USER MOD reduce.3.24.130724 H: found=0, std=0, add=463, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 461 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 NoAdj-H: A 30 HIS HD1 : A 30 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 37 SER OG : rot -120:sc= -0.673 USER MOD Set 1.2: A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -3.27! C(o=-3.3!,f=-3.8!) USER MOD Single : A 46 GLN : amide:sc= -6.63! C(o=-6.6!,f=-6!) USER MOD Single : A 47 HIS : no HD1:sc= -0.387 X(o=-0.39,f=-0.35) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot -37:sc= 1.07 USER MOD Single : A 67 SER OG : rot 12:sc= 0.456 USER MOD Single : A 70 SER OG : rot 180:sc= -0.143 USER MOD Single : A 71 SER OG : rot -25:sc= 0.837 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.097 4.356 9.139 1.00 0.00 N ATOM 2 CA GLY A 1 -16.101 3.680 8.340 1.00 0.00 C ATOM 3 C GLY A 1 -17.084 4.645 7.707 1.00 0.00 C ATOM 4 O GLY A 1 -17.089 4.827 6.490 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.449 3.653 9.550 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.559 5.013 8.538 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.561 4.887 9.903 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.609 3.102 7.558 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.644 2.972 8.967 1.00 0.00 H new ATOM 8 N SER A 2 -17.921 5.263 8.534 1.00 0.00 N ATOM 9 CA SER A 2 -18.917 6.210 8.048 1.00 0.00 C ATOM 10 C SER A 2 -18.289 7.577 7.794 1.00 0.00 C ATOM 11 O SER A 2 -18.326 8.092 6.676 1.00 0.00 O ATOM 12 CB SER A 2 -20.062 6.341 9.054 1.00 0.00 C ATOM 13 OG SER A 2 -20.954 7.376 8.680 1.00 0.00 O ATOM 0 H SER A 2 -17.929 5.125 9.545 1.00 0.00 H new ATOM 0 HA SER A 2 -19.313 5.831 7.106 1.00 0.00 H new ATOM 0 HB2 SER A 2 -20.603 5.397 9.119 1.00 0.00 H new ATOM 0 HB3 SER A 2 -19.658 6.546 10.045 1.00 0.00 H new ATOM 0 HG SER A 2 -21.677 7.438 9.338 1.00 0.00 H new ATOM 19 N SER A 3 -17.712 8.160 8.840 1.00 0.00 N ATOM 20 CA SER A 3 -17.079 9.468 8.733 1.00 0.00 C ATOM 21 C SER A 3 -16.293 9.587 7.431 1.00 0.00 C ATOM 22 O SER A 3 -16.353 10.608 6.748 1.00 0.00 O ATOM 23 CB SER A 3 -16.150 9.708 9.926 1.00 0.00 C ATOM 24 OG SER A 3 -16.889 10.043 11.088 1.00 0.00 O ATOM 0 H SER A 3 -17.670 7.746 9.771 1.00 0.00 H new ATOM 0 HA SER A 3 -17.864 10.225 8.734 1.00 0.00 H new ATOM 0 HB2 SER A 3 -15.556 8.814 10.114 1.00 0.00 H new ATOM 0 HB3 SER A 3 -15.451 10.511 9.691 1.00 0.00 H new ATOM 0 HG SER A 3 -16.273 10.190 11.836 1.00 0.00 H new ATOM 30 N GLY A 4 -15.556 8.533 7.093 1.00 0.00 N ATOM 31 CA GLY A 4 -14.768 8.538 5.874 1.00 0.00 C ATOM 32 C GLY A 4 -15.220 7.480 4.888 1.00 0.00 C ATOM 33 O GLY A 4 -16.400 7.405 4.545 1.00 0.00 O ATOM 0 H GLY A 4 -15.491 7.676 7.642 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.836 9.520 5.405 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.719 8.375 6.122 1.00 0.00 H new ATOM 37 N SER A 5 -14.280 6.661 4.429 1.00 0.00 N ATOM 38 CA SER A 5 -14.586 5.605 3.472 1.00 0.00 C ATOM 39 C SER A 5 -13.438 4.604 3.380 1.00 0.00 C ATOM 40 O SER A 5 -12.299 4.917 3.725 1.00 0.00 O ATOM 41 CB SER A 5 -14.867 6.204 2.092 1.00 0.00 C ATOM 42 OG SER A 5 -15.567 5.286 1.270 1.00 0.00 O ATOM 0 H SER A 5 -13.299 6.709 4.705 1.00 0.00 H new ATOM 0 HA SER A 5 -15.475 5.080 3.821 1.00 0.00 H new ATOM 0 HB2 SER A 5 -15.451 7.118 2.201 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.927 6.481 1.614 1.00 0.00 H new ATOM 0 HG SER A 5 -15.736 5.693 0.395 1.00 0.00 H new ATOM 48 N SER A 6 -13.747 3.399 2.911 1.00 0.00 N ATOM 49 CA SER A 6 -12.743 2.350 2.777 1.00 0.00 C ATOM 50 C SER A 6 -12.302 2.203 1.324 1.00 0.00 C ATOM 51 O SER A 6 -11.639 1.234 0.960 1.00 0.00 O ATOM 52 CB SER A 6 -13.294 1.019 3.292 1.00 0.00 C ATOM 53 OG SER A 6 -14.446 0.629 2.565 1.00 0.00 O ATOM 0 H SER A 6 -14.685 3.125 2.618 1.00 0.00 H new ATOM 0 HA SER A 6 -11.876 2.632 3.375 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.528 0.248 3.208 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.541 1.109 4.350 1.00 0.00 H new ATOM 0 HG SER A 6 -14.778 -0.225 2.912 1.00 0.00 H new ATOM 59 N GLY A 7 -12.676 3.175 0.497 1.00 0.00 N ATOM 60 CA GLY A 7 -12.311 3.136 -0.907 1.00 0.00 C ATOM 61 C GLY A 7 -10.880 2.685 -1.121 1.00 0.00 C ATOM 62 O GLY A 7 -10.062 2.734 -0.203 1.00 0.00 O ATOM 0 H GLY A 7 -13.225 3.989 0.775 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -12.984 2.461 -1.436 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.446 4.126 -1.342 1.00 0.00 H new ATOM 66 N CYS A 8 -10.577 2.243 -2.337 1.00 0.00 N ATOM 67 CA CYS A 8 -9.236 1.779 -2.670 1.00 0.00 C ATOM 68 C CYS A 8 -8.375 2.929 -3.186 1.00 0.00 C ATOM 69 O CYS A 8 -8.633 3.481 -4.255 1.00 0.00 O ATOM 70 CB CYS A 8 -9.304 0.668 -3.720 1.00 0.00 C ATOM 71 SG CYS A 8 -7.678 0.138 -4.349 1.00 0.00 S ATOM 0 H CYS A 8 -11.243 2.197 -3.108 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.779 1.385 -1.762 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -9.813 -0.194 -3.289 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -9.911 1.011 -4.558 1.00 0.00 H new ATOM 76 N GLY A 9 -7.350 3.284 -2.417 1.00 0.00 N ATOM 77 CA GLY A 9 -6.466 4.366 -2.812 1.00 0.00 C ATOM 78 C GLY A 9 -5.894 4.168 -4.202 1.00 0.00 C ATOM 79 O GLY A 9 -5.639 5.135 -4.919 1.00 0.00 O ATOM 0 H GLY A 9 -7.116 2.842 -1.528 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.012 5.309 -2.778 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.650 4.445 -2.094 1.00 0.00 H new ATOM 83 N GLY A 10 -5.688 2.911 -4.582 1.00 0.00 N ATOM 84 CA GLY A 10 -5.141 2.613 -5.893 1.00 0.00 C ATOM 85 C GLY A 10 -6.113 2.929 -7.013 1.00 0.00 C ATOM 86 O GLY A 10 -5.953 3.922 -7.723 1.00 0.00 O ATOM 0 H GLY A 10 -5.890 2.094 -4.006 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.225 3.185 -6.039 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.869 1.558 -5.939 1.00 0.00 H new ATOM 90 N CYS A 11 -7.125 2.082 -7.172 1.00 0.00 N ATOM 91 CA CYS A 11 -8.126 2.274 -8.214 1.00 0.00 C ATOM 92 C CYS A 11 -9.240 3.200 -7.735 1.00 0.00 C ATOM 93 O CYS A 11 -9.606 4.155 -8.419 1.00 0.00 O ATOM 94 CB CYS A 11 -8.715 0.927 -8.639 1.00 0.00 C ATOM 95 SG CYS A 11 -9.353 -0.074 -7.258 1.00 0.00 S ATOM 0 H CYS A 11 -7.273 1.256 -6.592 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.637 2.736 -9.071 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.523 1.104 -9.349 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.948 0.357 -9.163 1.00 0.00 H new ATOM 100 N GLY A 12 -9.776 2.909 -6.553 1.00 0.00 N ATOM 101 CA GLY A 12 -10.842 3.725 -6.001 1.00 0.00 C ATOM 102 C GLY A 12 -12.000 2.893 -5.486 1.00 0.00 C ATOM 103 O GLY A 12 -12.635 3.251 -4.494 1.00 0.00 O ATOM 0 H GLY A 12 -9.491 2.123 -5.968 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -10.446 4.334 -5.188 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -11.204 4.412 -6.766 1.00 0.00 H new ATOM 107 N GLU A 13 -12.276 1.782 -6.162 1.00 0.00 N ATOM 108 CA GLU A 13 -13.368 0.900 -5.767 1.00 0.00 C ATOM 109 C GLU A 13 -13.244 0.506 -4.297 1.00 0.00 C ATOM 110 O GLU A 13 -12.142 0.428 -3.755 1.00 0.00 O ATOM 111 CB GLU A 13 -13.382 -0.354 -6.643 1.00 0.00 C ATOM 112 CG GLU A 13 -13.482 -0.057 -8.130 1.00 0.00 C ATOM 113 CD GLU A 13 -14.197 -1.152 -8.897 1.00 0.00 C ATOM 114 OE1 GLU A 13 -15.326 -1.511 -8.502 1.00 0.00 O ATOM 115 OE2 GLU A 13 -13.629 -1.649 -9.891 1.00 0.00 O ATOM 0 H GLU A 13 -11.759 1.472 -6.985 1.00 0.00 H new ATOM 0 HA GLU A 13 -14.305 1.440 -5.903 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -12.474 -0.928 -6.456 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -14.223 -0.983 -6.349 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -14.010 0.886 -8.274 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -12.480 0.073 -8.539 1.00 0.00 H new ATOM 122 N ASP A 14 -14.383 0.260 -3.660 1.00 0.00 N ATOM 123 CA ASP A 14 -14.404 -0.127 -2.254 1.00 0.00 C ATOM 124 C ASP A 14 -13.600 -1.403 -2.029 1.00 0.00 C ATOM 125 O ASP A 14 -13.623 -2.317 -2.853 1.00 0.00 O ATOM 126 CB ASP A 14 -15.844 -0.327 -1.779 1.00 0.00 C ATOM 127 CG ASP A 14 -16.806 0.658 -2.416 1.00 0.00 C ATOM 128 OD1 ASP A 14 -16.443 1.846 -2.539 1.00 0.00 O ATOM 129 OD2 ASP A 14 -17.921 0.239 -2.791 1.00 0.00 O ATOM 0 H ASP A 14 -15.304 0.322 -4.094 1.00 0.00 H new ATOM 0 HA ASP A 14 -13.947 0.676 -1.676 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -16.162 -1.343 -2.011 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -15.884 -0.220 -0.695 1.00 0.00 H new ATOM 134 N VAL A 15 -12.887 -1.458 -0.908 1.00 0.00 N ATOM 135 CA VAL A 15 -12.075 -2.622 -0.574 1.00 0.00 C ATOM 136 C VAL A 15 -12.727 -3.449 0.528 1.00 0.00 C ATOM 137 O VAL A 15 -12.777 -3.033 1.685 1.00 0.00 O ATOM 138 CB VAL A 15 -10.662 -2.209 -0.123 1.00 0.00 C ATOM 139 CG1 VAL A 15 -9.831 -3.437 0.221 1.00 0.00 C ATOM 140 CG2 VAL A 15 -9.980 -1.380 -1.200 1.00 0.00 C ATOM 0 H VAL A 15 -12.856 -0.710 -0.216 1.00 0.00 H new ATOM 0 HA VAL A 15 -11.998 -3.225 -1.479 1.00 0.00 H new ATOM 0 HB VAL A 15 -10.751 -1.596 0.774 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.836 -3.126 0.538 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -10.313 -3.988 1.029 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -9.749 -4.078 -0.657 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -8.982 -1.097 -0.864 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -9.902 -1.966 -2.116 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -10.566 -0.482 -1.393 1.00 0.00 H new ATOM 150 N VAL A 16 -13.227 -4.625 0.160 1.00 0.00 N ATOM 151 CA VAL A 16 -13.875 -5.513 1.118 1.00 0.00 C ATOM 152 C VAL A 16 -13.803 -6.965 0.657 1.00 0.00 C ATOM 153 O VAL A 16 -14.517 -7.373 -0.258 1.00 0.00 O ATOM 154 CB VAL A 16 -15.351 -5.127 1.332 1.00 0.00 C ATOM 155 CG1 VAL A 16 -16.020 -6.090 2.301 1.00 0.00 C ATOM 156 CG2 VAL A 16 -15.458 -3.694 1.832 1.00 0.00 C ATOM 0 H VAL A 16 -13.196 -4.984 -0.794 1.00 0.00 H new ATOM 0 HA VAL A 16 -13.339 -5.407 2.061 1.00 0.00 H new ATOM 0 HB VAL A 16 -15.869 -5.194 0.375 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -17.062 -5.801 2.440 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -15.974 -7.102 1.898 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -15.504 -6.058 3.260 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -16.507 -3.437 1.978 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -14.926 -3.598 2.778 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -15.018 -3.019 1.098 1.00 0.00 H new ATOM 166 N GLY A 17 -12.936 -7.742 1.299 1.00 0.00 N ATOM 167 CA GLY A 17 -12.787 -9.140 0.941 1.00 0.00 C ATOM 168 C GLY A 17 -12.558 -10.026 2.150 1.00 0.00 C ATOM 169 O GLY A 17 -11.695 -10.904 2.129 1.00 0.00 O ATOM 0 H GLY A 17 -12.334 -7.428 2.060 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -13.680 -9.474 0.413 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -11.950 -9.248 0.251 1.00 0.00 H new ATOM 173 N ASP A 18 -13.331 -9.796 3.205 1.00 0.00 N ATOM 174 CA ASP A 18 -13.208 -10.580 4.429 1.00 0.00 C ATOM 175 C ASP A 18 -11.768 -10.579 4.932 1.00 0.00 C ATOM 176 O ASP A 18 -11.255 -11.603 5.379 1.00 0.00 O ATOM 177 CB ASP A 18 -13.676 -12.016 4.189 1.00 0.00 C ATOM 178 CG ASP A 18 -15.187 -12.138 4.180 1.00 0.00 C ATOM 179 OD1 ASP A 18 -15.852 -11.334 4.866 1.00 0.00 O ATOM 180 OD2 ASP A 18 -15.705 -13.038 3.486 1.00 0.00 O ATOM 0 H ASP A 18 -14.050 -9.073 3.238 1.00 0.00 H new ATOM 0 HA ASP A 18 -13.840 -10.122 5.190 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -13.280 -12.370 3.237 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -13.267 -12.663 4.965 1.00 0.00 H new ATOM 185 N GLY A 19 -11.120 -9.420 4.855 1.00 0.00 N ATOM 186 CA GLY A 19 -9.745 -9.307 5.306 1.00 0.00 C ATOM 187 C GLY A 19 -8.796 -8.934 4.184 1.00 0.00 C ATOM 188 O GLY A 19 -7.846 -8.180 4.391 1.00 0.00 O ATOM 0 H GLY A 19 -11.523 -8.558 4.488 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.685 -8.556 6.094 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.430 -10.254 5.744 1.00 0.00 H new ATOM 192 N ALA A 20 -9.053 -9.465 2.993 1.00 0.00 N ATOM 193 CA ALA A 20 -8.214 -9.183 1.834 1.00 0.00 C ATOM 194 C ALA A 20 -7.671 -7.759 1.883 1.00 0.00 C ATOM 195 O ALA A 20 -6.485 -7.529 1.654 1.00 0.00 O ATOM 196 CB ALA A 20 -8.997 -9.409 0.549 1.00 0.00 C ATOM 0 H ALA A 20 -9.835 -10.092 2.805 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.366 -9.867 1.854 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.359 -9.195 -0.308 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.330 -10.446 0.503 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.864 -8.748 0.530 1.00 0.00 H new ATOM 202 N GLY A 21 -8.549 -6.806 2.181 1.00 0.00 N ATOM 203 CA GLY A 21 -8.138 -5.416 2.253 1.00 0.00 C ATOM 204 C GLY A 21 -6.747 -5.252 2.831 1.00 0.00 C ATOM 205 O GLY A 21 -6.424 -5.833 3.867 1.00 0.00 O ATOM 0 H GLY A 21 -9.537 -6.972 2.374 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -8.167 -4.980 1.255 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.850 -4.861 2.864 1.00 0.00 H new ATOM 209 N VAL A 22 -5.919 -4.458 2.160 1.00 0.00 N ATOM 210 CA VAL A 22 -4.553 -4.219 2.612 1.00 0.00 C ATOM 211 C VAL A 22 -4.373 -2.779 3.080 1.00 0.00 C ATOM 212 O VAL A 22 -4.563 -1.837 2.311 1.00 0.00 O ATOM 213 CB VAL A 22 -3.533 -4.516 1.498 1.00 0.00 C ATOM 214 CG1 VAL A 22 -2.117 -4.250 1.986 1.00 0.00 C ATOM 215 CG2 VAL A 22 -3.677 -5.951 1.013 1.00 0.00 C ATOM 0 H VAL A 22 -6.170 -3.969 1.301 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.374 -4.895 3.448 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.734 -3.850 0.658 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.410 -4.465 1.185 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -2.024 -3.205 2.281 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -1.901 -4.889 2.842 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.948 -6.144 0.226 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.503 -6.635 1.844 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.683 -6.104 0.622 1.00 0.00 H new ATOM 225 N VAL A 23 -4.006 -2.616 4.347 1.00 0.00 N ATOM 226 CA VAL A 23 -3.798 -1.291 4.918 1.00 0.00 C ATOM 227 C VAL A 23 -2.318 -0.926 4.937 1.00 0.00 C ATOM 228 O VAL A 23 -1.510 -1.601 5.573 1.00 0.00 O ATOM 229 CB VAL A 23 -4.355 -1.204 6.352 1.00 0.00 C ATOM 230 CG1 VAL A 23 -4.090 0.172 6.945 1.00 0.00 C ATOM 231 CG2 VAL A 23 -5.842 -1.522 6.365 1.00 0.00 C ATOM 0 H VAL A 23 -3.847 -3.385 4.998 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.335 -0.586 4.284 1.00 0.00 H new ATOM 0 HB VAL A 23 -3.843 -1.943 6.968 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.490 0.215 7.958 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.016 0.356 6.971 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -4.574 0.932 6.331 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.219 -1.456 7.385 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.372 -0.808 5.735 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.002 -2.531 5.984 1.00 0.00 H new ATOM 241 N ALA A 24 -1.970 0.148 4.234 1.00 0.00 N ATOM 242 CA ALA A 24 -0.587 0.604 4.172 1.00 0.00 C ATOM 243 C ALA A 24 -0.516 2.120 4.023 1.00 0.00 C ATOM 244 O ALA A 24 -1.286 2.717 3.269 1.00 0.00 O ATOM 245 CB ALA A 24 0.142 -0.076 3.023 1.00 0.00 C ATOM 0 H ALA A 24 -2.627 0.717 3.700 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.098 0.333 5.108 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.174 0.274 2.989 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.130 -1.156 3.173 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.355 0.166 2.083 1.00 0.00 H new ATOM 251 N LEU A 25 0.412 2.738 4.745 1.00 0.00 N ATOM 252 CA LEU A 25 0.583 4.186 4.694 1.00 0.00 C ATOM 253 C LEU A 25 -0.727 4.901 5.005 1.00 0.00 C ATOM 254 O LEU A 25 -1.062 5.906 4.377 1.00 0.00 O ATOM 255 CB LEU A 25 1.094 4.610 3.316 1.00 0.00 C ATOM 256 CG LEU A 25 2.384 3.939 2.842 1.00 0.00 C ATOM 257 CD1 LEU A 25 2.529 4.066 1.334 1.00 0.00 C ATOM 258 CD2 LEU A 25 3.589 4.543 3.549 1.00 0.00 C ATOM 0 H LEU A 25 1.058 2.259 5.373 1.00 0.00 H new ATOM 0 HA LEU A 25 1.316 4.467 5.450 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.313 4.408 2.583 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.251 5.689 3.325 1.00 0.00 H new ATOM 0 HG LEU A 25 2.334 2.879 3.093 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.453 3.583 1.015 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.681 3.586 0.845 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.557 5.120 1.059 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.498 4.054 3.200 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.643 5.609 3.329 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.490 4.399 4.625 1.00 0.00 H new ATOM 270 N ASP A 26 -1.464 4.377 5.979 1.00 0.00 N ATOM 271 CA ASP A 26 -2.737 4.967 6.377 1.00 0.00 C ATOM 272 C ASP A 26 -3.716 4.986 5.207 1.00 0.00 C ATOM 273 O ASP A 26 -4.541 5.892 5.089 1.00 0.00 O ATOM 274 CB ASP A 26 -2.523 6.388 6.901 1.00 0.00 C ATOM 275 CG ASP A 26 -2.285 6.423 8.398 1.00 0.00 C ATOM 276 OD1 ASP A 26 -1.146 6.140 8.824 1.00 0.00 O ATOM 277 OD2 ASP A 26 -3.239 6.733 9.143 1.00 0.00 O ATOM 0 H ASP A 26 -1.202 3.545 6.507 1.00 0.00 H new ATOM 0 HA ASP A 26 -3.161 4.354 7.173 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -1.671 6.836 6.390 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.395 6.996 6.660 1.00 0.00 H new ATOM 282 N ARG A 27 -3.619 3.979 4.345 1.00 0.00 N ATOM 283 CA ARG A 27 -4.494 3.880 3.183 1.00 0.00 C ATOM 284 C ARG A 27 -4.936 2.438 2.956 1.00 0.00 C ATOM 285 O ARG A 27 -4.507 1.527 3.665 1.00 0.00 O ATOM 286 CB ARG A 27 -3.784 4.410 1.936 1.00 0.00 C ATOM 287 CG ARG A 27 -3.904 5.915 1.760 1.00 0.00 C ATOM 288 CD ARG A 27 -5.121 6.283 0.925 1.00 0.00 C ATOM 289 NE ARG A 27 -5.181 7.715 0.647 1.00 0.00 N ATOM 290 CZ ARG A 27 -5.714 8.604 1.478 1.00 0.00 C ATOM 291 NH1 ARG A 27 -6.231 8.209 2.634 1.00 0.00 N ATOM 292 NH2 ARG A 27 -5.731 9.890 1.154 1.00 0.00 N ATOM 0 H ARG A 27 -2.943 3.220 4.430 1.00 0.00 H new ATOM 0 HA ARG A 27 -5.379 4.487 3.374 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.729 4.142 1.988 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -4.196 3.916 1.056 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -3.974 6.392 2.737 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -3.003 6.299 1.281 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -5.096 5.732 -0.015 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -6.026 5.977 1.449 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.792 8.052 -0.234 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -6.220 7.221 2.887 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.640 8.893 3.270 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.335 10.197 0.266 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.141 10.572 1.793 1.00 0.00 H new ATOM 306 N VAL A 28 -5.798 2.237 1.964 1.00 0.00 N ATOM 307 CA VAL A 28 -6.297 0.906 1.643 1.00 0.00 C ATOM 308 C VAL A 28 -6.121 0.595 0.161 1.00 0.00 C ATOM 309 O VAL A 28 -6.586 1.342 -0.701 1.00 0.00 O ATOM 310 CB VAL A 28 -7.785 0.760 2.013 1.00 0.00 C ATOM 311 CG1 VAL A 28 -8.306 -0.610 1.607 1.00 0.00 C ATOM 312 CG2 VAL A 28 -7.989 0.997 3.502 1.00 0.00 C ATOM 0 H VAL A 28 -6.165 2.980 1.369 1.00 0.00 H new ATOM 0 HA VAL A 28 -5.712 0.199 2.232 1.00 0.00 H new ATOM 0 HB VAL A 28 -8.352 1.514 1.467 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -9.359 -0.694 1.877 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -8.196 -0.736 0.530 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -7.737 -1.383 2.123 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -9.046 0.890 3.746 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -7.410 0.268 4.069 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -7.657 2.003 3.759 1.00 0.00 H new ATOM 322 N PHE A 29 -5.447 -0.512 -0.130 1.00 0.00 N ATOM 323 CA PHE A 29 -5.208 -0.923 -1.509 1.00 0.00 C ATOM 324 C PHE A 29 -5.509 -2.407 -1.695 1.00 0.00 C ATOM 325 O PHE A 29 -5.229 -3.223 -0.817 1.00 0.00 O ATOM 326 CB PHE A 29 -3.760 -0.630 -1.907 1.00 0.00 C ATOM 327 CG PHE A 29 -3.325 0.774 -1.599 1.00 0.00 C ATOM 328 CD1 PHE A 29 -2.770 1.087 -0.369 1.00 0.00 C ATOM 329 CD2 PHE A 29 -3.472 1.781 -2.540 1.00 0.00 C ATOM 330 CE1 PHE A 29 -2.369 2.379 -0.083 1.00 0.00 C ATOM 331 CE2 PHE A 29 -3.073 3.074 -2.259 1.00 0.00 C ATOM 332 CZ PHE A 29 -2.520 3.373 -1.030 1.00 0.00 C ATOM 0 H PHE A 29 -5.056 -1.141 0.571 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.877 -0.352 -2.153 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.101 -1.327 -1.389 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -3.641 -0.812 -2.975 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.649 0.313 0.375 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.903 1.553 -3.504 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -1.938 2.611 0.880 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.194 3.850 -3.000 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.206 4.383 -0.809 1.00 0.00 H new ATOM 342 N HIS A 30 -6.082 -2.749 -2.845 1.00 0.00 N ATOM 343 CA HIS A 30 -6.422 -4.135 -3.147 1.00 0.00 C ATOM 344 C HIS A 30 -5.166 -4.998 -3.220 1.00 0.00 C ATOM 345 O HIS A 30 -4.136 -4.572 -3.742 1.00 0.00 O ATOM 346 CB HIS A 30 -7.189 -4.218 -4.467 1.00 0.00 C ATOM 347 CG HIS A 30 -8.606 -3.742 -4.367 1.00 0.00 C ATOM 348 ND1 HIS A 30 -9.156 -2.829 -5.242 1.00 0.00 N ATOM 349 CD2 HIS A 30 -9.586 -4.058 -3.489 1.00 0.00 C ATOM 350 CE1 HIS A 30 -10.414 -2.604 -4.905 1.00 0.00 C ATOM 351 NE2 HIS A 30 -10.700 -3.337 -3.845 1.00 0.00 N ATOM 0 H HIS A 30 -6.320 -2.086 -3.582 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.055 -4.512 -2.344 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -6.667 -3.626 -5.219 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -7.185 -5.251 -4.816 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -9.507 -4.748 -2.662 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -11.093 -1.934 -5.411 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -11.601 -3.364 -3.368 1.00 0.00 H new ATOM 359 N VAL A 31 -5.258 -6.215 -2.692 1.00 0.00 N ATOM 360 CA VAL A 31 -4.130 -7.139 -2.697 1.00 0.00 C ATOM 361 C VAL A 31 -3.337 -7.030 -3.995 1.00 0.00 C ATOM 362 O VAL A 31 -2.112 -7.141 -3.997 1.00 0.00 O ATOM 363 CB VAL A 31 -4.596 -8.595 -2.514 1.00 0.00 C ATOM 364 CG1 VAL A 31 -5.243 -8.781 -1.150 1.00 0.00 C ATOM 365 CG2 VAL A 31 -5.555 -8.991 -3.626 1.00 0.00 C ATOM 0 H VAL A 31 -6.103 -6.584 -2.255 1.00 0.00 H new ATOM 0 HA VAL A 31 -3.490 -6.862 -1.859 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.724 -9.247 -2.568 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -5.566 -9.816 -1.039 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.522 -8.540 -0.369 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -6.106 -8.120 -1.063 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -5.874 -10.023 -3.481 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -6.426 -8.336 -3.606 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -5.053 -8.899 -4.589 1.00 0.00 H new ATOM 375 N GLY A 32 -4.046 -6.811 -5.099 1.00 0.00 N ATOM 376 CA GLY A 32 -3.392 -6.690 -6.388 1.00 0.00 C ATOM 377 C GLY A 32 -2.845 -5.298 -6.633 1.00 0.00 C ATOM 378 O GLY A 32 -1.694 -5.138 -7.040 1.00 0.00 O ATOM 0 H GLY A 32 -5.061 -6.715 -5.123 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.578 -7.412 -6.448 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.101 -6.942 -7.177 1.00 0.00 H new ATOM 382 N CYS A 33 -3.672 -4.288 -6.387 1.00 0.00 N ATOM 383 CA CYS A 33 -3.266 -2.901 -6.585 1.00 0.00 C ATOM 384 C CYS A 33 -1.976 -2.599 -5.828 1.00 0.00 C ATOM 385 O CYS A 33 -1.025 -2.057 -6.393 1.00 0.00 O ATOM 386 CB CYS A 33 -4.375 -1.953 -6.123 1.00 0.00 C ATOM 387 SG CYS A 33 -5.881 -2.016 -7.146 1.00 0.00 S ATOM 0 H CYS A 33 -4.628 -4.403 -6.050 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.086 -2.749 -7.649 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.638 -2.193 -5.093 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.990 -0.933 -6.124 1.00 0.00 H new ATOM 392 N PHE A 34 -1.950 -2.954 -4.548 1.00 0.00 N ATOM 393 CA PHE A 34 -0.777 -2.720 -3.714 1.00 0.00 C ATOM 394 C PHE A 34 0.447 -3.430 -4.285 1.00 0.00 C ATOM 395 O PHE A 34 0.564 -4.653 -4.202 1.00 0.00 O ATOM 396 CB PHE A 34 -1.038 -3.199 -2.284 1.00 0.00 C ATOM 397 CG PHE A 34 -0.061 -2.654 -1.282 1.00 0.00 C ATOM 398 CD1 PHE A 34 0.061 -1.288 -1.085 1.00 0.00 C ATOM 399 CD2 PHE A 34 0.735 -3.508 -0.536 1.00 0.00 C ATOM 400 CE1 PHE A 34 0.959 -0.783 -0.163 1.00 0.00 C ATOM 401 CE2 PHE A 34 1.634 -3.010 0.388 1.00 0.00 C ATOM 402 CZ PHE A 34 1.747 -1.646 0.573 1.00 0.00 C ATOM 0 H PHE A 34 -2.728 -3.405 -4.066 1.00 0.00 H new ATOM 0 HA PHE A 34 -0.580 -1.648 -3.700 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -2.047 -2.909 -1.991 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -1.000 -4.288 -2.261 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -0.553 -0.609 -1.659 1.00 0.00 H new ATOM 0 HD2 PHE A 34 0.652 -4.575 -0.678 1.00 0.00 H new ATOM 0 HE1 PHE A 34 1.044 0.284 -0.019 1.00 0.00 H new ATOM 0 HE2 PHE A 34 2.247 -3.687 0.965 1.00 0.00 H new ATOM 0 HZ PHE A 34 2.451 -1.255 1.293 1.00 0.00 H new ATOM 412 N VAL A 35 1.357 -2.655 -4.865 1.00 0.00 N ATOM 413 CA VAL A 35 2.573 -3.208 -5.449 1.00 0.00 C ATOM 414 C VAL A 35 3.699 -2.180 -5.453 1.00 0.00 C ATOM 415 O VAL A 35 3.486 -1.009 -5.138 1.00 0.00 O ATOM 416 CB VAL A 35 2.332 -3.694 -6.891 1.00 0.00 C ATOM 417 CG1 VAL A 35 1.135 -4.630 -6.946 1.00 0.00 C ATOM 418 CG2 VAL A 35 2.136 -2.509 -7.826 1.00 0.00 C ATOM 0 H VAL A 35 1.275 -1.641 -4.943 1.00 0.00 H new ATOM 0 HA VAL A 35 2.863 -4.057 -4.830 1.00 0.00 H new ATOM 0 HB VAL A 35 3.211 -4.248 -7.221 1.00 0.00 H new ATOM 0 HG11 VAL A 35 0.980 -4.963 -7.972 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.319 -5.494 -6.308 1.00 0.00 H new ATOM 0 HG13 VAL A 35 0.246 -4.105 -6.597 1.00 0.00 H new ATOM 0 HG21 VAL A 35 1.967 -2.870 -8.840 1.00 0.00 H new ATOM 0 HG22 VAL A 35 1.274 -1.927 -7.500 1.00 0.00 H new ATOM 0 HG23 VAL A 35 3.026 -1.880 -7.808 1.00 0.00 H new ATOM 428 N CYS A 36 4.898 -2.625 -5.811 1.00 0.00 N ATOM 429 CA CYS A 36 6.059 -1.745 -5.856 1.00 0.00 C ATOM 430 C CYS A 36 5.821 -0.578 -6.810 1.00 0.00 C ATOM 431 O CYS A 36 4.881 -0.595 -7.604 1.00 0.00 O ATOM 432 CB CYS A 36 7.301 -2.526 -6.289 1.00 0.00 C ATOM 433 SG CYS A 36 8.860 -1.598 -6.121 1.00 0.00 S ATOM 0 H CYS A 36 5.091 -3.591 -6.075 1.00 0.00 H new ATOM 0 HA CYS A 36 6.220 -1.346 -4.854 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.368 -3.438 -5.696 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.182 -2.830 -7.329 1.00 0.00 H new ATOM 438 N SER A 37 6.678 0.434 -6.725 1.00 0.00 N ATOM 439 CA SER A 37 6.559 1.611 -7.577 1.00 0.00 C ATOM 440 C SER A 37 7.458 1.486 -8.803 1.00 0.00 C ATOM 441 O SER A 37 7.202 2.098 -9.841 1.00 0.00 O ATOM 442 CB SER A 37 6.920 2.873 -6.792 1.00 0.00 C ATOM 443 OG SER A 37 7.179 3.960 -7.665 1.00 0.00 O ATOM 0 H SER A 37 7.463 0.462 -6.074 1.00 0.00 H new ATOM 0 HA SER A 37 5.524 1.684 -7.912 1.00 0.00 H new ATOM 0 HB2 SER A 37 6.104 3.131 -6.117 1.00 0.00 H new ATOM 0 HB3 SER A 37 7.797 2.682 -6.174 1.00 0.00 H new ATOM 0 HG SER A 37 8.095 4.279 -7.528 1.00 0.00 H new ATOM 449 N THR A 38 8.514 0.689 -8.677 1.00 0.00 N ATOM 450 CA THR A 38 9.453 0.484 -9.773 1.00 0.00 C ATOM 451 C THR A 38 9.145 -0.805 -10.527 1.00 0.00 C ATOM 452 O THR A 38 8.707 -0.774 -11.678 1.00 0.00 O ATOM 453 CB THR A 38 10.906 0.433 -9.266 1.00 0.00 C ATOM 454 OG1 THR A 38 11.247 1.671 -8.632 1.00 0.00 O ATOM 455 CG2 THR A 38 11.870 0.162 -10.411 1.00 0.00 C ATOM 0 H THR A 38 8.741 0.174 -7.826 1.00 0.00 H new ATOM 0 HA THR A 38 9.341 1.333 -10.448 1.00 0.00 H new ATOM 0 HB THR A 38 10.987 -0.380 -8.544 1.00 0.00 H new ATOM 0 HG1 THR A 38 12.172 1.630 -8.311 1.00 0.00 H new ATOM 0 HG21 THR A 38 12.890 0.131 -10.028 1.00 0.00 H new ATOM 0 HG22 THR A 38 11.626 -0.795 -10.873 1.00 0.00 H new ATOM 0 HG23 THR A 38 11.785 0.956 -11.153 1.00 0.00 H new ATOM 463 N CYS A 39 9.375 -1.938 -9.872 1.00 0.00 N ATOM 464 CA CYS A 39 9.122 -3.238 -10.480 1.00 0.00 C ATOM 465 C CYS A 39 7.634 -3.573 -10.450 1.00 0.00 C ATOM 466 O CYS A 39 7.173 -4.467 -11.159 1.00 0.00 O ATOM 467 CB CYS A 39 9.915 -4.327 -9.754 1.00 0.00 C ATOM 468 SG CYS A 39 9.128 -4.926 -8.225 1.00 0.00 S ATOM 0 H CYS A 39 9.737 -1.982 -8.919 1.00 0.00 H new ATOM 0 HA CYS A 39 9.446 -3.193 -11.520 1.00 0.00 H new ATOM 0 HB2 CYS A 39 10.058 -5.170 -10.431 1.00 0.00 H new ATOM 0 HB3 CYS A 39 10.905 -3.941 -9.513 1.00 0.00 H new ATOM 473 N ARG A 40 6.887 -2.847 -9.624 1.00 0.00 N ATOM 474 CA ARG A 40 5.451 -3.067 -9.500 1.00 0.00 C ATOM 475 C ARG A 40 5.150 -4.529 -9.182 1.00 0.00 C ATOM 476 O ARG A 40 4.285 -5.144 -9.805 1.00 0.00 O ATOM 477 CB ARG A 40 4.737 -2.657 -10.789 1.00 0.00 C ATOM 478 CG ARG A 40 4.523 -1.157 -10.916 1.00 0.00 C ATOM 479 CD ARG A 40 5.825 -0.431 -11.212 1.00 0.00 C ATOM 480 NE ARG A 40 5.610 0.778 -12.003 1.00 0.00 N ATOM 481 CZ ARG A 40 5.514 0.782 -13.328 1.00 0.00 C ATOM 482 NH1 ARG A 40 5.613 -0.353 -14.007 1.00 0.00 N ATOM 483 NH2 ARG A 40 5.318 1.923 -13.977 1.00 0.00 N ATOM 0 H ARG A 40 7.252 -2.102 -9.031 1.00 0.00 H new ATOM 0 HA ARG A 40 5.085 -2.451 -8.678 1.00 0.00 H new ATOM 0 HB2 ARG A 40 5.318 -3.006 -11.643 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.770 -3.159 -10.834 1.00 0.00 H new ATOM 0 HG2 ARG A 40 3.805 -0.957 -11.711 1.00 0.00 H new ATOM 0 HG3 ARG A 40 4.092 -0.771 -9.993 1.00 0.00 H new ATOM 0 HD2 ARG A 40 6.315 -0.168 -10.274 1.00 0.00 H new ATOM 0 HD3 ARG A 40 6.499 -1.099 -11.748 1.00 0.00 H new ATOM 0 HE ARG A 40 5.529 1.668 -11.511 1.00 0.00 H new ATOM 0 HH11 ARG A 40 5.763 -1.232 -13.512 1.00 0.00 H new ATOM 0 HH12 ARG A 40 5.539 -0.347 -15.024 1.00 0.00 H new ATOM 0 HH21 ARG A 40 5.241 2.798 -13.458 1.00 0.00 H new ATOM 0 HH22 ARG A 40 5.244 1.925 -14.994 1.00 0.00 H new ATOM 497 N ALA A 41 5.870 -5.078 -8.210 1.00 0.00 N ATOM 498 CA ALA A 41 5.679 -6.467 -7.809 1.00 0.00 C ATOM 499 C ALA A 41 4.623 -6.582 -6.715 1.00 0.00 C ATOM 500 O ALA A 41 4.407 -5.644 -5.947 1.00 0.00 O ATOM 501 CB ALA A 41 6.996 -7.066 -7.339 1.00 0.00 C ATOM 0 H ALA A 41 6.591 -4.583 -7.685 1.00 0.00 H new ATOM 0 HA ALA A 41 5.328 -7.025 -8.677 1.00 0.00 H new ATOM 0 HB1 ALA A 41 6.839 -8.103 -7.043 1.00 0.00 H new ATOM 0 HB2 ALA A 41 7.724 -7.027 -8.150 1.00 0.00 H new ATOM 0 HB3 ALA A 41 7.371 -6.498 -6.487 1.00 0.00 H new ATOM 507 N GLN A 42 3.968 -7.736 -6.650 1.00 0.00 N ATOM 508 CA GLN A 42 2.933 -7.972 -5.650 1.00 0.00 C ATOM 509 C GLN A 42 3.510 -7.892 -4.241 1.00 0.00 C ATOM 510 O GLN A 42 4.329 -8.723 -3.845 1.00 0.00 O ATOM 511 CB GLN A 42 2.283 -9.339 -5.871 1.00 0.00 C ATOM 512 CG GLN A 42 1.112 -9.307 -6.839 1.00 0.00 C ATOM 513 CD GLN A 42 0.116 -10.422 -6.588 1.00 0.00 C ATOM 514 OE1 GLN A 42 0.471 -11.601 -6.593 1.00 0.00 O ATOM 515 NE2 GLN A 42 -1.141 -10.054 -6.365 1.00 0.00 N ATOM 0 H GLN A 42 4.135 -8.522 -7.278 1.00 0.00 H new ATOM 0 HA GLN A 42 2.175 -7.196 -5.757 1.00 0.00 H new ATOM 0 HB2 GLN A 42 3.035 -10.033 -6.246 1.00 0.00 H new ATOM 0 HB3 GLN A 42 1.940 -9.728 -4.912 1.00 0.00 H new ATOM 0 HG2 GLN A 42 0.604 -8.346 -6.757 1.00 0.00 H new ATOM 0 HG3 GLN A 42 1.487 -9.383 -7.860 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -1.391 -9.065 -6.370 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -1.856 -10.760 -6.189 1.00 0.00 H new ATOM 524 N LEU A 43 3.079 -6.887 -3.487 1.00 0.00 N ATOM 525 CA LEU A 43 3.553 -6.697 -2.120 1.00 0.00 C ATOM 526 C LEU A 43 2.529 -7.211 -1.113 1.00 0.00 C ATOM 527 O LEU A 43 2.575 -6.861 0.066 1.00 0.00 O ATOM 528 CB LEU A 43 3.842 -5.218 -1.861 1.00 0.00 C ATOM 529 CG LEU A 43 4.868 -4.562 -2.786 1.00 0.00 C ATOM 530 CD1 LEU A 43 4.942 -3.066 -2.525 1.00 0.00 C ATOM 531 CD2 LEU A 43 6.236 -5.205 -2.606 1.00 0.00 C ATOM 0 H LEU A 43 2.402 -6.191 -3.799 1.00 0.00 H new ATOM 0 HA LEU A 43 4.474 -7.267 -1.998 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.905 -4.666 -1.941 1.00 0.00 H new ATOM 0 HB3 LEU A 43 4.188 -5.111 -0.833 1.00 0.00 H new ATOM 0 HG LEU A 43 4.549 -4.715 -3.817 1.00 0.00 H new ATOM 0 HD11 LEU A 43 5.677 -2.616 -3.192 1.00 0.00 H new ATOM 0 HD12 LEU A 43 3.965 -2.617 -2.705 1.00 0.00 H new ATOM 0 HD13 LEU A 43 5.237 -2.891 -1.490 1.00 0.00 H new ATOM 0 HD21 LEU A 43 6.954 -4.726 -3.272 1.00 0.00 H new ATOM 0 HD22 LEU A 43 6.562 -5.083 -1.573 1.00 0.00 H new ATOM 0 HD23 LEU A 43 6.173 -6.267 -2.844 1.00 0.00 H new ATOM 543 N ARG A 44 1.608 -8.045 -1.586 1.00 0.00 N ATOM 544 CA ARG A 44 0.574 -8.608 -0.726 1.00 0.00 C ATOM 545 C ARG A 44 1.136 -9.739 0.131 1.00 0.00 C ATOM 546 O ARG A 44 1.592 -10.757 -0.388 1.00 0.00 O ATOM 547 CB ARG A 44 -0.594 -9.124 -1.569 1.00 0.00 C ATOM 548 CG ARG A 44 -0.219 -10.273 -2.490 1.00 0.00 C ATOM 549 CD ARG A 44 -1.367 -10.642 -3.416 1.00 0.00 C ATOM 550 NE ARG A 44 -1.130 -11.908 -4.105 1.00 0.00 N ATOM 551 CZ ARG A 44 -1.419 -13.094 -3.582 1.00 0.00 C ATOM 552 NH1 ARG A 44 -1.954 -13.177 -2.371 1.00 0.00 N ATOM 553 NH2 ARG A 44 -1.174 -14.202 -4.270 1.00 0.00 N ATOM 0 H ARG A 44 1.557 -8.345 -2.559 1.00 0.00 H new ATOM 0 HA ARG A 44 0.216 -7.819 -0.065 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -1.395 -9.448 -0.905 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -0.989 -8.303 -2.168 1.00 0.00 H new ATOM 0 HG2 ARG A 44 0.653 -9.996 -3.082 1.00 0.00 H new ATOM 0 HG3 ARG A 44 0.063 -11.141 -1.894 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -2.290 -10.710 -2.840 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -1.508 -9.850 -4.151 1.00 0.00 H new ATOM 0 HE ARG A 44 -0.720 -11.880 -5.039 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -2.145 -12.328 -1.838 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -2.175 -14.090 -1.972 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -0.763 -14.143 -5.202 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -1.396 -15.112 -3.867 1.00 0.00 H new ATOM 567 N GLY A 45 1.100 -9.551 1.447 1.00 0.00 N ATOM 568 CA GLY A 45 1.609 -10.563 2.354 1.00 0.00 C ATOM 569 C GLY A 45 3.113 -10.724 2.259 1.00 0.00 C ATOM 570 O GLY A 45 3.613 -11.828 2.046 1.00 0.00 O ATOM 0 H GLY A 45 0.728 -8.717 1.901 1.00 0.00 H new ATOM 0 HA2 GLY A 45 1.339 -10.299 3.376 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.130 -11.517 2.134 1.00 0.00 H new ATOM 574 N GLN A 46 3.836 -9.619 2.414 1.00 0.00 N ATOM 575 CA GLN A 46 5.292 -9.644 2.341 1.00 0.00 C ATOM 576 C GLN A 46 5.884 -8.326 2.832 1.00 0.00 C ATOM 577 O GLN A 46 5.156 -7.376 3.122 1.00 0.00 O ATOM 578 CB GLN A 46 5.748 -9.918 0.907 1.00 0.00 C ATOM 579 CG GLN A 46 5.321 -8.847 -0.083 1.00 0.00 C ATOM 580 CD GLN A 46 5.559 -9.254 -1.523 1.00 0.00 C ATOM 581 OE1 GLN A 46 4.929 -10.182 -2.030 1.00 0.00 O ATOM 582 NE2 GLN A 46 6.474 -8.561 -2.192 1.00 0.00 N ATOM 0 H GLN A 46 3.438 -8.697 2.591 1.00 0.00 H new ATOM 0 HA GLN A 46 5.649 -10.446 2.987 1.00 0.00 H new ATOM 0 HB2 GLN A 46 6.834 -10.004 0.890 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.347 -10.879 0.585 1.00 0.00 H new ATOM 0 HG2 GLN A 46 4.263 -8.628 0.058 1.00 0.00 H new ATOM 0 HG3 GLN A 46 5.867 -7.927 0.125 1.00 0.00 H new ATOM 0 HE21 GLN A 46 6.973 -7.799 -1.733 1.00 0.00 H new ATOM 0 HE22 GLN A 46 6.677 -8.791 -3.165 1.00 0.00 H new ATOM 591 N HIS A 47 7.209 -8.275 2.922 1.00 0.00 N ATOM 592 CA HIS A 47 7.899 -7.074 3.377 1.00 0.00 C ATOM 593 C HIS A 47 8.019 -6.055 2.248 1.00 0.00 C ATOM 594 O HIS A 47 7.970 -6.410 1.070 1.00 0.00 O ATOM 595 CB HIS A 47 9.288 -7.428 3.909 1.00 0.00 C ATOM 596 CG HIS A 47 10.041 -8.379 3.031 1.00 0.00 C ATOM 597 ND1 HIS A 47 10.146 -9.728 3.300 1.00 0.00 N ATOM 598 CD2 HIS A 47 10.726 -8.171 1.883 1.00 0.00 C ATOM 599 CE1 HIS A 47 10.866 -10.307 2.355 1.00 0.00 C ATOM 600 NE2 HIS A 47 11.229 -9.384 1.483 1.00 0.00 N ATOM 0 H HIS A 47 7.826 -9.052 2.686 1.00 0.00 H new ATOM 0 HA HIS A 47 7.312 -6.631 4.182 1.00 0.00 H new ATOM 0 HB2 HIS A 47 9.869 -6.513 4.022 1.00 0.00 H new ATOM 0 HB3 HIS A 47 9.187 -7.866 4.902 1.00 0.00 H new ATOM 0 HD2 HIS A 47 10.853 -7.226 1.376 1.00 0.00 H new ATOM 0 HE1 HIS A 47 11.115 -11.357 2.304 1.00 0.00 H new ATOM 0 HE2 HIS A 47 11.792 -9.546 0.648 1.00 0.00 H new ATOM 609 N PHE A 48 8.174 -4.787 2.615 1.00 0.00 N ATOM 610 CA PHE A 48 8.299 -3.717 1.632 1.00 0.00 C ATOM 611 C PHE A 48 8.857 -2.451 2.275 1.00 0.00 C ATOM 612 O PHE A 48 9.093 -2.407 3.483 1.00 0.00 O ATOM 613 CB PHE A 48 6.940 -3.421 0.994 1.00 0.00 C ATOM 614 CG PHE A 48 5.816 -3.336 1.987 1.00 0.00 C ATOM 615 CD1 PHE A 48 5.199 -4.485 2.455 1.00 0.00 C ATOM 616 CD2 PHE A 48 5.378 -2.107 2.454 1.00 0.00 C ATOM 617 CE1 PHE A 48 4.165 -4.410 3.369 1.00 0.00 C ATOM 618 CE2 PHE A 48 4.345 -2.026 3.368 1.00 0.00 C ATOM 619 CZ PHE A 48 3.737 -3.179 3.826 1.00 0.00 C ATOM 0 H PHE A 48 8.216 -4.476 3.585 1.00 0.00 H new ATOM 0 HA PHE A 48 8.992 -4.047 0.858 1.00 0.00 H new ATOM 0 HB2 PHE A 48 7.002 -2.481 0.446 1.00 0.00 H new ATOM 0 HB3 PHE A 48 6.712 -4.199 0.266 1.00 0.00 H new ATOM 0 HD1 PHE A 48 5.530 -5.450 2.101 1.00 0.00 H new ATOM 0 HD2 PHE A 48 5.849 -1.202 2.100 1.00 0.00 H new ATOM 0 HE1 PHE A 48 3.692 -5.313 3.726 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.013 -1.062 3.724 1.00 0.00 H new ATOM 0 HZ PHE A 48 2.929 -3.118 4.540 1.00 0.00 H new ATOM 629 N TYR A 49 9.067 -1.423 1.460 1.00 0.00 N ATOM 630 CA TYR A 49 9.601 -0.157 1.947 1.00 0.00 C ATOM 631 C TYR A 49 8.673 1.000 1.587 1.00 0.00 C ATOM 632 O TYR A 49 7.856 0.893 0.674 1.00 0.00 O ATOM 633 CB TYR A 49 10.993 0.091 1.365 1.00 0.00 C ATOM 634 CG TYR A 49 12.094 -0.650 2.090 1.00 0.00 C ATOM 635 CD1 TYR A 49 12.306 -2.006 1.871 1.00 0.00 C ATOM 636 CD2 TYR A 49 12.920 0.004 2.995 1.00 0.00 C ATOM 637 CE1 TYR A 49 13.310 -2.688 2.532 1.00 0.00 C ATOM 638 CE2 TYR A 49 13.927 -0.669 3.659 1.00 0.00 C ATOM 639 CZ TYR A 49 14.118 -2.015 3.424 1.00 0.00 C ATOM 640 OH TYR A 49 15.119 -2.690 4.085 1.00 0.00 O ATOM 0 H TYR A 49 8.875 -1.442 0.458 1.00 0.00 H new ATOM 0 HA TYR A 49 9.674 -0.216 3.033 1.00 0.00 H new ATOM 0 HB2 TYR A 49 10.997 -0.205 0.316 1.00 0.00 H new ATOM 0 HB3 TYR A 49 11.205 1.160 1.395 1.00 0.00 H new ATOM 0 HD1 TYR A 49 11.675 -2.536 1.172 1.00 0.00 H new ATOM 0 HD2 TYR A 49 12.772 1.057 3.183 1.00 0.00 H new ATOM 0 HE1 TYR A 49 13.461 -3.742 2.351 1.00 0.00 H new ATOM 0 HE2 TYR A 49 14.561 -0.144 4.358 1.00 0.00 H new ATOM 0 HH TYR A 49 15.596 -2.071 4.676 1.00 0.00 H new ATOM 650 N ALA A 50 8.808 2.105 2.313 1.00 0.00 N ATOM 651 CA ALA A 50 7.985 3.283 2.070 1.00 0.00 C ATOM 652 C ALA A 50 8.848 4.525 1.875 1.00 0.00 C ATOM 653 O ALA A 50 9.518 4.980 2.803 1.00 0.00 O ATOM 654 CB ALA A 50 7.009 3.491 3.218 1.00 0.00 C ATOM 0 H ALA A 50 9.479 2.209 3.074 1.00 0.00 H new ATOM 0 HA ALA A 50 7.420 3.118 1.153 1.00 0.00 H new ATOM 0 HB1 ALA A 50 6.401 4.374 3.023 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.363 2.618 3.309 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.563 3.630 4.146 1.00 0.00 H new ATOM 660 N VAL A 51 8.829 5.069 0.663 1.00 0.00 N ATOM 661 CA VAL A 51 9.610 6.259 0.346 1.00 0.00 C ATOM 662 C VAL A 51 8.801 7.240 -0.495 1.00 0.00 C ATOM 663 O VAL A 51 8.408 6.931 -1.620 1.00 0.00 O ATOM 664 CB VAL A 51 10.903 5.898 -0.408 1.00 0.00 C ATOM 665 CG1 VAL A 51 11.674 7.155 -0.780 1.00 0.00 C ATOM 666 CG2 VAL A 51 11.763 4.963 0.428 1.00 0.00 C ATOM 0 H VAL A 51 8.281 4.705 -0.116 1.00 0.00 H new ATOM 0 HA VAL A 51 9.871 6.728 1.295 1.00 0.00 H new ATOM 0 HB VAL A 51 10.633 5.381 -1.329 1.00 0.00 H new ATOM 0 HG11 VAL A 51 12.584 6.879 -1.312 1.00 0.00 H new ATOM 0 HG12 VAL A 51 11.056 7.785 -1.420 1.00 0.00 H new ATOM 0 HG13 VAL A 51 11.935 7.703 0.125 1.00 0.00 H new ATOM 0 HG21 VAL A 51 12.673 4.718 -0.120 1.00 0.00 H new ATOM 0 HG22 VAL A 51 12.025 5.451 1.367 1.00 0.00 H new ATOM 0 HG23 VAL A 51 11.208 4.048 0.638 1.00 0.00 H new ATOM 676 N GLU A 52 8.555 8.424 0.058 1.00 0.00 N ATOM 677 CA GLU A 52 7.792 9.450 -0.642 1.00 0.00 C ATOM 678 C GLU A 52 6.360 8.986 -0.895 1.00 0.00 C ATOM 679 O GLU A 52 5.801 9.219 -1.967 1.00 0.00 O ATOM 680 CB GLU A 52 8.467 9.803 -1.969 1.00 0.00 C ATOM 681 CG GLU A 52 9.812 10.489 -1.804 1.00 0.00 C ATOM 682 CD GLU A 52 10.171 11.364 -2.989 1.00 0.00 C ATOM 683 OE1 GLU A 52 9.278 12.077 -3.493 1.00 0.00 O ATOM 684 OE2 GLU A 52 11.345 11.335 -3.414 1.00 0.00 O ATOM 0 H GLU A 52 8.873 8.696 0.988 1.00 0.00 H new ATOM 0 HA GLU A 52 7.762 10.338 -0.010 1.00 0.00 H new ATOM 0 HB2 GLU A 52 8.602 8.892 -2.552 1.00 0.00 H new ATOM 0 HB3 GLU A 52 7.805 10.452 -2.542 1.00 0.00 H new ATOM 0 HG2 GLU A 52 9.797 11.097 -0.900 1.00 0.00 H new ATOM 0 HG3 GLU A 52 10.586 9.734 -1.667 1.00 0.00 H new ATOM 691 N ARG A 53 5.774 8.327 0.099 1.00 0.00 N ATOM 692 CA ARG A 53 4.409 7.828 -0.016 1.00 0.00 C ATOM 693 C ARG A 53 4.301 6.791 -1.130 1.00 0.00 C ATOM 694 O ARG A 53 3.319 6.762 -1.872 1.00 0.00 O ATOM 695 CB ARG A 53 3.442 8.983 -0.284 1.00 0.00 C ATOM 696 CG ARG A 53 2.991 9.705 0.975 1.00 0.00 C ATOM 697 CD ARG A 53 1.845 8.973 1.657 1.00 0.00 C ATOM 698 NE ARG A 53 0.631 8.980 0.844 1.00 0.00 N ATOM 699 CZ ARG A 53 -0.498 8.382 1.206 1.00 0.00 C ATOM 700 NH1 ARG A 53 -0.569 7.734 2.361 1.00 0.00 N ATOM 701 NH2 ARG A 53 -1.561 8.433 0.413 1.00 0.00 N ATOM 0 H ARG A 53 6.223 8.126 0.993 1.00 0.00 H new ATOM 0 HA ARG A 53 4.142 7.351 0.927 1.00 0.00 H new ATOM 0 HB2 ARG A 53 3.921 9.699 -0.951 1.00 0.00 H new ATOM 0 HB3 ARG A 53 2.566 8.598 -0.806 1.00 0.00 H new ATOM 0 HG2 ARG A 53 3.830 9.793 1.665 1.00 0.00 H new ATOM 0 HG3 ARG A 53 2.678 10.718 0.722 1.00 0.00 H new ATOM 0 HD2 ARG A 53 2.141 7.943 1.858 1.00 0.00 H new ATOM 0 HD3 ARG A 53 1.639 9.439 2.620 1.00 0.00 H new ATOM 0 HE ARG A 53 0.652 9.471 -0.050 1.00 0.00 H new ATOM 0 HH11 ARG A 53 0.245 7.694 2.974 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -1.438 7.276 2.636 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -1.511 8.932 -0.475 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -2.428 7.973 0.692 1.00 0.00 H new ATOM 715 N ARG A 54 5.316 5.941 -1.241 1.00 0.00 N ATOM 716 CA ARG A 54 5.337 4.904 -2.265 1.00 0.00 C ATOM 717 C ARG A 54 5.688 3.548 -1.659 1.00 0.00 C ATOM 718 O ARG A 54 5.965 3.444 -0.464 1.00 0.00 O ATOM 719 CB ARG A 54 6.342 5.260 -3.362 1.00 0.00 C ATOM 720 CG ARG A 54 5.859 6.356 -4.297 1.00 0.00 C ATOM 721 CD ARG A 54 6.594 6.317 -5.628 1.00 0.00 C ATOM 722 NE ARG A 54 5.768 6.816 -6.724 1.00 0.00 N ATOM 723 CZ ARG A 54 6.260 7.440 -7.789 1.00 0.00 C ATOM 724 NH1 ARG A 54 7.566 7.639 -7.901 1.00 0.00 N ATOM 725 NH2 ARG A 54 5.444 7.865 -8.745 1.00 0.00 N ATOM 0 H ARG A 54 6.135 5.950 -0.634 1.00 0.00 H new ATOM 0 HA ARG A 54 4.340 4.840 -2.702 1.00 0.00 H new ATOM 0 HB2 ARG A 54 7.277 5.575 -2.898 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.561 4.366 -3.946 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.788 6.244 -4.468 1.00 0.00 H new ATOM 0 HG3 ARG A 54 6.007 7.328 -3.827 1.00 0.00 H new ATOM 0 HD2 ARG A 54 7.503 6.915 -5.558 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.901 5.293 -5.843 1.00 0.00 H new ATOM 0 HE ARG A 54 4.759 6.678 -6.669 1.00 0.00 H new ATOM 0 HH11 ARG A 54 8.196 7.313 -7.168 1.00 0.00 H new ATOM 0 HH12 ARG A 54 7.940 8.118 -8.720 1.00 0.00 H new ATOM 0 HH21 ARG A 54 4.439 7.713 -8.662 1.00 0.00 H new ATOM 0 HH22 ARG A 54 5.822 8.344 -9.562 1.00 0.00 H new ATOM 739 N ALA A 55 5.673 2.512 -2.491 1.00 0.00 N ATOM 740 CA ALA A 55 5.991 1.164 -2.037 1.00 0.00 C ATOM 741 C ALA A 55 7.164 0.584 -2.820 1.00 0.00 C ATOM 742 O ALA A 55 7.117 0.485 -4.046 1.00 0.00 O ATOM 743 CB ALA A 55 4.771 0.262 -2.166 1.00 0.00 C ATOM 0 H ALA A 55 5.444 2.580 -3.483 1.00 0.00 H new ATOM 0 HA ALA A 55 6.280 1.219 -0.987 1.00 0.00 H new ATOM 0 HB1 ALA A 55 5.023 -0.742 -1.823 1.00 0.00 H new ATOM 0 HB2 ALA A 55 3.958 0.660 -1.558 1.00 0.00 H new ATOM 0 HB3 ALA A 55 4.457 0.221 -3.209 1.00 0.00 H new ATOM 749 N TYR A 56 8.216 0.202 -2.104 1.00 0.00 N ATOM 750 CA TYR A 56 9.403 -0.365 -2.732 1.00 0.00 C ATOM 751 C TYR A 56 9.778 -1.696 -2.087 1.00 0.00 C ATOM 752 O TYR A 56 10.020 -1.769 -0.882 1.00 0.00 O ATOM 753 CB TYR A 56 10.576 0.612 -2.630 1.00 0.00 C ATOM 754 CG TYR A 56 10.361 1.898 -3.396 1.00 0.00 C ATOM 755 CD1 TYR A 56 10.593 1.962 -4.765 1.00 0.00 C ATOM 756 CD2 TYR A 56 9.925 3.049 -2.751 1.00 0.00 C ATOM 757 CE1 TYR A 56 10.399 3.134 -5.468 1.00 0.00 C ATOM 758 CE2 TYR A 56 9.727 4.226 -3.447 1.00 0.00 C ATOM 759 CZ TYR A 56 9.966 4.264 -4.805 1.00 0.00 C ATOM 760 OH TYR A 56 9.770 5.434 -5.503 1.00 0.00 O ATOM 0 H TYR A 56 8.271 0.275 -1.088 1.00 0.00 H new ATOM 0 HA TYR A 56 9.177 -0.542 -3.783 1.00 0.00 H new ATOM 0 HB2 TYR A 56 10.750 0.849 -1.580 1.00 0.00 H new ATOM 0 HB3 TYR A 56 11.478 0.124 -3.001 1.00 0.00 H new ATOM 0 HD1 TYR A 56 10.931 1.079 -5.288 1.00 0.00 H new ATOM 0 HD2 TYR A 56 9.738 3.023 -1.688 1.00 0.00 H new ATOM 0 HE1 TYR A 56 10.585 3.166 -6.531 1.00 0.00 H new ATOM 0 HE2 TYR A 56 9.387 5.111 -2.931 1.00 0.00 H new ATOM 0 HH TYR A 56 9.464 6.134 -4.889 1.00 0.00 H new ATOM 770 N CYS A 57 9.824 -2.747 -2.899 1.00 0.00 N ATOM 771 CA CYS A 57 10.169 -4.076 -2.410 1.00 0.00 C ATOM 772 C CYS A 57 11.638 -4.141 -2.001 1.00 0.00 C ATOM 773 O CYS A 57 12.492 -3.503 -2.615 1.00 0.00 O ATOM 774 CB CYS A 57 9.881 -5.128 -3.484 1.00 0.00 C ATOM 775 SG CYS A 57 10.740 -4.833 -5.063 1.00 0.00 S ATOM 0 H CYS A 57 9.627 -2.704 -3.899 1.00 0.00 H new ATOM 0 HA CYS A 57 9.556 -4.284 -1.533 1.00 0.00 H new ATOM 0 HB2 CYS A 57 10.169 -6.108 -3.104 1.00 0.00 H new ATOM 0 HB3 CYS A 57 8.807 -5.160 -3.667 1.00 0.00 H new ATOM 780 N GLU A 58 11.922 -4.917 -0.959 1.00 0.00 N ATOM 781 CA GLU A 58 13.287 -5.064 -0.468 1.00 0.00 C ATOM 782 C GLU A 58 14.290 -4.993 -1.616 1.00 0.00 C ATOM 783 O GLU A 58 15.258 -4.236 -1.563 1.00 0.00 O ATOM 784 CB GLU A 58 13.443 -6.391 0.279 1.00 0.00 C ATOM 785 CG GLU A 58 14.848 -6.629 0.807 1.00 0.00 C ATOM 786 CD GLU A 58 15.041 -8.038 1.336 1.00 0.00 C ATOM 787 OE1 GLU A 58 14.196 -8.491 2.136 1.00 0.00 O ATOM 788 OE2 GLU A 58 16.035 -8.686 0.949 1.00 0.00 O ATOM 0 H GLU A 58 11.226 -5.452 -0.440 1.00 0.00 H new ATOM 0 HA GLU A 58 13.489 -4.242 0.219 1.00 0.00 H new ATOM 0 HB2 GLU A 58 12.742 -6.414 1.113 1.00 0.00 H new ATOM 0 HB3 GLU A 58 13.171 -7.209 -0.389 1.00 0.00 H new ATOM 0 HG2 GLU A 58 15.568 -6.442 0.010 1.00 0.00 H new ATOM 0 HG3 GLU A 58 15.059 -5.914 1.602 1.00 0.00 H new ATOM 795 N GLY A 59 14.048 -5.787 -2.655 1.00 0.00 N ATOM 796 CA GLY A 59 14.938 -5.800 -3.801 1.00 0.00 C ATOM 797 C GLY A 59 15.156 -4.417 -4.382 1.00 0.00 C ATOM 798 O GLY A 59 16.277 -3.908 -4.390 1.00 0.00 O ATOM 0 H GLY A 59 13.252 -6.421 -2.723 1.00 0.00 H new ATOM 0 HA2 GLY A 59 15.899 -6.222 -3.506 1.00 0.00 H new ATOM 0 HA3 GLY A 59 14.525 -6.453 -4.570 1.00 0.00 H new ATOM 802 N CYS A 60 14.082 -3.806 -4.870 1.00 0.00 N ATOM 803 CA CYS A 60 14.159 -2.474 -5.458 1.00 0.00 C ATOM 804 C CYS A 60 14.800 -1.488 -4.486 1.00 0.00 C ATOM 805 O CYS A 60 15.723 -0.756 -4.846 1.00 0.00 O ATOM 806 CB CYS A 60 12.764 -1.986 -5.852 1.00 0.00 C ATOM 807 SG CYS A 60 12.230 -2.521 -7.509 1.00 0.00 S ATOM 0 H CYS A 60 13.147 -4.213 -4.870 1.00 0.00 H new ATOM 0 HA CYS A 60 14.781 -2.533 -6.351 1.00 0.00 H new ATOM 0 HB2 CYS A 60 12.044 -2.345 -5.116 1.00 0.00 H new ATOM 0 HB3 CYS A 60 12.746 -0.897 -5.810 1.00 0.00 H new ATOM 812 N TYR A 61 14.304 -1.473 -3.254 1.00 0.00 N ATOM 813 CA TYR A 61 14.827 -0.575 -2.230 1.00 0.00 C ATOM 814 C TYR A 61 16.351 -0.611 -2.201 1.00 0.00 C ATOM 815 O TYR A 61 17.007 0.430 -2.146 1.00 0.00 O ATOM 816 CB TYR A 61 14.270 -0.955 -0.857 1.00 0.00 C ATOM 817 CG TYR A 61 14.797 -0.094 0.269 1.00 0.00 C ATOM 818 CD1 TYR A 61 14.188 1.112 0.590 1.00 0.00 C ATOM 819 CD2 TYR A 61 15.904 -0.487 1.010 1.00 0.00 C ATOM 820 CE1 TYR A 61 14.665 1.903 1.617 1.00 0.00 C ATOM 821 CE2 TYR A 61 16.388 0.296 2.040 1.00 0.00 C ATOM 822 CZ TYR A 61 15.766 1.490 2.340 1.00 0.00 C ATOM 823 OH TYR A 61 16.246 2.274 3.364 1.00 0.00 O ATOM 0 H TYR A 61 13.541 -2.072 -2.940 1.00 0.00 H new ATOM 0 HA TYR A 61 14.511 0.439 -2.475 1.00 0.00 H new ATOM 0 HB2 TYR A 61 13.183 -0.881 -0.882 1.00 0.00 H new ATOM 0 HB3 TYR A 61 14.514 -1.997 -0.651 1.00 0.00 H new ATOM 0 HD1 TYR A 61 13.326 1.437 0.027 1.00 0.00 H new ATOM 0 HD2 TYR A 61 16.395 -1.420 0.777 1.00 0.00 H new ATOM 0 HE1 TYR A 61 14.180 2.839 1.853 1.00 0.00 H new ATOM 0 HE2 TYR A 61 17.249 -0.025 2.607 1.00 0.00 H new ATOM 0 HH TYR A 61 17.024 1.839 3.772 1.00 0.00 H new ATOM 833 N VAL A 62 16.910 -1.816 -2.239 1.00 0.00 N ATOM 834 CA VAL A 62 18.358 -1.989 -2.219 1.00 0.00 C ATOM 835 C VAL A 62 18.983 -1.543 -3.536 1.00 0.00 C ATOM 836 O VAL A 62 20.063 -0.954 -3.554 1.00 0.00 O ATOM 837 CB VAL A 62 18.744 -3.456 -1.951 1.00 0.00 C ATOM 838 CG1 VAL A 62 20.246 -3.647 -2.092 1.00 0.00 C ATOM 839 CG2 VAL A 62 18.270 -3.887 -0.571 1.00 0.00 C ATOM 0 H VAL A 62 16.382 -2.688 -2.284 1.00 0.00 H new ATOM 0 HA VAL A 62 18.740 -1.367 -1.410 1.00 0.00 H new ATOM 0 HB VAL A 62 18.251 -4.085 -2.692 1.00 0.00 H new ATOM 0 HG11 VAL A 62 20.500 -4.689 -1.899 1.00 0.00 H new ATOM 0 HG12 VAL A 62 20.553 -3.380 -3.103 1.00 0.00 H new ATOM 0 HG13 VAL A 62 20.763 -3.009 -1.375 1.00 0.00 H new ATOM 0 HG21 VAL A 62 18.551 -4.926 -0.398 1.00 0.00 H new ATOM 0 HG22 VAL A 62 18.733 -3.255 0.187 1.00 0.00 H new ATOM 0 HG23 VAL A 62 17.186 -3.790 -0.512 1.00 0.00 H new ATOM 849 N ALA A 63 18.296 -1.829 -4.638 1.00 0.00 N ATOM 850 CA ALA A 63 18.782 -1.455 -5.960 1.00 0.00 C ATOM 851 C ALA A 63 18.868 0.061 -6.105 1.00 0.00 C ATOM 852 O ALA A 63 19.800 0.585 -6.715 1.00 0.00 O ATOM 853 CB ALA A 63 17.882 -2.040 -7.038 1.00 0.00 C ATOM 0 H ALA A 63 17.401 -2.319 -4.641 1.00 0.00 H new ATOM 0 HA ALA A 63 19.786 -1.863 -6.080 1.00 0.00 H new ATOM 0 HB1 ALA A 63 18.257 -1.753 -8.020 1.00 0.00 H new ATOM 0 HB2 ALA A 63 17.875 -3.127 -6.956 1.00 0.00 H new ATOM 0 HB3 ALA A 63 16.868 -1.660 -6.911 1.00 0.00 H new ATOM 859 N THR A 64 17.888 0.761 -5.541 1.00 0.00 N ATOM 860 CA THR A 64 17.852 2.216 -5.610 1.00 0.00 C ATOM 861 C THR A 64 19.062 2.830 -4.914 1.00 0.00 C ATOM 862 O THR A 64 19.641 3.804 -5.397 1.00 0.00 O ATOM 863 CB THR A 64 16.568 2.777 -4.970 1.00 0.00 C ATOM 864 OG1 THR A 64 16.523 2.436 -3.580 1.00 0.00 O ATOM 865 CG2 THR A 64 15.332 2.232 -5.671 1.00 0.00 C ATOM 0 H THR A 64 17.109 0.343 -5.032 1.00 0.00 H new ATOM 0 HA THR A 64 17.870 2.482 -6.667 1.00 0.00 H new ATOM 0 HB THR A 64 16.579 3.862 -5.077 1.00 0.00 H new ATOM 0 HG1 THR A 64 16.897 1.539 -3.451 1.00 0.00 H new ATOM 0 HG21 THR A 64 14.437 2.642 -5.202 1.00 0.00 H new ATOM 0 HG22 THR A 64 15.354 2.518 -6.723 1.00 0.00 H new ATOM 0 HG23 THR A 64 15.318 1.145 -5.591 1.00 0.00 H new ATOM 873 N LEU A 65 19.440 2.254 -3.778 1.00 0.00 N ATOM 874 CA LEU A 65 20.583 2.744 -3.016 1.00 0.00 C ATOM 875 C LEU A 65 21.880 2.556 -3.797 1.00 0.00 C ATOM 876 O LEU A 65 22.710 3.461 -3.866 1.00 0.00 O ATOM 877 CB LEU A 65 20.673 2.019 -1.672 1.00 0.00 C ATOM 878 CG LEU A 65 19.444 2.122 -0.769 1.00 0.00 C ATOM 879 CD1 LEU A 65 19.489 1.060 0.319 1.00 0.00 C ATOM 880 CD2 LEU A 65 19.348 3.512 -0.156 1.00 0.00 C ATOM 0 H LEU A 65 18.972 1.448 -3.365 1.00 0.00 H new ATOM 0 HA LEU A 65 20.440 3.810 -2.838 1.00 0.00 H new ATOM 0 HB2 LEU A 65 20.871 0.964 -1.864 1.00 0.00 H new ATOM 0 HB3 LEU A 65 21.532 2.411 -1.128 1.00 0.00 H new ATOM 0 HG LEU A 65 18.555 1.952 -1.377 1.00 0.00 H new ATOM 0 HD11 LEU A 65 18.606 1.149 0.952 1.00 0.00 H new ATOM 0 HD12 LEU A 65 19.509 0.071 -0.139 1.00 0.00 H new ATOM 0 HD13 LEU A 65 20.385 1.198 0.925 1.00 0.00 H new ATOM 0 HD21 LEU A 65 18.467 3.567 0.484 1.00 0.00 H new ATOM 0 HD22 LEU A 65 20.241 3.710 0.437 1.00 0.00 H new ATOM 0 HD23 LEU A 65 19.267 4.255 -0.950 1.00 0.00 H new ATOM 892 N GLU A 66 22.045 1.374 -4.384 1.00 0.00 N ATOM 893 CA GLU A 66 23.240 1.069 -5.161 1.00 0.00 C ATOM 894 C GLU A 66 23.730 2.303 -5.913 1.00 0.00 C ATOM 895 O GLU A 66 24.933 2.536 -6.027 1.00 0.00 O ATOM 896 CB GLU A 66 22.957 -0.065 -6.148 1.00 0.00 C ATOM 897 CG GLU A 66 22.544 0.418 -7.528 1.00 0.00 C ATOM 898 CD GLU A 66 23.706 0.989 -8.318 1.00 0.00 C ATOM 899 OE1 GLU A 66 24.823 0.442 -8.208 1.00 0.00 O ATOM 900 OE2 GLU A 66 23.498 1.982 -9.046 1.00 0.00 O ATOM 0 H GLU A 66 21.367 0.614 -4.336 1.00 0.00 H new ATOM 0 HA GLU A 66 24.021 0.753 -4.470 1.00 0.00 H new ATOM 0 HB2 GLU A 66 23.849 -0.685 -6.241 1.00 0.00 H new ATOM 0 HB3 GLU A 66 22.168 -0.699 -5.743 1.00 0.00 H new ATOM 0 HG2 GLU A 66 22.105 -0.411 -8.083 1.00 0.00 H new ATOM 0 HG3 GLU A 66 21.770 1.179 -7.426 1.00 0.00 H new ATOM 907 N SER A 67 22.788 3.089 -6.426 1.00 0.00 N ATOM 908 CA SER A 67 23.123 4.297 -7.171 1.00 0.00 C ATOM 909 C SER A 67 23.790 5.327 -6.265 1.00 0.00 C ATOM 910 O SER A 67 23.279 5.651 -5.193 1.00 0.00 O ATOM 911 CB SER A 67 21.866 4.895 -7.805 1.00 0.00 C ATOM 912 OG SER A 67 21.589 4.291 -9.056 1.00 0.00 O ATOM 0 H SER A 67 21.787 2.911 -6.339 1.00 0.00 H new ATOM 0 HA SER A 67 23.825 4.025 -7.960 1.00 0.00 H new ATOM 0 HB2 SER A 67 21.017 4.758 -7.136 1.00 0.00 H new ATOM 0 HB3 SER A 67 21.997 5.969 -7.937 1.00 0.00 H new ATOM 0 HG SER A 67 22.141 3.488 -9.161 1.00 0.00 H new ATOM 918 N GLY A 68 24.935 5.840 -6.704 1.00 0.00 N ATOM 919 CA GLY A 68 25.654 6.828 -5.922 1.00 0.00 C ATOM 920 C GLY A 68 26.920 6.269 -5.303 1.00 0.00 C ATOM 921 O GLY A 68 26.899 5.258 -4.601 1.00 0.00 O ATOM 0 H GLY A 68 25.378 5.589 -7.588 1.00 0.00 H new ATOM 0 HA2 GLY A 68 25.908 7.676 -6.558 1.00 0.00 H new ATOM 0 HA3 GLY A 68 25.004 7.206 -5.133 1.00 0.00 H new ATOM 925 N PRO A 69 28.055 6.934 -5.566 1.00 0.00 N ATOM 926 CA PRO A 69 29.358 6.514 -5.040 1.00 0.00 C ATOM 927 C PRO A 69 29.469 6.722 -3.534 1.00 0.00 C ATOM 928 O PRO A 69 30.537 6.539 -2.950 1.00 0.00 O ATOM 929 CB PRO A 69 30.346 7.419 -5.780 1.00 0.00 C ATOM 930 CG PRO A 69 29.556 8.629 -6.142 1.00 0.00 C ATOM 931 CD PRO A 69 28.154 8.146 -6.396 1.00 0.00 C ATOM 0 HA PRO A 69 29.537 5.450 -5.193 1.00 0.00 H new ATOM 0 HB2 PRO A 69 31.196 7.676 -5.148 1.00 0.00 H new ATOM 0 HB3 PRO A 69 30.745 6.927 -6.667 1.00 0.00 H new ATOM 0 HG2 PRO A 69 29.576 9.364 -5.337 1.00 0.00 H new ATOM 0 HG3 PRO A 69 29.968 9.114 -7.027 1.00 0.00 H new ATOM 0 HD2 PRO A 69 27.414 8.892 -6.108 1.00 0.00 H new ATOM 0 HD3 PRO A 69 27.990 7.925 -7.451 1.00 0.00 H new ATOM 939 N SER A 70 28.360 7.106 -2.910 1.00 0.00 N ATOM 940 CA SER A 70 28.334 7.342 -1.472 1.00 0.00 C ATOM 941 C SER A 70 28.403 6.026 -0.704 1.00 0.00 C ATOM 942 O SER A 70 29.155 5.896 0.262 1.00 0.00 O ATOM 943 CB SER A 70 27.068 8.108 -1.082 1.00 0.00 C ATOM 944 OG SER A 70 25.930 7.264 -1.118 1.00 0.00 O ATOM 0 H SER A 70 27.467 7.260 -3.379 1.00 0.00 H new ATOM 0 HA SER A 70 29.207 7.941 -1.211 1.00 0.00 H new ATOM 0 HB2 SER A 70 27.185 8.524 -0.081 1.00 0.00 H new ATOM 0 HB3 SER A 70 26.923 8.948 -1.762 1.00 0.00 H new ATOM 0 HG SER A 70 25.134 7.776 -0.863 1.00 0.00 H new ATOM 950 N SER A 71 27.611 5.051 -1.141 1.00 0.00 N ATOM 951 CA SER A 71 27.578 3.745 -0.493 1.00 0.00 C ATOM 952 C SER A 71 27.326 3.887 1.005 1.00 0.00 C ATOM 953 O SER A 71 27.936 3.194 1.817 1.00 0.00 O ATOM 954 CB SER A 71 28.893 3.000 -0.732 1.00 0.00 C ATOM 955 OG SER A 71 29.909 3.465 0.140 1.00 0.00 O ATOM 0 H SER A 71 26.984 5.141 -1.941 1.00 0.00 H new ATOM 0 HA SER A 71 26.759 3.172 -0.928 1.00 0.00 H new ATOM 0 HB2 SER A 71 28.741 1.931 -0.581 1.00 0.00 H new ATOM 0 HB3 SER A 71 29.208 3.135 -1.767 1.00 0.00 H new ATOM 0 HG SER A 71 29.711 4.385 0.412 1.00 0.00 H new ATOM 961 N GLY A 72 26.421 4.794 1.363 1.00 0.00 N ATOM 962 CA GLY A 72 26.104 5.012 2.762 1.00 0.00 C ATOM 963 C GLY A 72 24.701 4.558 3.116 1.00 0.00 C ATOM 964 O GLY A 72 23.818 4.621 2.262 1.00 0.00 O ATOM 0 H GLY A 72 25.903 5.381 0.709 1.00 0.00 H new ATOM 0 HA2 GLY A 72 26.823 4.477 3.382 1.00 0.00 H new ATOM 0 HA3 GLY A 72 26.209 6.072 2.994 1.00 0.00 H new TER 968 GLY A 72 HETATM 969 ZN ZN A 201 -7.886 -1.449 -6.042 1.00 0.00 ZN HETATM 970 ZN ZN A 401 10.174 -3.391 -6.818 1.00 0.00 ZN