USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 286 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 NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -120:sc= 0.0768 (180deg=0) USER MOD Single : A 2 SER OG : rot 44:sc= 0.732 USER MOD Single : A 3 SER OG : rot 34:sc= 1.18 USER MOD Single : A 5 SER OG : rot 180:sc= -0.0436 USER MOD Single : A 6 SER OG : rot 180:sc= -0.0922 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= -0.0128 USER MOD Single : A 14 ASN : amide:sc= -0.112 K(o=-0.11,f=-1.2!) USER MOD Single : A 18 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0267) USER MOD Single : A 23 LYS NZ :NH3+ -117:sc= -3.18! (180deg=-6.99!) USER MOD Single : A 24 SER OG : rot 180:sc= -0.0289 USER MOD Single : A 25 GLN : amide:sc= -0.591 K(o=-0.59,f=-1.9) USER MOD Single : A 29 HIS : no HD1:sc= -0.308 K(o=-0.31,f=-5.1!) USER MOD Single : A 34 THR OG1 : rot -36:sc= 1.14 USER MOD Single : A 37 SER OG : rot 180:sc= -0.35 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.530 -7.696 -3.565 1.00 0.00 N ATOM 2 CA GLY A 1 -14.372 -8.532 -3.822 1.00 0.00 C ATOM 3 C GLY A 1 -13.990 -9.378 -2.623 1.00 0.00 C ATOM 4 O GLY A 1 -14.659 -9.341 -1.590 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.288 -7.938 -4.235 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.863 -7.854 -2.593 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.269 -6.696 -3.683 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.579 -9.183 -4.671 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.528 -7.902 -4.102 1.00 0.00 H new ATOM 8 N SER A 2 -12.912 -10.144 -2.760 1.00 0.00 N ATOM 9 CA SER A 2 -12.446 -11.007 -1.681 1.00 0.00 C ATOM 10 C SER A 2 -11.646 -10.211 -0.655 1.00 0.00 C ATOM 11 O SER A 2 -10.420 -10.128 -0.736 1.00 0.00 O ATOM 12 CB SER A 2 -11.589 -12.143 -2.243 1.00 0.00 C ATOM 13 OG SER A 2 -10.477 -11.636 -2.961 1.00 0.00 O ATOM 0 H SER A 2 -12.345 -10.184 -3.607 1.00 0.00 H new ATOM 0 HA SER A 2 -13.319 -11.431 -1.185 1.00 0.00 H new ATOM 0 HB2 SER A 2 -11.241 -12.778 -1.428 1.00 0.00 H new ATOM 0 HB3 SER A 2 -12.194 -12.769 -2.898 1.00 0.00 H new ATOM 0 HG SER A 2 -10.071 -10.899 -2.458 1.00 0.00 H new ATOM 19 N SER A 3 -12.349 -9.625 0.309 1.00 0.00 N ATOM 20 CA SER A 3 -11.706 -8.831 1.349 1.00 0.00 C ATOM 21 C SER A 3 -12.664 -8.578 2.510 1.00 0.00 C ATOM 22 O SER A 3 -13.861 -8.841 2.409 1.00 0.00 O ATOM 23 CB SER A 3 -11.218 -7.500 0.776 1.00 0.00 C ATOM 24 OG SER A 3 -9.926 -7.632 0.208 1.00 0.00 O ATOM 0 H SER A 3 -13.364 -9.685 0.391 1.00 0.00 H new ATOM 0 HA SER A 3 -10.850 -9.393 1.723 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.918 -7.149 0.018 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.197 -6.747 1.564 1.00 0.00 H new ATOM 0 HG SER A 3 -9.835 -8.521 -0.194 1.00 0.00 H new ATOM 30 N GLY A 4 -12.126 -8.065 3.612 1.00 0.00 N ATOM 31 CA GLY A 4 -12.946 -7.784 4.776 1.00 0.00 C ATOM 32 C GLY A 4 -12.604 -6.455 5.419 1.00 0.00 C ATOM 33 O GLY A 4 -11.682 -5.765 4.983 1.00 0.00 O ATOM 0 H GLY A 4 -11.137 -7.839 3.720 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -13.996 -7.784 4.485 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.818 -8.582 5.508 1.00 0.00 H new ATOM 37 N SER A 5 -13.348 -6.094 6.460 1.00 0.00 N ATOM 38 CA SER A 5 -13.122 -4.835 7.161 1.00 0.00 C ATOM 39 C SER A 5 -13.582 -4.932 8.613 1.00 0.00 C ATOM 40 O SER A 5 -14.780 -4.962 8.894 1.00 0.00 O ATOM 41 CB SER A 5 -13.857 -3.694 6.456 1.00 0.00 C ATOM 42 OG SER A 5 -13.399 -3.539 5.124 1.00 0.00 O ATOM 0 H SER A 5 -14.112 -6.655 6.836 1.00 0.00 H new ATOM 0 HA SER A 5 -12.052 -4.629 7.150 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.929 -3.893 6.455 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.706 -2.765 7.006 1.00 0.00 H new ATOM 0 HG SER A 5 -13.885 -2.805 4.694 1.00 0.00 H new ATOM 48 N SER A 6 -12.622 -4.981 9.530 1.00 0.00 N ATOM 49 CA SER A 6 -12.928 -5.078 10.952 1.00 0.00 C ATOM 50 C SER A 6 -13.913 -3.992 11.372 1.00 0.00 C ATOM 51 O SER A 6 -14.909 -4.265 12.040 1.00 0.00 O ATOM 52 CB SER A 6 -11.646 -4.967 11.780 1.00 0.00 C ATOM 53 OG SER A 6 -11.014 -3.715 11.576 1.00 0.00 O ATOM 0 H SER A 6 -11.626 -4.955 9.314 1.00 0.00 H new ATOM 0 HA SER A 6 -13.387 -6.050 11.134 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.880 -5.092 12.837 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.963 -5.771 11.508 1.00 0.00 H new ATOM 0 HG SER A 6 -10.198 -3.668 12.117 1.00 0.00 H new ATOM 59 N GLY A 7 -13.627 -2.756 10.974 1.00 0.00 N ATOM 60 CA GLY A 7 -14.496 -1.646 11.317 1.00 0.00 C ATOM 61 C GLY A 7 -14.679 -0.675 10.167 1.00 0.00 C ATOM 62 O GLY A 7 -15.101 -1.066 9.079 1.00 0.00 O ATOM 0 H GLY A 7 -12.809 -2.504 10.420 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -15.469 -2.031 11.621 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -14.081 -1.115 12.174 1.00 0.00 H new ATOM 66 N GLN A 8 -14.362 0.593 10.408 1.00 0.00 N ATOM 67 CA GLN A 8 -14.497 1.622 9.384 1.00 0.00 C ATOM 68 C GLN A 8 -13.135 2.196 9.007 1.00 0.00 C ATOM 69 O GLN A 8 -12.380 2.648 9.868 1.00 0.00 O ATOM 70 CB GLN A 8 -15.418 2.741 9.873 1.00 0.00 C ATOM 71 CG GLN A 8 -14.885 3.479 11.091 1.00 0.00 C ATOM 72 CD GLN A 8 -15.865 4.504 11.627 1.00 0.00 C ATOM 73 OE1 GLN A 8 -15.627 5.709 11.546 1.00 0.00 O ATOM 74 NE2 GLN A 8 -16.975 4.029 12.180 1.00 0.00 N ATOM 0 H GLN A 8 -14.010 0.932 11.303 1.00 0.00 H new ATOM 0 HA GLN A 8 -14.935 1.162 8.498 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -15.570 3.455 9.064 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -16.394 2.319 10.113 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -14.654 2.758 11.875 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -13.951 3.977 10.830 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -17.131 3.022 12.226 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -17.671 4.671 12.559 1.00 0.00 H new ATOM 83 N LYS A 9 -12.827 2.174 7.715 1.00 0.00 N ATOM 84 CA LYS A 9 -11.557 2.693 7.222 1.00 0.00 C ATOM 85 C LYS A 9 -11.779 3.876 6.285 1.00 0.00 C ATOM 86 O LYS A 9 -11.928 3.720 5.073 1.00 0.00 O ATOM 87 CB LYS A 9 -10.780 1.593 6.496 1.00 0.00 C ATOM 88 CG LYS A 9 -10.466 0.391 7.370 1.00 0.00 C ATOM 89 CD LYS A 9 -9.499 -0.560 6.685 1.00 0.00 C ATOM 90 CE LYS A 9 -9.719 -1.997 7.133 1.00 0.00 C ATOM 91 NZ LYS A 9 -8.506 -2.834 6.927 1.00 0.00 N ATOM 0 H LYS A 9 -13.440 1.802 6.990 1.00 0.00 H new ATOM 0 HA LYS A 9 -10.976 3.035 8.079 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.356 1.263 5.632 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -9.847 2.009 6.116 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.038 0.728 8.314 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.389 -0.137 7.609 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.624 -0.492 5.604 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.475 -0.261 6.907 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.995 -2.010 8.187 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.554 -2.426 6.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.697 -3.806 7.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.257 -2.842 5.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.715 -2.440 7.475 1.00 0.00 H new ATOM 105 N PRO A 10 -11.800 5.089 6.857 1.00 0.00 N ATOM 106 CA PRO A 10 -12.001 6.323 6.090 1.00 0.00 C ATOM 107 C PRO A 10 -10.807 6.654 5.202 1.00 0.00 C ATOM 108 O PRO A 10 -10.969 7.142 4.083 1.00 0.00 O ATOM 109 CB PRO A 10 -12.175 7.390 7.174 1.00 0.00 C ATOM 110 CG PRO A 10 -11.460 6.843 8.361 1.00 0.00 C ATOM 111 CD PRO A 10 -11.629 5.351 8.296 1.00 0.00 C ATOM 0 HA PRO A 10 -12.848 6.247 5.409 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -11.751 8.345 6.862 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -13.229 7.565 7.392 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.405 7.117 8.342 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -11.876 7.243 9.286 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -10.760 4.830 8.699 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -12.494 5.019 8.870 1.00 0.00 H new ATOM 119 N TYR A 11 -9.608 6.387 5.707 1.00 0.00 N ATOM 120 CA TYR A 11 -8.386 6.659 4.960 1.00 0.00 C ATOM 121 C TYR A 11 -8.186 5.632 3.849 1.00 0.00 C ATOM 122 O TYR A 11 -7.721 4.519 4.093 1.00 0.00 O ATOM 123 CB TYR A 11 -7.177 6.653 5.898 1.00 0.00 C ATOM 124 CG TYR A 11 -7.375 7.485 7.145 1.00 0.00 C ATOM 125 CD1 TYR A 11 -8.026 6.963 8.256 1.00 0.00 C ATOM 126 CD2 TYR A 11 -6.912 8.793 7.211 1.00 0.00 C ATOM 127 CE1 TYR A 11 -8.209 7.720 9.397 1.00 0.00 C ATOM 128 CE2 TYR A 11 -7.089 9.557 8.349 1.00 0.00 C ATOM 129 CZ TYR A 11 -7.739 9.016 9.439 1.00 0.00 C ATOM 130 OH TYR A 11 -7.919 9.774 10.573 1.00 0.00 O ATOM 0 H TYR A 11 -9.456 5.982 6.631 1.00 0.00 H new ATOM 0 HA TYR A 11 -8.481 7.645 4.506 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -6.958 5.625 6.188 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.306 7.025 5.358 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -8.395 5.948 8.227 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.405 9.220 6.358 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.718 7.299 10.252 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.721 10.572 8.385 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.528 10.663 10.438 1.00 0.00 H new ATOM 140 N VAL A 12 -8.541 6.016 2.627 1.00 0.00 N ATOM 141 CA VAL A 12 -8.400 5.131 1.477 1.00 0.00 C ATOM 142 C VAL A 12 -7.330 5.642 0.518 1.00 0.00 C ATOM 143 O VAL A 12 -7.309 6.821 0.165 1.00 0.00 O ATOM 144 CB VAL A 12 -9.730 4.986 0.714 1.00 0.00 C ATOM 145 CG1 VAL A 12 -9.552 4.094 -0.506 1.00 0.00 C ATOM 146 CG2 VAL A 12 -10.814 4.439 1.631 1.00 0.00 C ATOM 0 H VAL A 12 -8.928 6.934 2.408 1.00 0.00 H new ATOM 0 HA VAL A 12 -8.103 4.156 1.863 1.00 0.00 H new ATOM 0 HB VAL A 12 -10.041 5.973 0.371 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -10.502 4.003 -1.032 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -8.809 4.532 -1.172 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -9.217 3.106 -0.189 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -11.747 4.343 1.075 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -10.513 3.461 2.007 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -10.960 5.121 2.469 1.00 0.00 H new ATOM 156 N CYS A 13 -6.443 4.746 0.100 1.00 0.00 N ATOM 157 CA CYS A 13 -5.369 5.104 -0.819 1.00 0.00 C ATOM 158 C CYS A 13 -5.922 5.433 -2.202 1.00 0.00 C ATOM 159 O CYS A 13 -6.869 4.801 -2.669 1.00 0.00 O ATOM 160 CB CYS A 13 -4.355 3.963 -0.921 1.00 0.00 C ATOM 161 SG CYS A 13 -2.698 4.487 -1.467 1.00 0.00 S ATOM 0 H CYS A 13 -6.446 3.766 0.383 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.870 5.990 -0.427 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.269 3.480 0.052 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.735 3.215 -1.616 1.00 0.00 H new ATOM 166 N ASN A 14 -5.324 6.426 -2.852 1.00 0.00 N ATOM 167 CA ASN A 14 -5.758 6.839 -4.182 1.00 0.00 C ATOM 168 C ASN A 14 -4.874 6.217 -5.260 1.00 0.00 C ATOM 169 O ASN A 14 -5.145 6.354 -6.452 1.00 0.00 O ATOM 170 CB ASN A 14 -5.728 8.364 -4.300 1.00 0.00 C ATOM 171 CG ASN A 14 -6.809 8.894 -5.223 1.00 0.00 C ATOM 172 OD1 ASN A 14 -7.917 8.359 -5.271 1.00 0.00 O ATOM 173 ND2 ASN A 14 -6.490 9.950 -5.962 1.00 0.00 N ATOM 0 H ASN A 14 -4.538 6.959 -2.480 1.00 0.00 H new ATOM 0 HA ASN A 14 -6.780 6.490 -4.329 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -5.851 8.805 -3.311 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -4.752 8.678 -4.670 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.176 10.350 -6.602 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -5.559 10.361 -5.889 1.00 0.00 H new ATOM 180 N GLU A 15 -3.818 5.535 -4.830 1.00 0.00 N ATOM 181 CA GLU A 15 -2.894 4.893 -5.758 1.00 0.00 C ATOM 182 C GLU A 15 -3.360 3.480 -6.099 1.00 0.00 C ATOM 183 O GLU A 15 -3.375 3.083 -7.264 1.00 0.00 O ATOM 184 CB GLU A 15 -1.486 4.848 -5.163 1.00 0.00 C ATOM 185 CG GLU A 15 -0.730 6.160 -5.287 1.00 0.00 C ATOM 186 CD GLU A 15 -1.561 7.355 -4.860 1.00 0.00 C ATOM 187 OE1 GLU A 15 -2.189 7.286 -3.782 1.00 0.00 O ATOM 188 OE2 GLU A 15 -1.583 8.358 -5.603 1.00 0.00 O ATOM 0 H GLU A 15 -3.581 5.413 -3.846 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.873 5.482 -6.675 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.554 4.576 -4.110 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.916 4.062 -5.659 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.173 6.114 -4.678 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.411 6.295 -6.320 1.00 0.00 H new ATOM 195 N CYS A 16 -3.738 2.725 -5.073 1.00 0.00 N ATOM 196 CA CYS A 16 -4.203 1.356 -5.260 1.00 0.00 C ATOM 197 C CYS A 16 -5.642 1.199 -4.777 1.00 0.00 C ATOM 198 O CYS A 16 -6.439 0.487 -5.386 1.00 0.00 O ATOM 199 CB CYS A 16 -3.293 0.379 -4.513 1.00 0.00 C ATOM 200 SG CYS A 16 -3.146 0.716 -2.729 1.00 0.00 S ATOM 0 H CYS A 16 -3.731 3.039 -4.102 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.170 1.130 -6.326 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.674 -0.633 -4.651 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.300 0.410 -4.961 1.00 0.00 H new ATOM 205 N GLY A 17 -5.967 1.871 -3.676 1.00 0.00 N ATOM 206 CA GLY A 17 -7.309 1.793 -3.129 1.00 0.00 C ATOM 207 C GLY A 17 -7.353 1.063 -1.801 1.00 0.00 C ATOM 208 O GLY A 17 -8.399 0.556 -1.396 1.00 0.00 O ATOM 0 H GLY A 17 -5.325 2.467 -3.154 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.704 2.801 -2.999 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.959 1.285 -3.841 1.00 0.00 H new ATOM 212 N LYS A 18 -6.213 1.009 -1.120 1.00 0.00 N ATOM 213 CA LYS A 18 -6.123 0.336 0.170 1.00 0.00 C ATOM 214 C LYS A 18 -6.651 1.229 1.288 1.00 0.00 C ATOM 215 O LYS A 18 -6.222 2.373 1.436 1.00 0.00 O ATOM 216 CB LYS A 18 -4.674 -0.061 0.462 1.00 0.00 C ATOM 217 CG LYS A 18 -4.546 -1.318 1.305 1.00 0.00 C ATOM 218 CD LYS A 18 -3.132 -1.873 1.267 1.00 0.00 C ATOM 219 CE LYS A 18 -3.016 -3.159 2.071 1.00 0.00 C ATOM 220 NZ LYS A 18 -3.140 -2.911 3.534 1.00 0.00 N ATOM 0 H LYS A 18 -5.338 1.424 -1.441 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.738 -0.563 0.126 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.150 -0.212 -0.482 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.177 0.762 0.975 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.823 -1.096 2.336 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.244 -2.073 0.943 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.842 -2.061 0.233 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.438 -1.131 1.663 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.791 -3.857 1.754 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.056 -3.632 1.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.971 -3.797 4.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.439 -2.200 3.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.096 -2.562 3.747 1.00 0.00 H new ATOM 234 N ALA A 19 -7.584 0.699 2.072 1.00 0.00 N ATOM 235 CA ALA A 19 -8.167 1.447 3.179 1.00 0.00 C ATOM 236 C ALA A 19 -7.432 1.160 4.484 1.00 0.00 C ATOM 237 O ALA A 19 -6.944 0.052 4.702 1.00 0.00 O ATOM 238 CB ALA A 19 -9.645 1.115 3.319 1.00 0.00 C ATOM 0 H ALA A 19 -7.952 -0.246 1.961 1.00 0.00 H new ATOM 0 HA ALA A 19 -8.063 2.510 2.961 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.068 1.680 4.149 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -10.166 1.378 2.398 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.762 0.048 3.510 1.00 0.00 H new ATOM 244 N PHE A 20 -7.357 2.167 5.348 1.00 0.00 N ATOM 245 CA PHE A 20 -6.679 2.023 6.631 1.00 0.00 C ATOM 246 C PHE A 20 -7.486 2.679 7.748 1.00 0.00 C ATOM 247 O PHE A 20 -7.751 3.880 7.715 1.00 0.00 O ATOM 248 CB PHE A 20 -5.281 2.641 6.566 1.00 0.00 C ATOM 249 CG PHE A 20 -4.449 2.122 5.429 1.00 0.00 C ATOM 250 CD1 PHE A 20 -4.685 2.545 4.131 1.00 0.00 C ATOM 251 CD2 PHE A 20 -3.431 1.210 5.657 1.00 0.00 C ATOM 252 CE1 PHE A 20 -3.921 2.069 3.082 1.00 0.00 C ATOM 253 CE2 PHE A 20 -2.663 0.731 4.612 1.00 0.00 C ATOM 254 CZ PHE A 20 -2.909 1.160 3.323 1.00 0.00 C ATOM 0 H PHE A 20 -7.757 3.091 5.183 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.588 0.959 6.848 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.375 3.723 6.473 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -4.762 2.446 7.504 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.475 3.255 3.936 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.235 0.869 6.663 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.115 2.407 2.075 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.871 0.022 4.804 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.312 0.786 2.505 1.00 0.00 H new ATOM 264 N GLY A 21 -7.873 1.880 8.738 1.00 0.00 N ATOM 265 CA GLY A 21 -8.646 2.400 9.851 1.00 0.00 C ATOM 266 C GLY A 21 -7.980 3.589 10.514 1.00 0.00 C ATOM 267 O GLY A 21 -8.615 4.322 11.274 1.00 0.00 O ATOM 0 H GLY A 21 -7.665 0.883 8.789 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.635 2.692 9.498 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.791 1.611 10.589 1.00 0.00 H new ATOM 271 N LEU A 22 -6.698 3.783 10.228 1.00 0.00 N ATOM 272 CA LEU A 22 -5.944 4.892 10.803 1.00 0.00 C ATOM 273 C LEU A 22 -5.361 5.779 9.709 1.00 0.00 C ATOM 274 O LEU A 22 -5.257 5.370 8.552 1.00 0.00 O ATOM 275 CB LEU A 22 -4.822 4.362 11.698 1.00 0.00 C ATOM 276 CG LEU A 22 -5.165 4.199 13.179 1.00 0.00 C ATOM 277 CD1 LEU A 22 -3.990 3.599 13.936 1.00 0.00 C ATOM 278 CD2 LEU A 22 -5.566 5.536 13.784 1.00 0.00 C ATOM 0 H LEU A 22 -6.158 3.187 9.601 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.628 5.491 11.404 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.502 3.394 11.311 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.969 5.036 11.615 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.011 3.517 13.264 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -4.252 3.490 14.988 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.750 2.621 13.519 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.125 4.255 13.844 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -5.807 5.401 14.838 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.740 6.241 13.688 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.439 5.925 13.260 1.00 0.00 H new ATOM 290 N LYS A 23 -4.980 6.997 10.082 1.00 0.00 N ATOM 291 CA LYS A 23 -4.404 7.942 9.133 1.00 0.00 C ATOM 292 C LYS A 23 -2.954 7.585 8.821 1.00 0.00 C ATOM 293 O LYS A 23 -2.627 7.204 7.697 1.00 0.00 O ATOM 294 CB LYS A 23 -4.480 9.366 9.691 1.00 0.00 C ATOM 295 CG LYS A 23 -4.148 10.438 8.668 1.00 0.00 C ATOM 296 CD LYS A 23 -4.299 11.832 9.253 1.00 0.00 C ATOM 297 CE LYS A 23 -3.644 12.882 8.368 1.00 0.00 C ATOM 298 NZ LYS A 23 -2.158 12.827 8.450 1.00 0.00 N ATOM 0 H LYS A 23 -5.060 7.352 11.035 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.980 7.888 8.209 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.484 9.543 10.078 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.794 9.454 10.533 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.127 10.300 8.313 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.803 10.332 7.803 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.357 12.065 9.373 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.851 11.861 10.246 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.957 12.732 7.335 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.988 13.873 8.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.799 13.720 8.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.873 12.038 9.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.763 12.684 7.499 1.00 0.00 H new ATOM 312 N SER A 24 -2.090 7.707 9.823 1.00 0.00 N ATOM 313 CA SER A 24 -0.675 7.399 9.654 1.00 0.00 C ATOM 314 C SER A 24 -0.491 6.075 8.919 1.00 0.00 C ATOM 315 O SER A 24 0.420 5.926 8.105 1.00 0.00 O ATOM 316 CB SER A 24 0.022 7.341 11.015 1.00 0.00 C ATOM 317 OG SER A 24 1.267 6.670 10.922 1.00 0.00 O ATOM 0 H SER A 24 -2.345 8.017 10.761 1.00 0.00 H new ATOM 0 HA SER A 24 -0.225 8.192 9.056 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.177 8.352 11.391 1.00 0.00 H new ATOM 0 HB3 SER A 24 -0.618 6.829 11.733 1.00 0.00 H new ATOM 0 HG SER A 24 1.693 6.648 11.804 1.00 0.00 H new ATOM 323 N GLN A 25 -1.364 5.116 9.213 1.00 0.00 N ATOM 324 CA GLN A 25 -1.298 3.804 8.580 1.00 0.00 C ATOM 325 C GLN A 25 -1.244 3.934 7.062 1.00 0.00 C ATOM 326 O GLN A 25 -0.443 3.272 6.400 1.00 0.00 O ATOM 327 CB GLN A 25 -2.505 2.957 8.989 1.00 0.00 C ATOM 328 CG GLN A 25 -2.474 2.516 10.444 1.00 0.00 C ATOM 329 CD GLN A 25 -1.206 1.765 10.799 1.00 0.00 C ATOM 330 OE1 GLN A 25 -0.533 1.213 9.928 1.00 0.00 O ATOM 331 NE2 GLN A 25 -0.873 1.739 12.084 1.00 0.00 N ATOM 0 H GLN A 25 -2.124 5.223 9.885 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.386 3.311 8.916 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.416 3.528 8.810 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.552 2.074 8.351 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.565 3.391 11.087 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.337 1.881 10.646 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -1.460 2.210 12.773 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -0.030 1.248 12.383 1.00 0.00 H new ATOM 340 N LEU A 26 -2.101 4.789 6.515 1.00 0.00 N ATOM 341 CA LEU A 26 -2.151 5.006 5.073 1.00 0.00 C ATOM 342 C LEU A 26 -0.953 5.824 4.604 1.00 0.00 C ATOM 343 O LEU A 26 -0.364 5.539 3.560 1.00 0.00 O ATOM 344 CB LEU A 26 -3.450 5.716 4.689 1.00 0.00 C ATOM 345 CG LEU A 26 -3.546 6.205 3.244 1.00 0.00 C ATOM 346 CD1 LEU A 26 -3.687 5.029 2.290 1.00 0.00 C ATOM 347 CD2 LEU A 26 -4.713 7.168 3.083 1.00 0.00 C ATOM 0 H LEU A 26 -2.771 5.343 7.048 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.118 4.033 4.583 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.281 5.037 4.877 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.582 6.572 5.351 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.626 6.736 2.999 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.754 5.397 1.266 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.819 4.377 2.385 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.590 4.469 2.534 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.766 7.506 2.048 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -5.641 6.662 3.347 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -4.569 8.027 3.738 1.00 0.00 H new ATOM 359 N ILE A 27 -0.595 6.841 5.382 1.00 0.00 N ATOM 360 CA ILE A 27 0.535 7.698 5.046 1.00 0.00 C ATOM 361 C ILE A 27 1.797 6.876 4.810 1.00 0.00 C ATOM 362 O ILE A 27 2.540 7.120 3.858 1.00 0.00 O ATOM 363 CB ILE A 27 0.808 8.729 6.157 1.00 0.00 C ATOM 364 CG1 ILE A 27 -0.488 9.441 6.552 1.00 0.00 C ATOM 365 CG2 ILE A 27 1.853 9.736 5.700 1.00 0.00 C ATOM 366 CD1 ILE A 27 -0.282 10.565 7.543 1.00 0.00 C ATOM 0 H ILE A 27 -1.071 7.091 6.249 1.00 0.00 H new ATOM 0 HA ILE A 27 0.271 8.225 4.129 1.00 0.00 H new ATOM 0 HB ILE A 27 1.194 8.205 7.031 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.961 9.840 5.655 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.178 8.713 6.979 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.035 10.458 6.496 1.00 0.00 H new ATOM 0 HG22 ILE A 27 2.781 9.215 5.463 1.00 0.00 H new ATOM 0 HG23 ILE A 27 1.493 10.257 4.813 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -1.242 11.024 7.777 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.163 10.168 8.456 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.382 11.314 7.111 1.00 0.00 H new ATOM 378 N ILE A 28 2.033 5.901 5.681 1.00 0.00 N ATOM 379 CA ILE A 28 3.204 5.041 5.565 1.00 0.00 C ATOM 380 C ILE A 28 3.089 4.115 4.359 1.00 0.00 C ATOM 381 O ILE A 28 4.094 3.731 3.759 1.00 0.00 O ATOM 382 CB ILE A 28 3.406 4.191 6.834 1.00 0.00 C ATOM 383 CG1 ILE A 28 3.509 5.091 8.066 1.00 0.00 C ATOM 384 CG2 ILE A 28 4.650 3.325 6.699 1.00 0.00 C ATOM 385 CD1 ILE A 28 3.001 4.440 9.334 1.00 0.00 C ATOM 0 H ILE A 28 1.429 5.687 6.475 1.00 0.00 H new ATOM 0 HA ILE A 28 4.065 5.696 5.436 1.00 0.00 H new ATOM 0 HB ILE A 28 2.543 3.537 6.956 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.550 5.381 8.208 1.00 0.00 H new ATOM 0 HG13 ILE A 28 2.945 6.006 7.886 1.00 0.00 H new ATOM 0 HG21 ILE A 28 4.779 2.730 7.603 1.00 0.00 H new ATOM 0 HG22 ILE A 28 4.540 2.662 5.841 1.00 0.00 H new ATOM 0 HG23 ILE A 28 5.523 3.962 6.556 1.00 0.00 H new ATOM 0 HD11 ILE A 28 3.105 5.136 10.167 1.00 0.00 H new ATOM 0 HD12 ILE A 28 1.951 4.175 9.211 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.581 3.540 9.539 1.00 0.00 H new ATOM 397 N HIS A 29 1.857 3.760 4.008 1.00 0.00 N ATOM 398 CA HIS A 29 1.610 2.881 2.871 1.00 0.00 C ATOM 399 C HIS A 29 1.838 3.617 1.554 1.00 0.00 C ATOM 400 O HIS A 29 2.566 3.140 0.684 1.00 0.00 O ATOM 401 CB HIS A 29 0.183 2.334 2.922 1.00 0.00 C ATOM 402 CG HIS A 29 -0.254 1.678 1.649 1.00 0.00 C ATOM 403 ND1 HIS A 29 0.079 0.381 1.318 1.00 0.00 N ATOM 404 CD2 HIS A 29 -1.002 2.146 0.623 1.00 0.00 C ATOM 405 CE1 HIS A 29 -0.445 0.081 0.143 1.00 0.00 C ATOM 406 NE2 HIS A 29 -1.106 1.135 -0.300 1.00 0.00 N ATOM 0 H HIS A 29 1.015 4.067 4.494 1.00 0.00 H new ATOM 0 HA HIS A 29 2.312 2.049 2.928 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.108 1.613 3.736 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.502 3.150 3.154 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.436 3.132 0.545 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -0.349 -0.865 -0.368 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -1.612 1.189 -1.184 1.00 0.00 H new ATOM 414 N GLU A 30 1.210 4.781 1.416 1.00 0.00 N ATOM 415 CA GLU A 30 1.344 5.581 0.205 1.00 0.00 C ATOM 416 C GLU A 30 2.813 5.773 -0.161 1.00 0.00 C ATOM 417 O GLU A 30 3.141 6.128 -1.293 1.00 0.00 O ATOM 418 CB GLU A 30 0.672 6.943 0.390 1.00 0.00 C ATOM 419 CG GLU A 30 -0.806 6.851 0.732 1.00 0.00 C ATOM 420 CD GLU A 30 -1.381 8.173 1.200 1.00 0.00 C ATOM 421 OE1 GLU A 30 -1.851 8.952 0.344 1.00 0.00 O ATOM 422 OE2 GLU A 30 -1.360 8.430 2.422 1.00 0.00 O ATOM 0 H GLU A 30 0.604 5.190 2.127 1.00 0.00 H new ATOM 0 HA GLU A 30 0.851 5.048 -0.608 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.186 7.488 1.182 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.789 7.524 -0.525 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.357 6.510 -0.144 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.949 6.101 1.510 1.00 0.00 H new ATOM 429 N ARG A 31 3.694 5.536 0.807 1.00 0.00 N ATOM 430 CA ARG A 31 5.127 5.684 0.588 1.00 0.00 C ATOM 431 C ARG A 31 5.606 4.758 -0.526 1.00 0.00 C ATOM 432 O ARG A 31 6.584 5.052 -1.214 1.00 0.00 O ATOM 433 CB ARG A 31 5.895 5.387 1.877 1.00 0.00 C ATOM 434 CG ARG A 31 5.616 6.379 2.995 1.00 0.00 C ATOM 435 CD ARG A 31 6.378 6.022 4.261 1.00 0.00 C ATOM 436 NE ARG A 31 7.824 6.113 4.073 1.00 0.00 N ATOM 437 CZ ARG A 31 8.687 6.253 5.073 1.00 0.00 C ATOM 438 NH1 ARG A 31 8.253 6.318 6.324 1.00 0.00 N ATOM 439 NH2 ARG A 31 9.988 6.329 4.823 1.00 0.00 N ATOM 0 H ARG A 31 3.440 5.241 1.750 1.00 0.00 H new ATOM 0 HA ARG A 31 5.318 6.714 0.288 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.639 4.385 2.220 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.963 5.387 1.661 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.896 7.381 2.671 1.00 0.00 H new ATOM 0 HG3 ARG A 31 4.547 6.399 3.206 1.00 0.00 H new ATOM 0 HD2 ARG A 31 6.074 6.690 5.067 1.00 0.00 H new ATOM 0 HD3 ARG A 31 6.115 5.010 4.569 1.00 0.00 H new ATOM 0 HE ARG A 31 8.191 6.067 3.122 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.254 6.260 6.521 1.00 0.00 H new ATOM 0 HH12 ARG A 31 8.918 6.425 7.090 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.326 6.280 3.862 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.650 6.437 5.592 1.00 0.00 H new ATOM 453 N ILE A 32 4.910 3.639 -0.698 1.00 0.00 N ATOM 454 CA ILE A 32 5.264 2.671 -1.729 1.00 0.00 C ATOM 455 C ILE A 32 5.156 3.286 -3.120 1.00 0.00 C ATOM 456 O ILE A 32 5.866 2.886 -4.044 1.00 0.00 O ATOM 457 CB ILE A 32 4.365 1.422 -1.660 1.00 0.00 C ATOM 458 CG1 ILE A 32 2.945 1.764 -2.115 1.00 0.00 C ATOM 459 CG2 ILE A 32 4.354 0.855 -0.249 1.00 0.00 C ATOM 460 CD1 ILE A 32 2.053 0.552 -2.273 1.00 0.00 C ATOM 0 H ILE A 32 4.098 3.380 -0.137 1.00 0.00 H new ATOM 0 HA ILE A 32 6.297 2.376 -1.544 1.00 0.00 H new ATOM 0 HB ILE A 32 4.768 0.664 -2.331 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.495 2.445 -1.393 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.995 2.295 -3.066 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.714 -0.027 -0.216 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.368 0.579 0.040 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.972 1.606 0.442 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.062 0.869 -2.598 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.481 -0.120 -3.017 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.973 0.032 -1.318 1.00 0.00 H new ATOM 472 N HIS A 33 4.265 4.261 -3.263 1.00 0.00 N ATOM 473 CA HIS A 33 4.066 4.934 -4.542 1.00 0.00 C ATOM 474 C HIS A 33 4.970 6.157 -4.659 1.00 0.00 C ATOM 475 O HIS A 33 5.619 6.367 -5.685 1.00 0.00 O ATOM 476 CB HIS A 33 2.603 5.349 -4.702 1.00 0.00 C ATOM 477 CG HIS A 33 1.632 4.245 -4.417 1.00 0.00 C ATOM 478 ND1 HIS A 33 1.555 3.096 -5.176 1.00 0.00 N ATOM 479 CD2 HIS A 33 0.697 4.117 -3.447 1.00 0.00 C ATOM 480 CE1 HIS A 33 0.612 2.311 -4.687 1.00 0.00 C ATOM 481 NE2 HIS A 33 0.076 2.907 -3.637 1.00 0.00 N ATOM 0 H HIS A 33 3.669 4.603 -2.509 1.00 0.00 H new ATOM 0 HA HIS A 33 4.326 4.235 -5.337 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.396 6.185 -4.034 1.00 0.00 H new ATOM 0 HB3 HIS A 33 2.445 5.707 -5.719 1.00 0.00 H new ATOM 0 HD1 HIS A 33 2.135 2.885 -5.988 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.480 4.833 -2.668 1.00 0.00 H new ATOM 0 HE1 HIS A 33 0.327 1.346 -5.079 1.00 0.00 H new ATOM 489 N THR A 34 5.007 6.963 -3.603 1.00 0.00 N ATOM 490 CA THR A 34 5.830 8.166 -3.588 1.00 0.00 C ATOM 491 C THR A 34 7.163 7.930 -4.289 1.00 0.00 C ATOM 492 O THR A 34 7.684 8.815 -4.966 1.00 0.00 O ATOM 493 CB THR A 34 6.098 8.645 -2.149 1.00 0.00 C ATOM 494 OG1 THR A 34 6.881 7.674 -1.447 1.00 0.00 O ATOM 495 CG2 THR A 34 4.792 8.884 -1.406 1.00 0.00 C ATOM 0 H THR A 34 4.476 6.804 -2.746 1.00 0.00 H new ATOM 0 HA THR A 34 5.273 8.936 -4.122 1.00 0.00 H new ATOM 0 HB THR A 34 6.647 9.586 -2.199 1.00 0.00 H new ATOM 0 HG1 THR A 34 6.618 6.774 -1.732 1.00 0.00 H new ATOM 0 HG21 THR A 34 5.007 9.222 -0.392 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.211 9.645 -1.927 1.00 0.00 H new ATOM 0 HG23 THR A 34 4.221 7.956 -1.366 1.00 0.00 H new ATOM 503 N GLY A 35 7.709 6.729 -4.123 1.00 0.00 N ATOM 504 CA GLY A 35 8.977 6.398 -4.748 1.00 0.00 C ATOM 505 C GLY A 35 8.867 5.218 -5.693 1.00 0.00 C ATOM 506 O GLY A 35 8.559 5.386 -6.872 1.00 0.00 O ATOM 0 H GLY A 35 7.296 5.980 -3.567 1.00 0.00 H new ATOM 0 HA2 GLY A 35 9.346 7.265 -5.296 1.00 0.00 H new ATOM 0 HA3 GLY A 35 9.712 6.173 -3.975 1.00 0.00 H new ATOM 510 N GLU A 36 9.121 4.021 -5.174 1.00 0.00 N ATOM 511 CA GLU A 36 9.051 2.809 -5.981 1.00 0.00 C ATOM 512 C GLU A 36 9.003 1.567 -5.096 1.00 0.00 C ATOM 513 O GLU A 36 9.586 1.541 -4.012 1.00 0.00 O ATOM 514 CB GLU A 36 10.253 2.728 -6.925 1.00 0.00 C ATOM 515 CG GLU A 36 10.318 1.434 -7.719 1.00 0.00 C ATOM 516 CD GLU A 36 9.065 1.188 -8.537 1.00 0.00 C ATOM 517 OE1 GLU A 36 8.603 2.130 -9.213 1.00 0.00 O ATOM 518 OE2 GLU A 36 8.548 0.052 -8.501 1.00 0.00 O ATOM 0 H GLU A 36 9.377 3.865 -4.199 1.00 0.00 H new ATOM 0 HA GLU A 36 8.135 2.850 -6.571 1.00 0.00 H new ATOM 0 HB2 GLU A 36 10.217 3.568 -7.618 1.00 0.00 H new ATOM 0 HB3 GLU A 36 11.169 2.834 -6.343 1.00 0.00 H new ATOM 0 HG2 GLU A 36 11.181 1.463 -8.384 1.00 0.00 H new ATOM 0 HG3 GLU A 36 10.470 0.599 -7.035 1.00 0.00 H new ATOM 525 N SER A 37 8.302 0.539 -5.565 1.00 0.00 N ATOM 526 CA SER A 37 8.173 -0.704 -4.815 1.00 0.00 C ATOM 527 C SER A 37 9.119 -1.769 -5.361 1.00 0.00 C ATOM 528 O SER A 37 9.670 -1.626 -6.452 1.00 0.00 O ATOM 529 CB SER A 37 6.731 -1.211 -4.870 1.00 0.00 C ATOM 530 OG SER A 37 5.853 -0.325 -4.197 1.00 0.00 O ATOM 0 H SER A 37 7.815 0.543 -6.461 1.00 0.00 H new ATOM 0 HA SER A 37 8.440 -0.502 -3.778 1.00 0.00 H new ATOM 0 HB2 SER A 37 6.419 -1.318 -5.909 1.00 0.00 H new ATOM 0 HB3 SER A 37 6.672 -2.200 -4.416 1.00 0.00 H new ATOM 0 HG SER A 37 4.937 -0.670 -4.248 1.00 0.00 H new ATOM 536 N GLY A 38 9.303 -2.839 -4.593 1.00 0.00 N ATOM 537 CA GLY A 38 10.183 -3.913 -5.016 1.00 0.00 C ATOM 538 C GLY A 38 9.509 -5.270 -4.960 1.00 0.00 C ATOM 539 O GLY A 38 8.705 -5.551 -4.071 1.00 0.00 O ATOM 0 H GLY A 38 8.859 -2.981 -3.686 1.00 0.00 H new ATOM 0 HA2 GLY A 38 10.523 -3.721 -6.034 1.00 0.00 H new ATOM 0 HA3 GLY A 38 11.069 -3.924 -4.381 1.00 0.00 H new ATOM 543 N PRO A 39 9.838 -6.139 -5.928 1.00 0.00 N ATOM 544 CA PRO A 39 9.269 -7.487 -6.007 1.00 0.00 C ATOM 545 C PRO A 39 9.770 -8.394 -4.888 1.00 0.00 C ATOM 546 O PRO A 39 10.852 -8.974 -4.984 1.00 0.00 O ATOM 547 CB PRO A 39 9.754 -7.997 -7.367 1.00 0.00 C ATOM 548 CG PRO A 39 10.999 -7.225 -7.639 1.00 0.00 C ATOM 549 CD PRO A 39 10.789 -5.871 -7.019 1.00 0.00 C ATOM 0 HA PRO A 39 8.184 -7.479 -5.902 1.00 0.00 H new ATOM 0 HB2 PRO A 39 9.951 -9.069 -7.341 1.00 0.00 H new ATOM 0 HB3 PRO A 39 9.007 -7.829 -8.142 1.00 0.00 H new ATOM 0 HG2 PRO A 39 11.868 -7.721 -7.208 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.180 -7.140 -8.711 1.00 0.00 H new ATOM 0 HD2 PRO A 39 11.723 -5.452 -6.644 1.00 0.00 H new ATOM 0 HD3 PRO A 39 10.385 -5.158 -7.738 1.00 0.00 H new ATOM 557 N SER A 40 8.976 -8.513 -3.829 1.00 0.00 N ATOM 558 CA SER A 40 9.341 -9.348 -2.690 1.00 0.00 C ATOM 559 C SER A 40 8.793 -10.762 -2.855 1.00 0.00 C ATOM 560 O SER A 40 9.528 -11.742 -2.737 1.00 0.00 O ATOM 561 CB SER A 40 8.816 -8.733 -1.391 1.00 0.00 C ATOM 562 OG SER A 40 9.370 -7.447 -1.175 1.00 0.00 O ATOM 0 H SER A 40 8.076 -8.042 -3.736 1.00 0.00 H new ATOM 0 HA SER A 40 10.429 -9.402 -2.644 1.00 0.00 H new ATOM 0 HB2 SER A 40 7.729 -8.662 -1.432 1.00 0.00 H new ATOM 0 HB3 SER A 40 9.061 -9.384 -0.552 1.00 0.00 H new ATOM 0 HG SER A 40 9.017 -7.075 -0.340 1.00 0.00 H new ATOM 568 N SER A 41 7.496 -10.859 -3.128 1.00 0.00 N ATOM 569 CA SER A 41 6.846 -12.152 -3.306 1.00 0.00 C ATOM 570 C SER A 41 6.012 -12.171 -4.583 1.00 0.00 C ATOM 571 O SER A 41 6.063 -13.125 -5.358 1.00 0.00 O ATOM 572 CB SER A 41 5.960 -12.471 -2.100 1.00 0.00 C ATOM 573 OG SER A 41 6.742 -12.744 -0.951 1.00 0.00 O ATOM 0 H SER A 41 6.874 -10.057 -3.231 1.00 0.00 H new ATOM 0 HA SER A 41 7.623 -12.912 -3.389 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.296 -11.630 -1.900 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.328 -13.330 -2.326 1.00 0.00 H new ATOM 0 HG SER A 41 6.153 -12.943 -0.194 1.00 0.00 H new ATOM 579 N GLY A 42 5.244 -11.106 -4.797 1.00 0.00 N ATOM 580 CA GLY A 42 4.409 -11.019 -5.980 1.00 0.00 C ATOM 581 C GLY A 42 2.952 -11.316 -5.686 1.00 0.00 C ATOM 582 O GLY A 42 2.326 -12.053 -6.445 1.00 0.00 O ATOM 0 H GLY A 42 5.186 -10.302 -4.172 1.00 0.00 H new ATOM 0 HA2 GLY A 42 4.494 -10.020 -6.408 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.775 -11.719 -6.731 1.00 0.00 H new TER 586 GLY A 42 HETATM 587 ZN ZN A 201 -1.700 2.456 -2.175 1.00 0.00 ZN