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 Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0.24 USER MOD Single : A 11 SER OG : rot -17:sc= -0.728! USER MOD Single : A 12 ASN : amide:sc= -5.85! C(o=-5.8!,f=-20!) USER MOD Single : A 14 ASN : amide:sc= -1.89! C(o=-1.9!,f=-5.9!) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.771 USER MOD Single : A 28 THR OG1 : rot 105:sc= 1.22 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -79:sc= 1.2 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 20:sc= -0.384 USER MOD Single : A 46 ASN : amide:sc= -1.36 X(o=-1.4,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -7.557 -3.514 4.170 1.00 0.00 N ATOM 2 C THR A 1 -5.890 -4.040 2.410 1.00 0.00 C ATOM 3 O THR A 1 -6.535 -3.647 1.458 1.00 0.00 O ATOM 4 CB THR A 1 -7.415 -5.778 3.404 1.00 0.00 C ATOM 5 OG1 THR A 1 -8.597 -5.742 4.193 1.00 0.00 O ATOM 6 CG2 THR A 1 -6.606 -7.028 3.751 1.00 0.00 C ATOM 16 N THR A 2 -4.587 -4.060 2.383 1.00 0.00 N ATOM 17 CA THR A 2 -3.859 -3.596 1.167 1.00 0.00 C ATOM 18 C THR A 2 -2.729 -4.571 0.822 1.00 0.00 C ATOM 19 O THR A 2 -2.145 -5.191 1.688 1.00 0.00 O ATOM 20 CB THR A 2 -3.288 -2.229 1.547 1.00 0.00 C ATOM 21 OG1 THR A 2 -4.354 -1.342 1.861 1.00 0.00 O ATOM 22 CG2 THR A 2 -2.484 -1.667 0.373 1.00 0.00 C ATOM 0 H THR A 2 -3.994 -4.377 3.150 1.00 0.00 H new ATOM 0 HA THR A 2 -4.508 -3.540 0.293 1.00 0.00 H new ATOM 0 HB THR A 2 -2.636 -2.335 2.414 1.00 0.00 H new ATOM 0 HG1 THR A 2 -3.989 -0.466 2.106 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.077 -0.693 0.644 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.667 -2.347 0.133 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.134 -1.560 -0.495 1.00 0.00 H new ATOM 30 N CYS A 3 -2.418 -4.711 -0.439 1.00 0.00 N ATOM 31 CA CYS A 3 -1.326 -5.646 -0.838 1.00 0.00 C ATOM 32 C CYS A 3 -0.328 -4.932 -1.756 1.00 0.00 C ATOM 33 O CYS A 3 -0.705 -4.284 -2.712 1.00 0.00 O ATOM 34 CB CYS A 3 -2.026 -6.782 -1.585 1.00 0.00 C ATOM 35 SG CYS A 3 -3.459 -7.345 -0.632 1.00 0.00 S ATOM 0 H CYS A 3 -2.872 -4.219 -1.209 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.762 -6.012 0.020 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.343 -6.441 -2.571 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.333 -7.609 -1.741 1.00 0.00 H new ATOM 40 N CYS A 4 0.942 -5.045 -1.473 1.00 0.00 N ATOM 41 CA CYS A 4 1.960 -4.372 -2.331 1.00 0.00 C ATOM 42 C CYS A 4 2.945 -5.400 -2.893 1.00 0.00 C ATOM 43 O CYS A 4 3.161 -6.441 -2.304 1.00 0.00 O ATOM 44 CB CYS A 4 2.679 -3.393 -1.403 1.00 0.00 C ATOM 45 SG CYS A 4 2.345 -1.698 -1.940 1.00 0.00 S ATOM 0 H CYS A 4 1.318 -5.573 -0.686 1.00 0.00 H new ATOM 0 HA CYS A 4 1.508 -3.867 -3.185 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.341 -3.534 -0.376 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.752 -3.585 -1.415 1.00 0.00 H new ATOM 50 N PRO A 5 3.509 -5.068 -4.023 1.00 0.00 N ATOM 51 CA PRO A 5 4.482 -5.969 -4.684 1.00 0.00 C ATOM 52 C PRO A 5 5.848 -5.880 -4.006 1.00 0.00 C ATOM 53 O PRO A 5 6.128 -6.570 -3.044 1.00 0.00 O ATOM 54 CB PRO A 5 4.566 -5.419 -6.104 1.00 0.00 C ATOM 55 CG PRO A 5 4.180 -3.977 -5.992 1.00 0.00 C ATOM 56 CD PRO A 5 3.290 -3.835 -4.783 1.00 0.00 C ATOM 0 HA PRO A 5 4.184 -7.017 -4.642 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.572 -5.527 -6.509 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.894 -5.955 -6.774 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.066 -3.350 -5.891 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.659 -3.649 -6.892 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.554 -2.955 -4.197 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.244 -3.725 -5.070 1.00 0.00 H new ATOM 64 N SER A 6 6.703 -5.036 -4.512 1.00 0.00 N ATOM 65 CA SER A 6 8.057 -4.885 -3.934 1.00 0.00 C ATOM 66 C SER A 6 7.983 -4.352 -2.500 1.00 0.00 C ATOM 67 O SER A 6 7.220 -3.455 -2.193 1.00 0.00 O ATOM 68 CB SER A 6 8.738 -3.873 -4.851 1.00 0.00 C ATOM 69 OG SER A 6 7.826 -3.437 -5.853 1.00 0.00 O ATOM 0 H SER A 6 6.513 -4.437 -5.315 1.00 0.00 H new ATOM 0 HA SER A 6 8.595 -5.831 -3.877 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.088 -3.020 -4.269 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.615 -4.323 -5.316 1.00 0.00 H new ATOM 0 HG SER A 6 8.268 -2.786 -6.437 1.00 0.00 H new ATOM 75 N ILE A 7 8.782 -4.892 -1.621 1.00 0.00 N ATOM 76 CA ILE A 7 8.771 -4.417 -0.210 1.00 0.00 C ATOM 77 C ILE A 7 8.830 -2.888 -0.177 1.00 0.00 C ATOM 78 O ILE A 7 8.186 -2.247 0.629 1.00 0.00 O ATOM 79 CB ILE A 7 10.031 -5.016 0.413 1.00 0.00 C ATOM 80 CG1 ILE A 7 9.868 -6.532 0.529 1.00 0.00 C ATOM 81 CG2 ILE A 7 10.247 -4.419 1.805 1.00 0.00 C ATOM 82 CD1 ILE A 7 11.215 -7.166 0.883 1.00 0.00 C ATOM 0 H ILE A 7 9.443 -5.643 -1.820 1.00 0.00 H new ATOM 0 HA ILE A 7 7.870 -4.715 0.326 1.00 0.00 H new ATOM 0 HB ILE A 7 10.891 -4.788 -0.216 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.129 -6.771 1.294 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.497 -6.941 -0.411 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.146 -4.847 2.249 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.362 -3.338 1.724 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.388 -4.646 2.436 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.098 -8.247 0.966 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.941 -6.938 0.102 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.567 -6.766 1.834 1.00 0.00 H new ATOM 94 N VAL A 8 9.600 -2.302 -1.051 1.00 0.00 N ATOM 95 CA VAL A 8 9.706 -0.815 -1.079 1.00 0.00 C ATOM 96 C VAL A 8 8.311 -0.184 -1.135 1.00 0.00 C ATOM 97 O VAL A 8 7.914 0.546 -0.250 1.00 0.00 O ATOM 98 CB VAL A 8 10.489 -0.499 -2.354 1.00 0.00 C ATOM 99 CG1 VAL A 8 10.570 1.018 -2.543 1.00 0.00 C ATOM 100 CG2 VAL A 8 11.902 -1.072 -2.240 1.00 0.00 C ATOM 0 H VAL A 8 10.162 -2.789 -1.749 1.00 0.00 H new ATOM 0 HA VAL A 8 10.196 -0.419 -0.190 1.00 0.00 H new ATOM 0 HB VAL A 8 9.982 -0.945 -3.210 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.128 1.242 -3.452 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.564 1.429 -2.625 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.076 1.465 -1.687 1.00 0.00 H new ATOM 0 HG21 VAL A 8 12.460 -0.847 -3.149 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.408 -0.626 -1.384 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.847 -2.152 -2.106 1.00 0.00 H new ATOM 110 N ALA A 9 7.565 -0.459 -2.168 1.00 0.00 N ATOM 111 CA ALA A 9 6.198 0.129 -2.273 1.00 0.00 C ATOM 112 C ALA A 9 5.458 -0.009 -0.940 1.00 0.00 C ATOM 113 O ALA A 9 4.650 0.823 -0.578 1.00 0.00 O ATOM 114 CB ALA A 9 5.498 -0.685 -3.360 1.00 0.00 C ATOM 0 H ALA A 9 7.840 -1.063 -2.942 1.00 0.00 H new ATOM 0 HA ALA A 9 6.224 1.192 -2.513 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.483 -0.312 -3.497 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.048 -0.591 -4.296 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.462 -1.733 -3.063 1.00 0.00 H new ATOM 120 N ARG A 10 5.727 -1.056 -0.209 1.00 0.00 N ATOM 121 CA ARG A 10 5.034 -1.250 1.098 1.00 0.00 C ATOM 122 C ARG A 10 5.599 -0.298 2.159 1.00 0.00 C ATOM 123 O ARG A 10 4.863 0.344 2.881 1.00 0.00 O ATOM 124 CB ARG A 10 5.316 -2.703 1.481 1.00 0.00 C ATOM 125 CG ARG A 10 4.544 -3.056 2.753 1.00 0.00 C ATOM 126 CD ARG A 10 3.191 -3.664 2.378 1.00 0.00 C ATOM 127 NE ARG A 10 3.109 -4.931 3.157 1.00 0.00 N ATOM 128 CZ ARG A 10 2.459 -4.962 4.286 1.00 0.00 C ATOM 129 NH1 ARG A 10 3.007 -4.482 5.369 1.00 0.00 N ATOM 130 NH2 ARG A 10 1.259 -5.474 4.334 1.00 0.00 N ATOM 0 H ARG A 10 6.395 -1.785 -0.459 1.00 0.00 H new ATOM 0 HA ARG A 10 3.967 -1.041 1.028 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.022 -3.368 0.669 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.385 -2.847 1.640 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.117 -3.761 3.355 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.397 -2.164 3.361 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.372 -2.991 2.632 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.127 -3.854 1.307 1.00 0.00 H new ATOM 0 HE ARG A 10 3.562 -5.775 2.806 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.945 -4.082 5.332 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.498 -4.507 6.252 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.831 -5.850 3.488 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.750 -5.498 5.218 1.00 0.00 H new ATOM 144 N SER A 11 6.896 -0.206 2.266 1.00 0.00 N ATOM 145 CA SER A 11 7.496 0.700 3.289 1.00 0.00 C ATOM 146 C SER A 11 6.958 2.126 3.126 1.00 0.00 C ATOM 147 O SER A 11 6.222 2.620 3.956 1.00 0.00 O ATOM 148 CB SER A 11 9.002 0.660 3.027 1.00 0.00 C ATOM 149 OG SER A 11 9.243 0.808 1.635 1.00 0.00 O ATOM 0 H SER A 11 7.566 -0.717 1.691 1.00 0.00 H new ATOM 0 HA SER A 11 7.252 0.387 4.304 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.500 1.457 3.580 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.419 -0.283 3.381 1.00 0.00 H new ATOM 0 HG SER A 11 8.419 0.622 1.139 1.00 0.00 H new ATOM 155 N ASN A 12 7.324 2.793 2.065 1.00 0.00 N ATOM 156 CA ASN A 12 6.840 4.189 1.855 1.00 0.00 C ATOM 157 C ASN A 12 5.316 4.260 1.998 1.00 0.00 C ATOM 158 O ASN A 12 4.777 5.216 2.519 1.00 0.00 O ATOM 159 CB ASN A 12 7.260 4.550 0.429 1.00 0.00 C ATOM 160 CG ASN A 12 6.972 3.376 -0.510 1.00 0.00 C ATOM 161 OD1 ASN A 12 5.909 2.790 -0.463 1.00 0.00 O ATOM 162 ND2 ASN A 12 7.880 3.008 -1.371 1.00 0.00 N ATOM 0 H ASN A 12 7.937 2.432 1.334 1.00 0.00 H new ATOM 0 HA ASN A 12 7.257 4.877 2.590 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.720 5.436 0.094 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.322 4.795 0.404 1.00 0.00 H new ATOM 0 HD21 ASN A 12 7.697 2.229 -2.004 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.773 3.499 -1.412 1.00 0.00 H new ATOM 169 N PHE A 13 4.617 3.261 1.535 1.00 0.00 N ATOM 170 CA PHE A 13 3.129 3.279 1.641 1.00 0.00 C ATOM 171 C PHE A 13 2.696 3.590 3.078 1.00 0.00 C ATOM 172 O PHE A 13 1.878 4.458 3.316 1.00 0.00 O ATOM 173 CB PHE A 13 2.682 1.873 1.241 1.00 0.00 C ATOM 174 CG PHE A 13 1.208 1.715 1.530 1.00 0.00 C ATOM 175 CD1 PHE A 13 0.277 2.543 0.890 1.00 0.00 C ATOM 176 CD2 PHE A 13 0.772 0.742 2.437 1.00 0.00 C ATOM 177 CE1 PHE A 13 -1.089 2.398 1.157 1.00 0.00 C ATOM 178 CE2 PHE A 13 -0.595 0.596 2.704 1.00 0.00 C ATOM 179 CZ PHE A 13 -1.525 1.425 2.065 1.00 0.00 C ATOM 0 H PHE A 13 5.010 2.433 1.088 1.00 0.00 H new ATOM 0 HA PHE A 13 2.685 4.045 1.005 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.876 1.705 0.182 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.254 1.127 1.792 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.614 3.294 0.190 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.490 0.104 2.931 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.807 3.036 0.663 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -0.932 -0.156 3.403 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.579 1.314 2.272 1.00 0.00 H new ATOM 189 N ASN A 14 3.241 2.893 4.038 1.00 0.00 N ATOM 190 CA ASN A 14 2.858 3.157 5.454 1.00 0.00 C ATOM 191 C ASN A 14 3.278 4.573 5.843 1.00 0.00 C ATOM 192 O ASN A 14 2.548 5.296 6.492 1.00 0.00 O ATOM 193 CB ASN A 14 3.626 2.120 6.275 1.00 0.00 C ATOM 194 CG ASN A 14 2.788 0.847 6.401 1.00 0.00 C ATOM 195 OD1 ASN A 14 1.836 0.806 7.154 1.00 0.00 O ATOM 196 ND2 ASN A 14 3.104 -0.201 5.690 1.00 0.00 N ATOM 0 H ASN A 14 3.932 2.155 3.904 1.00 0.00 H new ATOM 0 HA ASN A 14 1.783 3.082 5.619 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.579 1.895 5.796 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.852 2.519 7.264 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.551 -1.055 5.767 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.904 -0.166 5.058 1.00 0.00 H new ATOM 203 N VAL A 15 4.447 4.975 5.436 1.00 0.00 N ATOM 204 CA VAL A 15 4.923 6.347 5.762 1.00 0.00 C ATOM 205 C VAL A 15 3.948 7.377 5.179 1.00 0.00 C ATOM 206 O VAL A 15 3.518 8.293 5.850 1.00 0.00 O ATOM 207 CB VAL A 15 6.317 6.425 5.108 1.00 0.00 C ATOM 208 CG1 VAL A 15 6.358 7.486 4.000 1.00 0.00 C ATOM 209 CG2 VAL A 15 7.357 6.773 6.176 1.00 0.00 C ATOM 0 H VAL A 15 5.097 4.410 4.889 1.00 0.00 H new ATOM 0 HA VAL A 15 4.977 6.555 6.831 1.00 0.00 H new ATOM 0 HB VAL A 15 6.538 5.456 4.661 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.355 7.515 3.560 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.629 7.236 3.230 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.120 8.462 4.422 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.344 6.829 5.718 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.110 7.735 6.625 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.358 6.003 6.947 1.00 0.00 H new ATOM 219 N CYS A 16 3.603 7.224 3.931 1.00 0.00 N ATOM 220 CA CYS A 16 2.660 8.187 3.292 1.00 0.00 C ATOM 221 C CYS A 16 1.344 8.242 4.074 1.00 0.00 C ATOM 222 O CYS A 16 0.609 9.207 4.001 1.00 0.00 O ATOM 223 CB CYS A 16 2.422 7.638 1.887 1.00 0.00 C ATOM 224 SG CYS A 16 1.355 8.777 0.973 1.00 0.00 S ATOM 0 H CYS A 16 3.933 6.473 3.324 1.00 0.00 H new ATOM 0 HA CYS A 16 3.060 9.201 3.272 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.372 7.515 1.367 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.959 6.653 1.943 1.00 0.00 H new ATOM 229 N ARG A 17 1.036 7.214 4.819 1.00 0.00 N ATOM 230 CA ARG A 17 -0.235 7.217 5.601 1.00 0.00 C ATOM 231 C ARG A 17 -0.039 7.956 6.928 1.00 0.00 C ATOM 232 O ARG A 17 -0.967 8.143 7.690 1.00 0.00 O ATOM 233 CB ARG A 17 -0.556 5.742 5.847 1.00 0.00 C ATOM 234 CG ARG A 17 -1.027 5.099 4.540 1.00 0.00 C ATOM 235 CD ARG A 17 -2.117 4.068 4.838 1.00 0.00 C ATOM 236 NE ARG A 17 -1.593 3.269 5.980 1.00 0.00 N ATOM 237 CZ ARG A 17 -1.446 1.978 5.857 1.00 0.00 C ATOM 238 NH1 ARG A 17 -2.423 1.252 5.386 1.00 0.00 N ATOM 239 NH2 ARG A 17 -0.322 1.413 6.206 1.00 0.00 N ATOM 0 H ARG A 17 1.607 6.375 4.920 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.042 7.725 5.073 1.00 0.00 H new ATOM 0 HB2 ARG A 17 0.327 5.224 6.222 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -1.329 5.649 6.610 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -1.411 5.864 3.865 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.188 4.620 4.036 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.059 4.553 5.095 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.310 3.437 3.971 1.00 0.00 H new ATOM 0 HE ARG A 17 -1.349 3.730 6.857 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.301 1.694 5.114 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.308 0.243 5.290 1.00 0.00 H new ATOM 0 HH21 ARG A 17 0.441 1.981 6.575 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -0.207 0.404 6.110 1.00 0.00 H new ATOM 253 N LEU A 18 1.162 8.380 7.208 1.00 0.00 N ATOM 254 CA LEU A 18 1.421 9.110 8.482 1.00 0.00 C ATOM 255 C LEU A 18 0.808 10.517 8.437 1.00 0.00 C ATOM 256 O LEU A 18 0.141 10.925 9.368 1.00 0.00 O ATOM 257 CB LEU A 18 2.946 9.182 8.594 1.00 0.00 C ATOM 258 CG LEU A 18 3.342 10.249 9.618 1.00 0.00 C ATOM 259 CD1 LEU A 18 2.966 9.778 11.024 1.00 0.00 C ATOM 260 CD2 LEU A 18 4.853 10.481 9.548 1.00 0.00 C ATOM 0 H LEU A 18 1.977 8.252 6.609 1.00 0.00 H new ATOM 0 HA LEU A 18 0.973 8.609 9.340 1.00 0.00 H new ATOM 0 HB2 LEU A 18 3.344 8.212 8.893 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.380 9.418 7.623 1.00 0.00 H new ATOM 0 HG LEU A 18 2.816 11.178 9.395 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.249 10.540 11.751 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.890 9.609 11.076 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.490 8.849 11.249 1.00 0.00 H new ATOM 0 HD21 LEU A 18 5.139 11.240 10.276 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.375 9.550 9.771 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.123 10.818 8.547 1.00 0.00 H new ATOM 272 N PRO A 19 1.051 11.225 7.358 1.00 0.00 N ATOM 273 CA PRO A 19 0.507 12.599 7.223 1.00 0.00 C ATOM 274 C PRO A 19 -1.008 12.554 7.006 1.00 0.00 C ATOM 275 O PRO A 19 -1.671 11.611 7.390 1.00 0.00 O ATOM 276 CB PRO A 19 1.231 13.153 5.995 1.00 0.00 C ATOM 277 CG PRO A 19 1.617 11.950 5.202 1.00 0.00 C ATOM 278 CD PRO A 19 1.836 10.830 6.181 1.00 0.00 C ATOM 0 HA PRO A 19 0.662 13.215 8.109 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.583 13.814 5.420 1.00 0.00 H new ATOM 0 HB3 PRO A 19 2.107 13.735 6.282 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.835 11.691 4.489 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.523 12.142 4.626 1.00 0.00 H new ATOM 0 HD2 PRO A 19 1.497 9.876 5.778 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.892 10.715 6.426 1.00 0.00 H new ATOM 286 N GLY A 20 -1.561 13.569 6.406 1.00 0.00 N ATOM 287 CA GLY A 20 -3.033 13.590 6.176 1.00 0.00 C ATOM 288 C GLY A 20 -3.370 12.884 4.862 1.00 0.00 C ATOM 289 O GLY A 20 -4.514 12.824 4.459 1.00 0.00 O ATOM 0 H GLY A 20 -1.057 14.387 6.064 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.545 13.099 7.003 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.390 14.620 6.146 1.00 0.00 H new ATOM 293 N THR A 21 -2.390 12.346 4.190 1.00 0.00 N ATOM 294 CA THR A 21 -2.675 11.646 2.904 1.00 0.00 C ATOM 295 C THR A 21 -3.369 10.307 3.179 1.00 0.00 C ATOM 296 O THR A 21 -2.870 9.492 3.930 1.00 0.00 O ATOM 297 CB THR A 21 -1.308 11.421 2.256 1.00 0.00 C ATOM 298 OG1 THR A 21 -0.393 12.397 2.731 1.00 0.00 O ATOM 299 CG2 THR A 21 -1.440 11.538 0.737 1.00 0.00 C ATOM 0 H THR A 21 -1.410 12.360 4.472 1.00 0.00 H new ATOM 0 HA THR A 21 -3.336 12.223 2.258 1.00 0.00 H new ATOM 0 HB THR A 21 -0.942 10.427 2.512 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.484 12.252 2.317 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.466 11.378 0.274 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.142 10.788 0.374 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.805 12.532 0.479 1.00 0.00 H new ATOM 307 N PRO A 22 -4.505 10.127 2.560 1.00 0.00 N ATOM 308 CA PRO A 22 -5.283 8.876 2.740 1.00 0.00 C ATOM 309 C PRO A 22 -4.596 7.709 2.025 1.00 0.00 C ATOM 310 O PRO A 22 -3.972 7.880 0.996 1.00 0.00 O ATOM 311 CB PRO A 22 -6.627 9.195 2.091 1.00 0.00 C ATOM 312 CG PRO A 22 -6.333 10.277 1.102 1.00 0.00 C ATOM 313 CD PRO A 22 -5.165 11.061 1.641 1.00 0.00 C ATOM 0 HA PRO A 22 -5.378 8.577 3.784 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.047 8.316 1.601 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.355 9.525 2.832 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.096 9.853 0.126 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.201 10.922 0.967 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.494 11.377 0.843 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.494 11.963 2.157 1.00 0.00 H new ATOM 321 N GLU A 23 -4.704 6.525 2.563 1.00 0.00 N ATOM 322 CA GLU A 23 -4.055 5.349 1.914 1.00 0.00 C ATOM 323 C GLU A 23 -4.424 5.295 0.429 1.00 0.00 C ATOM 324 O GLU A 23 -3.726 4.705 -0.372 1.00 0.00 O ATOM 325 CB GLU A 23 -4.608 4.130 2.654 1.00 0.00 C ATOM 326 CG GLU A 23 -6.121 4.036 2.434 1.00 0.00 C ATOM 327 CD GLU A 23 -6.474 2.639 1.923 1.00 0.00 C ATOM 328 OE1 GLU A 23 -7.497 2.510 1.269 1.00 0.00 O ATOM 329 OE2 GLU A 23 -5.717 1.721 2.193 1.00 0.00 O ATOM 0 H GLU A 23 -5.213 6.320 3.423 1.00 0.00 H new ATOM 0 HA GLU A 23 -2.967 5.395 1.967 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.121 3.223 2.295 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.390 4.209 3.719 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.648 4.238 3.366 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.443 4.790 1.716 1.00 0.00 H new ATOM 336 N ALA A 24 -5.514 5.908 0.054 1.00 0.00 N ATOM 337 CA ALA A 24 -5.921 5.893 -1.380 1.00 0.00 C ATOM 338 C ALA A 24 -4.920 6.693 -2.217 1.00 0.00 C ATOM 339 O ALA A 24 -4.443 6.237 -3.237 1.00 0.00 O ATOM 340 CB ALA A 24 -7.299 6.556 -1.413 1.00 0.00 C ATOM 0 H ALA A 24 -6.139 6.418 0.678 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.948 4.884 -1.791 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.666 6.582 -2.439 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.992 5.986 -0.794 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.223 7.573 -1.029 1.00 0.00 H new ATOM 346 N LEU A 25 -4.595 7.883 -1.789 1.00 0.00 N ATOM 347 CA LEU A 25 -3.620 8.707 -2.558 1.00 0.00 C ATOM 348 C LEU A 25 -2.224 8.088 -2.458 1.00 0.00 C ATOM 349 O LEU A 25 -1.418 8.198 -3.361 1.00 0.00 O ATOM 350 CB LEU A 25 -3.649 10.085 -1.894 1.00 0.00 C ATOM 351 CG LEU A 25 -3.530 11.171 -2.964 1.00 0.00 C ATOM 352 CD1 LEU A 25 -3.891 12.529 -2.360 1.00 0.00 C ATOM 353 CD2 LEU A 25 -2.093 11.213 -3.488 1.00 0.00 C ATOM 0 H LEU A 25 -4.961 8.319 -0.943 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.869 8.766 -3.617 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.576 10.211 -1.335 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.831 10.173 -1.179 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.212 10.947 -3.784 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.805 13.301 -3.124 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.914 12.500 -1.986 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.211 12.754 -1.539 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.006 11.987 -4.251 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.412 11.436 -2.666 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.835 10.246 -3.921 1.00 0.00 H new ATOM 365 N CYS A 26 -1.934 7.434 -1.367 1.00 0.00 N ATOM 366 CA CYS A 26 -0.593 6.803 -1.209 1.00 0.00 C ATOM 367 C CYS A 26 -0.516 5.524 -2.044 1.00 0.00 C ATOM 368 O CYS A 26 0.413 5.320 -2.801 1.00 0.00 O ATOM 369 CB CYS A 26 -0.477 6.482 0.281 1.00 0.00 C ATOM 370 SG CYS A 26 -0.498 8.021 1.231 1.00 0.00 S ATOM 0 H CYS A 26 -2.568 7.309 -0.578 1.00 0.00 H new ATOM 0 HA CYS A 26 0.214 7.453 -1.546 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.301 5.839 0.591 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.445 5.934 0.476 1.00 0.00 H new ATOM 375 N ALA A 27 -1.489 4.662 -1.921 1.00 0.00 N ATOM 376 CA ALA A 27 -1.470 3.402 -2.714 1.00 0.00 C ATOM 377 C ALA A 27 -1.369 3.729 -4.205 1.00 0.00 C ATOM 378 O ALA A 27 -0.886 2.943 -4.995 1.00 0.00 O ATOM 379 CB ALA A 27 -2.800 2.714 -2.403 1.00 0.00 C ATOM 0 H ALA A 27 -2.295 4.777 -1.306 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.620 2.767 -2.465 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -2.861 1.775 -2.953 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.865 2.514 -1.334 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.624 3.363 -2.701 1.00 0.00 H new ATOM 385 N THR A 28 -1.820 4.892 -4.594 1.00 0.00 N ATOM 386 CA THR A 28 -1.749 5.280 -6.031 1.00 0.00 C ATOM 387 C THR A 28 -0.424 5.992 -6.317 1.00 0.00 C ATOM 388 O THR A 28 0.005 6.100 -7.448 1.00 0.00 O ATOM 389 CB THR A 28 -2.925 6.235 -6.240 1.00 0.00 C ATOM 390 OG1 THR A 28 -4.112 5.640 -5.733 1.00 0.00 O ATOM 391 CG2 THR A 28 -3.093 6.527 -7.731 1.00 0.00 C ATOM 0 H THR A 28 -2.235 5.590 -3.977 1.00 0.00 H new ATOM 0 HA THR A 28 -1.800 4.419 -6.697 1.00 0.00 H new ATOM 0 HB THR A 28 -2.732 7.169 -5.712 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.348 6.058 -4.879 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.932 7.208 -7.876 1.00 0.00 H new ATOM 0 HG22 THR A 28 -2.183 6.986 -8.117 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.285 5.596 -8.265 1.00 0.00 H new ATOM 399 N TYR A 29 0.224 6.481 -5.294 1.00 0.00 N ATOM 400 CA TYR A 29 1.520 7.191 -5.497 1.00 0.00 C ATOM 401 C TYR A 29 2.686 6.199 -5.446 1.00 0.00 C ATOM 402 O TYR A 29 3.766 6.471 -5.933 1.00 0.00 O ATOM 403 CB TYR A 29 1.609 8.179 -4.333 1.00 0.00 C ATOM 404 CG TYR A 29 2.305 9.439 -4.788 1.00 0.00 C ATOM 405 CD1 TYR A 29 1.564 10.606 -5.010 1.00 0.00 C ATOM 406 CD2 TYR A 29 3.691 9.441 -4.986 1.00 0.00 C ATOM 407 CE1 TYR A 29 2.210 11.775 -5.430 1.00 0.00 C ATOM 408 CE2 TYR A 29 4.336 10.610 -5.407 1.00 0.00 C ATOM 409 CZ TYR A 29 3.595 11.777 -5.628 1.00 0.00 C ATOM 410 OH TYR A 29 4.232 12.929 -6.044 1.00 0.00 O ATOM 0 H TYR A 29 -0.089 6.419 -4.325 1.00 0.00 H new ATOM 0 HA TYR A 29 1.571 7.688 -6.466 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.610 8.416 -3.967 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.155 7.730 -3.503 1.00 0.00 H new ATOM 0 HD1 TYR A 29 0.495 10.604 -4.857 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.262 8.541 -4.814 1.00 0.00 H new ATOM 0 HE1 TYR A 29 1.639 12.676 -5.601 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.405 10.612 -5.561 1.00 0.00 H new ATOM 0 HH TYR A 29 5.193 12.758 -6.132 1.00 0.00 H new ATOM 420 N THR A 30 2.480 5.052 -4.858 1.00 0.00 N ATOM 421 CA THR A 30 3.579 4.047 -4.776 1.00 0.00 C ATOM 422 C THR A 30 3.295 2.869 -5.710 1.00 0.00 C ATOM 423 O THR A 30 4.183 2.353 -6.361 1.00 0.00 O ATOM 424 CB THR A 30 3.588 3.588 -3.316 1.00 0.00 C ATOM 425 OG1 THR A 30 2.253 3.520 -2.835 1.00 0.00 O ATOM 426 CG2 THR A 30 4.387 4.582 -2.472 1.00 0.00 C ATOM 0 H THR A 30 1.599 4.767 -4.431 1.00 0.00 H new ATOM 0 HA THR A 30 4.540 4.462 -5.079 1.00 0.00 H new ATOM 0 HB THR A 30 4.050 2.603 -3.247 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.940 4.421 -2.609 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.393 4.254 -1.432 1.00 0.00 H new ATOM 0 HG22 THR A 30 5.411 4.633 -2.842 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.927 5.568 -2.539 1.00 0.00 H new ATOM 434 N GLY A 31 2.065 2.440 -5.785 1.00 0.00 N ATOM 435 CA GLY A 31 1.729 1.296 -6.680 1.00 0.00 C ATOM 436 C GLY A 31 1.116 0.163 -5.856 1.00 0.00 C ATOM 437 O GLY A 31 1.288 -1.001 -6.161 1.00 0.00 O ATOM 0 H GLY A 31 1.279 2.831 -5.266 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.029 1.618 -7.451 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.626 0.944 -7.190 1.00 0.00 H new ATOM 441 N CYS A 32 0.402 0.492 -4.815 1.00 0.00 N ATOM 442 CA CYS A 32 -0.221 -0.570 -3.975 1.00 0.00 C ATOM 443 C CYS A 32 -1.686 -0.766 -4.374 1.00 0.00 C ATOM 444 O CYS A 32 -2.217 -0.043 -5.194 1.00 0.00 O ATOM 445 CB CYS A 32 -0.121 -0.051 -2.541 1.00 0.00 C ATOM 446 SG CYS A 32 0.409 -1.393 -1.447 1.00 0.00 S ATOM 0 H CYS A 32 0.223 1.449 -4.510 1.00 0.00 H new ATOM 0 HA CYS A 32 0.273 -1.534 -4.094 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.589 0.775 -2.491 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.086 0.338 -2.216 1.00 0.00 H new ATOM 451 N ILE A 33 -2.343 -1.738 -3.804 1.00 0.00 N ATOM 452 CA ILE A 33 -3.772 -1.975 -4.156 1.00 0.00 C ATOM 453 C ILE A 33 -4.583 -2.298 -2.900 1.00 0.00 C ATOM 454 O ILE A 33 -4.086 -2.892 -1.963 1.00 0.00 O ATOM 455 CB ILE A 33 -3.755 -3.174 -5.101 1.00 0.00 C ATOM 456 CG1 ILE A 33 -2.875 -4.276 -4.507 1.00 0.00 C ATOM 457 CG2 ILE A 33 -3.190 -2.748 -6.458 1.00 0.00 C ATOM 458 CD1 ILE A 33 -3.454 -5.645 -4.869 1.00 0.00 C ATOM 0 H ILE A 33 -1.954 -2.377 -3.111 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.232 -1.099 -4.614 1.00 0.00 H new ATOM 0 HB ILE A 33 -4.770 -3.548 -5.232 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.857 -4.188 -4.888 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.820 -4.168 -3.424 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -3.178 -3.604 -7.132 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.815 -1.961 -6.881 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.174 -2.374 -6.328 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.826 -6.429 -4.445 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -4.463 -5.731 -4.467 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -3.485 -5.752 -5.953 1.00 0.00 H new ATOM 470 N ILE A 34 -5.827 -1.909 -2.873 1.00 0.00 N ATOM 471 CA ILE A 34 -6.673 -2.192 -1.681 1.00 0.00 C ATOM 472 C ILE A 34 -7.720 -3.258 -2.015 1.00 0.00 C ATOM 473 O ILE A 34 -8.315 -3.246 -3.074 1.00 0.00 O ATOM 474 CB ILE A 34 -7.343 -0.860 -1.356 1.00 0.00 C ATOM 475 CG1 ILE A 34 -6.267 0.210 -1.169 1.00 0.00 C ATOM 476 CG2 ILE A 34 -8.157 -0.996 -0.069 1.00 0.00 C ATOM 477 CD1 ILE A 34 -6.313 1.197 -2.336 1.00 0.00 C ATOM 0 H ILE A 34 -6.295 -1.406 -3.627 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.094 -2.575 -0.840 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.007 -0.575 -2.173 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -6.424 0.737 -0.228 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.283 -0.256 -1.113 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -8.635 -0.044 0.162 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -8.921 -1.763 -0.201 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -7.497 -1.279 0.751 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.545 1.958 -2.199 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.134 0.665 -3.270 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -7.293 1.673 -2.372 1.00 0.00 H new ATOM 489 N ILE A 35 -7.946 -4.180 -1.121 1.00 0.00 N ATOM 490 CA ILE A 35 -8.952 -5.248 -1.387 1.00 0.00 C ATOM 491 C ILE A 35 -9.852 -5.443 -0.164 1.00 0.00 C ATOM 492 O ILE A 35 -9.405 -5.338 0.960 1.00 0.00 O ATOM 493 CB ILE A 35 -8.129 -6.508 -1.653 1.00 0.00 C ATOM 494 CG1 ILE A 35 -7.111 -6.699 -0.526 1.00 0.00 C ATOM 495 CG2 ILE A 35 -7.390 -6.364 -2.985 1.00 0.00 C ATOM 496 CD1 ILE A 35 -6.389 -8.034 -0.710 1.00 0.00 C ATOM 0 H ILE A 35 -7.478 -4.241 -0.217 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.604 -5.002 -2.225 1.00 0.00 H new ATOM 0 HB ILE A 35 -8.792 -7.372 -1.696 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.391 -5.881 -0.530 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.614 -6.676 0.441 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.803 -7.263 -3.174 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.113 -6.226 -3.789 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.727 -5.500 -2.942 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -5.664 -8.169 0.093 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.115 -8.847 -0.684 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -5.872 -8.039 -1.670 1.00 0.00 H new ATOM 508 N PRO A 36 -11.100 -5.721 -0.431 1.00 0.00 N ATOM 509 CA PRO A 36 -12.083 -5.933 0.659 1.00 0.00 C ATOM 510 C PRO A 36 -11.851 -7.289 1.332 1.00 0.00 C ATOM 511 O PRO A 36 -12.414 -7.582 2.368 1.00 0.00 O ATOM 512 CB PRO A 36 -13.426 -5.909 -0.061 1.00 0.00 C ATOM 513 CG PRO A 36 -13.120 -6.301 -1.472 1.00 0.00 C ATOM 514 CD PRO A 36 -11.706 -5.862 -1.759 1.00 0.00 C ATOM 0 HA PRO A 36 -12.014 -5.185 1.449 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -14.131 -6.603 0.397 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.879 -4.919 -0.017 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.223 -7.378 -1.603 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.818 -5.828 -2.163 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.175 -6.597 -2.364 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.684 -4.921 -2.309 1.00 0.00 H new ATOM 522 N GLY A 37 -11.028 -8.119 0.751 1.00 0.00 N ATOM 523 CA GLY A 37 -10.761 -9.452 1.358 1.00 0.00 C ATOM 524 C GLY A 37 -9.911 -9.282 2.618 1.00 0.00 C ATOM 525 O GLY A 37 -9.709 -8.185 3.099 1.00 0.00 O ATOM 0 H GLY A 37 -10.529 -7.930 -0.118 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -11.701 -9.945 1.605 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.244 -10.092 0.642 1.00 0.00 H new ATOM 529 N ALA A 38 -9.409 -10.361 3.157 1.00 0.00 N ATOM 530 CA ALA A 38 -8.570 -10.259 4.386 1.00 0.00 C ATOM 531 C ALA A 38 -7.126 -10.664 4.077 1.00 0.00 C ATOM 532 O ALA A 38 -6.198 -10.247 4.740 1.00 0.00 O ATOM 533 CB ALA A 38 -9.199 -11.238 5.379 1.00 0.00 C ATOM 0 H ALA A 38 -9.543 -11.307 2.800 1.00 0.00 H new ATOM 0 HA ALA A 38 -8.538 -9.243 4.779 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -8.636 -11.221 6.312 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -10.232 -10.947 5.572 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -9.178 -12.244 4.961 1.00 0.00 H new ATOM 539 N THR A 39 -6.930 -11.475 3.072 1.00 0.00 N ATOM 540 CA THR A 39 -5.547 -11.906 2.721 1.00 0.00 C ATOM 541 C THR A 39 -5.181 -11.421 1.316 1.00 0.00 C ATOM 542 O THR A 39 -6.037 -11.113 0.511 1.00 0.00 O ATOM 543 CB THR A 39 -5.584 -13.433 2.767 1.00 0.00 C ATOM 544 OG1 THR A 39 -4.265 -13.942 2.635 1.00 0.00 O ATOM 545 CG2 THR A 39 -6.452 -13.959 1.623 1.00 0.00 C ATOM 0 H THR A 39 -7.667 -11.857 2.480 1.00 0.00 H new ATOM 0 HA THR A 39 -4.802 -11.495 3.402 1.00 0.00 H new ATOM 0 HB THR A 39 -6.005 -13.757 3.719 1.00 0.00 H new ATOM 0 HG1 THR A 39 -4.288 -14.921 2.666 1.00 0.00 H new ATOM 0 HG21 THR A 39 -6.478 -15.048 1.657 1.00 0.00 H new ATOM 0 HG22 THR A 39 -7.465 -13.569 1.726 1.00 0.00 H new ATOM 0 HG23 THR A 39 -6.033 -13.635 0.670 1.00 0.00 H new ATOM 553 N CYS A 40 -3.912 -11.355 1.015 1.00 0.00 N ATOM 554 CA CYS A 40 -3.487 -10.895 -0.338 1.00 0.00 C ATOM 555 C CYS A 40 -3.166 -12.102 -1.224 1.00 0.00 C ATOM 556 O CYS A 40 -3.020 -13.205 -0.737 1.00 0.00 O ATOM 557 CB CYS A 40 -2.230 -10.059 -0.094 1.00 0.00 C ATOM 558 SG CYS A 40 -2.672 -8.544 0.792 1.00 0.00 S ATOM 0 H CYS A 40 -3.151 -11.600 1.648 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.263 -10.323 -0.846 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.506 -10.633 0.485 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.755 -9.812 -1.044 1.00 0.00 H new ATOM 563 N PRO A 41 -3.063 -11.851 -2.500 1.00 0.00 N ATOM 564 CA PRO A 41 -2.752 -12.935 -3.464 1.00 0.00 C ATOM 565 C PRO A 41 -1.299 -13.388 -3.302 1.00 0.00 C ATOM 566 O PRO A 41 -0.645 -13.071 -2.328 1.00 0.00 O ATOM 567 CB PRO A 41 -2.973 -12.279 -4.825 1.00 0.00 C ATOM 568 CG PRO A 41 -2.790 -10.816 -4.580 1.00 0.00 C ATOM 569 CD PRO A 41 -3.225 -10.552 -3.164 1.00 0.00 C ATOM 0 HA PRO A 41 -3.365 -13.825 -3.324 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.260 -12.648 -5.562 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.970 -12.494 -5.210 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -1.749 -10.528 -4.724 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.383 -10.230 -5.282 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.612 -9.783 -2.694 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.258 -10.207 -3.121 1.00 0.00 H new ATOM 577 N GLY A 42 -0.788 -14.131 -4.244 1.00 0.00 N ATOM 578 CA GLY A 42 0.621 -14.604 -4.136 1.00 0.00 C ATOM 579 C GLY A 42 1.510 -13.798 -5.085 1.00 0.00 C ATOM 580 O GLY A 42 2.709 -13.990 -5.139 1.00 0.00 O ATOM 0 H GLY A 42 -1.284 -14.431 -5.083 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.974 -14.494 -3.111 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.679 -15.665 -4.381 1.00 0.00 H new ATOM 584 N ASP A 43 0.934 -12.897 -5.835 1.00 0.00 N ATOM 585 CA ASP A 43 1.752 -12.084 -6.780 1.00 0.00 C ATOM 586 C ASP A 43 1.859 -10.639 -6.280 1.00 0.00 C ATOM 587 O ASP A 43 2.576 -9.832 -6.837 1.00 0.00 O ATOM 588 CB ASP A 43 0.992 -12.139 -8.106 1.00 0.00 C ATOM 589 CG ASP A 43 1.524 -11.057 -9.047 1.00 0.00 C ATOM 590 OD1 ASP A 43 2.621 -11.227 -9.553 1.00 0.00 O ATOM 591 OD2 ASP A 43 0.825 -10.078 -9.247 1.00 0.00 O ATOM 0 H ASP A 43 -0.065 -12.689 -5.834 1.00 0.00 H new ATOM 0 HA ASP A 43 2.770 -12.461 -6.877 1.00 0.00 H new ATOM 0 HB2 ASP A 43 1.108 -13.122 -8.563 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -0.074 -11.992 -7.932 1.00 0.00 H new ATOM 596 N TYR A 44 1.151 -10.307 -5.236 1.00 0.00 N ATOM 597 CA TYR A 44 1.215 -8.915 -4.703 1.00 0.00 C ATOM 598 C TYR A 44 1.130 -8.931 -3.174 1.00 0.00 C ATOM 599 O TYR A 44 0.537 -8.062 -2.566 1.00 0.00 O ATOM 600 CB TYR A 44 -0.002 -8.206 -5.300 1.00 0.00 C ATOM 601 CG TYR A 44 0.446 -6.966 -6.038 1.00 0.00 C ATOM 602 CD1 TYR A 44 0.001 -5.705 -5.623 1.00 0.00 C ATOM 603 CD2 TYR A 44 1.305 -7.078 -7.138 1.00 0.00 C ATOM 604 CE1 TYR A 44 0.415 -4.556 -6.308 1.00 0.00 C ATOM 605 CE2 TYR A 44 1.719 -5.930 -7.823 1.00 0.00 C ATOM 606 CZ TYR A 44 1.274 -4.669 -7.408 1.00 0.00 C ATOM 607 OH TYR A 44 1.683 -3.537 -8.084 1.00 0.00 O ATOM 0 H TYR A 44 0.531 -10.938 -4.728 1.00 0.00 H new ATOM 0 HA TYR A 44 2.147 -8.414 -4.965 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.529 -8.876 -5.980 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.703 -7.938 -4.510 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.662 -5.619 -4.775 1.00 0.00 H new ATOM 0 HD2 TYR A 44 1.648 -8.051 -7.458 1.00 0.00 H new ATOM 0 HE1 TYR A 44 0.072 -3.583 -5.988 1.00 0.00 H new ATOM 0 HE2 TYR A 44 2.382 -6.017 -8.671 1.00 0.00 H new ATOM 0 HH TYR A 44 1.567 -2.752 -7.508 1.00 0.00 H new ATOM 617 N ALA A 45 1.721 -9.913 -2.549 1.00 0.00 N ATOM 618 CA ALA A 45 1.675 -9.985 -1.060 1.00 0.00 C ATOM 619 C ALA A 45 2.977 -9.447 -0.462 1.00 0.00 C ATOM 620 O ALA A 45 3.912 -10.185 -0.218 1.00 0.00 O ATOM 621 CB ALA A 45 1.515 -11.471 -0.741 1.00 0.00 C ATOM 0 H ALA A 45 2.233 -10.668 -3.004 1.00 0.00 H new ATOM 0 HA ALA A 45 0.864 -9.387 -0.644 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.473 -11.609 0.339 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.594 -11.842 -1.190 1.00 0.00 H new ATOM 0 HB3 ALA A 45 2.364 -12.023 -1.144 1.00 0.00 H new ATOM 627 N ASN A 46 3.046 -8.166 -0.222 1.00 0.00 N ATOM 628 CA ASN A 46 4.287 -7.581 0.360 1.00 0.00 C ATOM 629 C ASN A 46 4.161 -6.059 0.455 1.00 0.00 C ATOM 630 O ASN A 46 5.085 -5.437 0.953 1.00 0.00 O ATOM 631 CB ASN A 46 5.402 -7.967 -0.613 1.00 0.00 C ATOM 632 CG ASN A 46 6.334 -8.981 0.053 1.00 0.00 C ATOM 633 OD1 ASN A 46 6.599 -10.032 -0.496 1.00 0.00 O ATOM 634 ND2 ASN A 46 6.845 -8.709 1.223 1.00 0.00 N ATOM 635 OXT ASN A 46 3.142 -5.540 0.027 1.00 0.00 O ATOM 0 H ASN A 46 2.296 -7.499 -0.404 1.00 0.00 H new ATOM 0 HA ASN A 46 4.481 -7.947 1.368 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.975 -8.392 -1.521 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.964 -7.081 -0.909 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.467 -9.379 1.676 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.623 -7.827 1.684 1.00 0.00 H new TER 642 ASN A 46