USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 327 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 13 CYS SG : rot -165:sc= -8.46! USER MOD Set 1.2: A 16 CYS SG : rot 158:sc= -6.92! USER MOD Set 1.3: A 20 CYS SG : rot -142:sc= -5.84! USER MOD Set 1.4: A 43 CYS SG : rot 142:sc= -7.01! USER MOD Set 2.1: A 8 CYS SG : rot 113:sc= -13.5! USER MOD Set 2.2: A 41 CYS SG : rot 63:sc= -10.1! USER MOD Single : A 1 ILE N :NH3+ 147:sc= -0.158 (180deg=-1.26!) USER MOD Single : A 3 SER OG : rot 10:sc= 0.775! USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 57:sc= 0.0826 USER MOD Single : A 9 THR OG1 : rot -72:sc= -1.74! USER MOD Single : A 10 TYR OH : rot 169:sc= 0.279 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -1.62 K(o=-1.6,f=-4.4!) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=-0.094) USER MOD Single : A 34 ASN : amide:sc= -5.39! C(o=-5.4!,f=-12!) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 52:sc= 1.22 USER MOD Single : A 38 HIS : no HE2:sc= -2.32! C(o=-2.3!,f=-4.9!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HE2:sc= -3.69! C(o=-3.7!,f=-6.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 3.855 8.325 -13.679 1.00 0.00 N ATOM 2 CA ILE A 1 4.141 7.200 -14.616 1.00 0.00 C ATOM 3 C ILE A 1 5.607 6.771 -14.496 1.00 0.00 C ATOM 4 O ILE A 1 6.465 7.554 -14.137 1.00 0.00 O ATOM 5 CB ILE A 1 3.846 7.760 -16.012 1.00 0.00 C ATOM 6 CG1 ILE A 1 4.130 6.686 -17.067 1.00 0.00 C ATOM 7 CG2 ILE A 1 4.729 8.983 -16.280 1.00 0.00 C ATOM 8 CD1 ILE A 1 3.033 5.621 -17.023 1.00 0.00 C ATOM 0 H1 ILE A 1 3.142 8.954 -14.100 1.00 0.00 H new ATOM 0 H2 ILE A 1 3.495 7.945 -12.780 1.00 0.00 H new ATOM 0 H3 ILE A 1 4.729 8.861 -13.503 1.00 0.00 H new ATOM 0 HA ILE A 1 3.539 6.317 -14.401 1.00 0.00 H new ATOM 0 HB ILE A 1 2.798 8.055 -16.064 1.00 0.00 H new ATOM 0 HG12 ILE A 1 4.173 7.138 -18.058 1.00 0.00 H new ATOM 0 HG13 ILE A 1 5.102 6.229 -16.883 1.00 0.00 H new ATOM 0 HG21 ILE A 1 4.514 9.376 -17.274 1.00 0.00 H new ATOM 0 HG22 ILE A 1 4.523 9.751 -15.534 1.00 0.00 H new ATOM 0 HG23 ILE A 1 5.778 8.694 -16.223 1.00 0.00 H new ATOM 0 HD11 ILE A 1 3.237 4.858 -17.774 1.00 0.00 H new ATOM 0 HD12 ILE A 1 3.012 5.161 -16.035 1.00 0.00 H new ATOM 0 HD13 ILE A 1 2.068 6.084 -17.229 1.00 0.00 H new ATOM 22 N GLY A 2 5.898 5.533 -14.793 1.00 0.00 N ATOM 23 CA GLY A 2 7.306 5.052 -14.696 1.00 0.00 C ATOM 24 C GLY A 2 7.446 4.115 -13.497 1.00 0.00 C ATOM 25 O GLY A 2 7.061 2.963 -13.549 1.00 0.00 O ATOM 0 H GLY A 2 5.221 4.834 -15.099 1.00 0.00 H new ATOM 0 HA2 GLY A 2 7.587 4.532 -15.612 1.00 0.00 H new ATOM 0 HA3 GLY A 2 7.984 5.899 -14.590 1.00 0.00 H new ATOM 29 N SER A 3 7.995 4.600 -12.415 1.00 0.00 N ATOM 30 CA SER A 3 8.162 3.738 -11.208 1.00 0.00 C ATOM 31 C SER A 3 6.852 3.667 -10.419 1.00 0.00 C ATOM 32 O SER A 3 6.296 4.675 -10.028 1.00 0.00 O ATOM 33 CB SER A 3 9.251 4.419 -10.382 1.00 0.00 C ATOM 34 OG SER A 3 8.748 5.641 -9.858 1.00 0.00 O ATOM 0 H SER A 3 8.335 5.556 -12.315 1.00 0.00 H new ATOM 0 HA SER A 3 8.429 2.714 -11.468 1.00 0.00 H new ATOM 0 HB2 SER A 3 9.570 3.766 -9.570 1.00 0.00 H new ATOM 0 HB3 SER A 3 10.128 4.609 -11.001 1.00 0.00 H new ATOM 0 HG SER A 3 7.782 5.691 -10.015 1.00 0.00 H new ATOM 40 N THR A 4 6.357 2.482 -10.185 1.00 0.00 N ATOM 41 CA THR A 4 5.082 2.337 -9.421 1.00 0.00 C ATOM 42 C THR A 4 5.243 2.898 -8.004 1.00 0.00 C ATOM 43 O THR A 4 6.339 3.171 -7.554 1.00 0.00 O ATOM 44 CB THR A 4 4.821 0.833 -9.380 1.00 0.00 C ATOM 45 OG1 THR A 4 4.532 0.369 -10.692 1.00 0.00 O ATOM 46 CG2 THR A 4 3.638 0.527 -8.456 1.00 0.00 C ATOM 0 H THR A 4 6.780 1.606 -10.490 1.00 0.00 H new ATOM 0 HA THR A 4 4.258 2.883 -9.881 1.00 0.00 H new ATOM 0 HB THR A 4 5.708 0.327 -8.998 1.00 0.00 H new ATOM 0 HG1 THR A 4 4.366 -0.597 -10.668 1.00 0.00 H new ATOM 0 HG21 THR A 4 3.461 -0.548 -8.435 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.863 0.878 -7.449 1.00 0.00 H new ATOM 0 HG23 THR A 4 2.747 1.034 -8.826 1.00 0.00 H new ATOM 54 N ALA A 5 4.154 3.066 -7.298 1.00 0.00 N ATOM 55 CA ALA A 5 4.233 3.602 -5.904 1.00 0.00 C ATOM 56 C ALA A 5 5.239 2.797 -5.081 1.00 0.00 C ATOM 57 O ALA A 5 5.765 1.809 -5.552 1.00 0.00 O ATOM 58 CB ALA A 5 2.821 3.433 -5.338 1.00 0.00 C ATOM 0 H ALA A 5 3.212 2.855 -7.627 1.00 0.00 H new ATOM 0 HA ALA A 5 4.564 4.640 -5.879 1.00 0.00 H new ATOM 0 HB1 ALA A 5 2.793 3.804 -4.313 1.00 0.00 H new ATOM 0 HB2 ALA A 5 2.115 3.997 -5.947 1.00 0.00 H new ATOM 0 HB3 ALA A 5 2.548 2.378 -5.349 1.00 0.00 H new ATOM 64 N PRO A 6 5.466 3.234 -3.867 1.00 0.00 N ATOM 65 CA PRO A 6 6.405 2.514 -2.979 1.00 0.00 C ATOM 66 C PRO A 6 5.784 1.171 -2.623 1.00 0.00 C ATOM 67 O PRO A 6 5.358 0.939 -1.508 1.00 0.00 O ATOM 68 CB PRO A 6 6.528 3.426 -1.760 1.00 0.00 C ATOM 69 CG PRO A 6 5.269 4.232 -1.763 1.00 0.00 C ATOM 70 CD PRO A 6 4.880 4.411 -3.208 1.00 0.00 C ATOM 0 HA PRO A 6 7.382 2.310 -3.417 1.00 0.00 H new ATOM 0 HB2 PRO A 6 6.626 2.848 -0.841 1.00 0.00 H new ATOM 0 HB3 PRO A 6 7.408 4.065 -1.830 1.00 0.00 H new ATOM 0 HG2 PRO A 6 4.481 3.722 -1.209 1.00 0.00 H new ATOM 0 HG3 PRO A 6 5.425 5.197 -1.281 1.00 0.00 H new ATOM 0 HD2 PRO A 6 3.798 4.443 -3.332 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.276 5.340 -3.619 1.00 0.00 H new ATOM 78 N THR A 7 5.704 0.301 -3.591 1.00 0.00 N ATOM 79 CA THR A 7 5.082 -1.033 -3.380 1.00 0.00 C ATOM 80 C THR A 7 5.493 -1.641 -2.045 1.00 0.00 C ATOM 81 O THR A 7 6.653 -1.673 -1.684 1.00 0.00 O ATOM 82 CB THR A 7 5.582 -1.900 -4.532 1.00 0.00 C ATOM 83 OG1 THR A 7 6.794 -1.367 -5.051 1.00 0.00 O ATOM 84 CG2 THR A 7 4.519 -1.922 -5.624 1.00 0.00 C ATOM 0 H THR A 7 6.051 0.463 -4.537 1.00 0.00 H new ATOM 0 HA THR A 7 3.995 -0.958 -3.358 1.00 0.00 H new ATOM 0 HB THR A 7 5.771 -2.913 -4.176 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.458 -1.304 -4.333 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.863 -2.538 -6.454 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.594 -2.337 -5.223 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.338 -0.907 -5.977 1.00 0.00 H new ATOM 92 N CYS A 8 4.532 -2.130 -1.321 1.00 0.00 N ATOM 93 CA CYS A 8 4.807 -2.764 -0.001 1.00 0.00 C ATOM 94 C CYS A 8 5.960 -3.759 -0.115 1.00 0.00 C ATOM 95 O CYS A 8 6.664 -4.011 0.838 1.00 0.00 O ATOM 96 CB CYS A 8 3.515 -3.515 0.344 1.00 0.00 C ATOM 97 SG CYS A 8 3.025 -4.541 -1.066 1.00 0.00 S ATOM 0 H CYS A 8 3.548 -2.118 -1.590 1.00 0.00 H new ATOM 0 HA CYS A 8 5.086 -2.029 0.754 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.667 -4.137 1.226 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.723 -2.807 0.586 1.00 0.00 H new ATOM 0 HG CYS A 8 3.130 -5.797 -0.746 1.00 0.00 H new ATOM 102 N THR A 9 6.103 -4.340 -1.284 1.00 0.00 N ATOM 103 CA THR A 9 7.146 -5.379 -1.581 1.00 0.00 C ATOM 104 C THR A 9 6.507 -6.747 -1.360 1.00 0.00 C ATOM 105 O THR A 9 6.087 -7.075 -0.273 1.00 0.00 O ATOM 106 CB THR A 9 8.361 -5.166 -0.656 1.00 0.00 C ATOM 107 OG1 THR A 9 8.031 -5.538 0.673 1.00 0.00 O ATOM 108 CG2 THR A 9 8.804 -3.697 -0.701 1.00 0.00 C ATOM 0 H THR A 9 5.508 -4.124 -2.084 1.00 0.00 H new ATOM 0 HA THR A 9 7.501 -5.306 -2.609 1.00 0.00 H new ATOM 0 HB THR A 9 9.184 -5.792 -1.001 1.00 0.00 H new ATOM 0 HG1 THR A 9 7.421 -4.874 1.057 1.00 0.00 H new ATOM 0 HG21 THR A 9 9.663 -3.556 -0.045 1.00 0.00 H new ATOM 0 HG22 THR A 9 9.080 -3.431 -1.722 1.00 0.00 H new ATOM 0 HG23 THR A 9 7.985 -3.060 -0.369 1.00 0.00 H new ATOM 116 N TYR A 10 6.389 -7.521 -2.405 1.00 0.00 N ATOM 117 CA TYR A 10 5.732 -8.864 -2.311 1.00 0.00 C ATOM 118 C TYR A 10 6.030 -9.574 -0.978 1.00 0.00 C ATOM 119 O TYR A 10 5.228 -10.351 -0.496 1.00 0.00 O ATOM 120 CB TYR A 10 6.315 -9.661 -3.480 1.00 0.00 C ATOM 121 CG TYR A 10 5.586 -10.977 -3.614 1.00 0.00 C ATOM 122 CD1 TYR A 10 5.805 -12.000 -2.683 1.00 0.00 C ATOM 123 CD2 TYR A 10 4.693 -11.177 -4.674 1.00 0.00 C ATOM 124 CE1 TYR A 10 5.131 -13.220 -2.810 1.00 0.00 C ATOM 125 CE2 TYR A 10 4.019 -12.398 -4.801 1.00 0.00 C ATOM 126 CZ TYR A 10 4.238 -13.419 -3.869 1.00 0.00 C ATOM 127 OH TYR A 10 3.573 -14.622 -3.995 1.00 0.00 O ATOM 0 H TYR A 10 6.725 -7.278 -3.337 1.00 0.00 H new ATOM 0 HA TYR A 10 4.647 -8.772 -2.353 1.00 0.00 H new ATOM 0 HB2 TYR A 10 6.225 -9.089 -4.403 1.00 0.00 H new ATOM 0 HB3 TYR A 10 7.378 -9.838 -3.317 1.00 0.00 H new ATOM 0 HD1 TYR A 10 6.495 -11.847 -1.866 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.524 -10.390 -5.394 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.300 -14.008 -2.091 1.00 0.00 H new ATOM 0 HE2 TYR A 10 3.330 -12.552 -5.618 1.00 0.00 H new ATOM 0 HH TYR A 10 2.872 -14.539 -4.674 1.00 0.00 H new ATOM 137 N ASN A 11 7.162 -9.314 -0.375 1.00 0.00 N ATOM 138 CA ASN A 11 7.487 -9.978 0.916 1.00 0.00 C ATOM 139 C ASN A 11 6.403 -9.664 1.939 1.00 0.00 C ATOM 140 O ASN A 11 6.222 -10.382 2.904 1.00 0.00 O ATOM 141 CB ASN A 11 8.828 -9.383 1.351 1.00 0.00 C ATOM 142 CG ASN A 11 9.938 -9.901 0.435 1.00 0.00 C ATOM 143 OD1 ASN A 11 10.177 -9.349 -0.620 1.00 0.00 O ATOM 144 ND2 ASN A 11 10.628 -10.947 0.795 1.00 0.00 N ATOM 0 H ASN A 11 7.873 -8.671 -0.723 1.00 0.00 H new ATOM 0 HA ASN A 11 7.543 -11.063 0.824 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.786 -8.295 1.309 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.040 -9.654 2.385 1.00 0.00 H new ATOM 0 HD21 ASN A 11 11.369 -11.302 0.190 1.00 0.00 H new ATOM 0 HD22 ASN A 11 10.427 -11.410 1.681 1.00 0.00 H new ATOM 151 N GLU A 12 5.673 -8.601 1.735 1.00 0.00 N ATOM 152 CA GLU A 12 4.600 -8.263 2.697 1.00 0.00 C ATOM 153 C GLU A 12 3.481 -9.300 2.579 1.00 0.00 C ATOM 154 O GLU A 12 2.989 -9.819 3.561 1.00 0.00 O ATOM 155 CB GLU A 12 4.091 -6.869 2.301 1.00 0.00 C ATOM 156 CG GLU A 12 5.242 -5.851 2.212 1.00 0.00 C ATOM 157 CD GLU A 12 6.407 -6.266 3.121 1.00 0.00 C ATOM 158 OE1 GLU A 12 6.340 -5.976 4.305 1.00 0.00 O ATOM 159 OE2 GLU A 12 7.343 -6.866 2.619 1.00 0.00 O ATOM 0 H GLU A 12 5.776 -7.960 0.948 1.00 0.00 H new ATOM 0 HA GLU A 12 4.954 -8.265 3.728 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.580 -6.927 1.340 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.358 -6.527 3.032 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.588 -5.775 1.181 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.883 -4.863 2.501 1.00 0.00 H new ATOM 166 N CYS A 13 3.088 -9.608 1.369 1.00 0.00 N ATOM 167 CA CYS A 13 2.014 -10.615 1.149 1.00 0.00 C ATOM 168 C CYS A 13 2.565 -12.042 1.306 1.00 0.00 C ATOM 169 O CYS A 13 1.868 -13.010 1.067 1.00 0.00 O ATOM 170 CB CYS A 13 1.572 -10.372 -0.294 1.00 0.00 C ATOM 171 SG CYS A 13 0.208 -11.479 -0.711 1.00 0.00 S ATOM 0 H CYS A 13 3.472 -9.199 0.517 1.00 0.00 H new ATOM 0 HA CYS A 13 1.198 -10.519 1.865 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.262 -9.335 -0.419 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.408 -10.539 -0.973 1.00 0.00 H new ATOM 0 HG CYS A 13 0.048 -11.503 -2.001 1.00 0.00 H new ATOM 176 N ARG A 14 3.810 -12.184 1.697 1.00 0.00 N ATOM 177 CA ARG A 14 4.406 -13.549 1.860 1.00 0.00 C ATOM 178 C ARG A 14 3.439 -14.483 2.598 1.00 0.00 C ATOM 179 O ARG A 14 3.294 -14.420 3.804 1.00 0.00 O ATOM 180 CB ARG A 14 5.673 -13.329 2.689 1.00 0.00 C ATOM 181 CG ARG A 14 6.519 -14.604 2.686 1.00 0.00 C ATOM 182 CD ARG A 14 7.865 -14.333 2.004 1.00 0.00 C ATOM 183 NE ARG A 14 8.892 -14.758 2.995 1.00 0.00 N ATOM 184 CZ ARG A 14 9.939 -14.009 3.211 1.00 0.00 C ATOM 185 NH1 ARG A 14 9.831 -12.928 3.935 1.00 0.00 N ATOM 186 NH2 ARG A 14 11.095 -14.340 2.703 1.00 0.00 N ATOM 0 H ARG A 14 4.440 -11.411 1.911 1.00 0.00 H new ATOM 0 HA ARG A 14 4.616 -14.018 0.899 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.248 -12.499 2.279 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.408 -13.059 3.711 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.681 -14.946 3.708 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.990 -15.401 2.163 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.957 -14.895 1.075 1.00 0.00 H new ATOM 0 HD3 ARG A 14 7.974 -13.278 1.751 1.00 0.00 H new ATOM 0 HE ARG A 14 8.777 -15.634 3.505 1.00 0.00 H new ATOM 0 HH11 ARG A 14 8.928 -12.668 4.332 1.00 0.00 H new ATOM 0 HH12 ARG A 14 10.650 -12.343 4.103 1.00 0.00 H new ATOM 0 HH21 ARG A 14 11.180 -15.184 2.137 1.00 0.00 H new ATOM 0 HH22 ARG A 14 11.913 -13.754 2.872 1.00 0.00 H new ATOM 200 N GLY A 15 2.778 -15.347 1.877 1.00 0.00 N ATOM 201 CA GLY A 15 1.819 -16.289 2.520 1.00 0.00 C ATOM 202 C GLY A 15 1.059 -17.053 1.435 1.00 0.00 C ATOM 203 O GLY A 15 1.157 -18.261 1.329 1.00 0.00 O ATOM 0 H GLY A 15 2.862 -15.441 0.865 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.353 -16.986 3.166 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.121 -15.740 3.152 1.00 0.00 H new ATOM 207 N CYS A 16 0.305 -16.358 0.625 1.00 0.00 N ATOM 208 CA CYS A 16 -0.460 -17.036 -0.456 1.00 0.00 C ATOM 209 C CYS A 16 0.499 -17.536 -1.544 1.00 0.00 C ATOM 210 O CYS A 16 1.658 -17.799 -1.287 1.00 0.00 O ATOM 211 CB CYS A 16 -1.398 -15.955 -1.002 1.00 0.00 C ATOM 212 SG CYS A 16 -0.430 -14.600 -1.720 1.00 0.00 S ATOM 0 H CYS A 16 0.187 -15.346 0.668 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.010 -17.908 -0.102 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.058 -16.382 -1.757 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.033 -15.575 -0.202 1.00 0.00 H new ATOM 0 HG CYS A 16 -1.162 -13.949 -2.575 1.00 0.00 H new ATOM 217 N ARG A 17 0.027 -17.666 -2.756 1.00 0.00 N ATOM 218 CA ARG A 17 0.913 -18.146 -3.856 1.00 0.00 C ATOM 219 C ARG A 17 0.465 -17.553 -5.195 1.00 0.00 C ATOM 220 O ARG A 17 0.364 -18.247 -6.188 1.00 0.00 O ATOM 221 CB ARG A 17 0.758 -19.669 -3.862 1.00 0.00 C ATOM 222 CG ARG A 17 -0.716 -20.041 -4.050 1.00 0.00 C ATOM 223 CD ARG A 17 -1.326 -20.422 -2.699 1.00 0.00 C ATOM 224 NE ARG A 17 -1.309 -21.911 -2.675 1.00 0.00 N ATOM 225 CZ ARG A 17 -0.185 -22.547 -2.497 1.00 0.00 C ATOM 226 NH1 ARG A 17 0.411 -22.507 -1.335 1.00 0.00 N ATOM 227 NH2 ARG A 17 0.344 -23.225 -3.479 1.00 0.00 N ATOM 0 H ARG A 17 -0.933 -17.461 -3.031 1.00 0.00 H new ATOM 0 HA ARG A 17 1.950 -17.846 -3.708 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.357 -20.101 -4.664 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.131 -20.085 -2.926 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -1.261 -19.202 -4.483 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.805 -20.873 -4.748 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.747 -20.007 -1.874 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.341 -20.037 -2.602 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.177 -22.433 -2.798 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.003 -21.978 -0.567 1.00 0.00 H new ATOM 0 HH12 ARG A 17 1.290 -23.005 -1.196 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -0.122 -23.257 -4.386 1.00 0.00 H new ATOM 0 HH22 ARG A 17 1.223 -23.723 -3.340 1.00 0.00 H new ATOM 241 N TYR A 18 0.197 -16.274 -5.229 1.00 0.00 N ATOM 242 CA TYR A 18 -0.244 -15.635 -6.503 1.00 0.00 C ATOM 243 C TYR A 18 0.384 -14.244 -6.644 1.00 0.00 C ATOM 244 O TYR A 18 1.456 -13.984 -6.133 1.00 0.00 O ATOM 245 CB TYR A 18 -1.765 -15.537 -6.389 1.00 0.00 C ATOM 246 CG TYR A 18 -2.355 -16.922 -6.317 1.00 0.00 C ATOM 247 CD1 TYR A 18 -2.098 -17.843 -7.337 1.00 0.00 C ATOM 248 CD2 TYR A 18 -3.162 -17.282 -5.232 1.00 0.00 C ATOM 249 CE1 TYR A 18 -2.647 -19.128 -7.273 1.00 0.00 C ATOM 250 CE2 TYR A 18 -3.711 -18.567 -5.168 1.00 0.00 C ATOM 251 CZ TYR A 18 -3.455 -19.490 -6.188 1.00 0.00 C ATOM 252 OH TYR A 18 -3.997 -20.758 -6.125 1.00 0.00 O ATOM 0 H TYR A 18 0.265 -15.645 -4.429 1.00 0.00 H new ATOM 0 HA TYR A 18 0.060 -16.205 -7.381 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.038 -14.968 -5.500 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.171 -15.002 -7.247 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.476 -17.562 -8.174 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.361 -16.569 -4.445 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.448 -19.840 -8.060 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.333 -18.847 -4.331 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.531 -20.845 -5.308 1.00 0.00 H new ATOM 262 N LYS A 19 -0.272 -13.350 -7.338 1.00 0.00 N ATOM 263 CA LYS A 19 0.289 -11.979 -7.519 1.00 0.00 C ATOM 264 C LYS A 19 0.005 -11.123 -6.281 1.00 0.00 C ATOM 265 O LYS A 19 -1.047 -11.218 -5.680 1.00 0.00 O ATOM 266 CB LYS A 19 -0.438 -11.415 -8.742 1.00 0.00 C ATOM 267 CG LYS A 19 -0.252 -12.357 -9.938 1.00 0.00 C ATOM 268 CD LYS A 19 0.950 -11.901 -10.770 1.00 0.00 C ATOM 269 CE LYS A 19 2.000 -13.014 -10.808 1.00 0.00 C ATOM 270 NZ LYS A 19 3.111 -12.466 -11.636 1.00 0.00 N ATOM 0 H LYS A 19 -1.173 -13.511 -7.788 1.00 0.00 H new ATOM 0 HA LYS A 19 1.370 -11.988 -7.655 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.499 -11.296 -8.523 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.049 -10.426 -8.983 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.099 -13.378 -9.589 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.152 -12.362 -10.553 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.631 -11.653 -11.782 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.380 -10.996 -10.341 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.343 -13.268 -9.805 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.594 -13.926 -11.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.871 -13.172 -11.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.756 -12.240 -12.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.482 -11.603 -11.191 1.00 0.00 H new ATOM 284 N CYS A 20 0.934 -10.286 -5.895 1.00 0.00 N ATOM 285 CA CYS A 20 0.710 -9.426 -4.696 1.00 0.00 C ATOM 286 C CYS A 20 1.133 -7.982 -4.987 1.00 0.00 C ATOM 287 O CYS A 20 2.096 -7.735 -5.685 1.00 0.00 O ATOM 288 CB CYS A 20 1.584 -10.032 -3.598 1.00 0.00 C ATOM 289 SG CYS A 20 0.982 -11.689 -3.191 1.00 0.00 S ATOM 0 H CYS A 20 1.835 -10.162 -6.357 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.340 -9.394 -4.407 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.621 -10.082 -3.930 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.564 -9.398 -2.711 1.00 0.00 H new ATOM 0 HG CYS A 20 1.084 -11.885 -1.910 1.00 0.00 H new ATOM 294 N ARG A 21 0.417 -7.030 -4.451 1.00 0.00 N ATOM 295 CA ARG A 21 0.765 -5.597 -4.684 1.00 0.00 C ATOM 296 C ARG A 21 0.017 -4.722 -3.682 1.00 0.00 C ATOM 297 O ARG A 21 -1.085 -5.032 -3.271 1.00 0.00 O ATOM 298 CB ARG A 21 0.304 -5.297 -6.109 1.00 0.00 C ATOM 299 CG ARG A 21 1.456 -4.674 -6.901 1.00 0.00 C ATOM 300 CD ARG A 21 2.247 -5.774 -7.610 1.00 0.00 C ATOM 301 NE ARG A 21 2.433 -5.279 -9.002 1.00 0.00 N ATOM 302 CZ ARG A 21 3.632 -5.016 -9.447 1.00 0.00 C ATOM 303 NH1 ARG A 21 4.334 -4.061 -8.901 1.00 0.00 N ATOM 304 NH2 ARG A 21 4.126 -5.707 -10.437 1.00 0.00 N ATOM 0 H ARG A 21 -0.399 -7.184 -3.858 1.00 0.00 H new ATOM 0 HA ARG A 21 1.830 -5.400 -4.559 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.030 -6.214 -6.594 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.548 -4.617 -6.091 1.00 0.00 H new ATOM 0 HG2 ARG A 21 1.067 -3.964 -7.631 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.110 -4.116 -6.232 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.206 -5.948 -7.122 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.706 -6.720 -7.597 1.00 0.00 H new ATOM 0 HE ARG A 21 1.624 -5.145 -9.608 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.946 -3.521 -8.128 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.271 -3.855 -9.248 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.576 -6.453 -10.863 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.063 -5.502 -10.785 1.00 0.00 H new ATOM 318 N ALA A 22 0.611 -3.638 -3.280 1.00 0.00 N ATOM 319 CA ALA A 22 -0.056 -2.744 -2.298 1.00 0.00 C ATOM 320 C ALA A 22 -0.889 -1.686 -3.023 1.00 0.00 C ATOM 321 O ALA A 22 -0.391 -0.952 -3.854 1.00 0.00 O ATOM 322 CB ALA A 22 1.093 -2.101 -1.530 1.00 0.00 C ATOM 0 H ALA A 22 1.533 -3.331 -3.590 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.742 -3.278 -1.640 1.00 0.00 H new ATOM 0 HB1 ALA A 22 0.693 -1.421 -0.779 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.682 -2.876 -1.040 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.727 -1.546 -2.221 1.00 0.00 H new ATOM 328 N GLU A 23 -2.156 -1.607 -2.717 1.00 0.00 N ATOM 329 CA GLU A 23 -3.025 -0.600 -3.393 1.00 0.00 C ATOM 330 C GLU A 23 -3.450 0.488 -2.403 1.00 0.00 C ATOM 331 O GLU A 23 -3.743 0.217 -1.255 1.00 0.00 O ATOM 332 CB GLU A 23 -4.243 -1.389 -3.879 1.00 0.00 C ATOM 333 CG GLU A 23 -4.506 -1.073 -5.353 1.00 0.00 C ATOM 334 CD GLU A 23 -5.384 0.174 -5.461 1.00 0.00 C ATOM 335 OE1 GLU A 23 -5.024 1.182 -4.872 1.00 0.00 O ATOM 336 OE2 GLU A 23 -6.402 0.104 -6.130 1.00 0.00 O ATOM 0 H GLU A 23 -2.627 -2.195 -2.029 1.00 0.00 H new ATOM 0 HA GLU A 23 -2.511 -0.097 -4.212 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.071 -2.458 -3.751 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.117 -1.133 -3.280 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.563 -0.912 -5.875 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -4.997 -1.919 -5.835 1.00 0.00 H new ATOM 343 N GLN A 24 -3.486 1.717 -2.844 1.00 0.00 N ATOM 344 CA GLN A 24 -3.893 2.827 -1.938 1.00 0.00 C ATOM 345 C GLN A 24 -5.380 2.709 -1.598 1.00 0.00 C ATOM 346 O GLN A 24 -6.201 2.439 -2.452 1.00 0.00 O ATOM 347 CB GLN A 24 -3.628 4.108 -2.733 1.00 0.00 C ATOM 348 CG GLN A 24 -3.938 5.328 -1.861 1.00 0.00 C ATOM 349 CD GLN A 24 -5.328 5.865 -2.209 1.00 0.00 C ATOM 350 OE1 GLN A 24 -6.186 5.126 -2.647 1.00 0.00 O ATOM 351 NE2 GLN A 24 -5.587 7.132 -2.031 1.00 0.00 N ATOM 0 H GLN A 24 -3.250 1.999 -3.795 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.346 2.812 -0.995 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -2.588 4.137 -3.060 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -4.245 4.124 -3.631 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.896 5.055 -0.807 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -3.187 6.102 -2.020 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.866 7.753 -1.663 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -6.510 7.501 -2.260 1.00 0.00 H new ATOM 360 N VAL A 25 -5.734 2.909 -0.357 1.00 0.00 N ATOM 361 CA VAL A 25 -7.170 2.807 0.035 1.00 0.00 C ATOM 362 C VAL A 25 -7.618 4.088 0.746 1.00 0.00 C ATOM 363 O VAL A 25 -6.819 4.769 1.357 1.00 0.00 O ATOM 364 CB VAL A 25 -7.270 1.606 0.988 1.00 0.00 C ATOM 365 CG1 VAL A 25 -7.780 0.388 0.217 1.00 0.00 C ATOM 366 CG2 VAL A 25 -5.901 1.283 1.599 1.00 0.00 C ATOM 0 H VAL A 25 -5.092 3.138 0.402 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.812 2.677 -0.836 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.962 1.856 1.793 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.852 -0.465 0.891 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -8.764 0.606 -0.198 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -7.088 0.154 -0.592 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -5.995 0.430 2.271 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.195 1.043 0.804 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.539 2.146 2.158 1.00 0.00 H new ATOM 376 N PRO A 26 -8.893 4.377 0.642 1.00 0.00 N ATOM 377 CA PRO A 26 -9.449 5.590 1.287 1.00 0.00 C ATOM 378 C PRO A 26 -9.539 5.396 2.802 1.00 0.00 C ATOM 379 O PRO A 26 -10.240 4.529 3.285 1.00 0.00 O ATOM 380 CB PRO A 26 -10.840 5.719 0.672 1.00 0.00 C ATOM 381 CG PRO A 26 -11.206 4.333 0.245 1.00 0.00 C ATOM 382 CD PRO A 26 -9.922 3.612 -0.075 1.00 0.00 C ATOM 0 HA PRO A 26 -8.836 6.477 1.130 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -11.556 6.111 1.394 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -10.835 6.404 -0.176 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -11.750 3.817 1.037 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -11.860 4.359 -0.626 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -9.953 2.575 0.259 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -9.731 3.595 -1.148 1.00 0.00 H new ATOM 390 N VAL A 27 -8.835 6.198 3.553 1.00 0.00 N ATOM 391 CA VAL A 27 -8.876 6.064 5.039 1.00 0.00 C ATOM 392 C VAL A 27 -8.748 7.443 5.697 1.00 0.00 C ATOM 393 O VAL A 27 -8.420 7.555 6.862 1.00 0.00 O ATOM 394 CB VAL A 27 -7.672 5.190 5.389 1.00 0.00 C ATOM 395 CG1 VAL A 27 -7.642 4.940 6.898 1.00 0.00 C ATOM 396 CG2 VAL A 27 -7.780 3.850 4.657 1.00 0.00 C ATOM 0 H VAL A 27 -8.232 6.942 3.202 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.812 5.629 5.390 1.00 0.00 H new ATOM 0 HB VAL A 27 -6.758 5.699 5.085 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.783 4.317 7.147 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.564 5.892 7.423 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -8.558 4.433 7.201 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -6.921 3.228 4.908 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.696 3.343 4.960 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.801 4.024 3.581 1.00 0.00 H new ATOM 406 N GLU A 28 -9.005 8.491 4.959 1.00 0.00 N ATOM 407 CA GLU A 28 -8.899 9.860 5.537 1.00 0.00 C ATOM 408 C GLU A 28 -9.439 10.897 4.547 1.00 0.00 C ATOM 409 O GLU A 28 -9.419 10.693 3.349 1.00 0.00 O ATOM 410 CB GLU A 28 -7.405 10.083 5.783 1.00 0.00 C ATOM 411 CG GLU A 28 -6.628 9.874 4.479 1.00 0.00 C ATOM 412 CD GLU A 28 -6.021 8.469 4.464 1.00 0.00 C ATOM 413 OE1 GLU A 28 -5.148 8.214 5.277 1.00 0.00 O ATOM 414 OE2 GLU A 28 -6.440 7.674 3.640 1.00 0.00 O ATOM 0 H GLU A 28 -9.284 8.456 3.979 1.00 0.00 H new ATOM 0 HA GLU A 28 -9.479 9.961 6.454 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -7.236 11.091 6.160 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -7.046 9.393 6.546 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -7.291 10.004 3.624 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -5.841 10.622 4.389 1.00 0.00 H new ATOM 421 N GLY A 29 -9.920 12.007 5.039 1.00 0.00 N ATOM 422 CA GLY A 29 -10.459 13.057 4.131 1.00 0.00 C ATOM 423 C GLY A 29 -10.989 14.232 4.956 1.00 0.00 C ATOM 424 O GLY A 29 -11.984 14.842 4.615 1.00 0.00 O ATOM 0 H GLY A 29 -9.962 12.231 6.033 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.678 13.400 3.452 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -11.258 12.643 3.515 1.00 0.00 H new ATOM 428 N ASN A 30 -10.331 14.556 6.038 1.00 0.00 N ATOM 429 CA ASN A 30 -10.796 15.692 6.884 1.00 0.00 C ATOM 430 C ASN A 30 -10.663 17.009 6.119 1.00 0.00 C ATOM 431 O ASN A 30 -11.633 17.569 5.648 1.00 0.00 O ATOM 432 CB ASN A 30 -9.877 15.682 8.107 1.00 0.00 C ATOM 433 CG ASN A 30 -10.234 14.493 9.002 1.00 0.00 C ATOM 434 OD1 ASN A 30 -11.374 14.329 9.387 1.00 0.00 O ATOM 435 ND2 ASN A 30 -9.300 13.650 9.350 1.00 0.00 N ATOM 0 H ASN A 30 -9.492 14.082 6.372 1.00 0.00 H new ATOM 0 HA ASN A 30 -11.844 15.595 7.166 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -8.836 15.615 7.792 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -9.983 16.614 8.662 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -9.528 12.854 9.945 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -8.342 13.788 9.027 1.00 0.00 H new ATOM 442 N ASP A 31 -9.464 17.496 5.987 1.00 0.00 N ATOM 443 CA ASP A 31 -9.241 18.771 5.247 1.00 0.00 C ATOM 444 C ASP A 31 -7.736 19.018 5.061 1.00 0.00 C ATOM 445 O ASP A 31 -7.262 19.082 3.944 1.00 0.00 O ATOM 446 CB ASP A 31 -9.879 19.865 6.109 1.00 0.00 C ATOM 447 CG ASP A 31 -11.204 20.305 5.481 1.00 0.00 C ATOM 448 OD1 ASP A 31 -11.222 20.534 4.283 1.00 0.00 O ATOM 449 OD2 ASP A 31 -12.177 20.404 6.210 1.00 0.00 O ATOM 0 H ASP A 31 -8.620 17.063 6.362 1.00 0.00 H new ATOM 0 HA ASP A 31 -9.681 18.750 4.250 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -10.049 19.493 7.119 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.204 20.717 6.192 1.00 0.00 H new ATOM 454 N PRO A 32 -7.024 19.142 6.156 1.00 0.00 N ATOM 455 CA PRO A 32 -5.561 19.372 6.077 1.00 0.00 C ATOM 456 C PRO A 32 -4.858 18.075 5.671 1.00 0.00 C ATOM 457 O PRO A 32 -4.683 17.186 6.480 1.00 0.00 O ATOM 458 CB PRO A 32 -5.178 19.761 7.501 1.00 0.00 C ATOM 459 CG PRO A 32 -6.228 19.140 8.363 1.00 0.00 C ATOM 460 CD PRO A 32 -7.495 19.083 7.547 1.00 0.00 C ATOM 0 HA PRO A 32 -5.281 20.130 5.345 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -4.186 19.391 7.758 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -5.156 20.844 7.623 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -5.927 18.141 8.677 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -6.379 19.727 9.269 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -8.054 18.167 7.741 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -8.158 19.916 7.780 1.00 0.00 H new ATOM 468 N ILE A 33 -4.464 17.963 4.426 1.00 0.00 N ATOM 469 CA ILE A 33 -3.775 16.725 3.948 1.00 0.00 C ATOM 470 C ILE A 33 -4.390 15.475 4.590 1.00 0.00 C ATOM 471 O ILE A 33 -3.703 14.526 4.912 1.00 0.00 O ATOM 472 CB ILE A 33 -2.303 16.905 4.347 1.00 0.00 C ATOM 473 CG1 ILE A 33 -1.460 15.833 3.658 1.00 0.00 C ATOM 474 CG2 ILE A 33 -2.136 16.790 5.869 1.00 0.00 C ATOM 475 CD1 ILE A 33 0.025 16.102 3.914 1.00 0.00 C ATOM 0 H ILE A 33 -4.592 18.683 3.715 1.00 0.00 H new ATOM 0 HA ILE A 33 -3.879 16.585 2.872 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.973 17.896 4.036 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.731 14.846 4.034 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -1.660 15.832 2.587 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.086 16.920 6.131 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -2.731 17.561 6.360 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.473 15.807 6.199 1.00 0.00 H new ATOM 0 HD11 ILE A 33 0.624 15.336 3.421 1.00 0.00 H new ATOM 0 HD12 ILE A 33 0.291 17.082 3.517 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.219 16.080 4.986 1.00 0.00 H new ATOM 487 N ASN A 34 -5.687 15.484 4.773 1.00 0.00 N ATOM 488 CA ASN A 34 -6.399 14.318 5.401 1.00 0.00 C ATOM 489 C ASN A 34 -5.532 13.663 6.493 1.00 0.00 C ATOM 490 O ASN A 34 -5.484 14.134 7.613 1.00 0.00 O ATOM 491 CB ASN A 34 -6.715 13.335 4.256 1.00 0.00 C ATOM 492 CG ASN A 34 -5.555 13.266 3.256 1.00 0.00 C ATOM 493 OD1 ASN A 34 -4.714 12.393 3.343 1.00 0.00 O ATOM 494 ND2 ASN A 34 -5.475 14.155 2.304 1.00 0.00 N ATOM 0 H ASN A 34 -6.295 16.260 4.511 1.00 0.00 H new ATOM 0 HA ASN A 34 -7.316 14.635 5.899 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -6.906 12.343 4.666 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -7.624 13.649 3.743 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -4.707 14.117 1.634 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -6.180 14.888 2.230 1.00 0.00 H new ATOM 501 N SER A 35 -4.845 12.593 6.184 1.00 0.00 N ATOM 502 CA SER A 35 -3.987 11.934 7.211 1.00 0.00 C ATOM 503 C SER A 35 -2.813 11.227 6.531 1.00 0.00 C ATOM 504 O SER A 35 -1.668 11.599 6.705 1.00 0.00 O ATOM 505 CB SER A 35 -4.894 10.925 7.908 1.00 0.00 C ATOM 506 OG SER A 35 -4.910 11.196 9.304 1.00 0.00 O ATOM 0 H SER A 35 -4.842 12.149 5.266 1.00 0.00 H new ATOM 0 HA SER A 35 -3.566 12.648 7.919 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.904 10.985 7.502 1.00 0.00 H new ATOM 0 HB3 SER A 35 -4.537 9.911 7.726 1.00 0.00 H new ATOM 0 HG SER A 35 -5.493 10.551 9.756 1.00 0.00 H new ATOM 512 N ALA A 36 -3.087 10.213 5.754 1.00 0.00 N ATOM 513 CA ALA A 36 -1.991 9.481 5.054 1.00 0.00 C ATOM 514 C ALA A 36 -2.564 8.319 4.239 1.00 0.00 C ATOM 515 O ALA A 36 -2.858 7.264 4.765 1.00 0.00 O ATOM 516 CB ALA A 36 -1.079 8.957 6.166 1.00 0.00 C ATOM 0 H ALA A 36 -4.026 9.859 5.573 1.00 0.00 H new ATOM 0 HA ALA A 36 -1.452 10.123 4.357 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -0.248 8.406 5.726 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -0.692 9.796 6.745 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -1.646 8.295 6.820 1.00 0.00 H new ATOM 522 N TYR A 37 -2.723 8.507 2.955 1.00 0.00 N ATOM 523 CA TYR A 37 -3.275 7.414 2.101 1.00 0.00 C ATOM 524 C TYR A 37 -2.250 6.283 1.968 1.00 0.00 C ATOM 525 O TYR A 37 -1.606 6.133 0.948 1.00 0.00 O ATOM 526 CB TYR A 37 -3.538 8.064 0.742 1.00 0.00 C ATOM 527 CG TYR A 37 -4.724 8.992 0.849 1.00 0.00 C ATOM 528 CD1 TYR A 37 -6.007 8.467 1.037 1.00 0.00 C ATOM 529 CD2 TYR A 37 -4.539 10.377 0.761 1.00 0.00 C ATOM 530 CE1 TYR A 37 -7.108 9.328 1.137 1.00 0.00 C ATOM 531 CE2 TYR A 37 -5.638 11.237 0.861 1.00 0.00 C ATOM 532 CZ TYR A 37 -6.923 10.713 1.048 1.00 0.00 C ATOM 533 OH TYR A 37 -8.007 11.561 1.147 1.00 0.00 O ATOM 0 H TYR A 37 -2.495 9.370 2.461 1.00 0.00 H new ATOM 0 HA TYR A 37 -4.180 6.976 2.522 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.658 8.618 0.415 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -3.729 7.297 -0.009 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -6.149 7.399 1.105 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.548 10.781 0.616 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -8.099 8.923 1.283 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -5.495 12.305 0.794 1.00 0.00 H new ATOM 0 HH TYR A 37 -8.520 11.343 1.953 1.00 0.00 H new ATOM 543 N HIS A 38 -2.092 5.492 2.994 1.00 0.00 N ATOM 544 CA HIS A 38 -1.108 4.375 2.940 1.00 0.00 C ATOM 545 C HIS A 38 -1.508 3.350 1.880 1.00 0.00 C ATOM 546 O HIS A 38 -2.379 3.582 1.065 1.00 0.00 O ATOM 547 CB HIS A 38 -1.153 3.731 4.326 1.00 0.00 C ATOM 548 CG HIS A 38 -2.570 3.361 4.677 1.00 0.00 C ATOM 549 ND1 HIS A 38 -3.174 2.210 4.196 1.00 0.00 N ATOM 550 CD2 HIS A 38 -3.513 3.980 5.461 1.00 0.00 C ATOM 551 CE1 HIS A 38 -4.425 2.171 4.690 1.00 0.00 C ATOM 552 NE2 HIS A 38 -4.684 3.227 5.468 1.00 0.00 N ATOM 0 H HIS A 38 -2.605 5.572 3.872 1.00 0.00 H new ATOM 0 HA HIS A 38 -0.112 4.733 2.680 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -0.522 2.843 4.344 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -0.754 4.421 5.070 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -2.748 1.518 3.580 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -3.368 4.910 5.991 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -5.134 1.383 4.483 1.00 0.00 H new ATOM 560 N TYR A 39 -0.875 2.211 1.904 1.00 0.00 N ATOM 561 CA TYR A 39 -1.203 1.143 0.918 1.00 0.00 C ATOM 562 C TYR A 39 -1.285 -0.205 1.637 1.00 0.00 C ATOM 563 O TYR A 39 -0.724 -0.384 2.701 1.00 0.00 O ATOM 564 CB TYR A 39 -0.045 1.132 -0.084 1.00 0.00 C ATOM 565 CG TYR A 39 0.151 2.511 -0.672 1.00 0.00 C ATOM 566 CD1 TYR A 39 0.862 3.481 0.042 1.00 0.00 C ATOM 567 CD2 TYR A 39 -0.373 2.814 -1.934 1.00 0.00 C ATOM 568 CE1 TYR A 39 1.048 4.756 -0.504 1.00 0.00 C ATOM 569 CE2 TYR A 39 -0.187 4.088 -2.481 1.00 0.00 C ATOM 570 CZ TYR A 39 0.523 5.059 -1.766 1.00 0.00 C ATOM 571 OH TYR A 39 0.707 6.316 -2.306 1.00 0.00 O ATOM 0 H TYR A 39 -0.139 1.972 2.569 1.00 0.00 H new ATOM 0 HA TYR A 39 -2.158 1.321 0.424 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.870 0.806 0.411 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -0.250 0.415 -0.879 1.00 0.00 H new ATOM 0 HD1 TYR A 39 1.268 3.246 1.015 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -0.921 2.064 -2.485 1.00 0.00 H new ATOM 0 HE1 TYR A 39 1.596 5.506 0.048 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -0.591 4.322 -3.455 1.00 0.00 H new ATOM 0 HH TYR A 39 0.281 6.359 -3.187 1.00 0.00 H new ATOM 581 N ARG A 40 -1.971 -1.156 1.067 1.00 0.00 N ATOM 582 CA ARG A 40 -2.076 -2.493 1.723 1.00 0.00 C ATOM 583 C ARG A 40 -1.716 -3.593 0.724 1.00 0.00 C ATOM 584 O ARG A 40 -2.353 -3.748 -0.301 1.00 0.00 O ATOM 585 CB ARG A 40 -3.533 -2.636 2.186 1.00 0.00 C ATOM 586 CG ARG A 40 -4.447 -1.682 1.410 1.00 0.00 C ATOM 587 CD ARG A 40 -5.907 -2.069 1.651 1.00 0.00 C ATOM 588 NE ARG A 40 -6.257 -2.972 0.519 1.00 0.00 N ATOM 589 CZ ARG A 40 -7.474 -2.986 0.046 1.00 0.00 C ATOM 590 NH1 ARG A 40 -8.492 -2.930 0.861 1.00 0.00 N ATOM 591 NH2 ARG A 40 -7.673 -3.059 -1.242 1.00 0.00 N ATOM 0 H ARG A 40 -2.463 -1.068 0.178 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.391 -2.581 2.566 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.866 -3.664 2.041 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -3.602 -2.426 3.253 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.274 -0.654 1.730 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.218 -1.727 0.345 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.029 -2.572 2.610 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.551 -1.190 1.668 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.545 -3.580 0.113 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.337 -2.875 1.868 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -9.443 -2.941 0.491 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.878 -3.105 -1.879 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -8.624 -3.070 -1.611 1.00 0.00 H new ATOM 605 N CYS A 41 -0.693 -4.352 1.013 1.00 0.00 N ATOM 606 CA CYS A 41 -0.275 -5.440 0.083 1.00 0.00 C ATOM 607 C CYS A 41 -1.387 -6.483 -0.059 1.00 0.00 C ATOM 608 O CYS A 41 -1.638 -7.264 0.838 1.00 0.00 O ATOM 609 CB CYS A 41 0.971 -6.061 0.721 1.00 0.00 C ATOM 610 SG CYS A 41 2.014 -6.761 -0.579 1.00 0.00 S ATOM 0 H CYS A 41 -0.127 -4.265 1.857 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.071 -5.062 -0.919 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.523 -5.306 1.280 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.683 -6.837 1.431 1.00 0.00 H new ATOM 0 HG CYS A 41 2.410 -5.813 -1.375 1.00 0.00 H new ATOM 615 N VAL A 42 -2.055 -6.500 -1.183 1.00 0.00 N ATOM 616 CA VAL A 42 -3.149 -7.484 -1.396 1.00 0.00 C ATOM 617 C VAL A 42 -2.692 -8.572 -2.372 1.00 0.00 C ATOM 618 O VAL A 42 -1.777 -8.373 -3.146 1.00 0.00 O ATOM 619 CB VAL A 42 -4.294 -6.668 -1.992 1.00 0.00 C ATOM 620 CG1 VAL A 42 -4.776 -5.638 -0.970 1.00 0.00 C ATOM 621 CG2 VAL A 42 -3.819 -5.944 -3.258 1.00 0.00 C ATOM 0 H VAL A 42 -1.886 -5.869 -1.966 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.445 -7.989 -0.476 1.00 0.00 H new ATOM 0 HB VAL A 42 -5.113 -7.340 -2.249 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -5.593 -5.057 -1.397 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -5.125 -6.151 -0.074 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.954 -4.971 -0.710 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -4.642 -5.365 -3.676 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.995 -5.276 -3.007 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.482 -6.677 -3.991 1.00 0.00 H new ATOM 631 N CYS A 43 -3.314 -9.721 -2.338 1.00 0.00 N ATOM 632 CA CYS A 43 -2.907 -10.815 -3.258 1.00 0.00 C ATOM 633 C CYS A 43 -3.974 -11.052 -4.331 1.00 0.00 C ATOM 634 O CYS A 43 -5.120 -11.325 -4.032 1.00 0.00 O ATOM 635 CB CYS A 43 -2.759 -12.053 -2.371 1.00 0.00 C ATOM 636 SG CYS A 43 -2.061 -13.411 -3.342 1.00 0.00 S ATOM 0 H CYS A 43 -4.087 -9.946 -1.711 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.983 -10.574 -3.785 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.113 -11.830 -1.522 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.729 -12.342 -1.967 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.233 -14.090 -2.605 1.00 0.00 H new ATOM 641 N HIS A 44 -3.596 -10.964 -5.579 1.00 0.00 N ATOM 642 CA HIS A 44 -4.576 -11.199 -6.680 1.00 0.00 C ATOM 643 C HIS A 44 -4.279 -12.542 -7.348 1.00 0.00 C ATOM 644 O HIS A 44 -3.300 -13.193 -7.039 1.00 0.00 O ATOM 645 CB HIS A 44 -4.363 -10.056 -7.674 1.00 0.00 C ATOM 646 CG HIS A 44 -4.549 -8.734 -6.981 1.00 0.00 C ATOM 647 ND1 HIS A 44 -5.804 -8.211 -6.712 1.00 0.00 N ATOM 648 CD2 HIS A 44 -3.649 -7.816 -6.499 1.00 0.00 C ATOM 649 CE1 HIS A 44 -5.626 -7.027 -6.096 1.00 0.00 C ATOM 650 NE2 HIS A 44 -4.331 -6.739 -5.941 1.00 0.00 N ATOM 0 H HIS A 44 -2.649 -10.739 -5.884 1.00 0.00 H new ATOM 0 HA HIS A 44 -5.604 -11.226 -6.318 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.362 -10.115 -8.101 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -5.068 -10.145 -8.501 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -6.699 -8.644 -6.939 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -2.575 -7.915 -6.546 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -6.432 -6.388 -5.767 1.00 0.00 H new ATOM 658 N ARG A 45 -5.111 -12.960 -8.264 1.00 0.00 N ATOM 659 CA ARG A 45 -4.878 -14.263 -8.959 1.00 0.00 C ATOM 660 C ARG A 45 -4.663 -15.384 -7.936 1.00 0.00 C ATOM 661 O ARG A 45 -4.914 -15.148 -6.766 1.00 0.00 O ATOM 662 CB ARG A 45 -3.614 -14.049 -9.795 1.00 0.00 C ATOM 663 CG ARG A 45 -3.698 -14.893 -11.068 1.00 0.00 C ATOM 664 CD ARG A 45 -2.886 -14.225 -12.180 1.00 0.00 C ATOM 665 NE ARG A 45 -3.899 -13.594 -13.073 1.00 0.00 N ATOM 666 CZ ARG A 45 -4.555 -12.537 -12.675 1.00 0.00 C ATOM 667 NH1 ARG A 45 -3.967 -11.373 -12.652 1.00 0.00 N ATOM 668 NH2 ARG A 45 -5.800 -12.647 -12.299 1.00 0.00 N ATOM 669 OXT ARG A 45 -4.250 -16.458 -8.342 1.00 0.00 O ATOM 0 H ARG A 45 -5.945 -12.455 -8.563 1.00 0.00 H new ATOM 0 HA ARG A 45 -5.728 -14.557 -9.574 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -3.508 -12.995 -10.051 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -2.732 -14.327 -9.218 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -3.316 -15.896 -10.877 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -4.738 -15.001 -11.377 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -2.199 -13.482 -11.775 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -2.283 -14.954 -12.721 1.00 0.00 H new ATOM 0 HE ARG A 45 -4.080 -13.988 -13.996 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -2.994 -11.287 -12.945 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -4.480 -10.548 -12.341 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -6.259 -13.558 -12.316 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -6.314 -11.822 -11.988 1.00 0.00 H new TER 683 ARG A 45