USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 315 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 12 ASN : amide:sc= -1.92 X(o=-5.5,f=-5.8) USER MOD Set 1.2: A 30 THR OG1 : rot 65:sc= -3.59! USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.645 USER MOD Single : A 6 SER OG : rot 53:sc= 0.774 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.2 K(o=-0.2,f=-2.1!) USER MOD Single : A 21 THR OG1 : rot 119:sc= 1.16 USER MOD Single : A 28 THR OG1 : rot 102:sc= 0.494 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 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= -1.27 K(o=-1.3,f=-0.085) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -7.622 -3.313 3.764 1.00 0.00 N ATOM 2 C THR A 1 -5.181 -3.497 3.382 1.00 0.00 C ATOM 3 O THR A 1 -5.329 -3.400 2.179 1.00 0.00 O ATOM 4 CB THR A 1 -6.561 -5.393 4.301 1.00 0.00 C ATOM 5 OG1 THR A 1 -7.384 -5.749 5.404 1.00 0.00 O ATOM 6 CG2 THR A 1 -5.212 -6.103 4.419 1.00 0.00 C ATOM 16 N THR A 2 -4.023 -3.279 3.941 1.00 0.00 N ATOM 17 CA THR A 2 -2.851 -2.903 3.100 1.00 0.00 C ATOM 18 C THR A 2 -2.114 -4.161 2.632 1.00 0.00 C ATOM 19 O THR A 2 -1.846 -5.058 3.405 1.00 0.00 O ATOM 20 CB THR A 2 -1.955 -2.069 4.017 1.00 0.00 C ATOM 21 OG1 THR A 2 -2.664 -0.917 4.450 1.00 0.00 O ATOM 22 CG2 THR A 2 -0.698 -1.644 3.256 1.00 0.00 C ATOM 0 H THR A 2 -3.837 -3.345 4.942 1.00 0.00 H new ATOM 0 HA THR A 2 -3.144 -2.352 2.206 1.00 0.00 H new ATOM 0 HB THR A 2 -1.667 -2.664 4.884 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.091 -0.383 5.039 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.060 -1.050 3.910 1.00 0.00 H new ATOM 0 HG22 THR A 2 -0.155 -2.530 2.927 1.00 0.00 H new ATOM 0 HG23 THR A 2 -0.982 -1.049 2.388 1.00 0.00 H new ATOM 30 N CYS A 3 -1.781 -4.231 1.373 1.00 0.00 N ATOM 31 CA CYS A 3 -1.057 -5.430 0.859 1.00 0.00 C ATOM 32 C CYS A 3 0.059 -4.998 -0.095 1.00 0.00 C ATOM 33 O CYS A 3 -0.157 -4.816 -1.277 1.00 0.00 O ATOM 34 CB CYS A 3 -2.113 -6.246 0.115 1.00 0.00 C ATOM 35 SG CYS A 3 -3.539 -6.523 1.197 1.00 0.00 S ATOM 0 H CYS A 3 -1.978 -3.511 0.678 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.590 -6.006 1.658 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.425 -5.720 -0.787 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.693 -7.201 -0.202 1.00 0.00 H new ATOM 40 N CYS A 4 1.252 -4.832 0.407 1.00 0.00 N ATOM 41 CA CYS A 4 2.378 -4.409 -0.473 1.00 0.00 C ATOM 42 C CYS A 4 3.313 -5.591 -0.749 1.00 0.00 C ATOM 43 O CYS A 4 3.293 -6.580 -0.043 1.00 0.00 O ATOM 44 CB CYS A 4 3.108 -3.320 0.312 1.00 0.00 C ATOM 45 SG CYS A 4 1.912 -2.098 0.910 1.00 0.00 S ATOM 0 H CYS A 4 1.496 -4.971 1.388 1.00 0.00 H new ATOM 0 HA CYS A 4 2.030 -4.050 -1.441 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.644 -3.761 1.152 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.851 -2.837 -0.322 1.00 0.00 H new ATOM 50 N PRO A 5 4.099 -5.442 -1.779 1.00 0.00 N ATOM 51 CA PRO A 5 5.057 -6.504 -2.181 1.00 0.00 C ATOM 52 C PRO A 5 6.206 -6.641 -1.171 1.00 0.00 C ATOM 53 O PRO A 5 6.980 -7.576 -1.238 1.00 0.00 O ATOM 54 CB PRO A 5 5.581 -6.018 -3.531 1.00 0.00 C ATOM 55 CG PRO A 5 5.391 -4.537 -3.503 1.00 0.00 C ATOM 56 CD PRO A 5 4.167 -4.277 -2.667 1.00 0.00 C ATOM 0 HA PRO A 5 4.591 -7.488 -2.227 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.631 -6.280 -3.665 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.031 -6.472 -4.355 1.00 0.00 H new ATOM 0 HG2 PRO A 5 6.264 -4.042 -3.077 1.00 0.00 H new ATOM 0 HG3 PRO A 5 5.262 -4.144 -4.511 1.00 0.00 H new ATOM 0 HD2 PRO A 5 4.257 -3.348 -2.103 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.272 -4.190 -3.283 1.00 0.00 H new ATOM 64 N SER A 6 6.336 -5.732 -0.239 1.00 0.00 N ATOM 65 CA SER A 6 7.451 -5.855 0.747 1.00 0.00 C ATOM 66 C SER A 6 7.541 -4.610 1.631 1.00 0.00 C ATOM 67 O SER A 6 6.668 -3.766 1.629 1.00 0.00 O ATOM 68 CB SER A 6 8.713 -5.989 -0.104 1.00 0.00 C ATOM 69 OG SER A 6 9.065 -7.362 -0.212 1.00 0.00 O ATOM 0 H SER A 6 5.728 -4.922 -0.118 1.00 0.00 H new ATOM 0 HA SER A 6 7.306 -6.703 1.417 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.544 -5.566 -1.094 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.531 -5.427 0.347 1.00 0.00 H new ATOM 0 HG SER A 6 8.293 -7.874 -0.532 1.00 0.00 H new ATOM 75 N ILE A 7 8.599 -4.494 2.388 1.00 0.00 N ATOM 76 CA ILE A 7 8.764 -3.308 3.278 1.00 0.00 C ATOM 77 C ILE A 7 8.926 -2.038 2.438 1.00 0.00 C ATOM 78 O ILE A 7 8.494 -0.969 2.822 1.00 0.00 O ATOM 79 CB ILE A 7 10.037 -3.590 4.076 1.00 0.00 C ATOM 80 CG1 ILE A 7 9.882 -4.915 4.835 1.00 0.00 C ATOM 81 CG2 ILE A 7 10.289 -2.451 5.069 1.00 0.00 C ATOM 82 CD1 ILE A 7 9.007 -4.707 6.075 1.00 0.00 C ATOM 0 H ILE A 7 9.359 -5.173 2.428 1.00 0.00 H new ATOM 0 HA ILE A 7 7.902 -3.152 3.927 1.00 0.00 H new ATOM 0 HB ILE A 7 10.883 -3.661 3.393 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.434 -5.666 4.185 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.861 -5.292 5.130 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.197 -2.656 5.635 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.405 -1.513 4.525 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.445 -2.372 5.754 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.902 -5.652 6.608 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.473 -3.971 6.730 1.00 0.00 H new ATOM 0 HD13 ILE A 7 8.023 -4.351 5.770 1.00 0.00 H new ATOM 94 N VAL A 8 9.545 -2.146 1.294 1.00 0.00 N ATOM 95 CA VAL A 8 9.730 -0.944 0.433 1.00 0.00 C ATOM 96 C VAL A 8 8.379 -0.270 0.186 1.00 0.00 C ATOM 97 O VAL A 8 8.129 0.829 0.641 1.00 0.00 O ATOM 98 CB VAL A 8 10.313 -1.479 -0.875 1.00 0.00 C ATOM 99 CG1 VAL A 8 10.513 -0.323 -1.858 1.00 0.00 C ATOM 100 CG2 VAL A 8 11.660 -2.147 -0.591 1.00 0.00 C ATOM 0 H VAL A 8 9.930 -3.013 0.919 1.00 0.00 H new ATOM 0 HA VAL A 8 10.381 -0.199 0.890 1.00 0.00 H new ATOM 0 HB VAL A 8 9.628 -2.207 -1.309 1.00 0.00 H new ATOM 0 HG11 VAL A 8 10.929 -0.706 -2.790 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.554 0.155 -2.058 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.199 0.406 -1.427 1.00 0.00 H new ATOM 0 HG21 VAL A 8 12.079 -2.530 -1.521 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.344 -1.417 -0.158 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.517 -2.970 0.109 1.00 0.00 H new ATOM 110 N ALA A 9 7.503 -0.925 -0.524 1.00 0.00 N ATOM 111 CA ALA A 9 6.164 -0.327 -0.792 1.00 0.00 C ATOM 112 C ALA A 9 5.435 -0.072 0.527 1.00 0.00 C ATOM 113 O ALA A 9 5.072 1.046 0.839 1.00 0.00 O ATOM 114 CB ALA A 9 5.421 -1.373 -1.621 1.00 0.00 C ATOM 0 H ALA A 9 7.656 -1.848 -0.930 1.00 0.00 H new ATOM 0 HA ALA A 9 6.232 0.629 -1.312 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.423 -1.006 -1.860 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.969 -1.562 -2.544 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.341 -2.299 -1.051 1.00 0.00 H new ATOM 120 N ARG A 10 5.226 -1.100 1.305 1.00 0.00 N ATOM 121 CA ARG A 10 4.528 -0.926 2.608 1.00 0.00 C ATOM 122 C ARG A 10 5.002 0.356 3.298 1.00 0.00 C ATOM 123 O ARG A 10 4.232 1.058 3.922 1.00 0.00 O ATOM 124 CB ARG A 10 4.923 -2.158 3.419 1.00 0.00 C ATOM 125 CG ARG A 10 3.862 -2.428 4.484 1.00 0.00 C ATOM 126 CD ARG A 10 3.098 -3.702 4.121 1.00 0.00 C ATOM 127 NE ARG A 10 3.654 -4.747 5.023 1.00 0.00 N ATOM 128 CZ ARG A 10 2.947 -5.181 6.031 1.00 0.00 C ATOM 129 NH1 ARG A 10 1.691 -5.489 5.861 1.00 0.00 N ATOM 130 NH2 ARG A 10 3.498 -5.304 7.209 1.00 0.00 N ATOM 0 H ARG A 10 5.511 -2.056 1.092 1.00 0.00 H new ATOM 0 HA ARG A 10 3.447 -0.836 2.497 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.023 -3.022 2.762 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.894 -2.001 3.889 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.331 -2.537 5.462 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.175 -1.585 4.552 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.026 -3.577 4.273 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.243 -3.966 3.073 1.00 0.00 H new ATOM 0 HE ARG A 10 4.587 -5.124 4.854 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.262 -5.391 4.941 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.138 -5.828 6.648 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.480 -5.061 7.341 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.946 -5.643 7.997 1.00 0.00 H new ATOM 144 N SER A 11 6.262 0.672 3.180 1.00 0.00 N ATOM 145 CA SER A 11 6.779 1.914 3.818 1.00 0.00 C ATOM 146 C SER A 11 6.353 3.133 2.996 1.00 0.00 C ATOM 147 O SER A 11 6.052 4.183 3.528 1.00 0.00 O ATOM 148 CB SER A 11 8.299 1.761 3.806 1.00 0.00 C ATOM 149 OG SER A 11 8.870 2.668 4.740 1.00 0.00 O ATOM 0 H SER A 11 6.955 0.124 2.670 1.00 0.00 H new ATOM 0 HA SER A 11 6.396 2.057 4.828 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.575 0.738 4.060 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.688 1.957 2.807 1.00 0.00 H new ATOM 0 HG SER A 11 9.845 2.571 4.736 1.00 0.00 H new ATOM 155 N ASN A 12 6.324 2.994 1.698 1.00 0.00 N ATOM 156 CA ASN A 12 5.915 4.135 0.828 1.00 0.00 C ATOM 157 C ASN A 12 4.425 4.425 1.008 1.00 0.00 C ATOM 158 O ASN A 12 4.040 5.486 1.455 1.00 0.00 O ATOM 159 CB ASN A 12 6.196 3.656 -0.594 1.00 0.00 C ATOM 160 CG ASN A 12 7.670 3.269 -0.719 1.00 0.00 C ATOM 161 OD1 ASN A 12 8.513 3.809 -0.030 1.00 0.00 O ATOM 162 ND2 ASN A 12 8.019 2.348 -1.575 1.00 0.00 N ATOM 0 H ASN A 12 6.567 2.137 1.201 1.00 0.00 H new ATOM 0 HA ASN A 12 6.449 5.055 1.067 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.563 2.801 -0.833 1.00 0.00 H new ATOM 0 HB3 ASN A 12 5.953 4.442 -1.309 1.00 0.00 H new ATOM 0 HD21 ASN A 12 8.999 2.081 -1.666 1.00 0.00 H new ATOM 0 HD22 ASN A 12 7.311 1.895 -2.153 1.00 0.00 H new ATOM 169 N PHE A 13 3.583 3.488 0.666 1.00 0.00 N ATOM 170 CA PHE A 13 2.120 3.712 0.825 1.00 0.00 C ATOM 171 C PHE A 13 1.842 4.281 2.217 1.00 0.00 C ATOM 172 O PHE A 13 0.959 5.095 2.409 1.00 0.00 O ATOM 173 CB PHE A 13 1.490 2.323 0.667 1.00 0.00 C ATOM 174 CG PHE A 13 0.095 2.314 1.255 1.00 0.00 C ATOM 175 CD1 PHE A 13 -0.430 1.129 1.785 1.00 0.00 C ATOM 176 CD2 PHE A 13 -0.670 3.486 1.269 1.00 0.00 C ATOM 177 CE1 PHE A 13 -1.720 1.119 2.332 1.00 0.00 C ATOM 178 CE2 PHE A 13 -1.959 3.474 1.817 1.00 0.00 C ATOM 179 CZ PHE A 13 -2.483 2.290 2.347 1.00 0.00 C ATOM 0 H PHE A 13 3.845 2.579 0.284 1.00 0.00 H new ATOM 0 HA PHE A 13 1.717 4.420 0.101 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.450 2.051 -0.388 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.108 1.576 1.165 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.159 0.224 1.772 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.267 4.399 0.857 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.125 0.206 2.742 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.548 4.379 1.830 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.478 2.281 2.768 1.00 0.00 H new ATOM 189 N ASN A 14 2.599 3.863 3.188 1.00 0.00 N ATOM 190 CA ASN A 14 2.390 4.378 4.572 1.00 0.00 C ATOM 191 C ASN A 14 2.998 5.775 4.707 1.00 0.00 C ATOM 192 O ASN A 14 2.736 6.494 5.650 1.00 0.00 O ATOM 193 CB ASN A 14 3.111 3.380 5.479 1.00 0.00 C ATOM 194 CG ASN A 14 2.107 2.348 5.994 1.00 0.00 C ATOM 195 OD1 ASN A 14 0.937 2.641 6.140 1.00 0.00 O ATOM 196 ND2 ASN A 14 2.516 1.141 6.276 1.00 0.00 N ATOM 0 H ASN A 14 3.355 3.186 3.086 1.00 0.00 H new ATOM 0 HA ASN A 14 1.335 4.466 4.830 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.911 2.883 4.929 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.576 3.901 6.316 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.854 0.445 6.618 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.498 0.894 6.154 1.00 0.00 H new ATOM 203 N VAL A 15 3.813 6.159 3.765 1.00 0.00 N ATOM 204 CA VAL A 15 4.453 7.501 3.818 1.00 0.00 C ATOM 205 C VAL A 15 3.655 8.499 2.964 1.00 0.00 C ATOM 206 O VAL A 15 3.773 9.698 3.116 1.00 0.00 O ATOM 207 CB VAL A 15 5.863 7.248 3.253 1.00 0.00 C ATOM 208 CG1 VAL A 15 6.159 8.145 2.045 1.00 0.00 C ATOM 209 CG2 VAL A 15 6.886 7.524 4.347 1.00 0.00 C ATOM 0 H VAL A 15 4.065 5.595 2.954 1.00 0.00 H new ATOM 0 HA VAL A 15 4.488 7.936 4.817 1.00 0.00 H new ATOM 0 HB VAL A 15 5.920 6.211 2.922 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.163 7.937 1.675 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.433 7.945 1.257 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.092 9.191 2.344 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.890 7.348 3.959 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.799 8.560 4.673 1.00 0.00 H new ATOM 0 HG23 VAL A 15 6.702 6.861 5.192 1.00 0.00 H new ATOM 219 N CYS A 16 2.857 8.005 2.063 1.00 0.00 N ATOM 220 CA CYS A 16 2.059 8.911 1.185 1.00 0.00 C ATOM 221 C CYS A 16 0.683 9.202 1.805 1.00 0.00 C ATOM 222 O CYS A 16 0.062 10.205 1.510 1.00 0.00 O ATOM 223 CB CYS A 16 1.925 8.136 -0.131 1.00 0.00 C ATOM 224 SG CYS A 16 0.520 8.761 -1.086 1.00 0.00 S ATOM 0 H CYS A 16 2.720 7.009 1.893 1.00 0.00 H new ATOM 0 HA CYS A 16 2.531 9.883 1.045 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.841 8.233 -0.713 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.790 7.074 0.076 1.00 0.00 H new ATOM 229 N ARG A 17 0.207 8.340 2.657 1.00 0.00 N ATOM 230 CA ARG A 17 -1.120 8.570 3.296 1.00 0.00 C ATOM 231 C ARG A 17 -0.935 9.382 4.579 1.00 0.00 C ATOM 232 O ARG A 17 -1.883 9.830 5.192 1.00 0.00 O ATOM 233 CB ARG A 17 -1.648 7.165 3.607 1.00 0.00 C ATOM 234 CG ARG A 17 -2.887 7.257 4.500 1.00 0.00 C ATOM 235 CD ARG A 17 -4.066 7.799 3.690 1.00 0.00 C ATOM 236 NE ARG A 17 -5.238 7.692 4.604 1.00 0.00 N ATOM 237 CZ ARG A 17 -6.366 8.265 4.288 1.00 0.00 C ATOM 238 NH1 ARG A 17 -7.005 7.899 3.212 1.00 0.00 N ATOM 239 NH2 ARG A 17 -6.858 9.203 5.049 1.00 0.00 N ATOM 0 H ARG A 17 0.681 7.482 2.940 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.809 9.128 2.662 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.895 6.647 2.680 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -0.875 6.579 4.103 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.131 6.274 4.903 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.687 7.909 5.350 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.895 8.832 3.385 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.220 7.219 2.780 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.158 7.170 5.477 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.623 7.164 2.617 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.887 8.348 2.965 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.360 9.489 5.892 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.740 9.651 4.801 1.00 0.00 H new ATOM 253 N LEU A 18 0.290 9.582 4.978 1.00 0.00 N ATOM 254 CA LEU A 18 0.570 10.364 6.204 1.00 0.00 C ATOM 255 C LEU A 18 0.037 11.795 6.069 1.00 0.00 C ATOM 256 O LEU A 18 -0.577 12.310 6.981 1.00 0.00 O ATOM 257 CB LEU A 18 2.092 10.359 6.297 1.00 0.00 C ATOM 258 CG LEU A 18 2.529 9.670 7.589 1.00 0.00 C ATOM 259 CD1 LEU A 18 4.055 9.690 7.688 1.00 0.00 C ATOM 260 CD2 LEU A 18 1.930 10.406 8.790 1.00 0.00 C ATOM 0 H LEU A 18 1.117 9.230 4.497 1.00 0.00 H new ATOM 0 HA LEU A 18 0.092 9.947 7.090 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.516 9.842 5.437 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.470 11.381 6.273 1.00 0.00 H new ATOM 0 HG LEU A 18 2.179 8.638 7.585 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.366 9.198 8.610 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.482 9.164 6.834 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.406 10.722 7.691 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.242 9.914 9.711 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.278 11.439 8.794 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.842 10.390 8.721 1.00 0.00 H new ATOM 272 N PRO A 19 0.292 12.398 4.934 1.00 0.00 N ATOM 273 CA PRO A 19 -0.171 13.784 4.702 1.00 0.00 C ATOM 274 C PRO A 19 -1.680 13.822 4.465 1.00 0.00 C ATOM 275 O PRO A 19 -2.442 14.194 5.335 1.00 0.00 O ATOM 276 CB PRO A 19 0.603 14.224 3.463 1.00 0.00 C ATOM 277 CG PRO A 19 0.958 12.961 2.748 1.00 0.00 C ATOM 278 CD PRO A 19 1.025 11.860 3.779 1.00 0.00 C ATOM 0 HA PRO A 19 0.005 14.440 5.555 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -0.002 14.876 2.833 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.497 14.785 3.737 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.213 12.729 1.987 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.915 13.066 2.236 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.568 10.942 3.410 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.056 11.621 4.039 1.00 0.00 H new ATOM 286 N GLY A 20 -2.121 13.443 3.303 1.00 0.00 N ATOM 287 CA GLY A 20 -3.582 13.464 3.026 1.00 0.00 C ATOM 288 C GLY A 20 -3.862 12.730 1.718 1.00 0.00 C ATOM 289 O GLY A 20 -4.845 12.986 1.051 1.00 0.00 O ATOM 0 H GLY A 20 -1.535 13.120 2.533 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.125 12.991 3.844 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.936 14.493 2.961 1.00 0.00 H new ATOM 293 N THR A 21 -3.012 11.813 1.343 1.00 0.00 N ATOM 294 CA THR A 21 -3.242 11.075 0.091 1.00 0.00 C ATOM 295 C THR A 21 -4.040 9.812 0.364 1.00 0.00 C ATOM 296 O THR A 21 -3.814 9.120 1.336 1.00 0.00 O ATOM 297 CB THR A 21 -1.871 10.673 -0.428 1.00 0.00 C ATOM 298 OG1 THR A 21 -0.960 11.753 -0.273 1.00 0.00 O ATOM 299 CG2 THR A 21 -1.991 10.291 -1.907 1.00 0.00 C ATOM 0 H THR A 21 -2.171 11.550 1.857 1.00 0.00 H new ATOM 0 HA THR A 21 -3.793 11.689 -0.621 1.00 0.00 H new ATOM 0 HB THR A 21 -1.498 9.820 0.139 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.225 11.479 0.314 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.012 10.001 -2.288 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.683 9.456 -2.012 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.363 11.144 -2.474 1.00 0.00 H new ATOM 307 N PRO A 22 -4.914 9.539 -0.538 1.00 0.00 N ATOM 308 CA PRO A 22 -5.734 8.328 -0.457 1.00 0.00 C ATOM 309 C PRO A 22 -4.863 7.131 -0.807 1.00 0.00 C ATOM 310 O PRO A 22 -4.261 7.079 -1.861 1.00 0.00 O ATOM 311 CB PRO A 22 -6.814 8.551 -1.505 1.00 0.00 C ATOM 312 CG PRO A 22 -6.216 9.520 -2.476 1.00 0.00 C ATOM 313 CD PRO A 22 -5.213 10.345 -1.709 1.00 0.00 C ATOM 0 HA PRO A 22 -6.161 8.140 0.528 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.086 7.617 -1.996 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.723 8.952 -1.056 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.734 8.994 -3.300 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -6.987 10.156 -2.912 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.318 10.536 -2.301 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.624 11.315 -1.431 1.00 0.00 H new ATOM 321 N GLU A 23 -4.783 6.189 0.082 1.00 0.00 N ATOM 322 CA GLU A 23 -3.947 4.973 -0.156 1.00 0.00 C ATOM 323 C GLU A 23 -3.969 4.572 -1.638 1.00 0.00 C ATOM 324 O GLU A 23 -3.028 3.995 -2.145 1.00 0.00 O ATOM 325 CB GLU A 23 -4.588 3.880 0.699 1.00 0.00 C ATOM 326 CG GLU A 23 -6.100 3.875 0.470 1.00 0.00 C ATOM 327 CD GLU A 23 -6.634 2.451 0.637 1.00 0.00 C ATOM 328 OE1 GLU A 23 -6.440 1.887 1.700 1.00 0.00 O ATOM 329 OE2 GLU A 23 -7.228 1.950 -0.304 1.00 0.00 O ATOM 0 H GLU A 23 -5.267 6.204 0.980 1.00 0.00 H new ATOM 0 HA GLU A 23 -2.902 5.144 0.103 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.167 2.908 0.441 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.370 4.053 1.753 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.589 4.544 1.179 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.329 4.246 -0.529 1.00 0.00 H new ATOM 336 N ALA A 24 -5.027 4.883 -2.339 1.00 0.00 N ATOM 337 CA ALA A 24 -5.089 4.528 -3.783 1.00 0.00 C ATOM 338 C ALA A 24 -3.928 5.193 -4.523 1.00 0.00 C ATOM 339 O ALA A 24 -3.227 4.564 -5.288 1.00 0.00 O ATOM 340 CB ALA A 24 -6.431 5.077 -4.274 1.00 0.00 C ATOM 0 H ALA A 24 -5.848 5.366 -1.974 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.010 3.455 -3.955 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.550 4.853 -5.334 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.242 4.613 -3.712 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.459 6.156 -4.126 1.00 0.00 H new ATOM 346 N LEU A 25 -3.712 6.461 -4.290 1.00 0.00 N ATOM 347 CA LEU A 25 -2.591 7.162 -4.969 1.00 0.00 C ATOM 348 C LEU A 25 -1.257 6.732 -4.349 1.00 0.00 C ATOM 349 O LEU A 25 -0.207 6.868 -4.950 1.00 0.00 O ATOM 350 CB LEU A 25 -2.861 8.642 -4.712 1.00 0.00 C ATOM 351 CG LEU A 25 -2.894 9.389 -6.044 1.00 0.00 C ATOM 352 CD1 LEU A 25 -4.334 9.789 -6.373 1.00 0.00 C ATOM 353 CD2 LEU A 25 -2.029 10.645 -5.943 1.00 0.00 C ATOM 0 H LEU A 25 -4.266 7.039 -3.658 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.528 6.937 -6.034 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.810 8.765 -4.190 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.086 9.058 -4.068 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.509 8.742 -6.832 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.355 10.322 -7.324 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.953 8.895 -6.444 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.721 10.436 -5.586 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.051 11.179 -6.893 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.415 11.290 -5.154 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.002 10.362 -5.710 1.00 0.00 H new ATOM 365 N CYS A 26 -1.291 6.209 -3.152 1.00 0.00 N ATOM 366 CA CYS A 26 -0.029 5.767 -2.490 1.00 0.00 C ATOM 367 C CYS A 26 0.307 4.328 -2.888 1.00 0.00 C ATOM 368 O CYS A 26 1.454 3.923 -2.877 1.00 0.00 O ATOM 369 CB CYS A 26 -0.312 5.863 -0.991 1.00 0.00 C ATOM 370 SG CYS A 26 -0.985 7.498 -0.617 1.00 0.00 S ATOM 0 H CYS A 26 -2.139 6.069 -2.604 1.00 0.00 H new ATOM 0 HA CYS A 26 0.825 6.379 -2.781 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.018 5.089 -0.692 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.604 5.695 -0.424 1.00 0.00 H new ATOM 375 N ALA A 27 -0.677 3.556 -3.264 1.00 0.00 N ATOM 376 CA ALA A 27 -0.396 2.153 -3.682 1.00 0.00 C ATOM 377 C ALA A 27 -0.377 2.075 -5.202 1.00 0.00 C ATOM 378 O ALA A 27 -0.080 1.056 -5.793 1.00 0.00 O ATOM 379 CB ALA A 27 -1.532 1.312 -3.101 1.00 0.00 C ATOM 0 H ALA A 27 -1.658 3.834 -3.300 1.00 0.00 H new ATOM 0 HA ALA A 27 0.571 1.796 -3.327 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.386 0.266 -3.372 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.537 1.408 -2.015 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.484 1.661 -3.501 1.00 0.00 H new ATOM 385 N THR A 28 -0.666 3.166 -5.827 1.00 0.00 N ATOM 386 CA THR A 28 -0.650 3.218 -7.306 1.00 0.00 C ATOM 387 C THR A 28 0.696 3.794 -7.742 1.00 0.00 C ATOM 388 O THR A 28 1.214 3.482 -8.796 1.00 0.00 O ATOM 389 CB THR A 28 -1.811 4.149 -7.668 1.00 0.00 C ATOM 390 OG1 THR A 28 -3.007 3.390 -7.777 1.00 0.00 O ATOM 391 CG2 THR A 28 -1.528 4.846 -8.994 1.00 0.00 C ATOM 0 H THR A 28 -0.918 4.043 -5.370 1.00 0.00 H new ATOM 0 HA THR A 28 -0.764 2.250 -7.793 1.00 0.00 H new ATOM 0 HB THR A 28 -1.923 4.902 -6.888 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.548 3.514 -6.969 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.359 5.506 -9.243 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.613 5.432 -8.909 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.410 4.100 -9.779 1.00 0.00 H new ATOM 399 N TYR A 29 1.268 4.622 -6.913 1.00 0.00 N ATOM 400 CA TYR A 29 2.590 5.217 -7.240 1.00 0.00 C ATOM 401 C TYR A 29 3.693 4.310 -6.698 1.00 0.00 C ATOM 402 O TYR A 29 4.752 4.184 -7.279 1.00 0.00 O ATOM 403 CB TYR A 29 2.603 6.566 -6.524 1.00 0.00 C ATOM 404 CG TYR A 29 4.012 7.108 -6.490 1.00 0.00 C ATOM 405 CD1 TYR A 29 4.813 7.052 -7.636 1.00 0.00 C ATOM 406 CD2 TYR A 29 4.515 7.671 -5.312 1.00 0.00 C ATOM 407 CE1 TYR A 29 6.118 7.557 -7.603 1.00 0.00 C ATOM 408 CE2 TYR A 29 5.820 8.175 -5.278 1.00 0.00 C ATOM 409 CZ TYR A 29 6.621 8.120 -6.424 1.00 0.00 C ATOM 410 OH TYR A 29 7.907 8.618 -6.392 1.00 0.00 O ATOM 0 H TYR A 29 0.873 4.913 -6.019 1.00 0.00 H new ATOM 0 HA TYR A 29 2.753 5.331 -8.312 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.945 7.268 -7.037 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.221 6.454 -5.509 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.424 6.619 -8.546 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.896 7.717 -4.428 1.00 0.00 H new ATOM 0 HE1 TYR A 29 6.737 7.512 -8.487 1.00 0.00 H new ATOM 0 HE2 TYR A 29 6.209 8.606 -4.367 1.00 0.00 H new ATOM 0 HH TYR A 29 8.098 8.974 -5.499 1.00 0.00 H new ATOM 420 N THR A 30 3.447 3.669 -5.586 1.00 0.00 N ATOM 421 CA THR A 30 4.477 2.765 -5.011 1.00 0.00 C ATOM 422 C THR A 30 4.255 1.326 -5.496 1.00 0.00 C ATOM 423 O THR A 30 5.152 0.507 -5.463 1.00 0.00 O ATOM 424 CB THR A 30 4.320 2.884 -3.491 1.00 0.00 C ATOM 425 OG1 THR A 30 5.567 2.602 -2.877 1.00 0.00 O ATOM 426 CG2 THR A 30 3.275 1.898 -2.982 1.00 0.00 C ATOM 0 H THR A 30 2.579 3.734 -5.055 1.00 0.00 H new ATOM 0 HA THR A 30 5.486 3.035 -5.321 1.00 0.00 H new ATOM 0 HB THR A 30 3.996 3.895 -3.245 1.00 0.00 H new ATOM 0 HG1 THR A 30 6.219 3.288 -3.130 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.177 1.997 -1.901 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.315 2.109 -3.454 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.584 0.882 -3.227 1.00 0.00 H new ATOM 434 N GLY A 31 3.073 1.014 -5.958 1.00 0.00 N ATOM 435 CA GLY A 31 2.816 -0.368 -6.456 1.00 0.00 C ATOM 436 C GLY A 31 1.899 -1.122 -5.489 1.00 0.00 C ATOM 437 O GLY A 31 1.001 -1.829 -5.900 1.00 0.00 O ATOM 0 H GLY A 31 2.279 1.652 -6.012 1.00 0.00 H new ATOM 0 HA2 GLY A 31 2.357 -0.326 -7.444 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.759 -0.903 -6.565 1.00 0.00 H new ATOM 441 N CYS A 32 2.118 -0.990 -4.208 1.00 0.00 N ATOM 442 CA CYS A 32 1.251 -1.714 -3.233 1.00 0.00 C ATOM 443 C CYS A 32 -0.217 -1.599 -3.648 1.00 0.00 C ATOM 444 O CYS A 32 -0.570 -0.802 -4.492 1.00 0.00 O ATOM 445 CB CYS A 32 1.486 -1.023 -1.890 1.00 0.00 C ATOM 446 SG CYS A 32 0.580 -1.909 -0.597 1.00 0.00 S ATOM 0 H CYS A 32 2.854 -0.416 -3.796 1.00 0.00 H new ATOM 0 HA CYS A 32 1.487 -2.777 -3.185 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.551 -1.006 -1.658 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.154 0.014 -1.938 1.00 0.00 H new ATOM 451 N ILE A 33 -1.075 -2.390 -3.067 1.00 0.00 N ATOM 452 CA ILE A 33 -2.517 -2.321 -3.439 1.00 0.00 C ATOM 453 C ILE A 33 -3.396 -2.599 -2.219 1.00 0.00 C ATOM 454 O ILE A 33 -3.053 -3.381 -1.356 1.00 0.00 O ATOM 455 CB ILE A 33 -2.710 -3.415 -4.487 1.00 0.00 C ATOM 456 CG1 ILE A 33 -2.219 -4.750 -3.924 1.00 0.00 C ATOM 457 CG2 ILE A 33 -1.913 -3.068 -5.744 1.00 0.00 C ATOM 458 CD1 ILE A 33 -3.253 -5.840 -4.216 1.00 0.00 C ATOM 0 H ILE A 33 -0.842 -3.080 -2.353 1.00 0.00 H new ATOM 0 HA ILE A 33 -2.794 -1.336 -3.815 1.00 0.00 H new ATOM 0 HB ILE A 33 -3.767 -3.492 -4.740 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.261 -5.014 -4.371 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.057 -4.666 -2.849 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.052 -3.850 -6.490 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -2.263 -2.117 -6.145 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.855 -2.989 -5.494 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.903 -6.791 -3.815 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -4.202 -5.576 -3.748 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -3.392 -5.930 -5.293 1.00 0.00 H new ATOM 470 N ILE A 34 -4.534 -1.969 -2.151 1.00 0.00 N ATOM 471 CA ILE A 34 -5.449 -2.197 -0.998 1.00 0.00 C ATOM 472 C ILE A 34 -6.664 -3.004 -1.460 1.00 0.00 C ATOM 473 O ILE A 34 -7.007 -3.009 -2.625 1.00 0.00 O ATOM 474 CB ILE A 34 -5.872 -0.801 -0.545 1.00 0.00 C ATOM 475 CG1 ILE A 34 -4.627 0.042 -0.267 1.00 0.00 C ATOM 476 CG2 ILE A 34 -6.710 -0.910 0.730 1.00 0.00 C ATOM 477 CD1 ILE A 34 -4.479 1.109 -1.353 1.00 0.00 C ATOM 0 H ILE A 34 -4.872 -1.304 -2.846 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.976 -2.756 -0.191 1.00 0.00 H new ATOM 0 HB ILE A 34 -6.464 -0.328 -1.328 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.706 0.514 0.713 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.742 -0.594 -0.244 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.012 0.086 1.053 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -7.597 -1.512 0.532 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.119 -1.382 1.515 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.591 1.710 -1.154 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.381 0.627 -2.326 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.359 1.752 -1.354 1.00 0.00 H new ATOM 489 N ILE A 35 -7.319 -3.683 -0.562 1.00 0.00 N ATOM 490 CA ILE A 35 -8.510 -4.480 -0.968 1.00 0.00 C ATOM 491 C ILE A 35 -9.594 -4.400 0.109 1.00 0.00 C ATOM 492 O ILE A 35 -9.300 -4.335 1.285 1.00 0.00 O ATOM 493 CB ILE A 35 -8.004 -5.917 -1.129 1.00 0.00 C ATOM 494 CG1 ILE A 35 -7.797 -6.556 0.250 1.00 0.00 C ATOM 495 CG2 ILE A 35 -6.680 -5.913 -1.898 1.00 0.00 C ATOM 496 CD1 ILE A 35 -6.640 -5.871 0.981 1.00 0.00 C ATOM 0 H ILE A 35 -7.084 -3.721 0.430 1.00 0.00 H new ATOM 0 HA ILE A 35 -8.956 -4.109 -1.891 1.00 0.00 H new ATOM 0 HB ILE A 35 -8.743 -6.496 -1.683 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.710 -6.471 0.839 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.587 -7.620 0.138 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.322 -6.936 -2.011 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -6.832 -5.471 -2.883 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -5.942 -5.329 -1.348 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.503 -6.333 1.959 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -5.726 -5.979 0.397 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.866 -4.812 1.109 1.00 0.00 H new ATOM 508 N PRO A 36 -10.819 -4.400 -0.340 1.00 0.00 N ATOM 509 CA PRO A 36 -11.973 -4.318 0.588 1.00 0.00 C ATOM 510 C PRO A 36 -12.148 -5.638 1.345 1.00 0.00 C ATOM 511 O PRO A 36 -13.159 -6.301 1.229 1.00 0.00 O ATOM 512 CB PRO A 36 -13.158 -4.055 -0.337 1.00 0.00 C ATOM 513 CG PRO A 36 -12.740 -4.599 -1.667 1.00 0.00 C ATOM 514 CD PRO A 36 -11.241 -4.478 -1.743 1.00 0.00 C ATOM 0 HA PRO A 36 -11.857 -3.548 1.351 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -14.059 -4.549 0.026 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.382 -2.990 -0.399 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.048 -5.639 -1.772 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.213 -4.043 -2.477 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.796 -5.337 -2.246 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -10.940 -3.591 -2.300 1.00 0.00 H new ATOM 522 N GLY A 37 -11.170 -6.021 2.118 1.00 0.00 N ATOM 523 CA GLY A 37 -11.274 -7.293 2.882 1.00 0.00 C ATOM 524 C GLY A 37 -10.096 -7.396 3.847 1.00 0.00 C ATOM 525 O GLY A 37 -9.699 -6.430 4.468 1.00 0.00 O ATOM 0 H GLY A 37 -10.301 -5.505 2.253 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -12.214 -7.325 3.432 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -11.275 -8.142 2.199 1.00 0.00 H new ATOM 529 N ALA A 38 -9.538 -8.561 3.974 1.00 0.00 N ATOM 530 CA ALA A 38 -8.380 -8.742 4.898 1.00 0.00 C ATOM 531 C ALA A 38 -7.438 -9.815 4.368 1.00 0.00 C ATOM 532 O ALA A 38 -6.542 -10.262 5.057 1.00 0.00 O ATOM 533 CB ALA A 38 -8.998 -9.179 6.224 1.00 0.00 C ATOM 0 H ALA A 38 -9.831 -9.403 3.478 1.00 0.00 H new ATOM 0 HA ALA A 38 -7.791 -7.831 5.001 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -8.209 -9.334 6.960 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -9.680 -8.407 6.580 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -9.547 -10.109 6.080 1.00 0.00 H new ATOM 539 N THR A 39 -7.614 -10.221 3.147 1.00 0.00 N ATOM 540 CA THR A 39 -6.705 -11.251 2.586 1.00 0.00 C ATOM 541 C THR A 39 -5.915 -10.677 1.419 1.00 0.00 C ATOM 542 O THR A 39 -6.425 -10.479 0.333 1.00 0.00 O ATOM 543 CB THR A 39 -7.587 -12.387 2.105 1.00 0.00 C ATOM 544 OG1 THR A 39 -8.782 -12.429 2.874 1.00 0.00 O ATOM 545 CG2 THR A 39 -6.818 -13.697 2.257 1.00 0.00 C ATOM 0 H THR A 39 -8.343 -9.887 2.516 1.00 0.00 H new ATOM 0 HA THR A 39 -5.990 -11.592 3.334 1.00 0.00 H new ATOM 0 HB THR A 39 -7.854 -12.236 1.059 1.00 0.00 H new ATOM 0 HG1 THR A 39 -9.349 -13.163 2.558 1.00 0.00 H new ATOM 0 HG21 THR A 39 -7.439 -14.525 1.915 1.00 0.00 H new ATOM 0 HG22 THR A 39 -5.907 -13.656 1.660 1.00 0.00 H new ATOM 0 HG23 THR A 39 -6.558 -13.847 3.305 1.00 0.00 H new ATOM 553 N CYS A 40 -4.669 -10.424 1.643 1.00 0.00 N ATOM 554 CA CYS A 40 -3.803 -9.872 0.562 1.00 0.00 C ATOM 555 C CYS A 40 -3.464 -10.978 -0.442 1.00 0.00 C ATOM 556 O CYS A 40 -3.643 -12.146 -0.160 1.00 0.00 O ATOM 557 CB CYS A 40 -2.539 -9.381 1.270 1.00 0.00 C ATOM 558 SG CYS A 40 -2.964 -8.037 2.406 1.00 0.00 S ATOM 0 H CYS A 40 -4.200 -10.575 2.536 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.289 -9.069 0.008 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.075 -10.201 1.818 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.810 -9.035 0.537 1.00 0.00 H new ATOM 563 N PRO A 41 -2.987 -10.570 -1.584 1.00 0.00 N ATOM 564 CA PRO A 41 -2.623 -11.539 -2.646 1.00 0.00 C ATOM 565 C PRO A 41 -1.321 -12.261 -2.286 1.00 0.00 C ATOM 566 O PRO A 41 -0.868 -12.221 -1.159 1.00 0.00 O ATOM 567 CB PRO A 41 -2.436 -10.663 -3.880 1.00 0.00 C ATOM 568 CG PRO A 41 -2.096 -9.307 -3.347 1.00 0.00 C ATOM 569 CD PRO A 41 -2.742 -9.184 -1.990 1.00 0.00 C ATOM 0 HA PRO A 41 -3.372 -12.318 -2.792 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -1.640 -11.046 -4.519 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.343 -10.633 -4.484 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -1.016 -9.184 -3.271 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.459 -8.528 -4.018 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.090 -8.671 -1.283 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.669 -8.613 -2.040 1.00 0.00 H new ATOM 577 N GLY A 42 -0.717 -12.923 -3.235 1.00 0.00 N ATOM 578 CA GLY A 42 0.553 -13.648 -2.946 1.00 0.00 C ATOM 579 C GLY A 42 1.742 -12.798 -3.394 1.00 0.00 C ATOM 580 O GLY A 42 2.837 -12.929 -2.882 1.00 0.00 O ATOM 0 H GLY A 42 -1.048 -12.993 -4.197 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.627 -13.862 -1.880 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.562 -14.607 -3.465 1.00 0.00 H new ATOM 584 N ASP A 43 1.539 -11.923 -4.342 1.00 0.00 N ATOM 585 CA ASP A 43 2.666 -11.067 -4.809 1.00 0.00 C ATOM 586 C ASP A 43 2.780 -9.835 -3.915 1.00 0.00 C ATOM 587 O ASP A 43 3.826 -9.225 -3.802 1.00 0.00 O ATOM 588 CB ASP A 43 2.301 -10.667 -6.239 1.00 0.00 C ATOM 589 CG ASP A 43 2.124 -11.927 -7.091 1.00 0.00 C ATOM 590 OD1 ASP A 43 1.177 -12.654 -6.846 1.00 0.00 O ATOM 591 OD2 ASP A 43 2.940 -12.142 -7.972 1.00 0.00 O ATOM 0 H ASP A 43 0.647 -11.765 -4.811 1.00 0.00 H new ATOM 0 HA ASP A 43 3.626 -11.582 -4.771 1.00 0.00 H new ATOM 0 HB2 ASP A 43 1.382 -10.081 -6.241 1.00 0.00 H new ATOM 0 HB3 ASP A 43 3.082 -10.035 -6.662 1.00 0.00 H new ATOM 596 N TYR A 44 1.708 -9.471 -3.270 1.00 0.00 N ATOM 597 CA TYR A 44 1.742 -8.286 -2.369 1.00 0.00 C ATOM 598 C TYR A 44 1.344 -8.712 -0.956 1.00 0.00 C ATOM 599 O TYR A 44 0.691 -7.983 -0.237 1.00 0.00 O ATOM 600 CB TYR A 44 0.717 -7.306 -2.946 1.00 0.00 C ATOM 601 CG TYR A 44 0.814 -7.294 -4.455 1.00 0.00 C ATOM 602 CD1 TYR A 44 -0.348 -7.232 -5.231 1.00 0.00 C ATOM 603 CD2 TYR A 44 2.068 -7.343 -5.076 1.00 0.00 C ATOM 604 CE1 TYR A 44 -0.258 -7.218 -6.628 1.00 0.00 C ATOM 605 CE2 TYR A 44 2.159 -7.329 -6.473 1.00 0.00 C ATOM 606 CZ TYR A 44 0.996 -7.265 -7.249 1.00 0.00 C ATOM 607 OH TYR A 44 1.085 -7.250 -8.626 1.00 0.00 O ATOM 0 H TYR A 44 0.807 -9.945 -3.328 1.00 0.00 H new ATOM 0 HA TYR A 44 2.732 -7.834 -2.309 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.288 -7.594 -2.639 1.00 0.00 H new ATOM 0 HB3 TYR A 44 0.896 -6.305 -2.553 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.315 -7.195 -4.752 1.00 0.00 H new ATOM 0 HD2 TYR A 44 2.965 -7.392 -4.477 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -1.156 -7.171 -7.227 1.00 0.00 H new ATOM 0 HE2 TYR A 44 3.126 -7.368 -6.952 1.00 0.00 H new ATOM 0 HH TYR A 44 2.027 -7.287 -8.893 1.00 0.00 H new ATOM 617 N ALA A 45 1.729 -9.894 -0.558 1.00 0.00 N ATOM 618 CA ALA A 45 1.368 -10.377 0.808 1.00 0.00 C ATOM 619 C ALA A 45 2.368 -9.865 1.850 1.00 0.00 C ATOM 620 O ALA A 45 2.599 -10.496 2.862 1.00 0.00 O ATOM 621 CB ALA A 45 1.428 -11.902 0.715 1.00 0.00 C ATOM 0 H ALA A 45 2.277 -10.547 -1.118 1.00 0.00 H new ATOM 0 HA ALA A 45 0.386 -10.020 1.119 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.174 -12.336 1.682 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.718 -12.249 -0.036 1.00 0.00 H new ATOM 0 HB3 ALA A 45 2.435 -12.210 0.432 1.00 0.00 H new ATOM 627 N ASN A 46 2.959 -8.725 1.616 1.00 0.00 N ATOM 628 CA ASN A 46 3.934 -8.177 2.597 1.00 0.00 C ATOM 629 C ASN A 46 3.754 -6.661 2.726 1.00 0.00 C ATOM 630 O ASN A 46 4.756 -5.965 2.761 1.00 0.00 O ATOM 631 CB ASN A 46 5.309 -8.512 2.016 1.00 0.00 C ATOM 632 CG ASN A 46 6.278 -8.806 3.159 1.00 0.00 C ATOM 633 OD1 ASN A 46 7.278 -9.471 2.969 1.00 0.00 O ATOM 634 ND2 ASN A 46 6.021 -8.337 4.347 1.00 0.00 N ATOM 635 OXT ASN A 46 2.617 -6.223 2.788 1.00 0.00 O ATOM 0 H ASN A 46 2.808 -8.150 0.787 1.00 0.00 H new ATOM 0 HA ASN A 46 3.802 -8.597 3.594 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.237 -9.374 1.353 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.677 -7.679 1.417 1.00 0.00 H new ATOM 0 HD21 ASN A 46 6.659 -8.527 5.120 1.00 0.00 H new ATOM 0 HD22 ASN A 46 5.182 -7.779 4.505 1.00 0.00 H new