USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 291 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 11 SER OG : rot -84:sc= 0.446 USER MOD Set 1.2: A 12 ASN : amide:sc= 0.936 K(o=1.4,f=0.58) USER MOD Single : A 2 THR OG1 : rot 40:sc= 0.873 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot -178:sc= -0.416 USER MOD Single : A 28 THR OG1 : rot 95:sc= 0.834 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -102:sc= 1.22 USER MOD Single : A 44 TYR OH : rot -148:sc= 0.355 USER MOD Single : A 46 ASN : amide:sc= -0.405 X(o=-0.4,f=-0.4) USER MOD ----------------------------------------------------------------- ATOM 16 N THR A 2 -4.936 -4.783 2.736 1.00 0.00 N ATOM 17 CA THR A 2 -4.112 -4.041 1.739 1.00 0.00 C ATOM 18 C THR A 2 -2.978 -4.930 1.222 1.00 0.00 C ATOM 19 O THR A 2 -2.494 -5.804 1.915 1.00 0.00 O ATOM 20 CB THR A 2 -3.547 -2.843 2.504 1.00 0.00 C ATOM 21 OG1 THR A 2 -4.439 -2.493 3.553 1.00 0.00 O ATOM 22 CG2 THR A 2 -3.384 -1.657 1.552 1.00 0.00 C ATOM 0 HA THR A 2 -4.694 -3.733 0.871 1.00 0.00 H new ATOM 0 HB THR A 2 -2.575 -3.103 2.923 1.00 0.00 H new ATOM 0 HG1 THR A 2 -4.792 -3.308 3.968 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.981 -0.804 2.099 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.700 -1.928 0.747 1.00 0.00 H new ATOM 0 HG23 THR A 2 -4.354 -1.393 1.131 1.00 0.00 H new ATOM 30 N CYS A 3 -2.551 -4.711 0.009 1.00 0.00 N ATOM 31 CA CYS A 3 -1.447 -5.540 -0.556 1.00 0.00 C ATOM 32 C CYS A 3 -0.604 -4.708 -1.524 1.00 0.00 C ATOM 33 O CYS A 3 -1.027 -4.393 -2.619 1.00 0.00 O ATOM 34 CB CYS A 3 -2.148 -6.680 -1.296 1.00 0.00 C ATOM 35 SG CYS A 3 -2.447 -8.046 -0.148 1.00 0.00 S ATOM 0 H CYS A 3 -2.918 -3.994 -0.616 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.771 -5.910 0.215 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.091 -6.330 -1.716 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.534 -7.019 -2.130 1.00 0.00 H new ATOM 40 N CYS A 4 0.585 -4.346 -1.128 1.00 0.00 N ATOM 41 CA CYS A 4 1.455 -3.531 -2.025 1.00 0.00 C ATOM 42 C CYS A 4 2.485 -4.420 -2.720 1.00 0.00 C ATOM 43 O CYS A 4 2.695 -5.551 -2.327 1.00 0.00 O ATOM 44 CB CYS A 4 2.160 -2.544 -1.098 1.00 0.00 C ATOM 45 SG CYS A 4 0.943 -1.752 -0.017 1.00 0.00 S ATOM 0 H CYS A 4 0.993 -4.579 -0.222 1.00 0.00 H new ATOM 0 HA CYS A 4 0.882 -3.032 -2.806 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.910 -3.063 -0.500 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.686 -1.790 -1.684 1.00 0.00 H new ATOM 50 N PRO A 5 3.106 -3.870 -3.725 1.00 0.00 N ATOM 51 CA PRO A 5 4.141 -4.616 -4.475 1.00 0.00 C ATOM 52 C PRO A 5 5.405 -4.775 -3.624 1.00 0.00 C ATOM 53 O PRO A 5 5.346 -4.790 -2.411 1.00 0.00 O ATOM 54 CB PRO A 5 4.391 -3.743 -5.706 1.00 0.00 C ATOM 55 CG PRO A 5 3.974 -2.366 -5.304 1.00 0.00 C ATOM 56 CD PRO A 5 2.904 -2.515 -4.254 1.00 0.00 C ATOM 0 HA PRO A 5 3.840 -5.628 -4.744 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.441 -3.766 -5.998 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.814 -4.095 -6.561 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.823 -1.806 -4.912 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.596 -1.812 -6.163 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.006 -1.763 -3.472 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.908 -2.398 -4.681 1.00 0.00 H new ATOM 64 N SER A 6 6.536 -4.911 -4.262 1.00 0.00 N ATOM 65 CA SER A 6 7.828 -5.089 -3.525 1.00 0.00 C ATOM 66 C SER A 6 7.809 -4.367 -2.173 1.00 0.00 C ATOM 67 O SER A 6 7.146 -3.364 -1.998 1.00 0.00 O ATOM 68 CB SER A 6 8.891 -4.479 -4.439 1.00 0.00 C ATOM 69 OG SER A 6 9.771 -3.670 -3.667 1.00 0.00 O ATOM 0 H SER A 6 6.624 -4.907 -5.278 1.00 0.00 H new ATOM 0 HA SER A 6 8.019 -6.139 -3.304 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.451 -5.268 -4.941 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.417 -3.880 -5.217 1.00 0.00 H new ATOM 0 HG SER A 6 10.454 -3.280 -4.252 1.00 0.00 H new ATOM 75 N ILE A 7 8.534 -4.880 -1.215 1.00 0.00 N ATOM 76 CA ILE A 7 8.565 -4.241 0.132 1.00 0.00 C ATOM 77 C ILE A 7 8.808 -2.733 0.009 1.00 0.00 C ATOM 78 O ILE A 7 8.051 -1.934 0.521 1.00 0.00 O ATOM 79 CB ILE A 7 9.731 -4.912 0.856 1.00 0.00 C ATOM 80 CG1 ILE A 7 9.324 -6.328 1.272 1.00 0.00 C ATOM 81 CG2 ILE A 7 10.096 -4.100 2.100 1.00 0.00 C ATOM 82 CD1 ILE A 7 10.293 -7.340 0.661 1.00 0.00 C ATOM 0 H ILE A 7 9.108 -5.718 -1.308 1.00 0.00 H new ATOM 0 HA ILE A 7 7.622 -4.363 0.665 1.00 0.00 H new ATOM 0 HB ILE A 7 10.593 -4.961 0.190 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.329 -6.414 2.359 1.00 0.00 H new ATOM 0 HG13 ILE A 7 8.307 -6.537 0.941 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.928 -4.579 2.616 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.385 -3.091 1.804 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.236 -4.050 2.767 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.002 -8.348 0.958 1.00 0.00 H new ATOM 0 HD12 ILE A 7 10.265 -7.260 -0.426 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.304 -7.135 1.014 1.00 0.00 H new ATOM 94 N VAL A 8 9.859 -2.343 -0.660 1.00 0.00 N ATOM 95 CA VAL A 8 10.153 -0.887 -0.811 1.00 0.00 C ATOM 96 C VAL A 8 8.861 -0.108 -1.074 1.00 0.00 C ATOM 97 O VAL A 8 8.532 0.822 -0.364 1.00 0.00 O ATOM 98 CB VAL A 8 11.089 -0.795 -2.014 1.00 0.00 C ATOM 99 CG1 VAL A 8 11.345 0.676 -2.352 1.00 0.00 C ATOM 100 CG2 VAL A 8 12.417 -1.476 -1.678 1.00 0.00 C ATOM 0 H VAL A 8 10.528 -2.969 -1.109 1.00 0.00 H new ATOM 0 HA VAL A 8 10.601 -0.462 0.087 1.00 0.00 H new ATOM 0 HB VAL A 8 10.630 -1.290 -2.869 1.00 0.00 H new ATOM 0 HG11 VAL A 8 12.013 0.741 -3.211 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.400 1.165 -2.590 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.804 1.171 -1.497 1.00 0.00 H new ATOM 0 HG21 VAL A 8 13.086 -1.411 -2.536 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.874 -0.979 -0.822 1.00 0.00 H new ATOM 0 HG23 VAL A 8 12.238 -2.524 -1.436 1.00 0.00 H new ATOM 110 N ALA A 9 8.125 -0.482 -2.084 1.00 0.00 N ATOM 111 CA ALA A 9 6.855 0.238 -2.382 1.00 0.00 C ATOM 112 C ALA A 9 5.976 0.287 -1.130 1.00 0.00 C ATOM 113 O ALA A 9 5.369 1.293 -0.823 1.00 0.00 O ATOM 114 CB ALA A 9 6.181 -0.582 -3.480 1.00 0.00 C ATOM 0 H ALA A 9 8.347 -1.253 -2.714 1.00 0.00 H new ATOM 0 HA ALA A 9 7.025 1.268 -2.694 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.236 -0.114 -3.755 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.832 -0.626 -4.353 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.994 -1.592 -3.116 1.00 0.00 H new ATOM 120 N ARG A 10 5.909 -0.794 -0.401 1.00 0.00 N ATOM 121 CA ARG A 10 5.076 -0.810 0.835 1.00 0.00 C ATOM 122 C ARG A 10 5.682 0.123 1.885 1.00 0.00 C ATOM 123 O ARG A 10 5.006 0.956 2.455 1.00 0.00 O ATOM 124 CB ARG A 10 5.111 -2.260 1.319 1.00 0.00 C ATOM 125 CG ARG A 10 4.428 -2.362 2.683 1.00 0.00 C ATOM 126 CD ARG A 10 2.929 -2.607 2.488 1.00 0.00 C ATOM 127 NE ARG A 10 2.581 -3.658 3.481 1.00 0.00 N ATOM 128 CZ ARG A 10 1.447 -3.596 4.126 1.00 0.00 C ATOM 129 NH1 ARG A 10 1.260 -2.674 5.030 1.00 0.00 N ATOM 130 NH2 ARG A 10 0.501 -4.455 3.865 1.00 0.00 N ATOM 0 H ARG A 10 6.395 -1.666 -0.608 1.00 0.00 H new ATOM 0 HA ARG A 10 4.057 -0.468 0.654 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.608 -2.906 0.600 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.142 -2.605 1.391 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.868 -3.174 3.262 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.586 -1.445 3.250 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.354 -1.697 2.658 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.711 -2.936 1.472 1.00 0.00 H new ATOM 0 HE ARG A 10 3.228 -4.427 3.658 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.999 -2.001 5.233 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.374 -2.626 5.534 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.647 -5.175 3.157 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.385 -4.407 4.369 1.00 0.00 H new ATOM 144 N SER A 11 6.955 -0.005 2.141 1.00 0.00 N ATOM 145 CA SER A 11 7.602 0.880 3.150 1.00 0.00 C ATOM 146 C SER A 11 7.205 2.336 2.899 1.00 0.00 C ATOM 147 O SER A 11 6.990 3.100 3.820 1.00 0.00 O ATOM 148 CB SER A 11 9.103 0.688 2.941 1.00 0.00 C ATOM 149 OG SER A 11 9.605 1.752 2.144 1.00 0.00 O ATOM 0 H SER A 11 7.574 -0.683 1.696 1.00 0.00 H new ATOM 0 HA SER A 11 7.301 0.638 4.169 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.616 0.665 3.903 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.295 -0.268 2.454 1.00 0.00 H new ATOM 0 HG SER A 11 9.464 1.546 1.196 1.00 0.00 H new ATOM 155 N ASN A 12 7.104 2.727 1.658 1.00 0.00 N ATOM 156 CA ASN A 12 6.717 4.133 1.347 1.00 0.00 C ATOM 157 C ASN A 12 5.242 4.360 1.695 1.00 0.00 C ATOM 158 O ASN A 12 4.878 5.372 2.260 1.00 0.00 O ATOM 159 CB ASN A 12 6.947 4.286 -0.157 1.00 0.00 C ATOM 160 CG ASN A 12 8.429 4.563 -0.423 1.00 0.00 C ATOM 161 OD1 ASN A 12 8.822 5.695 -0.618 1.00 0.00 O ATOM 162 ND2 ASN A 12 9.273 3.567 -0.438 1.00 0.00 N ATOM 0 H ASN A 12 7.273 2.134 0.846 1.00 0.00 H new ATOM 0 HA ASN A 12 7.294 4.859 1.919 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.637 3.380 -0.677 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.338 5.102 -0.547 1.00 0.00 H new ATOM 0 HD21 ASN A 12 10.263 3.740 -0.614 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.943 2.616 -0.274 1.00 0.00 H new ATOM 169 N PHE A 13 4.392 3.424 1.367 1.00 0.00 N ATOM 170 CA PHE A 13 2.945 3.590 1.686 1.00 0.00 C ATOM 171 C PHE A 13 2.787 4.126 3.114 1.00 0.00 C ATOM 172 O PHE A 13 2.037 5.051 3.360 1.00 0.00 O ATOM 173 CB PHE A 13 2.345 2.185 1.561 1.00 0.00 C ATOM 174 CG PHE A 13 1.041 2.116 2.321 1.00 0.00 C ATOM 175 CD1 PHE A 13 -0.020 2.959 1.971 1.00 0.00 C ATOM 176 CD2 PHE A 13 0.898 1.212 3.380 1.00 0.00 C ATOM 177 CE1 PHE A 13 -1.225 2.898 2.681 1.00 0.00 C ATOM 178 CE2 PHE A 13 -0.309 1.150 4.088 1.00 0.00 C ATOM 179 CZ PHE A 13 -1.370 1.994 3.740 1.00 0.00 C ATOM 0 H PHE A 13 4.636 2.554 0.893 1.00 0.00 H new ATOM 0 HA PHE A 13 2.448 4.298 1.023 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.178 1.943 0.511 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.044 1.445 1.951 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.091 3.656 1.154 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.718 0.563 3.651 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.044 3.549 2.411 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -0.421 0.450 4.903 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.300 1.948 4.288 1.00 0.00 H new ATOM 189 N ASN A 14 3.492 3.557 4.052 1.00 0.00 N ATOM 190 CA ASN A 14 3.387 4.041 5.458 1.00 0.00 C ATOM 191 C ASN A 14 4.023 5.427 5.562 1.00 0.00 C ATOM 192 O ASN A 14 3.433 6.358 6.075 1.00 0.00 O ATOM 193 CB ASN A 14 4.167 3.023 6.291 1.00 0.00 C ATOM 194 CG ASN A 14 3.245 1.864 6.671 1.00 0.00 C ATOM 195 OD1 ASN A 14 2.634 1.877 7.721 1.00 0.00 O ATOM 196 ND2 ASN A 14 3.117 0.852 5.855 1.00 0.00 N ATOM 0 H ASN A 14 4.135 2.779 3.907 1.00 0.00 H new ATOM 0 HA ASN A 14 2.356 4.128 5.800 1.00 0.00 H new ATOM 0 HB2 ASN A 14 5.021 2.652 5.725 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.562 3.498 7.189 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.505 0.074 6.100 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.629 0.840 4.973 1.00 0.00 H new ATOM 203 N VAL A 15 5.218 5.570 5.063 1.00 0.00 N ATOM 204 CA VAL A 15 5.892 6.894 5.112 1.00 0.00 C ATOM 205 C VAL A 15 4.949 7.959 4.536 1.00 0.00 C ATOM 206 O VAL A 15 4.779 9.025 5.094 1.00 0.00 O ATOM 207 CB VAL A 15 7.160 6.702 4.255 1.00 0.00 C ATOM 208 CG1 VAL A 15 7.180 7.667 3.062 1.00 0.00 C ATOM 209 CG2 VAL A 15 8.396 6.946 5.123 1.00 0.00 C ATOM 0 H VAL A 15 5.757 4.825 4.623 1.00 0.00 H new ATOM 0 HA VAL A 15 6.148 7.229 6.117 1.00 0.00 H new ATOM 0 HB VAL A 15 7.161 5.683 3.869 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.087 7.506 2.479 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.308 7.487 2.434 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.160 8.695 3.425 1.00 0.00 H new ATOM 0 HG21 VAL A 15 9.295 6.811 4.522 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.370 7.963 5.515 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.404 6.238 5.952 1.00 0.00 H new ATOM 219 N CYS A 16 4.331 7.666 3.424 1.00 0.00 N ATOM 220 CA CYS A 16 3.389 8.648 2.809 1.00 0.00 C ATOM 221 C CYS A 16 2.171 8.837 3.715 1.00 0.00 C ATOM 222 O CYS A 16 1.494 9.845 3.661 1.00 0.00 O ATOM 223 CB CYS A 16 2.967 8.023 1.479 1.00 0.00 C ATOM 224 SG CYS A 16 1.713 9.068 0.697 1.00 0.00 S ATOM 0 H CYS A 16 4.437 6.789 2.914 1.00 0.00 H new ATOM 0 HA CYS A 16 3.847 9.627 2.670 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.831 7.919 0.823 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.570 7.021 1.645 1.00 0.00 H new ATOM 229 N ARG A 17 1.884 7.871 4.545 1.00 0.00 N ATOM 230 CA ARG A 17 0.708 7.991 5.452 1.00 0.00 C ATOM 231 C ARG A 17 1.095 8.750 6.723 1.00 0.00 C ATOM 232 O ARG A 17 0.291 8.937 7.615 1.00 0.00 O ATOM 233 CB ARG A 17 0.316 6.551 5.785 1.00 0.00 C ATOM 234 CG ARG A 17 -1.188 6.479 6.053 1.00 0.00 C ATOM 235 CD ARG A 17 -1.844 5.550 5.032 1.00 0.00 C ATOM 236 NE ARG A 17 -3.304 5.663 5.298 1.00 0.00 N ATOM 237 CZ ARG A 17 -3.873 4.879 6.172 1.00 0.00 C ATOM 238 NH1 ARG A 17 -3.143 4.144 6.966 1.00 0.00 N ATOM 239 NH2 ARG A 17 -5.175 4.829 6.252 1.00 0.00 N ATOM 0 H ARG A 17 2.414 7.004 4.634 1.00 0.00 H new ATOM 0 HA ARG A 17 -0.113 8.541 4.992 1.00 0.00 H new ATOM 0 HB2 ARG A 17 0.581 5.891 4.959 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.869 6.206 6.659 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -1.371 6.113 7.063 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -1.627 7.474 5.990 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -1.603 5.850 4.012 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -1.498 4.523 5.152 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.861 6.355 4.796 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -2.126 4.182 6.904 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -3.590 3.532 7.649 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.746 5.402 5.632 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.621 4.216 6.935 1.00 0.00 H new ATOM 253 N LEU A 18 2.320 9.192 6.817 1.00 0.00 N ATOM 254 CA LEU A 18 2.747 9.938 8.034 1.00 0.00 C ATOM 255 C LEU A 18 1.907 11.213 8.197 1.00 0.00 C ATOM 256 O LEU A 18 1.369 11.458 9.258 1.00 0.00 O ATOM 257 CB LEU A 18 4.228 10.266 7.814 1.00 0.00 C ATOM 258 CG LEU A 18 4.650 11.395 8.756 1.00 0.00 C ATOM 259 CD1 LEU A 18 5.880 10.962 9.554 1.00 0.00 C ATOM 260 CD2 LEU A 18 4.988 12.642 7.937 1.00 0.00 C ATOM 0 H LEU A 18 3.041 9.069 6.106 1.00 0.00 H new ATOM 0 HA LEU A 18 2.605 9.358 8.946 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.838 9.381 7.995 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.395 10.562 6.778 1.00 0.00 H new ATOM 0 HG LEU A 18 3.833 11.620 9.442 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.180 11.767 10.225 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.641 10.073 10.138 1.00 0.00 H new ATOM 0 HD13 LEU A 18 6.697 10.737 8.869 1.00 0.00 H new ATOM 0 HD21 LEU A 18 5.289 13.447 8.607 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.805 12.417 7.251 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.112 12.952 7.368 1.00 0.00 H new ATOM 272 N PRO A 19 1.810 11.984 7.142 1.00 0.00 N ATOM 273 CA PRO A 19 1.012 13.233 7.197 1.00 0.00 C ATOM 274 C PRO A 19 -0.481 12.890 7.196 1.00 0.00 C ATOM 275 O PRO A 19 -0.879 11.814 7.596 1.00 0.00 O ATOM 276 CB PRO A 19 1.411 13.970 5.919 1.00 0.00 C ATOM 277 CG PRO A 19 1.865 12.901 4.981 1.00 0.00 C ATOM 278 CD PRO A 19 2.418 11.780 5.821 1.00 0.00 C ATOM 0 HA PRO A 19 1.192 13.830 8.091 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.570 14.526 5.506 1.00 0.00 H new ATOM 0 HB3 PRO A 19 2.206 14.690 6.111 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.036 12.549 4.367 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.626 13.283 4.300 1.00 0.00 H new ATOM 0 HD2 PRO A 19 2.155 10.806 5.408 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.506 11.821 5.873 1.00 0.00 H new ATOM 286 N GLY A 20 -1.310 13.790 6.747 1.00 0.00 N ATOM 287 CA GLY A 20 -2.773 13.504 6.719 1.00 0.00 C ATOM 288 C GLY A 20 -3.174 13.049 5.315 1.00 0.00 C ATOM 289 O GLY A 20 -3.937 13.705 4.634 1.00 0.00 O ATOM 0 H GLY A 20 -1.040 14.710 6.399 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.018 12.731 7.448 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.335 14.395 6.999 1.00 0.00 H new ATOM 293 N THR A 21 -2.663 11.931 4.874 1.00 0.00 N ATOM 294 CA THR A 21 -3.013 11.439 3.510 1.00 0.00 C ATOM 295 C THR A 21 -3.788 10.121 3.599 1.00 0.00 C ATOM 296 O THR A 21 -3.478 9.270 4.408 1.00 0.00 O ATOM 297 CB THR A 21 -1.670 11.221 2.811 1.00 0.00 C ATOM 298 OG1 THR A 21 -0.858 12.375 2.980 1.00 0.00 O ATOM 299 CG2 THR A 21 -1.903 10.973 1.320 1.00 0.00 C ATOM 0 H THR A 21 -2.019 11.338 5.398 1.00 0.00 H new ATOM 0 HA THR A 21 -3.647 12.143 2.971 1.00 0.00 H new ATOM 0 HB THR A 21 -1.169 10.356 3.246 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.009 12.249 2.507 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.945 10.818 0.823 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.526 10.088 1.191 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.404 11.836 0.881 1.00 0.00 H new ATOM 307 N PRO A 22 -4.774 10.001 2.752 1.00 0.00 N ATOM 308 CA PRO A 22 -5.608 8.778 2.722 1.00 0.00 C ATOM 309 C PRO A 22 -4.851 7.636 2.038 1.00 0.00 C ATOM 310 O PRO A 22 -3.933 7.859 1.272 1.00 0.00 O ATOM 311 CB PRO A 22 -6.823 9.194 1.899 1.00 0.00 C ATOM 312 CG PRO A 22 -6.348 10.322 1.037 1.00 0.00 C ATOM 313 CD PRO A 22 -5.200 10.988 1.754 1.00 0.00 C ATOM 0 HA PRO A 22 -5.876 8.415 3.714 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.191 8.365 1.295 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.645 9.509 2.542 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.029 9.952 0.063 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.154 11.034 0.859 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.390 11.233 1.067 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.512 11.920 2.225 1.00 0.00 H new ATOM 321 N GLU A 23 -5.226 6.416 2.306 1.00 0.00 N ATOM 322 CA GLU A 23 -4.525 5.264 1.669 1.00 0.00 C ATOM 323 C GLU A 23 -4.608 5.370 0.145 1.00 0.00 C ATOM 324 O GLU A 23 -3.610 5.343 -0.543 1.00 0.00 O ATOM 325 CB GLU A 23 -5.273 4.024 2.161 1.00 0.00 C ATOM 326 CG GLU A 23 -4.322 3.141 2.971 1.00 0.00 C ATOM 327 CD GLU A 23 -5.130 2.294 3.956 1.00 0.00 C ATOM 328 OE1 GLU A 23 -5.696 1.302 3.527 1.00 0.00 O ATOM 329 OE2 GLU A 23 -5.171 2.652 5.122 1.00 0.00 O ATOM 0 H GLU A 23 -5.987 6.166 2.938 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.467 5.232 1.927 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.124 4.319 2.775 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.671 3.466 1.313 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.750 2.496 2.304 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.604 3.759 3.510 1.00 0.00 H new ATOM 336 N ALA A 24 -5.794 5.487 -0.386 1.00 0.00 N ATOM 337 CA ALA A 24 -5.941 5.591 -1.867 1.00 0.00 C ATOM 338 C ALA A 24 -4.871 6.517 -2.452 1.00 0.00 C ATOM 339 O ALA A 24 -4.420 6.334 -3.564 1.00 0.00 O ATOM 340 CB ALA A 24 -7.333 6.185 -2.085 1.00 0.00 C ATOM 0 H ALA A 24 -6.667 5.515 0.140 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.823 4.624 -2.357 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.519 6.294 -3.154 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -8.083 5.523 -1.652 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.391 7.162 -1.605 1.00 0.00 H new ATOM 346 N LEU A 25 -4.468 7.516 -1.715 1.00 0.00 N ATOM 347 CA LEU A 25 -3.441 8.457 -2.228 1.00 0.00 C ATOM 348 C LEU A 25 -2.045 7.830 -2.153 1.00 0.00 C ATOM 349 O LEU A 25 -1.317 7.797 -3.126 1.00 0.00 O ATOM 350 CB LEU A 25 -3.546 9.660 -1.295 1.00 0.00 C ATOM 351 CG LEU A 25 -3.928 10.897 -2.104 1.00 0.00 C ATOM 352 CD1 LEU A 25 -5.430 11.148 -1.971 1.00 0.00 C ATOM 353 CD2 LEU A 25 -3.159 12.110 -1.575 1.00 0.00 C ATOM 0 H LEU A 25 -4.810 7.719 -0.776 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.597 8.722 -3.274 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.293 9.472 -0.523 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.596 9.824 -0.786 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.677 10.737 -3.153 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.704 12.031 -2.548 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.978 10.284 -2.347 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.681 11.308 -0.922 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.431 12.994 -2.152 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.409 12.270 -0.526 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.088 11.931 -1.669 1.00 0.00 H new ATOM 365 N CYS A 26 -1.664 7.331 -1.008 1.00 0.00 N ATOM 366 CA CYS A 26 -0.314 6.709 -0.881 1.00 0.00 C ATOM 367 C CYS A 26 -0.314 5.315 -1.513 1.00 0.00 C ATOM 368 O CYS A 26 0.696 4.841 -1.994 1.00 0.00 O ATOM 369 CB CYS A 26 -0.055 6.622 0.623 1.00 0.00 C ATOM 370 SG CYS A 26 -0.039 8.287 1.328 1.00 0.00 S ATOM 0 H CYS A 26 -2.227 7.327 -0.157 1.00 0.00 H new ATOM 0 HA CYS A 26 0.457 7.287 -1.391 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.827 6.020 1.102 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.898 6.127 0.811 1.00 0.00 H new ATOM 375 N ALA A 27 -1.441 4.659 -1.523 1.00 0.00 N ATOM 376 CA ALA A 27 -1.505 3.300 -2.132 1.00 0.00 C ATOM 377 C ALA A 27 -1.179 3.383 -3.626 1.00 0.00 C ATOM 378 O ALA A 27 -0.373 2.632 -4.138 1.00 0.00 O ATOM 379 CB ALA A 27 -2.946 2.837 -1.919 1.00 0.00 C ATOM 0 H ALA A 27 -2.320 5.004 -1.137 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.789 2.609 -1.686 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.074 1.840 -2.342 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.165 2.810 -0.852 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.628 3.530 -2.412 1.00 0.00 H new ATOM 385 N THR A 28 -1.793 4.297 -4.325 1.00 0.00 N ATOM 386 CA THR A 28 -1.510 4.435 -5.782 1.00 0.00 C ATOM 387 C THR A 28 -0.068 4.907 -5.984 1.00 0.00 C ATOM 388 O THR A 28 0.645 4.414 -6.835 1.00 0.00 O ATOM 389 CB THR A 28 -2.497 5.491 -6.283 1.00 0.00 C ATOM 390 OG1 THR A 28 -3.825 5.045 -6.045 1.00 0.00 O ATOM 391 CG2 THR A 28 -2.291 5.717 -7.782 1.00 0.00 C ATOM 0 H THR A 28 -2.478 4.954 -3.951 1.00 0.00 H new ATOM 0 HA THR A 28 -1.621 3.494 -6.320 1.00 0.00 H new ATOM 0 HB THR A 28 -2.328 6.428 -5.753 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.146 5.412 -5.195 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.995 6.470 -8.137 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.272 6.060 -7.962 1.00 0.00 H new ATOM 0 HG23 THR A 28 -2.459 4.782 -8.317 1.00 0.00 H new ATOM 399 N TYR A 29 0.367 5.856 -5.199 1.00 0.00 N ATOM 400 CA TYR A 29 1.763 6.357 -5.337 1.00 0.00 C ATOM 401 C TYR A 29 2.748 5.191 -5.230 1.00 0.00 C ATOM 402 O TYR A 29 3.839 5.234 -5.763 1.00 0.00 O ATOM 403 CB TYR A 29 1.951 7.325 -4.166 1.00 0.00 C ATOM 404 CG TYR A 29 3.152 8.205 -4.423 1.00 0.00 C ATOM 405 CD1 TYR A 29 4.435 7.646 -4.459 1.00 0.00 C ATOM 406 CD2 TYR A 29 2.981 9.580 -4.622 1.00 0.00 C ATOM 407 CE1 TYR A 29 5.548 8.463 -4.693 1.00 0.00 C ATOM 408 CE2 TYR A 29 4.094 10.396 -4.857 1.00 0.00 C ATOM 409 CZ TYR A 29 5.377 9.839 -4.893 1.00 0.00 C ATOM 410 OH TYR A 29 6.474 10.644 -5.121 1.00 0.00 O ATOM 0 H TYR A 29 -0.185 6.305 -4.468 1.00 0.00 H new ATOM 0 HA TYR A 29 1.940 6.840 -6.298 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.058 7.938 -4.041 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.087 6.768 -3.239 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.566 6.585 -4.306 1.00 0.00 H new ATOM 0 HD2 TYR A 29 1.991 10.011 -4.594 1.00 0.00 H new ATOM 0 HE1 TYR A 29 6.538 8.032 -4.719 1.00 0.00 H new ATOM 0 HE2 TYR A 29 3.962 11.457 -5.011 1.00 0.00 H new ATOM 0 HH TYR A 29 6.180 11.571 -5.240 1.00 0.00 H new ATOM 420 N THR A 30 2.368 4.147 -4.545 1.00 0.00 N ATOM 421 CA THR A 30 3.278 2.974 -4.403 1.00 0.00 C ATOM 422 C THR A 30 2.798 1.826 -5.293 1.00 0.00 C ATOM 423 O THR A 30 3.497 0.855 -5.502 1.00 0.00 O ATOM 424 CB THR A 30 3.189 2.581 -2.927 1.00 0.00 C ATOM 425 OG1 THR A 30 1.833 2.627 -2.508 1.00 0.00 O ATOM 426 CG2 THR A 30 4.021 3.552 -2.088 1.00 0.00 C ATOM 0 H THR A 30 1.466 4.055 -4.077 1.00 0.00 H new ATOM 0 HA THR A 30 4.301 3.204 -4.703 1.00 0.00 H new ATOM 0 HB THR A 30 3.575 1.570 -2.795 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.675 3.452 -2.003 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.957 3.271 -1.037 1.00 0.00 H new ATOM 0 HG22 THR A 30 5.061 3.513 -2.411 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.638 4.564 -2.217 1.00 0.00 H new ATOM 434 N GLY A 31 1.607 1.929 -5.819 1.00 0.00 N ATOM 435 CA GLY A 31 1.083 0.845 -6.695 1.00 0.00 C ATOM 436 C GLY A 31 0.361 -0.200 -5.842 1.00 0.00 C ATOM 437 O GLY A 31 0.081 -1.294 -6.289 1.00 0.00 O ATOM 0 H GLY A 31 0.975 2.718 -5.679 1.00 0.00 H new ATOM 0 HA2 GLY A 31 0.399 1.260 -7.435 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.902 0.379 -7.243 1.00 0.00 H new ATOM 441 N CYS A 32 0.058 0.126 -4.614 1.00 0.00 N ATOM 442 CA CYS A 32 -0.645 -0.853 -3.735 1.00 0.00 C ATOM 443 C CYS A 32 -2.137 -0.891 -4.075 1.00 0.00 C ATOM 444 O CYS A 32 -2.643 -0.049 -4.789 1.00 0.00 O ATOM 445 CB CYS A 32 -0.432 -0.336 -2.312 1.00 0.00 C ATOM 446 SG CYS A 32 -0.739 -1.676 -1.133 1.00 0.00 S ATOM 0 H CYS A 32 0.266 1.026 -4.182 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.264 -1.867 -3.860 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.585 0.038 -2.198 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.103 0.500 -2.113 1.00 0.00 H new ATOM 451 N ILE A 33 -2.846 -1.863 -3.567 1.00 0.00 N ATOM 452 CA ILE A 33 -4.306 -1.953 -3.861 1.00 0.00 C ATOM 453 C ILE A 33 -5.084 -2.281 -2.584 1.00 0.00 C ATOM 454 O ILE A 33 -4.535 -2.787 -1.625 1.00 0.00 O ATOM 455 CB ILE A 33 -4.439 -3.086 -4.880 1.00 0.00 C ATOM 456 CG1 ILE A 33 -3.646 -4.302 -4.398 1.00 0.00 C ATOM 457 CG2 ILE A 33 -3.889 -2.623 -6.231 1.00 0.00 C ATOM 458 CD1 ILE A 33 -4.065 -5.535 -5.201 1.00 0.00 C ATOM 0 H ILE A 33 -2.478 -2.598 -2.962 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.708 -1.015 -4.244 1.00 0.00 H new ATOM 0 HB ILE A 33 -5.489 -3.356 -4.987 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.577 -4.123 -4.517 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -3.825 -4.469 -3.336 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -3.983 -3.430 -6.958 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -4.453 -1.756 -6.576 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.839 -2.353 -6.123 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.500 -6.402 -4.858 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -5.130 -5.717 -5.059 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -3.863 -5.366 -6.259 1.00 0.00 H new ATOM 470 N ILE A 34 -6.356 -1.992 -2.563 1.00 0.00 N ATOM 471 CA ILE A 34 -7.165 -2.281 -1.344 1.00 0.00 C ATOM 472 C ILE A 34 -8.368 -3.162 -1.695 1.00 0.00 C ATOM 473 O ILE A 34 -9.184 -2.814 -2.526 1.00 0.00 O ATOM 474 CB ILE A 34 -7.632 -0.913 -0.849 1.00 0.00 C ATOM 475 CG1 ILE A 34 -6.415 -0.030 -0.566 1.00 0.00 C ATOM 476 CG2 ILE A 34 -8.446 -1.083 0.435 1.00 0.00 C ATOM 477 CD1 ILE A 34 -6.853 1.433 -0.476 1.00 0.00 C ATOM 0 H ILE A 34 -6.870 -1.569 -3.336 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.592 -2.818 -0.589 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.253 -0.445 -1.613 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.940 -0.336 0.366 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.674 -0.150 -1.356 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -8.778 -0.106 0.787 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -9.314 -1.711 0.235 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -7.826 -1.552 1.199 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.985 2.061 -0.274 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -7.308 1.735 -1.419 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -7.578 1.547 0.330 1.00 0.00 H new ATOM 489 N ILE A 35 -8.486 -4.298 -1.063 1.00 0.00 N ATOM 490 CA ILE A 35 -9.638 -5.199 -1.353 1.00 0.00 C ATOM 491 C ILE A 35 -10.372 -5.544 -0.053 1.00 0.00 C ATOM 492 O ILE A 35 -9.755 -5.716 0.979 1.00 0.00 O ATOM 493 CB ILE A 35 -9.017 -6.454 -1.967 1.00 0.00 C ATOM 494 CG1 ILE A 35 -7.931 -6.992 -1.032 1.00 0.00 C ATOM 495 CG2 ILE A 35 -8.397 -6.109 -3.322 1.00 0.00 C ATOM 496 CD1 ILE A 35 -7.572 -8.423 -1.433 1.00 0.00 C ATOM 0 H ILE A 35 -7.834 -4.641 -0.358 1.00 0.00 H new ATOM 0 HA ILE A 35 -10.367 -4.739 -2.021 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.789 -7.211 -2.105 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -7.047 -6.357 -1.082 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -8.282 -6.970 -0.000 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -7.955 -7.005 -3.758 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -9.169 -5.724 -3.988 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.625 -5.352 -3.187 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.799 -8.805 -0.766 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -8.458 -9.054 -1.360 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.203 -8.432 -2.459 1.00 0.00 H new ATOM 508 N PRO A 36 -11.670 -5.633 -0.150 1.00 0.00 N ATOM 509 CA PRO A 36 -12.499 -5.960 1.036 1.00 0.00 C ATOM 510 C PRO A 36 -12.320 -7.430 1.420 1.00 0.00 C ATOM 511 O PRO A 36 -12.803 -7.879 2.441 1.00 0.00 O ATOM 512 CB PRO A 36 -13.925 -5.691 0.560 1.00 0.00 C ATOM 513 CG PRO A 36 -13.869 -5.838 -0.927 1.00 0.00 C ATOM 514 CD PRO A 36 -12.480 -5.441 -1.356 1.00 0.00 C ATOM 0 HA PRO A 36 -12.234 -5.380 1.920 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -14.628 -6.398 1.001 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -14.255 -4.692 0.846 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -14.085 -6.865 -1.222 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -14.616 -5.205 -1.406 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -12.124 -6.060 -2.179 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -12.448 -4.407 -1.698 1.00 0.00 H new ATOM 553 N CYS A 40 -4.957 -12.653 -0.093 1.00 0.00 N ATOM 554 CA CYS A 40 -4.141 -11.994 -1.153 1.00 0.00 C ATOM 555 C CYS A 40 -3.208 -13.014 -1.812 1.00 0.00 C ATOM 556 O CYS A 40 -2.814 -13.985 -1.195 1.00 0.00 O ATOM 557 CB CYS A 40 -3.331 -10.924 -0.422 1.00 0.00 C ATOM 558 SG CYS A 40 -3.638 -9.310 -1.180 1.00 0.00 S ATOM 0 HA CYS A 40 -4.758 -11.569 -1.944 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.607 -10.901 0.632 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.268 -11.163 -0.468 1.00 0.00 H new ATOM 563 N PRO A 41 -2.888 -12.757 -3.050 1.00 0.00 N ATOM 564 CA PRO A 41 -1.990 -13.662 -3.808 1.00 0.00 C ATOM 565 C PRO A 41 -0.548 -13.520 -3.314 1.00 0.00 C ATOM 566 O PRO A 41 -0.278 -12.831 -2.350 1.00 0.00 O ATOM 567 CB PRO A 41 -2.122 -13.170 -5.247 1.00 0.00 C ATOM 568 CG PRO A 41 -2.541 -11.739 -5.132 1.00 0.00 C ATOM 569 CD PRO A 41 -3.326 -11.609 -3.852 1.00 0.00 C ATOM 0 HA PRO A 41 -2.247 -14.715 -3.696 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -1.178 -13.262 -5.784 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.860 -13.754 -5.797 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -1.671 -11.083 -5.119 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.149 -11.445 -5.988 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.115 -10.666 -3.348 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.400 -11.638 -4.037 1.00 0.00 H new ATOM 577 N GLY A 42 0.379 -14.168 -3.963 1.00 0.00 N ATOM 578 CA GLY A 42 1.802 -14.069 -3.526 1.00 0.00 C ATOM 579 C GLY A 42 2.585 -13.205 -4.514 1.00 0.00 C ATOM 580 O GLY A 42 3.798 -13.142 -4.473 1.00 0.00 O ATOM 0 H GLY A 42 0.214 -14.761 -4.776 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.856 -13.636 -2.527 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.245 -15.063 -3.467 1.00 0.00 H new ATOM 584 N ASP A 43 1.903 -12.536 -5.404 1.00 0.00 N ATOM 585 CA ASP A 43 2.610 -11.676 -6.395 1.00 0.00 C ATOM 586 C ASP A 43 2.452 -10.200 -6.020 1.00 0.00 C ATOM 587 O ASP A 43 3.198 -9.351 -6.469 1.00 0.00 O ATOM 588 CB ASP A 43 1.927 -11.968 -7.730 1.00 0.00 C ATOM 589 CG ASP A 43 0.415 -11.799 -7.579 1.00 0.00 C ATOM 590 OD1 ASP A 43 -0.020 -11.491 -6.480 1.00 0.00 O ATOM 591 OD2 ASP A 43 -0.284 -11.979 -8.562 1.00 0.00 O ATOM 0 H ASP A 43 0.886 -12.548 -5.487 1.00 0.00 H new ATOM 0 HA ASP A 43 3.680 -11.881 -6.433 1.00 0.00 H new ATOM 0 HB2 ASP A 43 2.304 -11.293 -8.498 1.00 0.00 H new ATOM 0 HB3 ASP A 43 2.159 -12.982 -8.055 1.00 0.00 H new ATOM 596 N TYR A 44 1.487 -9.887 -5.201 1.00 0.00 N ATOM 597 CA TYR A 44 1.280 -8.467 -4.797 1.00 0.00 C ATOM 598 C TYR A 44 1.127 -8.369 -3.277 1.00 0.00 C ATOM 599 O TYR A 44 0.720 -7.354 -2.749 1.00 0.00 O ATOM 600 CB TYR A 44 -0.012 -8.041 -5.494 1.00 0.00 C ATOM 601 CG TYR A 44 0.230 -6.771 -6.272 1.00 0.00 C ATOM 602 CD1 TYR A 44 1.252 -6.719 -7.228 1.00 0.00 C ATOM 603 CD2 TYR A 44 -0.568 -5.643 -6.040 1.00 0.00 C ATOM 604 CE1 TYR A 44 1.477 -5.542 -7.951 1.00 0.00 C ATOM 605 CE2 TYR A 44 -0.342 -4.465 -6.764 1.00 0.00 C ATOM 606 CZ TYR A 44 0.679 -4.415 -7.719 1.00 0.00 C ATOM 607 OH TYR A 44 0.900 -3.254 -8.432 1.00 0.00 O ATOM 0 H TYR A 44 0.832 -10.554 -4.793 1.00 0.00 H new ATOM 0 HA TYR A 44 2.121 -7.831 -5.074 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.354 -8.830 -6.163 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.800 -7.884 -4.758 1.00 0.00 H new ATOM 0 HD1 TYR A 44 1.867 -7.588 -7.408 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -1.357 -5.682 -5.303 1.00 0.00 H new ATOM 0 HE1 TYR A 44 2.266 -5.503 -8.688 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.956 -3.595 -6.585 1.00 0.00 H new ATOM 0 HH TYR A 44 0.678 -2.480 -7.874 1.00 0.00 H new ATOM 617 N ALA A 45 1.450 -9.417 -2.570 1.00 0.00 N ATOM 618 CA ALA A 45 1.321 -9.381 -1.085 1.00 0.00 C ATOM 619 C ALA A 45 2.653 -8.973 -0.449 1.00 0.00 C ATOM 620 O ALA A 45 3.472 -9.805 -0.114 1.00 0.00 O ATOM 621 CB ALA A 45 0.950 -10.810 -0.685 1.00 0.00 C ATOM 0 H ALA A 45 1.797 -10.295 -2.955 1.00 0.00 H new ATOM 0 HA ALA A 45 0.576 -8.659 -0.752 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.837 -10.867 0.398 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.011 -11.090 -1.163 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.737 -11.493 -1.004 1.00 0.00 H new ATOM 627 N ASN A 46 2.873 -7.698 -0.278 1.00 0.00 N ATOM 628 CA ASN A 46 4.151 -7.238 0.337 1.00 0.00 C ATOM 629 C ASN A 46 3.935 -5.915 1.077 1.00 0.00 C ATOM 630 O ASN A 46 4.546 -5.734 2.118 1.00 0.00 O ATOM 631 CB ASN A 46 5.107 -7.046 -0.840 1.00 0.00 C ATOM 632 CG ASN A 46 5.813 -8.368 -1.146 1.00 0.00 C ATOM 633 OD1 ASN A 46 6.729 -8.759 -0.448 1.00 0.00 O ATOM 634 ND2 ASN A 46 5.424 -9.079 -2.169 1.00 0.00 N ATOM 635 OXT ASN A 46 3.164 -5.105 0.590 1.00 0.00 O ATOM 0 H ASN A 46 2.224 -6.955 -0.537 1.00 0.00 H new ATOM 0 HA ASN A 46 4.540 -7.949 1.066 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.557 -6.704 -1.717 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.841 -6.276 -0.604 1.00 0.00 H new ATOM 0 HD21 ASN A 46 5.888 -9.962 -2.383 1.00 0.00 H new ATOM 0 HD22 ASN A 46 4.656 -8.752 -2.755 1.00 0.00 H new