683 13.294 1.096 1.00 1.35 H new ATOM 0 HD2 PRO A 31 -5.277 11.855 -0.775 1.00 1.31 H new ATOM 0 HD3 PRO A 31 -4.738 13.434 -0.237 1.00 1.31 H new ATOM 475 N SER A 32 -4.711 9.263 1.478 1.00 0.86 N ATOM 476 CA SER A 32 -5.255 7.902 1.662 1.00 0.91 C ATOM 477 C SER A 32 -5.240 7.075 0.363 1.00 0.94 C ATOM 478 O SER A 32 -6.221 6.407 0.027 1.00 1.03 O ATOM 479 CB SER A 32 -6.681 7.993 2.239 1.00 1.08 C ATOM 480 OG SER A 32 -7.530 8.770 1.401 1.00 1.50 O ATOM 0 H SER A 32 -4.664 9.540 0.497 1.00 0.86 H new ATOM 0 HA SER A 32 -4.607 7.377 2.364 1.00 0.91 H new ATOM 0 HB2 SER A 32 -7.095 6.991 2.350 1.00 1.08 H new ATOM 0 HB3 SER A 32 -6.645 8.436 3.234 1.00 1.08 H new ATOM 0 HG SER A 32 -8.428 8.809 1.791 1.00 1.50 H new ATOM 486 N SER A 33 -4.151 7.161 -0.404 1.00 0.91 N ATOM 487 CA SER A 33 -4.016 6.631 -1.769 1.00 0.87 C ATOM 488 C SER A 33 -2.652 5.966 -1.993 1.00 0.70 C ATOM 489 O SER A 33 -1.781 5.976 -1.122 1.00 0.69 O ATOM 490 CB SER A 33 -4.209 7.777 -2.774 1.00 0.98 C ATOM 491 OG SER A 33 -5.536 8.271 -2.706 1.00 1.16 O ATOM 0 H SER A 33 -3.300 7.621 -0.080 1.00 0.91 H new ATOM 0 HA SER A 33 -4.779 5.867 -1.915 1.00 0.87 H new ATOM 0 HB2 SER A 33 -3.503 8.580 -2.561 1.00 0.98 H new ATOM 0 HB3 SER A 33 -3.996 7.425 -3.783 1.00 0.98 H new ATOM 0 HG SER A 33 -5.646 9.002 -3.350 1.00 1.16 H new ATOM 497 N CYS A 34 -2.441 5.387 -3.176 1.00 0.63 N ATOM 498 CA CYS A 34 -1.124 4.940 -3.632 1.00 0.53 C ATOM 499 C CYS A 34 -0.815 5.476 -5.040 1.00 0.77 C ATOM 500 O CYS A 34 -1.573 6.261 -5.614 1.00 1.18 O ATOM 501 CB CYS A 34 -1.062 3.413 -3.506 1.00 0.29 C ATOM 502 SG CYS A 34 0.588 2.788 -3.860 1.00 0.54 S ATOM 0 H CYS A 34 -3.186 5.214 -3.851 1.00 0.63 H new ATOM 0 HA CYS A 34 -0.333 5.351 -3.005 1.00 0.53 H new ATOM 0 HB2 CYS A 34 -1.356 3.118 -2.499 1.00 0.29 H new ATOM 0 HB3 CYS A 34 -1.778 2.961 -4.192 1.00 0.29 H new ATOM 507 N ILE A 35 0.324 5.066 -5.589 1.00 0.64 N ATOM 508 CA ILE A 35 0.729 5.318 -6.981 1.00 0.87 C ATOM 509 C ILE A 35 0.821 3.993 -7.747 1.00 0.87 C ATOM 510 O ILE A 35 0.367 3.920 -8.887 1.00 1.30 O ATOM 511 CB ILE A 35 2.031 6.147 -7.054 1.00 1.08 C ATOM 512 CG1 ILE A 35 1.936 7.424 -6.190 1.00 1.24 C ATOM 513 CG2 ILE A 35 2.345 6.498 -8.519 1.00 1.54 C ATOM 514 CD1 ILE A 35 3.171 8.330 -6.229 1.00 1.64 C ATOM 0 H ILE A 35 1.018 4.531 -5.066 1.00 0.64 H new ATOM 0 HA ILE A 35 -0.035 5.925 -7.467 1.00 0.87 H new ATOM 0 HB ILE A 35 2.845 5.544 -6.652 1.00 1.08 H new ATOM 0 HG12 ILE A 35 1.071 8.001 -6.517 1.00 1.24 H new ATOM 0 HG13 ILE A 35 1.752 7.131 -5.156 1.00 1.24 H new ATOM 0 HG21 ILE A 35 3.264 7.082 -8.564 1.00 1.54 H new ATOM 0 HG22 ILE A 35 2.470 5.581 -9.094 1.00 1.54 H new ATOM 0 HG23 ILE A 35 1.524 7.080 -8.938 1.00 1.54 H new ATOM 0 HD11 ILE A 35 3.006 9.198 -5.591 1.00 1.64 H new ATOM 0 HD12 ILE A 35 4.039 7.777 -5.871 1.00 1.64 H new ATOM 0 HD13 ILE A 35 3.348 8.660 -7.253 1.00 1.64 H new ATOM 526 N THR A 36 1.303 2.923 -7.102 1.00 0.72 N ATOM 527 CA THR A 36 1.387 1.569 -7.678 1.00 0.92 C ATOM 528 C THR A 36 0.052 0.808 -7.653 1.00 0.82 C ATOM 529 O THR A 36 -0.068 -0.235 -8.303 1.00 1.10 O ATOM 530 CB THR A 36 2.465 0.710 -6.972 1.00 1.23 C ATOM 531 OG1 THR A 36 3.266 1.433 -6.051 1.00 1.45 O ATOM 532 CG2 THR A 36 3.413 0.107 -8.003 1.00 2.38 C ATOM 0 H THR A 36 1.653 2.972 -6.145 1.00 0.72 H new ATOM 0 HA THR A 36 1.664 1.727 -8.720 1.00 0.92 H new ATOM 0 HB THR A 36 1.908 -0.050 -6.424 1.00 1.23 H new ATOM 0 HG1 THR A 36 2.884 1.353 -5.152 1.00 1.45 H new ATOM 0 HG21 THR A 36 4.167 -0.495 -7.496 1.00 2.38 H new ATOM 0 HG22 THR A 36 2.849 -0.522 -8.692 1.00 2.38 H new ATOM 0 HG23 THR A 36 3.902 0.907 -8.560 1.00 2.38 H new ATOM 540 N VAL A 37 -0.936 1.313 -6.900 1.00 0.79 N ATOM 541 CA VAL A 37 -2.174 0.614 -6.507 1.00 0.74 C ATOM 542 C VAL A 37 -3.381 1.575 -6.482 1.00 0.67 C ATOM 543 O VAL A 37 -3.228 2.774 -6.226 1.00 0.60 O ATOM 544 CB VAL A 37 -1.984 -0.040 -5.113 1.00 0.84 C ATOM 545 CG1 VAL A 37 -3.131 -0.979 -4.743 1.00 1.52 C ATOM 546 CG2 VAL A 37 -0.698 -0.876 -5.012 1.00 1.77 C ATOM 0 H VAL A 37 -0.895 2.263 -6.530 1.00 0.79 H new ATOM 0 HA VAL A 37 -2.379 -0.158 -7.248 1.00 0.74 H new ATOM 0 HB VAL A 37 -1.942 0.810 -4.432 1.00 0.84 H new ATOM 0 HG11 VAL A 37 -2.946 -1.409 -3.758 1.00 1.52 H new ATOM 0 HG12 VAL A 37 -4.067 -0.421 -4.726 1.00 1.52 H new ATOM 0 HG13 VAL A 37 -3.199 -1.778 -5.481 1.00 1.52 H new ATOM 0 HG21 VAL A 37 -0.622 -1.307 -4.014 1.00 1.77 H new ATOM 0 HG22 VAL A 37 -0.725 -1.676 -5.752 1.00 1.77 H new ATOM 0 HG23 VAL A 37 0.166 -0.238 -5.199 1.00 1.77 H new ATOM 556 N GLU A 38 -4.589 1.052 -6.723 1.00 0.78 N ATOM 557 CA GLU A 38 -5.877 1.729 -6.466 1.00 0.76 C ATOM 558 C GLU A 38 -6.034 2.283 -5.034 1.00 0.81 C ATOM 559 O GLU A 38 -5.387 1.827 -4.096 1.00 1.00 O ATOM 560 CB GLU A 38 -7.042 0.746 -6.699 1.00 0.99 C ATOM 561 CG GLU A 38 -7.390 0.563 -8.176 1.00 1.20 C ATOM 562 CD GLU A 38 -8.585 -0.376 -8.423 1.00 2.25 C ATOM 563 OE1 GLU A 38 -8.922 -0.605 -9.609 1.00 3.29 O ATOM 564 OE2 GLU A 38 -9.229 -0.873 -7.468 1.00 3.13 O ATOM 0 H GLU A 38 -4.707 0.117 -7.114 1.00 0.78 H new ATOM 0 HA GLU A 38 -5.894 2.573 -7.156 1.00 0.76 H new ATOM 0 HB2 GLU A 38 -6.783 -0.222 -6.271 1.00 0.99 H new ATOM 0 HB3 GLU A 38 -7.923 1.104 -6.167 1.00 0.99 H new ATOM 0 HG2 GLU A 38 -7.610 1.538 -8.611 1.00 1.20 H new ATOM 0 HG3 GLU A 38 -6.518 0.171 -8.699 1.00 1.20 H new ATOM 571 N SER A 39 -6.974 3.213 -4.860 1.00 0.84 N ATOM 572 CA SER A 39 -7.465 3.748 -3.597 1.00 1.10 C ATOM 573 C SER A 39 -8.744 3.030 -3.108 1.00 1.55 C ATOM 574 O SER A 39 -9.422 2.372 -3.910 1.00 1.93 O ATOM 575 CB SER A 39 -7.752 5.223 -3.865 1.00 1.28 C ATOM 576 OG SER A 39 -6.551 5.968 -3.835 1.00 2.08 O ATOM 0 H SER A 39 -7.444 3.641 -5.658 1.00 0.84 H new ATOM 0 HA SER A 39 -6.728 3.602 -2.808 1.00 1.10 H new ATOM 0 HB2 SER A 39 -8.235 5.336 -4.836 1.00 1.28 H new ATOM 0 HB3 SER A 39 -8.446 5.608 -3.117 1.00 1.28 H new ATOM 0 HG SER A 39 -6.680 6.776 -3.295 1.00 2.08 H new ATOM 582 N PRO A 40 -9.140 3.170 -1.825 1.00 1.55 N ATOM 583 CA PRO A 40 -8.426 3.845 -0.737 1.00 1.21 C ATOM 584 C PRO A 40 -7.355 2.950 -0.089 1.00 1.01 C ATOM 585 O PRO A 40 -7.437 1.721 -0.139 1.00 1.28 O ATOM 586 CB PRO A 40 -9.518 4.233 0.265 1.00 1.33 C ATOM 587 CG PRO A 40 -10.514 3.080 0.140 1.00 1.96 C ATOM 588 CD PRO A 40 -10.433 2.700 -1.340 1.00 1.99 C ATOM 0 HA PRO A 40 -7.873 4.710 -1.102 1.00 1.21 H new ATOM 0 HB2 PRO A 40 -9.125 4.321 1.278 1.00 1.33 H new ATOM 0 HB3 PRO A 40 -9.974 5.191 0.016 1.00 1.33 H new ATOM 0 HG2 PRO A 40 -10.244 2.244 0.785 1.00 1.96 H new ATOM 0 HG3 PRO A 40 -11.521 3.387 0.421 1.00 1.96 H new ATOM 0 HD2 PRO A 40 -10.525 1.621 -1.468 1.00 1.99 H new ATOM 0 HD3 PRO A 40 -11.247 3.158 -1.902 1.00 1.99 H new ATOM 596 N ILE A 41 -6.362 3.582 0.535 1.00 0.72 N ATOM 597 CA ILE A 41 -5.134 2.975 1.077 1.00 0.69 C ATOM 598 C ILE A 41 -4.848 3.517 2.490 1.00 0.65 C ATOM 599 O ILE A 41 -5.267 4.624 2.843 1.00 0.83 O ATOM 600 CB ILE A 41 -3.986 3.244 0.064 1.00 0.90 C ATOM 601 CG1 ILE A 41 -4.117 2.375 -1.207 1.00 1.45 C ATOM 602 CG2 ILE A 41 -2.554 3.144 0.605 1.00 1.67 C ATOM 603 CD1 ILE A 41 -3.962 0.857 -1.022 1.00 1.71 C ATOM 0 H ILE A 41 -6.389 4.590 0.688 1.00 0.72 H new ATOM 0 HA ILE A 41 -5.238 1.896 1.195 1.00 0.69 H new ATOM 0 HB ILE A 41 -4.131 4.297 -0.175 1.00 0.90 H new ATOM 0 HG12 ILE A 41 -5.094 2.566 -1.651 1.00 1.45 H new ATOM 0 HG13 ILE A 41 -3.369 2.709 -1.926 1.00 1.45 H new ATOM 0 HG21 ILE A 41 -1.846 3.353 -0.197 1.00 1.67 H new ATOM 0 HG22 ILE A 41 -2.417 3.869 1.407 1.00 1.67 H new ATOM 0 HG23 ILE A 41 -2.380 2.139 0.990 1.00 1.67 H new ATOM 0 HD11 ILE A 41 -4.075 0.360 -1.985 1.00 1.71 H new ATOM 0 HD12 ILE A 41 -2.975 0.639 -0.614 1.00 1.71 H new ATOM 0 HD13 ILE A 41 -4.726 0.494 -0.335 1.00 1.71 H new ATOM 615 N SER A 42 -4.142 2.730 3.307 1.00 0.74 N ATOM 616 CA SER A 42 -3.556 3.137 4.596 1.00 0.79 C ATOM 617 C SER A 42 -2.093 3.539 4.392 1.00 0.70 C ATOM 618 O SER A 42 -1.394 2.888 3.618 1.00 0.68 O ATOM 619 CB SER A 42 -3.645 1.964 5.584 1.00 0.95 C ATOM 620 OG SER A 42 -2.873 2.184 6.754 1.00 1.32 O ATOM 0 H SER A 42 -3.953 1.753 3.084 1.00 0.74 H new ATOM 0 HA SER A 42 -4.104 3.990 4.996 1.00 0.79 H new ATOM 0 HB2 SER A 42 -4.687 1.806 5.863 1.00 0.95 H new ATOM 0 HB3 SER A 42 -3.305 1.052 5.093 1.00 0.95 H new ATOM 0 HG SER A 42 -2.542 1.326 7.094 1.00 1.32 H new ATOM 626 N GLU A 43 -1.562 4.513 5.143 1.00 0.74 N ATOM 627 CA GLU A 43 -0.125 4.821 5.104 1.00 0.72 C ATOM 628 C GLU A 43 0.750 3.668 5.629 1.00 0.75 C ATOM 629 O GLU A 43 1.973 3.747 5.539 1.00 0.86 O ATOM 630 CB GLU A 43 0.200 6.146 5.821 1.00 0.84 C ATOM 631 CG GLU A 43 0.029 6.109 7.341 1.00 1.03 C ATOM 632 CD GLU A 43 0.647 7.325 8.054 1.00 1.35 C ATOM 633 OE1 GLU A 43 -0.098 8.091 8.720 1.00 2.03 O ATOM 634 OE2 GLU A 43 1.893 7.489 8.008 1.00 2.24 O ATOM 0 H GLU A 43 -2.101 5.098 5.781 1.00 0.74 H new ATOM 0 HA GLU A 43 0.126 4.946 4.051 1.00 0.72 H new ATOM 0 HB2 GLU A 43 1.228 6.425 5.591 1.00 0.84 H new ATOM 0 HB3 GLU A 43 -0.441 6.929 5.416 1.00 0.84 H new ATOM 0 HG2 GLU A 43 -1.034 6.059 7.579 1.00 1.03 H new ATOM 0 HG3 GLU A 43 0.486 5.199 7.729 1.00 1.03 H new ATOM 641 N ASN A 44 0.157 2.588 6.153 1.00 0.77 N ATOM 642 CA ASN A 44 0.862 1.423 6.685 1.00 0.88 C ATOM 643 C ASN A 44 0.566 0.075 5.978 1.00 0.91 C ATOM 644 O ASN A 44 1.342 -0.867 6.135 1.00 1.63 O ATOM 645 CB ASN A 44 0.629 1.389 8.209 1.00 1.06 C ATOM 646 CG ASN A 44 -0.678 0.808 8.684 1.00 1.29 C ATOM 647 OD1 ASN A 44 -1.473 0.216 7.973 1.00 1.85 O ATOM 648 ND2 ASN A 44 -0.948 1.009 9.938 1.00 1.62 N ATOM 0 H ASN A 44 -0.857 2.502 6.219 1.00 0.77 H new ATOM 0 HA ASN A 44 1.923 1.545 6.468 1.00 0.88 H new ATOM 0 HB2 ASN A 44 1.439 0.819 8.664 1.00 1.06 H new ATOM 0 HB3 ASN A 44 0.705 2.409 8.587 1.00 1.06 H new ATOM 0 HD21 ASN A 44 -1.827 0.672 10.331 1.00 1.62 H new ATOM 0 HD22 ASN A 44 -0.281 1.504 10.530 1.00 1.62 H new ATOM 655 N GLY A 45 -0.522 -0.037 5.211 1.00 0.75 N ATOM 656 CA GLY A 45 -1.134 -1.317 4.819 1.00 0.76 C ATOM 657 C GLY A 45 -0.502 -2.007 3.605 1.00 0.92 C ATOM 658 O GLY A 45 -1.169 -2.155 2.579 1.00 2.08 O ATOM 0 H GLY A 45 -1.015 0.774 4.836 1.00 0.75 H new ATOM 0 HA2 GLY A 45 -1.085 -1.998 5.668 1.00 0.76 H new ATOM 0 HA3 GLY A 45 -2.190 -1.146 4.609 1.00 0.76 H new ATOM 662 N TRP A 46 0.775 -2.379 3.737 1.00 0.57 N ATOM 663 CA TRP A 46 1.668 -2.915 2.696 1.00 0.48 C ATOM 664 C TRP A 46 1.010 -3.863 1.679 1.00 0.42 C ATOM 665 O TRP A 46 0.248 -4.755 2.057 1.00 0.45 O ATOM 666 CB TRP A 46 2.793 -3.688 3.400 1.00 0.54 C ATOM 667 CG TRP A 46 3.832 -4.301 2.509 1.00 0.56 C ATOM 668 CD1 TRP A 46 4.877 -3.657 1.943 1.00 0.63 C ATOM 669 CD2 TRP A 46 3.910 -5.679 2.026 1.00 0.58 C ATOM 670 NE1 TRP A 46 5.624 -4.549 1.195 1.00 0.67 N ATOM 671 CE2 TRP A 46 5.088 -5.818 1.232 1.00 0.64 C ATOM 672 CE3 TRP A 46 3.097 -6.826 2.170 1.00 0.59 C ATOM 673 CZ2 TRP A 46 5.462 -7.041 0.653 1.00 0.69 C ATOM 674 CZ3 TRP A 46 3.453 -8.052 1.572 1.00 0.66 C ATOM 675 CH2 TRP A 46 4.636 -8.164 0.822 1.00 0.70 C ATOM 0 H TRP A 46 1.249 -2.310 4.637 1.00 0.57 H new ATOM 0 HA TRP A 46 2.012 -2.054 2.122 1.00 0.48 H new ATOM 0 HB2 TRP A 46 3.292 -3.011 4.093 1.00 0.54 H new ATOM 0 HB3 TRP A 46 2.343 -4.481 3.997 1.00 0.54 H new ATOM 0 HD1 TRP A 46 5.096 -2.606 2.057 1.00 0.63 H new ATOM 0 HE1 TRP A 46 6.468 -4.298 0.679 1.00 0.67 H new ATOM 0 HE3 TRP A 46 2.187 -6.762 2.748 1.00 0.59 H new ATOM 0 HZ2 TRP A 46 6.376 -7.117 0.083 1.00 0.69 H new ATOM 0 HZ3 TRP A 46 2.811 -8.912 1.691 1.00 0.66 H new ATOM 0 HH2 TRP A 46 4.909 -9.110 0.377 1.00 0.70 H new ATOM 686 N CYS A 47 1.394 -3.744 0.404 1.00 0.47 N ATOM 687 CA CYS A 47 1.006 -4.653 -0.671 1.00 0.43 C ATOM 688 C CYS A 47 2.176 -5.466 -1.232 1.00 0.39 C ATOM 689 O CYS A 47 3.350 -5.103 -1.167 1.00 0.42 O ATOM 690 CB CYS A 47 0.276 -3.865 -1.763 1.00 0.45 C ATOM 691 SG CYS A 47 1.449 -3.126 -2.908 1.00 0.39 S ATOM 0 H CYS A 47 2.001 -2.989 0.086 1.00 0.47 H new ATOM 0 HA CYS A 47 0.328 -5.396 -0.250 1.00 0.43 H new ATOM 0 HB2 CYS A 47 -0.401 -4.526 -2.304 1.00 0.45 H new ATOM 0 HB3 CYS A 47 -0.336 -3.086 -1.308 1.00 0.45 H new ATOM 696 N ARG A 48 1.817 -6.591 -1.841 1.00 0.45 N ATOM 697 CA ARG A 48 2.708 -7.574 -2.460 1.00 0.60 C ATOM 698 C ARG A 48 3.272 -7.140 -3.818 1.00 0.70 C ATOM 699 O ARG A 48 4.165 -7.816 -4.339 1.00 1.00 O ATOM 700 CB ARG A 48 1.922 -8.901 -2.565 1.00 0.87 C ATOM 701 CG ARG A 48 2.621 -10.047 -1.840 1.00 1.04 C ATOM 702 CD ARG A 48 3.890 -10.465 -2.583 1.00 2.28 C ATOM 703 NE ARG A 48 4.544 -11.596 -1.922 1.00 2.73 N ATOM 704 CZ ARG A 48 5.396 -12.440 -2.457 1.00 3.55 C ATOM 705 NH1 ARG A 48 5.801 -12.336 -3.690 1.00 4.35 N ATOM 706 NH2 ARG A 48 5.848 -13.409 -1.724 1.00 4.18 N ATOM 0 H ARG A 48 0.837 -6.860 -1.922 1.00 0.45 H new ATOM 0 HA ARG A 48 3.593 -7.687 -1.833 1.00 0.60 H new ATOM 0 HB2 ARG A 48 0.925 -8.764 -2.147 1.00 0.87 H new ATOM 0 HB3 ARG A 48 1.794 -9.163 -3.615 1.00 0.87 H new ATOM 0 HG2 ARG A 48 2.873 -9.741 -0.824 1.00 1.04 H new ATOM 0 HG3 ARG A 48 1.945 -10.898 -1.758 1.00 1.04 H new ATOM 0 HD2 ARG A 48 3.641 -10.735 -3.609 1.00 2.28 H new ATOM 0 HD3 ARG A 48 4.579 -9.622 -2.633 1.00 2.28 H new ATOM 0 HE ARG A 48 4.313 -11.744 -0.940 1.00 2.73 H new ATOM 0 HH11 ARG A 48 5.455 -11.578 -4.278 1.00 4.35 H new ATOM 0 HH12 ARG A 48 6.464 -13.013 -4.068 1.00 4.35 H new ATOM 0 HH21 ARG A 48 5.541 -13.502 -0.756 1.00 4.18 H new ATOM 0 HH22 ARG A 48 6.511 -14.078 -2.115 1.00 4.18 H new ATOM 720 N LEU A 49 2.774 -6.039 -4.387 1.00 0.62 N ATOM 721 CA LEU A 49 3.084 -5.568 -5.744 1.00 0.90 C ATOM 722 C LEU A 49 3.696 -4.154 -5.775 1.00 1.15 C ATOM 723 O LEU A 49 3.755 -3.522 -6.836 1.00 1.68 O ATOM 724 CB LEU A 49 1.816 -5.729 -6.607 1.00 1.36 C ATOM 725 CG LEU A 49 2.051 -5.908 -8.118 1.00 1.43 C ATOM 726 CD1 LEU A 49 2.600 -7.298 -8.455 1.00 2.36 C ATOM 727 CD2 LEU A 49 0.730 -5.724 -8.867 1.00 2.14 C ATOM 0 H LEU A 49 2.120 -5.427 -3.899 1.00 0.62 H new ATOM 0 HA LEU A 49 3.876 -6.182 -6.172 1.00 0.90 H new ATOM 0 HB2 LEU A 49 1.257 -6.590 -6.241 1.00 1.36 H new ATOM 0 HB3 LEU A 49 1.185 -4.853 -6.458 1.00 1.36 H new ATOM 0 HG LEU A 49 2.784 -5.160 -8.421 1.00 1.43 H new ATOM 0 HD11 LEU A 49 2.750 -7.379 -9.532 1.00 2.36 H new ATOM 0 HD12 LEU A 49 3.551 -7.447 -7.944 1.00 2.36 H new ATOM 0 HD13 LEU A 49 1.890 -8.058 -8.130 1.00 2.36 H new ATOM 0 HD21 LEU A 49 0.897 -5.851 -9.937 1.00 2.14 H new ATOM 0 HD22 LEU A 49 0.010 -6.466 -8.522 1.00 2.14 H new ATOM 0 HD23 LEU A 49 0.340 -4.724 -8.677 1.00 2.14 H new ATOM 739 N TYR A 50 4.188 -3.672 -4.626 1.00 1.01 N ATOM 740 CA TYR A 50 4.883 -2.390 -4.495 1.00 1.41 C ATOM 741 C TYR A 50 6.026 -2.225 -5.508 1.00 1.85 C ATOM 742 O TYR A 50 6.651 -3.205 -5.943 1.00 2.10 O ATOM 743 CB TYR A 50 5.380 -2.186 -3.050 1.00 1.51 C ATOM 744 CG TYR A 50 6.626 -2.958 -2.626 1.00 1.55 C ATOM 745 CD1 TYR A 50 6.524 -4.301 -2.215 1.00 2.63 C ATOM 746 CD2 TYR A 50 7.887 -2.323 -2.593 1.00 2.43 C ATOM 747 CE1 TYR A 50 7.668 -5.004 -1.784 1.00 3.02 C ATOM 748 CE2 TYR A 50 9.031 -3.017 -2.141 1.00 3.07 C ATOM 749 CZ TYR A 50 8.923 -4.363 -1.728 1.00 2.85 C ATOM 750 OH TYR A 50 10.003 -5.057 -1.271 1.00 3.66 O ATOM 0 H TYR A 50 4.111 -4.176 -3.743 1.00 1.01 H new ATOM 0 HA TYR A 50 4.157 -1.610 -4.726 1.00 1.41 H new ATOM 0 HB2 TYR A 50 5.576 -1.123 -2.907 1.00 1.51 H new ATOM 0 HB3 TYR A 50 4.569 -2.455 -2.373 1.00 1.51 H new ATOM 0 HD1 TYR A 50 5.564 -4.796 -2.230 1.00 2.63 H new ATOM 0 HD2 TYR A 50 7.977 -1.297 -2.917 1.00 2.43 H new ATOM 0 HE1 TYR A 50 7.582 -6.041 -1.495 1.00 3.02 H new ATOM 0 HE2 TYR A 50 9.988 -2.518 -2.111 1.00 3.07 H new ATOM 0 HH TYR A 50 10.795 -4.481 -1.293 1.00 3.66 H new ATOM 760 N ALA A 51 6.315 -0.980 -5.890 1.00 2.32 N ATOM 761 CA ALA A 51 7.408 -0.664 -6.803 1.00 2.82 C ATOM 762 C ALA A 51 8.762 -0.991 -6.148 1.00 2.62 C ATOM 763 O ALA A 51 9.111 -0.412 -5.119 1.00 2.54 O ATOM 764 CB ALA A 51 7.301 0.808 -7.213 1.00 3.43 C ATOM 0 H ALA A 51 5.795 -0.162 -5.573 1.00 2.32 H new ATOM 0 HA ALA A 51 7.338 -1.275 -7.703 1.00 2.82 H new ATOM 0 HB1 ALA A 51 8.114 1.055 -7.896 1.00 3.43 H new ATOM 0 HB2 ALA A 51 6.345 0.979 -7.709 1.00 3.43 H new ATOM 0 HB3 ALA A 51 7.368 1.438 -6.326 1.00 3.43 H new ATOM 770 N GLY A 52 9.526 -1.916 -6.738 1.00 3.33 N ATOM 771 CA GLY A 52 10.812 -2.363 -6.196 1.00 3.82 C ATOM 772 C GLY A 52 11.806 -1.212 -6.035 1.00 3.85 C ATOM 773 O GLY A 52 11.849 -0.300 -6.868 1.00 4.25 O ATOM 0 H GLY A 52 9.268 -2.378 -7.610 1.00 3.33 H new ATOM 0 HA2 GLY A 52 10.650 -2.838 -5.229 1.00 3.82 H new ATOM 0 HA3 GLY A 52 11.239 -3.119 -6.855 1.00 3.82 H new ATOM 777 N LYS A 53 12.594 -1.245 -4.958 1.00 3.93 N ATOM 778 CA LYS A 53 13.605 -0.286 -4.540 1.00 4.13 C ATOM 779 C LYS A 53 14.787 -0.246 -5.508 1.00 4.84 C ATOM 780 O LYS A 53 15.081 -1.211 -6.222 1.00 5.77 O ATOM 781 CB LYS A 53 14.071 -0.690 -3.123 1.00 4.65 C ATOM 782 CG LYS A 53 14.196 0.453 -2.112 1.00 4.88 C ATOM 783 CD LYS A 53 12.852 1.027 -1.655 1.00 4.95 C ATOM 784 CE LYS A 53 13.127 1.897 -0.420 1.00 6.17 C ATOM 785 NZ LYS A 53 11.896 2.275 0.305 1.00 6.93 N ATOM 0 H LYS A 53 12.530 -2.020 -4.298 1.00 3.93 H new ATOM 0 HA LYS A 53 13.179 0.717 -4.536 1.00 4.13 H new ATOM 0 HB2 LYS A 53 13.371 -1.426 -2.727 1.00 4.65 H new ATOM 0 HB3 LYS A 53 15.039 -1.184 -3.206 1.00 4.65 H new ATOM 0 HG2 LYS A 53 14.743 0.095 -1.240 1.00 4.88 H new ATOM 0 HG3 LYS A 53 14.790 1.253 -2.554 1.00 4.88 H new ATOM 0 HD2 LYS A 53 12.396 1.619 -2.449 1.00 4.95 H new ATOM 0 HD3 LYS A 53 12.153 0.226 -1.414 1.00 4.95 H new ATOM 0 HE2 LYS A 53 13.790 1.358 0.257 1.00 6.17 H new ATOM 0 HE3 LYS A 53 13.652 2.801 -0.729 1.00 6.17 H new ATOM 0 HZ1 LYS A 53 11.634 3.251 0.059 1.00 6.93 H new ATOM 0 HZ2 LYS A 53 11.124 1.631 0.038 1.00 6.93 H new ATOM 0 HZ3 LYS A 53 12.063 2.210 1.329 1.00 6.93 H new ATOM 799 N ALA A 54 15.459 0.890 -5.450 1.00 5.02 N ATOM 800 CA ALA A 54 16.688 1.288 -6.160 1.00 6.06 C ATOM 801 C ALA A 54 16.695 0.978 -7.669 1.00 7.33 C ATOM 802 O ALA A 54 17.649 0.343 -8.177 1.00 8.18 O ATOM 803 CB ALA A 54 17.897 0.736 -5.383 1.00 6.38 C ATOM 0 H ALA A 54 15.133 1.643 -4.844 1.00 5.02 H new ATOM 0 HA ALA A 54 16.746 2.376 -6.169 1.00 6.06 H new ATOM 0 HB1 ALA A 54 18.818 1.020 -5.893 1.00 6.38 H new ATOM 0 HB2 ALA A 54 17.899 1.147 -4.374 1.00 6.38 H new ATOM 0 HB3 ALA A 54 17.831 -0.351 -5.332 1.00 6.38 H new TER 809 ALA A 54 HETATM 810 FE1 SF4 A 101 1.056 1.357 -2.267 1.00 0.28 FE HETATM 811 FE2 SF4 A 101 3.458 0.466 -1.531 1.00 0.30 FE HETATM 812 FE3 SF4 A 101 1.344 0.252 -0.073 1.00 0.24 FE HETATM 813 FE4 SF4 A 101 1.604 -1.211 -1.975 1.00 0.37 FE HETATM 814 S1 SF4 A 101 2.977 -1.268 -0.210 1.00 0.33 S HETATM 815 S2 SF4 A 101 -0.304 -0.224 -1.374 1.00 0.31 S HETATM 816 S3 SF4 A 101 2.584 0.159 -3.503 1.00 0.39 S HETATM 817 S4 SF4 A 101 2.261 2.234 -0.701 1.00 0.29 S