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 USER MOD Single : A 11 SER OG : rot 180:sc= -0.0465 USER MOD Single : A 12 ASN : amide:sc= -1.86 K(o=-1.9,f=-0.56) USER MOD Single : A 14 ASN : amide:sc= -0.455 X(o=-0.46,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc=-0.00561 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -89:sc= 0.836 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.22 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.854 K(o=-0.85,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -5.477 -5.997 3.602 1.00 0.00 N ATOM 2 C THR A 1 -5.354 -4.311 1.788 1.00 0.00 C ATOM 3 O THR A 1 -5.743 -4.092 0.658 1.00 0.00 O ATOM 4 CB THR A 1 -6.755 -3.986 3.855 1.00 0.00 C ATOM 5 OG1 THR A 1 -7.860 -4.539 4.559 1.00 0.00 O ATOM 6 CG2 THR A 1 -7.190 -2.699 3.151 1.00 0.00 C ATOM 16 N THR A 2 -4.155 -3.964 2.171 1.00 0.00 N ATOM 17 CA THR A 2 -3.235 -3.286 1.211 1.00 0.00 C ATOM 18 C THR A 2 -2.162 -4.261 0.720 1.00 0.00 C ATOM 19 O THR A 2 -1.563 -4.984 1.491 1.00 0.00 O ATOM 20 CB THR A 2 -2.598 -2.149 2.011 1.00 0.00 C ATOM 21 OG1 THR A 2 -3.564 -1.592 2.892 1.00 0.00 O ATOM 22 CG2 THR A 2 -2.096 -1.069 1.053 1.00 0.00 C ATOM 0 H THR A 2 -3.773 -4.120 3.104 1.00 0.00 H new ATOM 0 HA THR A 2 -3.759 -2.922 0.327 1.00 0.00 H new ATOM 0 HB THR A 2 -1.760 -2.537 2.590 1.00 0.00 H new ATOM 0 HG1 THR A 2 -3.156 -0.864 3.407 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.642 -0.259 1.624 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.355 -1.497 0.378 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.933 -0.680 0.473 1.00 0.00 H new ATOM 30 N CYS A 3 -1.912 -4.282 -0.562 1.00 0.00 N ATOM 31 CA CYS A 3 -0.875 -5.206 -1.104 1.00 0.00 C ATOM 32 C CYS A 3 0.037 -4.461 -2.080 1.00 0.00 C ATOM 33 O CYS A 3 -0.396 -3.991 -3.114 1.00 0.00 O ATOM 34 CB CYS A 3 -1.661 -6.302 -1.822 1.00 0.00 C ATOM 35 SG CYS A 3 -2.751 -7.133 -0.640 1.00 0.00 S ATOM 0 H CYS A 3 -2.381 -3.700 -1.256 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.232 -5.614 -0.324 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.247 -5.872 -2.634 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.976 -7.022 -2.270 1.00 0.00 H new ATOM 40 N CYS A 4 1.296 -4.346 -1.758 1.00 0.00 N ATOM 41 CA CYS A 4 2.237 -3.626 -2.664 1.00 0.00 C ATOM 42 C CYS A 4 3.196 -4.611 -3.340 1.00 0.00 C ATOM 43 O CYS A 4 3.534 -5.637 -2.782 1.00 0.00 O ATOM 44 CB CYS A 4 3.009 -2.674 -1.753 1.00 0.00 C ATOM 45 SG CYS A 4 2.421 -0.981 -2.013 1.00 0.00 S ATOM 0 H CYS A 4 1.715 -4.720 -0.906 1.00 0.00 H new ATOM 0 HA CYS A 4 1.713 -3.100 -3.462 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.874 -2.961 -0.710 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.076 -2.736 -1.965 1.00 0.00 H new ATOM 50 N PRO A 5 3.604 -4.250 -4.527 1.00 0.00 N ATOM 51 CA PRO A 5 4.543 -5.090 -5.308 1.00 0.00 C ATOM 52 C PRO A 5 5.973 -4.898 -4.809 1.00 0.00 C ATOM 53 O PRO A 5 6.430 -5.571 -3.908 1.00 0.00 O ATOM 54 CB PRO A 5 4.408 -4.550 -6.726 1.00 0.00 C ATOM 55 CG PRO A 5 3.939 -3.137 -6.571 1.00 0.00 C ATOM 56 CD PRO A 5 3.227 -3.030 -5.246 1.00 0.00 C ATOM 0 HA PRO A 5 4.325 -6.155 -5.230 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.360 -4.592 -7.255 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.696 -5.139 -7.304 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.783 -2.448 -6.608 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.270 -2.865 -7.387 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.534 -2.137 -4.701 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.147 -2.966 -5.380 1.00 0.00 H new ATOM 64 N SER A 6 6.685 -3.982 -5.399 1.00 0.00 N ATOM 65 CA SER A 6 8.091 -3.735 -4.972 1.00 0.00 C ATOM 66 C SER A 6 8.162 -3.561 -3.452 1.00 0.00 C ATOM 67 O SER A 6 7.381 -2.837 -2.862 1.00 0.00 O ATOM 68 CB SER A 6 8.497 -2.442 -5.676 1.00 0.00 C ATOM 69 OG SER A 6 9.636 -1.893 -5.025 1.00 0.00 O ATOM 0 H SER A 6 6.354 -3.391 -6.161 1.00 0.00 H new ATOM 0 HA SER A 6 8.750 -4.565 -5.228 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.722 -2.640 -6.724 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.673 -1.729 -5.656 1.00 0.00 H new ATOM 0 HG SER A 6 9.901 -1.064 -5.474 1.00 0.00 H new ATOM 75 N ILE A 7 9.092 -4.215 -2.812 1.00 0.00 N ATOM 76 CA ILE A 7 9.211 -4.080 -1.332 1.00 0.00 C ATOM 77 C ILE A 7 9.294 -2.601 -0.949 1.00 0.00 C ATOM 78 O ILE A 7 8.521 -2.115 -0.148 1.00 0.00 O ATOM 79 CB ILE A 7 10.506 -4.804 -0.966 1.00 0.00 C ATOM 80 CG1 ILE A 7 10.371 -6.291 -1.302 1.00 0.00 C ATOM 81 CG2 ILE A 7 10.771 -4.646 0.533 1.00 0.00 C ATOM 82 CD1 ILE A 7 11.762 -6.899 -1.485 1.00 0.00 C ATOM 0 H ILE A 7 9.774 -4.836 -3.248 1.00 0.00 H new ATOM 0 HA ILE A 7 8.353 -4.500 -0.807 1.00 0.00 H new ATOM 0 HB ILE A 7 11.334 -4.376 -1.531 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.838 -6.808 -0.504 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.784 -6.418 -2.212 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.695 -5.162 0.796 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.865 -3.588 0.776 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.943 -5.076 1.096 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.668 -7.958 -1.724 1.00 0.00 H new ATOM 0 HD12 ILE A 7 12.278 -6.388 -2.298 1.00 0.00 H new ATOM 0 HD13 ILE A 7 12.333 -6.785 -0.564 1.00 0.00 H new ATOM 94 N VAL A 8 10.219 -1.878 -1.521 1.00 0.00 N ATOM 95 CA VAL A 8 10.336 -0.429 -1.189 1.00 0.00 C ATOM 96 C VAL A 8 8.948 0.216 -1.235 1.00 0.00 C ATOM 97 O VAL A 8 8.557 0.932 -0.337 1.00 0.00 O ATOM 98 CB VAL A 8 11.262 0.152 -2.266 1.00 0.00 C ATOM 99 CG1 VAL A 8 10.961 1.640 -2.477 1.00 0.00 C ATOM 100 CG2 VAL A 8 12.716 -0.006 -1.818 1.00 0.00 C ATOM 0 H VAL A 8 10.896 -2.226 -2.200 1.00 0.00 H new ATOM 0 HA VAL A 8 10.735 -0.249 -0.191 1.00 0.00 H new ATOM 0 HB VAL A 8 11.097 -0.382 -3.202 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.625 2.040 -3.243 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.925 1.760 -2.795 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.119 2.179 -1.543 1.00 0.00 H new ATOM 0 HG21 VAL A 8 13.378 0.405 -2.580 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.867 0.527 -0.879 1.00 0.00 H new ATOM 0 HG23 VAL A 8 12.940 -1.063 -1.675 1.00 0.00 H new ATOM 110 N ALA A 9 8.198 -0.040 -2.274 1.00 0.00 N ATOM 111 CA ALA A 9 6.835 0.552 -2.367 1.00 0.00 C ATOM 112 C ALA A 9 6.133 0.427 -1.016 1.00 0.00 C ATOM 113 O ALA A 9 5.581 1.378 -0.499 1.00 0.00 O ATOM 114 CB ALA A 9 6.111 -0.274 -3.429 1.00 0.00 C ATOM 0 H ALA A 9 8.471 -0.632 -3.059 1.00 0.00 H new ATOM 0 HA ALA A 9 6.854 1.610 -2.628 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.096 0.104 -3.554 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.646 -0.198 -4.376 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.074 -1.317 -3.116 1.00 0.00 H new ATOM 120 N ARG A 10 6.160 -0.740 -0.433 1.00 0.00 N ATOM 121 CA ARG A 10 5.505 -0.921 0.891 1.00 0.00 C ATOM 122 C ARG A 10 6.118 0.048 1.906 1.00 0.00 C ATOM 123 O ARG A 10 5.425 0.651 2.701 1.00 0.00 O ATOM 124 CB ARG A 10 5.794 -2.370 1.285 1.00 0.00 C ATOM 125 CG ARG A 10 4.830 -2.796 2.393 1.00 0.00 C ATOM 126 CD ARG A 10 5.439 -3.956 3.182 1.00 0.00 C ATOM 127 NE ARG A 10 4.325 -4.928 3.357 1.00 0.00 N ATOM 128 CZ ARG A 10 3.907 -5.232 4.556 1.00 0.00 C ATOM 129 NH1 ARG A 10 4.594 -6.057 5.296 1.00 0.00 N ATOM 130 NH2 ARG A 10 2.801 -4.710 5.012 1.00 0.00 N ATOM 0 H ARG A 10 6.606 -1.573 -0.816 1.00 0.00 H new ATOM 0 HA ARG A 10 4.434 -0.720 0.859 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.682 -3.023 0.420 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.824 -2.467 1.627 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.629 -1.956 3.058 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.875 -3.097 1.963 1.00 0.00 H new ATOM 0 HD2 ARG A 10 6.274 -4.405 2.643 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.825 -3.620 4.144 1.00 0.00 H new ATOM 0 HE ARG A 10 3.889 -5.356 2.541 1.00 0.00 H new ATOM 0 HH11 ARG A 10 5.458 -6.465 4.938 1.00 0.00 H new ATOM 0 HH12 ARG A 10 4.268 -6.295 6.233 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.264 -4.065 4.432 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.473 -4.947 5.949 1.00 0.00 H new ATOM 144 N SER A 11 7.415 0.207 1.877 1.00 0.00 N ATOM 145 CA SER A 11 8.070 1.145 2.834 1.00 0.00 C ATOM 146 C SER A 11 7.523 2.558 2.624 1.00 0.00 C ATOM 147 O SER A 11 6.960 3.155 3.520 1.00 0.00 O ATOM 148 CB SER A 11 9.559 1.087 2.494 1.00 0.00 C ATOM 149 OG SER A 11 10.120 2.387 2.624 1.00 0.00 O ATOM 0 H SER A 11 8.047 -0.271 1.234 1.00 0.00 H new ATOM 0 HA SER A 11 7.886 0.878 3.875 1.00 0.00 H new ATOM 0 HB2 SER A 11 10.069 0.390 3.159 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.698 0.718 1.478 1.00 0.00 H new ATOM 0 HG SER A 11 11.075 2.354 2.408 1.00 0.00 H new ATOM 155 N ASN A 12 7.675 3.096 1.443 1.00 0.00 N ATOM 156 CA ASN A 12 7.150 4.465 1.179 1.00 0.00 C ATOM 157 C ASN A 12 5.639 4.490 1.422 1.00 0.00 C ATOM 158 O ASN A 12 5.065 5.517 1.727 1.00 0.00 O ATOM 159 CB ASN A 12 7.464 4.737 -0.293 1.00 0.00 C ATOM 160 CG ASN A 12 8.976 4.674 -0.515 1.00 0.00 C ATOM 161 OD1 ASN A 12 9.738 5.248 0.238 1.00 0.00 O ATOM 162 ND2 ASN A 12 9.446 3.996 -1.526 1.00 0.00 N ATOM 0 H ASN A 12 8.139 2.647 0.653 1.00 0.00 H new ATOM 0 HA ASN A 12 7.596 5.217 1.829 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.963 4.003 -0.924 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.084 5.717 -0.581 1.00 0.00 H new ATOM 0 HD21 ASN A 12 10.453 3.948 -1.684 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.807 3.514 -2.158 1.00 0.00 H new ATOM 169 N PHE A 13 4.994 3.362 1.293 1.00 0.00 N ATOM 170 CA PHE A 13 3.524 3.311 1.522 1.00 0.00 C ATOM 171 C PHE A 13 3.226 3.469 3.014 1.00 0.00 C ATOM 172 O PHE A 13 2.166 3.917 3.405 1.00 0.00 O ATOM 173 CB PHE A 13 3.094 1.930 1.028 1.00 0.00 C ATOM 174 CG PHE A 13 1.587 1.864 0.948 1.00 0.00 C ATOM 175 CD1 PHE A 13 0.945 1.971 -0.291 1.00 0.00 C ATOM 176 CD2 PHE A 13 0.832 1.693 2.115 1.00 0.00 C ATOM 177 CE1 PHE A 13 -0.452 1.909 -0.365 1.00 0.00 C ATOM 178 CE2 PHE A 13 -0.566 1.631 2.042 1.00 0.00 C ATOM 179 CZ PHE A 13 -1.207 1.739 0.803 1.00 0.00 C ATOM 0 H PHE A 13 5.424 2.473 1.038 1.00 0.00 H new ATOM 0 HA PHE A 13 2.992 4.108 1.003 1.00 0.00 H new ATOM 0 HB2 PHE A 13 3.529 1.732 0.048 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.466 1.160 1.703 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.528 2.102 -1.191 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.327 1.609 3.071 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.947 1.992 -1.321 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.149 1.500 2.942 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.284 1.691 0.747 1.00 0.00 H new ATOM 189 N ASN A 14 4.163 3.115 3.851 1.00 0.00 N ATOM 190 CA ASN A 14 3.942 3.256 5.318 1.00 0.00 C ATOM 191 C ASN A 14 4.058 4.729 5.700 1.00 0.00 C ATOM 192 O ASN A 14 3.234 5.269 6.410 1.00 0.00 O ATOM 193 CB ASN A 14 5.057 2.438 5.972 1.00 0.00 C ATOM 194 CG ASN A 14 4.575 1.006 6.208 1.00 0.00 C ATOM 195 OD1 ASN A 14 4.906 0.398 7.206 1.00 0.00 O ATOM 196 ND2 ASN A 14 3.802 0.435 5.325 1.00 0.00 N ATOM 0 H ASN A 14 5.071 2.735 3.583 1.00 0.00 H new ATOM 0 HA ASN A 14 2.958 2.909 5.634 1.00 0.00 H new ATOM 0 HB2 ASN A 14 5.941 2.434 5.334 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.349 2.894 6.918 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.477 -0.520 5.474 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.523 0.944 4.486 1.00 0.00 H new ATOM 203 N VAL A 15 5.075 5.382 5.215 1.00 0.00 N ATOM 204 CA VAL A 15 5.255 6.825 5.524 1.00 0.00 C ATOM 205 C VAL A 15 4.000 7.594 5.093 1.00 0.00 C ATOM 206 O VAL A 15 3.562 8.508 5.757 1.00 0.00 O ATOM 207 CB VAL A 15 6.499 7.230 4.710 1.00 0.00 C ATOM 208 CG1 VAL A 15 6.205 8.431 3.803 1.00 0.00 C ATOM 209 CG2 VAL A 15 7.635 7.589 5.670 1.00 0.00 C ATOM 0 H VAL A 15 5.793 4.976 4.615 1.00 0.00 H new ATOM 0 HA VAL A 15 5.393 7.040 6.584 1.00 0.00 H new ATOM 0 HB VAL A 15 6.785 6.388 4.080 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.103 8.692 3.242 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.405 8.175 3.108 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.898 9.281 4.413 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.517 7.876 5.098 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.327 8.421 6.304 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.871 6.726 6.293 1.00 0.00 H new ATOM 219 N CYS A 16 3.429 7.226 3.981 1.00 0.00 N ATOM 220 CA CYS A 16 2.207 7.933 3.497 1.00 0.00 C ATOM 221 C CYS A 16 1.016 7.631 4.412 1.00 0.00 C ATOM 222 O CYS A 16 0.098 8.418 4.531 1.00 0.00 O ATOM 223 CB CYS A 16 1.956 7.375 2.095 1.00 0.00 C ATOM 224 SG CYS A 16 0.821 8.469 1.204 1.00 0.00 S ATOM 0 H CYS A 16 3.755 6.466 3.384 1.00 0.00 H new ATOM 0 HA CYS A 16 2.335 9.015 3.492 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.897 7.290 1.552 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.534 6.372 2.161 1.00 0.00 H new ATOM 229 N ARG A 17 1.017 6.495 5.053 1.00 0.00 N ATOM 230 CA ARG A 17 -0.121 6.148 5.952 1.00 0.00 C ATOM 231 C ARG A 17 0.101 6.729 7.352 1.00 0.00 C ATOM 232 O ARG A 17 -0.793 6.748 8.175 1.00 0.00 O ATOM 233 CB ARG A 17 -0.129 4.620 6.003 1.00 0.00 C ATOM 234 CG ARG A 17 -0.556 4.066 4.644 1.00 0.00 C ATOM 235 CD ARG A 17 -2.059 4.286 4.452 1.00 0.00 C ATOM 236 NE ARG A 17 -2.702 3.080 5.044 1.00 0.00 N ATOM 237 CZ ARG A 17 -2.641 2.873 6.331 1.00 0.00 C ATOM 238 NH1 ARG A 17 -3.269 3.671 7.151 1.00 0.00 N ATOM 239 NH2 ARG A 17 -1.953 1.868 6.799 1.00 0.00 N ATOM 0 H ARG A 17 1.755 5.793 4.994 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.066 6.554 5.591 1.00 0.00 H new ATOM 0 HB2 ARG A 17 0.862 4.249 6.263 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -0.812 4.275 6.779 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -0.001 4.560 3.847 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.323 3.003 4.583 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.392 5.196 4.951 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.311 4.390 3.397 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.190 2.416 4.443 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.808 4.457 6.786 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -3.221 3.509 8.157 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.462 1.244 6.159 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -1.906 1.707 7.805 1.00 0.00 H new ATOM 253 N LEU A 18 1.285 7.202 7.629 1.00 0.00 N ATOM 254 CA LEU A 18 1.564 7.779 8.972 1.00 0.00 C ATOM 255 C LEU A 18 0.812 9.102 9.164 1.00 0.00 C ATOM 256 O LEU A 18 0.146 9.294 10.163 1.00 0.00 O ATOM 257 CB LEU A 18 3.074 8.011 8.988 1.00 0.00 C ATOM 258 CG LEU A 18 3.674 7.395 10.254 1.00 0.00 C ATOM 259 CD1 LEU A 18 2.911 7.897 11.484 1.00 0.00 C ATOM 260 CD2 LEU A 18 3.565 5.871 10.178 1.00 0.00 C ATOM 0 H LEU A 18 2.072 7.213 6.981 1.00 0.00 H new ATOM 0 HA LEU A 18 1.238 7.121 9.777 1.00 0.00 H new ATOM 0 HB2 LEU A 18 3.530 7.566 8.104 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.289 9.079 8.954 1.00 0.00 H new ATOM 0 HG LEU A 18 4.722 7.685 10.335 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.341 7.456 12.384 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.986 8.983 11.540 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.863 7.609 11.404 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.992 5.430 11.079 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.516 5.585 10.096 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.109 5.510 9.305 1.00 0.00 H new ATOM 272 N PRO A 19 0.943 9.980 8.202 1.00 0.00 N ATOM 273 CA PRO A 19 0.267 11.296 8.280 1.00 0.00 C ATOM 274 C PRO A 19 -1.239 11.136 8.048 1.00 0.00 C ATOM 275 O PRO A 19 -1.803 10.086 8.282 1.00 0.00 O ATOM 276 CB PRO A 19 0.926 12.105 7.162 1.00 0.00 C ATOM 277 CG PRO A 19 1.428 11.090 6.189 1.00 0.00 C ATOM 278 CD PRO A 19 1.723 9.835 6.967 1.00 0.00 C ATOM 0 HA PRO A 19 0.367 11.778 9.252 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.212 12.782 6.692 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.741 12.718 7.547 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.684 10.897 5.416 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.325 11.450 5.686 1.00 0.00 H new ATOM 0 HD2 PRO A 19 1.427 8.945 6.412 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.788 9.740 7.178 1.00 0.00 H new ATOM 286 N GLY A 20 -1.895 12.171 7.600 1.00 0.00 N ATOM 287 CA GLY A 20 -3.366 12.079 7.366 1.00 0.00 C ATOM 288 C GLY A 20 -3.648 11.940 5.870 1.00 0.00 C ATOM 289 O GLY A 20 -4.077 12.874 5.218 1.00 0.00 O ATOM 0 H GLY A 20 -1.477 13.076 7.386 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.775 11.223 7.903 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.861 12.968 7.757 1.00 0.00 H new ATOM 293 N THR A 21 -3.417 10.781 5.320 1.00 0.00 N ATOM 294 CA THR A 21 -3.679 10.578 3.867 1.00 0.00 C ATOM 295 C THR A 21 -4.390 9.240 3.648 1.00 0.00 C ATOM 296 O THR A 21 -4.054 8.250 4.268 1.00 0.00 O ATOM 297 CB THR A 21 -2.298 10.564 3.211 1.00 0.00 C ATOM 298 OG1 THR A 21 -1.432 11.443 3.915 1.00 0.00 O ATOM 299 CG2 THR A 21 -2.415 11.019 1.755 1.00 0.00 C ATOM 0 H THR A 21 -3.058 9.964 5.814 1.00 0.00 H new ATOM 0 HA THR A 21 -4.318 11.355 3.448 1.00 0.00 H new ATOM 0 HB THR A 21 -1.893 9.552 3.241 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.546 11.434 3.497 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.429 11.008 1.290 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.078 10.344 1.215 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.821 12.030 1.721 1.00 0.00 H new ATOM 307 N PRO A 22 -5.355 9.258 2.770 1.00 0.00 N ATOM 308 CA PRO A 22 -6.126 8.029 2.464 1.00 0.00 C ATOM 309 C PRO A 22 -5.269 7.049 1.657 1.00 0.00 C ATOM 310 O PRO A 22 -4.388 7.443 0.918 1.00 0.00 O ATOM 311 CB PRO A 22 -7.304 8.540 1.639 1.00 0.00 C ATOM 312 CG PRO A 22 -6.828 9.823 1.037 1.00 0.00 C ATOM 313 CD PRO A 22 -5.814 10.409 1.987 1.00 0.00 C ATOM 0 HA PRO A 22 -6.444 7.487 3.355 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.586 7.823 0.868 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -8.183 8.699 2.263 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.382 9.647 0.058 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.660 10.511 0.889 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.991 10.881 1.451 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -6.259 11.173 2.624 1.00 0.00 H new ATOM 321 N GLU A 23 -5.519 5.776 1.796 1.00 0.00 N ATOM 322 CA GLU A 23 -4.717 4.768 1.042 1.00 0.00 C ATOM 323 C GLU A 23 -4.719 5.093 -0.454 1.00 0.00 C ATOM 324 O GLU A 23 -3.687 5.121 -1.095 1.00 0.00 O ATOM 325 CB GLU A 23 -5.424 3.437 1.297 1.00 0.00 C ATOM 326 CG GLU A 23 -4.561 2.567 2.212 1.00 0.00 C ATOM 327 CD GLU A 23 -5.336 2.245 3.491 1.00 0.00 C ATOM 328 OE1 GLU A 23 -6.076 1.275 3.483 1.00 0.00 O ATOM 329 OE2 GLU A 23 -5.177 2.975 4.457 1.00 0.00 O ATOM 0 H GLU A 23 -6.244 5.389 2.399 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.675 4.750 1.360 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.397 3.612 1.756 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.605 2.923 0.353 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.284 1.645 1.700 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.634 3.086 2.457 1.00 0.00 H new ATOM 336 N ALA A 24 -5.872 5.333 -1.013 1.00 0.00 N ATOM 337 CA ALA A 24 -5.948 5.650 -2.468 1.00 0.00 C ATOM 338 C ALA A 24 -4.853 6.645 -2.863 1.00 0.00 C ATOM 339 O ALA A 24 -4.084 6.407 -3.773 1.00 0.00 O ATOM 340 CB ALA A 24 -7.331 6.272 -2.662 1.00 0.00 C ATOM 0 H ALA A 24 -6.767 5.323 -0.525 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.803 4.765 -3.088 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.468 6.535 -3.711 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -8.097 5.556 -2.365 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.416 7.169 -2.049 1.00 0.00 H new ATOM 346 N LEU A 25 -4.783 7.762 -2.195 1.00 0.00 N ATOM 347 CA LEU A 25 -3.743 8.774 -2.539 1.00 0.00 C ATOM 348 C LEU A 25 -2.344 8.159 -2.458 1.00 0.00 C ATOM 349 O LEU A 25 -1.478 8.457 -3.256 1.00 0.00 O ATOM 350 CB LEU A 25 -3.905 9.880 -1.496 1.00 0.00 C ATOM 351 CG LEU A 25 -3.748 11.241 -2.171 1.00 0.00 C ATOM 352 CD1 LEU A 25 -4.380 12.323 -1.294 1.00 0.00 C ATOM 353 CD2 LEU A 25 -2.260 11.545 -2.362 1.00 0.00 C ATOM 0 H LEU A 25 -5.401 8.019 -1.425 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.860 9.150 -3.556 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.884 9.808 -1.022 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.160 9.764 -0.708 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.245 11.225 -3.141 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.268 13.294 -1.776 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.439 12.107 -1.156 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.884 12.340 -0.324 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.146 12.516 -2.844 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.764 11.561 -1.391 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.809 10.775 -2.987 1.00 0.00 H new ATOM 365 N CYS A 26 -2.114 7.304 -1.500 1.00 0.00 N ATOM 366 CA CYS A 26 -0.767 6.677 -1.372 1.00 0.00 C ATOM 367 C CYS A 26 -0.611 5.542 -2.390 1.00 0.00 C ATOM 368 O CYS A 26 0.408 5.414 -3.040 1.00 0.00 O ATOM 369 CB CYS A 26 -0.720 6.128 0.055 1.00 0.00 C ATOM 370 SG CYS A 26 -0.942 7.484 1.233 1.00 0.00 S ATOM 0 H CYS A 26 -2.798 7.013 -0.802 1.00 0.00 H new ATOM 0 HA CYS A 26 0.038 7.386 -1.563 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.501 5.380 0.194 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.233 5.630 0.233 1.00 0.00 H new ATOM 375 N ALA A 27 -1.612 4.716 -2.530 1.00 0.00 N ATOM 376 CA ALA A 27 -1.520 3.589 -3.502 1.00 0.00 C ATOM 377 C ALA A 27 -1.104 4.107 -4.883 1.00 0.00 C ATOM 378 O ALA A 27 -0.543 3.386 -5.683 1.00 0.00 O ATOM 379 CB ALA A 27 -2.928 2.996 -3.555 1.00 0.00 C ATOM 0 H ALA A 27 -2.490 4.773 -2.013 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.776 2.850 -3.205 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -2.944 2.158 -4.252 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.214 2.648 -2.562 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.632 3.759 -3.889 1.00 0.00 H new ATOM 385 N THR A 28 -1.373 5.351 -5.167 1.00 0.00 N ATOM 386 CA THR A 28 -0.991 5.913 -6.495 1.00 0.00 C ATOM 387 C THR A 28 0.424 6.498 -6.431 1.00 0.00 C ATOM 388 O THR A 28 1.257 6.228 -7.274 1.00 0.00 O ATOM 389 CB THR A 28 -2.017 7.015 -6.768 1.00 0.00 C ATOM 390 OG1 THR A 28 -3.281 6.423 -7.031 1.00 0.00 O ATOM 391 CG2 THR A 28 -1.576 7.842 -7.977 1.00 0.00 C ATOM 0 H THR A 28 -1.841 6.004 -4.538 1.00 0.00 H new ATOM 0 HA THR A 28 -0.988 5.157 -7.280 1.00 0.00 H new ATOM 0 HB THR A 28 -2.092 7.666 -5.897 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.942 7.126 -7.205 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.309 8.626 -8.169 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.605 8.295 -7.774 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.499 7.196 -8.851 1.00 0.00 H new ATOM 399 N TYR A 29 0.699 7.296 -5.436 1.00 0.00 N ATOM 400 CA TYR A 29 2.058 7.899 -5.313 1.00 0.00 C ATOM 401 C TYR A 29 3.109 6.806 -5.098 1.00 0.00 C ATOM 402 O TYR A 29 4.280 6.998 -5.360 1.00 0.00 O ATOM 403 CB TYR A 29 1.974 8.811 -4.090 1.00 0.00 C ATOM 404 CG TYR A 29 3.288 9.533 -3.905 1.00 0.00 C ATOM 405 CD1 TYR A 29 3.994 9.405 -2.703 1.00 0.00 C ATOM 406 CD2 TYR A 29 3.799 10.331 -4.936 1.00 0.00 C ATOM 407 CE1 TYR A 29 5.212 10.075 -2.532 1.00 0.00 C ATOM 408 CE2 TYR A 29 5.017 11.002 -4.764 1.00 0.00 C ATOM 409 CZ TYR A 29 5.722 10.873 -3.562 1.00 0.00 C ATOM 410 OH TYR A 29 6.920 11.535 -3.392 1.00 0.00 O ATOM 0 H TYR A 29 0.041 7.557 -4.702 1.00 0.00 H new ATOM 0 HA TYR A 29 2.350 8.444 -6.211 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.166 9.532 -4.216 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.742 8.224 -3.201 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.600 8.790 -1.908 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.254 10.429 -5.863 1.00 0.00 H new ATOM 0 HE1 TYR A 29 5.758 9.976 -1.605 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.411 11.618 -5.558 1.00 0.00 H new ATOM 0 HH TYR A 29 7.131 12.044 -4.203 1.00 0.00 H new ATOM 420 N THR A 30 2.702 5.662 -4.619 1.00 0.00 N ATOM 421 CA THR A 30 3.682 4.561 -4.387 1.00 0.00 C ATOM 422 C THR A 30 3.448 3.421 -5.381 1.00 0.00 C ATOM 423 O THR A 30 4.371 2.914 -5.988 1.00 0.00 O ATOM 424 CB THR A 30 3.415 4.086 -2.958 1.00 0.00 C ATOM 425 OG1 THR A 30 2.086 3.595 -2.863 1.00 0.00 O ATOM 426 CG2 THR A 30 3.601 5.251 -1.985 1.00 0.00 C ATOM 0 H THR A 30 1.736 5.442 -4.378 1.00 0.00 H new ATOM 0 HA THR A 30 4.711 4.893 -4.522 1.00 0.00 H new ATOM 0 HB THR A 30 4.116 3.290 -2.705 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.481 4.331 -2.633 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.410 4.909 -0.968 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.622 5.625 -2.056 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.903 6.050 -2.236 1.00 0.00 H new ATOM 434 N GLY A 31 2.221 3.011 -5.550 1.00 0.00 N ATOM 435 CA GLY A 31 1.930 1.900 -6.503 1.00 0.00 C ATOM 436 C GLY A 31 1.377 0.699 -5.734 1.00 0.00 C ATOM 437 O GLY A 31 1.912 -0.390 -5.796 1.00 0.00 O ATOM 0 H GLY A 31 1.407 3.396 -5.070 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.210 2.229 -7.252 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.838 1.617 -7.036 1.00 0.00 H new ATOM 441 N CYS A 32 0.309 0.888 -5.010 1.00 0.00 N ATOM 442 CA CYS A 32 -0.282 -0.242 -4.236 1.00 0.00 C ATOM 443 C CYS A 32 -1.723 -0.492 -4.689 1.00 0.00 C ATOM 444 O CYS A 32 -2.255 0.222 -5.515 1.00 0.00 O ATOM 445 CB CYS A 32 -0.248 0.218 -2.780 1.00 0.00 C ATOM 446 SG CYS A 32 0.423 -1.106 -1.744 1.00 0.00 S ATOM 0 H CYS A 32 -0.182 1.778 -4.920 1.00 0.00 H new ATOM 0 HA CYS A 32 0.263 -1.175 -4.380 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.365 1.114 -2.685 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.252 0.481 -2.447 1.00 0.00 H new ATOM 451 N ILE A 33 -2.360 -1.501 -4.156 1.00 0.00 N ATOM 452 CA ILE A 33 -3.767 -1.786 -4.564 1.00 0.00 C ATOM 453 C ILE A 33 -4.619 -2.119 -3.337 1.00 0.00 C ATOM 454 O ILE A 33 -4.141 -2.671 -2.367 1.00 0.00 O ATOM 455 CB ILE A 33 -3.673 -2.990 -5.501 1.00 0.00 C ATOM 456 CG1 ILE A 33 -2.839 -4.089 -4.839 1.00 0.00 C ATOM 457 CG2 ILE A 33 -3.010 -2.566 -6.812 1.00 0.00 C ATOM 458 CD1 ILE A 33 -3.659 -5.379 -4.768 1.00 0.00 C ATOM 0 H ILE A 33 -1.970 -2.137 -3.460 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.237 -0.931 -5.049 1.00 0.00 H new ATOM 0 HB ILE A 33 -4.674 -3.369 -5.707 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.924 -4.258 -5.407 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.540 -3.780 -3.837 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.943 -3.425 -7.480 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.605 -1.784 -7.284 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.009 -2.187 -6.607 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.065 -6.162 -4.297 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -4.561 -5.205 -4.182 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -3.936 -5.690 -5.775 1.00 0.00 H new ATOM 470 N ILE A 34 -5.881 -1.785 -3.373 1.00 0.00 N ATOM 471 CA ILE A 34 -6.766 -2.078 -2.208 1.00 0.00 C ATOM 472 C ILE A 34 -7.673 -3.272 -2.522 1.00 0.00 C ATOM 473 O ILE A 34 -8.283 -3.343 -3.571 1.00 0.00 O ATOM 474 CB ILE A 34 -7.593 -0.807 -2.012 1.00 0.00 C ATOM 475 CG1 ILE A 34 -6.660 0.364 -1.695 1.00 0.00 C ATOM 476 CG2 ILE A 34 -8.571 -1.007 -0.854 1.00 0.00 C ATOM 477 CD1 ILE A 34 -7.299 1.669 -2.171 1.00 0.00 C ATOM 0 H ILE A 34 -6.338 -1.322 -4.159 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.202 -2.337 -1.312 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.150 -0.592 -2.924 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -6.469 0.410 -0.623 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.697 0.218 -2.185 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -9.160 -0.101 -0.715 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -9.236 -1.841 -1.079 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -8.015 -1.222 0.059 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.635 2.503 -1.945 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -7.468 1.620 -3.247 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -8.251 1.815 -1.661 1.00 0.00 H new ATOM 489 N ILE A 35 -7.768 -4.212 -1.621 1.00 0.00 N ATOM 490 CA ILE A 35 -8.635 -5.400 -1.870 1.00 0.00 C ATOM 491 C ILE A 35 -9.937 -5.287 -1.072 1.00 0.00 C ATOM 492 O ILE A 35 -9.991 -4.617 -0.061 1.00 0.00 O ATOM 493 CB ILE A 35 -7.818 -6.597 -1.387 1.00 0.00 C ATOM 494 CG1 ILE A 35 -7.421 -6.386 0.075 1.00 0.00 C ATOM 495 CG2 ILE A 35 -6.555 -6.732 -2.239 1.00 0.00 C ATOM 496 CD1 ILE A 35 -7.549 -7.708 0.834 1.00 0.00 C ATOM 0 H ILE A 35 -7.283 -4.209 -0.724 1.00 0.00 H new ATOM 0 HA ILE A 35 -8.913 -5.491 -2.920 1.00 0.00 H new ATOM 0 HB ILE A 35 -8.417 -7.503 -1.477 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.397 -6.017 0.135 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -8.060 -5.629 0.531 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -5.973 -7.586 -1.894 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -6.834 -6.881 -3.282 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -5.957 -5.825 -2.149 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -7.266 -7.558 1.876 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -8.580 -8.058 0.785 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.892 -8.452 0.383 1.00 0.00 H new ATOM 508 N PRO A 36 -10.946 -5.955 -1.561 1.00 0.00 N ATOM 509 CA PRO A 36 -12.267 -5.938 -0.894 1.00 0.00 C ATOM 510 C PRO A 36 -12.288 -6.903 0.298 1.00 0.00 C ATOM 511 O PRO A 36 -13.228 -7.650 0.485 1.00 0.00 O ATOM 512 CB PRO A 36 -13.221 -6.410 -1.984 1.00 0.00 C ATOM 513 CG PRO A 36 -12.384 -7.223 -2.926 1.00 0.00 C ATOM 514 CD PRO A 36 -10.949 -6.778 -2.774 1.00 0.00 C ATOM 0 HA PRO A 36 -12.527 -4.958 -0.493 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -14.031 -7.006 -1.565 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.680 -5.565 -2.497 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.480 -8.285 -2.702 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -12.720 -7.083 -3.953 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.277 -7.631 -2.677 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -10.616 -6.208 -3.641 1.00 0.00 H new ATOM 522 N GLY A 37 -11.264 -6.892 1.110 1.00 0.00 N ATOM 523 CA GLY A 37 -11.239 -7.806 2.289 1.00 0.00 C ATOM 524 C GLY A 37 -10.487 -9.092 1.936 1.00 0.00 C ATOM 525 O GLY A 37 -9.846 -9.188 0.910 1.00 0.00 O ATOM 0 H GLY A 37 -10.446 -6.291 1.008 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.757 -7.312 3.133 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -12.257 -8.043 2.598 1.00 0.00 H new ATOM 529 N ALA A 38 -10.564 -10.082 2.785 1.00 0.00 N ATOM 530 CA ALA A 38 -9.858 -11.370 2.511 1.00 0.00 C ATOM 531 C ALA A 38 -8.341 -11.183 2.622 1.00 0.00 C ATOM 532 O ALA A 38 -7.580 -11.826 1.926 1.00 0.00 O ATOM 533 CB ALA A 38 -10.247 -11.747 1.081 1.00 0.00 C ATOM 0 H ALA A 38 -11.087 -10.055 3.660 1.00 0.00 H new ATOM 0 HA ALA A 38 -10.135 -12.145 3.225 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -9.765 -12.686 0.808 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -11.329 -11.863 1.017 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -9.925 -10.962 0.397 1.00 0.00 H new ATOM 539 N THR A 39 -7.901 -10.312 3.492 1.00 0.00 N ATOM 540 CA THR A 39 -6.433 -10.078 3.656 1.00 0.00 C ATOM 541 C THR A 39 -5.725 -10.142 2.299 1.00 0.00 C ATOM 542 O THR A 39 -6.328 -9.933 1.265 1.00 0.00 O ATOM 543 CB THR A 39 -5.950 -11.202 4.577 1.00 0.00 C ATOM 544 OG1 THR A 39 -4.662 -10.876 5.084 1.00 0.00 O ATOM 545 CG2 THR A 39 -5.874 -12.518 3.800 1.00 0.00 C ATOM 0 H THR A 39 -8.497 -9.750 4.099 1.00 0.00 H new ATOM 0 HA THR A 39 -6.218 -9.094 4.072 1.00 0.00 H new ATOM 0 HB THR A 39 -6.652 -11.315 5.403 1.00 0.00 H new ATOM 0 HG1 THR A 39 -4.352 -11.594 5.675 1.00 0.00 H new ATOM 0 HG21 THR A 39 -5.530 -13.312 4.462 1.00 0.00 H new ATOM 0 HG22 THR A 39 -6.862 -12.770 3.414 1.00 0.00 H new ATOM 0 HG23 THR A 39 -5.176 -12.410 2.969 1.00 0.00 H new ATOM 553 N CYS A 40 -4.451 -10.430 2.290 1.00 0.00 N ATOM 554 CA CYS A 40 -3.717 -10.503 0.994 1.00 0.00 C ATOM 555 C CYS A 40 -3.233 -11.932 0.729 1.00 0.00 C ATOM 556 O CYS A 40 -2.738 -12.597 1.617 1.00 0.00 O ATOM 557 CB CYS A 40 -2.528 -9.557 1.160 1.00 0.00 C ATOM 558 SG CYS A 40 -1.977 -8.992 -0.469 1.00 0.00 S ATOM 0 H CYS A 40 -3.889 -10.617 3.120 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.348 -10.225 0.150 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.811 -8.704 1.776 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.713 -10.066 1.675 1.00 0.00 H new ATOM 563 N PRO A 41 -3.393 -12.355 -0.496 1.00 0.00 N ATOM 564 CA PRO A 41 -2.964 -13.718 -0.897 1.00 0.00 C ATOM 565 C PRO A 41 -1.437 -13.797 -0.962 1.00 0.00 C ATOM 566 O PRO A 41 -0.738 -12.952 -0.440 1.00 0.00 O ATOM 567 CB PRO A 41 -3.571 -13.888 -2.287 1.00 0.00 C ATOM 568 CG PRO A 41 -3.737 -12.496 -2.806 1.00 0.00 C ATOM 569 CD PRO A 41 -3.982 -11.610 -1.614 1.00 0.00 C ATOM 0 HA PRO A 41 -3.282 -14.491 -0.198 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.919 -14.476 -2.934 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -4.527 -14.409 -2.240 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.846 -12.177 -3.347 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.571 -12.442 -3.505 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.511 -10.635 -1.737 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -5.046 -11.433 -1.460 1.00 0.00 H new ATOM 577 N GLY A 42 -0.913 -14.804 -1.606 1.00 0.00 N ATOM 578 CA GLY A 42 0.567 -14.935 -1.712 1.00 0.00 C ATOM 579 C GLY A 42 1.018 -14.465 -3.096 1.00 0.00 C ATOM 580 O GLY A 42 2.186 -14.227 -3.334 1.00 0.00 O ATOM 0 H GLY A 42 -1.447 -15.542 -2.064 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.053 -14.341 -0.938 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.864 -15.971 -1.552 1.00 0.00 H new ATOM 584 N ASP A 43 0.097 -14.328 -4.012 1.00 0.00 N ATOM 585 CA ASP A 43 0.465 -13.874 -5.384 1.00 0.00 C ATOM 586 C ASP A 43 0.837 -12.388 -5.371 1.00 0.00 C ATOM 587 O ASP A 43 1.676 -11.943 -6.128 1.00 0.00 O ATOM 588 CB ASP A 43 -0.793 -14.101 -6.224 1.00 0.00 C ATOM 589 CG ASP A 43 -0.413 -14.784 -7.539 1.00 0.00 C ATOM 590 OD1 ASP A 43 0.109 -14.103 -8.407 1.00 0.00 O ATOM 591 OD2 ASP A 43 -0.654 -15.974 -7.657 1.00 0.00 O ATOM 0 H ASP A 43 -0.896 -14.511 -3.869 1.00 0.00 H new ATOM 0 HA ASP A 43 1.326 -14.413 -5.779 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -1.504 -14.718 -5.674 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -1.285 -13.150 -6.425 1.00 0.00 H new ATOM 596 N TYR A 44 0.219 -11.620 -4.517 1.00 0.00 N ATOM 597 CA TYR A 44 0.538 -10.163 -4.457 1.00 0.00 C ATOM 598 C TYR A 44 0.679 -9.715 -3.000 1.00 0.00 C ATOM 599 O TYR A 44 -0.134 -8.971 -2.490 1.00 0.00 O ATOM 600 CB TYR A 44 -0.661 -9.475 -5.114 1.00 0.00 C ATOM 601 CG TYR A 44 -0.180 -8.368 -6.021 1.00 0.00 C ATOM 602 CD1 TYR A 44 -0.554 -8.358 -7.370 1.00 0.00 C ATOM 603 CD2 TYR A 44 0.638 -7.351 -5.514 1.00 0.00 C ATOM 604 CE1 TYR A 44 -0.112 -7.331 -8.212 1.00 0.00 C ATOM 605 CE2 TYR A 44 1.080 -6.324 -6.356 1.00 0.00 C ATOM 606 CZ TYR A 44 0.705 -6.314 -7.705 1.00 0.00 C ATOM 607 OH TYR A 44 1.142 -5.301 -8.535 1.00 0.00 O ATOM 0 H TYR A 44 -0.493 -11.936 -3.858 1.00 0.00 H new ATOM 0 HA TYR A 44 1.476 -9.921 -4.957 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.240 -10.200 -5.685 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.323 -9.069 -4.349 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.184 -9.143 -7.761 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.928 -7.359 -4.474 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -0.401 -7.323 -9.253 1.00 0.00 H new ATOM 0 HE2 TYR A 44 1.710 -5.539 -5.965 1.00 0.00 H new ATOM 0 HH TYR A 44 1.699 -4.677 -8.024 1.00 0.00 H new ATOM 617 N ALA A 45 1.702 -10.164 -2.322 1.00 0.00 N ATOM 618 CA ALA A 45 1.880 -9.763 -0.895 1.00 0.00 C ATOM 619 C ALA A 45 3.306 -9.266 -0.644 1.00 0.00 C ATOM 620 O ALA A 45 4.182 -10.025 -0.278 1.00 0.00 O ATOM 621 CB ALA A 45 1.612 -11.036 -0.093 1.00 0.00 C ATOM 0 H ALA A 45 2.419 -10.788 -2.692 1.00 0.00 H new ATOM 0 HA ALA A 45 1.212 -8.948 -0.615 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.723 -10.826 0.971 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.598 -11.384 -0.290 1.00 0.00 H new ATOM 0 HB3 ALA A 45 2.324 -11.808 -0.387 1.00 0.00 H new ATOM 627 N ASN A 46 3.546 -7.996 -0.827 1.00 0.00 N ATOM 628 CA ASN A 46 4.915 -7.456 -0.586 1.00 0.00 C ATOM 629 C ASN A 46 4.827 -6.092 0.104 1.00 0.00 C ATOM 630 O ASN A 46 5.679 -5.813 0.932 1.00 0.00 O ATOM 631 CB ASN A 46 5.540 -7.312 -1.971 1.00 0.00 C ATOM 632 CG ASN A 46 6.549 -8.440 -2.199 1.00 0.00 C ATOM 633 OD1 ASN A 46 6.186 -9.598 -2.229 1.00 0.00 O ATOM 634 ND2 ASN A 46 7.811 -8.146 -2.361 1.00 0.00 N ATOM 635 OXT ASN A 46 3.910 -5.351 -0.208 1.00 0.00 O ATOM 0 H ASN A 46 2.855 -7.310 -1.132 1.00 0.00 H new ATOM 0 HA ASN A 46 5.506 -8.106 0.059 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.764 -7.344 -2.736 1.00 0.00 H new ATOM 0 HB3 ASN A 46 6.035 -6.345 -2.059 1.00 0.00 H new ATOM 0 HD21 ASN A 46 8.492 -8.890 -2.513 1.00 0.00 H new ATOM 0 HD22 ASN A 46 8.115 -7.173 -2.336 1.00 0.00 H new TER 642 ASN A 46