USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 0 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 ASN : amide:sc= 2.34 K(o=2.8,f=-1.4) USER MOD Set 1.2: A 45 ASN : amide:sc= 0.444 K(o=2.8,f=2) USER MOD Single : A 1 ALA N :NH3+ 143:sc= 1.44 (180deg=-0.277!) USER MOD Single : A 2 TYR OH : rot 170:sc= 1.22 USER MOD Single : A 3 LYS NZ :NH3+ 167:sc= -0.0575! (180deg=-1.63!) USER MOD Single : A 7 SER OG : rot 180:sc= 0.056 USER MOD Single : A 10 SER OG : rot 180:sc= -0.222 USER MOD Single : A 16 SER OG : rot 180:sc= 0.00824 USER MOD Single : A 21 ASN : amide:sc= 0.0862 X(o=0.086,f=-0.28) USER MOD Single : A 24 SER OG : rot 40:sc= 1.22 USER MOD Single : A 25 GLN : amide:sc= -0.351 X(o=-0.35,f=-0.82) USER MOD Single : A 28 SER OG : rot -76:sc= 0.828 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 1.25 K(o=1.3,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.104 3.382 7.541 1.00 0.00 N ATOM 2 CA ALA A 1 -2.679 3.027 7.524 1.00 0.00 C ATOM 3 C ALA A 1 -2.509 1.525 7.373 1.00 0.00 C ATOM 4 O ALA A 1 -2.095 1.095 6.304 1.00 0.00 O ATOM 5 CB ALA A 1 -1.889 3.635 8.681 1.00 0.00 C ATOM 0 H1 ALA A 1 -4.260 4.162 8.212 1.00 0.00 H new ATOM 0 H2 ALA A 1 -4.399 3.680 6.589 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.664 2.556 7.834 1.00 0.00 H new ATOM 0 HA ALA A 1 -2.230 3.486 6.643 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -0.844 3.332 8.607 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.956 4.722 8.636 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.302 3.285 9.627 1.00 0.00 H new ATOM 6 N TYR A 2 -2.840 0.718 8.394 1.00 0.00 N ATOM 7 CA TYR A 2 -2.441 -0.690 8.349 1.00 0.00 C ATOM 8 C TYR A 2 -0.925 -0.710 8.327 1.00 0.00 C ATOM 9 O TYR A 2 -0.280 0.235 8.784 1.00 0.00 O ATOM 10 CB TYR A 2 -3.119 -1.419 7.168 1.00 0.00 C ATOM 11 CG TYR A 2 -4.527 -0.952 6.839 1.00 0.00 C ATOM 12 CD1 TYR A 2 -5.542 -1.048 7.808 1.00 0.00 C ATOM 13 CD2 TYR A 2 -4.791 -0.303 5.616 1.00 0.00 C ATOM 14 CE1 TYR A 2 -6.805 -0.480 7.563 1.00 0.00 C ATOM 15 CE2 TYR A 2 -6.043 0.293 5.388 1.00 0.00 C ATOM 16 CZ TYR A 2 -7.055 0.192 6.355 1.00 0.00 C ATOM 17 OH TYR A 2 -8.263 0.791 6.164 1.00 0.00 O ATOM 0 H TYR A 2 -3.360 1.002 9.224 1.00 0.00 H new ATOM 0 HA TYR A 2 -2.778 -1.247 9.223 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -2.497 -1.297 6.281 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -3.150 -2.486 7.391 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -5.351 -1.558 8.741 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -4.029 -0.264 4.852 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -7.585 -0.561 8.306 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -6.226 0.829 4.468 1.00 0.00 H new ATOM 0 HH TYR A 2 -8.229 1.346 5.357 1.00 0.00 H new ATOM 18 N LYS A 3 -0.361 -1.749 7.736 1.00 0.00 N ATOM 19 CA LYS A 3 0.878 -1.511 7.030 1.00 0.00 C ATOM 20 C LYS A 3 0.702 -2.155 5.677 1.00 0.00 C ATOM 21 O LYS A 3 -0.371 -2.662 5.365 1.00 0.00 O ATOM 22 CB LYS A 3 2.098 -2.001 7.821 1.00 0.00 C ATOM 23 CG LYS A 3 2.137 -3.472 8.144 1.00 0.00 C ATOM 24 CD LYS A 3 3.541 -3.874 8.611 1.00 0.00 C ATOM 25 CE LYS A 3 3.591 -5.377 8.895 1.00 0.00 C ATOM 26 NZ LYS A 3 4.799 -5.761 9.650 1.00 0.00 N ATOM 0 H LYS A 3 -0.715 -2.706 7.729 1.00 0.00 H new ATOM 0 HA LYS A 3 1.086 -0.448 6.905 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.996 -1.751 7.255 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.145 -1.444 8.757 1.00 0.00 H new ATOM 0 HG2 LYS A 3 1.408 -3.701 8.921 1.00 0.00 H new ATOM 0 HG3 LYS A 3 1.858 -4.052 7.265 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.274 -3.616 7.847 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.807 -3.317 9.510 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.705 -5.668 9.458 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.564 -5.924 7.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 4.690 -6.731 10.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.629 -5.715 9.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.931 -5.109 10.449 1.00 0.00 H new ATOM 27 N ILE A 4 1.752 -2.168 4.881 1.00 0.00 N ATOM 28 CA ILE A 4 1.865 -3.197 3.881 1.00 0.00 C ATOM 29 C ILE A 4 2.363 -4.459 4.603 1.00 0.00 C ATOM 30 O ILE A 4 3.520 -4.516 5.021 1.00 0.00 O ATOM 31 CB ILE A 4 2.833 -2.732 2.795 1.00 0.00 C ATOM 32 CG1 ILE A 4 2.452 -1.423 2.087 1.00 0.00 C ATOM 33 CG2 ILE A 4 2.942 -3.833 1.758 1.00 0.00 C ATOM 34 CD1 ILE A 4 1.012 -1.349 1.573 1.00 0.00 C ATOM 0 H ILE A 4 2.518 -1.495 4.908 1.00 0.00 H new ATOM 0 HA ILE A 4 0.915 -3.411 3.391 1.00 0.00 H new ATOM 0 HB ILE A 4 3.776 -2.524 3.300 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.616 -0.595 2.777 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.128 -1.275 1.245 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.629 -3.524 0.970 1.00 0.00 H new ATOM 0 HG22 ILE A 4 3.316 -4.742 2.230 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.959 -4.026 1.327 1.00 0.00 H new ATOM 0 HD11 ILE A 4 0.847 -0.386 1.091 1.00 0.00 H new ATOM 0 HD12 ILE A 4 0.841 -2.149 0.853 1.00 0.00 H new ATOM 0 HD13 ILE A 4 0.321 -1.459 2.409 1.00 0.00 H new ATOM 35 N ALA A 5 1.516 -5.482 4.743 1.00 0.00 N ATOM 36 CA ALA A 5 1.966 -6.784 5.212 1.00 0.00 C ATOM 37 C ALA A 5 2.697 -7.547 4.107 1.00 0.00 C ATOM 38 O ALA A 5 2.571 -7.258 2.918 1.00 0.00 O ATOM 39 CB ALA A 5 0.765 -7.639 5.623 1.00 0.00 C ATOM 0 H ALA A 5 0.518 -5.429 4.537 1.00 0.00 H new ATOM 0 HA ALA A 5 2.634 -6.607 6.055 1.00 0.00 H new ATOM 0 HB1 ALA A 5 1.113 -8.611 5.972 1.00 0.00 H new ATOM 0 HB2 ALA A 5 0.220 -7.139 6.424 1.00 0.00 H new ATOM 0 HB3 ALA A 5 0.106 -7.776 4.766 1.00 0.00 H new ATOM 40 N ASP A 6 3.448 -8.562 4.541 1.00 0.00 N ATOM 41 CA ASP A 6 4.307 -9.417 3.733 1.00 0.00 C ATOM 42 C ASP A 6 3.608 -10.056 2.535 1.00 0.00 C ATOM 43 O ASP A 6 4.258 -10.384 1.545 1.00 0.00 O ATOM 44 CB ASP A 6 4.920 -10.466 4.673 1.00 0.00 C ATOM 45 CG ASP A 6 5.634 -11.588 3.932 1.00 0.00 C ATOM 46 OD1 ASP A 6 6.843 -11.416 3.670 1.00 0.00 O ATOM 47 OD2 ASP A 6 4.959 -12.611 3.691 1.00 0.00 O ATOM 0 H ASP A 6 3.471 -8.821 5.527 1.00 0.00 H new ATOM 0 HA ASP A 6 5.082 -8.802 3.276 1.00 0.00 H new ATOM 0 HB2 ASP A 6 5.625 -9.976 5.344 1.00 0.00 H new ATOM 0 HB3 ASP A 6 4.133 -10.893 5.294 1.00 0.00 H new ATOM 48 N SER A 7 2.276 -10.156 2.566 1.00 0.00 N ATOM 49 CA SER A 7 1.509 -10.553 1.395 1.00 0.00 C ATOM 50 C SER A 7 1.862 -9.721 0.147 1.00 0.00 C ATOM 51 O SER A 7 1.677 -10.187 -0.972 1.00 0.00 O ATOM 52 CB SER A 7 0.020 -10.459 1.739 1.00 0.00 C ATOM 53 OG SER A 7 -0.179 -10.969 3.047 1.00 0.00 O ATOM 0 H SER A 7 1.711 -9.966 3.394 1.00 0.00 H new ATOM 0 HA SER A 7 1.763 -11.581 1.137 1.00 0.00 H new ATOM 0 HB2 SER A 7 -0.316 -9.424 1.682 1.00 0.00 H new ATOM 0 HB3 SER A 7 -0.570 -11.026 1.019 1.00 0.00 H new ATOM 0 HG SER A 7 -1.129 -10.912 3.279 1.00 0.00 H new ATOM 54 N CYS A 8 2.352 -8.490 0.334 1.00 0.00 N ATOM 55 CA CYS A 8 2.766 -7.595 -0.738 1.00 0.00 C ATOM 56 C CYS A 8 3.824 -8.236 -1.644 1.00 0.00 C ATOM 57 O CYS A 8 4.978 -8.396 -1.250 1.00 0.00 O ATOM 58 CB CYS A 8 3.307 -6.329 -0.131 1.00 0.00 C ATOM 59 SG CYS A 8 3.735 -5.109 -1.456 1.00 0.00 S ATOM 0 H CYS A 8 2.472 -8.084 1.262 1.00 0.00 H new ATOM 0 HA CYS A 8 1.898 -7.378 -1.360 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.568 -5.898 0.544 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.192 -6.553 0.465 1.00 0.00 H new ATOM 60 N VAL A 9 3.461 -8.571 -2.885 1.00 0.00 N ATOM 61 CA VAL A 9 4.389 -9.180 -3.835 1.00 0.00 C ATOM 62 C VAL A 9 5.296 -8.135 -4.506 1.00 0.00 C ATOM 63 O VAL A 9 5.942 -8.445 -5.504 1.00 0.00 O ATOM 64 CB VAL A 9 3.638 -10.061 -4.855 1.00 0.00 C ATOM 65 CG1 VAL A 9 2.557 -10.906 -4.180 1.00 0.00 C ATOM 66 CG2 VAL A 9 2.939 -9.271 -5.962 1.00 0.00 C ATOM 0 H VAL A 9 2.521 -8.428 -3.255 1.00 0.00 H new ATOM 0 HA VAL A 9 5.055 -9.837 -3.276 1.00 0.00 H new ATOM 0 HB VAL A 9 4.421 -10.680 -5.293 1.00 0.00 H new ATOM 0 HG11 VAL A 9 2.049 -11.513 -4.929 1.00 0.00 H new ATOM 0 HG12 VAL A 9 3.016 -11.557 -3.436 1.00 0.00 H new ATOM 0 HG13 VAL A 9 1.834 -10.251 -3.693 1.00 0.00 H new ATOM 0 HG21 VAL A 9 2.434 -9.961 -6.638 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.207 -8.595 -5.520 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.677 -8.693 -6.518 1.00 0.00 H new ATOM 67 N SER A 10 5.354 -6.903 -3.983 1.00 0.00 N ATOM 68 CA SER A 10 6.114 -5.800 -4.562 1.00 0.00 C ATOM 69 C SER A 10 5.636 -5.499 -5.982 1.00 0.00 C ATOM 70 O SER A 10 6.453 -5.321 -6.886 1.00 0.00 O ATOM 71 CB SER A 10 7.615 -6.115 -4.533 1.00 0.00 C ATOM 72 OG SER A 10 7.991 -6.561 -3.248 1.00 0.00 O ATOM 0 H SER A 10 4.862 -6.645 -3.128 1.00 0.00 H new ATOM 0 HA SER A 10 5.945 -4.906 -3.961 1.00 0.00 H new ATOM 0 HB2 SER A 10 7.849 -6.879 -5.275 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.187 -5.226 -4.800 1.00 0.00 H new ATOM 0 HG SER A 10 8.950 -6.761 -3.239 1.00 0.00 H new ATOM 73 N CYS A 11 4.314 -5.473 -6.178 1.00 0.00 N ATOM 74 CA CYS A 11 3.717 -5.253 -7.490 1.00 0.00 C ATOM 75 C CYS A 11 3.660 -3.748 -7.811 1.00 0.00 C ATOM 76 O CYS A 11 4.457 -2.989 -7.267 1.00 0.00 O ATOM 77 CB CYS A 11 2.438 -6.057 -7.618 1.00 0.00 C ATOM 78 SG CYS A 11 0.903 -5.194 -7.216 1.00 0.00 S ATOM 0 H CYS A 11 3.633 -5.604 -5.430 1.00 0.00 H new ATOM 0 HA CYS A 11 4.341 -5.645 -8.293 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.366 -6.423 -8.642 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.518 -6.931 -6.972 1.00 0.00 H new ATOM 79 N GLY A 12 2.789 -3.288 -8.715 1.00 0.00 N ATOM 80 CA GLY A 12 2.627 -1.867 -9.002 1.00 0.00 C ATOM 81 C GLY A 12 1.172 -1.531 -9.307 1.00 0.00 C ATOM 82 O GLY A 12 0.897 -0.734 -10.199 1.00 0.00 O ATOM 0 H GLY A 12 2.179 -3.893 -9.265 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.968 -1.280 -8.150 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.253 -1.591 -9.851 1.00 0.00 H new ATOM 83 N ALA A 13 0.242 -2.150 -8.574 1.00 0.00 N ATOM 84 CA ALA A 13 -1.187 -1.924 -8.736 1.00 0.00 C ATOM 85 C ALA A 13 -1.660 -0.761 -7.863 1.00 0.00 C ATOM 86 O ALA A 13 -2.493 0.019 -8.308 1.00 0.00 O ATOM 87 CB ALA A 13 -1.968 -3.207 -8.435 1.00 0.00 C ATOM 0 H ALA A 13 0.468 -2.828 -7.846 1.00 0.00 H new ATOM 0 HA ALA A 13 -1.379 -1.650 -9.773 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.035 -3.022 -8.561 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.653 -3.994 -9.121 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.772 -3.520 -7.409 1.00 0.00 H new ATOM 88 N CYS A 14 -1.153 -0.656 -6.628 1.00 0.00 N ATOM 89 CA CYS A 14 -1.529 0.405 -5.698 1.00 0.00 C ATOM 90 C CYS A 14 -0.680 1.675 -5.928 1.00 0.00 C ATOM 91 O CYS A 14 -0.488 2.078 -7.076 1.00 0.00 O ATOM 92 CB CYS A 14 -1.591 -0.122 -4.280 1.00 0.00 C ATOM 93 SG CYS A 14 0.036 -0.503 -3.539 1.00 0.00 S ATOM 0 H CYS A 14 -0.468 -1.310 -6.249 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.547 0.741 -5.898 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.097 0.613 -3.655 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.202 -1.025 -4.268 1.00 0.00 H new ATOM 94 N ALA A 15 -0.198 2.354 -4.876 1.00 0.00 N ATOM 95 CA ALA A 15 0.658 3.532 -4.935 1.00 0.00 C ATOM 96 C ALA A 15 -0.021 4.743 -5.574 1.00 0.00 C ATOM 97 O ALA A 15 -0.459 5.651 -4.867 1.00 0.00 O ATOM 98 CB ALA A 15 2.010 3.184 -5.553 1.00 0.00 C ATOM 0 H ALA A 15 -0.409 2.077 -3.917 1.00 0.00 H new ATOM 0 HA ALA A 15 0.849 3.851 -3.911 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.635 4.077 -5.588 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.501 2.421 -4.949 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.861 2.805 -6.564 1.00 0.00 H new ATOM 99 N SER A 16 -0.123 4.772 -6.902 1.00 0.00 N ATOM 100 CA SER A 16 -0.839 5.818 -7.625 1.00 0.00 C ATOM 101 C SER A 16 -2.287 5.895 -7.134 1.00 0.00 C ATOM 102 O SER A 16 -2.872 6.970 -7.043 1.00 0.00 O ATOM 103 CB SER A 16 -0.790 5.505 -9.122 1.00 0.00 C ATOM 104 OG SER A 16 0.547 5.240 -9.502 1.00 0.00 O ATOM 0 H SER A 16 0.292 4.065 -7.509 1.00 0.00 H new ATOM 0 HA SER A 16 -0.369 6.785 -7.445 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.421 4.645 -9.346 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.183 6.346 -9.694 1.00 0.00 H new ATOM 0 HG SER A 16 0.581 5.038 -10.460 1.00 0.00 H new ATOM 105 N GLU A 17 -2.828 4.725 -6.802 1.00 0.00 N ATOM 106 CA GLU A 17 -4.137 4.516 -6.213 1.00 0.00 C ATOM 107 C GLU A 17 -4.380 5.333 -4.947 1.00 0.00 C ATOM 108 O GLU A 17 -5.530 5.659 -4.644 1.00 0.00 O ATOM 109 CB GLU A 17 -4.239 3.024 -5.904 1.00 0.00 C ATOM 110 CG GLU A 17 -4.400 2.249 -7.212 1.00 0.00 C ATOM 111 CD GLU A 17 -5.686 2.603 -7.957 1.00 0.00 C ATOM 112 OE1 GLU A 17 -6.710 2.801 -7.264 1.00 0.00 O ATOM 113 OE2 GLU A 17 -5.616 2.710 -9.200 1.00 0.00 O ATOM 0 H GLU A 17 -2.329 3.848 -6.948 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.898 4.851 -6.917 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.347 2.688 -5.376 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.088 2.834 -5.248 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.545 2.452 -7.857 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.392 1.180 -6.999 1.00 0.00 H new ATOM 114 N CYS A 18 -3.340 5.619 -4.161 1.00 0.00 N ATOM 115 CA CYS A 18 -3.563 6.322 -2.909 1.00 0.00 C ATOM 116 C CYS A 18 -3.964 7.771 -3.192 1.00 0.00 C ATOM 117 O CYS A 18 -3.228 8.454 -3.908 1.00 0.00 O ATOM 118 CB CYS A 18 -2.345 6.264 -2.033 1.00 0.00 C ATOM 119 SG CYS A 18 -2.671 7.215 -0.524 1.00 0.00 S ATOM 0 H CYS A 18 -2.369 5.382 -4.364 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.375 5.831 -2.373 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.107 5.230 -1.784 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.482 6.672 -2.558 1.00 0.00 H new ATOM 120 N PRO A 19 -5.084 8.274 -2.637 1.00 0.00 N ATOM 121 CA PRO A 19 -5.469 9.674 -2.724 1.00 0.00 C ATOM 122 C PRO A 19 -4.307 10.645 -2.498 1.00 0.00 C ATOM 123 O PRO A 19 -4.271 11.695 -3.137 1.00 0.00 O ATOM 124 CB PRO A 19 -6.565 9.866 -1.673 1.00 0.00 C ATOM 125 CG PRO A 19 -7.238 8.496 -1.643 1.00 0.00 C ATOM 126 CD PRO A 19 -6.056 7.548 -1.830 1.00 0.00 C ATOM 0 HA PRO A 19 -5.816 9.903 -3.732 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -6.152 10.137 -0.701 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -7.263 10.655 -1.954 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -7.757 8.318 -0.701 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -7.976 8.388 -2.438 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -5.629 7.262 -0.869 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -6.367 6.629 -2.327 1.00 0.00 H new ATOM 127 N VAL A 20 -3.377 10.311 -1.594 1.00 0.00 N ATOM 128 CA VAL A 20 -2.236 11.172 -1.280 1.00 0.00 C ATOM 129 C VAL A 20 -0.906 10.515 -1.692 1.00 0.00 C ATOM 130 O VAL A 20 0.160 10.925 -1.241 1.00 0.00 O ATOM 131 CB VAL A 20 -2.363 11.640 0.187 1.00 0.00 C ATOM 132 CG1 VAL A 20 -2.461 10.479 1.184 1.00 0.00 C ATOM 133 CG2 VAL A 20 -1.279 12.636 0.624 1.00 0.00 C ATOM 0 H VAL A 20 -3.396 9.440 -1.064 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.239 12.083 -1.878 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.311 12.178 0.206 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.548 10.875 2.196 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -3.339 9.875 0.954 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.566 9.861 1.112 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.439 12.915 1.666 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.297 12.174 0.519 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.330 13.527 -0.002 1.00 0.00 H new ATOM 134 N ASN A 21 -0.956 9.535 -2.605 1.00 0.00 N ATOM 135 CA ASN A 21 0.195 8.832 -3.179 1.00 0.00 C ATOM 136 C ASN A 21 1.240 8.437 -2.126 1.00 0.00 C ATOM 137 O ASN A 21 2.441 8.521 -2.359 1.00 0.00 O ATOM 138 CB ASN A 21 0.778 9.636 -4.348 1.00 0.00 C ATOM 139 CG ASN A 21 1.819 8.855 -5.154 1.00 0.00 C ATOM 140 OD1 ASN A 21 2.857 9.398 -5.517 1.00 0.00 O ATOM 141 ND2 ASN A 21 1.551 7.593 -5.488 1.00 0.00 N ATOM 0 H ASN A 21 -1.842 9.197 -2.979 1.00 0.00 H new ATOM 0 HA ASN A 21 -0.156 7.881 -3.581 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.032 9.941 -5.011 1.00 0.00 H new ATOM 0 HB3 ASN A 21 1.235 10.547 -3.962 1.00 0.00 H new ATOM 0 HD21 ASN A 21 2.214 7.063 -6.054 1.00 0.00 H new ATOM 0 HD22 ASN A 21 0.683 7.157 -5.178 1.00 0.00 H new ATOM 142 N ALA A 22 0.772 7.994 -0.956 1.00 0.00 N ATOM 143 CA ALA A 22 1.575 7.858 0.252 1.00 0.00 C ATOM 144 C ALA A 22 2.019 6.409 0.464 1.00 0.00 C ATOM 145 O ALA A 22 1.988 5.888 1.582 1.00 0.00 O ATOM 146 CB ALA A 22 0.728 8.383 1.408 1.00 0.00 C ATOM 0 H ALA A 22 -0.200 7.714 -0.824 1.00 0.00 H new ATOM 0 HA ALA A 22 2.497 8.434 0.176 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.291 8.301 2.338 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.475 9.428 1.228 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.187 7.796 1.485 1.00 0.00 H new ATOM 147 N ILE A 23 2.401 5.758 -0.638 1.00 0.00 N ATOM 148 CA ILE A 23 2.851 4.378 -0.715 1.00 0.00 C ATOM 149 C ILE A 23 3.941 4.347 -1.787 1.00 0.00 C ATOM 150 O ILE A 23 3.873 5.131 -2.733 1.00 0.00 O ATOM 151 CB ILE A 23 1.658 3.452 -1.059 1.00 0.00 C ATOM 152 CG1 ILE A 23 0.790 3.189 0.182 1.00 0.00 C ATOM 153 CG2 ILE A 23 2.113 2.119 -1.673 1.00 0.00 C ATOM 154 CD1 ILE A 23 -0.439 2.311 -0.083 1.00 0.00 C ATOM 0 H ILE A 23 2.402 6.213 -1.551 1.00 0.00 H new ATOM 0 HA ILE A 23 3.251 4.017 0.233 1.00 0.00 H new ATOM 0 HB ILE A 23 1.062 3.975 -1.807 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.404 2.713 0.946 1.00 0.00 H new ATOM 0 HG13 ILE A 23 0.459 4.145 0.589 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.241 1.505 -1.897 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.666 2.312 -2.592 1.00 0.00 H new ATOM 0 HG23 ILE A 23 2.755 1.593 -0.966 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -0.996 2.175 0.844 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -1.078 2.793 -0.823 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -0.118 1.340 -0.459 1.00 0.00 H new ATOM 155 N SER A 24 4.923 3.445 -1.660 1.00 0.00 N ATOM 156 CA SER A 24 5.955 3.151 -2.628 1.00 0.00 C ATOM 157 C SER A 24 6.765 1.941 -2.159 1.00 0.00 C ATOM 158 O SER A 24 6.564 1.471 -1.041 1.00 0.00 O ATOM 159 CB SER A 24 6.854 4.371 -2.902 1.00 0.00 C ATOM 160 OG SER A 24 6.290 5.196 -3.901 1.00 0.00 O ATOM 0 H SER A 24 5.012 2.872 -0.821 1.00 0.00 H new ATOM 0 HA SER A 24 5.480 2.907 -3.578 1.00 0.00 H new ATOM 0 HB2 SER A 24 6.988 4.943 -1.984 1.00 0.00 H new ATOM 0 HB3 SER A 24 7.843 4.037 -3.216 1.00 0.00 H new ATOM 0 HG SER A 24 5.320 5.252 -3.770 1.00 0.00 H new ATOM 161 N GLN A 25 7.671 1.440 -3.007 1.00 0.00 N ATOM 162 CA GLN A 25 8.586 0.363 -2.684 1.00 0.00 C ATOM 163 C GLN A 25 9.480 0.831 -1.528 1.00 0.00 C ATOM 164 O GLN A 25 10.032 1.928 -1.593 1.00 0.00 O ATOM 165 CB GLN A 25 9.352 0.041 -3.973 1.00 0.00 C ATOM 166 CG GLN A 25 10.039 -1.336 -4.001 1.00 0.00 C ATOM 167 CD GLN A 25 10.948 -1.595 -2.809 1.00 0.00 C ATOM 168 OE1 GLN A 25 10.757 -2.552 -2.072 1.00 0.00 O ATOM 169 NE2 GLN A 25 11.915 -0.716 -2.579 1.00 0.00 N ATOM 0 H GLN A 25 7.783 1.788 -3.959 1.00 0.00 H new ATOM 0 HA GLN A 25 8.095 -0.550 -2.346 1.00 0.00 H new ATOM 0 HB2 GLN A 25 8.660 0.101 -4.813 1.00 0.00 H new ATOM 0 HB3 GLN A 25 10.109 0.810 -4.129 1.00 0.00 H new ATOM 0 HG2 GLN A 25 9.274 -2.112 -4.038 1.00 0.00 H new ATOM 0 HG3 GLN A 25 10.624 -1.421 -4.917 1.00 0.00 H new ATOM 0 HE21 GLN A 25 12.049 0.072 -3.213 1.00 0.00 H new ATOM 0 HE22 GLN A 25 12.524 -0.828 -1.769 1.00 0.00 H new ATOM 170 N GLY A 26 9.588 0.020 -0.473 1.00 0.00 N ATOM 171 CA GLY A 26 10.333 0.329 0.736 1.00 0.00 C ATOM 172 C GLY A 26 11.624 -0.475 0.823 1.00 0.00 C ATOM 173 O GLY A 26 12.562 -0.229 0.065 1.00 0.00 O ATOM 0 H GLY A 26 9.143 -0.897 -0.442 1.00 0.00 H new ATOM 0 HA2 GLY A 26 10.565 1.394 0.758 1.00 0.00 H new ATOM 0 HA3 GLY A 26 9.714 0.119 1.608 1.00 0.00 H new ATOM 174 N ASP A 27 11.684 -1.414 1.772 1.00 0.00 N ATOM 175 CA ASP A 27 12.901 -2.129 2.134 1.00 0.00 C ATOM 176 C ASP A 27 12.905 -3.500 1.463 1.00 0.00 C ATOM 177 O ASP A 27 13.890 -3.908 0.850 1.00 0.00 O ATOM 178 CB ASP A 27 12.986 -2.238 3.670 1.00 0.00 C ATOM 179 CG ASP A 27 11.897 -3.098 4.308 1.00 0.00 C ATOM 180 OD1 ASP A 27 10.772 -3.116 3.753 1.00 0.00 O ATOM 181 OD2 ASP A 27 12.212 -3.772 5.309 1.00 0.00 O ATOM 0 H ASP A 27 10.871 -1.700 2.317 1.00 0.00 H new ATOM 0 HA ASP A 27 13.781 -1.588 1.786 1.00 0.00 H new ATOM 0 HB2 ASP A 27 13.959 -2.649 3.939 1.00 0.00 H new ATOM 0 HB3 ASP A 27 12.935 -1.236 4.096 1.00 0.00 H new ATOM 182 N SER A 28 11.784 -4.201 1.599 1.00 0.00 N ATOM 183 CA SER A 28 11.536 -5.550 1.164 1.00 0.00 C ATOM 184 C SER A 28 10.449 -5.476 0.099 1.00 0.00 C ATOM 185 O SER A 28 10.659 -5.873 -1.044 1.00 0.00 O ATOM 186 CB SER A 28 11.077 -6.330 2.404 1.00 0.00 C ATOM 187 OG SER A 28 10.063 -5.616 3.102 1.00 0.00 O ATOM 0 H SER A 28 10.966 -3.797 2.055 1.00 0.00 H new ATOM 0 HA SER A 28 12.408 -6.046 0.737 1.00 0.00 H new ATOM 0 HB2 SER A 28 10.700 -7.308 2.105 1.00 0.00 H new ATOM 0 HB3 SER A 28 11.926 -6.504 3.065 1.00 0.00 H new ATOM 0 HG SER A 28 10.469 -4.882 3.609 1.00 0.00 H new ATOM 188 N ILE A 29 9.289 -4.967 0.519 1.00 0.00 N ATOM 189 CA ILE A 29 8.080 -4.841 -0.277 1.00 0.00 C ATOM 190 C ILE A 29 7.622 -3.381 -0.336 1.00 0.00 C ATOM 191 O ILE A 29 8.432 -2.483 -0.106 1.00 0.00 O ATOM 192 CB ILE A 29 7.020 -5.747 0.357 1.00 0.00 C ATOM 193 CG1 ILE A 29 6.547 -5.127 1.692 1.00 0.00 C ATOM 194 CG2 ILE A 29 7.548 -7.185 0.466 1.00 0.00 C ATOM 195 CD1 ILE A 29 6.600 -6.044 2.900 1.00 0.00 C ATOM 0 H ILE A 29 9.168 -4.617 1.469 1.00 0.00 H new ATOM 0 HA ILE A 29 8.258 -5.148 -1.308 1.00 0.00 H new ATOM 0 HB ILE A 29 6.134 -5.815 -0.275 1.00 0.00 H new ATOM 0 HG12 ILE A 29 7.157 -4.248 1.899 1.00 0.00 H new ATOM 0 HG13 ILE A 29 5.521 -4.780 1.567 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.786 -7.819 0.918 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.789 -7.560 -0.528 1.00 0.00 H new ATOM 0 HG23 ILE A 29 8.445 -7.197 1.086 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.246 -5.507 3.780 1.00 0.00 H new ATOM 0 HD12 ILE A 29 5.965 -6.913 2.726 1.00 0.00 H new ATOM 0 HD13 ILE A 29 7.627 -6.372 3.063 1.00 0.00 H new ATOM 196 N PHE A 30 6.334 -3.108 -0.595 1.00 0.00 N ATOM 197 CA PHE A 30 5.881 -1.721 -0.502 1.00 0.00 C ATOM 198 C PHE A 30 5.755 -1.286 0.962 1.00 0.00 C ATOM 199 O PHE A 30 5.637 -2.117 1.854 1.00 0.00 O ATOM 200 CB PHE A 30 4.616 -1.482 -1.336 1.00 0.00 C ATOM 201 CG PHE A 30 4.868 -1.267 -2.823 1.00 0.00 C ATOM 202 CD1 PHE A 30 5.902 -1.947 -3.498 1.00 0.00 C ATOM 203 CD2 PHE A 30 4.046 -0.379 -3.543 1.00 0.00 C ATOM 204 CE1 PHE A 30 6.152 -1.692 -4.856 1.00 0.00 C ATOM 205 CE2 PHE A 30 4.305 -0.115 -4.898 1.00 0.00 C ATOM 206 CZ PHE A 30 5.379 -0.745 -5.546 1.00 0.00 C ATOM 0 H PHE A 30 5.624 -3.792 -0.857 1.00 0.00 H new ATOM 0 HA PHE A 30 6.639 -1.075 -0.944 1.00 0.00 H new ATOM 0 HB2 PHE A 30 3.949 -2.336 -1.214 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.095 -0.611 -0.940 1.00 0.00 H new ATOM 0 HD1 PHE A 30 6.506 -2.669 -2.967 1.00 0.00 H new ATOM 0 HD2 PHE A 30 3.213 0.101 -3.051 1.00 0.00 H new ATOM 0 HE1 PHE A 30 6.939 -2.224 -5.370 1.00 0.00 H new ATOM 0 HE2 PHE A 30 3.676 0.574 -5.442 1.00 0.00 H new ATOM 0 HZ PHE A 30 5.610 -0.502 -6.573 1.00 0.00 H new ATOM 207 N VAL A 31 5.814 0.023 1.213 1.00 0.00 N ATOM 208 CA VAL A 31 5.666 0.685 2.482 1.00 0.00 C ATOM 209 C VAL A 31 4.586 1.766 2.355 1.00 0.00 C ATOM 210 O VAL A 31 4.156 2.068 1.240 1.00 0.00 O ATOM 211 CB VAL A 31 7.056 1.256 2.795 1.00 0.00 C ATOM 212 CG1 VAL A 31 7.317 2.672 2.263 1.00 0.00 C ATOM 213 CG2 VAL A 31 7.288 1.173 4.283 1.00 0.00 C ATOM 0 H VAL A 31 5.981 0.691 0.461 1.00 0.00 H new ATOM 0 HA VAL A 31 5.343 0.029 3.291 1.00 0.00 H new ATOM 0 HB VAL A 31 7.777 0.642 2.255 1.00 0.00 H new ATOM 0 HG11 VAL A 31 8.325 2.983 2.536 1.00 0.00 H new ATOM 0 HG12 VAL A 31 7.218 2.677 1.178 1.00 0.00 H new ATOM 0 HG13 VAL A 31 6.594 3.363 2.697 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.273 1.575 4.521 1.00 0.00 H new ATOM 0 HG22 VAL A 31 6.524 1.751 4.803 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.235 0.132 4.602 1.00 0.00 H new ATOM 214 N ILE A 32 4.164 2.348 3.484 1.00 0.00 N ATOM 215 CA ILE A 32 3.170 3.415 3.569 1.00 0.00 C ATOM 216 C ILE A 32 3.757 4.515 4.442 1.00 0.00 C ATOM 217 O ILE A 32 4.378 4.199 5.460 1.00 0.00 O ATOM 218 CB ILE A 32 1.879 2.922 4.256 1.00 0.00 C ATOM 219 CG1 ILE A 32 1.553 1.483 3.850 1.00 0.00 C ATOM 220 CG2 ILE A 32 0.710 3.876 3.975 1.00 0.00 C ATOM 221 CD1 ILE A 32 0.236 0.975 4.415 1.00 0.00 C ATOM 0 H ILE A 32 4.523 2.074 4.399 1.00 0.00 H new ATOM 0 HA ILE A 32 2.929 3.758 2.563 1.00 0.00 H new ATOM 0 HB ILE A 32 2.046 2.921 5.333 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.521 1.420 2.762 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.358 0.829 4.184 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.188 3.507 4.470 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.951 4.869 4.355 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.535 3.931 2.900 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.071 -0.051 4.086 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.271 1.006 5.504 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.579 1.606 4.061 1.00 0.00 H new ATOM 222 N ASP A 33 3.504 5.786 4.132 1.00 0.00 N ATOM 223 CA ASP A 33 3.727 6.851 5.065 1.00 0.00 C ATOM 224 C ASP A 33 2.585 6.784 6.078 1.00 0.00 C ATOM 225 O ASP A 33 1.595 7.501 5.959 1.00 0.00 O ATOM 226 CB ASP A 33 3.677 8.129 4.245 1.00 0.00 C ATOM 227 CG ASP A 33 4.729 8.184 3.145 1.00 0.00 C ATOM 228 OD1 ASP A 33 5.886 8.516 3.479 1.00 0.00 O ATOM 229 OD2 ASP A 33 4.353 7.873 1.995 1.00 0.00 O ATOM 0 H ASP A 33 3.141 6.089 3.228 1.00 0.00 H new ATOM 0 HA ASP A 33 4.675 6.796 5.600 1.00 0.00 H new ATOM 0 HB2 ASP A 33 2.688 8.226 3.797 1.00 0.00 H new ATOM 0 HB3 ASP A 33 3.811 8.983 4.909 1.00 0.00 H new ATOM 230 N ALA A 34 2.664 5.870 7.045 1.00 0.00 N ATOM 231 CA ALA A 34 1.552 5.589 7.950 1.00 0.00 C ATOM 232 C ALA A 34 1.035 6.833 8.677 1.00 0.00 C ATOM 233 O ALA A 34 -0.163 6.942 8.917 1.00 0.00 O ATOM 234 CB ALA A 34 1.972 4.508 8.950 1.00 0.00 C ATOM 0 H ALA A 34 3.496 5.307 7.222 1.00 0.00 H new ATOM 0 HA ALA A 34 0.720 5.232 7.343 1.00 0.00 H new ATOM 0 HB1 ALA A 34 1.144 4.297 9.626 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.242 3.599 8.412 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.830 4.857 9.525 1.00 0.00 H new ATOM 235 N ASP A 35 1.921 7.774 9.005 1.00 0.00 N ATOM 236 CA ASP A 35 1.601 9.056 9.604 1.00 0.00 C ATOM 237 C ASP A 35 0.670 9.860 8.690 1.00 0.00 C ATOM 238 O ASP A 35 -0.193 10.601 9.154 1.00 0.00 O ATOM 239 CB ASP A 35 2.938 9.782 9.774 1.00 0.00 C ATOM 240 CG ASP A 35 3.892 9.026 10.686 1.00 0.00 C ATOM 241 OD1 ASP A 35 4.387 7.980 10.206 1.00 0.00 O ATOM 242 OD2 ASP A 35 4.099 9.492 11.826 1.00 0.00 O ATOM 0 H ASP A 35 2.922 7.652 8.851 1.00 0.00 H new ATOM 0 HA ASP A 35 1.085 8.934 10.556 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.403 9.917 8.797 1.00 0.00 H new ATOM 0 HB3 ASP A 35 2.760 10.777 10.182 1.00 0.00 H new ATOM 243 N THR A 36 0.885 9.725 7.382 1.00 0.00 N ATOM 244 CA THR A 36 0.137 10.390 6.328 1.00 0.00 C ATOM 245 C THR A 36 -1.141 9.619 5.989 1.00 0.00 C ATOM 246 O THR A 36 -2.183 10.249 5.813 1.00 0.00 O ATOM 247 CB THR A 36 1.065 10.588 5.122 1.00 0.00 C ATOM 248 OG1 THR A 36 2.027 11.579 5.426 1.00 0.00 O ATOM 249 CG2 THR A 36 0.346 10.942 3.825 1.00 0.00 C ATOM 0 H THR A 36 1.620 9.120 7.017 1.00 0.00 H new ATOM 0 HA THR A 36 -0.199 11.372 6.661 1.00 0.00 H new ATOM 0 HB THR A 36 1.540 9.624 4.942 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.621 11.705 4.657 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.077 11.064 3.025 1.00 0.00 H new ATOM 0 HG22 THR A 36 -0.348 10.143 3.564 1.00 0.00 H new ATOM 0 HG23 THR A 36 -0.206 11.873 3.957 1.00 0.00 H new ATOM 250 N CYS A 37 -1.095 8.284 5.862 1.00 0.00 N ATOM 251 CA CYS A 37 -2.342 7.545 5.641 1.00 0.00 C ATOM 252 C CYS A 37 -3.334 7.822 6.784 1.00 0.00 C ATOM 253 O CYS A 37 -2.947 7.849 7.950 1.00 0.00 O ATOM 254 CB CYS A 37 -2.106 6.061 5.560 1.00 0.00 C ATOM 255 SG CYS A 37 -3.717 5.250 5.299 1.00 0.00 S ATOM 0 H CYS A 37 -0.248 7.717 5.906 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.752 7.887 4.691 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.424 5.827 4.742 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.640 5.698 6.476 1.00 0.00 H new ATOM 256 N ILE A 38 -4.618 7.996 6.457 1.00 0.00 N ATOM 257 CA ILE A 38 -5.699 7.940 7.431 1.00 0.00 C ATOM 258 C ILE A 38 -6.074 6.463 7.649 1.00 0.00 C ATOM 259 O ILE A 38 -5.246 5.678 8.117 1.00 0.00 O ATOM 260 CB ILE A 38 -6.861 8.854 6.985 1.00 0.00 C ATOM 261 CG1 ILE A 38 -7.249 8.643 5.508 1.00 0.00 C ATOM 262 CG2 ILE A 38 -6.468 10.322 7.205 1.00 0.00 C ATOM 263 CD1 ILE A 38 -8.702 9.045 5.244 1.00 0.00 C ATOM 0 H ILE A 38 -4.932 8.180 5.504 1.00 0.00 H new ATOM 0 HA ILE A 38 -5.397 8.332 8.402 1.00 0.00 H new ATOM 0 HB ILE A 38 -7.730 8.593 7.589 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -6.587 9.229 4.870 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -7.106 7.596 5.240 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -7.287 10.969 6.891 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -6.259 10.488 8.262 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -5.578 10.552 6.619 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -8.939 8.882 4.193 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -9.365 8.441 5.863 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -8.838 10.099 5.488 1.00 0.00 H new ATOM 264 N ASP A 39 -7.301 6.062 7.314 1.00 0.00 N ATOM 265 CA ASP A 39 -7.856 4.725 7.481 1.00 0.00 C ATOM 266 C ASP A 39 -8.707 4.357 6.257 1.00 0.00 C ATOM 267 O ASP A 39 -9.675 3.609 6.371 1.00 0.00 O ATOM 268 CB ASP A 39 -8.718 4.724 8.753 1.00 0.00 C ATOM 269 CG ASP A 39 -9.913 5.675 8.654 1.00 0.00 C ATOM 270 OD1 ASP A 39 -9.821 6.638 7.855 1.00 0.00 O ATOM 271 OD2 ASP A 39 -10.881 5.441 9.407 1.00 0.00 O ATOM 0 H ASP A 39 -7.972 6.704 6.893 1.00 0.00 H new ATOM 0 HA ASP A 39 -7.058 3.989 7.572 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -9.078 3.713 8.943 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -8.101 5.008 9.606 1.00 0.00 H new ATOM 272 N CYS A 40 -8.354 4.884 5.078 1.00 0.00 N ATOM 273 CA CYS A 40 -9.163 4.700 3.876 1.00 0.00 C ATOM 274 C CYS A 40 -9.053 3.264 3.335 1.00 0.00 C ATOM 275 O CYS A 40 -8.391 2.414 3.935 1.00 0.00 O ATOM 276 CB CYS A 40 -8.960 5.845 2.896 1.00 0.00 C ATOM 277 SG CYS A 40 -8.256 5.423 1.277 1.00 0.00 S ATOM 0 H CYS A 40 -7.512 5.441 4.935 1.00 0.00 H new ATOM 0 HA CYS A 40 -10.223 4.776 4.118 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -9.924 6.326 2.732 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -8.311 6.584 3.366 1.00 0.00 H new ATOM 278 N GLY A 41 -9.785 2.948 2.265 1.00 0.00 N ATOM 279 CA GLY A 41 -9.896 1.600 1.735 1.00 0.00 C ATOM 280 C GLY A 41 -9.029 1.354 0.499 1.00 0.00 C ATOM 281 O GLY A 41 -8.627 0.216 0.267 1.00 0.00 O ATOM 0 H GLY A 41 -10.323 3.636 1.739 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -9.616 0.889 2.512 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -10.938 1.403 1.483 1.00 0.00 H new ATOM 282 N ASN A 42 -8.821 2.371 -0.349 1.00 0.00 N ATOM 283 CA ASN A 42 -8.596 2.123 -1.775 1.00 0.00 C ATOM 284 C ASN A 42 -7.457 1.143 -2.051 1.00 0.00 C ATOM 285 O ASN A 42 -7.654 0.154 -2.755 1.00 0.00 O ATOM 286 CB ASN A 42 -8.404 3.404 -2.598 1.00 0.00 C ATOM 287 CG ASN A 42 -8.331 3.031 -4.084 1.00 0.00 C ATOM 288 OD1 ASN A 42 -9.000 2.094 -4.513 1.00 0.00 O ATOM 289 ND2 ASN A 42 -7.512 3.720 -4.869 1.00 0.00 N ATOM 0 H ASN A 42 -8.804 3.354 -0.077 1.00 0.00 H new ATOM 0 HA ASN A 42 -9.523 1.654 -2.107 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -9.230 4.093 -2.422 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -7.492 3.916 -2.292 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -7.426 3.476 -5.856 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -6.969 4.493 -4.486 1.00 0.00 H new ATOM 290 N CYS A 43 -6.271 1.401 -1.499 1.00 0.00 N ATOM 291 CA CYS A 43 -5.118 0.542 -1.728 1.00 0.00 C ATOM 292 C CYS A 43 -5.418 -0.899 -1.297 1.00 0.00 C ATOM 293 O CYS A 43 -5.149 -1.845 -2.041 1.00 0.00 O ATOM 294 CB CYS A 43 -3.857 1.085 -1.098 1.00 0.00 C ATOM 295 SG CYS A 43 -3.939 1.210 0.715 1.00 0.00 S ATOM 0 H CYS A 43 -6.088 2.199 -0.891 1.00 0.00 H new ATOM 0 HA CYS A 43 -4.926 0.530 -2.801 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.020 0.443 -1.371 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.651 2.072 -1.512 1.00 0.00 H new ATOM 296 N ALA A 44 -6.026 -1.077 -0.121 1.00 0.00 N ATOM 297 CA ALA A 44 -6.410 -2.394 0.363 1.00 0.00 C ATOM 298 C ALA A 44 -7.384 -3.044 -0.619 1.00 0.00 C ATOM 299 O ALA A 44 -7.252 -4.221 -0.946 1.00 0.00 O ATOM 300 CB ALA A 44 -7.005 -2.295 1.771 1.00 0.00 C ATOM 0 H ALA A 44 -6.262 -0.314 0.514 1.00 0.00 H new ATOM 0 HA ALA A 44 -5.525 -3.027 0.428 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -7.287 -3.289 2.118 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -6.265 -1.870 2.450 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -7.887 -1.655 1.749 1.00 0.00 H new ATOM 301 N ASN A 45 -8.349 -2.255 -1.097 1.00 0.00 N ATOM 302 CA ASN A 45 -9.312 -2.657 -2.112 1.00 0.00 C ATOM 303 C ASN A 45 -8.625 -3.161 -3.387 1.00 0.00 C ATOM 304 O ASN A 45 -8.978 -4.236 -3.867 1.00 0.00 O ATOM 305 CB ASN A 45 -10.321 -1.522 -2.363 1.00 0.00 C ATOM 306 CG ASN A 45 -10.769 -1.414 -3.818 1.00 0.00 C ATOM 307 OD1 ASN A 45 -11.629 -2.168 -4.262 1.00 0.00 O ATOM 308 ND2 ASN A 45 -10.218 -0.467 -4.572 1.00 0.00 N ATOM 0 H ASN A 45 -8.481 -1.295 -0.778 1.00 0.00 H new ATOM 0 HA ASN A 45 -9.878 -3.511 -1.741 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -11.196 -1.679 -1.733 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -9.874 -0.576 -2.058 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.509 -0.355 -5.543 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.505 0.147 -4.179 1.00 0.00 H new ATOM 309 N VAL A 46 -7.668 -2.418 -3.958 1.00 0.00 N ATOM 310 CA VAL A 46 -7.058 -2.865 -5.212 1.00 0.00 C ATOM 311 C VAL A 46 -6.197 -4.110 -5.008 1.00 0.00 C ATOM 312 O VAL A 46 -6.128 -4.954 -5.900 1.00 0.00 O ATOM 313 CB VAL A 46 -6.268 -1.772 -5.957 1.00 0.00 C ATOM 314 CG1 VAL A 46 -7.024 -0.443 -6.015 1.00 0.00 C ATOM 315 CG2 VAL A 46 -4.848 -1.532 -5.431 1.00 0.00 C ATOM 0 H VAL A 46 -7.311 -1.537 -3.587 1.00 0.00 H new ATOM 0 HA VAL A 46 -7.899 -3.119 -5.857 1.00 0.00 H new ATOM 0 HB VAL A 46 -6.165 -2.175 -6.964 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -6.425 0.294 -6.550 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -7.972 -0.586 -6.534 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -7.215 -0.089 -5.002 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -4.371 -0.746 -6.017 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -4.894 -1.228 -4.385 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -4.268 -2.451 -5.516 1.00 0.00 H new ATOM 316 N CYS A 47 -5.473 -4.181 -3.885 1.00 0.00 N ATOM 317 CA CYS A 47 -4.376 -5.131 -3.748 1.00 0.00 C ATOM 318 C CYS A 47 -4.823 -6.575 -4.017 1.00 0.00 C ATOM 319 O CYS A 47 -5.664 -7.097 -3.279 1.00 0.00 O ATOM 320 CB CYS A 47 -3.764 -5.040 -2.383 1.00 0.00 C ATOM 321 SG CYS A 47 -2.334 -6.153 -2.354 1.00 0.00 S ATOM 0 H CYS A 47 -5.630 -3.594 -3.066 1.00 0.00 H new ATOM 0 HA CYS A 47 -3.632 -4.864 -4.499 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -3.458 -4.016 -2.167 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -4.487 -5.324 -1.619 1.00 0.00 H new ATOM 322 N PRO A 48 -4.271 -7.252 -5.041 1.00 0.00 N ATOM 323 CA PRO A 48 -4.751 -8.556 -5.471 1.00 0.00 C ATOM 324 C PRO A 48 -4.644 -9.612 -4.371 1.00 0.00 C ATOM 325 O PRO A 48 -5.376 -10.599 -4.410 1.00 0.00 O ATOM 326 CB PRO A 48 -3.918 -8.923 -6.704 1.00 0.00 C ATOM 327 CG PRO A 48 -2.634 -8.112 -6.527 1.00 0.00 C ATOM 328 CD PRO A 48 -3.133 -6.839 -5.847 1.00 0.00 C ATOM 0 HA PRO A 48 -5.814 -8.518 -5.708 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -3.714 -9.993 -6.745 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -4.433 -8.661 -7.628 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -1.903 -8.639 -5.914 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -2.154 -7.900 -7.482 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -2.354 -6.393 -5.228 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -3.424 -6.089 -6.582 1.00 0.00 H new ATOM 329 N VAL A 49 -3.744 -9.419 -3.399 1.00 0.00 N ATOM 330 CA VAL A 49 -3.587 -10.316 -2.263 1.00 0.00 C ATOM 331 C VAL A 49 -3.714 -9.555 -0.938 1.00 0.00 C ATOM 332 O VAL A 49 -3.114 -9.963 0.054 1.00 0.00 O ATOM 333 CB VAL A 49 -2.273 -11.107 -2.396 1.00 0.00 C ATOM 334 CG1 VAL A 49 -2.328 -12.048 -3.607 1.00 0.00 C ATOM 335 CG2 VAL A 49 -1.051 -10.192 -2.526 1.00 0.00 C ATOM 0 H VAL A 49 -3.102 -8.627 -3.385 1.00 0.00 H new ATOM 0 HA VAL A 49 -4.396 -11.047 -2.260 1.00 0.00 H new ATOM 0 HB VAL A 49 -2.166 -11.687 -1.479 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.390 -12.598 -3.683 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -3.152 -12.751 -3.484 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -2.481 -11.464 -4.515 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -0.150 -10.799 -2.617 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -1.158 -9.566 -3.412 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -0.975 -9.559 -1.642 1.00 0.00 H new ATOM 336 N GLY A 50 -4.526 -8.486 -0.916 1.00 0.00 N ATOM 337 CA GLY A 50 -4.932 -7.775 0.296 1.00 0.00 C ATOM 338 C GLY A 50 -3.789 -7.582 1.294 1.00 0.00 C ATOM 339 O GLY A 50 -3.833 -8.099 2.408 1.00 0.00 O ATOM 0 H GLY A 50 -4.926 -8.086 -1.765 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -5.333 -6.800 0.020 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -5.739 -8.326 0.780 1.00 0.00 H new ATOM 340 N ALA A 51 -2.770 -6.836 0.876 1.00 0.00 N ATOM 341 CA ALA A 51 -1.517 -6.633 1.579 1.00 0.00 C ATOM 342 C ALA A 51 -1.461 -5.318 2.362 1.00 0.00 C ATOM 343 O ALA A 51 -0.790 -5.298 3.389 1.00 0.00 O ATOM 344 CB ALA A 51 -0.346 -6.760 0.613 1.00 0.00 C ATOM 0 H ALA A 51 -2.803 -6.332 -0.010 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.445 -7.419 2.331 1.00 0.00 H new ATOM 0 HB1 ALA A 51 0.589 -6.606 1.152 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -0.348 -7.755 0.168 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -0.440 -6.010 -0.173 1.00 0.00 H new ATOM 345 N PRO A 52 -2.125 -4.222 1.949 1.00 0.00 N ATOM 346 CA PRO A 52 -2.350 -3.067 2.807 1.00 0.00 C ATOM 347 C PRO A 52 -3.235 -3.494 3.983 1.00 0.00 C ATOM 348 O PRO A 52 -4.448 -3.298 3.980 1.00 0.00 O ATOM 349 CB PRO A 52 -2.960 -1.977 1.915 1.00 0.00 C ATOM 350 CG PRO A 52 -2.556 -2.417 0.509 1.00 0.00 C ATOM 351 CD PRO A 52 -2.606 -3.939 0.615 1.00 0.00 C ATOM 0 HA PRO A 52 -1.440 -2.666 3.254 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -4.043 -1.924 2.026 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -2.566 -0.990 2.158 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -3.243 -2.040 -0.248 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -1.561 -2.061 0.242 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -3.619 -4.314 0.470 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -1.980 -4.411 -0.142 1.00 0.00 H new ATOM 352 N VAL A 53 -2.613 -4.151 4.960 1.00 0.00 N ATOM 353 CA VAL A 53 -3.188 -4.890 6.058 1.00 0.00 C ATOM 354 C VAL A 53 -2.063 -4.994 7.084 1.00 0.00 C ATOM 355 O VAL A 53 -0.873 -4.838 6.748 1.00 0.00 O ATOM 356 CB VAL A 53 -3.795 -6.264 5.697 1.00 0.00 C ATOM 357 CG1 VAL A 53 -4.878 -6.178 4.616 1.00 0.00 C ATOM 358 CG2 VAL A 53 -2.764 -7.335 5.332 1.00 0.00 C ATOM 0 H VAL A 53 -1.594 -4.175 4.996 1.00 0.00 H new ATOM 0 HA VAL A 53 -4.064 -4.365 6.438 1.00 0.00 H new ATOM 0 HB VAL A 53 -4.266 -6.586 6.626 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -5.264 -7.176 4.408 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -5.690 -5.540 4.965 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -4.451 -5.757 3.706 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -3.276 -8.267 5.093 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -2.188 -7.006 4.467 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -2.093 -7.496 6.175 1.00 0.00 H new ATOM 359 N GLN A 54 -2.549 -5.118 8.323 1.00 0.00 N ATOM 360 CA GLN A 54 -2.127 -4.369 9.490 1.00 0.00 C ATOM 361 C GLN A 54 -1.012 -5.009 10.323 1.00 0.00 C ATOM 362 O GLN A 54 -0.962 -6.227 10.479 1.00 0.00 O ATOM 363 CB GLN A 54 -3.390 -4.063 10.323 1.00 0.00 C ATOM 364 CG GLN A 54 -3.001 -3.318 11.596 1.00 0.00 C ATOM 365 CD GLN A 54 -4.110 -2.746 12.455 1.00 0.00 C ATOM 366 OE1 GLN A 54 -5.272 -2.684 12.064 1.00 0.00 O ATOM 367 NE2 GLN A 54 -3.717 -2.318 13.650 1.00 0.00 N ATOM 0 H GLN A 54 -3.290 -5.785 8.541 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.652 -3.451 9.143 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -4.086 -3.463 9.738 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -3.904 -4.991 10.576 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -2.417 -3.999 12.215 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -2.341 -2.498 11.314 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -2.737 -2.395 13.922 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -4.395 -1.913 14.295 1.00 0.00 H new ATOM 368 N GLU A 55 -0.215 -4.135 10.949 1.00 0.00 N ATOM 369 CA GLU A 55 0.157 -4.220 12.356 1.00 0.00 C ATOM 370 C GLU A 55 -0.282 -2.854 12.892 1.00 0.00 C ATOM 371 O GLU A 55 -1.025 -2.802 13.900 1.00 0.00 O ATOM 372 CB GLU A 55 1.666 -4.429 12.511 1.00 0.00 C ATOM 373 CG GLU A 55 2.037 -5.919 12.425 1.00 0.00 C ATOM 374 CD GLU A 55 3.503 -6.136 12.089 1.00 0.00 C ATOM 375 OE1 GLU A 55 4.277 -5.152 12.113 1.00 0.00 O ATOM 376 OE2 GLU A 55 3.834 -7.215 11.548 1.00 0.00 O ATOM 377 OXT GLU A 55 -0.019 -1.887 12.140 1.00 0.00 O ATOM 0 H GLU A 55 0.196 -3.331 10.475 1.00 0.00 H new ATOM 0 HA GLU A 55 -0.299 -5.057 12.885 1.00 0.00 H new ATOM 0 HB2 GLU A 55 2.193 -3.876 11.734 1.00 0.00 H new ATOM 0 HB3 GLU A 55 1.994 -4.025 13.469 1.00 0.00 H new ATOM 0 HG2 GLU A 55 1.810 -6.402 13.376 1.00 0.00 H new ATOM 0 HG3 GLU A 55 1.419 -6.401 11.667 1.00 0.00 H new TER 378 GLU A 55 HETATM 379 FE1 SF4 A 56 1.936 -4.618 -2.711 1.00 0.00 FE HETATM 380 FE2 SF4 A 56 0.833 -4.670 -5.146 1.00 0.00 FE HETATM 381 FE3 SF4 A 56 0.372 -2.650 -3.572 1.00 0.00 FE HETATM 382 FE4 SF4 A 56 -0.641 -5.031 -3.058 1.00 0.00 FE HETATM 383 S1 SF4 A 56 -1.104 -3.730 -4.750 1.00 0.00 S HETATM 384 S2 SF4 A 56 0.298 -3.650 -1.591 1.00 0.00 S HETATM 385 S3 SF4 A 56 0.989 -6.350 -3.737 1.00 0.00 S HETATM 386 S4 SF4 A 56 2.334 -3.233 -4.422 1.00 0.00 S HETATM 387 FE1 SF4 A 57 -4.165 5.035 3.222 1.00 0.00 FE HETATM 388 FE2 SF4 A 57 -6.162 5.081 1.546 1.00 0.00 FE HETATM 389 FE3 SF4 A 57 -4.286 3.286 1.266 1.00 0.00 FE HETATM 390 FE4 SF4 A 57 -3.775 5.835 0.764 1.00 0.00 FE HETATM 391 S1 SF4 A 57 -5.177 4.498 -0.320 1.00 0.00 S HETATM 392 S2 SF4 A 57 -2.494 4.441 1.918 1.00 0.00 S HETATM 393 S3 SF4 A 57 -5.030 6.833 2.286 1.00 0.00 S HETATM 394 S4 SF4 A 57 -5.680 3.472 2.942 1.00 0.00 S