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 Single : A 1 VAL N :NH3+ -116:sc= 0.0108 (180deg=0) 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+ -147:sc= 1.22 (180deg=0.289) USER MOD Single : A 6 SER OG : rot 180:sc= 0.22 USER MOD Single : A 7 HIS : no HD1:sc= 0.366 K(o=0.37,f=-1.9!) 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= -0.333 X(o=-0.33,f=-0.1) USER MOD Single : A 15 SER OG : rot -72:sc= 1.24 USER MOD Single : A 17 ASN : amide:sc= 0.687 K(o=0.69,f=-1.9!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 159:sc= 1.71 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=-0.0036) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -16.391 13.712 0.529 1.00 12.01 N ATOM 2 CA VAL A 1 -15.278 13.709 1.507 1.00 10.28 C ATOM 3 C VAL A 1 -14.192 12.719 1.101 1.00 9.62 C ATOM 4 O VAL A 1 -14.494 11.646 0.570 1.00 10.36 O ATOM 5 CB VAL A 1 -15.773 13.440 2.940 1.00 9.63 C ATOM 6 CG1 VAL A 1 -15.927 11.951 3.275 1.00 9.80 C ATOM 7 CG2 VAL A 1 -14.846 14.086 3.975 1.00 9.36 C ATOM 0 H1 VAL A 1 -16.450 14.645 0.073 1.00 12.01 H new ATOM 0 H2 VAL A 1 -16.220 12.983 -0.193 1.00 12.01 H new ATOM 0 H3 VAL A 1 -17.285 13.510 1.020 1.00 12.01 H new ATOM 0 HA VAL A 1 -14.840 14.707 1.502 1.00 10.28 H new ATOM 0 HB VAL A 1 -16.765 13.890 2.984 1.00 9.63 H new ATOM 0 HG11 VAL A 1 -16.279 11.843 4.301 1.00 9.80 H new ATOM 0 HG12 VAL A 1 -16.648 11.498 2.595 1.00 9.80 H new ATOM 0 HG13 VAL A 1 -14.964 11.452 3.168 1.00 9.80 H new ATOM 0 HG21 VAL A 1 -15.220 13.880 4.978 1.00 9.36 H new ATOM 0 HG22 VAL A 1 -13.842 13.675 3.871 1.00 9.36 H new ATOM 0 HG23 VAL A 1 -14.816 15.164 3.814 1.00 9.36 H new ATOM 19 N THR A 2 -12.929 13.034 1.392 1.00 8.52 N ATOM 20 CA THR A 2 -11.770 12.152 1.144 1.00 8.24 C ATOM 21 C THR A 2 -11.649 11.051 2.220 1.00 6.82 C ATOM 22 O THR A 2 -10.844 11.164 3.153 1.00 5.95 O ATOM 23 CB THR A 2 -10.474 12.985 1.043 1.00 8.39 C ATOM 24 OG1 THR A 2 -10.668 14.141 0.256 1.00 9.90 O ATOM 25 CG2 THR A 2 -9.334 12.205 0.392 1.00 8.24 C ATOM 0 H THR A 2 -12.670 13.925 1.815 1.00 8.52 H new ATOM 0 HA THR A 2 -11.929 11.647 0.191 1.00 8.24 H new ATOM 0 HB THR A 2 -10.216 13.244 2.070 1.00 8.39 H new ATOM 0 HG1 THR A 2 -9.832 14.650 0.211 1.00 9.90 H new ATOM 0 HG21 THR A 2 -8.444 12.833 0.344 1.00 8.24 H new ATOM 0 HG22 THR A 2 -9.118 11.315 0.983 1.00 8.24 H new ATOM 0 HG23 THR A 2 -9.625 11.909 -0.616 1.00 8.24 H new ATOM 33 N LYS A 3 -12.468 9.990 2.136 1.00 6.70 N ATOM 34 CA LYS A 3 -12.454 8.836 3.068 1.00 5.63 C ATOM 35 C LYS A 3 -11.565 7.695 2.547 1.00 4.37 C ATOM 36 O LYS A 3 -11.682 7.277 1.390 1.00 4.46 O ATOM 37 CB LYS A 3 -13.890 8.343 3.341 1.00 6.20 C ATOM 38 CG LYS A 3 -14.046 7.469 4.606 1.00 5.95 C ATOM 39 CD LYS A 3 -14.139 8.296 5.902 1.00 6.97 C ATOM 40 CE LYS A 3 -14.171 7.428 7.172 1.00 7.05 C ATOM 41 NZ LYS A 3 -15.477 6.755 7.381 1.00 7.70 N ATOM 0 H LYS A 3 -13.175 9.903 1.406 1.00 6.70 H new ATOM 0 HA LYS A 3 -12.022 9.174 4.010 1.00 5.63 H new ATOM 0 HB2 LYS A 3 -14.545 9.209 3.432 1.00 6.20 H new ATOM 0 HB3 LYS A 3 -14.234 7.773 2.478 1.00 6.20 H new ATOM 0 HG2 LYS A 3 -14.941 6.855 4.508 1.00 5.95 H new ATOM 0 HG3 LYS A 3 -13.198 6.787 4.677 1.00 5.95 H new ATOM 0 HD2 LYS A 3 -13.288 8.975 5.955 1.00 6.97 H new ATOM 0 HD3 LYS A 3 -15.037 8.913 5.868 1.00 6.97 H new ATOM 0 HE2 LYS A 3 -13.386 6.674 7.110 1.00 7.05 H new ATOM 0 HE3 LYS A 3 -13.947 8.052 8.038 1.00 7.05 H new ATOM 0 HZ1 LYS A 3 -15.439 6.185 8.250 1.00 7.70 H new ATOM 0 HZ2 LYS A 3 -16.226 7.471 7.469 1.00 7.70 H new ATOM 0 HZ3 LYS A 3 -15.682 6.136 6.571 1.00 7.70 H new ATOM 55 N LYS A 4 -10.694 7.170 3.408 1.00 3.44 N ATOM 56 CA LYS A 4 -9.714 6.118 3.102 1.00 2.32 C ATOM 57 C LYS A 4 -10.350 4.769 2.787 1.00 2.02 C ATOM 58 O LYS A 4 -11.345 4.374 3.396 1.00 2.30 O ATOM 59 CB LYS A 4 -8.728 5.966 4.263 1.00 1.56 C ATOM 60 CG LYS A 4 -7.945 7.270 4.451 1.00 1.81 C ATOM 61 CD LYS A 4 -6.894 7.182 5.560 1.00 1.87 C ATOM 62 CE LYS A 4 -5.807 6.158 5.227 1.00 2.99 C ATOM 63 NZ LYS A 4 -4.887 5.948 6.364 1.00 4.42 N ATOM 0 H LYS A 4 -10.647 7.476 4.380 1.00 3.44 H new ATOM 0 HA LYS A 4 -9.192 6.437 2.200 1.00 2.32 H new ATOM 0 HB2 LYS A 4 -9.265 5.718 5.179 1.00 1.56 H new ATOM 0 HB3 LYS A 4 -8.041 5.144 4.064 1.00 1.56 H new ATOM 0 HG2 LYS A 4 -7.455 7.531 3.513 1.00 1.81 H new ATOM 0 HG3 LYS A 4 -8.642 8.076 4.682 1.00 1.81 H new ATOM 0 HD2 LYS A 4 -6.439 8.161 5.709 1.00 1.87 H new ATOM 0 HD3 LYS A 4 -7.377 6.909 6.498 1.00 1.87 H new ATOM 0 HE2 LYS A 4 -6.271 5.210 4.955 1.00 2.99 H new ATOM 0 HE3 LYS A 4 -5.241 6.497 4.359 1.00 2.99 H new ATOM 0 HZ1 LYS A 4 -3.932 5.745 6.005 1.00 4.42 H new ATOM 0 HZ2 LYS A 4 -4.861 6.805 6.952 1.00 4.42 H new ATOM 0 HZ3 LYS A 4 -5.220 5.146 6.936 1.00 4.42 H new ATOM 77 N ALA A 5 -9.718 4.056 1.865 1.00 1.61 N ATOM 78 CA ALA A 5 -10.151 2.748 1.381 1.00 1.38 C ATOM 79 C ALA A 5 -9.723 1.600 2.319 1.00 1.10 C ATOM 80 O ALA A 5 -8.661 1.651 2.943 1.00 1.01 O ATOM 81 CB ALA A 5 -9.605 2.569 -0.040 1.00 1.41 C ATOM 0 H ALA A 5 -8.861 4.381 1.417 1.00 1.61 H new ATOM 0 HA ALA A 5 -11.240 2.707 1.367 1.00 1.38 H new ATOM 0 HB1 ALA A 5 -9.913 1.598 -0.429 1.00 1.41 H new ATOM 0 HB2 ALA A 5 -9.996 3.358 -0.682 1.00 1.41 H new ATOM 0 HB3 ALA A 5 -8.517 2.623 -0.021 1.00 1.41 H new ATOM 87 N SER A 6 -10.521 0.532 2.382 1.00 1.11 N ATOM 88 CA SER A 6 -10.118 -0.730 3.018 1.00 1.05 C ATOM 89 C SER A 6 -9.133 -1.510 2.140 1.00 0.89 C ATOM 90 O SER A 6 -9.025 -1.271 0.936 1.00 0.89 O ATOM 91 CB SER A 6 -11.349 -1.590 3.321 1.00 1.20 C ATOM 92 OG SER A 6 -11.961 -2.022 2.119 1.00 1.28 O ATOM 0 H SER A 6 -11.464 0.515 1.995 1.00 1.11 H new ATOM 0 HA SER A 6 -9.614 -0.485 3.953 1.00 1.05 H new ATOM 0 HB2 SER A 6 -11.058 -2.454 3.919 1.00 1.20 H new ATOM 0 HB3 SER A 6 -12.063 -1.018 3.914 1.00 1.20 H new ATOM 0 HG SER A 6 -12.745 -2.571 2.330 1.00 1.28 H new ATOM 98 N HIS A 7 -8.442 -2.498 2.713 1.00 0.86 N ATOM 99 CA HIS A 7 -7.531 -3.391 1.976 1.00 0.80 C ATOM 100 C HIS A 7 -8.256 -4.191 0.869 1.00 0.87 C ATOM 101 O HIS A 7 -7.659 -4.526 -0.161 1.00 0.93 O ATOM 102 CB HIS A 7 -6.844 -4.331 2.980 1.00 0.95 C ATOM 103 CG HIS A 7 -5.807 -3.691 3.881 1.00 1.61 C ATOM 104 ND1 HIS A 7 -4.663 -4.342 4.350 1.00 2.51 N ATOM 105 CD2 HIS A 7 -5.830 -2.431 4.411 1.00 2.00 C ATOM 106 CE1 HIS A 7 -3.996 -3.440 5.090 1.00 3.19 C ATOM 107 NE2 HIS A 7 -4.680 -2.283 5.149 1.00 2.85 N ATOM 0 H HIS A 7 -8.496 -2.706 3.710 1.00 0.86 H new ATOM 0 HA HIS A 7 -6.785 -2.782 1.466 1.00 0.80 H new ATOM 0 HB2 HIS A 7 -7.611 -4.785 3.607 1.00 0.95 H new ATOM 0 HB3 HIS A 7 -6.367 -5.138 2.425 1.00 0.95 H new ATOM 0 HD2 HIS A 7 -6.605 -1.692 4.275 1.00 2.00 H new ATOM 0 HE1 HIS A 7 -3.045 -3.619 5.570 1.00 3.19 H new ATOM 0 HE2 HIS A 7 -4.395 -1.443 5.653 1.00 2.85 H new ATOM 115 N LYS A 8 -9.561 -4.442 1.037 1.00 1.02 N ATOM 116 CA LYS A 8 -10.457 -4.988 0.006 1.00 1.17 C ATOM 117 C LYS A 8 -10.691 -4.003 -1.141 1.00 1.19 C ATOM 118 O LYS A 8 -10.419 -4.324 -2.295 1.00 1.28 O ATOM 119 CB LYS A 8 -11.765 -5.408 0.680 1.00 1.37 C ATOM 120 CG LYS A 8 -12.785 -6.026 -0.285 1.00 2.29 C ATOM 121 CD LYS A 8 -12.386 -7.367 -0.919 1.00 2.54 C ATOM 122 CE LYS A 8 -12.162 -8.462 0.133 1.00 2.95 C ATOM 123 NZ LYS A 8 -11.753 -9.734 -0.499 1.00 3.62 N ATOM 0 H LYS A 8 -10.038 -4.266 1.921 1.00 1.02 H new ATOM 0 HA LYS A 8 -9.989 -5.858 -0.454 1.00 1.17 H new ATOM 0 HB2 LYS A 8 -11.543 -6.127 1.469 1.00 1.37 H new ATOM 0 HB3 LYS A 8 -12.213 -4.537 1.159 1.00 1.37 H new ATOM 0 HG2 LYS A 8 -13.724 -6.165 0.251 1.00 2.29 H new ATOM 0 HG3 LYS A 8 -12.977 -5.311 -1.085 1.00 2.29 H new ATOM 0 HD2 LYS A 8 -13.165 -7.685 -1.612 1.00 2.54 H new ATOM 0 HD3 LYS A 8 -11.475 -7.234 -1.502 1.00 2.54 H new ATOM 0 HE2 LYS A 8 -11.396 -8.141 0.839 1.00 2.95 H new ATOM 0 HE3 LYS A 8 -13.078 -8.614 0.704 1.00 2.95 H new ATOM 0 HZ1 LYS A 8 -11.609 -10.456 0.236 1.00 3.62 H new ATOM 0 HZ2 LYS A 8 -12.496 -10.051 -1.154 1.00 3.62 H new ATOM 0 HZ3 LYS A 8 -10.866 -9.592 -1.024 1.00 3.62 H new ATOM 137 N ASP A 9 -11.187 -2.809 -0.832 1.00 1.21 N ATOM 138 CA ASP A 9 -11.540 -1.767 -1.814 1.00 1.33 C ATOM 139 C ASP A 9 -10.329 -1.248 -2.603 1.00 1.33 C ATOM 140 O ASP A 9 -10.391 -1.059 -3.819 1.00 1.53 O ATOM 141 CB ASP A 9 -12.192 -0.614 -1.054 1.00 1.38 C ATOM 142 CG ASP A 9 -12.834 0.457 -1.942 1.00 2.37 C ATOM 143 OD1 ASP A 9 -12.951 1.602 -1.453 1.00 3.39 O ATOM 144 OD2 ASP A 9 -13.268 0.170 -3.085 1.00 3.02 O ATOM 0 H ASP A 9 -11.362 -2.523 0.131 1.00 1.21 H new ATOM 0 HA ASP A 9 -12.218 -2.203 -2.547 1.00 1.33 H new ATOM 0 HB2 ASP A 9 -12.954 -1.020 -0.389 1.00 1.38 H new ATOM 0 HB3 ASP A 9 -11.439 -0.140 -0.424 1.00 1.38 H new ATOM 149 N ALA A 10 -9.207 -1.077 -1.911 1.00 1.19 N ATOM 150 CA ALA A 10 -7.917 -0.682 -2.486 1.00 1.25 C ATOM 151 C ALA A 10 -7.218 -1.790 -3.306 1.00 1.30 C ATOM 152 O ALA A 10 -6.206 -1.527 -3.961 1.00 1.40 O ATOM 153 CB ALA A 10 -7.020 -0.200 -1.343 1.00 1.14 C ATOM 0 H ALA A 10 -9.165 -1.213 -0.901 1.00 1.19 H new ATOM 0 HA ALA A 10 -8.105 0.114 -3.207 1.00 1.25 H new ATOM 0 HB1 ALA A 10 -6.052 0.101 -1.743 1.00 1.14 H new ATOM 0 HB2 ALA A 10 -7.488 0.650 -0.847 1.00 1.14 H new ATOM 0 HB3 ALA A 10 -6.881 -1.008 -0.624 1.00 1.14 H new ATOM 159 N GLY A 11 -7.727 -3.028 -3.272 1.00 1.30 N ATOM 160 CA GLY A 11 -7.173 -4.147 -4.038 1.00 1.44 C ATOM 161 C GLY A 11 -5.774 -4.584 -3.587 1.00 1.38 C ATOM 162 O GLY A 11 -4.946 -4.904 -4.440 1.00 1.55 O ATOM 0 H GLY A 11 -8.539 -3.281 -2.709 1.00 1.30 H new ATOM 0 HA2 GLY A 11 -7.850 -4.997 -3.959 1.00 1.44 H new ATOM 0 HA3 GLY A 11 -7.133 -3.868 -5.091 1.00 1.44 H new ATOM 166 N TYR A 12 -5.517 -4.574 -2.271 1.00 1.21 N ATOM 167 CA TYR A 12 -4.270 -5.021 -1.622 1.00 1.17 C ATOM 168 C TYR A 12 -3.907 -6.470 -1.997 1.00 1.28 C ATOM 169 O TYR A 12 -4.804 -7.280 -2.265 1.00 1.53 O ATOM 170 CB TYR A 12 -4.466 -4.891 -0.099 1.00 1.29 C ATOM 171 CG TYR A 12 -3.293 -5.265 0.792 1.00 1.54 C ATOM 172 CD1 TYR A 12 -3.093 -6.609 1.173 1.00 2.91 C ATOM 173 CD2 TYR A 12 -2.451 -4.260 1.310 1.00 2.13 C ATOM 174 CE1 TYR A 12 -2.052 -6.948 2.057 1.00 3.28 C ATOM 175 CE2 TYR A 12 -1.431 -4.596 2.224 1.00 2.41 C ATOM 176 CZ TYR A 12 -1.230 -5.938 2.600 1.00 2.45 C ATOM 177 OH TYR A 12 -0.258 -6.250 3.496 1.00 2.97 O ATOM 0 H TYR A 12 -6.204 -4.239 -1.596 1.00 1.21 H new ATOM 0 HA TYR A 12 -3.443 -4.399 -1.964 1.00 1.17 H new ATOM 0 HB2 TYR A 12 -4.738 -3.858 0.119 1.00 1.29 H new ATOM 0 HB3 TYR A 12 -5.316 -5.511 0.185 1.00 1.29 H new ATOM 0 HD1 TYR A 12 -3.741 -7.380 0.785 1.00 2.91 H new ATOM 0 HD2 TYR A 12 -2.587 -3.232 1.007 1.00 2.13 H new ATOM 0 HE1 TYR A 12 -1.882 -7.982 2.320 1.00 3.28 H new ATOM 0 HE2 TYR A 12 -0.802 -3.821 2.637 1.00 2.41 H new ATOM 0 HH TYR A 12 0.213 -5.434 3.765 1.00 2.97 H new ATOM 187 N GLN A 13 -2.612 -6.809 -1.984 1.00 1.29 N ATOM 188 CA GLN A 13 -2.093 -8.140 -2.329 1.00 1.39 C ATOM 189 C GLN A 13 -0.963 -8.617 -1.400 1.00 1.52 C ATOM 190 O GLN A 13 -0.087 -7.853 -0.995 1.00 1.61 O ATOM 191 CB GLN A 13 -1.656 -8.167 -3.807 1.00 1.24 C ATOM 192 CG GLN A 13 -0.693 -7.041 -4.227 1.00 0.98 C ATOM 193 CD GLN A 13 -0.340 -7.071 -5.701 1.00 1.01 C ATOM 194 OE1 GLN A 13 -1.141 -7.341 -6.592 1.00 1.33 O ATOM 195 NE2 GLN A 13 0.908 -6.807 -5.996 1.00 0.92 N ATOM 0 H GLN A 13 -1.877 -6.150 -1.727 1.00 1.29 H new ATOM 0 HA GLN A 13 -2.908 -8.849 -2.182 1.00 1.39 H new ATOM 0 HB2 GLN A 13 -1.179 -9.126 -4.011 1.00 1.24 H new ATOM 0 HB3 GLN A 13 -2.546 -8.114 -4.433 1.00 1.24 H new ATOM 0 HG2 GLN A 13 -1.145 -6.078 -3.989 1.00 0.98 H new ATOM 0 HG3 GLN A 13 0.222 -7.118 -3.640 1.00 0.98 H new ATOM 0 HE21 GLN A 13 1.571 -6.583 -5.254 1.00 0.92 H new ATOM 0 HE22 GLN A 13 1.217 -6.825 -6.968 1.00 0.92 H new ATOM 204 N GLU A 14 -0.933 -9.924 -1.126 1.00 1.70 N ATOM 205 CA GLU A 14 0.074 -10.571 -0.266 1.00 1.90 C ATOM 206 C GLU A 14 1.443 -10.797 -0.932 1.00 1.79 C ATOM 207 O GLU A 14 2.407 -11.194 -0.271 1.00 2.02 O ATOM 208 CB GLU A 14 -0.499 -11.846 0.360 1.00 2.27 C ATOM 209 CG GLU A 14 -1.146 -12.859 -0.585 1.00 2.49 C ATOM 210 CD GLU A 14 -0.161 -13.589 -1.502 1.00 2.85 C ATOM 211 OE1 GLU A 14 0.714 -14.329 -0.991 1.00 3.64 O ATOM 212 OE2 GLU A 14 -0.294 -13.485 -2.750 1.00 3.94 O ATOM 0 H GLU A 14 -1.619 -10.579 -1.501 1.00 1.70 H new ATOM 0 HA GLU A 14 0.294 -9.862 0.532 1.00 1.90 H new ATOM 0 HB2 GLU A 14 0.305 -12.350 0.896 1.00 2.27 H new ATOM 0 HB3 GLU A 14 -1.242 -11.554 1.102 1.00 2.27 H new ATOM 0 HG2 GLU A 14 -1.686 -13.597 0.008 1.00 2.49 H new ATOM 0 HG3 GLU A 14 -1.883 -12.344 -1.201 1.00 2.49 H new ATOM 219 N SER A 15 1.516 -10.569 -2.243 1.00 1.60 N ATOM 220 CA SER A 15 2.677 -10.854 -3.105 1.00 1.84 C ATOM 221 C SER A 15 3.100 -9.671 -3.988 1.00 1.57 C ATOM 222 O SER A 15 2.265 -8.826 -4.330 1.00 1.25 O ATOM 223 CB SER A 15 2.407 -12.083 -3.975 1.00 2.29 C ATOM 224 OG SER A 15 1.095 -12.065 -4.506 1.00 2.32 O ATOM 0 H SER A 15 0.737 -10.163 -2.762 1.00 1.60 H new ATOM 0 HA SER A 15 3.510 -11.048 -2.429 1.00 1.84 H new ATOM 0 HB2 SER A 15 3.130 -12.119 -4.790 1.00 2.29 H new ATOM 0 HB3 SER A 15 2.549 -12.987 -3.383 1.00 2.29 H new ATOM 0 HG SER A 15 0.450 -12.248 -3.791 1.00 2.32 H new ATOM 230 N PRO A 16 4.377 -9.609 -4.411 1.00 1.95 N ATOM 231 CA PRO A 16 4.973 -8.390 -4.946 1.00 1.77 C ATOM 232 C PRO A 16 4.542 -8.069 -6.383 1.00 1.27 C ATOM 233 O PRO A 16 4.389 -8.968 -7.213 1.00 1.43 O ATOM 234 CB PRO A 16 6.488 -8.602 -4.830 1.00 2.37 C ATOM 235 CG PRO A 16 6.650 -10.112 -4.946 1.00 3.19 C ATOM 236 CD PRO A 16 5.392 -10.650 -4.267 1.00 2.72 C ATOM 0 HA PRO A 16 4.634 -7.520 -4.384 1.00 1.77 H new ATOM 0 HB2 PRO A 16 7.027 -8.079 -5.620 1.00 2.37 H new ATOM 0 HB3 PRO A 16 6.873 -8.229 -3.881 1.00 2.37 H new ATOM 0 HG2 PRO A 16 6.714 -10.432 -5.986 1.00 3.19 H new ATOM 0 HG3 PRO A 16 7.556 -10.459 -4.449 1.00 3.19 H new ATOM 0 HD2 PRO A 16 5.065 -11.580 -4.732 1.00 2.72 H new ATOM 0 HD3 PRO A 16 5.580 -10.869 -3.216 1.00 2.72 H new ATOM 244 N ASN A 17 4.427 -6.771 -6.691 1.00 1.05 N ATOM 245 CA ASN A 17 4.256 -6.244 -8.052 1.00 1.00 C ATOM 246 C ASN A 17 5.642 -5.990 -8.680 1.00 1.16 C ATOM 247 O ASN A 17 6.055 -4.849 -8.900 1.00 1.44 O ATOM 248 CB ASN A 17 3.307 -5.025 -8.027 1.00 1.25 C ATOM 249 CG ASN A 17 2.966 -4.457 -9.403 1.00 1.39 C ATOM 250 OD1 ASN A 17 3.527 -4.806 -10.435 1.00 1.75 O ATOM 251 ND2 ASN A 17 2.013 -3.557 -9.469 1.00 1.55 N ATOM 0 H ASN A 17 4.451 -6.038 -5.982 1.00 1.05 H new ATOM 0 HA ASN A 17 3.768 -6.969 -8.704 1.00 1.00 H new ATOM 0 HB2 ASN A 17 2.382 -5.312 -7.527 1.00 1.25 H new ATOM 0 HB3 ASN A 17 3.763 -4.238 -7.426 1.00 1.25 H new ATOM 0 HD21 ASN A 17 1.749 -3.159 -10.370 1.00 1.55 H new ATOM 0 HD22 ASN A 17 1.536 -3.256 -8.619 1.00 1.55 H new ATOM 258 N GLY A 18 6.409 -7.066 -8.884 1.00 1.21 N ATOM 259 CA GLY A 18 7.819 -6.990 -9.276 1.00 1.38 C ATOM 260 C GLY A 18 8.655 -6.270 -8.211 1.00 1.50 C ATOM 261 O GLY A 18 8.881 -6.812 -7.124 1.00 1.73 O ATOM 0 H GLY A 18 6.066 -8.021 -8.781 1.00 1.21 H new ATOM 0 HA2 GLY A 18 8.211 -7.995 -9.430 1.00 1.38 H new ATOM 0 HA3 GLY A 18 7.907 -6.464 -10.227 1.00 1.38 H new ATOM 265 N ALA A 19 9.083 -5.042 -8.512 1.00 1.71 N ATOM 266 CA ALA A 19 9.771 -4.129 -7.595 1.00 2.07 C ATOM 267 C ALA A 19 8.872 -3.004 -7.027 1.00 1.78 C ATOM 268 O ALA A 19 9.266 -2.350 -6.059 1.00 2.15 O ATOM 269 CB ALA A 19 11.000 -3.562 -8.318 1.00 2.81 C ATOM 0 H ALA A 19 8.954 -4.639 -9.440 1.00 1.71 H new ATOM 0 HA ALA A 19 10.071 -4.699 -6.716 1.00 2.07 H new ATOM 0 HB1 ALA A 19 11.529 -2.878 -7.654 1.00 2.81 H new ATOM 0 HB2 ALA A 19 11.664 -4.379 -8.602 1.00 2.81 H new ATOM 0 HB3 ALA A 19 10.681 -3.026 -9.212 1.00 2.81 H new ATOM 275 N LYS A 20 7.670 -2.766 -7.577 1.00 1.36 N ATOM 276 CA LYS A 20 6.738 -1.722 -7.103 1.00 1.23 C ATOM 277 C LYS A 20 6.118 -2.134 -5.763 1.00 1.03 C ATOM 278 O LYS A 20 5.612 -3.250 -5.653 1.00 1.13 O ATOM 279 CB LYS A 20 5.642 -1.506 -8.162 1.00 1.31 C ATOM 280 CG LYS A 20 6.177 -0.984 -9.511 1.00 1.62 C ATOM 281 CD LYS A 20 5.501 -1.691 -10.695 1.00 1.29 C ATOM 282 CE LYS A 20 5.851 -0.973 -12.004 1.00 1.59 C ATOM 283 NZ LYS A 20 5.083 -1.492 -13.160 1.00 1.92 N ATOM 0 H LYS A 20 7.312 -3.297 -8.371 1.00 1.36 H new ATOM 0 HA LYS A 20 7.281 -0.789 -6.953 1.00 1.23 H new ATOM 0 HB2 LYS A 20 5.120 -2.448 -8.329 1.00 1.31 H new ATOM 0 HB3 LYS A 20 4.909 -0.799 -7.774 1.00 1.31 H new ATOM 0 HG2 LYS A 20 6.005 0.090 -9.581 1.00 1.62 H new ATOM 0 HG3 LYS A 20 7.255 -1.138 -9.561 1.00 1.62 H new ATOM 0 HD2 LYS A 20 5.826 -2.730 -10.742 1.00 1.29 H new ATOM 0 HD3 LYS A 20 4.420 -1.701 -10.554 1.00 1.29 H new ATOM 0 HE2 LYS A 20 5.657 0.094 -11.892 1.00 1.59 H new ATOM 0 HE3 LYS A 20 6.917 -1.084 -12.201 1.00 1.59 H new ATOM 0 HZ1 LYS A 20 5.356 -0.974 -14.019 1.00 1.92 H new ATOM 0 HZ2 LYS A 20 5.287 -2.504 -13.286 1.00 1.92 H new ATOM 0 HZ3 LYS A 20 4.066 -1.363 -12.987 1.00 1.92 H new ATOM 297 N ARG A 21 6.142 -1.263 -4.749 1.00 0.86 N ATOM 298 CA ARG A 21 5.553 -1.499 -3.408 1.00 0.77 C ATOM 299 C ARG A 21 4.708 -0.289 -2.978 1.00 0.72 C ATOM 300 O ARG A 21 4.408 0.548 -3.822 1.00 1.38 O ATOM 301 CB ARG A 21 6.672 -1.908 -2.420 1.00 1.26 C ATOM 302 CG ARG A 21 7.447 -0.762 -1.735 1.00 1.34 C ATOM 303 CD ARG A 21 8.545 -1.305 -0.822 1.00 1.93 C ATOM 304 NE ARG A 21 9.197 -0.225 -0.065 1.00 2.38 N ATOM 305 CZ ARG A 21 10.262 0.467 -0.417 1.00 3.13 C ATOM 306 NH1 ARG A 21 10.851 0.354 -1.569 1.00 3.63 N ATOM 307 NH2 ARG A 21 10.761 1.314 0.426 1.00 3.65 N ATOM 0 H ARG A 21 6.582 -0.346 -4.831 1.00 0.86 H new ATOM 0 HA ARG A 21 4.854 -2.335 -3.425 1.00 0.77 H new ATOM 0 HB2 ARG A 21 6.229 -2.531 -1.643 1.00 1.26 H new ATOM 0 HB3 ARG A 21 7.389 -2.530 -2.956 1.00 1.26 H new ATOM 0 HG2 ARG A 21 7.888 -0.114 -2.493 1.00 1.34 H new ATOM 0 HG3 ARG A 21 6.757 -0.150 -1.154 1.00 1.34 H new ATOM 0 HD2 ARG A 21 8.118 -2.031 -0.129 1.00 1.93 H new ATOM 0 HD3 ARG A 21 9.289 -1.833 -1.419 1.00 1.93 H new ATOM 0 HE ARG A 21 8.778 0.015 0.833 1.00 2.38 H new ATOM 0 HH11 ARG A 21 10.491 -0.301 -2.264 1.00 3.63 H new ATOM 0 HH12 ARG A 21 11.673 0.920 -1.779 1.00 3.63 H new ATOM 0 HH21 ARG A 21 10.330 1.435 1.342 1.00 3.65 H new ATOM 0 HH22 ARG A 21 11.585 1.860 0.173 1.00 3.65 H new ATOM 321 N CYS A 22 4.374 -0.152 -1.695 1.00 0.59 N ATOM 322 CA CYS A 22 4.102 1.159 -1.093 1.00 0.76 C ATOM 323 C CYS A 22 5.369 2.057 -1.157 1.00 1.12 C ATOM 324 O CYS A 22 5.779 2.443 -2.250 1.00 1.78 O ATOM 325 CB CYS A 22 3.489 0.920 0.292 1.00 0.88 C ATOM 326 SG CYS A 22 1.991 -0.097 0.121 1.00 0.62 S ATOM 0 H CYS A 22 4.284 -0.935 -1.048 1.00 0.59 H new ATOM 0 HA CYS A 22 3.364 1.738 -1.648 1.00 0.76 H new ATOM 0 HB2 CYS A 22 4.209 0.420 0.940 1.00 0.88 H new ATOM 0 HB3 CYS A 22 3.244 1.872 0.763 1.00 0.88 H new ATOM 331 N GLY A 23 6.056 2.331 -0.040 1.00 1.56 N ATOM 332 CA GLY A 23 7.403 2.946 0.018 1.00 1.67 C ATOM 333 C GLY A 23 7.526 4.391 -0.506 1.00 2.23 C ATOM 334 O GLY A 23 7.697 5.332 0.273 1.00 2.83 O ATOM 0 H GLY A 23 5.681 2.126 0.886 1.00 1.56 H new ATOM 0 HA2 GLY A 23 7.740 2.930 1.054 1.00 1.67 H new ATOM 0 HA3 GLY A 23 8.089 2.318 -0.551 1.00 1.67 H new ATOM 338 N THR A 24 7.449 4.564 -1.825 1.00 2.23 N ATOM 339 CA THR A 24 7.212 5.826 -2.542 1.00 2.77 C ATOM 340 C THR A 24 6.215 5.531 -3.663 1.00 1.98 C ATOM 341 O THR A 24 6.569 4.927 -4.679 1.00 1.76 O ATOM 342 CB THR A 24 8.511 6.431 -3.098 1.00 3.77 C ATOM 343 OG1 THR A 24 9.428 6.630 -2.046 1.00 4.98 O ATOM 344 CG2 THR A 24 8.289 7.805 -3.725 1.00 5.44 C ATOM 0 H THR A 24 7.557 3.779 -2.467 1.00 2.23 H new ATOM 0 HA THR A 24 6.811 6.570 -1.854 1.00 2.77 H new ATOM 0 HB THR A 24 8.878 5.732 -3.850 1.00 3.77 H new ATOM 0 HG1 THR A 24 10.256 7.014 -2.402 1.00 4.98 H new ATOM 0 HG21 THR A 24 9.236 8.190 -4.103 1.00 5.44 H new ATOM 0 HG22 THR A 24 7.578 7.719 -4.547 1.00 5.44 H new ATOM 0 HG23 THR A 24 7.894 8.488 -2.973 1.00 5.44 H new ATOM 352 N CYS A 25 4.953 5.896 -3.429 1.00 2.17 N ATOM 353 CA CYS A 25 3.776 5.520 -4.218 1.00 1.70 C ATOM 354 C CYS A 25 2.877 6.746 -4.472 1.00 2.47 C ATOM 355 O CYS A 25 3.362 7.885 -4.494 1.00 3.31 O ATOM 356 CB CYS A 25 3.041 4.440 -3.407 1.00 1.31 C ATOM 357 SG CYS A 25 2.217 5.238 -2.008 1.00 1.13 S ATOM 0 H CYS A 25 4.710 6.495 -2.640 1.00 2.17 H new ATOM 0 HA CYS A 25 4.058 5.139 -5.200 1.00 1.70 H new ATOM 0 HB2 CYS A 25 2.312 3.926 -4.033 1.00 1.31 H new ATOM 0 HB3 CYS A 25 3.745 3.687 -3.053 1.00 1.31 H new ATOM 362 N ARG A 26 1.558 6.533 -4.563 1.00 2.67 N ATOM 363 CA ARG A 26 0.520 7.567 -4.493 1.00 3.50 C ATOM 364 C ARG A 26 0.705 8.492 -3.276 1.00 2.77 C ATOM 365 O ARG A 26 0.729 9.707 -3.480 1.00 3.08 O ATOM 366 CB ARG A 26 -0.856 6.865 -4.492 1.00 4.39 C ATOM 367 CG ARG A 26 -2.044 7.800 -4.768 1.00 5.23 C ATOM 368 CD ARG A 26 -3.378 7.079 -4.525 1.00 6.50 C ATOM 369 NE ARG A 26 -4.525 7.999 -4.628 1.00 7.56 N ATOM 370 CZ ARG A 26 -5.135 8.662 -3.659 1.00 8.39 C ATOM 371 NH1 ARG A 26 -4.837 8.549 -2.398 1.00 8.66 N ATOM 372 NH2 ARG A 26 -6.096 9.488 -3.935 1.00 9.42 N ATOM 0 H ARG A 26 1.170 5.598 -4.693 1.00 2.67 H new ATOM 0 HA ARG A 26 0.594 8.220 -5.362 1.00 3.50 H new ATOM 0 HB2 ARG A 26 -0.848 6.075 -5.243 1.00 4.39 H new ATOM 0 HB3 ARG A 26 -1.004 6.384 -3.525 1.00 4.39 H new ATOM 0 HG2 ARG A 26 -1.978 8.678 -4.125 1.00 5.23 H new ATOM 0 HG3 ARG A 26 -2.001 8.155 -5.798 1.00 5.23 H new ATOM 0 HD2 ARG A 26 -3.493 6.273 -5.250 1.00 6.50 H new ATOM 0 HD3 ARG A 26 -3.368 6.620 -3.536 1.00 6.50 H new ATOM 0 HE ARG A 26 -4.896 8.143 -5.567 1.00 7.56 H new ATOM 0 HH11 ARG A 26 -4.091 7.918 -2.105 1.00 8.66 H new ATOM 0 HH12 ARG A 26 -5.349 9.091 -1.702 1.00 8.66 H new ATOM 0 HH21 ARG A 26 -6.385 9.629 -4.903 1.00 9.42 H new ATOM 0 HH22 ARG A 26 -6.563 9.997 -3.184 1.00 9.42 H new ATOM 386 N GLN A 27 0.842 7.961 -2.045 1.00 2.00 N ATOM 387 CA GLN A 27 0.891 8.760 -0.794 1.00 1.68 C ATOM 388 C GLN A 27 1.666 8.166 0.427 1.00 1.29 C ATOM 389 O GLN A 27 1.584 8.764 1.502 1.00 1.73 O ATOM 390 CB GLN A 27 -0.547 9.157 -0.349 1.00 2.35 C ATOM 391 CG GLN A 27 -1.307 10.094 -1.306 1.00 3.20 C ATOM 392 CD GLN A 27 -2.522 10.792 -0.696 1.00 4.00 C ATOM 393 OE1 GLN A 27 -3.196 10.298 0.197 1.00 4.50 O ATOM 394 NE2 GLN A 27 -2.867 11.968 -1.173 1.00 5.03 N ATOM 0 H GLN A 27 0.923 6.957 -1.884 1.00 2.00 H new ATOM 0 HA GLN A 27 1.491 9.622 -1.086 1.00 1.68 H new ATOM 0 HB2 GLN A 27 -1.132 8.246 -0.221 1.00 2.35 H new ATOM 0 HB3 GLN A 27 -0.486 9.637 0.628 1.00 2.35 H new ATOM 0 HG2 GLN A 27 -0.616 10.854 -1.672 1.00 3.20 H new ATOM 0 HG3 GLN A 27 -1.634 9.518 -2.171 1.00 3.20 H new ATOM 0 HE21 GLN A 27 -2.318 12.397 -1.918 1.00 5.03 H new ATOM 0 HE22 GLN A 27 -3.683 12.451 -0.798 1.00 5.03 H new ATOM 403 N PHE A 28 2.409 7.048 0.355 1.00 1.24 N ATOM 404 CA PHE A 28 3.010 6.403 1.554 1.00 1.03 C ATOM 405 C PHE A 28 3.914 7.313 2.415 1.00 1.35 C ATOM 406 O PHE A 28 4.817 7.975 1.886 1.00 3.23 O ATOM 407 CB PHE A 28 3.842 5.167 1.169 1.00 1.14 C ATOM 408 CG PHE A 28 4.305 4.348 2.371 1.00 1.04 C ATOM 409 CD1 PHE A 28 3.387 3.566 3.099 1.00 2.47 C ATOM 410 CD2 PHE A 28 5.648 4.393 2.797 1.00 2.16 C ATOM 411 CE1 PHE A 28 3.808 2.822 4.216 1.00 2.43 C ATOM 412 CE2 PHE A 28 6.075 3.637 3.904 1.00 2.26 C ATOM 413 CZ PHE A 28 5.153 2.854 4.618 1.00 1.16 C ATOM 0 H PHE A 28 2.613 6.565 -0.520 1.00 1.24 H new ATOM 0 HA PHE A 28 2.140 6.139 2.155 1.00 1.03 H new ATOM 0 HB2 PHE A 28 3.250 4.530 0.512 1.00 1.14 H new ATOM 0 HB3 PHE A 28 4.715 5.489 0.600 1.00 1.14 H new ATOM 0 HD1 PHE A 28 2.351 3.537 2.797 1.00 2.47 H new ATOM 0 HD2 PHE A 28 6.356 5.014 2.268 1.00 2.16 H new ATOM 0 HE1 PHE A 28 3.095 2.225 4.766 1.00 2.43 H new ATOM 0 HE2 PHE A 28 7.112 3.659 4.205 1.00 2.26 H new ATOM 0 HZ PHE A 28 5.477 2.279 5.473 1.00 1.16 H new ATOM 423 N ARG A 29 3.743 7.257 3.745 1.00 0.94 N ATOM 424 CA ARG A 29 4.630 7.841 4.771 1.00 0.99 C ATOM 425 C ARG A 29 5.228 6.735 5.672 1.00 1.11 C ATOM 426 O ARG A 29 4.476 5.981 6.295 1.00 1.45 O ATOM 427 CB ARG A 29 3.866 8.856 5.647 1.00 1.28 C ATOM 428 CG ARG A 29 3.816 10.294 5.104 1.00 1.72 C ATOM 429 CD ARG A 29 2.994 10.447 3.821 1.00 2.68 C ATOM 430 NE ARG A 29 2.745 11.866 3.505 1.00 3.22 N ATOM 431 CZ ARG A 29 1.989 12.335 2.532 1.00 4.59 C ATOM 432 NH1 ARG A 29 1.334 11.554 1.729 1.00 5.92 N ATOM 433 NH2 ARG A 29 1.873 13.611 2.324 1.00 5.10 N ATOM 0 H ARG A 29 2.942 6.779 4.158 1.00 0.94 H new ATOM 0 HA ARG A 29 5.438 8.357 4.252 1.00 0.99 H new ATOM 0 HB2 ARG A 29 2.844 8.500 5.778 1.00 1.28 H new ATOM 0 HB3 ARG A 29 4.326 8.875 6.635 1.00 1.28 H new ATOM 0 HG2 ARG A 29 3.399 10.947 5.871 1.00 1.72 H new ATOM 0 HG3 ARG A 29 4.834 10.635 4.914 1.00 1.72 H new ATOM 0 HD2 ARG A 29 3.521 9.975 2.992 1.00 2.68 H new ATOM 0 HD3 ARG A 29 2.043 9.926 3.932 1.00 2.68 H new ATOM 0 HE ARG A 29 3.205 12.555 4.100 1.00 3.22 H new ATOM 0 HH11 ARG A 29 1.395 10.542 1.840 1.00 5.92 H new ATOM 0 HH12 ARG A 29 0.759 11.952 0.987 1.00 5.92 H new ATOM 0 HH21 ARG A 29 2.372 14.272 2.919 1.00 5.10 H new ATOM 0 HH22 ARG A 29 1.283 13.952 1.565 1.00 5.10 H new ATOM 447 N PRO A 30 6.563 6.652 5.820 1.00 0.99 N ATOM 448 CA PRO A 30 7.202 5.813 6.835 1.00 1.00 C ATOM 449 C PRO A 30 6.825 6.236 8.273 1.00 0.94 C ATOM 450 O PRO A 30 6.554 7.422 8.512 1.00 1.00 O ATOM 451 CB PRO A 30 8.712 5.925 6.579 1.00 1.14 C ATOM 452 CG PRO A 30 8.786 6.305 5.102 1.00 1.24 C ATOM 453 CD PRO A 30 7.578 7.224 4.954 1.00 1.07 C ATOM 0 HA PRO A 30 6.862 4.780 6.756 1.00 1.00 H new ATOM 0 HB2 PRO A 30 9.173 6.682 7.213 1.00 1.14 H new ATOM 0 HB3 PRO A 30 9.226 4.985 6.779 1.00 1.14 H new ATOM 0 HG2 PRO A 30 9.719 6.813 4.857 1.00 1.24 H new ATOM 0 HG3 PRO A 30 8.718 5.433 4.452 1.00 1.24 H new ATOM 0 HD2 PRO A 30 7.820 8.245 5.250 1.00 1.07 H new ATOM 0 HD3 PRO A 30 7.237 7.264 3.919 1.00 1.07 H new ATOM 461 N PRO A 31 6.832 5.304 9.249 1.00 0.93 N ATOM 462 CA PRO A 31 7.269 3.908 9.115 1.00 0.99 C ATOM 463 C PRO A 31 6.205 2.943 8.555 1.00 1.02 C ATOM 464 O PRO A 31 6.574 1.938 7.940 1.00 1.08 O ATOM 465 CB PRO A 31 7.690 3.502 10.534 1.00 1.07 C ATOM 466 CG PRO A 31 6.777 4.336 11.433 1.00 1.05 C ATOM 467 CD PRO A 31 6.625 5.640 10.653 1.00 0.97 C ATOM 0 HA PRO A 31 8.072 3.841 8.381 1.00 0.99 H new ATOM 0 HB2 PRO A 31 7.552 2.434 10.703 1.00 1.07 H new ATOM 0 HB3 PRO A 31 8.742 3.720 10.718 1.00 1.07 H new ATOM 0 HG2 PRO A 31 5.816 3.848 11.595 1.00 1.05 H new ATOM 0 HG3 PRO A 31 7.220 4.502 12.415 1.00 1.05 H new ATOM 0 HD2 PRO A 31 5.636 6.072 10.808 1.00 0.97 H new ATOM 0 HD3 PRO A 31 7.352 6.380 10.987 1.00 0.97 H new ATOM 475 N SER A 32 4.909 3.212 8.760 1.00 1.09 N ATOM 476 CA SER A 32 3.822 2.219 8.606 1.00 1.30 C ATOM 477 C SER A 32 2.486 2.790 8.095 1.00 1.35 C ATOM 478 O SER A 32 1.428 2.216 8.366 1.00 1.52 O ATOM 479 CB SER A 32 3.620 1.470 9.939 1.00 1.42 C ATOM 480 OG SER A 32 3.468 2.357 11.034 1.00 1.90 O ATOM 0 H SER A 32 4.575 4.134 9.041 1.00 1.09 H new ATOM 0 HA SER A 32 4.147 1.535 7.822 1.00 1.30 H new ATOM 0 HB2 SER A 32 2.739 0.832 9.865 1.00 1.42 H new ATOM 0 HB3 SER A 32 4.473 0.816 10.119 1.00 1.42 H new ATOM 0 HG SER A 32 3.341 1.841 11.858 1.00 1.90 H new ATOM 486 N SER A 33 2.501 3.923 7.381 1.00 1.33 N ATOM 487 CA SER A 33 1.292 4.722 7.127 1.00 1.33 C ATOM 488 C SER A 33 1.008 4.940 5.636 1.00 1.36 C ATOM 489 O SER A 33 1.602 5.801 4.985 1.00 2.04 O ATOM 490 CB SER A 33 1.408 6.069 7.850 1.00 1.47 C ATOM 491 OG SER A 33 1.622 5.868 9.237 1.00 1.74 O ATOM 0 H SER A 33 3.347 4.312 6.964 1.00 1.33 H new ATOM 0 HA SER A 33 0.447 4.155 7.517 1.00 1.33 H new ATOM 0 HB2 SER A 33 2.231 6.646 7.428 1.00 1.47 H new ATOM 0 HB3 SER A 33 0.499 6.651 7.696 1.00 1.47 H new ATOM 0 HG SER A 33 1.696 6.736 9.686 1.00 1.74 H new ATOM 497 N CYS A 34 0.021 4.215 5.098 1.00 1.08 N ATOM 498 CA CYS A 34 -0.682 4.663 3.895 1.00 0.82 C ATOM 499 C CYS A 34 -1.681 5.773 4.258 1.00 0.90 C ATOM 500 O CYS A 34 -2.343 5.697 5.294 1.00 1.18 O ATOM 501 CB CYS A 34 -1.376 3.489 3.200 1.00 0.79 C ATOM 502 SG CYS A 34 -2.098 4.208 1.718 1.00 0.59 S ATOM 0 H CYS A 34 -0.305 3.324 5.473 1.00 1.08 H new ATOM 0 HA CYS A 34 0.044 5.071 3.192 1.00 0.82 H new ATOM 0 HB2 CYS A 34 -0.667 2.698 2.953 1.00 0.79 H new ATOM 0 HB3 CYS A 34 -2.140 3.045 3.838 1.00 0.79 H new ATOM 507 N ILE A 35 -1.801 6.785 3.396 1.00 0.97 N ATOM 508 CA ILE A 35 -2.796 7.871 3.502 1.00 1.30 C ATOM 509 C ILE A 35 -3.987 7.626 2.549 1.00 1.17 C ATOM 510 O ILE A 35 -5.046 8.232 2.705 1.00 1.47 O ATOM 511 CB ILE A 35 -2.119 9.251 3.300 1.00 1.80 C ATOM 512 CG1 ILE A 35 -0.786 9.414 4.072 1.00 3.55 C ATOM 513 CG2 ILE A 35 -3.055 10.417 3.665 1.00 2.50 C ATOM 514 CD1 ILE A 35 -0.869 9.237 5.593 1.00 5.38 C ATOM 0 H ILE A 35 -1.196 6.880 2.581 1.00 0.97 H new ATOM 0 HA ILE A 35 -3.213 7.876 4.509 1.00 1.30 H new ATOM 0 HB ILE A 35 -1.892 9.285 2.234 1.00 1.80 H new ATOM 0 HG12 ILE A 35 -0.070 8.692 3.680 1.00 3.55 H new ATOM 0 HG13 ILE A 35 -0.385 10.406 3.862 1.00 3.55 H new ATOM 0 HG21 ILE A 35 -2.537 11.363 3.507 1.00 2.50 H new ATOM 0 HG22 ILE A 35 -3.944 10.381 3.035 1.00 2.50 H new ATOM 0 HG23 ILE A 35 -3.348 10.334 4.712 1.00 2.50 H new ATOM 0 HD11 ILE A 35 0.121 9.372 6.030 1.00 5.38 H new ATOM 0 HD12 ILE A 35 -1.553 9.977 6.009 1.00 5.38 H new ATOM 0 HD13 ILE A 35 -1.233 8.236 5.823 1.00 5.38 H new ATOM 526 N THR A 36 -3.866 6.659 1.634 1.00 0.96 N ATOM 527 CA THR A 36 -4.952 6.154 0.775 1.00 1.13 C ATOM 528 C THR A 36 -5.744 5.040 1.472 1.00 1.08 C ATOM 529 O THR A 36 -6.973 5.013 1.417 1.00 1.37 O ATOM 530 CB THR A 36 -4.368 5.578 -0.528 1.00 1.24 C ATOM 531 OG1 THR A 36 -3.395 6.421 -1.106 1.00 1.56 O ATOM 532 CG2 THR A 36 -5.437 5.305 -1.581 1.00 1.62 C ATOM 0 H THR A 36 -2.979 6.187 1.462 1.00 0.96 H new ATOM 0 HA THR A 36 -5.616 6.992 0.564 1.00 1.13 H new ATOM 0 HB THR A 36 -3.905 4.638 -0.227 1.00 1.24 H new ATOM 0 HG1 THR A 36 -2.829 5.899 -1.713 1.00 1.56 H new ATOM 0 HG21 THR A 36 -4.969 4.900 -2.478 1.00 1.62 H new ATOM 0 HG22 THR A 36 -6.157 4.585 -1.191 1.00 1.62 H new ATOM 0 HG23 THR A 36 -5.951 6.234 -1.828 1.00 1.62 H new ATOM 540 N VAL A 37 -5.035 4.118 2.132 1.00 0.81 N ATOM 541 CA VAL A 37 -5.549 2.835 2.637 1.00 0.75 C ATOM 542 C VAL A 37 -5.492 2.775 4.166 1.00 0.73 C ATOM 543 O VAL A 37 -4.630 3.392 4.796 1.00 0.77 O ATOM 544 CB VAL A 37 -4.787 1.652 1.991 1.00 0.79 C ATOM 545 CG1 VAL A 37 -5.405 0.291 2.335 1.00 1.70 C ATOM 546 CG2 VAL A 37 -4.781 1.763 0.460 1.00 2.15 C ATOM 0 H VAL A 37 -4.045 4.249 2.339 1.00 0.81 H new ATOM 0 HA VAL A 37 -6.598 2.753 2.353 1.00 0.75 H new ATOM 0 HB VAL A 37 -3.776 1.710 2.395 1.00 0.79 H new ATOM 0 HG11 VAL A 37 -4.830 -0.501 1.855 1.00 1.70 H new ATOM 0 HG12 VAL A 37 -5.390 0.147 3.415 1.00 1.70 H new ATOM 0 HG13 VAL A 37 -6.435 0.259 1.979 1.00 1.70 H new ATOM 0 HG21 VAL A 37 -4.238 0.918 0.036 1.00 2.15 H new ATOM 0 HG22 VAL A 37 -5.807 1.758 0.091 1.00 2.15 H new ATOM 0 HG23 VAL A 37 -4.294 2.692 0.164 1.00 2.15 H new ATOM 556 N GLU A 38 -6.431 2.053 4.776 1.00 0.79 N ATOM 557 CA GLU A 38 -6.500 1.837 6.226 1.00 0.85 C ATOM 558 C GLU A 38 -5.227 1.233 6.843 1.00 0.70 C ATOM 559 O GLU A 38 -4.493 0.445 6.237 1.00 0.71 O ATOM 560 CB GLU A 38 -7.719 0.975 6.581 1.00 1.13 C ATOM 561 CG GLU A 38 -9.043 1.751 6.531 1.00 2.57 C ATOM 562 CD GLU A 38 -9.177 2.865 7.587 1.00 3.94 C ATOM 563 OE1 GLU A 38 -8.317 3.003 8.490 1.00 4.55 O ATOM 564 OE2 GLU A 38 -10.158 3.646 7.511 1.00 5.10 O ATOM 0 H GLU A 38 -7.184 1.590 4.267 1.00 0.79 H new ATOM 0 HA GLU A 38 -6.599 2.830 6.664 1.00 0.85 H new ATOM 0 HB2 GLU A 38 -7.773 0.132 5.892 1.00 1.13 H new ATOM 0 HB3 GLU A 38 -7.585 0.562 7.581 1.00 1.13 H new ATOM 0 HG2 GLU A 38 -9.152 2.193 5.541 1.00 2.57 H new ATOM 0 HG3 GLU A 38 -9.866 1.047 6.658 1.00 2.57 H new ATOM 571 N SER A 39 -4.980 1.638 8.089 1.00 0.80 N ATOM 572 CA SER A 39 -3.664 1.597 8.744 1.00 0.94 C ATOM 573 C SER A 39 -3.694 0.906 10.124 1.00 1.26 C ATOM 574 O SER A 39 -4.775 0.764 10.707 1.00 1.58 O ATOM 575 CB SER A 39 -3.135 3.035 8.845 1.00 1.49 C ATOM 576 OG SER A 39 -3.933 3.817 9.713 1.00 2.26 O ATOM 0 H SER A 39 -5.710 2.016 8.692 1.00 0.80 H new ATOM 0 HA SER A 39 -2.993 0.988 8.138 1.00 0.94 H new ATOM 0 HB2 SER A 39 -2.107 3.022 9.206 1.00 1.49 H new ATOM 0 HB3 SER A 39 -3.119 3.489 7.854 1.00 1.49 H new ATOM 0 HG SER A 39 -3.571 4.727 9.759 1.00 2.26 H new ATOM 582 N PRO A 40 -2.541 0.470 10.680 1.00 1.34 N ATOM 583 CA PRO A 40 -1.200 0.458 10.078 1.00 1.13 C ATOM 584 C PRO A 40 -1.076 -0.537 8.913 1.00 0.95 C ATOM 585 O PRO A 40 -1.914 -1.432 8.747 1.00 1.08 O ATOM 586 CB PRO A 40 -0.245 0.105 11.223 1.00 1.36 C ATOM 587 CG PRO A 40 -1.104 -0.761 12.139 1.00 1.79 C ATOM 588 CD PRO A 40 -2.489 -0.133 12.006 1.00 1.76 C ATOM 0 HA PRO A 40 -0.968 1.426 9.634 1.00 1.13 H new ATOM 0 HB2 PRO A 40 0.632 -0.435 10.864 1.00 1.36 H new ATOM 0 HB3 PRO A 40 0.117 0.997 11.735 1.00 1.36 H new ATOM 0 HG2 PRO A 40 -1.102 -1.805 11.826 1.00 1.79 H new ATOM 0 HG3 PRO A 40 -0.747 -0.737 13.169 1.00 1.79 H new ATOM 0 HD2 PRO A 40 -3.269 -0.885 12.122 1.00 1.76 H new ATOM 0 HD3 PRO A 40 -2.652 0.617 12.780 1.00 1.76 H new ATOM 596 N ILE A 41 -0.031 -0.360 8.104 1.00 0.93 N ATOM 597 CA ILE A 41 0.299 -1.188 6.934 1.00 1.00 C ATOM 598 C ILE A 41 1.811 -1.491 6.914 1.00 0.95 C ATOM 599 O ILE A 41 2.619 -0.681 7.387 1.00 0.90 O ATOM 600 CB ILE A 41 -0.216 -0.477 5.652 1.00 1.14 C ATOM 601 CG1 ILE A 41 -0.471 -1.464 4.495 1.00 1.98 C ATOM 602 CG2 ILE A 41 0.710 0.672 5.210 1.00 1.35 C ATOM 603 CD1 ILE A 41 -1.156 -0.817 3.280 1.00 2.49 C ATOM 0 H ILE A 41 0.639 0.395 8.249 1.00 0.93 H new ATOM 0 HA ILE A 41 -0.200 -2.156 6.984 1.00 1.00 H new ATOM 0 HB ILE A 41 -1.177 -0.036 5.918 1.00 1.14 H new ATOM 0 HG12 ILE A 41 0.479 -1.896 4.180 1.00 1.98 H new ATOM 0 HG13 ILE A 41 -1.090 -2.285 4.857 1.00 1.98 H new ATOM 0 HG21 ILE A 41 0.308 1.138 4.310 1.00 1.35 H new ATOM 0 HG22 ILE A 41 0.774 1.414 6.005 1.00 1.35 H new ATOM 0 HG23 ILE A 41 1.705 0.278 5.001 1.00 1.35 H new ATOM 0 HD11 ILE A 41 -1.305 -1.568 2.504 1.00 2.49 H new ATOM 0 HD12 ILE A 41 -2.121 -0.409 3.581 1.00 2.49 H new ATOM 0 HD13 ILE A 41 -0.528 -0.015 2.893 1.00 2.49 H new ATOM 615 N SER A 42 2.218 -2.642 6.379 1.00 1.12 N ATOM 616 CA SER A 42 3.623 -2.970 6.081 1.00 1.07 C ATOM 617 C SER A 42 3.910 -2.732 4.594 1.00 1.11 C ATOM 618 O SER A 42 3.091 -3.028 3.726 1.00 1.76 O ATOM 619 CB SER A 42 3.977 -4.390 6.542 1.00 1.67 C ATOM 620 OG SER A 42 3.870 -4.505 7.959 1.00 2.63 O ATOM 0 H SER A 42 1.571 -3.392 6.133 1.00 1.12 H new ATOM 0 HA SER A 42 4.274 -2.305 6.649 1.00 1.07 H new ATOM 0 HB2 SER A 42 3.312 -5.109 6.063 1.00 1.67 H new ATOM 0 HB3 SER A 42 4.991 -4.636 6.228 1.00 1.67 H new ATOM 0 HG SER A 42 4.098 -5.418 8.231 1.00 2.63 H new ATOM 626 N GLU A 43 5.058 -2.127 4.275 1.00 0.92 N ATOM 627 CA GLU A 43 5.230 -1.379 3.018 1.00 1.33 C ATOM 628 C GLU A 43 5.404 -2.241 1.755 1.00 1.11 C ATOM 629 O GLU A 43 5.454 -1.708 0.647 1.00 1.46 O ATOM 630 CB GLU A 43 6.353 -0.344 3.178 1.00 1.97 C ATOM 631 CG GLU A 43 7.727 -0.977 3.396 1.00 2.11 C ATOM 632 CD GLU A 43 8.812 0.090 3.529 1.00 3.17 C ATOM 633 OE1 GLU A 43 9.060 0.840 2.558 1.00 4.54 O ATOM 634 OE2 GLU A 43 9.412 0.218 4.623 1.00 3.54 O ATOM 0 H GLU A 43 5.887 -2.139 4.870 1.00 0.92 H new ATOM 0 HA GLU A 43 4.284 -0.867 2.840 1.00 1.33 H new ATOM 0 HB2 GLU A 43 6.387 0.286 2.289 1.00 1.97 H new ATOM 0 HB3 GLU A 43 6.122 0.307 4.021 1.00 1.97 H new ATOM 0 HG2 GLU A 43 7.708 -1.594 4.295 1.00 2.11 H new ATOM 0 HG3 GLU A 43 7.963 -1.637 2.561 1.00 2.11 H new ATOM 641 N ASN A 44 5.461 -3.566 1.903 1.00 0.85 N ATOM 642 CA ASN A 44 5.390 -4.518 0.798 1.00 0.99 C ATOM 643 C ASN A 44 3.988 -4.595 0.148 1.00 1.28 C ATOM 644 O ASN A 44 3.891 -5.084 -0.978 1.00 2.61 O ATOM 645 CB ASN A 44 5.891 -5.890 1.293 1.00 1.11 C ATOM 646 CG ASN A 44 4.945 -6.607 2.212 1.00 1.76 C ATOM 647 OD1 ASN A 44 4.057 -7.336 1.797 1.00 2.87 O ATOM 648 ND2 ASN A 44 5.160 -6.464 3.489 1.00 2.44 N ATOM 0 H ASN A 44 5.560 -4.014 2.814 1.00 0.85 H new ATOM 0 HA ASN A 44 6.040 -4.167 -0.004 1.00 0.99 H new ATOM 0 HB2 ASN A 44 6.087 -6.524 0.428 1.00 1.11 H new ATOM 0 HB3 ASN A 44 6.841 -5.751 1.808 1.00 1.11 H new ATOM 0 HD21 ASN A 44 4.582 -6.966 4.163 1.00 2.44 H new ATOM 0 HD22 ASN A 44 5.907 -5.850 3.815 1.00 2.44 H new ATOM 655 N GLY A 45 2.931 -4.122 0.826 1.00 0.91 N ATOM 656 CA GLY A 45 1.520 -4.261 0.434 1.00 1.07 C ATOM 657 C GLY A 45 1.196 -3.996 -1.042 1.00 1.02 C ATOM 658 O GLY A 45 0.882 -4.945 -1.761 1.00 1.61 O ATOM 0 H GLY A 45 3.041 -3.610 1.701 1.00 0.91 H new ATOM 0 HA2 GLY A 45 1.195 -5.272 0.680 1.00 1.07 H new ATOM 0 HA3 GLY A 45 0.927 -3.578 1.043 1.00 1.07 H new ATOM 662 N TRP A 46 1.339 -2.739 -1.485 1.00 0.90 N ATOM 663 CA TRP A 46 0.856 -2.205 -2.775 1.00 0.77 C ATOM 664 C TRP A 46 -0.681 -2.218 -2.940 1.00 0.67 C ATOM 665 O TRP A 46 -1.369 -3.151 -2.523 1.00 0.79 O ATOM 666 CB TRP A 46 1.565 -2.885 -3.963 1.00 0.85 C ATOM 667 CG TRP A 46 1.325 -2.248 -5.296 1.00 0.92 C ATOM 668 CD1 TRP A 46 1.969 -1.164 -5.784 1.00 1.15 C ATOM 669 CD2 TRP A 46 0.337 -2.612 -6.309 1.00 0.91 C ATOM 670 NE1 TRP A 46 1.454 -0.839 -7.023 1.00 1.22 N ATOM 671 CE2 TRP A 46 0.427 -1.682 -7.386 1.00 1.08 C ATOM 672 CE3 TRP A 46 -0.644 -3.620 -6.415 1.00 0.95 C ATOM 673 CZ2 TRP A 46 -0.416 -1.749 -8.506 1.00 1.18 C ATOM 674 CZ3 TRP A 46 -1.472 -3.720 -7.549 1.00 1.14 C ATOM 675 CH2 TRP A 46 -1.360 -2.785 -8.594 1.00 1.20 C ATOM 0 H TRP A 46 1.817 -2.029 -0.930 1.00 0.90 H new ATOM 0 HA TRP A 46 1.126 -1.149 -2.770 1.00 0.77 H new ATOM 0 HB2 TRP A 46 2.638 -2.893 -3.769 1.00 0.85 H new ATOM 0 HB3 TRP A 46 1.242 -3.925 -4.011 1.00 0.85 H new ATOM 0 HD1 TRP A 46 2.764 -0.634 -5.282 1.00 1.15 H new ATOM 0 HE1 TRP A 46 1.793 -0.069 -7.599 1.00 1.22 H new ATOM 0 HE3 TRP A 46 -0.762 -4.330 -5.610 1.00 0.95 H new ATOM 0 HZ2 TRP A 46 -0.340 -1.012 -9.292 1.00 1.18 H new ATOM 0 HZ3 TRP A 46 -2.196 -4.518 -7.617 1.00 1.14 H new ATOM 0 HH2 TRP A 46 -1.998 -2.864 -9.462 1.00 1.20 H new ATOM 686 N CYS A 47 -1.227 -1.194 -3.606 1.00 0.64 N ATOM 687 CA CYS A 47 -2.648 -1.073 -3.941 1.00 0.62 C ATOM 688 C CYS A 47 -2.877 -0.875 -5.445 1.00 0.65 C ATOM 689 O CYS A 47 -2.073 -0.271 -6.152 1.00 1.03 O ATOM 690 CB CYS A 47 -3.236 0.099 -3.148 1.00 0.67 C ATOM 691 SG CYS A 47 -2.559 1.701 -3.653 1.00 0.63 S ATOM 0 H CYS A 47 -0.674 -0.403 -3.936 1.00 0.64 H new ATOM 0 HA CYS A 47 -3.149 -2.003 -3.673 1.00 0.62 H new ATOM 0 HB2 CYS A 47 -4.318 0.111 -3.276 1.00 0.67 H new ATOM 0 HB3 CYS A 47 -3.042 -0.053 -2.086 1.00 0.67 H new ATOM 696 N ARG A 48 -4.058 -1.271 -5.934 1.00 0.89 N ATOM 697 CA ARG A 48 -4.493 -1.016 -7.325 1.00 1.07 C ATOM 698 C ARG A 48 -4.802 0.463 -7.606 1.00 1.30 C ATOM 699 O ARG A 48 -5.073 0.833 -8.753 1.00 1.52 O ATOM 700 CB ARG A 48 -5.677 -1.938 -7.661 1.00 1.39 C ATOM 701 CG ARG A 48 -5.200 -3.386 -7.837 1.00 1.63 C ATOM 702 CD ARG A 48 -6.381 -4.338 -8.046 1.00 2.43 C ATOM 703 NE ARG A 48 -5.950 -5.627 -8.609 1.00 3.41 N ATOM 704 CZ ARG A 48 -5.296 -6.604 -8.007 1.00 4.52 C ATOM 705 NH1 ARG A 48 -4.884 -6.570 -6.774 1.00 5.30 N ATOM 706 NH2 ARG A 48 -5.012 -7.686 -8.661 1.00 5.56 N ATOM 0 H ARG A 48 -4.746 -1.780 -5.379 1.00 0.89 H new ATOM 0 HA ARG A 48 -3.660 -1.250 -7.988 1.00 1.07 H new ATOM 0 HB2 ARG A 48 -6.421 -1.888 -6.866 1.00 1.39 H new ATOM 0 HB3 ARG A 48 -6.164 -1.596 -8.574 1.00 1.39 H new ATOM 0 HG2 ARG A 48 -4.525 -3.448 -8.690 1.00 1.63 H new ATOM 0 HG3 ARG A 48 -4.633 -3.694 -6.959 1.00 1.63 H new ATOM 0 HD2 ARG A 48 -6.884 -4.507 -7.094 1.00 2.43 H new ATOM 0 HD3 ARG A 48 -7.108 -3.875 -8.713 1.00 2.43 H new ATOM 0 HE ARG A 48 -6.186 -5.786 -9.588 1.00 3.41 H new ATOM 0 HH11 ARG A 48 -5.061 -5.746 -6.200 1.00 5.30 H new ATOM 0 HH12 ARG A 48 -4.384 -7.368 -6.381 1.00 5.30 H new ATOM 0 HH21 ARG A 48 -5.293 -7.781 -9.637 1.00 5.56 H new ATOM 0 HH22 ARG A 48 -4.507 -8.443 -8.200 1.00 5.56 H new ATOM 720 N LEU A 49 -4.704 1.314 -6.583 1.00 1.51 N ATOM 721 CA LEU A 49 -4.852 2.768 -6.652 1.00 1.89 C ATOM 722 C LEU A 49 -3.533 3.488 -7.014 1.00 1.85 C ATOM 723 O LEU A 49 -3.553 4.703 -7.210 1.00 2.53 O ATOM 724 CB LEU A 49 -5.462 3.270 -5.325 1.00 3.11 C ATOM 725 CG LEU A 49 -6.823 2.636 -4.956 1.00 4.86 C ATOM 726 CD1 LEU A 49 -7.272 3.100 -3.573 1.00 5.67 C ATOM 727 CD2 LEU A 49 -7.922 2.998 -5.956 1.00 6.12 C ATOM 0 H LEU A 49 -4.509 0.990 -5.636 1.00 1.51 H new ATOM 0 HA LEU A 49 -5.531 3.014 -7.468 1.00 1.89 H new ATOM 0 HB2 LEU A 49 -4.755 3.073 -4.519 1.00 3.11 H new ATOM 0 HB3 LEU A 49 -5.585 4.351 -5.384 1.00 3.11 H new ATOM 0 HG LEU A 49 -6.673 1.557 -4.971 1.00 4.86 H new ATOM 0 HD11 LEU A 49 -8.232 2.644 -3.330 1.00 5.67 H new ATOM 0 HD12 LEU A 49 -6.531 2.803 -2.831 1.00 5.67 H new ATOM 0 HD13 LEU A 49 -7.375 4.185 -3.569 1.00 5.67 H new ATOM 0 HD21 LEU A 49 -8.858 2.529 -5.653 1.00 6.12 H new ATOM 0 HD22 LEU A 49 -8.050 4.080 -5.980 1.00 6.12 H new ATOM 0 HD23 LEU A 49 -7.643 2.643 -6.948 1.00 6.12 H new ATOM 739 N TYR A 50 -2.418 2.759 -7.175 1.00 2.86 N ATOM 740 CA TYR A 50 -1.104 3.272 -7.604 1.00 3.95 C ATOM 741 C TYR A 50 -1.167 4.203 -8.834 1.00 3.82 C ATOM 742 O TYR A 50 -2.040 4.057 -9.702 1.00 4.43 O ATOM 743 CB TYR A 50 -0.180 2.075 -7.880 1.00 5.70 C ATOM 744 CG TYR A 50 1.305 2.329 -7.694 1.00 7.13 C ATOM 745 CD1 TYR A 50 1.849 2.282 -6.398 1.00 7.89 C ATOM 746 CD2 TYR A 50 2.156 2.513 -8.802 1.00 8.45 C ATOM 747 CE1 TYR A 50 3.239 2.394 -6.212 1.00 9.60 C ATOM 748 CE2 TYR A 50 3.550 2.636 -8.613 1.00 10.18 C ATOM 749 CZ TYR A 50 4.099 2.557 -7.314 1.00 10.65 C ATOM 750 OH TYR A 50 5.438 2.652 -7.108 1.00 12.50 O ATOM 0 H TYR A 50 -2.405 1.754 -7.003 1.00 2.86 H new ATOM 0 HA TYR A 50 -0.714 3.890 -6.795 1.00 3.95 H new ATOM 0 HB2 TYR A 50 -0.474 1.255 -7.225 1.00 5.70 H new ATOM 0 HB3 TYR A 50 -0.347 1.740 -8.904 1.00 5.70 H new ATOM 0 HD1 TYR A 50 1.199 2.160 -5.544 1.00 7.89 H new ATOM 0 HD2 TYR A 50 1.741 2.560 -9.798 1.00 8.45 H new ATOM 0 HE1 TYR A 50 3.650 2.355 -5.214 1.00 9.60 H new ATOM 0 HE2 TYR A 50 4.198 2.791 -9.463 1.00 10.18 H new ATOM 0 HH TYR A 50 5.894 2.760 -7.968 1.00 12.50 H new ATOM 760 N ALA A 51 -0.236 5.158 -8.910 1.00 3.58 N ATOM 761 CA ALA A 51 -0.312 6.334 -9.779 1.00 3.78 C ATOM 762 C ALA A 51 0.894 6.478 -10.734 1.00 4.16 C ATOM 763 O ALA A 51 1.891 5.760 -10.640 1.00 4.36 O ATOM 764 CB ALA A 51 -0.486 7.555 -8.864 1.00 3.54 C ATOM 0 H ALA A 51 0.617 5.133 -8.351 1.00 3.58 H new ATOM 0 HA ALA A 51 -1.162 6.233 -10.454 1.00 3.78 H new ATOM 0 HB1 ALA A 51 -0.548 8.458 -9.471 1.00 3.54 H new ATOM 0 HB2 ALA A 51 -1.401 7.446 -8.282 1.00 3.54 H new ATOM 0 HB3 ALA A 51 0.367 7.629 -8.189 1.00 3.54 H new ATOM 770 N GLY A 52 0.806 7.420 -11.674 1.00 4.59 N ATOM 771 CA GLY A 52 1.821 7.733 -12.685 1.00 5.12 C ATOM 772 C GLY A 52 3.056 8.508 -12.205 1.00 4.63 C ATOM 773 O GLY A 52 3.955 8.778 -13.007 1.00 5.42 O ATOM 0 H GLY A 52 -0.017 8.017 -11.756 1.00 4.59 H new ATOM 0 HA2 GLY A 52 2.158 6.797 -13.130 1.00 5.12 H new ATOM 0 HA3 GLY A 52 1.345 8.309 -13.478 1.00 5.12 H new ATOM 777 N LYS A 53 3.120 8.843 -10.912 1.00 3.97 N ATOM 778 CA LYS A 53 4.215 9.534 -10.227 1.00 3.76 C ATOM 779 C LYS A 53 5.565 8.907 -10.566 1.00 4.21 C ATOM 780 O LYS A 53 5.753 7.688 -10.486 1.00 4.71 O ATOM 781 CB LYS A 53 4.019 9.512 -8.696 1.00 3.92 C ATOM 782 CG LYS A 53 3.238 10.699 -8.110 1.00 4.86 C ATOM 783 CD LYS A 53 1.784 10.802 -8.587 1.00 5.64 C ATOM 784 CE LYS A 53 0.962 11.754 -7.708 1.00 7.22 C ATOM 785 NZ LYS A 53 1.425 13.156 -7.788 1.00 8.26 N ATOM 0 H LYS A 53 2.355 8.623 -10.274 1.00 3.97 H new ATOM 0 HA LYS A 53 4.204 10.567 -10.575 1.00 3.76 H new ATOM 0 HB2 LYS A 53 3.501 8.591 -8.427 1.00 3.92 H new ATOM 0 HB3 LYS A 53 5.000 9.476 -8.222 1.00 3.92 H new ATOM 0 HG2 LYS A 53 3.246 10.621 -7.023 1.00 4.86 H new ATOM 0 HG3 LYS A 53 3.758 11.622 -8.367 1.00 4.86 H new ATOM 0 HD2 LYS A 53 1.764 11.152 -9.619 1.00 5.64 H new ATOM 0 HD3 LYS A 53 1.327 9.812 -8.577 1.00 5.64 H new ATOM 0 HE2 LYS A 53 -0.085 11.705 -8.008 1.00 7.22 H new ATOM 0 HE3 LYS A 53 1.013 11.419 -6.672 1.00 7.22 H new ATOM 0 HZ1 LYS A 53 0.834 13.752 -7.175 1.00 8.26 H new ATOM 0 HZ2 LYS A 53 2.415 13.213 -7.476 1.00 8.26 H new ATOM 0 HZ3 LYS A 53 1.352 13.490 -8.770 1.00 8.26 H new ATOM 799 N ALA A 54 6.463 9.791 -10.968 1.00 4.92 N ATOM 800 CA ALA A 54 7.889 9.572 -11.244 1.00 6.27 C ATOM 801 C ALA A 54 8.720 10.847 -11.041 1.00 7.27 C ATOM 802 O ALA A 54 8.228 11.951 -11.366 1.00 7.87 O ATOM 803 CB ALA A 54 8.052 9.026 -12.669 1.00 7.00 C ATOM 0 H ALA A 54 6.200 10.764 -11.125 1.00 4.92 H new ATOM 0 HA ALA A 54 8.268 8.840 -10.530 1.00 6.27 H new ATOM 0 HB1 ALA A 54 9.109 8.862 -12.877 1.00 7.00 H new ATOM 0 HB2 ALA A 54 7.514 8.083 -12.761 1.00 7.00 H new ATOM 0 HB3 ALA A 54 7.649 9.745 -13.382 1.00 7.00 H new TER 809 ALA A 54 HETATM 810 FE1 SF4 A 101 -1.025 3.154 0.104 1.00 0.62 FE HETATM 811 FE2 SF4 A 101 0.668 3.709 -1.550 1.00 0.76 FE HETATM 812 FE3 SF4 A 101 0.551 1.410 -0.559 1.00 0.56 FE HETATM 813 FE4 SF4 A 101 -1.033 2.209 -2.170 1.00 0.60 FE HETATM 814 S1 SF4 A 101 1.046 1.851 -2.734 1.00 0.72 S HETATM 815 S2 SF4 A 101 -1.565 1.022 -0.331 1.00 0.53 S HETATM 816 S3 SF4 A 101 -1.374 4.392 -1.761 1.00 0.73 S HETATM 817 S4 SF4 A 101 1.078 3.258 0.626 1.00 0.78 S