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= 0.108 K(o=-1.5,f=-3.2) USER MOD Set 1.2: A 30 THR OG1 : rot -7:sc= -1.64! USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 71:sc= 0.365 USER MOD Single : A 11 SER OG : rot -90:sc= 0.275 USER MOD Single : A 14 ASN : amide:sc= -0.136 K(o=-0.14,f=-2.4!) USER MOD Single : A 21 THR OG1 : rot 127:sc= 1.06 USER MOD Single : A 28 THR OG1 : rot 97:sc= 0.198 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= -0.234 X(o=-0.23,f=-0.017) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.006 -3.089 4.609 1.00 0.00 N ATOM 2 C THR A 1 -5.678 -3.273 3.778 1.00 0.00 C ATOM 3 O THR A 1 -6.027 -2.635 2.806 1.00 0.00 O ATOM 4 CB THR A 1 -6.983 -5.257 4.595 1.00 0.00 C ATOM 5 OG1 THR A 1 -7.931 -5.698 5.557 1.00 0.00 O ATOM 6 CG2 THR A 1 -5.687 -6.056 4.748 1.00 0.00 C ATOM 16 N THR A 2 -4.422 -3.563 3.981 1.00 0.00 N ATOM 17 CA THR A 2 -3.386 -3.108 3.011 1.00 0.00 C ATOM 18 C THR A 2 -2.403 -4.242 2.718 1.00 0.00 C ATOM 19 O THR A 2 -1.898 -4.888 3.614 1.00 0.00 O ATOM 20 CB THR A 2 -2.671 -1.948 3.703 1.00 0.00 C ATOM 21 OG1 THR A 2 -3.613 -0.930 4.017 1.00 0.00 O ATOM 22 CG2 THR A 2 -1.597 -1.384 2.771 1.00 0.00 C ATOM 0 H THR A 2 -4.069 -4.095 4.776 1.00 0.00 H new ATOM 0 HA THR A 2 -3.820 -2.807 2.058 1.00 0.00 H new ATOM 0 HB THR A 2 -2.204 -2.303 4.621 1.00 0.00 H new ATOM 0 HG1 THR A 2 -3.155 -0.187 4.462 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.086 -0.556 3.263 1.00 0.00 H new ATOM 0 HG22 THR A 2 -0.876 -2.165 2.532 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.063 -1.028 1.852 1.00 0.00 H new ATOM 30 N CYS A 3 -2.124 -4.487 1.469 1.00 0.00 N ATOM 31 CA CYS A 3 -1.172 -5.577 1.118 1.00 0.00 C ATOM 32 C CYS A 3 -0.145 -5.065 0.101 1.00 0.00 C ATOM 33 O CYS A 3 -0.415 -4.988 -1.083 1.00 0.00 O ATOM 34 CB CYS A 3 -2.039 -6.685 0.510 1.00 0.00 C ATOM 35 SG CYS A 3 -2.510 -7.865 1.804 1.00 0.00 S ATOM 0 H CYS A 3 -2.514 -3.979 0.675 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.612 -5.936 1.981 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.930 -6.255 0.054 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.491 -7.197 -0.281 1.00 0.00 H new ATOM 40 N CYS A 4 1.031 -4.715 0.553 1.00 0.00 N ATOM 41 CA CYS A 4 2.076 -4.208 -0.384 1.00 0.00 C ATOM 42 C CYS A 4 3.030 -5.344 -0.775 1.00 0.00 C ATOM 43 O CYS A 4 3.111 -6.348 -0.096 1.00 0.00 O ATOM 44 CB CYS A 4 2.819 -3.124 0.401 1.00 0.00 C ATOM 45 SG CYS A 4 1.629 -1.941 1.083 1.00 0.00 S ATOM 0 H CYS A 4 1.313 -4.759 1.532 1.00 0.00 H new ATOM 0 HA CYS A 4 1.651 -3.819 -1.309 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.398 -3.577 1.206 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.526 -2.609 -0.250 1.00 0.00 H new ATOM 50 N PRO A 5 3.715 -5.146 -1.871 1.00 0.00 N ATOM 51 CA PRO A 5 4.671 -6.166 -2.381 1.00 0.00 C ATOM 52 C PRO A 5 5.887 -6.334 -1.462 1.00 0.00 C ATOM 53 O PRO A 5 6.674 -7.241 -1.642 1.00 0.00 O ATOM 54 CB PRO A 5 5.091 -5.611 -3.741 1.00 0.00 C ATOM 55 CG PRO A 5 4.857 -4.140 -3.639 1.00 0.00 C ATOM 56 CD PRO A 5 3.667 -3.963 -2.735 1.00 0.00 C ATOM 0 HA PRO A 5 4.222 -7.158 -2.436 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.137 -5.832 -3.953 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.503 -6.051 -4.547 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.733 -3.634 -3.232 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.667 -3.708 -4.621 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.735 -3.041 -2.157 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.736 -3.917 -3.301 1.00 0.00 H new ATOM 64 N SER A 6 6.061 -5.489 -0.481 1.00 0.00 N ATOM 65 CA SER A 6 7.243 -5.655 0.416 1.00 0.00 C ATOM 66 C SER A 6 7.393 -4.455 1.348 1.00 0.00 C ATOM 67 O SER A 6 6.662 -3.489 1.260 1.00 0.00 O ATOM 68 CB SER A 6 8.448 -5.750 -0.522 1.00 0.00 C ATOM 69 OG SER A 6 9.054 -7.028 -0.380 1.00 0.00 O ATOM 0 H SER A 6 5.448 -4.703 -0.263 1.00 0.00 H new ATOM 0 HA SER A 6 7.144 -6.535 1.052 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.133 -5.597 -1.554 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.168 -4.965 -0.289 1.00 0.00 H new ATOM 0 HG SER A 6 8.471 -7.712 -0.772 1.00 0.00 H new ATOM 75 N ILE A 7 8.342 -4.512 2.241 1.00 0.00 N ATOM 76 CA ILE A 7 8.547 -3.378 3.181 1.00 0.00 C ATOM 77 C ILE A 7 8.753 -2.084 2.394 1.00 0.00 C ATOM 78 O ILE A 7 8.248 -1.040 2.756 1.00 0.00 O ATOM 79 CB ILE A 7 9.807 -3.743 3.967 1.00 0.00 C ATOM 80 CG1 ILE A 7 9.509 -4.934 4.881 1.00 0.00 C ATOM 81 CG2 ILE A 7 10.250 -2.549 4.813 1.00 0.00 C ATOM 82 CD1 ILE A 7 8.484 -4.524 5.941 1.00 0.00 C ATOM 0 H ILE A 7 8.984 -5.296 2.359 1.00 0.00 H new ATOM 0 HA ILE A 7 7.693 -3.217 3.839 1.00 0.00 H new ATOM 0 HB ILE A 7 10.604 -4.007 3.271 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.126 -5.769 4.294 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.426 -5.276 5.361 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.148 -2.812 5.372 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.463 -1.701 4.162 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.455 -2.281 5.509 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.273 -5.373 6.591 1.00 0.00 H new ATOM 0 HD12 ILE A 7 8.884 -3.703 6.536 1.00 0.00 H new ATOM 0 HD13 ILE A 7 7.564 -4.204 5.453 1.00 0.00 H new ATOM 94 N VAL A 8 9.484 -2.146 1.314 1.00 0.00 N ATOM 95 CA VAL A 8 9.713 -0.920 0.499 1.00 0.00 C ATOM 96 C VAL A 8 8.372 -0.291 0.117 1.00 0.00 C ATOM 97 O VAL A 8 8.048 0.803 0.531 1.00 0.00 O ATOM 98 CB VAL A 8 10.449 -1.404 -0.748 1.00 0.00 C ATOM 99 CG1 VAL A 8 10.572 -0.250 -1.743 1.00 0.00 C ATOM 100 CG2 VAL A 8 11.844 -1.896 -0.357 1.00 0.00 C ATOM 0 H VAL A 8 9.932 -2.992 0.962 1.00 0.00 H new ATOM 0 HA VAL A 8 10.282 -0.163 1.039 1.00 0.00 H new ATOM 0 HB VAL A 8 9.893 -2.222 -1.207 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.097 -0.593 -2.635 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.577 0.099 -2.020 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.129 0.567 -1.285 1.00 0.00 H new ATOM 0 HG21 VAL A 8 12.370 -2.242 -1.247 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.403 -1.080 0.101 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.754 -2.718 0.354 1.00 0.00 H new ATOM 110 N ALA A 9 7.586 -0.979 -0.665 1.00 0.00 N ATOM 111 CA ALA A 9 6.263 -0.419 -1.060 1.00 0.00 C ATOM 112 C ALA A 9 5.535 0.075 0.186 1.00 0.00 C ATOM 113 O ALA A 9 5.302 1.256 0.358 1.00 0.00 O ATOM 114 CB ALA A 9 5.503 -1.587 -1.689 1.00 0.00 C ATOM 0 H ALA A 9 7.801 -1.900 -1.046 1.00 0.00 H new ATOM 0 HA ALA A 9 6.352 0.420 -1.750 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.516 -1.250 -2.006 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.055 -1.957 -2.553 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.396 -2.388 -0.957 1.00 0.00 H new ATOM 120 N ARG A 10 5.187 -0.821 1.066 1.00 0.00 N ATOM 121 CA ARG A 10 4.491 -0.414 2.307 1.00 0.00 C ATOM 122 C ARG A 10 5.168 0.821 2.911 1.00 0.00 C ATOM 123 O ARG A 10 4.552 1.595 3.615 1.00 0.00 O ATOM 124 CB ARG A 10 4.644 -1.624 3.223 1.00 0.00 C ATOM 125 CG ARG A 10 3.582 -1.576 4.314 1.00 0.00 C ATOM 126 CD ARG A 10 2.552 -2.671 4.046 1.00 0.00 C ATOM 127 NE ARG A 10 2.847 -3.722 5.054 1.00 0.00 N ATOM 128 CZ ARG A 10 2.129 -3.806 6.141 1.00 0.00 C ATOM 129 NH1 ARG A 10 0.941 -4.343 6.101 1.00 0.00 N ATOM 130 NH2 ARG A 10 2.599 -3.348 7.270 1.00 0.00 N ATOM 0 H ARG A 10 5.358 -1.822 0.974 1.00 0.00 H new ATOM 0 HA ARG A 10 3.447 -0.144 2.146 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.546 -2.544 2.647 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.638 -1.632 3.669 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.040 -1.720 5.293 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.099 -0.599 4.328 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.535 -2.293 4.154 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.642 -3.059 3.031 1.00 0.00 H new ATOM 0 HE ARG A 10 3.611 -4.379 4.896 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.571 -4.698 5.219 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.382 -4.408 6.952 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.527 -2.925 7.302 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.039 -3.413 8.120 1.00 0.00 H new ATOM 144 N SER A 11 6.430 1.012 2.634 1.00 0.00 N ATOM 145 CA SER A 11 7.143 2.200 3.189 1.00 0.00 C ATOM 146 C SER A 11 6.615 3.481 2.536 1.00 0.00 C ATOM 147 O SER A 11 6.234 4.418 3.207 1.00 0.00 O ATOM 148 CB SER A 11 8.616 1.982 2.843 1.00 0.00 C ATOM 149 OG SER A 11 9.004 2.894 1.825 1.00 0.00 O ATOM 0 H SER A 11 6.997 0.399 2.049 1.00 0.00 H new ATOM 0 HA SER A 11 6.995 2.307 4.264 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.234 2.126 3.729 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.774 0.957 2.507 1.00 0.00 H new ATOM 0 HG SER A 11 8.844 2.491 0.946 1.00 0.00 H new ATOM 155 N ASN A 12 6.587 3.527 1.230 1.00 0.00 N ATOM 156 CA ASN A 12 6.076 4.749 0.543 1.00 0.00 C ATOM 157 C ASN A 12 4.565 4.851 0.746 1.00 0.00 C ATOM 158 O ASN A 12 4.046 5.863 1.173 1.00 0.00 O ATOM 159 CB ASN A 12 6.394 4.554 -0.942 1.00 0.00 C ATOM 160 CG ASN A 12 7.785 3.938 -1.102 1.00 0.00 C ATOM 161 OD1 ASN A 12 8.781 4.574 -0.824 1.00 0.00 O ATOM 162 ND2 ASN A 12 7.894 2.714 -1.544 1.00 0.00 N ATOM 0 H ASN A 12 6.894 2.776 0.612 1.00 0.00 H new ATOM 0 HA ASN A 12 6.530 5.660 0.933 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.646 3.908 -1.401 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.349 5.512 -1.461 1.00 0.00 H new ATOM 0 HD21 ASN A 12 8.816 2.292 -1.656 1.00 0.00 H new ATOM 0 HD22 ASN A 12 7.057 2.180 -1.778 1.00 0.00 H new ATOM 169 N PHE A 13 3.859 3.798 0.445 1.00 0.00 N ATOM 170 CA PHE A 13 2.381 3.806 0.617 1.00 0.00 C ATOM 171 C PHE A 13 2.004 4.480 1.938 1.00 0.00 C ATOM 172 O PHE A 13 1.121 5.314 1.996 1.00 0.00 O ATOM 173 CB PHE A 13 1.992 2.329 0.647 1.00 0.00 C ATOM 174 CG PHE A 13 0.547 2.202 1.053 1.00 0.00 C ATOM 175 CD1 PHE A 13 0.204 1.523 2.228 1.00 0.00 C ATOM 176 CD2 PHE A 13 -0.451 2.766 0.255 1.00 0.00 C ATOM 177 CE1 PHE A 13 -1.140 1.408 2.602 1.00 0.00 C ATOM 178 CE2 PHE A 13 -1.794 2.653 0.628 1.00 0.00 C ATOM 179 CZ PHE A 13 -2.139 1.974 1.801 1.00 0.00 C ATOM 0 H PHE A 13 4.246 2.926 0.085 1.00 0.00 H new ATOM 0 HA PHE A 13 1.873 4.355 -0.175 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.147 1.881 -0.334 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.627 1.788 1.348 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.976 1.088 2.846 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.185 3.290 -0.651 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.406 0.883 3.508 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.565 3.090 0.010 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.176 1.886 2.089 1.00 0.00 H new ATOM 189 N ASN A 14 2.675 4.126 2.997 1.00 0.00 N ATOM 190 CA ASN A 14 2.367 4.740 4.321 1.00 0.00 C ATOM 191 C ASN A 14 2.965 6.143 4.387 1.00 0.00 C ATOM 192 O ASN A 14 2.559 6.972 5.177 1.00 0.00 O ATOM 193 CB ASN A 14 3.033 3.825 5.349 1.00 0.00 C ATOM 194 CG ASN A 14 2.073 2.697 5.730 1.00 0.00 C ATOM 195 OD1 ASN A 14 0.873 2.833 5.592 1.00 0.00 O ATOM 196 ND2 ASN A 14 2.552 1.581 6.207 1.00 0.00 N ATOM 0 H ASN A 14 3.426 3.436 3.004 1.00 0.00 H new ATOM 0 HA ASN A 14 1.296 4.834 4.499 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.954 3.410 4.939 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.308 4.397 6.235 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.920 0.823 6.464 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.559 1.466 6.323 1.00 0.00 H new ATOM 203 N VAL A 15 3.931 6.408 3.556 1.00 0.00 N ATOM 204 CA VAL A 15 4.573 7.750 3.549 1.00 0.00 C ATOM 205 C VAL A 15 3.711 8.732 2.746 1.00 0.00 C ATOM 206 O VAL A 15 3.742 9.927 2.963 1.00 0.00 O ATOM 207 CB VAL A 15 5.944 7.500 2.892 1.00 0.00 C ATOM 208 CG1 VAL A 15 6.127 8.351 1.628 1.00 0.00 C ATOM 209 CG2 VAL A 15 7.045 7.839 3.893 1.00 0.00 C ATOM 0 H VAL A 15 4.307 5.747 2.876 1.00 0.00 H new ATOM 0 HA VAL A 15 4.682 8.194 4.539 1.00 0.00 H new ATOM 0 HB VAL A 15 5.999 6.451 2.603 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.105 8.149 1.191 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.349 8.102 0.906 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.057 9.407 1.887 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.019 7.665 3.436 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.963 8.886 4.183 1.00 0.00 H new ATOM 0 HG23 VAL A 15 6.941 7.208 4.776 1.00 0.00 H new ATOM 219 N CYS A 16 2.947 8.228 1.819 1.00 0.00 N ATOM 220 CA CYS A 16 2.083 9.115 0.991 1.00 0.00 C ATOM 221 C CYS A 16 0.741 9.360 1.700 1.00 0.00 C ATOM 222 O CYS A 16 0.066 10.336 1.446 1.00 0.00 O ATOM 223 CB CYS A 16 1.903 8.344 -0.326 1.00 0.00 C ATOM 224 SG CYS A 16 0.329 8.774 -1.113 1.00 0.00 S ATOM 0 H CYS A 16 2.883 7.234 1.598 1.00 0.00 H new ATOM 0 HA CYS A 16 2.514 10.102 0.823 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.727 8.572 -1.002 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.937 7.272 -0.133 1.00 0.00 H new ATOM 229 N ARG A 17 0.356 8.484 2.586 1.00 0.00 N ATOM 230 CA ARG A 17 -0.932 8.667 3.312 1.00 0.00 C ATOM 231 C ARG A 17 -0.697 9.485 4.583 1.00 0.00 C ATOM 232 O ARG A 17 -1.622 9.853 5.280 1.00 0.00 O ATOM 233 CB ARG A 17 -1.393 7.251 3.661 1.00 0.00 C ATOM 234 CG ARG A 17 -2.574 7.325 4.629 1.00 0.00 C ATOM 235 CD ARG A 17 -3.715 8.107 3.978 1.00 0.00 C ATOM 236 NE ARG A 17 -4.761 8.208 5.034 1.00 0.00 N ATOM 237 CZ ARG A 17 -5.340 9.352 5.277 1.00 0.00 C ATOM 238 NH1 ARG A 17 -4.775 10.213 6.079 1.00 0.00 N ATOM 239 NH2 ARG A 17 -6.484 9.636 4.717 1.00 0.00 N ATOM 0 H ARG A 17 0.880 7.646 2.839 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.675 9.200 2.719 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.684 6.718 2.756 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -0.574 6.691 4.112 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -2.909 6.321 4.889 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.269 7.810 5.556 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.384 9.094 3.654 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.093 7.592 3.095 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.025 7.381 5.569 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.880 9.992 6.516 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.228 11.107 6.268 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.925 8.964 4.090 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.937 10.530 4.907 1.00 0.00 H new ATOM 253 N LEU A 18 0.539 9.777 4.880 1.00 0.00 N ATOM 254 CA LEU A 18 0.857 10.571 6.087 1.00 0.00 C ATOM 255 C LEU A 18 0.363 12.016 5.930 1.00 0.00 C ATOM 256 O LEU A 18 -0.205 12.573 6.848 1.00 0.00 O ATOM 257 CB LEU A 18 2.379 10.523 6.167 1.00 0.00 C ATOM 258 CG LEU A 18 2.800 9.815 7.453 1.00 0.00 C ATOM 259 CD1 LEU A 18 4.319 9.633 7.464 1.00 0.00 C ATOM 260 CD2 LEU A 18 2.381 10.656 8.660 1.00 0.00 C ATOM 0 H LEU A 18 1.348 9.493 4.327 1.00 0.00 H new ATOM 0 HA LEU A 18 0.378 10.184 6.986 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.783 9.998 5.301 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.787 11.534 6.146 1.00 0.00 H new ATOM 0 HG LEU A 18 2.316 8.839 7.503 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.618 9.128 8.382 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.620 9.033 6.605 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.803 10.608 7.413 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.682 10.150 9.578 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.864 11.632 8.609 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.299 10.786 8.655 1.00 0.00 H new ATOM 272 N PRO A 19 0.596 12.585 4.771 1.00 0.00 N ATOM 273 CA PRO A 19 0.163 13.980 4.522 1.00 0.00 C ATOM 274 C PRO A 19 -1.353 14.057 4.354 1.00 0.00 C ATOM 275 O PRO A 19 -2.066 14.456 5.255 1.00 0.00 O ATOM 276 CB PRO A 19 0.891 14.363 3.236 1.00 0.00 C ATOM 277 CG PRO A 19 1.174 13.070 2.540 1.00 0.00 C ATOM 278 CD PRO A 19 1.269 12.000 3.600 1.00 0.00 C ATOM 0 HA PRO A 19 0.398 14.653 5.347 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.277 15.016 2.616 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.813 14.903 3.452 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.383 12.836 1.828 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.103 13.134 1.974 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.781 11.079 3.280 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.307 11.751 3.821 1.00 0.00 H new ATOM 286 N GLY A 20 -1.857 13.684 3.216 1.00 0.00 N ATOM 287 CA GLY A 20 -3.326 13.740 3.004 1.00 0.00 C ATOM 288 C GLY A 20 -3.686 12.955 1.748 1.00 0.00 C ATOM 289 O GLY A 20 -4.659 13.247 1.083 1.00 0.00 O ATOM 0 H GLY A 20 -1.315 13.342 2.422 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.845 13.324 3.867 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.651 14.776 2.905 1.00 0.00 H new ATOM 293 N THR A 21 -2.912 11.959 1.415 1.00 0.00 N ATOM 294 CA THR A 21 -3.218 11.170 0.211 1.00 0.00 C ATOM 295 C THR A 21 -3.999 9.921 0.579 1.00 0.00 C ATOM 296 O THR A 21 -3.723 9.272 1.569 1.00 0.00 O ATOM 297 CB THR A 21 -1.882 10.740 -0.372 1.00 0.00 C ATOM 298 OG1 THR A 21 -0.937 11.794 -0.243 1.00 0.00 O ATOM 299 CG2 THR A 21 -2.074 10.382 -1.848 1.00 0.00 C ATOM 0 H THR A 21 -2.083 11.665 1.931 1.00 0.00 H new ATOM 0 HA THR A 21 -3.810 11.759 -0.489 1.00 0.00 H new ATOM 0 HB THR A 21 -1.508 9.870 0.167 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.133 11.459 0.206 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.120 10.072 -2.274 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.792 9.566 -1.934 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.447 11.252 -2.388 1.00 0.00 H new ATOM 307 N PRO A 22 -4.912 9.606 -0.270 1.00 0.00 N ATOM 308 CA PRO A 22 -5.721 8.397 -0.101 1.00 0.00 C ATOM 309 C PRO A 22 -4.864 7.192 -0.462 1.00 0.00 C ATOM 310 O PRO A 22 -4.293 7.126 -1.531 1.00 0.00 O ATOM 311 CB PRO A 22 -6.859 8.579 -1.095 1.00 0.00 C ATOM 312 CG PRO A 22 -6.317 9.511 -2.134 1.00 0.00 C ATOM 313 CD PRO A 22 -5.269 10.360 -1.459 1.00 0.00 C ATOM 0 HA PRO A 22 -6.092 8.242 0.912 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.156 7.627 -1.535 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.743 8.996 -0.612 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.885 8.953 -2.965 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.111 10.133 -2.546 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.406 10.516 -2.106 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.658 11.346 -1.204 1.00 0.00 H new ATOM 321 N GLU A 23 -4.761 6.263 0.436 1.00 0.00 N ATOM 322 CA GLU A 23 -3.939 5.039 0.197 1.00 0.00 C ATOM 323 C GLU A 23 -3.970 4.626 -1.283 1.00 0.00 C ATOM 324 O GLU A 23 -3.032 4.046 -1.793 1.00 0.00 O ATOM 325 CB GLU A 23 -4.600 3.968 1.066 1.00 0.00 C ATOM 326 CG GLU A 23 -4.267 4.233 2.533 1.00 0.00 C ATOM 327 CD GLU A 23 -4.732 3.052 3.388 1.00 0.00 C ATOM 328 OE1 GLU A 23 -4.197 2.882 4.471 1.00 0.00 O ATOM 329 OE2 GLU A 23 -5.616 2.337 2.945 1.00 0.00 O ATOM 0 H GLU A 23 -5.219 6.295 1.347 1.00 0.00 H new ATOM 0 HA GLU A 23 -2.889 5.196 0.443 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -5.680 3.979 0.918 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.248 2.978 0.774 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.193 4.380 2.652 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -4.753 5.150 2.867 1.00 0.00 H new ATOM 336 N ALA A 24 -5.033 4.925 -1.976 1.00 0.00 N ATOM 337 CA ALA A 24 -5.111 4.555 -3.418 1.00 0.00 C ATOM 338 C ALA A 24 -3.949 5.191 -4.186 1.00 0.00 C ATOM 339 O ALA A 24 -3.248 4.531 -4.927 1.00 0.00 O ATOM 340 CB ALA A 24 -6.450 5.113 -3.900 1.00 0.00 C ATOM 0 H ALA A 24 -5.851 5.409 -1.607 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.043 3.479 -3.575 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.582 4.881 -4.957 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.260 4.663 -3.326 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.465 6.194 -3.762 1.00 0.00 H new ATOM 346 N LEU A 25 -3.732 6.468 -4.011 1.00 0.00 N ATOM 347 CA LEU A 25 -2.610 7.135 -4.725 1.00 0.00 C ATOM 348 C LEU A 25 -1.270 6.671 -4.144 1.00 0.00 C ATOM 349 O LEU A 25 -0.258 6.653 -4.819 1.00 0.00 O ATOM 350 CB LEU A 25 -2.830 8.622 -4.464 1.00 0.00 C ATOM 351 CG LEU A 25 -2.874 9.370 -5.795 1.00 0.00 C ATOM 352 CD1 LEU A 25 -4.306 9.826 -6.079 1.00 0.00 C ATOM 353 CD2 LEU A 25 -1.957 10.590 -5.722 1.00 0.00 C ATOM 0 H LEU A 25 -4.284 7.075 -3.405 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.585 6.904 -5.790 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.762 8.773 -3.919 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.028 9.015 -3.840 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.539 8.709 -6.594 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.336 10.360 -7.029 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.961 8.957 -6.130 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.642 10.487 -5.280 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.987 11.125 -6.671 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.293 11.250 -4.922 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.936 10.266 -5.520 1.00 0.00 H new ATOM 365 N CYS A 26 -1.262 6.293 -2.894 1.00 0.00 N ATOM 366 CA CYS A 26 0.003 5.830 -2.256 1.00 0.00 C ATOM 367 C CYS A 26 0.349 4.411 -2.715 1.00 0.00 C ATOM 368 O CYS A 26 1.504 4.056 -2.849 1.00 0.00 O ATOM 369 CB CYS A 26 -0.290 5.851 -0.756 1.00 0.00 C ATOM 370 SG CYS A 26 -0.980 7.462 -0.314 1.00 0.00 S ATOM 0 H CYS A 26 -2.081 6.285 -2.285 1.00 0.00 H new ATOM 0 HA CYS A 26 0.853 6.459 -2.521 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.991 5.057 -0.498 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.624 5.665 -0.191 1.00 0.00 H new ATOM 375 N ALA A 27 -0.641 3.601 -2.970 1.00 0.00 N ATOM 376 CA ALA A 27 -0.359 2.212 -3.432 1.00 0.00 C ATOM 377 C ALA A 27 -0.380 2.162 -4.953 1.00 0.00 C ATOM 378 O ALA A 27 -0.109 1.149 -5.568 1.00 0.00 O ATOM 379 CB ALA A 27 -1.478 1.353 -2.840 1.00 0.00 C ATOM 0 H ALA A 27 -1.629 3.839 -2.879 1.00 0.00 H new ATOM 0 HA ALA A 27 0.622 1.858 -3.115 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.336 0.314 -3.139 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.455 1.424 -1.753 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.441 1.708 -3.206 1.00 0.00 H new ATOM 385 N THR A 28 -0.688 3.264 -5.554 1.00 0.00 N ATOM 386 CA THR A 28 -0.727 3.334 -7.036 1.00 0.00 C ATOM 387 C THR A 28 0.678 3.645 -7.560 1.00 0.00 C ATOM 388 O THR A 28 1.097 3.142 -8.583 1.00 0.00 O ATOM 389 CB THR A 28 -1.727 4.468 -7.329 1.00 0.00 C ATOM 390 OG1 THR A 28 -2.969 3.902 -7.725 1.00 0.00 O ATOM 391 CG2 THR A 28 -1.210 5.381 -8.443 1.00 0.00 C ATOM 0 H THR A 28 -0.919 4.136 -5.077 1.00 0.00 H new ATOM 0 HA THR A 28 -1.033 2.407 -7.520 1.00 0.00 H new ATOM 0 HB THR A 28 -1.852 5.064 -6.425 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.571 3.861 -6.953 1.00 0.00 H new ATOM 0 HG21 THR A 28 -1.935 6.173 -8.630 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.260 5.822 -8.140 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.066 4.799 -9.353 1.00 0.00 H new ATOM 399 N TYR A 29 1.410 4.466 -6.857 1.00 0.00 N ATOM 400 CA TYR A 29 2.789 4.801 -7.308 1.00 0.00 C ATOM 401 C TYR A 29 3.784 3.784 -6.746 1.00 0.00 C ATOM 402 O TYR A 29 4.705 3.366 -7.420 1.00 0.00 O ATOM 403 CB TYR A 29 3.070 6.192 -6.741 1.00 0.00 C ATOM 404 CG TYR A 29 4.477 6.602 -7.101 1.00 0.00 C ATOM 405 CD1 TYR A 29 5.029 6.207 -8.325 1.00 0.00 C ATOM 406 CD2 TYR A 29 5.231 7.379 -6.212 1.00 0.00 C ATOM 407 CE1 TYR A 29 6.333 6.587 -8.661 1.00 0.00 C ATOM 408 CE2 TYR A 29 6.535 7.759 -6.548 1.00 0.00 C ATOM 409 CZ TYR A 29 7.087 7.363 -7.772 1.00 0.00 C ATOM 410 OH TYR A 29 8.373 7.739 -8.105 1.00 0.00 O ATOM 0 H TYR A 29 1.113 4.918 -5.992 1.00 0.00 H new ATOM 0 HA TYR A 29 2.885 4.780 -8.394 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.356 6.912 -7.141 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.946 6.188 -5.658 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.448 5.608 -9.011 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.806 7.685 -5.267 1.00 0.00 H new ATOM 0 HE1 TYR A 29 6.758 6.282 -9.606 1.00 0.00 H new ATOM 0 HE2 TYR A 29 7.116 8.358 -5.863 1.00 0.00 H new ATOM 0 HH TYR A 29 8.755 8.275 -7.379 1.00 0.00 H new ATOM 420 N THR A 30 3.609 3.380 -5.515 1.00 0.00 N ATOM 421 CA THR A 30 4.551 2.390 -4.920 1.00 0.00 C ATOM 422 C THR A 30 4.195 0.972 -5.386 1.00 0.00 C ATOM 423 O THR A 30 4.992 0.060 -5.292 1.00 0.00 O ATOM 424 CB THR A 30 4.395 2.545 -3.405 1.00 0.00 C ATOM 425 OG1 THR A 30 5.581 2.101 -2.763 1.00 0.00 O ATOM 426 CG2 THR A 30 3.210 1.721 -2.909 1.00 0.00 C ATOM 0 H THR A 30 2.858 3.692 -4.899 1.00 0.00 H new ATOM 0 HA THR A 30 5.583 2.560 -5.226 1.00 0.00 H new ATOM 0 HB THR A 30 4.218 3.595 -3.171 1.00 0.00 H new ATOM 0 HG1 THR A 30 6.179 1.694 -3.425 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.110 1.840 -1.830 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.298 2.064 -3.398 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.374 0.669 -3.144 1.00 0.00 H new ATOM 434 N GLY A 31 3.008 0.782 -5.900 1.00 0.00 N ATOM 435 CA GLY A 31 2.617 -0.573 -6.380 1.00 0.00 C ATOM 436 C GLY A 31 1.716 -1.256 -5.349 1.00 0.00 C ATOM 437 O GLY A 31 0.791 -1.963 -5.697 1.00 0.00 O ATOM 0 H GLY A 31 2.296 1.504 -6.007 1.00 0.00 H new ATOM 0 HA2 GLY A 31 2.096 -0.493 -7.334 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.508 -1.177 -6.553 1.00 0.00 H new ATOM 441 N CYS A 32 1.977 -1.059 -4.085 1.00 0.00 N ATOM 442 CA CYS A 32 1.130 -1.708 -3.043 1.00 0.00 C ATOM 443 C CYS A 32 -0.347 -1.617 -3.431 1.00 0.00 C ATOM 444 O CYS A 32 -0.737 -0.798 -4.239 1.00 0.00 O ATOM 445 CB CYS A 32 1.398 -0.928 -1.758 1.00 0.00 C ATOM 446 SG CYS A 32 0.348 -1.580 -0.436 1.00 0.00 S ATOM 0 H CYS A 32 2.737 -0.479 -3.730 1.00 0.00 H new ATOM 0 HA CYS A 32 1.364 -2.766 -2.926 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.448 -1.013 -1.480 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.193 0.131 -1.912 1.00 0.00 H new ATOM 451 N ILE A 33 -1.170 -2.455 -2.866 1.00 0.00 N ATOM 452 CA ILE A 33 -2.619 -2.417 -3.211 1.00 0.00 C ATOM 453 C ILE A 33 -3.475 -2.557 -1.951 1.00 0.00 C ATOM 454 O ILE A 33 -3.121 -3.254 -1.019 1.00 0.00 O ATOM 455 CB ILE A 33 -2.836 -3.612 -4.137 1.00 0.00 C ATOM 456 CG1 ILE A 33 -2.368 -4.891 -3.437 1.00 0.00 C ATOM 457 CG2 ILE A 33 -2.031 -3.414 -5.423 1.00 0.00 C ATOM 458 CD1 ILE A 33 -3.544 -5.863 -3.302 1.00 0.00 C ATOM 0 H ILE A 33 -0.903 -3.163 -2.182 1.00 0.00 H new ATOM 0 HA ILE A 33 -2.903 -1.475 -3.681 1.00 0.00 H new ATOM 0 HB ILE A 33 -3.895 -3.695 -4.380 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.563 -5.355 -4.006 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -1.966 -4.652 -2.453 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.186 -4.267 -6.084 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -2.361 -2.503 -5.922 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.972 -3.331 -5.180 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.209 -6.773 -2.804 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -4.335 -5.398 -2.714 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -3.926 -6.112 -4.292 1.00 0.00 H new ATOM 470 N ILE A 34 -4.601 -1.902 -1.920 1.00 0.00 N ATOM 471 CA ILE A 34 -5.491 -1.994 -0.730 1.00 0.00 C ATOM 472 C ILE A 34 -6.723 -2.836 -1.063 1.00 0.00 C ATOM 473 O ILE A 34 -7.128 -2.933 -2.205 1.00 0.00 O ATOM 474 CB ILE A 34 -5.891 -0.552 -0.428 1.00 0.00 C ATOM 475 CG1 ILE A 34 -4.632 0.280 -0.175 1.00 0.00 C ATOM 476 CG2 ILE A 34 -6.782 -0.517 0.814 1.00 0.00 C ATOM 477 CD1 ILE A 34 -4.283 1.078 -1.432 1.00 0.00 C ATOM 0 H ILE A 34 -4.945 -1.304 -2.671 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.002 -2.468 0.122 1.00 0.00 H new ATOM 0 HB ILE A 34 -6.437 -0.141 -1.277 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.794 0.957 0.664 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.802 -0.372 0.096 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.067 0.513 1.029 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -7.678 -1.112 0.636 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.237 -0.927 1.664 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.386 1.670 -1.250 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.103 0.392 -2.260 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.111 1.741 -1.683 1.00 0.00 H new ATOM 489 N ILE A 35 -7.322 -3.451 -0.082 1.00 0.00 N ATOM 490 CA ILE A 35 -8.524 -4.288 -0.360 1.00 0.00 C ATOM 491 C ILE A 35 -9.538 -4.166 0.778 1.00 0.00 C ATOM 492 O ILE A 35 -9.185 -3.851 1.897 1.00 0.00 O ATOM 493 CB ILE A 35 -7.992 -5.717 -0.449 1.00 0.00 C ATOM 494 CG1 ILE A 35 -7.060 -5.986 0.736 1.00 0.00 C ATOM 495 CG2 ILE A 35 -7.216 -5.892 -1.756 1.00 0.00 C ATOM 496 CD1 ILE A 35 -6.876 -7.495 0.910 1.00 0.00 C ATOM 0 H ILE A 35 -7.034 -3.411 0.896 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.037 -3.981 -1.271 1.00 0.00 H new ATOM 0 HB ILE A 35 -8.826 -6.418 -0.425 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.095 -5.508 0.568 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.477 -5.553 1.645 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.836 -6.912 -1.820 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -7.877 -5.697 -2.601 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.381 -5.192 -1.780 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.213 -7.686 1.754 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.844 -7.960 1.097 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.440 -7.915 0.004 1.00 0.00 H new ATOM 508 N PRO A 36 -10.772 -4.430 0.448 1.00 0.00 N ATOM 509 CA PRO A 36 -11.862 -4.358 1.449 1.00 0.00 C ATOM 510 C PRO A 36 -11.807 -5.577 2.374 1.00 0.00 C ATOM 511 O PRO A 36 -12.598 -5.713 3.286 1.00 0.00 O ATOM 512 CB PRO A 36 -13.130 -4.375 0.602 1.00 0.00 C ATOM 513 CG PRO A 36 -12.739 -5.053 -0.675 1.00 0.00 C ATOM 514 CD PRO A 36 -11.264 -4.815 -0.879 1.00 0.00 C ATOM 0 HA PRO A 36 -11.801 -3.480 2.092 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.932 -4.915 1.105 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.493 -3.364 0.416 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.952 -6.121 -0.623 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.312 -4.654 -1.512 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.763 -5.712 -1.244 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.086 -4.029 -1.613 1.00 0.00 H new ATOM 522 N GLY A 37 -10.878 -6.465 2.143 1.00 0.00 N ATOM 523 CA GLY A 37 -10.771 -7.673 3.004 1.00 0.00 C ATOM 524 C GLY A 37 -9.299 -8.037 3.187 1.00 0.00 C ATOM 525 O GLY A 37 -8.446 -7.183 3.318 1.00 0.00 O ATOM 0 H GLY A 37 -10.189 -6.404 1.394 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -11.234 -7.485 3.973 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -11.309 -8.505 2.550 1.00 0.00 H new ATOM 529 N ALA A 38 -9.001 -9.303 3.197 1.00 0.00 N ATOM 530 CA ALA A 38 -7.587 -9.743 3.372 1.00 0.00 C ATOM 531 C ALA A 38 -7.290 -10.907 2.434 1.00 0.00 C ATOM 532 O ALA A 38 -6.753 -11.923 2.825 1.00 0.00 O ATOM 533 CB ALA A 38 -7.505 -10.204 4.814 1.00 0.00 C ATOM 0 H ALA A 38 -9.678 -10.059 3.091 1.00 0.00 H new ATOM 0 HA ALA A 38 -6.871 -8.952 3.149 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -6.493 -10.546 5.030 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -7.756 -9.375 5.476 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -8.207 -11.022 4.975 1.00 0.00 H new ATOM 539 N THR A 39 -7.659 -10.764 1.203 1.00 0.00 N ATOM 540 CA THR A 39 -7.430 -11.860 0.220 1.00 0.00 C ATOM 541 C THR A 39 -6.327 -11.495 -0.769 1.00 0.00 C ATOM 542 O THR A 39 -6.093 -12.186 -1.741 1.00 0.00 O ATOM 543 CB THR A 39 -8.778 -12.034 -0.478 1.00 0.00 C ATOM 544 OG1 THR A 39 -8.936 -13.388 -0.876 1.00 0.00 O ATOM 545 CG2 THR A 39 -8.866 -11.126 -1.705 1.00 0.00 C ATOM 0 H THR A 39 -8.113 -9.932 0.826 1.00 0.00 H new ATOM 0 HA THR A 39 -7.095 -12.781 0.697 1.00 0.00 H new ATOM 0 HB THR A 39 -9.571 -11.761 0.218 1.00 0.00 H new ATOM 0 HG1 THR A 39 -9.801 -13.499 -1.322 1.00 0.00 H new ATOM 0 HG21 THR A 39 -9.832 -11.263 -2.190 1.00 0.00 H new ATOM 0 HG22 THR A 39 -8.759 -10.086 -1.397 1.00 0.00 H new ATOM 0 HG23 THR A 39 -8.070 -11.381 -2.404 1.00 0.00 H new ATOM 553 N CYS A 40 -5.648 -10.424 -0.526 1.00 0.00 N ATOM 554 CA CYS A 40 -4.554 -10.022 -1.454 1.00 0.00 C ATOM 555 C CYS A 40 -3.663 -11.237 -1.739 1.00 0.00 C ATOM 556 O CYS A 40 -3.721 -12.226 -1.035 1.00 0.00 O ATOM 557 CB CYS A 40 -3.780 -8.909 -0.736 1.00 0.00 C ATOM 558 SG CYS A 40 -3.068 -9.534 0.804 1.00 0.00 S ATOM 0 H CYS A 40 -5.796 -9.805 0.271 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.927 -9.665 -2.414 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.989 -8.531 -1.383 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -4.446 -8.072 -0.524 1.00 0.00 H new ATOM 563 N PRO A 41 -2.888 -11.133 -2.783 1.00 0.00 N ATOM 564 CA PRO A 41 -1.996 -12.251 -3.192 1.00 0.00 C ATOM 565 C PRO A 41 -0.852 -12.444 -2.194 1.00 0.00 C ATOM 566 O PRO A 41 -0.545 -11.572 -1.406 1.00 0.00 O ATOM 567 CB PRO A 41 -1.462 -11.800 -4.549 1.00 0.00 C ATOM 568 CG PRO A 41 -1.568 -10.312 -4.524 1.00 0.00 C ATOM 569 CD PRO A 41 -2.761 -9.974 -3.670 1.00 0.00 C ATOM 0 HA PRO A 41 -2.514 -13.209 -3.232 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -0.431 -12.121 -4.695 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.046 -12.225 -5.365 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -0.661 -9.867 -4.115 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -1.690 -9.916 -5.532 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.604 -9.054 -3.107 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.658 -9.830 -4.273 1.00 0.00 H new ATOM 577 N GLY A 42 -0.219 -13.586 -2.230 1.00 0.00 N ATOM 578 CA GLY A 42 0.907 -13.851 -1.292 1.00 0.00 C ATOM 579 C GLY A 42 2.138 -13.057 -1.734 1.00 0.00 C ATOM 580 O GLY A 42 3.128 -12.989 -1.033 1.00 0.00 O ATOM 0 H GLY A 42 -0.435 -14.349 -2.872 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.624 -13.568 -0.278 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.136 -14.917 -1.274 1.00 0.00 H new ATOM 584 N ASP A 43 2.084 -12.444 -2.887 1.00 0.00 N ATOM 585 CA ASP A 43 3.252 -11.648 -3.356 1.00 0.00 C ATOM 586 C ASP A 43 3.097 -10.207 -2.879 1.00 0.00 C ATOM 587 O ASP A 43 4.053 -9.464 -2.778 1.00 0.00 O ATOM 588 CB ASP A 43 3.205 -11.725 -4.882 1.00 0.00 C ATOM 589 CG ASP A 43 3.512 -13.154 -5.333 1.00 0.00 C ATOM 590 OD1 ASP A 43 3.415 -14.048 -4.509 1.00 0.00 O ATOM 591 OD2 ASP A 43 3.839 -13.330 -6.496 1.00 0.00 O ATOM 0 H ASP A 43 1.285 -12.461 -3.521 1.00 0.00 H new ATOM 0 HA ASP A 43 4.202 -12.021 -2.972 1.00 0.00 H new ATOM 0 HB2 ASP A 43 2.221 -11.423 -5.241 1.00 0.00 H new ATOM 0 HB3 ASP A 43 3.928 -11.033 -5.314 1.00 0.00 H new ATOM 596 N TYR A 44 1.893 -9.818 -2.574 1.00 0.00 N ATOM 597 CA TYR A 44 1.651 -8.435 -2.089 1.00 0.00 C ATOM 598 C TYR A 44 1.047 -8.485 -0.684 1.00 0.00 C ATOM 599 O TYR A 44 0.591 -7.495 -0.155 1.00 0.00 O ATOM 600 CB TYR A 44 0.665 -7.836 -3.091 1.00 0.00 C ATOM 601 CG TYR A 44 1.178 -8.073 -4.493 1.00 0.00 C ATOM 602 CD1 TYR A 44 0.279 -8.288 -5.543 1.00 0.00 C ATOM 603 CD2 TYR A 44 2.556 -8.072 -4.743 1.00 0.00 C ATOM 604 CE1 TYR A 44 0.756 -8.506 -6.842 1.00 0.00 C ATOM 605 CE2 TYR A 44 3.034 -8.289 -6.041 1.00 0.00 C ATOM 606 CZ TYR A 44 2.133 -8.505 -7.092 1.00 0.00 C ATOM 607 OH TYR A 44 2.603 -8.718 -8.372 1.00 0.00 O ATOM 0 H TYR A 44 1.061 -10.404 -2.641 1.00 0.00 H new ATOM 0 HA TYR A 44 2.562 -7.841 -2.022 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.318 -8.291 -2.969 1.00 0.00 H new ATOM 0 HB3 TYR A 44 0.547 -6.768 -2.909 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.784 -8.286 -5.352 1.00 0.00 H new ATOM 0 HD2 TYR A 44 3.251 -7.904 -3.934 1.00 0.00 H new ATOM 0 HE1 TYR A 44 0.061 -8.675 -7.651 1.00 0.00 H new ATOM 0 HE2 TYR A 44 4.097 -8.290 -6.232 1.00 0.00 H new ATOM 0 HH TYR A 44 3.582 -8.684 -8.371 1.00 0.00 H new ATOM 617 N ALA A 45 1.046 -9.641 -0.078 1.00 0.00 N ATOM 618 CA ALA A 45 0.477 -9.765 1.295 1.00 0.00 C ATOM 619 C ALA A 45 1.551 -9.458 2.345 1.00 0.00 C ATOM 620 O ALA A 45 1.541 -9.999 3.433 1.00 0.00 O ATOM 621 CB ALA A 45 0.023 -11.221 1.405 1.00 0.00 C ATOM 0 H ALA A 45 1.415 -10.506 -0.474 1.00 0.00 H new ATOM 0 HA ALA A 45 -0.343 -9.067 1.466 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.409 -11.394 2.391 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.725 -11.428 0.640 1.00 0.00 H new ATOM 0 HB3 ALA A 45 0.879 -11.881 1.263 1.00 0.00 H new ATOM 627 N ASN A 46 2.477 -8.593 2.028 1.00 0.00 N ATOM 628 CA ASN A 46 3.546 -8.254 3.008 1.00 0.00 C ATOM 629 C ASN A 46 3.371 -6.818 3.508 1.00 0.00 C ATOM 630 O ASN A 46 3.875 -6.518 4.579 1.00 0.00 O ATOM 631 CB ASN A 46 4.853 -8.392 2.228 1.00 0.00 C ATOM 632 CG ASN A 46 5.979 -8.770 3.189 1.00 0.00 C ATOM 633 OD1 ASN A 46 6.987 -9.311 2.780 1.00 0.00 O ATOM 634 ND2 ASN A 46 5.850 -8.506 4.460 1.00 0.00 N ATOM 635 OXT ASN A 46 2.737 -6.042 2.814 1.00 0.00 O ATOM 0 H ASN A 46 2.538 -8.107 1.133 1.00 0.00 H new ATOM 0 HA ASN A 46 3.522 -8.900 3.885 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.749 -9.153 1.454 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.089 -7.455 1.724 1.00 0.00 H new ATOM 0 HD21 ASN A 46 6.595 -8.754 5.111 1.00 0.00 H new ATOM 0 HD22 ASN A 46 5.004 -8.052 4.803 1.00 0.00 H new