USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=8 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 Single : A 2 THR OG1 : rot -40:sc= 0.167 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot -15:sc= 0.688 USER MOD Single : A 12 ASN : amide:sc= -1.25 K(o=-1.2,f=-2.5!) USER MOD Single : A 14 ASN : amide:sc= -0.435 K(o=-0.43,f=-1.9) USER MOD Single : A 28 THR OG1 : rot -11:sc= -0.257 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 77:sc= 0.529 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= 0.0566 K(o=0.057,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 8 N THR A 2 -1.706 -4.254 2.418 1.00 0.00 N ATOM 9 CA THR A 2 -1.609 -3.134 1.452 1.00 0.00 C ATOM 10 C THR A 2 -0.529 -3.373 0.419 1.00 0.00 C ATOM 11 O THR A 2 0.396 -2.585 0.201 1.00 0.00 O ATOM 12 CB THR A 2 -1.280 -1.935 2.314 1.00 0.00 C ATOM 13 OG1 THR A 2 -0.012 -2.130 2.947 1.00 0.00 O ATOM 14 CG2 THR A 2 -2.352 -1.597 3.363 1.00 0.00 C ATOM 0 HA THR A 2 -2.528 -3.006 0.880 1.00 0.00 H new ATOM 0 HB THR A 2 -1.246 -1.077 1.642 1.00 0.00 H new ATOM 0 HG1 THR A 2 0.069 -3.063 3.237 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.037 -0.726 3.937 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.296 -1.380 2.862 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.484 -2.445 4.034 1.00 0.00 H new ATOM 15 N CYS A 3 -0.757 -4.463 -0.258 1.00 0.00 N ATOM 16 CA CYS A 3 0.207 -5.117 -1.131 1.00 0.00 C ATOM 17 C CYS A 3 0.479 -4.255 -2.390 1.00 0.00 C ATOM 18 O CYS A 3 -0.432 -4.006 -3.197 1.00 0.00 O ATOM 19 CB CYS A 3 -0.208 -6.536 -1.484 1.00 0.00 C ATOM 20 SG CYS A 3 -0.569 -7.487 0.030 1.00 0.00 S ATOM 0 H CYS A 3 -1.653 -4.949 -0.223 1.00 0.00 H new ATOM 0 HA CYS A 3 1.144 -5.206 -0.582 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.088 -6.515 -2.127 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.587 -7.025 -2.047 1.00 0.00 H new ATOM 21 N CYS A 4 1.702 -3.748 -2.472 1.00 0.00 N ATOM 22 CA CYS A 4 2.194 -2.767 -3.496 1.00 0.00 C ATOM 23 C CYS A 4 3.227 -3.554 -4.317 1.00 0.00 C ATOM 24 O CYS A 4 3.939 -4.387 -3.737 1.00 0.00 O ATOM 25 CB CYS A 4 2.841 -1.644 -2.727 1.00 0.00 C ATOM 26 SG CYS A 4 1.663 -0.526 -1.878 1.00 0.00 S ATOM 0 H CYS A 4 2.431 -4.006 -1.807 1.00 0.00 H new ATOM 0 HA CYS A 4 1.427 -2.350 -4.148 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.516 -2.070 -1.985 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.451 -1.056 -3.412 1.00 0.00 H new ATOM 27 N PRO A 5 3.302 -3.319 -5.633 1.00 0.00 N ATOM 28 CA PRO A 5 4.202 -4.103 -6.485 1.00 0.00 C ATOM 29 C PRO A 5 5.652 -3.576 -6.619 1.00 0.00 C ATOM 30 O PRO A 5 6.588 -4.322 -6.334 1.00 0.00 O ATOM 31 CB PRO A 5 3.437 -4.155 -7.815 1.00 0.00 C ATOM 32 CG PRO A 5 2.782 -2.776 -7.872 1.00 0.00 C ATOM 33 CD PRO A 5 2.350 -2.509 -6.420 1.00 0.00 C ATOM 0 HA PRO A 5 4.407 -5.082 -6.052 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.104 -4.323 -8.661 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.698 -4.956 -7.827 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.479 -2.017 -8.227 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.929 -2.767 -8.550 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.417 -1.451 -6.168 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.319 -2.815 -6.244 1.00 0.00 H new ATOM 34 N SER A 6 5.833 -2.278 -6.863 1.00 0.00 N ATOM 35 CA SER A 6 7.113 -1.770 -7.421 1.00 0.00 C ATOM 36 C SER A 6 8.030 -0.957 -6.487 1.00 0.00 C ATOM 37 O SER A 6 8.735 -0.059 -6.935 1.00 0.00 O ATOM 38 CB SER A 6 6.799 -1.022 -8.698 1.00 0.00 C ATOM 39 OG SER A 6 5.761 -0.070 -8.430 1.00 0.00 O ATOM 0 H SER A 6 5.130 -1.559 -6.691 1.00 0.00 H new ATOM 0 HA SER A 6 7.728 -2.652 -7.600 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.690 -0.515 -9.068 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.482 -1.718 -9.475 1.00 0.00 H new ATOM 0 HG SER A 6 5.549 0.423 -9.250 1.00 0.00 H new ATOM 40 N ILE A 7 8.113 -1.454 -5.251 1.00 0.00 N ATOM 41 CA ILE A 7 8.924 -1.050 -4.079 1.00 0.00 C ATOM 42 C ILE A 7 8.972 0.445 -3.668 1.00 0.00 C ATOM 43 O ILE A 7 8.645 0.798 -2.535 1.00 0.00 O ATOM 44 CB ILE A 7 10.282 -1.777 -4.157 1.00 0.00 C ATOM 45 CG1 ILE A 7 10.971 -1.787 -2.790 1.00 0.00 C ATOM 46 CG2 ILE A 7 11.224 -1.260 -5.245 1.00 0.00 C ATOM 47 CD1 ILE A 7 10.726 -3.139 -2.073 1.00 0.00 C ATOM 0 H ILE A 7 7.537 -2.260 -5.007 1.00 0.00 H new ATOM 0 HA ILE A 7 8.370 -1.384 -3.202 1.00 0.00 H new ATOM 0 HB ILE A 7 10.046 -2.799 -4.452 1.00 0.00 H new ATOM 0 HG12 ILE A 7 12.041 -1.622 -2.914 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.591 -0.969 -2.178 1.00 0.00 H new ATOM 0 HG21 ILE A 7 12.152 -1.831 -5.224 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.751 -1.373 -6.220 1.00 0.00 H new ATOM 0 HG23 ILE A 7 11.441 -0.207 -5.068 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.222 -3.131 -1.102 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.655 -3.287 -1.932 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.128 -3.951 -2.679 1.00 0.00 H new ATOM 48 N VAL A 8 9.064 1.260 -4.697 1.00 0.00 N ATOM 49 CA VAL A 8 8.960 2.712 -4.701 1.00 0.00 C ATOM 50 C VAL A 8 7.447 3.005 -4.532 1.00 0.00 C ATOM 51 O VAL A 8 7.091 3.843 -3.700 1.00 0.00 O ATOM 52 CB VAL A 8 9.471 3.181 -6.064 1.00 0.00 C ATOM 53 CG1 VAL A 8 9.586 4.678 -6.131 1.00 0.00 C ATOM 54 CG2 VAL A 8 10.928 2.603 -6.357 1.00 0.00 C ATOM 0 H VAL A 8 9.228 0.896 -5.636 1.00 0.00 H new ATOM 0 HA VAL A 8 9.531 3.215 -3.920 1.00 0.00 H new ATOM 0 HB VAL A 8 8.747 2.820 -6.795 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.952 4.971 -7.115 1.00 0.00 H new ATOM 0 HG12 VAL A 8 8.607 5.126 -5.960 1.00 0.00 H new ATOM 0 HG13 VAL A 8 10.282 5.024 -5.367 1.00 0.00 H new ATOM 0 HG21 VAL A 8 11.268 2.951 -7.332 1.00 0.00 H new ATOM 0 HG22 VAL A 8 11.618 2.948 -5.587 1.00 0.00 H new ATOM 0 HG23 VAL A 8 10.895 1.514 -6.352 1.00 0.00 H new ATOM 55 N ALA A 9 6.575 2.165 -5.116 1.00 0.00 N ATOM 56 CA ALA A 9 5.114 2.329 -4.910 1.00 0.00 C ATOM 57 C ALA A 9 4.669 2.133 -3.453 1.00 0.00 C ATOM 58 O ALA A 9 3.697 2.762 -3.035 1.00 0.00 O ATOM 59 CB ALA A 9 4.294 1.389 -5.780 1.00 0.00 C ATOM 0 H ALA A 9 6.839 1.385 -5.718 1.00 0.00 H new ATOM 0 HA ALA A 9 4.926 3.364 -5.197 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.233 1.550 -5.590 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.509 1.585 -6.830 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.552 0.357 -5.544 1.00 0.00 H new ATOM 60 N ARG A 10 5.347 1.258 -2.734 1.00 0.00 N ATOM 61 CA ARG A 10 5.127 1.117 -1.273 1.00 0.00 C ATOM 62 C ARG A 10 5.692 2.308 -0.477 1.00 0.00 C ATOM 63 O ARG A 10 4.977 2.858 0.337 1.00 0.00 O ATOM 64 CB ARG A 10 5.595 -0.215 -0.651 1.00 0.00 C ATOM 65 CG ARG A 10 5.134 -0.330 0.816 1.00 0.00 C ATOM 66 CD ARG A 10 3.635 -0.341 1.017 1.00 0.00 C ATOM 67 NE ARG A 10 3.128 -1.484 1.788 1.00 0.00 N ATOM 68 CZ ARG A 10 3.162 -2.793 1.513 1.00 0.00 C ATOM 69 NH1 ARG A 10 3.611 -3.249 0.359 1.00 0.00 N ATOM 70 NH2 ARG A 10 2.777 -3.679 2.427 1.00 0.00 N ATOM 0 H ARG A 10 6.054 0.630 -3.117 1.00 0.00 H new ATOM 0 HA ARG A 10 4.040 1.110 -1.188 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.197 -1.050 -1.228 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.682 -0.282 -0.701 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.549 -1.244 1.241 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.555 0.503 1.379 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.343 0.579 1.523 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.151 -0.335 0.040 1.00 0.00 H new ATOM 0 HE ARG A 10 2.680 -1.242 2.672 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.944 -2.598 -0.352 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.625 -4.253 0.178 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.454 -3.361 3.341 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.804 -4.676 2.214 1.00 0.00 H new ATOM 71 N SER A 11 6.919 2.734 -0.771 1.00 0.00 N ATOM 72 CA SER A 11 7.480 3.936 -0.108 1.00 0.00 C ATOM 73 C SER A 11 6.630 5.195 -0.368 1.00 0.00 C ATOM 74 O SER A 11 6.266 5.898 0.563 1.00 0.00 O ATOM 75 CB SER A 11 8.944 4.186 -0.432 1.00 0.00 C ATOM 76 OG SER A 11 9.138 4.403 -1.833 1.00 0.00 O ATOM 0 H SER A 11 7.540 2.286 -1.445 1.00 0.00 H new ATOM 0 HA SER A 11 7.437 3.716 0.959 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.299 5.053 0.125 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.541 3.333 -0.108 1.00 0.00 H new ATOM 0 HG SER A 11 8.342 4.108 -2.323 1.00 0.00 H new ATOM 77 N ASN A 12 6.169 5.326 -1.607 1.00 0.00 N ATOM 78 CA ASN A 12 5.139 6.338 -1.992 1.00 0.00 C ATOM 79 C ASN A 12 3.769 6.042 -1.334 1.00 0.00 C ATOM 80 O ASN A 12 3.173 6.992 -0.802 1.00 0.00 O ATOM 81 CB ASN A 12 5.139 6.411 -3.522 1.00 0.00 C ATOM 82 CG ASN A 12 6.467 6.772 -4.183 1.00 0.00 C ATOM 83 OD1 ASN A 12 6.831 6.287 -5.238 1.00 0.00 O ATOM 84 ND2 ASN A 12 7.201 7.681 -3.571 1.00 0.00 N ATOM 0 H ASN A 12 6.484 4.746 -2.384 1.00 0.00 H new ATOM 0 HA ASN A 12 5.376 7.331 -1.609 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.815 5.445 -3.910 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.394 7.144 -3.829 1.00 0.00 H new ATOM 0 HD21 ASN A 12 8.084 7.984 -3.982 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.886 8.081 -2.687 1.00 0.00 H new ATOM 85 N PHE A 13 3.365 4.781 -1.192 1.00 0.00 N ATOM 86 CA PHE A 13 2.153 4.361 -0.454 1.00 0.00 C ATOM 87 C PHE A 13 2.276 4.866 1.025 1.00 0.00 C ATOM 88 O PHE A 13 1.346 5.488 1.561 1.00 0.00 O ATOM 89 CB PHE A 13 1.795 2.843 -0.498 1.00 0.00 C ATOM 90 CG PHE A 13 0.469 2.454 0.085 1.00 0.00 C ATOM 91 CD1 PHE A 13 0.285 2.350 1.461 1.00 0.00 C ATOM 92 CD2 PHE A 13 -0.509 2.116 -0.848 1.00 0.00 C ATOM 93 CE1 PHE A 13 -1.010 1.981 1.944 1.00 0.00 C ATOM 94 CE2 PHE A 13 -1.749 1.648 -0.388 1.00 0.00 C ATOM 95 CZ PHE A 13 -2.011 1.606 0.998 1.00 0.00 C ATOM 0 H PHE A 13 3.877 3.996 -1.593 1.00 0.00 H new ATOM 0 HA PHE A 13 1.315 4.822 -0.977 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.821 2.516 -1.537 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.575 2.293 0.029 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.098 2.543 2.145 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.316 2.213 -1.906 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.226 1.986 3.002 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.500 1.321 -1.092 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.981 1.286 1.348 1.00 0.00 H new ATOM 96 N ASN A 14 3.438 4.680 1.643 1.00 0.00 N ATOM 97 CA ASN A 14 3.829 5.163 3.002 1.00 0.00 C ATOM 98 C ASN A 14 3.868 6.703 3.074 1.00 0.00 C ATOM 99 O ASN A 14 3.462 7.234 4.119 1.00 0.00 O ATOM 100 CB ASN A 14 5.132 4.540 3.432 1.00 0.00 C ATOM 101 CG ASN A 14 5.170 3.006 3.439 1.00 0.00 C ATOM 102 OD1 ASN A 14 6.036 2.338 2.919 1.00 0.00 O ATOM 103 ND2 ASN A 14 4.150 2.470 4.061 1.00 0.00 N ATOM 0 H ASN A 14 4.192 4.158 1.197 1.00 0.00 H new ATOM 0 HA ASN A 14 3.062 4.843 3.707 1.00 0.00 H new ATOM 0 HB2 ASN A 14 5.921 4.901 2.772 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.369 4.895 4.435 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.065 1.455 4.120 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.441 3.067 4.486 1.00 0.00 H new ATOM 104 N VAL A 15 4.221 7.415 2.016 1.00 0.00 N ATOM 105 CA VAL A 15 4.164 8.900 2.002 1.00 0.00 C ATOM 106 C VAL A 15 2.665 9.281 1.894 1.00 0.00 C ATOM 107 O VAL A 15 2.227 10.078 2.728 1.00 0.00 O ATOM 108 CB VAL A 15 5.026 9.558 0.940 1.00 0.00 C ATOM 109 CG1 VAL A 15 4.996 11.106 0.957 1.00 0.00 C ATOM 110 CG2 VAL A 15 6.553 9.207 1.022 1.00 0.00 C ATOM 0 H VAL A 15 4.554 7.003 1.144 1.00 0.00 H new ATOM 0 HA VAL A 15 4.601 9.288 2.922 1.00 0.00 H new ATOM 0 HB VAL A 15 4.569 9.153 0.037 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.639 11.491 0.166 1.00 0.00 H new ATOM 0 HG12 VAL A 15 3.975 11.452 0.795 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.352 11.466 1.922 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.088 9.722 0.224 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.948 9.524 1.987 1.00 0.00 H new ATOM 0 HG23 VAL A 15 6.685 8.131 0.911 1.00 0.00 H new ATOM 111 N CYS A 16 1.869 8.578 1.066 1.00 0.00 N ATOM 112 CA CYS A 16 0.387 8.689 1.080 1.00 0.00 C ATOM 113 C CYS A 16 -0.198 8.443 2.505 1.00 0.00 C ATOM 114 O CYS A 16 -1.210 9.009 2.863 1.00 0.00 O ATOM 115 CB CYS A 16 -0.336 7.869 -0.015 1.00 0.00 C ATOM 116 SG CYS A 16 -2.154 7.914 0.169 1.00 0.00 S ATOM 0 H CYS A 16 2.225 7.921 0.372 1.00 0.00 H new ATOM 0 HA CYS A 16 0.177 9.725 0.813 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.063 8.257 -0.996 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.005 6.835 0.024 1.00 0.00 H new ATOM 117 N ARG A 17 0.507 7.627 3.300 1.00 0.00 N ATOM 118 CA ARG A 17 0.088 7.278 4.705 1.00 0.00 C ATOM 119 C ARG A 17 0.838 7.916 5.843 1.00 0.00 C ATOM 120 O ARG A 17 0.404 7.719 6.971 1.00 0.00 O ATOM 121 CB ARG A 17 -0.241 5.807 4.513 1.00 0.00 C ATOM 122 CG ARG A 17 -1.241 5.243 5.554 1.00 0.00 C ATOM 123 CD ARG A 17 -2.492 6.080 5.906 1.00 0.00 C ATOM 124 NE ARG A 17 -3.556 5.166 6.333 1.00 0.00 N ATOM 125 CZ ARG A 17 -3.861 4.670 7.532 1.00 0.00 C ATOM 126 NH1 ARG A 17 -3.091 4.732 8.598 1.00 0.00 N ATOM 127 NH2 ARG A 17 -5.130 4.330 7.725 1.00 0.00 N ATOM 0 H ARG A 17 1.379 7.183 3.011 1.00 0.00 H new ATOM 0 HA ARG A 17 -0.773 7.759 5.170 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.654 5.665 3.514 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.682 5.230 4.561 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -1.582 4.273 5.193 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.691 5.064 6.478 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.262 6.791 6.700 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.815 6.661 5.042 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.171 4.855 5.581 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -2.180 5.188 8.543 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -3.405 4.324 9.479 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.811 4.454 6.976 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.424 3.945 8.623 1.00 0.00 H new ATOM 154 N PRO A 22 -5.727 7.920 4.981 1.00 0.00 N ATOM 155 CA PRO A 22 -6.312 7.483 3.694 1.00 0.00 C ATOM 156 C PRO A 22 -5.685 6.213 3.076 1.00 0.00 C ATOM 157 O PRO A 22 -5.330 6.199 1.892 1.00 0.00 O ATOM 158 CB PRO A 22 -6.127 8.701 2.776 1.00 0.00 C ATOM 159 CG PRO A 22 -4.797 9.282 3.245 1.00 0.00 C ATOM 160 CD PRO A 22 -4.845 9.088 4.758 1.00 0.00 C ATOM 0 HA PRO A 22 -7.350 7.183 3.838 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -6.094 8.414 1.725 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -6.942 9.417 2.885 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.950 8.760 2.799 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.700 10.334 2.977 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.849 8.910 5.162 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.237 9.976 5.255 1.00 0.00 H new ATOM 161 N GLU A 23 -5.805 5.089 3.787 1.00 0.00 N ATOM 162 CA GLU A 23 -5.214 3.804 3.388 1.00 0.00 C ATOM 163 C GLU A 23 -5.672 3.365 1.960 1.00 0.00 C ATOM 164 O GLU A 23 -4.856 3.065 1.112 1.00 0.00 O ATOM 165 CB GLU A 23 -5.553 2.693 4.378 1.00 0.00 C ATOM 166 CG GLU A 23 -4.519 1.560 4.284 1.00 0.00 C ATOM 167 CD GLU A 23 -4.933 0.329 5.096 1.00 0.00 C ATOM 168 OE1 GLU A 23 -4.600 0.318 6.296 1.00 0.00 O ATOM 169 OE2 GLU A 23 -5.572 -0.551 4.484 1.00 0.00 O ATOM 0 H GLU A 23 -6.320 5.042 4.666 1.00 0.00 H new ATOM 0 HA GLU A 23 -4.136 3.962 3.381 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -5.572 3.093 5.392 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -6.549 2.303 4.170 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.387 1.277 3.240 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.554 1.921 4.641 1.00 0.00 H new ATOM 170 N ALA A 24 -6.987 3.499 1.686 1.00 0.00 N ATOM 171 CA ALA A 24 -7.541 3.170 0.317 1.00 0.00 C ATOM 172 C ALA A 24 -7.234 4.187 -0.771 1.00 0.00 C ATOM 173 O ALA A 24 -6.967 3.782 -1.904 1.00 0.00 O ATOM 174 CB ALA A 24 -9.039 2.906 0.456 1.00 0.00 C ATOM 0 H ALA A 24 -7.682 3.821 2.359 1.00 0.00 H new ATOM 0 HA ALA A 24 -7.024 2.277 -0.034 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -9.458 2.667 -0.521 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.199 2.068 1.135 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.530 3.794 0.854 1.00 0.00 H new ATOM 175 N LEU A 25 -7.131 5.450 -0.392 1.00 0.00 N ATOM 176 CA LEU A 25 -6.630 6.488 -1.333 1.00 0.00 C ATOM 177 C LEU A 25 -5.171 6.243 -1.714 1.00 0.00 C ATOM 178 O LEU A 25 -4.816 6.337 -2.873 1.00 0.00 O ATOM 179 CB LEU A 25 -6.862 7.909 -0.827 1.00 0.00 C ATOM 180 CG LEU A 25 -8.349 8.299 -0.902 1.00 0.00 C ATOM 181 CD1 LEU A 25 -8.595 9.587 -0.110 1.00 0.00 C ATOM 182 CD2 LEU A 25 -8.805 8.465 -2.351 1.00 0.00 C ATOM 0 H LEU A 25 -7.377 5.795 0.536 1.00 0.00 H new ATOM 0 HA LEU A 25 -7.223 6.395 -2.243 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.515 7.991 0.203 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.271 8.608 -1.419 1.00 0.00 H new ATOM 0 HG LEU A 25 -8.936 7.494 -0.460 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -9.650 9.855 -0.169 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.318 9.431 0.933 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.992 10.393 -0.529 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -9.859 8.740 -2.371 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -8.216 9.247 -2.830 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -8.665 7.526 -2.886 1.00 0.00 H new ATOM 183 N CYS A 26 -4.392 5.756 -0.741 1.00 0.00 N ATOM 184 CA CYS A 26 -3.029 5.198 -1.019 1.00 0.00 C ATOM 185 C CYS A 26 -3.125 4.061 -2.062 1.00 0.00 C ATOM 186 O CYS A 26 -2.409 4.179 -3.060 1.00 0.00 O ATOM 187 CB CYS A 26 -2.325 4.858 0.326 1.00 0.00 C ATOM 188 SG CYS A 26 -2.352 6.328 1.421 1.00 0.00 S ATOM 0 H CYS A 26 -4.663 5.729 0.242 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.375 5.931 -1.492 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.828 4.021 0.811 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.296 4.548 0.142 1.00 0.00 H new ATOM 189 N ALA A 27 -4.092 3.124 -2.000 1.00 0.00 N ATOM 190 CA ALA A 27 -4.264 2.133 -3.131 1.00 0.00 C ATOM 191 C ALA A 27 -4.596 2.680 -4.501 1.00 0.00 C ATOM 192 O ALA A 27 -3.869 2.404 -5.449 1.00 0.00 O ATOM 193 CB ALA A 27 -5.212 0.974 -2.702 1.00 0.00 C ATOM 0 H ALA A 27 -4.748 3.016 -1.226 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.257 1.749 -3.295 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -5.324 0.271 -3.528 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -4.789 0.458 -1.841 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -6.188 1.381 -2.437 1.00 0.00 H new ATOM 194 N THR A 28 -5.581 3.576 -4.529 1.00 0.00 N ATOM 195 CA THR A 28 -5.987 4.274 -5.804 1.00 0.00 C ATOM 196 C THR A 28 -4.827 5.137 -6.348 1.00 0.00 C ATOM 197 O THR A 28 -4.616 5.185 -7.548 1.00 0.00 O ATOM 198 CB THR A 28 -7.237 5.050 -5.564 1.00 0.00 C ATOM 199 OG1 THR A 28 -7.168 6.100 -4.606 1.00 0.00 O ATOM 200 CG2 THR A 28 -8.479 4.198 -5.080 1.00 0.00 C ATOM 0 H THR A 28 -6.122 3.851 -3.709 1.00 0.00 H new ATOM 0 HA THR A 28 -6.203 3.541 -6.581 1.00 0.00 H new ATOM 0 HB THR A 28 -7.363 5.446 -6.572 1.00 0.00 H new ATOM 0 HG1 THR A 28 -6.324 6.037 -4.111 1.00 0.00 H new ATOM 0 HG21 THR A 28 -9.336 4.855 -4.934 1.00 0.00 H new ATOM 0 HG22 THR A 28 -8.721 3.447 -5.833 1.00 0.00 H new ATOM 0 HG23 THR A 28 -8.237 3.704 -4.139 1.00 0.00 H new ATOM 201 N TYR A 29 -4.101 5.842 -5.454 1.00 0.00 N ATOM 202 CA TYR A 29 -2.992 6.777 -5.791 1.00 0.00 C ATOM 203 C TYR A 29 -1.653 6.112 -6.127 1.00 0.00 C ATOM 204 O TYR A 29 -1.005 6.591 -7.067 1.00 0.00 O ATOM 205 CB TYR A 29 -2.936 7.975 -4.802 1.00 0.00 C ATOM 206 CG TYR A 29 -4.016 8.998 -5.123 1.00 0.00 C ATOM 207 CD1 TYR A 29 -5.409 8.710 -5.052 1.00 0.00 C ATOM 208 CD2 TYR A 29 -3.550 10.320 -5.332 1.00 0.00 C ATOM 209 CE1 TYR A 29 -6.327 9.766 -5.163 1.00 0.00 C ATOM 210 CE2 TYR A 29 -4.499 11.367 -5.443 1.00 0.00 C ATOM 211 CZ TYR A 29 -5.871 11.081 -5.346 1.00 0.00 C ATOM 212 OH TYR A 29 -6.759 12.096 -5.427 1.00 0.00 O ATOM 0 H TYR A 29 -4.270 5.779 -4.450 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.240 7.215 -6.758 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -3.063 7.615 -3.781 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -1.955 8.448 -4.853 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -5.753 7.696 -4.915 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -2.492 10.526 -5.405 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -7.387 9.566 -5.107 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -4.168 12.383 -5.602 1.00 0.00 H new ATOM 0 HH TYR A 29 -6.279 12.941 -5.552 1.00 0.00 H new ATOM 213 N THR A 30 -1.244 5.025 -5.478 1.00 0.00 N ATOM 214 CA THR A 30 0.082 4.431 -5.774 1.00 0.00 C ATOM 215 C THR A 30 0.077 3.030 -6.417 1.00 0.00 C ATOM 216 O THR A 30 1.109 2.383 -6.523 1.00 0.00 O ATOM 217 CB THR A 30 1.029 4.443 -4.565 1.00 0.00 C ATOM 218 OG1 THR A 30 0.505 3.585 -3.532 1.00 0.00 O ATOM 219 CG2 THR A 30 1.262 5.857 -4.048 1.00 0.00 C ATOM 0 H THR A 30 -1.784 4.540 -4.762 1.00 0.00 H new ATOM 0 HA THR A 30 0.461 5.106 -6.542 1.00 0.00 H new ATOM 0 HB THR A 30 2.000 4.061 -4.881 1.00 0.00 H new ATOM 0 HG1 THR A 30 0.680 2.649 -3.764 1.00 0.00 H new ATOM 0 HG21 THR A 30 1.937 5.825 -3.193 1.00 0.00 H new ATOM 0 HG22 THR A 30 1.705 6.465 -4.837 1.00 0.00 H new ATOM 0 HG23 THR A 30 0.311 6.294 -3.744 1.00 0.00 H new ATOM 220 N GLY A 31 -1.101 2.617 -6.867 1.00 0.00 N ATOM 221 CA GLY A 31 -1.298 1.358 -7.615 1.00 0.00 C ATOM 222 C GLY A 31 -0.960 0.115 -6.764 1.00 0.00 C ATOM 223 O GLY A 31 -0.182 -0.750 -7.182 1.00 0.00 O ATOM 0 H GLY A 31 -1.963 3.144 -6.727 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.333 1.295 -7.951 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -0.673 1.366 -8.508 1.00 0.00 H new ATOM 224 N CYS A 32 -1.614 0.032 -5.612 1.00 0.00 N ATOM 225 CA CYS A 32 -1.452 -1.104 -4.656 1.00 0.00 C ATOM 226 C CYS A 32 -2.816 -1.739 -4.551 1.00 0.00 C ATOM 227 O CYS A 32 -3.857 -1.125 -4.807 1.00 0.00 O ATOM 228 CB CYS A 32 -1.005 -0.577 -3.309 1.00 0.00 C ATOM 229 SG CYS A 32 0.609 0.292 -3.408 1.00 0.00 S ATOM 0 H CYS A 32 -2.276 0.740 -5.296 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.703 -1.822 -4.989 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.760 0.105 -2.918 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.928 -1.405 -2.604 1.00 0.00 H new ATOM 230 N ILE A 33 -2.797 -2.967 -4.054 1.00 0.00 N ATOM 231 CA ILE A 33 -4.015 -3.743 -3.879 1.00 0.00 C ATOM 232 C ILE A 33 -4.237 -4.135 -2.385 1.00 0.00 C ATOM 233 O ILE A 33 -3.432 -4.892 -1.823 1.00 0.00 O ATOM 234 CB ILE A 33 -4.144 -4.928 -4.830 1.00 0.00 C ATOM 235 CG1 ILE A 33 -2.882 -5.847 -4.824 1.00 0.00 C ATOM 236 CG2 ILE A 33 -4.117 -4.560 -6.299 1.00 0.00 C ATOM 237 CD1 ILE A 33 -3.155 -7.368 -5.000 1.00 0.00 C ATOM 0 H ILE A 33 -1.946 -3.449 -3.764 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.832 -3.081 -4.165 1.00 0.00 H new ATOM 0 HB ILE A 33 -5.077 -5.370 -4.479 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.214 -5.522 -5.622 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.351 -5.698 -3.884 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -4.214 -5.463 -6.902 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -4.944 -3.885 -6.520 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -3.173 -4.067 -6.533 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.211 -7.912 -4.981 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -3.793 -7.719 -4.189 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -3.654 -7.540 -5.954 1.00 0.00 H new ATOM 238 N ILE A 34 -5.221 -3.513 -1.744 1.00 0.00 N ATOM 239 CA ILE A 34 -5.542 -3.747 -0.313 1.00 0.00 C ATOM 240 C ILE A 34 -6.417 -5.027 -0.302 1.00 0.00 C ATOM 241 O ILE A 34 -7.549 -5.008 -0.792 1.00 0.00 O ATOM 242 CB ILE A 34 -6.095 -2.511 0.341 1.00 0.00 C ATOM 243 CG1 ILE A 34 -4.996 -1.480 0.535 1.00 0.00 C ATOM 244 CG2 ILE A 34 -6.779 -2.890 1.733 1.00 0.00 C ATOM 245 CD1 ILE A 34 -5.464 -0.090 0.991 1.00 0.00 C ATOM 0 H ILE A 34 -5.829 -2.827 -2.191 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.674 -3.934 0.319 1.00 0.00 H new ATOM 0 HB ILE A 34 -6.855 -2.074 -0.307 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.287 -1.864 1.269 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.454 -1.371 -0.405 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.177 -1.989 2.200 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -7.590 -3.597 1.559 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.038 -3.343 2.391 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.601 0.567 1.099 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.147 0.325 0.250 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.977 -0.175 1.949 1.00 0.00 H new ATOM 246 N ILE A 35 -5.854 -6.134 0.165 1.00 0.00 N ATOM 247 CA ILE A 35 -6.457 -7.485 -0.022 1.00 0.00 C ATOM 248 C ILE A 35 -6.649 -8.222 1.301 1.00 0.00 C ATOM 249 O ILE A 35 -5.732 -8.305 2.112 1.00 0.00 O ATOM 250 CB ILE A 35 -5.702 -8.247 -1.130 1.00 0.00 C ATOM 251 CG1 ILE A 35 -4.188 -8.148 -1.045 1.00 0.00 C ATOM 252 CG2 ILE A 35 -6.000 -7.784 -2.567 1.00 0.00 C ATOM 253 CD1 ILE A 35 -3.553 -9.380 -0.388 1.00 0.00 C ATOM 0 H ILE A 35 -4.975 -6.142 0.682 1.00 0.00 H new ATOM 0 HA ILE A 35 -7.480 -7.391 -0.386 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.069 -9.256 -0.943 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -3.779 -8.024 -2.048 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -3.917 -7.258 -0.478 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -5.420 -8.382 -3.270 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -7.063 -7.908 -2.776 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -5.729 -6.734 -2.674 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -2.471 -9.256 -0.353 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -3.938 -9.491 0.625 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -3.798 -10.269 -0.969 1.00 0.00 H new ATOM 254 N PRO A 36 -7.866 -8.780 1.512 1.00 0.00 N ATOM 255 CA PRO A 36 -8.300 -9.411 2.784 1.00 0.00 C ATOM 256 C PRO A 36 -7.401 -10.482 3.407 1.00 0.00 C ATOM 257 O PRO A 36 -7.385 -10.646 4.622 1.00 0.00 O ATOM 258 CB PRO A 36 -9.651 -10.028 2.464 1.00 0.00 C ATOM 259 CG PRO A 36 -10.212 -9.088 1.399 1.00 0.00 C ATOM 260 CD PRO A 36 -8.988 -8.812 0.551 1.00 0.00 C ATOM 0 HA PRO A 36 -8.289 -8.629 3.543 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -9.551 -11.047 2.091 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.294 -10.072 3.343 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.011 -9.554 0.823 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -10.622 -8.176 1.834 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.844 -9.588 -0.201 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.080 -7.866 0.018 1.00 0.00 H new ATOM 261 N GLY A 37 -6.683 -11.155 2.516 1.00 0.00 N ATOM 262 CA GLY A 37 -5.737 -12.252 2.785 1.00 0.00 C ATOM 263 C GLY A 37 -4.742 -12.070 3.947 1.00 0.00 C ATOM 264 O GLY A 37 -4.008 -13.008 4.297 1.00 0.00 O ATOM 0 H GLY A 37 -6.744 -10.942 1.520 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.316 -13.155 2.978 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.162 -12.430 1.876 1.00 0.00 H new ATOM 265 N ALA A 38 -4.523 -10.815 4.338 1.00 0.00 N ATOM 266 CA ALA A 38 -3.652 -10.327 5.439 1.00 0.00 C ATOM 267 C ALA A 38 -2.149 -10.403 5.150 1.00 0.00 C ATOM 268 O ALA A 38 -1.307 -9.840 5.852 1.00 0.00 O ATOM 269 CB ALA A 38 -3.979 -11.001 6.774 1.00 0.00 C ATOM 0 H ALA A 38 -4.982 -10.039 3.862 1.00 0.00 H new ATOM 0 HA ALA A 38 -3.887 -9.265 5.513 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -3.318 -10.613 7.549 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -5.014 -10.792 7.043 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.838 -12.078 6.682 1.00 0.00 H new ATOM 270 N THR A 39 -1.889 -10.913 3.951 1.00 0.00 N ATOM 271 CA THR A 39 -0.516 -11.060 3.366 1.00 0.00 C ATOM 272 C THR A 39 -0.622 -10.936 1.856 1.00 0.00 C ATOM 273 O THR A 39 -1.678 -11.131 1.237 1.00 0.00 O ATOM 274 CB THR A 39 0.135 -12.305 3.931 1.00 0.00 C ATOM 275 OG1 THR A 39 1.545 -12.090 3.954 1.00 0.00 O ATOM 276 CG2 THR A 39 -0.024 -13.607 3.083 1.00 0.00 C ATOM 0 H THR A 39 -2.624 -11.249 3.329 1.00 0.00 H new ATOM 0 HA THR A 39 0.172 -10.264 3.652 1.00 0.00 H new ATOM 0 HB THR A 39 -0.354 -12.454 4.894 1.00 0.00 H new ATOM 0 HG1 THR A 39 1.991 -12.883 4.318 1.00 0.00 H new ATOM 0 HG21 THR A 39 0.482 -14.432 3.585 1.00 0.00 H new ATOM 0 HG22 THR A 39 -1.083 -13.843 2.974 1.00 0.00 H new ATOM 0 HG23 THR A 39 0.418 -13.456 2.098 1.00 0.00 H new ATOM 277 N CYS A 40 0.557 -10.814 1.299 1.00 0.00 N ATOM 278 CA CYS A 40 0.792 -10.337 -0.069 1.00 0.00 C ATOM 279 C CYS A 40 1.171 -11.430 -1.089 1.00 0.00 C ATOM 280 O CYS A 40 1.953 -12.342 -0.798 1.00 0.00 O ATOM 281 CB CYS A 40 1.787 -9.236 -0.022 1.00 0.00 C ATOM 282 SG CYS A 40 1.263 -7.729 0.868 1.00 0.00 S ATOM 0 H CYS A 40 1.419 -11.049 1.791 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.161 -9.969 -0.450 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.697 -9.613 0.445 1.00 0.00 H new ATOM 0 HB3 CYS A 40 2.045 -8.960 -1.045 1.00 0.00 H new ATOM 283 N PRO A 41 0.675 -11.258 -2.321 1.00 0.00 N ATOM 284 CA PRO A 41 1.037 -12.057 -3.513 1.00 0.00 C ATOM 285 C PRO A 41 2.542 -11.952 -3.778 1.00 0.00 C ATOM 286 O PRO A 41 3.104 -10.864 -3.647 1.00 0.00 O ATOM 287 CB PRO A 41 0.285 -11.400 -4.661 1.00 0.00 C ATOM 288 CG PRO A 41 -0.927 -10.763 -4.013 1.00 0.00 C ATOM 289 CD PRO A 41 -0.394 -10.303 -2.660 1.00 0.00 C ATOM 0 HA PRO A 41 0.790 -13.111 -3.389 1.00 0.00 H new ATOM 0 HB2 PRO A 41 0.902 -10.656 -5.164 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -0.007 -12.132 -5.413 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -1.307 -9.928 -4.602 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -1.746 -11.474 -3.903 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -0.010 -9.284 -2.714 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -1.180 -10.308 -1.905 1.00 0.00 H new ATOM 290 N GLY A 42 3.070 -12.993 -4.413 1.00 0.00 N ATOM 291 CA GLY A 42 4.480 -13.085 -4.847 1.00 0.00 C ATOM 292 C GLY A 42 4.974 -11.933 -5.747 1.00 0.00 C ATOM 293 O GLY A 42 6.152 -11.610 -5.775 1.00 0.00 O ATOM 0 H GLY A 42 2.525 -13.822 -4.651 1.00 0.00 H new ATOM 0 HA2 GLY A 42 5.113 -13.127 -3.961 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.617 -14.025 -5.382 1.00 0.00 H new ATOM 294 N ASP A 43 4.030 -11.291 -6.430 1.00 0.00 N ATOM 295 CA ASP A 43 4.295 -10.132 -7.302 1.00 0.00 C ATOM 296 C ASP A 43 3.912 -8.751 -6.726 1.00 0.00 C ATOM 297 O ASP A 43 4.136 -7.735 -7.371 1.00 0.00 O ATOM 298 CB ASP A 43 3.580 -10.328 -8.679 1.00 0.00 C ATOM 299 CG ASP A 43 2.051 -10.315 -8.618 1.00 0.00 C ATOM 300 OD1 ASP A 43 1.501 -10.897 -7.654 1.00 0.00 O ATOM 301 OD2 ASP A 43 1.441 -9.697 -9.523 1.00 0.00 O ATOM 0 H ASP A 43 3.046 -11.558 -6.399 1.00 0.00 H new ATOM 0 HA ASP A 43 5.380 -10.111 -7.405 1.00 0.00 H new ATOM 0 HB2 ASP A 43 3.909 -9.541 -9.358 1.00 0.00 H new ATOM 0 HB3 ASP A 43 3.904 -11.276 -9.109 1.00 0.00 H new ATOM 302 N TYR A 44 3.296 -8.751 -5.541 1.00 0.00 N ATOM 303 CA TYR A 44 2.890 -7.491 -4.845 1.00 0.00 C ATOM 304 C TYR A 44 3.439 -7.447 -3.406 1.00 0.00 C ATOM 305 O TYR A 44 2.894 -6.749 -2.541 1.00 0.00 O ATOM 306 CB TYR A 44 1.389 -7.251 -4.941 1.00 0.00 C ATOM 307 CG TYR A 44 0.863 -6.456 -6.115 1.00 0.00 C ATOM 308 CD1 TYR A 44 0.842 -7.097 -7.340 1.00 0.00 C ATOM 309 CD2 TYR A 44 0.260 -5.205 -5.905 1.00 0.00 C ATOM 310 CE1 TYR A 44 0.248 -6.465 -8.457 1.00 0.00 C ATOM 311 CE2 TYR A 44 -0.329 -4.547 -7.003 1.00 0.00 C ATOM 312 CZ TYR A 44 -0.335 -5.177 -8.267 1.00 0.00 C ATOM 313 OH TYR A 44 -0.843 -4.511 -9.331 1.00 0.00 O ATOM 0 H TYR A 44 3.060 -9.601 -5.030 1.00 0.00 H new ATOM 0 HA TYR A 44 3.349 -6.650 -5.365 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.897 -8.224 -4.951 1.00 0.00 H new ATOM 0 HB3 TYR A 44 1.074 -6.744 -4.029 1.00 0.00 H new ATOM 0 HD1 TYR A 44 1.279 -8.079 -7.444 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.248 -4.757 -4.922 1.00 0.00 H new ATOM 0 HE1 TYR A 44 0.236 -6.943 -9.425 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.772 -3.570 -6.879 1.00 0.00 H new ATOM 0 HH TYR A 44 -1.204 -3.649 -9.035 1.00 0.00 H new ATOM 314 N ALA A 45 4.583 -8.107 -3.178 1.00 0.00 N ATOM 315 CA ALA A 45 5.146 -8.178 -1.840 1.00 0.00 C ATOM 316 C ALA A 45 6.397 -7.365 -1.500 1.00 0.00 C ATOM 317 O ALA A 45 7.543 -7.779 -1.687 1.00 0.00 O ATOM 318 CB ALA A 45 5.309 -9.663 -1.403 1.00 0.00 C ATOM 0 H ALA A 45 5.123 -8.590 -3.896 1.00 0.00 H new ATOM 0 HA ALA A 45 4.394 -7.652 -1.252 1.00 0.00 H new ATOM 0 HB1 ALA A 45 5.732 -9.703 -0.399 1.00 0.00 H new ATOM 0 HB2 ALA A 45 4.335 -10.152 -1.406 1.00 0.00 H new ATOM 0 HB3 ALA A 45 5.975 -10.176 -2.097 1.00 0.00 H new ATOM 319 N ASN A 46 6.104 -6.098 -1.200 1.00 0.00 N ATOM 320 CA ASN A 46 7.114 -5.102 -0.791 1.00 0.00 C ATOM 321 C ASN A 46 7.311 -5.076 0.738 1.00 0.00 C ATOM 322 O ASN A 46 6.321 -5.355 1.443 1.00 0.00 O ATOM 323 CB ASN A 46 6.721 -3.744 -1.335 1.00 0.00 C ATOM 324 CG ASN A 46 6.648 -3.624 -2.873 1.00 0.00 C ATOM 325 OD1 ASN A 46 6.109 -2.678 -3.428 1.00 0.00 O ATOM 326 ND2 ASN A 46 7.310 -4.507 -3.589 1.00 0.00 N ATOM 327 OXT ASN A 46 8.458 -4.790 1.161 1.00 0.00 O ATOM 0 H ASN A 46 5.155 -5.725 -1.232 1.00 0.00 H new ATOM 0 HA ASN A 46 8.079 -5.384 -1.212 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.747 -3.478 -0.923 1.00 0.00 H new ATOM 0 HB3 ASN A 46 7.435 -3.007 -0.967 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.371 -4.400 -4.602 1.00 0.00 H new ATOM 0 HD22 ASN A 46 7.762 -5.299 -3.132 1.00 0.00 H new