USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 472 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 11 TYR OH : rot -83:sc= 1.07 USER MOD Set 1.2: A 16 GLN : amide:sc= -1.96! C(o=-0.9!,f=-6.2!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -123:sc= 1.34 (180deg=-0.363) USER MOD Single : A 9 ASN : amide:sc= 0.0982 X(o=0.098,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 ASN :FLIP amide:sc= 0.617 F(o=-1.4,f=0.62) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -155:sc= -2.49! (180deg=-5.75!) USER MOD Single : A 26 SER OG : rot -13:sc= 0.532! USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= 0.688 K(o=0.69,f=-0.76) USER MOD Single : A 52 THR OG1 : rot 180:sc= -0.149 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= -3.1! (180deg=-3.1!) USER MOD Single : A 59 HIS :FLIP no HD1:sc= -1.1 F(o=-3!,f=-1.1) USER MOD Single : A 60 HIS : no HD1:sc= -0.577 K(o=-0.58,f=-1.3) USER MOD Single : A 61 HIS : no HE2:sc= -0.904 K(o=-0.9,f=-6.9!) USER MOD Single : A 62 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 63 HIS : no HD1:sc= -0.0751 X(o=-0.075,f=0) USER MOD Single : A 64 HIS :FLIP no HD1:sc= -0.0997 F(o=-0.71,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 39.682 -6.518 7.876 1.00 1.00 N ATOM 2 CA MET A 1 38.962 -5.369 7.261 1.00 1.00 C ATOM 3 C MET A 1 39.975 -4.376 6.702 1.00 1.00 C ATOM 4 O MET A 1 41.162 -4.684 6.591 1.00 1.00 O ATOM 5 CB MET A 1 38.096 -4.687 8.324 1.00 1.00 C ATOM 6 CG MET A 1 37.117 -5.703 8.915 1.00 1.00 C ATOM 7 SD MET A 1 37.898 -6.552 10.310 1.00 1.00 S ATOM 8 CE MET A 1 36.560 -7.726 10.639 1.00 1.00 C ATOM 0 H1 MET A 1 39.371 -7.403 7.427 1.00 1.00 H new ATOM 0 H2 MET A 1 40.706 -6.401 7.737 1.00 1.00 H new ATOM 0 H3 MET A 1 39.473 -6.554 8.894 1.00 1.00 H new ATOM 0 HA MET A 1 38.325 -5.724 6.451 1.00 1.00 H new ATOM 0 HB2 MET A 1 38.726 -4.274 9.111 1.00 1.00 H new ATOM 0 HB3 MET A 1 37.549 -3.854 7.883 1.00 1.00 H new ATOM 0 HG2 MET A 1 36.208 -5.199 9.245 1.00 1.00 H new ATOM 0 HG3 MET A 1 36.823 -6.426 8.154 1.00 1.00 H new ATOM 0 HE1 MET A 1 36.834 -8.364 11.480 1.00 1.00 H new ATOM 0 HE2 MET A 1 35.648 -7.180 10.880 1.00 1.00 H new ATOM 0 HE3 MET A 1 36.392 -8.342 9.756 1.00 1.00 H new ATOM 20 N GLU A 2 39.500 -3.187 6.349 1.00 1.00 N ATOM 21 CA GLU A 2 40.375 -2.157 5.802 1.00 1.00 C ATOM 22 C GLU A 2 40.997 -2.625 4.490 1.00 1.00 C ATOM 23 O GLU A 2 42.184 -2.409 4.243 1.00 1.00 O ATOM 24 CB GLU A 2 41.481 -1.824 6.805 1.00 1.00 C ATOM 25 CG GLU A 2 41.977 -0.397 6.563 1.00 1.00 C ATOM 26 CD GLU A 2 41.131 0.591 7.358 1.00 1.00 C ATOM 27 OE1 GLU A 2 41.167 0.526 8.576 1.00 1.00 O ATOM 28 OE2 GLU A 2 40.458 1.399 6.738 1.00 1.00 O ATOM 0 H GLU A 2 38.521 -2.914 6.431 1.00 1.00 H new ATOM 0 HA GLU A 2 39.780 -1.264 5.610 1.00 1.00 H new ATOM 0 HB2 GLU A 2 41.105 -1.922 7.823 1.00 1.00 H new ATOM 0 HB3 GLU A 2 42.305 -2.529 6.701 1.00 1.00 H new ATOM 0 HG2 GLU A 2 43.023 -0.312 6.857 1.00 1.00 H new ATOM 0 HG3 GLU A 2 41.925 -0.160 5.500 1.00 1.00 H new ATOM 35 N GLU A 3 40.190 -3.268 3.653 1.00 1.00 N ATOM 36 CA GLU A 3 40.672 -3.763 2.370 1.00 1.00 C ATOM 37 C GLU A 3 41.550 -2.717 1.688 1.00 1.00 C ATOM 38 O GLU A 3 41.521 -1.541 2.046 1.00 1.00 O ATOM 39 CB GLU A 3 39.489 -4.108 1.464 1.00 1.00 C ATOM 40 CG GLU A 3 39.180 -5.602 1.573 1.00 1.00 C ATOM 41 CD GLU A 3 37.953 -5.943 0.734 1.00 1.00 C ATOM 42 OE1 GLU A 3 37.048 -5.126 0.684 1.00 1.00 O ATOM 43 OE2 GLU A 3 37.936 -7.017 0.155 1.00 1.00 O ATOM 0 H GLU A 3 39.205 -3.458 3.839 1.00 1.00 H new ATOM 0 HA GLU A 3 41.266 -4.660 2.548 1.00 1.00 H new ATOM 0 HB2 GLU A 3 38.615 -3.523 1.751 1.00 1.00 H new ATOM 0 HB3 GLU A 3 39.721 -3.848 0.431 1.00 1.00 H new ATOM 0 HG2 GLU A 3 40.036 -6.185 1.233 1.00 1.00 H new ATOM 0 HG3 GLU A 3 39.005 -5.871 2.615 1.00 1.00 H new ATOM 50 N GLY A 4 42.329 -3.156 0.705 1.00 1.00 N ATOM 51 CA GLY A 4 43.211 -2.249 -0.021 1.00 1.00 C ATOM 52 C GLY A 4 44.545 -2.918 -0.330 1.00 1.00 C ATOM 53 O GLY A 4 45.005 -2.911 -1.472 1.00 1.00 O ATOM 0 H GLY A 4 42.368 -4.127 0.394 1.00 1.00 H new ATOM 0 HA2 GLY A 4 42.733 -1.936 -0.949 1.00 1.00 H new ATOM 0 HA3 GLY A 4 43.379 -1.349 0.570 1.00 1.00 H new ATOM 57 N GLY A 5 45.163 -3.497 0.695 1.00 1.00 N ATOM 58 CA GLY A 5 46.445 -4.168 0.520 1.00 1.00 C ATOM 59 C GLY A 5 47.380 -3.872 1.688 1.00 1.00 C ATOM 60 O GLY A 5 47.475 -2.732 2.145 1.00 1.00 O ATOM 0 H GLY A 5 44.800 -3.515 1.648 1.00 1.00 H new ATOM 0 HA2 GLY A 5 46.288 -5.244 0.438 1.00 1.00 H new ATOM 0 HA3 GLY A 5 46.906 -3.841 -0.412 1.00 1.00 H new ATOM 64 N ASP A 6 48.066 -4.904 2.167 1.00 1.00 N ATOM 65 CA ASP A 6 48.990 -4.741 3.284 1.00 1.00 C ATOM 66 C ASP A 6 50.059 -3.705 2.949 1.00 1.00 C ATOM 67 O ASP A 6 50.892 -3.364 3.789 1.00 1.00 O ATOM 68 CB ASP A 6 49.658 -6.079 3.608 1.00 1.00 C ATOM 69 CG ASP A 6 50.006 -6.141 5.091 1.00 1.00 C ATOM 70 OD1 ASP A 6 50.752 -5.288 5.542 1.00 1.00 O ATOM 71 OD2 ASP A 6 49.521 -7.043 5.756 1.00 1.00 O ATOM 0 H ASP A 6 48.001 -5.855 1.803 1.00 1.00 H new ATOM 0 HA ASP A 6 48.426 -4.397 4.151 1.00 1.00 H new ATOM 0 HB2 ASP A 6 48.991 -6.901 3.348 1.00 1.00 H new ATOM 0 HB3 ASP A 6 50.560 -6.199 3.009 1.00 1.00 H new ATOM 76 N PHE A 7 50.028 -3.208 1.717 1.00 1.00 N ATOM 77 CA PHE A 7 50.999 -2.210 1.281 1.00 1.00 C ATOM 78 C PHE A 7 50.904 -0.957 2.145 1.00 1.00 C ATOM 79 O PHE A 7 51.868 -0.572 2.806 1.00 1.00 O ATOM 80 CB PHE A 7 50.751 -1.845 -0.182 1.00 1.00 C ATOM 81 CG PHE A 7 52.049 -1.927 -0.950 1.00 1.00 C ATOM 82 CD1 PHE A 7 52.545 -3.172 -1.354 1.00 1.00 C ATOM 83 CD2 PHE A 7 52.757 -0.758 -1.256 1.00 1.00 C ATOM 84 CE1 PHE A 7 53.748 -3.249 -2.065 1.00 1.00 C ATOM 85 CE2 PHE A 7 53.961 -0.836 -1.967 1.00 1.00 C ATOM 86 CZ PHE A 7 54.456 -2.081 -2.371 1.00 1.00 C ATOM 0 H PHE A 7 49.347 -3.477 1.007 1.00 1.00 H new ATOM 0 HA PHE A 7 51.998 -2.633 1.384 1.00 1.00 H new ATOM 0 HB2 PHE A 7 50.016 -2.522 -0.617 1.00 1.00 H new ATOM 0 HB3 PHE A 7 50.338 -0.839 -0.252 1.00 1.00 H new ATOM 0 HD1 PHE A 7 51.999 -4.073 -1.117 1.00 1.00 H new ATOM 0 HD2 PHE A 7 52.375 0.203 -0.944 1.00 1.00 H new ATOM 0 HE1 PHE A 7 54.130 -4.210 -2.378 1.00 1.00 H new ATOM 0 HE2 PHE A 7 54.508 0.065 -2.204 1.00 1.00 H new ATOM 0 HZ PHE A 7 55.385 -2.141 -2.919 1.00 1.00 H new ATOM 96 N ASP A 8 49.734 -0.325 2.135 1.00 1.00 N ATOM 97 CA ASP A 8 49.524 0.884 2.922 1.00 1.00 C ATOM 98 C ASP A 8 49.826 0.625 4.394 1.00 1.00 C ATOM 99 O ASP A 8 49.009 0.051 5.113 1.00 1.00 O ATOM 100 CB ASP A 8 48.078 1.360 2.771 1.00 1.00 C ATOM 101 CG ASP A 8 47.751 1.579 1.298 1.00 1.00 C ATOM 102 OD1 ASP A 8 48.315 2.490 0.715 1.00 1.00 O ATOM 103 OD2 ASP A 8 46.941 0.832 0.775 1.00 1.00 O ATOM 0 H ASP A 8 48.923 -0.627 1.595 1.00 1.00 H new ATOM 0 HA ASP A 8 50.201 1.656 2.555 1.00 1.00 H new ATOM 0 HB2 ASP A 8 47.398 0.623 3.197 1.00 1.00 H new ATOM 0 HB3 ASP A 8 47.932 2.287 3.326 1.00 1.00 H new ATOM 108 N ASN A 9 51.004 1.054 4.835 1.00 1.00 N ATOM 109 CA ASN A 9 51.404 0.863 6.224 1.00 1.00 C ATOM 110 C ASN A 9 52.244 2.041 6.707 1.00 1.00 C ATOM 111 O ASN A 9 52.096 2.497 7.842 1.00 1.00 O ATOM 112 CB ASN A 9 52.209 -0.431 6.363 1.00 1.00 C ATOM 113 CG ASN A 9 52.524 -0.695 7.832 1.00 1.00 C ATOM 114 OD1 ASN A 9 51.652 -1.126 8.586 1.00 1.00 O ATOM 115 ND2 ASN A 9 53.725 -0.459 8.285 1.00 1.00 N ATOM 0 H ASN A 9 51.694 1.533 4.256 1.00 1.00 H new ATOM 0 HA ASN A 9 50.504 0.798 6.835 1.00 1.00 H new ATOM 0 HB2 ASN A 9 51.645 -1.266 5.948 1.00 1.00 H new ATOM 0 HB3 ASN A 9 53.134 -0.356 5.792 1.00 1.00 H new ATOM 0 HD21 ASN A 9 53.943 -0.632 9.266 1.00 1.00 H new ATOM 0 HD22 ASN A 9 54.446 -0.102 7.658 1.00 1.00 H new ATOM 122 N TYR A 10 53.125 2.528 5.840 1.00 1.00 N ATOM 123 CA TYR A 10 53.983 3.654 6.189 1.00 1.00 C ATOM 124 C TYR A 10 53.376 4.964 5.697 1.00 1.00 C ATOM 125 O TYR A 10 53.189 5.903 6.471 1.00 1.00 O ATOM 126 CB TYR A 10 55.369 3.466 5.570 1.00 1.00 C ATOM 127 CG TYR A 10 55.609 1.999 5.307 1.00 1.00 C ATOM 128 CD1 TYR A 10 55.175 1.423 4.107 1.00 1.00 C ATOM 129 CD2 TYR A 10 56.264 1.214 6.263 1.00 1.00 C ATOM 130 CE1 TYR A 10 55.397 0.062 3.863 1.00 1.00 C ATOM 131 CE2 TYR A 10 56.486 -0.147 6.020 1.00 1.00 C ATOM 132 CZ TYR A 10 56.053 -0.722 4.820 1.00 1.00 C ATOM 133 OH TYR A 10 56.272 -2.064 4.580 1.00 1.00 O ATOM 0 H TYR A 10 53.263 2.164 4.897 1.00 1.00 H new ATOM 0 HA TYR A 10 54.073 3.695 7.274 1.00 1.00 H new ATOM 0 HB2 TYR A 10 55.443 4.030 4.640 1.00 1.00 H new ATOM 0 HB3 TYR A 10 56.134 3.856 6.241 1.00 1.00 H new ATOM 0 HD1 TYR A 10 54.669 2.028 3.369 1.00 1.00 H new ATOM 0 HD2 TYR A 10 56.598 1.658 7.189 1.00 1.00 H new ATOM 0 HE1 TYR A 10 55.062 -0.383 2.937 1.00 1.00 H new ATOM 0 HE2 TYR A 10 56.991 -0.752 6.758 1.00 1.00 H new ATOM 0 HH TYR A 10 56.740 -2.461 5.344 1.00 1.00 H new ATOM 143 N TYR A 11 53.070 5.019 4.404 1.00 1.00 N ATOM 144 CA TYR A 11 52.483 6.219 3.820 1.00 1.00 C ATOM 145 C TYR A 11 53.356 7.437 4.109 1.00 1.00 C ATOM 146 O TYR A 11 54.277 7.746 3.353 1.00 1.00 O ATOM 147 CB TYR A 11 51.082 6.447 4.388 1.00 1.00 C ATOM 148 CG TYR A 11 50.530 7.750 3.862 1.00 1.00 C ATOM 149 CD1 TYR A 11 50.102 7.842 2.533 1.00 1.00 C ATOM 150 CD2 TYR A 11 50.446 8.866 4.704 1.00 1.00 C ATOM 151 CE1 TYR A 11 49.589 9.051 2.044 1.00 1.00 C ATOM 152 CE2 TYR A 11 49.935 10.073 4.215 1.00 1.00 C ATOM 153 CZ TYR A 11 49.506 10.166 2.886 1.00 1.00 C ATOM 154 OH TYR A 11 49.001 11.358 2.405 1.00 1.00 O ATOM 0 H TYR A 11 53.217 4.253 3.746 1.00 1.00 H new ATOM 0 HA TYR A 11 52.418 6.080 2.741 1.00 1.00 H new ATOM 0 HB2 TYR A 11 50.426 5.623 4.108 1.00 1.00 H new ATOM 0 HB3 TYR A 11 51.119 6.469 5.477 1.00 1.00 H new ATOM 0 HD1 TYR A 11 50.167 6.981 1.884 1.00 1.00 H new ATOM 0 HD2 TYR A 11 50.775 8.795 5.730 1.00 1.00 H new ATOM 0 HE1 TYR A 11 49.258 9.122 1.018 1.00 1.00 H new ATOM 0 HE2 TYR A 11 49.871 10.934 4.864 1.00 1.00 H new ATOM 0 HH TYR A 11 49.708 11.847 1.935 1.00 1.00 H new ATOM 164 N GLY A 12 53.059 8.125 5.207 1.00 1.00 N ATOM 165 CA GLY A 12 53.822 9.307 5.587 1.00 1.00 C ATOM 166 C GLY A 12 55.201 8.920 6.110 1.00 1.00 C ATOM 167 O GLY A 12 55.548 9.219 7.252 1.00 1.00 O ATOM 0 H GLY A 12 52.300 7.886 5.845 1.00 1.00 H new ATOM 0 HA2 GLY A 12 53.927 9.969 4.727 1.00 1.00 H new ATOM 0 HA3 GLY A 12 53.281 9.863 6.353 1.00 1.00 H new ATOM 171 N ALA A 13 55.982 8.254 5.267 1.00 1.00 N ATOM 172 CA ALA A 13 57.322 7.830 5.656 1.00 1.00 C ATOM 173 C ALA A 13 58.353 8.883 5.263 1.00 1.00 C ATOM 174 O ALA A 13 59.016 8.763 4.232 1.00 1.00 O ATOM 175 CB ALA A 13 57.667 6.503 4.981 1.00 1.00 C ATOM 0 H ALA A 13 55.713 7.998 4.317 1.00 1.00 H new ATOM 0 HA ALA A 13 57.341 7.704 6.738 1.00 1.00 H new ATOM 0 HB1 ALA A 13 58.669 6.194 5.277 1.00 1.00 H new ATOM 0 HB2 ALA A 13 56.948 5.742 5.285 1.00 1.00 H new ATOM 0 HB3 ALA A 13 57.630 6.625 3.898 1.00 1.00 H new ATOM 181 N ASP A 14 58.482 9.915 6.090 1.00 1.00 N ATOM 182 CA ASP A 14 59.436 10.983 5.818 1.00 1.00 C ATOM 183 C ASP A 14 59.354 11.414 4.358 1.00 1.00 C ATOM 184 O ASP A 14 60.266 12.058 3.839 1.00 1.00 O ATOM 185 CB ASP A 14 60.854 10.510 6.136 1.00 1.00 C ATOM 186 CG ASP A 14 61.729 11.700 6.515 1.00 1.00 C ATOM 187 OD1 ASP A 14 61.429 12.796 6.068 1.00 1.00 O ATOM 188 OD2 ASP A 14 62.686 11.499 7.244 1.00 1.00 O ATOM 0 H ASP A 14 57.943 10.034 6.947 1.00 1.00 H new ATOM 0 HA ASP A 14 59.189 11.836 6.450 1.00 1.00 H new ATOM 0 HB2 ASP A 14 60.831 9.790 6.954 1.00 1.00 H new ATOM 0 HB3 ASP A 14 61.277 9.997 5.272 1.00 1.00 H new ATOM 193 N ASN A 15 58.256 11.055 3.701 1.00 1.00 N ATOM 194 CA ASN A 15 58.065 11.410 2.300 1.00 1.00 C ATOM 195 C ASN A 15 57.120 12.600 2.176 1.00 1.00 C ATOM 196 O ASN A 15 57.443 13.598 1.532 1.00 1.00 O ATOM 197 CB ASN A 15 57.492 10.217 1.532 1.00 1.00 C ATOM 198 CG ASN A 15 58.624 9.316 1.049 1.00 1.00 C ATOM 199 OD1 ASN A 15 59.004 9.373 -0.198 1.00 1.00 O flip ATOM 200 ND2 ASN A 15 59.176 8.540 1.829 1.00 1.00 N flip ATOM 0 H ASN A 15 57.490 10.522 4.113 1.00 1.00 H new ATOM 0 HA ASN A 15 59.032 11.682 1.877 1.00 1.00 H new ATOM 0 HB2 ASN A 15 56.815 9.652 2.173 1.00 1.00 H new ATOM 0 HB3 ASN A 15 56.907 10.568 0.682 1.00 1.00 H new ATOM 0 HD21 ASN A 15 58.877 8.498 2.803 1.00 1.00 H new ATOM 0 HD22 ASN A 15 59.932 7.939 1.501 1.00 1.00 H new ATOM 207 N GLN A 16 55.950 12.486 2.798 1.00 1.00 N ATOM 208 CA GLN A 16 54.962 13.558 2.754 1.00 1.00 C ATOM 209 C GLN A 16 54.945 14.324 4.072 1.00 1.00 C ATOM 210 O GLN A 16 53.882 14.693 4.572 1.00 1.00 O ATOM 211 CB GLN A 16 53.573 12.977 2.480 1.00 1.00 C ATOM 212 CG GLN A 16 53.712 11.662 1.711 1.00 1.00 C ATOM 213 CD GLN A 16 52.387 11.308 1.044 1.00 1.00 C ATOM 214 OE1 GLN A 16 51.322 11.568 1.600 1.00 1.00 O ATOM 215 NE2 GLN A 16 52.391 10.725 -0.124 1.00 1.00 N ATOM 0 H GLN A 16 55.664 11.667 3.335 1.00 1.00 H new ATOM 0 HA GLN A 16 55.233 14.244 1.952 1.00 1.00 H new ATOM 0 HB2 GLN A 16 53.046 12.807 3.419 1.00 1.00 H new ATOM 0 HB3 GLN A 16 52.978 13.686 1.904 1.00 1.00 H new ATOM 0 HG2 GLN A 16 54.495 11.752 0.958 1.00 1.00 H new ATOM 0 HG3 GLN A 16 54.012 10.864 2.390 1.00 1.00 H new ATOM 0 HE21 GLN A 16 53.276 10.510 -0.584 1.00 1.00 H new ATOM 0 HE22 GLN A 16 51.509 10.484 -0.577 1.00 1.00 H new ATOM 224 N SER A 17 56.130 14.561 4.625 1.00 1.00 N ATOM 225 CA SER A 17 56.244 15.285 5.887 1.00 1.00 C ATOM 226 C SER A 17 56.735 16.709 5.645 1.00 1.00 C ATOM 227 O SER A 17 57.924 16.997 5.784 1.00 1.00 O ATOM 228 CB SER A 17 57.216 14.560 6.818 1.00 1.00 C ATOM 229 OG SER A 17 56.490 13.669 7.653 1.00 1.00 O ATOM 0 H SER A 17 57.019 14.265 4.223 1.00 1.00 H new ATOM 0 HA SER A 17 55.259 15.326 6.351 1.00 1.00 H new ATOM 0 HB2 SER A 17 57.954 14.010 6.235 1.00 1.00 H new ATOM 0 HB3 SER A 17 57.763 15.282 7.425 1.00 1.00 H new ATOM 0 HG SER A 17 57.111 13.201 8.250 1.00 1.00 H new ATOM 235 N GLU A 18 55.814 17.594 5.282 1.00 1.00 N ATOM 236 CA GLU A 18 56.165 18.986 5.022 1.00 1.00 C ATOM 237 C GLU A 18 57.402 19.070 4.135 1.00 1.00 C ATOM 238 O GLU A 18 58.301 19.873 4.381 1.00 1.00 O ATOM 239 CB GLU A 18 56.430 19.710 6.343 1.00 1.00 C ATOM 240 CG GLU A 18 56.293 21.220 6.135 1.00 1.00 C ATOM 241 CD GLU A 18 57.323 21.959 6.982 1.00 1.00 C ATOM 242 OE1 GLU A 18 57.545 21.542 8.107 1.00 1.00 O ATOM 243 OE2 GLU A 18 57.874 22.931 6.493 1.00 1.00 O ATOM 0 H GLU A 18 54.825 17.375 5.161 1.00 1.00 H new ATOM 0 HA GLU A 18 55.331 19.463 4.507 1.00 1.00 H new ATOM 0 HB2 GLU A 18 55.726 19.372 7.103 1.00 1.00 H new ATOM 0 HB3 GLU A 18 57.430 19.472 6.706 1.00 1.00 H new ATOM 0 HG2 GLU A 18 56.433 21.464 5.082 1.00 1.00 H new ATOM 0 HG3 GLU A 18 55.288 21.543 6.406 1.00 1.00 H new ATOM 250 N CYS A 19 57.438 18.237 3.100 1.00 1.00 N ATOM 251 CA CYS A 19 58.568 18.226 2.180 1.00 1.00 C ATOM 252 C CYS A 19 58.086 18.029 0.746 1.00 1.00 C ATOM 253 O CYS A 19 58.594 18.659 -0.181 1.00 1.00 O ATOM 254 CB CYS A 19 59.536 17.102 2.554 1.00 1.00 C ATOM 255 SG CYS A 19 61.237 17.710 2.448 1.00 1.00 S ATOM 0 H CYS A 19 56.703 17.565 2.879 1.00 1.00 H new ATOM 0 HA CYS A 19 59.082 19.185 2.252 1.00 1.00 H new ATOM 0 HB2 CYS A 19 59.327 16.749 3.564 1.00 1.00 H new ATOM 0 HB3 CYS A 19 59.400 16.253 1.885 1.00 1.00 H new ATOM 0 HG CYS A 19 62.060 16.756 2.768 1.00 1.00 H new ATOM 261 N GLU A 20 57.102 17.153 0.574 1.00 1.00 N ATOM 262 CA GLU A 20 56.558 16.881 -0.752 1.00 1.00 C ATOM 263 C GLU A 20 55.092 16.469 -0.656 1.00 1.00 C ATOM 264 O GLU A 20 54.553 15.843 -1.569 1.00 1.00 O ATOM 265 CB GLU A 20 57.359 15.766 -1.427 1.00 1.00 C ATOM 266 CG GLU A 20 58.803 16.224 -1.632 1.00 1.00 C ATOM 267 CD GLU A 20 59.520 15.281 -2.593 1.00 1.00 C ATOM 268 OE1 GLU A 20 58.865 14.400 -3.126 1.00 1.00 O ATOM 269 OE2 GLU A 20 60.713 15.453 -2.782 1.00 1.00 O ATOM 0 H GLU A 20 56.667 16.623 1.329 1.00 1.00 H new ATOM 0 HA GLU A 20 56.630 17.792 -1.347 1.00 1.00 H new ATOM 0 HB2 GLU A 20 57.336 14.865 -0.813 1.00 1.00 H new ATOM 0 HB3 GLU A 20 56.908 15.510 -2.386 1.00 1.00 H new ATOM 0 HG2 GLU A 20 58.818 17.240 -2.028 1.00 1.00 H new ATOM 0 HG3 GLU A 20 59.325 16.247 -0.675 1.00 1.00 H new ATOM 276 N TYR A 21 54.452 16.826 0.454 1.00 1.00 N ATOM 277 CA TYR A 21 53.048 16.486 0.653 1.00 1.00 C ATOM 278 C TYR A 21 52.147 17.502 -0.040 1.00 1.00 C ATOM 279 O TYR A 21 50.922 17.388 -0.001 1.00 1.00 O ATOM 280 CB TYR A 21 52.727 16.447 2.150 1.00 1.00 C ATOM 281 CG TYR A 21 52.371 17.834 2.629 1.00 1.00 C ATOM 282 CD1 TYR A 21 53.375 18.796 2.793 1.00 1.00 C ATOM 283 CD2 TYR A 21 51.039 18.158 2.911 1.00 1.00 C ATOM 284 CE1 TYR A 21 53.045 20.082 3.238 1.00 1.00 C ATOM 285 CE2 TYR A 21 50.709 19.443 3.356 1.00 1.00 C ATOM 286 CZ TYR A 21 51.713 20.405 3.520 1.00 1.00 C ATOM 287 OH TYR A 21 51.388 21.673 3.959 1.00 1.00 O ATOM 0 H TYR A 21 54.878 17.345 1.222 1.00 1.00 H new ATOM 0 HA TYR A 21 52.866 15.503 0.218 1.00 1.00 H new ATOM 0 HB2 TYR A 21 51.899 15.763 2.337 1.00 1.00 H new ATOM 0 HB3 TYR A 21 53.585 16.068 2.706 1.00 1.00 H new ATOM 0 HD1 TYR A 21 54.403 18.546 2.576 1.00 1.00 H new ATOM 0 HD2 TYR A 21 50.265 17.415 2.785 1.00 1.00 H new ATOM 0 HE1 TYR A 21 53.819 20.825 3.364 1.00 1.00 H new ATOM 0 HE2 TYR A 21 49.681 19.692 3.573 1.00 1.00 H new ATOM 0 HH TYR A 21 50.421 21.730 4.107 1.00 1.00 H new ATOM 297 N THR A 22 52.762 18.493 -0.678 1.00 1.00 N ATOM 298 CA THR A 22 52.007 19.523 -1.382 1.00 1.00 C ATOM 299 C THR A 22 52.018 19.261 -2.883 1.00 1.00 C ATOM 300 O THR A 22 51.065 19.593 -3.587 1.00 1.00 O ATOM 301 CB THR A 22 52.612 20.900 -1.100 1.00 1.00 C ATOM 302 OG1 THR A 22 53.804 21.055 -1.856 1.00 1.00 O ATOM 303 CG2 THR A 22 52.931 21.022 0.391 1.00 1.00 C ATOM 0 H THR A 22 53.775 18.604 -0.722 1.00 1.00 H new ATOM 0 HA THR A 22 50.977 19.499 -1.026 1.00 1.00 H new ATOM 0 HB THR A 22 51.900 21.676 -1.382 1.00 1.00 H new ATOM 0 HG1 THR A 22 54.192 21.937 -1.678 1.00 1.00 H new ATOM 0 HG21 THR A 22 53.362 22.003 0.592 1.00 1.00 H new ATOM 0 HG22 THR A 22 52.015 20.903 0.970 1.00 1.00 H new ATOM 0 HG23 THR A 22 53.643 20.248 0.675 1.00 1.00 H new ATOM 311 N ASP A 23 53.100 18.659 -3.365 1.00 1.00 N ATOM 312 CA ASP A 23 53.221 18.353 -4.784 1.00 1.00 C ATOM 313 C ASP A 23 51.900 17.818 -5.326 1.00 1.00 C ATOM 314 O ASP A 23 51.642 17.872 -6.528 1.00 1.00 O ATOM 315 CB ASP A 23 54.325 17.316 -5.001 1.00 1.00 C ATOM 316 CG ASP A 23 54.934 17.486 -6.388 1.00 1.00 C ATOM 317 OD1 ASP A 23 55.421 18.568 -6.672 1.00 1.00 O ATOM 318 OD2 ASP A 23 54.903 16.532 -7.148 1.00 1.00 O ATOM 0 H ASP A 23 53.899 18.376 -2.798 1.00 1.00 H new ATOM 0 HA ASP A 23 53.476 19.269 -5.317 1.00 1.00 H new ATOM 0 HB2 ASP A 23 55.097 17.429 -4.240 1.00 1.00 H new ATOM 0 HB3 ASP A 23 53.917 16.311 -4.894 1.00 1.00 H new ATOM 323 N TRP A 24 51.065 17.304 -4.427 1.00 1.00 N ATOM 324 CA TRP A 24 49.770 16.764 -4.821 1.00 1.00 C ATOM 325 C TRP A 24 48.757 16.926 -3.688 1.00 1.00 C ATOM 326 O TRP A 24 48.852 16.266 -2.654 1.00 1.00 O ATOM 327 CB TRP A 24 49.910 15.283 -5.189 1.00 1.00 C ATOM 328 CG TRP A 24 50.185 14.484 -3.956 1.00 1.00 C ATOM 329 CD1 TRP A 24 51.236 14.673 -3.126 1.00 1.00 C ATOM 330 CD2 TRP A 24 49.414 13.382 -3.395 1.00 1.00 C ATOM 331 NE1 TRP A 24 51.160 13.758 -2.092 1.00 1.00 N ATOM 332 CE2 TRP A 24 50.055 12.940 -2.214 1.00 1.00 C ATOM 333 CE3 TRP A 24 48.234 12.729 -3.794 1.00 1.00 C ATOM 334 CZ2 TRP A 24 49.542 11.887 -1.454 1.00 1.00 C ATOM 335 CZ3 TRP A 24 47.714 11.670 -3.032 1.00 1.00 C ATOM 336 CH2 TRP A 24 48.367 11.250 -1.864 1.00 1.00 C ATOM 0 H TRP A 24 51.261 17.251 -3.427 1.00 1.00 H new ATOM 0 HA TRP A 24 49.413 17.316 -5.690 1.00 1.00 H new ATOM 0 HB2 TRP A 24 48.997 14.929 -5.668 1.00 1.00 H new ATOM 0 HB3 TRP A 24 50.719 15.151 -5.908 1.00 1.00 H new ATOM 0 HD1 TRP A 24 52.009 15.417 -3.251 1.00 1.00 H new ATOM 0 HE1 TRP A 24 51.838 13.695 -1.332 1.00 1.00 H new ATOM 0 HE3 TRP A 24 47.724 13.044 -4.692 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 50.049 11.567 -0.556 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 46.807 11.176 -3.347 1.00 1.00 H new ATOM 0 HH2 TRP A 24 47.963 10.435 -1.282 1.00 1.00 H new ATOM 347 N LYS A 25 47.788 17.815 -3.893 1.00 1.00 N ATOM 348 CA LYS A 25 46.760 18.060 -2.886 1.00 1.00 C ATOM 349 C LYS A 25 45.394 17.622 -3.405 1.00 1.00 C ATOM 350 O LYS A 25 44.370 17.855 -2.764 1.00 1.00 O ATOM 351 CB LYS A 25 46.720 19.549 -2.528 1.00 1.00 C ATOM 352 CG LYS A 25 47.755 19.848 -1.437 1.00 1.00 C ATOM 353 CD LYS A 25 47.250 19.354 -0.072 1.00 1.00 C ATOM 354 CE LYS A 25 48.316 18.471 0.583 1.00 1.00 C ATOM 355 NZ LYS A 25 49.527 19.289 0.874 1.00 1.00 N ATOM 0 H LYS A 25 47.693 18.374 -4.741 1.00 1.00 H new ATOM 0 HA LYS A 25 47.003 17.481 -1.995 1.00 1.00 H new ATOM 0 HB2 LYS A 25 46.926 20.151 -3.413 1.00 1.00 H new ATOM 0 HB3 LYS A 25 45.723 19.823 -2.182 1.00 1.00 H new ATOM 0 HG2 LYS A 25 48.700 19.362 -1.680 1.00 1.00 H new ATOM 0 HG3 LYS A 25 47.949 20.920 -1.394 1.00 1.00 H new ATOM 0 HD2 LYS A 25 47.022 20.204 0.572 1.00 1.00 H new ATOM 0 HD3 LYS A 25 46.325 18.792 -0.197 1.00 1.00 H new ATOM 0 HE2 LYS A 25 47.928 18.036 1.504 1.00 1.00 H new ATOM 0 HE3 LYS A 25 48.573 17.643 -0.077 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 50.363 18.671 0.910 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 49.654 20.000 0.126 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 49.411 19.767 1.790 1.00 1.00 H new ATOM 369 N SER A 26 45.390 16.985 -4.573 1.00 1.00 N ATOM 370 CA SER A 26 44.146 16.515 -5.172 1.00 1.00 C ATOM 371 C SER A 26 44.436 15.665 -6.406 1.00 1.00 C ATOM 372 O SER A 26 45.147 16.094 -7.313 1.00 1.00 O ATOM 373 CB SER A 26 43.271 17.705 -5.566 1.00 1.00 C ATOM 374 OG SER A 26 43.646 18.157 -6.860 1.00 1.00 O ATOM 0 H SER A 26 46.228 16.784 -5.119 1.00 1.00 H new ATOM 0 HA SER A 26 43.619 15.906 -4.438 1.00 1.00 H new ATOM 0 HB2 SER A 26 42.220 17.416 -5.560 1.00 1.00 H new ATOM 0 HB3 SER A 26 43.384 18.510 -4.840 1.00 1.00 H new ATOM 0 HG SER A 26 44.503 17.755 -7.111 1.00 1.00 H new ATOM 380 N SER A 27 43.880 14.458 -6.430 1.00 1.00 N ATOM 381 CA SER A 27 44.087 13.554 -7.556 1.00 1.00 C ATOM 382 C SER A 27 42.863 13.542 -8.467 1.00 1.00 C ATOM 383 O SER A 27 42.946 13.139 -9.628 1.00 1.00 O ATOM 384 CB SER A 27 44.360 12.139 -7.047 1.00 1.00 C ATOM 385 OG SER A 27 43.225 11.323 -7.301 1.00 1.00 O ATOM 0 H SER A 27 43.287 14.085 -5.689 1.00 1.00 H new ATOM 0 HA SER A 27 44.946 13.907 -8.126 1.00 1.00 H new ATOM 0 HB2 SER A 27 45.238 11.725 -7.542 1.00 1.00 H new ATOM 0 HB3 SER A 27 44.576 12.159 -5.979 1.00 1.00 H new ATOM 0 HG SER A 27 43.397 10.414 -6.978 1.00 1.00 H new ATOM 391 N GLY A 28 41.729 13.984 -7.934 1.00 1.00 N ATOM 392 CA GLY A 28 40.495 14.016 -8.710 1.00 1.00 C ATOM 393 C GLY A 28 39.645 15.226 -8.336 1.00 1.00 C ATOM 394 O GLY A 28 38.459 15.288 -8.660 1.00 1.00 O ATOM 0 H GLY A 28 41.639 14.322 -6.976 1.00 1.00 H new ATOM 0 HA2 GLY A 28 40.731 14.048 -9.774 1.00 1.00 H new ATOM 0 HA3 GLY A 28 39.928 13.101 -8.536 1.00 1.00 H new ATOM 398 N ALA A 29 40.259 16.186 -7.651 1.00 1.00 N ATOM 399 CA ALA A 29 39.547 17.390 -7.238 1.00 1.00 C ATOM 400 C ALA A 29 38.383 17.034 -6.319 1.00 1.00 C ATOM 401 O ALA A 29 37.379 17.744 -6.270 1.00 1.00 O ATOM 402 CB ALA A 29 39.021 18.133 -8.467 1.00 1.00 C ATOM 0 H ALA A 29 41.240 16.155 -7.372 1.00 1.00 H new ATOM 0 HA ALA A 29 40.241 18.032 -6.695 1.00 1.00 H new ATOM 0 HB1 ALA A 29 38.491 19.031 -8.150 1.00 1.00 H new ATOM 0 HB2 ALA A 29 39.857 18.413 -9.108 1.00 1.00 H new ATOM 0 HB3 ALA A 29 38.340 17.486 -9.020 1.00 1.00 H new ATOM 408 N LEU A 30 38.526 15.930 -5.593 1.00 1.00 N ATOM 409 CA LEU A 30 37.481 15.485 -4.677 1.00 1.00 C ATOM 410 C LEU A 30 38.085 15.060 -3.343 1.00 1.00 C ATOM 411 O LEU A 30 37.482 15.253 -2.288 1.00 1.00 O ATOM 412 CB LEU A 30 36.712 14.312 -5.289 1.00 1.00 C ATOM 413 CG LEU A 30 37.677 13.161 -5.576 1.00 1.00 C ATOM 414 CD1 LEU A 30 37.502 12.069 -4.518 1.00 1.00 C ATOM 415 CD2 LEU A 30 37.379 12.580 -6.960 1.00 1.00 C ATOM 0 H LEU A 30 39.350 15.330 -5.620 1.00 1.00 H new ATOM 0 HA LEU A 30 36.797 16.316 -4.505 1.00 1.00 H new ATOM 0 HB2 LEU A 30 35.929 13.982 -4.607 1.00 1.00 H new ATOM 0 HB3 LEU A 30 36.221 14.627 -6.210 1.00 1.00 H new ATOM 0 HG LEU A 30 38.702 13.532 -5.548 1.00 1.00 H new ATOM 0 HD11 LEU A 30 38.190 11.249 -4.724 1.00 1.00 H new ATOM 0 HD12 LEU A 30 37.713 12.481 -3.531 1.00 1.00 H new ATOM 0 HD13 LEU A 30 36.478 11.698 -4.544 1.00 1.00 H new ATOM 0 HD21 LEU A 30 38.066 11.759 -7.166 1.00 1.00 H new ATOM 0 HD22 LEU A 30 36.354 12.210 -6.986 1.00 1.00 H new ATOM 0 HD23 LEU A 30 37.504 13.356 -7.715 1.00 1.00 H new ATOM 427 N ILE A 31 39.280 14.480 -3.397 1.00 1.00 N ATOM 428 CA ILE A 31 39.956 14.031 -2.186 1.00 1.00 C ATOM 429 C ILE A 31 39.943 15.119 -1.103 1.00 1.00 C ATOM 430 O ILE A 31 39.406 14.893 -0.019 1.00 1.00 O ATOM 431 CB ILE A 31 41.394 13.607 -2.502 1.00 1.00 C ATOM 432 CG1 ILE A 31 41.389 12.170 -3.029 1.00 1.00 C ATOM 433 CG2 ILE A 31 42.243 13.673 -1.229 1.00 1.00 C ATOM 434 CD1 ILE A 31 42.564 11.973 -3.987 1.00 1.00 C ATOM 0 H ILE A 31 39.797 14.311 -4.260 1.00 1.00 H new ATOM 0 HA ILE A 31 39.413 13.169 -1.800 1.00 1.00 H new ATOM 0 HB ILE A 31 41.813 14.277 -3.252 1.00 1.00 H new ATOM 0 HG12 ILE A 31 41.461 11.467 -2.199 1.00 1.00 H new ATOM 0 HG13 ILE A 31 40.450 11.963 -3.542 1.00 1.00 H new ATOM 0 HG21 ILE A 31 43.265 13.371 -1.457 1.00 1.00 H new ATOM 0 HG22 ILE A 31 42.243 14.693 -0.844 1.00 1.00 H new ATOM 0 HG23 ILE A 31 41.826 13.002 -0.478 1.00 1.00 H new ATOM 0 HD11 ILE A 31 42.560 10.950 -4.362 1.00 1.00 H new ATOM 0 HD12 ILE A 31 42.472 12.666 -4.823 1.00 1.00 H new ATOM 0 HD13 ILE A 31 43.499 12.163 -3.460 1.00 1.00 H new ATOM 446 N PRO A 32 40.506 16.286 -1.352 1.00 1.00 N ATOM 447 CA PRO A 32 40.522 17.384 -0.340 1.00 1.00 C ATOM 448 C PRO A 32 39.136 17.650 0.240 1.00 1.00 C ATOM 449 O PRO A 32 38.988 18.422 1.189 1.00 1.00 O ATOM 450 CB PRO A 32 41.035 18.611 -1.110 1.00 1.00 C ATOM 451 CG PRO A 32 41.050 18.222 -2.553 1.00 1.00 C ATOM 452 CD PRO A 32 41.183 16.704 -2.590 1.00 1.00 C ATOM 0 HA PRO A 32 41.149 17.130 0.515 1.00 1.00 H new ATOM 0 HB2 PRO A 32 40.387 19.472 -0.946 1.00 1.00 H new ATOM 0 HB3 PRO A 32 42.032 18.893 -0.773 1.00 1.00 H new ATOM 0 HG2 PRO A 32 40.135 18.544 -3.051 1.00 1.00 H new ATOM 0 HG3 PRO A 32 41.881 18.697 -3.074 1.00 1.00 H new ATOM 0 HD2 PRO A 32 40.708 16.278 -3.474 1.00 1.00 H new ATOM 0 HD3 PRO A 32 42.227 16.390 -2.606 1.00 1.00 H new ATOM 460 N ALA A 33 38.123 17.009 -0.334 1.00 1.00 N ATOM 461 CA ALA A 33 36.754 17.188 0.137 1.00 1.00 C ATOM 462 C ALA A 33 36.379 16.085 1.124 1.00 1.00 C ATOM 463 O ALA A 33 36.212 16.338 2.316 1.00 1.00 O ATOM 464 CB ALA A 33 35.786 17.169 -1.047 1.00 1.00 C ATOM 0 H ALA A 33 38.222 16.366 -1.120 1.00 1.00 H new ATOM 0 HA ALA A 33 36.687 18.151 0.643 1.00 1.00 H new ATOM 0 HB1 ALA A 33 34.766 17.303 -0.686 1.00 1.00 H new ATOM 0 HB2 ALA A 33 36.037 17.977 -1.735 1.00 1.00 H new ATOM 0 HB3 ALA A 33 35.864 16.213 -1.566 1.00 1.00 H new ATOM 470 N ILE A 34 36.248 14.863 0.618 1.00 1.00 N ATOM 471 CA ILE A 34 35.892 13.731 1.466 1.00 1.00 C ATOM 472 C ILE A 34 36.865 13.612 2.636 1.00 1.00 C ATOM 473 O ILE A 34 36.560 12.980 3.646 1.00 1.00 O ATOM 474 CB ILE A 34 35.913 12.438 0.649 1.00 1.00 C ATOM 475 CG1 ILE A 34 34.858 12.518 -0.458 1.00 1.00 C ATOM 476 CG2 ILE A 34 35.605 11.251 1.561 1.00 1.00 C ATOM 477 CD1 ILE A 34 35.542 12.444 -1.824 1.00 1.00 C ATOM 0 H ILE A 34 36.382 14.632 -0.367 1.00 1.00 H new ATOM 0 HA ILE A 34 34.888 13.896 1.857 1.00 1.00 H new ATOM 0 HB ILE A 34 36.899 12.306 0.204 1.00 1.00 H new ATOM 0 HG12 ILE A 34 34.143 11.702 -0.353 1.00 1.00 H new ATOM 0 HG13 ILE A 34 34.295 13.447 -0.372 1.00 1.00 H new ATOM 0 HG21 ILE A 34 35.620 10.330 0.978 1.00 1.00 H new ATOM 0 HG22 ILE A 34 36.356 11.194 2.349 1.00 1.00 H new ATOM 0 HG23 ILE A 34 34.619 11.381 2.007 1.00 1.00 H new ATOM 0 HD11 ILE A 34 34.790 12.501 -2.611 1.00 1.00 H new ATOM 0 HD12 ILE A 34 36.239 13.275 -1.927 1.00 1.00 H new ATOM 0 HD13 ILE A 34 36.085 11.503 -1.909 1.00 1.00 H new ATOM 489 N TYR A 35 38.035 14.226 2.490 1.00 1.00 N ATOM 490 CA TYR A 35 39.044 14.183 3.541 1.00 1.00 C ATOM 491 C TYR A 35 38.860 15.350 4.506 1.00 1.00 C ATOM 492 O TYR A 35 39.028 15.200 5.716 1.00 1.00 O ATOM 493 CB TYR A 35 40.443 14.243 2.926 1.00 1.00 C ATOM 494 CG TYR A 35 41.403 13.449 3.780 1.00 1.00 C ATOM 495 CD1 TYR A 35 41.581 12.080 3.545 1.00 1.00 C ATOM 496 CD2 TYR A 35 42.112 14.082 4.808 1.00 1.00 C ATOM 497 CE1 TYR A 35 42.470 11.344 4.339 1.00 1.00 C ATOM 498 CE2 TYR A 35 43.002 13.345 5.600 1.00 1.00 C ATOM 499 CZ TYR A 35 43.180 11.976 5.366 1.00 1.00 C ATOM 500 OH TYR A 35 44.056 11.251 6.147 1.00 1.00 O ATOM 0 H TYR A 35 38.306 14.755 1.661 1.00 1.00 H new ATOM 0 HA TYR A 35 38.930 13.249 4.091 1.00 1.00 H new ATOM 0 HB2 TYR A 35 40.424 13.842 1.913 1.00 1.00 H new ATOM 0 HB3 TYR A 35 40.776 15.278 2.853 1.00 1.00 H new ATOM 0 HD1 TYR A 35 41.033 11.592 2.752 1.00 1.00 H new ATOM 0 HD2 TYR A 35 41.973 15.137 4.990 1.00 1.00 H new ATOM 0 HE1 TYR A 35 42.608 10.288 4.158 1.00 1.00 H new ATOM 0 HE2 TYR A 35 43.551 13.833 6.392 1.00 1.00 H new ATOM 0 HH TYR A 35 44.467 11.842 6.812 1.00 1.00 H new ATOM 510 N MET A 36 38.514 16.513 3.962 1.00 1.00 N ATOM 511 CA MET A 36 38.308 17.699 4.784 1.00 1.00 C ATOM 512 C MET A 36 37.145 17.486 5.747 1.00 1.00 C ATOM 513 O MET A 36 37.214 17.871 6.914 1.00 1.00 O ATOM 514 CB MET A 36 38.024 18.909 3.894 1.00 1.00 C ATOM 515 CG MET A 36 37.480 20.056 4.749 1.00 1.00 C ATOM 516 SD MET A 36 37.722 21.625 3.880 1.00 1.00 S ATOM 517 CE MET A 36 39.409 21.944 4.454 1.00 1.00 C ATOM 0 H MET A 36 38.371 16.658 2.963 1.00 1.00 H new ATOM 0 HA MET A 36 39.214 17.881 5.362 1.00 1.00 H new ATOM 0 HB2 MET A 36 38.936 19.222 3.385 1.00 1.00 H new ATOM 0 HB3 MET A 36 37.303 18.644 3.121 1.00 1.00 H new ATOM 0 HG2 MET A 36 36.421 19.901 4.953 1.00 1.00 H new ATOM 0 HG3 MET A 36 37.990 20.079 5.712 1.00 1.00 H new ATOM 0 HE1 MET A 36 39.766 22.883 4.031 1.00 1.00 H new ATOM 0 HE2 MET A 36 39.417 22.010 5.542 1.00 1.00 H new ATOM 0 HE3 MET A 36 40.062 21.131 4.135 1.00 1.00 H new ATOM 527 N LEU A 37 36.077 16.871 5.251 1.00 1.00 N ATOM 528 CA LEU A 37 34.904 16.611 6.077 1.00 1.00 C ATOM 529 C LEU A 37 35.184 15.484 7.065 1.00 1.00 C ATOM 530 O LEU A 37 34.317 14.652 7.336 1.00 1.00 O ATOM 531 CB LEU A 37 33.714 16.233 5.192 1.00 1.00 C ATOM 532 CG LEU A 37 33.534 17.285 4.096 1.00 1.00 C ATOM 533 CD1 LEU A 37 32.349 16.900 3.208 1.00 1.00 C ATOM 534 CD2 LEU A 37 33.267 18.650 4.736 1.00 1.00 C ATOM 0 H LEU A 37 35.999 16.545 4.288 1.00 1.00 H new ATOM 0 HA LEU A 37 34.668 17.517 6.634 1.00 1.00 H new ATOM 0 HB2 LEU A 37 33.877 15.252 4.745 1.00 1.00 H new ATOM 0 HB3 LEU A 37 32.808 16.162 5.794 1.00 1.00 H new ATOM 0 HG LEU A 37 34.440 17.337 3.492 1.00 1.00 H new ATOM 0 HD11 LEU A 37 32.221 17.650 2.427 1.00 1.00 H new ATOM 0 HD12 LEU A 37 32.537 15.929 2.751 1.00 1.00 H new ATOM 0 HD13 LEU A 37 31.443 16.847 3.812 1.00 1.00 H new ATOM 0 HD21 LEU A 37 33.139 19.399 3.955 1.00 1.00 H new ATOM 0 HD22 LEU A 37 32.362 18.598 5.341 1.00 1.00 H new ATOM 0 HD23 LEU A 37 34.110 18.926 5.369 1.00 1.00 H new ATOM 546 N VAL A 38 36.401 15.461 7.599 1.00 1.00 N ATOM 547 CA VAL A 38 36.785 14.430 8.556 1.00 1.00 C ATOM 548 C VAL A 38 37.587 15.036 9.704 1.00 1.00 C ATOM 549 O VAL A 38 37.486 14.590 10.848 1.00 1.00 O ATOM 550 CB VAL A 38 37.620 13.355 7.858 1.00 1.00 C ATOM 551 CG1 VAL A 38 37.846 12.182 8.814 1.00 1.00 C ATOM 552 CG2 VAL A 38 36.877 12.862 6.615 1.00 1.00 C ATOM 0 H VAL A 38 37.133 16.139 7.387 1.00 1.00 H new ATOM 0 HA VAL A 38 35.878 13.980 8.960 1.00 1.00 H new ATOM 0 HB VAL A 38 38.582 13.775 7.566 1.00 1.00 H new ATOM 0 HG11 VAL A 38 38.441 11.416 8.316 1.00 1.00 H new ATOM 0 HG12 VAL A 38 38.374 12.532 9.701 1.00 1.00 H new ATOM 0 HG13 VAL A 38 36.884 11.761 9.107 1.00 1.00 H new ATOM 0 HG21 VAL A 38 37.471 12.096 6.116 1.00 1.00 H new ATOM 0 HG22 VAL A 38 35.915 12.442 6.909 1.00 1.00 H new ATOM 0 HG23 VAL A 38 36.715 13.697 5.933 1.00 1.00 H new ATOM 562 N PHE A 39 38.381 16.054 9.392 1.00 1.00 N ATOM 563 CA PHE A 39 39.196 16.713 10.406 1.00 1.00 C ATOM 564 C PHE A 39 38.347 17.667 11.240 1.00 1.00 C ATOM 565 O PHE A 39 38.835 18.281 12.189 1.00 1.00 O ATOM 566 CB PHE A 39 40.333 17.490 9.739 1.00 1.00 C ATOM 567 CG PHE A 39 41.659 16.941 10.208 1.00 1.00 C ATOM 568 CD1 PHE A 39 42.134 15.726 9.699 1.00 1.00 C ATOM 569 CD2 PHE A 39 42.415 17.648 11.152 1.00 1.00 C ATOM 570 CE1 PHE A 39 43.363 15.217 10.133 1.00 1.00 C ATOM 571 CE2 PHE A 39 43.645 17.139 11.586 1.00 1.00 C ATOM 572 CZ PHE A 39 44.119 15.924 11.077 1.00 1.00 C ATOM 0 H PHE A 39 38.478 16.439 8.452 1.00 1.00 H new ATOM 0 HA PHE A 39 39.614 15.949 11.061 1.00 1.00 H new ATOM 0 HB2 PHE A 39 40.256 17.409 8.655 1.00 1.00 H new ATOM 0 HB3 PHE A 39 40.258 18.549 9.985 1.00 1.00 H new ATOM 0 HD1 PHE A 39 41.551 15.181 8.971 1.00 1.00 H new ATOM 0 HD2 PHE A 39 42.049 18.585 11.545 1.00 1.00 H new ATOM 0 HE1 PHE A 39 43.729 14.280 9.740 1.00 1.00 H new ATOM 0 HE2 PHE A 39 44.228 17.684 12.314 1.00 1.00 H new ATOM 0 HZ PHE A 39 45.068 15.532 11.412 1.00 1.00 H new ATOM 582 N LEU A 40 37.073 17.784 10.880 1.00 1.00 N ATOM 583 CA LEU A 40 36.164 18.666 11.603 1.00 1.00 C ATOM 584 C LEU A 40 34.722 18.191 11.449 1.00 1.00 C ATOM 585 O LEU A 40 33.790 18.995 11.445 1.00 1.00 O ATOM 586 CB LEU A 40 36.290 20.095 11.074 1.00 1.00 C ATOM 587 CG LEU A 40 36.099 20.097 9.557 1.00 1.00 C ATOM 588 CD1 LEU A 40 34.914 20.994 9.192 1.00 1.00 C ATOM 589 CD2 LEU A 40 37.367 20.630 8.885 1.00 1.00 C ATOM 0 H LEU A 40 36.649 17.284 10.099 1.00 1.00 H new ATOM 0 HA LEU A 40 36.432 18.645 12.659 1.00 1.00 H new ATOM 0 HB2 LEU A 40 35.545 20.736 11.546 1.00 1.00 H new ATOM 0 HB3 LEU A 40 37.268 20.503 11.328 1.00 1.00 H new ATOM 0 HG LEU A 40 35.904 19.081 9.214 1.00 1.00 H new ATOM 0 HD11 LEU A 40 34.778 20.995 8.110 1.00 1.00 H new ATOM 0 HD12 LEU A 40 34.011 20.616 9.671 1.00 1.00 H new ATOM 0 HD13 LEU A 40 35.108 22.010 9.534 1.00 1.00 H new ATOM 0 HD21 LEU A 40 37.232 20.632 7.803 1.00 1.00 H new ATOM 0 HD22 LEU A 40 37.561 21.646 9.228 1.00 1.00 H new ATOM 0 HD23 LEU A 40 38.212 19.992 9.144 1.00 1.00 H new ATOM 601 N LEU A 41 34.548 16.879 11.323 1.00 1.00 N ATOM 602 CA LEU A 41 33.215 16.306 11.168 1.00 1.00 C ATOM 603 C LEU A 41 33.247 14.806 11.442 1.00 1.00 C ATOM 604 O LEU A 41 32.312 14.250 12.018 1.00 1.00 O ATOM 605 CB LEU A 41 32.700 16.563 9.748 1.00 1.00 C ATOM 606 CG LEU A 41 31.241 16.102 9.622 1.00 1.00 C ATOM 607 CD1 LEU A 41 30.341 16.938 10.537 1.00 1.00 C ATOM 608 CD2 LEU A 41 30.783 16.271 8.172 1.00 1.00 C ATOM 0 H LEU A 41 35.307 16.197 11.325 1.00 1.00 H new ATOM 0 HA LEU A 41 32.545 16.780 11.886 1.00 1.00 H new ATOM 0 HB2 LEU A 41 32.775 17.625 9.513 1.00 1.00 H new ATOM 0 HB3 LEU A 41 33.321 16.032 9.026 1.00 1.00 H new ATOM 0 HG LEU A 41 31.172 15.055 9.916 1.00 1.00 H new ATOM 0 HD11 LEU A 41 29.309 16.601 10.439 1.00 1.00 H new ATOM 0 HD12 LEU A 41 30.664 16.820 11.571 1.00 1.00 H new ATOM 0 HD13 LEU A 41 30.409 17.988 10.253 1.00 1.00 H new ATOM 0 HD21 LEU A 41 29.747 15.945 8.077 1.00 1.00 H new ATOM 0 HD22 LEU A 41 30.861 17.320 7.886 1.00 1.00 H new ATOM 0 HD23 LEU A 41 31.414 15.669 7.519 1.00 1.00 H new ATOM 620 N GLY A 42 34.328 14.156 11.024 1.00 1.00 N ATOM 621 CA GLY A 42 34.471 12.719 11.229 1.00 1.00 C ATOM 622 C GLY A 42 35.183 12.426 12.545 1.00 1.00 C ATOM 623 O GLY A 42 34.944 11.396 13.176 1.00 1.00 O ATOM 0 H GLY A 42 35.113 14.597 10.545 1.00 1.00 H new ATOM 0 HA2 GLY A 42 33.488 12.248 11.230 1.00 1.00 H new ATOM 0 HA3 GLY A 42 35.032 12.284 10.402 1.00 1.00 H new ATOM 627 N THR A 43 36.060 13.337 12.954 1.00 1.00 N ATOM 628 CA THR A 43 36.802 13.167 14.197 1.00 1.00 C ATOM 629 C THR A 43 36.164 13.980 15.318 1.00 1.00 C ATOM 630 O THR A 43 36.021 13.500 16.443 1.00 1.00 O ATOM 631 CB THR A 43 38.254 13.610 14.004 1.00 1.00 C ATOM 632 OG1 THR A 43 39.015 13.244 15.147 1.00 1.00 O ATOM 633 CG2 THR A 43 38.305 15.127 13.820 1.00 1.00 C ATOM 0 H THR A 43 36.273 14.195 12.446 1.00 1.00 H new ATOM 0 HA THR A 43 36.778 12.112 14.471 1.00 1.00 H new ATOM 0 HB THR A 43 38.668 13.125 13.120 1.00 1.00 H new ATOM 0 HG1 THR A 43 39.946 13.526 15.024 1.00 1.00 H new ATOM 0 HG21 THR A 43 39.339 15.442 13.683 1.00 1.00 H new ATOM 0 HG22 THR A 43 37.721 15.407 12.943 1.00 1.00 H new ATOM 0 HG23 THR A 43 37.891 15.615 14.703 1.00 1.00 H new ATOM 641 N THR A 44 35.780 15.213 15.004 1.00 1.00 N ATOM 642 CA THR A 44 35.157 16.084 15.993 1.00 1.00 C ATOM 643 C THR A 44 33.683 15.731 16.164 1.00 1.00 C ATOM 644 O THR A 44 33.109 15.928 17.235 1.00 1.00 O ATOM 645 CB THR A 44 35.288 17.546 15.559 1.00 1.00 C ATOM 646 OG1 THR A 44 35.166 18.389 16.695 1.00 1.00 O ATOM 647 CG2 THR A 44 34.186 17.882 14.551 1.00 1.00 C ATOM 0 H THR A 44 35.888 15.629 14.079 1.00 1.00 H new ATOM 0 HA THR A 44 35.666 15.942 16.947 1.00 1.00 H new ATOM 0 HB THR A 44 36.262 17.701 15.095 1.00 1.00 H new ATOM 0 HG1 THR A 44 35.251 19.325 16.418 1.00 1.00 H new ATOM 0 HG21 THR A 44 34.280 18.923 14.243 1.00 1.00 H new ATOM 0 HG22 THR A 44 34.281 17.235 13.679 1.00 1.00 H new ATOM 0 HG23 THR A 44 33.211 17.727 15.013 1.00 1.00 H new ATOM 655 N GLY A 45 33.078 15.210 15.102 1.00 1.00 N ATOM 656 CA GLY A 45 31.669 14.834 15.146 1.00 1.00 C ATOM 657 C GLY A 45 31.491 13.478 15.822 1.00 1.00 C ATOM 658 O GLY A 45 30.644 13.319 16.701 1.00 1.00 O ATOM 0 H GLY A 45 33.536 15.039 14.207 1.00 1.00 H new ATOM 0 HA2 GLY A 45 31.102 15.592 15.687 1.00 1.00 H new ATOM 0 HA3 GLY A 45 31.266 14.796 14.134 1.00 1.00 H new ATOM 662 N ASN A 46 32.292 12.504 15.405 1.00 1.00 N ATOM 663 CA ASN A 46 32.213 11.165 15.977 1.00 1.00 C ATOM 664 C ASN A 46 33.513 10.404 15.740 1.00 1.00 C ATOM 665 O ASN A 46 33.708 9.802 14.684 1.00 1.00 O ATOM 666 CB ASN A 46 31.048 10.397 15.352 1.00 1.00 C ATOM 667 CG ASN A 46 29.954 10.173 16.390 1.00 1.00 C ATOM 668 OD1 ASN A 46 29.701 9.038 16.793 1.00 1.00 O ATOM 669 ND2 ASN A 46 29.287 11.196 16.851 1.00 1.00 N ATOM 0 H ASN A 46 32.999 12.615 14.678 1.00 1.00 H new ATOM 0 HA ASN A 46 32.051 11.258 17.051 1.00 1.00 H new ATOM 0 HB2 ASN A 46 30.648 10.953 14.504 1.00 1.00 H new ATOM 0 HB3 ASN A 46 31.398 9.439 14.968 1.00 1.00 H new ATOM 0 HD21 ASN A 46 28.554 11.056 17.547 1.00 1.00 H new ATOM 0 HD22 ASN A 46 29.498 12.136 16.516 1.00 1.00 H new ATOM 676 N GLY A 47 34.401 10.436 16.729 1.00 1.00 N ATOM 677 CA GLY A 47 35.680 9.744 16.617 1.00 1.00 C ATOM 678 C GLY A 47 36.573 10.051 17.815 1.00 1.00 C ATOM 679 O GLY A 47 37.797 10.079 17.695 1.00 1.00 O ATOM 0 H GLY A 47 34.260 10.930 17.610 1.00 1.00 H new ATOM 0 HA2 GLY A 47 35.512 8.669 16.550 1.00 1.00 H new ATOM 0 HA3 GLY A 47 36.182 10.046 15.698 1.00 1.00 H new ATOM 683 N LEU A 48 35.950 10.277 18.967 1.00 1.00 N ATOM 684 CA LEU A 48 36.695 10.580 20.185 1.00 1.00 C ATOM 685 C LEU A 48 36.663 9.392 21.141 1.00 1.00 C ATOM 686 O LEU A 48 37.302 9.413 22.194 1.00 1.00 O ATOM 687 CB LEU A 48 36.095 11.808 20.873 1.00 1.00 C ATOM 688 CG LEU A 48 36.694 13.078 20.266 1.00 1.00 C ATOM 689 CD1 LEU A 48 35.674 14.214 20.349 1.00 1.00 C ATOM 690 CD2 LEU A 48 37.954 13.467 21.043 1.00 1.00 C ATOM 0 H LEU A 48 34.937 10.256 19.083 1.00 1.00 H new ATOM 0 HA LEU A 48 37.730 10.786 19.914 1.00 1.00 H new ATOM 0 HB2 LEU A 48 35.012 11.811 20.754 1.00 1.00 H new ATOM 0 HB3 LEU A 48 36.298 11.773 21.943 1.00 1.00 H new ATOM 0 HG LEU A 48 36.950 12.896 19.222 1.00 1.00 H new ATOM 0 HD11 LEU A 48 36.101 15.119 19.916 1.00 1.00 H new ATOM 0 HD12 LEU A 48 34.776 13.937 19.797 1.00 1.00 H new ATOM 0 HD13 LEU A 48 35.417 14.397 21.392 1.00 1.00 H new ATOM 0 HD21 LEU A 48 38.382 14.372 20.612 1.00 1.00 H new ATOM 0 HD22 LEU A 48 37.696 13.649 22.086 1.00 1.00 H new ATOM 0 HD23 LEU A 48 38.682 12.658 20.985 1.00 1.00 H new ATOM 702 N VAL A 49 35.915 8.360 20.768 1.00 1.00 N ATOM 703 CA VAL A 49 35.806 7.168 21.602 1.00 1.00 C ATOM 704 C VAL A 49 36.760 6.083 21.111 1.00 1.00 C ATOM 705 O VAL A 49 36.853 5.009 21.705 1.00 1.00 O ATOM 706 CB VAL A 49 34.372 6.639 21.573 1.00 1.00 C ATOM 707 CG1 VAL A 49 34.296 5.322 22.349 1.00 1.00 C ATOM 708 CG2 VAL A 49 33.439 7.665 22.220 1.00 1.00 C ATOM 0 H VAL A 49 35.379 8.324 19.901 1.00 1.00 H new ATOM 0 HA VAL A 49 36.073 7.437 22.624 1.00 1.00 H new ATOM 0 HB VAL A 49 34.069 6.469 20.540 1.00 1.00 H new ATOM 0 HG11 VAL A 49 33.273 4.946 22.328 1.00 1.00 H new ATOM 0 HG12 VAL A 49 34.961 4.591 21.890 1.00 1.00 H new ATOM 0 HG13 VAL A 49 34.599 5.491 23.382 1.00 1.00 H new ATOM 0 HG21 VAL A 49 32.416 7.290 22.200 1.00 1.00 H new ATOM 0 HG22 VAL A 49 33.744 7.834 23.253 1.00 1.00 H new ATOM 0 HG23 VAL A 49 33.492 8.604 21.668 1.00 1.00 H new ATOM 718 N LEU A 50 37.468 6.374 20.023 1.00 1.00 N ATOM 719 CA LEU A 50 38.413 5.417 19.458 1.00 1.00 C ATOM 720 C LEU A 50 39.716 6.113 19.078 1.00 1.00 C ATOM 721 O LEU A 50 40.634 5.485 18.549 1.00 1.00 O ATOM 722 CB LEU A 50 37.806 4.753 18.220 1.00 1.00 C ATOM 723 CG LEU A 50 36.993 5.783 17.435 1.00 1.00 C ATOM 724 CD1 LEU A 50 37.113 5.496 15.937 1.00 1.00 C ATOM 725 CD2 LEU A 50 35.523 5.696 17.853 1.00 1.00 C ATOM 0 H LEU A 50 37.406 7.258 19.518 1.00 1.00 H new ATOM 0 HA LEU A 50 38.626 4.657 20.210 1.00 1.00 H new ATOM 0 HB2 LEU A 50 38.595 4.341 17.591 1.00 1.00 H new ATOM 0 HB3 LEU A 50 37.168 3.920 18.517 1.00 1.00 H new ATOM 0 HG LEU A 50 37.374 6.782 17.645 1.00 1.00 H new ATOM 0 HD11 LEU A 50 36.533 6.231 15.378 1.00 1.00 H new ATOM 0 HD12 LEU A 50 38.159 5.556 15.638 1.00 1.00 H new ATOM 0 HD13 LEU A 50 36.732 4.497 15.726 1.00 1.00 H new ATOM 0 HD21 LEU A 50 34.942 6.430 17.294 1.00 1.00 H new ATOM 0 HD22 LEU A 50 35.143 4.696 17.643 1.00 1.00 H new ATOM 0 HD23 LEU A 50 35.435 5.900 18.920 1.00 1.00 H new ATOM 737 N TRP A 51 39.790 7.411 19.351 1.00 1.00 N ATOM 738 CA TRP A 51 40.988 8.182 19.033 1.00 1.00 C ATOM 739 C TRP A 51 41.823 8.415 20.288 1.00 1.00 C ATOM 740 O TRP A 51 43.014 8.107 20.317 1.00 1.00 O ATOM 741 CB TRP A 51 40.594 9.528 18.420 1.00 1.00 C ATOM 742 CG TRP A 51 41.763 10.460 18.468 1.00 1.00 C ATOM 743 CD1 TRP A 51 43.055 10.096 18.305 1.00 1.00 C ATOM 744 CD2 TRP A 51 41.768 11.901 18.690 1.00 1.00 C ATOM 745 NE1 TRP A 51 43.853 11.220 18.413 1.00 1.00 N ATOM 746 CE2 TRP A 51 43.106 12.357 18.651 1.00 1.00 C ATOM 747 CE3 TRP A 51 40.752 12.845 18.920 1.00 1.00 C ATOM 748 CZ2 TRP A 51 43.426 13.703 18.833 1.00 1.00 C ATOM 749 CZ3 TRP A 51 41.069 14.201 19.103 1.00 1.00 C ATOM 750 CH2 TRP A 51 42.403 14.629 19.060 1.00 1.00 C ATOM 0 H TRP A 51 39.042 7.949 19.788 1.00 1.00 H new ATOM 0 HA TRP A 51 41.583 7.617 18.315 1.00 1.00 H new ATOM 0 HB2 TRP A 51 40.269 9.389 17.389 1.00 1.00 H new ATOM 0 HB3 TRP A 51 39.752 9.955 18.965 1.00 1.00 H new ATOM 0 HD1 TRP A 51 43.406 9.091 18.121 1.00 1.00 H new ATOM 0 HE1 TRP A 51 44.869 11.211 18.327 1.00 1.00 H new ATOM 0 HE3 TRP A 51 39.721 12.525 18.956 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 44.456 14.027 18.799 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 40.280 14.918 19.278 1.00 1.00 H new ATOM 0 HH2 TRP A 51 42.641 15.673 19.202 1.00 1.00 H new ATOM 761 N THR A 52 41.190 8.958 21.322 1.00 1.00 N ATOM 762 CA THR A 52 41.887 9.224 22.575 1.00 1.00 C ATOM 763 C THR A 52 41.983 7.954 23.411 1.00 1.00 C ATOM 764 O THR A 52 43.023 7.664 24.002 1.00 1.00 O ATOM 765 CB THR A 52 41.148 10.304 23.370 1.00 1.00 C ATOM 766 OG1 THR A 52 40.345 9.687 24.368 1.00 1.00 O ATOM 767 CG2 THR A 52 40.258 11.119 22.430 1.00 1.00 C ATOM 0 H THR A 52 40.204 9.221 21.318 1.00 1.00 H new ATOM 0 HA THR A 52 42.893 9.572 22.341 1.00 1.00 H new ATOM 0 HB THR A 52 41.873 10.967 23.842 1.00 1.00 H new ATOM 0 HG1 THR A 52 39.872 10.376 24.880 1.00 1.00 H new ATOM 0 HG21 THR A 52 39.734 11.886 23.000 1.00 1.00 H new ATOM 0 HG22 THR A 52 40.874 11.592 21.665 1.00 1.00 H new ATOM 0 HG23 THR A 52 39.531 10.460 21.955 1.00 1.00 H new ATOM 775 N VAL A 53 40.891 7.198 23.454 1.00 1.00 N ATOM 776 CA VAL A 53 40.862 5.959 24.220 1.00 1.00 C ATOM 777 C VAL A 53 41.911 4.983 23.698 1.00 1.00 C ATOM 778 O VAL A 53 42.409 4.137 24.442 1.00 1.00 O ATOM 779 CB VAL A 53 39.475 5.320 24.126 1.00 1.00 C ATOM 780 CG1 VAL A 53 39.571 3.836 24.487 1.00 1.00 C ATOM 781 CG2 VAL A 53 38.525 6.020 25.100 1.00 1.00 C ATOM 0 H VAL A 53 40.021 7.420 22.971 1.00 1.00 H new ATOM 0 HA VAL A 53 41.085 6.191 25.261 1.00 1.00 H new ATOM 0 HB VAL A 53 39.096 5.423 23.109 1.00 1.00 H new ATOM 0 HG11 VAL A 53 38.583 3.381 24.420 1.00 1.00 H new ATOM 0 HG12 VAL A 53 40.249 3.336 23.795 1.00 1.00 H new ATOM 0 HG13 VAL A 53 39.950 3.733 25.504 1.00 1.00 H new ATOM 0 HG21 VAL A 53 37.536 5.566 25.034 1.00 1.00 H new ATOM 0 HG22 VAL A 53 38.905 5.916 26.116 1.00 1.00 H new ATOM 0 HG23 VAL A 53 38.456 7.077 24.844 1.00 1.00 H new ATOM 791 N PHE A 54 42.242 5.106 22.417 1.00 1.00 N ATOM 792 CA PHE A 54 43.234 4.229 21.807 1.00 1.00 C ATOM 793 C PHE A 54 44.565 4.328 22.546 1.00 1.00 C ATOM 794 O PHE A 54 45.003 3.373 23.185 1.00 1.00 O ATOM 795 CB PHE A 54 43.434 4.607 20.339 1.00 1.00 C ATOM 796 CG PHE A 54 44.144 3.484 19.621 1.00 1.00 C ATOM 797 CD1 PHE A 54 45.534 3.350 19.733 1.00 1.00 C ATOM 798 CD2 PHE A 54 43.413 2.577 18.844 1.00 1.00 C ATOM 799 CE1 PHE A 54 46.191 2.308 19.068 1.00 1.00 C ATOM 800 CE2 PHE A 54 44.072 1.536 18.178 1.00 1.00 C ATOM 801 CZ PHE A 54 45.461 1.402 18.291 1.00 1.00 C ATOM 0 H PHE A 54 41.841 5.799 21.785 1.00 1.00 H new ATOM 0 HA PHE A 54 42.872 3.203 21.871 1.00 1.00 H new ATOM 0 HB2 PHE A 54 42.470 4.802 19.868 1.00 1.00 H new ATOM 0 HB3 PHE A 54 44.016 5.525 20.265 1.00 1.00 H new ATOM 0 HD1 PHE A 54 46.098 4.050 20.332 1.00 1.00 H new ATOM 0 HD2 PHE A 54 42.341 2.680 18.758 1.00 1.00 H new ATOM 0 HE1 PHE A 54 47.262 2.203 19.155 1.00 1.00 H new ATOM 0 HE2 PHE A 54 43.509 0.837 17.578 1.00 1.00 H new ATOM 0 HZ PHE A 54 45.969 0.599 17.778 1.00 1.00 H new ATOM 811 N ARG A 55 45.202 5.490 22.452 1.00 1.00 N ATOM 812 CA ARG A 55 46.483 5.704 23.116 1.00 1.00 C ATOM 813 C ARG A 55 46.352 5.474 24.619 1.00 1.00 C ATOM 814 O ARG A 55 47.315 5.091 25.283 1.00 1.00 O ATOM 815 CB ARG A 55 46.974 7.128 22.856 1.00 1.00 C ATOM 816 CG ARG A 55 47.025 7.383 21.348 1.00 1.00 C ATOM 817 CD ARG A 55 46.113 8.560 20.997 1.00 1.00 C ATOM 818 NE ARG A 55 46.615 9.788 21.604 1.00 1.00 N ATOM 819 CZ ARG A 55 45.849 10.869 21.701 1.00 1.00 C ATOM 820 NH1 ARG A 55 44.624 10.844 21.250 1.00 1.00 N ATOM 821 NH2 ARG A 55 46.320 11.956 22.248 1.00 1.00 N ATOM 0 H ARG A 55 44.856 6.293 21.927 1.00 1.00 H new ATOM 0 HA ARG A 55 47.204 4.993 22.713 1.00 1.00 H new ATOM 0 HB2 ARG A 55 46.309 7.847 23.335 1.00 1.00 H new ATOM 0 HB3 ARG A 55 47.963 7.269 23.293 1.00 1.00 H new ATOM 0 HG2 ARG A 55 48.048 7.598 21.039 1.00 1.00 H new ATOM 0 HG3 ARG A 55 46.709 6.491 20.807 1.00 1.00 H new ATOM 0 HD2 ARG A 55 46.059 8.677 19.915 1.00 1.00 H new ATOM 0 HD3 ARG A 55 45.100 8.361 21.347 1.00 1.00 H new ATOM 0 HE ARG A 55 47.570 9.817 21.960 1.00 1.00 H new ATOM 0 HH11 ARG A 55 44.255 9.994 20.823 1.00 1.00 H new ATOM 0 HH12 ARG A 55 44.036 11.674 21.325 1.00 1.00 H new ATOM 0 HH21 ARG A 55 47.277 11.976 22.601 1.00 1.00 H new ATOM 0 HH22 ARG A 55 45.732 12.786 22.322 1.00 1.00 H new ATOM 835 N LYS A 56 45.156 5.710 25.147 1.00 1.00 N ATOM 836 CA LYS A 56 44.911 5.527 26.572 1.00 1.00 C ATOM 837 C LYS A 56 44.907 4.044 26.930 1.00 1.00 C ATOM 838 O LYS A 56 45.162 3.673 28.075 1.00 1.00 O ATOM 839 CB LYS A 56 43.565 6.148 26.950 1.00 1.00 C ATOM 840 CG LYS A 56 43.643 6.715 28.368 1.00 1.00 C ATOM 841 CD LYS A 56 44.258 8.116 28.328 1.00 1.00 C ATOM 842 CE LYS A 56 43.142 9.160 28.240 1.00 1.00 C ATOM 843 NZ LYS A 56 42.592 9.413 29.602 1.00 1.00 N ATOM 0 H LYS A 56 44.346 6.026 24.614 1.00 1.00 H new ATOM 0 HA LYS A 56 45.710 6.020 27.127 1.00 1.00 H new ATOM 0 HB2 LYS A 56 43.307 6.938 26.245 1.00 1.00 H new ATOM 0 HB3 LYS A 56 42.777 5.397 26.890 1.00 1.00 H new ATOM 0 HG2 LYS A 56 42.647 6.757 28.809 1.00 1.00 H new ATOM 0 HG3 LYS A 56 44.244 6.061 28.999 1.00 1.00 H new ATOM 0 HD2 LYS A 56 44.860 8.286 29.220 1.00 1.00 H new ATOM 0 HD3 LYS A 56 44.925 8.208 27.471 1.00 1.00 H new ATOM 0 HE2 LYS A 56 43.528 10.086 27.814 1.00 1.00 H new ATOM 0 HE3 LYS A 56 42.352 8.809 27.576 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 41.834 10.122 29.544 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 42.209 8.528 29.992 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 43.349 9.766 30.222 1.00 1.00 H new ATOM 857 N LYS A 57 44.617 3.202 25.944 1.00 1.00 N ATOM 858 CA LYS A 57 44.583 1.762 26.167 1.00 1.00 C ATOM 859 C LYS A 57 45.746 1.326 27.052 1.00 1.00 C ATOM 860 O LYS A 57 45.694 0.275 27.690 1.00 1.00 O ATOM 861 CB LYS A 57 44.642 1.023 24.826 1.00 1.00 C ATOM 862 CG LYS A 57 46.064 1.092 24.246 1.00 1.00 C ATOM 863 CD LYS A 57 46.819 -0.211 24.539 1.00 1.00 C ATOM 864 CE LYS A 57 46.510 -1.248 23.455 1.00 1.00 C ATOM 865 NZ LYS A 57 45.105 -1.090 22.981 1.00 1.00 N ATOM 0 H LYS A 57 44.403 3.489 24.989 1.00 1.00 H new ATOM 0 HA LYS A 57 43.650 1.513 26.674 1.00 1.00 H new ATOM 0 HB2 LYS A 57 44.347 -0.017 24.962 1.00 1.00 H new ATOM 0 HB3 LYS A 57 43.934 1.466 24.126 1.00 1.00 H new ATOM 0 HG2 LYS A 57 46.018 1.260 23.170 1.00 1.00 H new ATOM 0 HG3 LYS A 57 46.600 1.937 24.678 1.00 1.00 H new ATOM 0 HD2 LYS A 57 47.891 -0.020 24.576 1.00 1.00 H new ATOM 0 HD3 LYS A 57 46.530 -0.597 25.517 1.00 1.00 H new ATOM 0 HE2 LYS A 57 47.200 -1.129 22.619 1.00 1.00 H new ATOM 0 HE3 LYS A 57 46.658 -2.253 23.849 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 44.905 -1.798 22.246 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 44.452 -1.226 23.779 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 44.977 -0.136 22.587 1.00 1.00 H new ATOM 879 N GLY A 58 46.795 2.140 27.077 1.00 1.00 N ATOM 880 CA GLY A 58 47.971 1.828 27.880 1.00 1.00 C ATOM 881 C GLY A 58 49.087 1.275 27.003 1.00 1.00 C ATOM 882 O GLY A 58 49.646 0.215 27.286 1.00 1.00 O ATOM 0 H GLY A 58 46.856 3.014 26.555 1.00 1.00 H new ATOM 0 HA2 GLY A 58 48.316 2.725 28.394 1.00 1.00 H new ATOM 0 HA3 GLY A 58 47.711 1.100 28.649 1.00 1.00 H new ATOM 886 N HIS A 59 49.408 2.002 25.936 1.00 1.00 N ATOM 887 CA HIS A 59 50.462 1.576 25.019 1.00 1.00 C ATOM 888 C HIS A 59 51.659 1.034 25.792 1.00 1.00 C ATOM 889 O HIS A 59 52.482 0.300 25.244 1.00 1.00 O ATOM 890 CB HIS A 59 50.905 2.755 24.150 1.00 1.00 C ATOM 891 CG HIS A 59 50.593 4.047 24.856 1.00 1.00 C ATOM 892 ND1 HIS A 59 50.594 4.389 26.185 1.00 1.00 N flip ATOM 893 CD2 HIS A 59 50.221 5.192 24.170 1.00 1.00 C flip ATOM 894 CE1 HIS A 59 50.228 5.725 26.324 1.00 1.00 C flip ATOM 895 NE2 HIS A 59 50.014 6.161 25.080 1.00 1.00 N flip ATOM 0 H HIS A 59 48.958 2.882 25.686 1.00 1.00 H new ATOM 0 HA HIS A 59 50.066 0.784 24.383 1.00 1.00 H new ATOM 0 HB2 HIS A 59 51.974 2.689 23.947 1.00 1.00 H new ATOM 0 HB3 HIS A 59 50.395 2.722 23.187 1.00 1.00 H new ATOM 0 HD2 HIS A 59 50.116 5.289 23.099 1.00 1.00 H new ATOM 0 HE1 HIS A 59 50.137 6.288 27.241 1.00 1.00 H new ATOM 0 HE2 HIS A 59 49.729 7.112 24.848 1.00 1.00 H new ATOM 903 N HIS A 60 51.749 1.398 27.065 1.00 1.00 N ATOM 904 CA HIS A 60 52.849 0.940 27.905 1.00 1.00 C ATOM 905 C HIS A 60 52.629 -0.508 28.330 1.00 1.00 C ATOM 906 O HIS A 60 52.765 -0.847 29.506 1.00 1.00 O ATOM 907 CB HIS A 60 52.965 1.827 29.146 1.00 1.00 C ATOM 908 CG HIS A 60 54.267 1.542 29.844 1.00 1.00 C ATOM 909 ND1 HIS A 60 55.234 0.715 29.296 1.00 1.00 N ATOM 910 CD2 HIS A 60 54.776 1.968 31.046 1.00 1.00 C ATOM 911 CE1 HIS A 60 56.266 0.668 30.158 1.00 1.00 C ATOM 912 NE2 HIS A 60 56.038 1.414 31.243 1.00 1.00 N ATOM 0 H HIS A 60 51.078 2.005 27.536 1.00 1.00 H new ATOM 0 HA HIS A 60 53.772 1.002 27.329 1.00 1.00 H new ATOM 0 HB2 HIS A 60 52.915 2.878 28.861 1.00 1.00 H new ATOM 0 HB3 HIS A 60 52.129 1.639 29.820 1.00 1.00 H new ATOM 0 HD2 HIS A 60 54.274 2.632 31.734 1.00 1.00 H new ATOM 0 HE1 HIS A 60 57.168 0.097 29.993 1.00 1.00 H new ATOM 0 HE2 HIS A 60 56.656 1.549 32.043 1.00 1.00 H new ATOM 920 N HIS A 61 52.287 -1.357 27.365 1.00 1.00 N ATOM 921 CA HIS A 61 52.050 -2.767 27.650 1.00 1.00 C ATOM 922 C HIS A 61 53.091 -3.299 28.630 1.00 1.00 C ATOM 923 O HIS A 61 54.198 -2.769 28.724 1.00 1.00 O ATOM 924 CB HIS A 61 52.107 -3.579 26.354 1.00 1.00 C ATOM 925 CG HIS A 61 51.091 -3.045 25.383 1.00 1.00 C ATOM 926 ND1 HIS A 61 51.275 -3.106 24.010 1.00 1.00 N ATOM 927 CD2 HIS A 61 49.874 -2.436 25.569 1.00 1.00 C ATOM 928 CE1 HIS A 61 50.197 -2.550 23.429 1.00 1.00 C ATOM 929 NE2 HIS A 61 49.312 -2.125 24.335 1.00 1.00 N ATOM 0 H HIS A 61 52.169 -1.095 26.386 1.00 1.00 H new ATOM 0 HA HIS A 61 51.061 -2.865 28.098 1.00 1.00 H new ATOM 0 HB2 HIS A 61 53.105 -3.522 25.920 1.00 1.00 H new ATOM 0 HB3 HIS A 61 51.909 -4.631 26.562 1.00 1.00 H new ATOM 0 HD1 HIS A 61 52.082 -3.501 23.528 1.00 1.00 H new ATOM 0 HD2 HIS A 61 49.422 -2.230 26.528 1.00 1.00 H new ATOM 0 HE1 HIS A 61 50.063 -2.458 22.361 1.00 1.00 H new ATOM 937 N HIS A 62 52.728 -4.349 29.359 1.00 1.00 N ATOM 938 CA HIS A 62 53.640 -4.945 30.329 1.00 1.00 C ATOM 939 C HIS A 62 54.415 -6.097 29.698 1.00 1.00 C ATOM 940 O HIS A 62 53.825 -7.059 29.205 1.00 1.00 O ATOM 941 CB HIS A 62 52.855 -5.456 31.538 1.00 1.00 C ATOM 942 CG HIS A 62 53.807 -6.064 32.532 1.00 1.00 C ATOM 943 ND1 HIS A 62 54.591 -5.291 33.374 1.00 1.00 N ATOM 944 CD2 HIS A 62 54.113 -7.369 32.829 1.00 1.00 C ATOM 945 CE1 HIS A 62 55.323 -6.129 34.130 1.00 1.00 C ATOM 946 NE2 HIS A 62 55.071 -7.407 33.838 1.00 1.00 N ATOM 0 H HIS A 62 51.816 -4.802 29.298 1.00 1.00 H new ATOM 0 HA HIS A 62 54.347 -4.181 30.652 1.00 1.00 H new ATOM 0 HB2 HIS A 62 52.304 -4.637 32.000 1.00 1.00 H new ATOM 0 HB3 HIS A 62 52.120 -6.196 31.222 1.00 1.00 H new ATOM 0 HD2 HIS A 62 53.677 -8.234 32.352 1.00 1.00 H new ATOM 0 HE1 HIS A 62 56.029 -5.807 34.882 1.00 1.00 H new ATOM 0 HE2 HIS A 62 55.490 -8.234 34.263 1.00 1.00 H new ATOM 954 N HIS A 63 55.739 -5.994 29.718 1.00 1.00 N ATOM 955 CA HIS A 63 56.585 -7.035 29.145 1.00 1.00 C ATOM 956 C HIS A 63 58.045 -6.806 29.522 1.00 1.00 C ATOM 957 O HIS A 63 58.933 -6.866 28.672 1.00 1.00 O ATOM 958 CB HIS A 63 56.445 -7.041 27.621 1.00 1.00 C ATOM 959 CG HIS A 63 56.733 -8.421 27.098 1.00 1.00 C ATOM 960 ND1 HIS A 63 55.731 -9.263 26.641 1.00 1.00 N ATOM 961 CD2 HIS A 63 57.906 -9.122 26.952 1.00 1.00 C ATOM 962 CE1 HIS A 63 56.313 -10.410 26.245 1.00 1.00 C ATOM 963 NE2 HIS A 63 57.638 -10.377 26.414 1.00 1.00 N ATOM 0 H HIS A 63 56.247 -5.207 30.121 1.00 1.00 H new ATOM 0 HA HIS A 63 56.265 -7.998 29.543 1.00 1.00 H new ATOM 0 HB2 HIS A 63 55.438 -6.735 27.336 1.00 1.00 H new ATOM 0 HB3 HIS A 63 57.134 -6.321 27.179 1.00 1.00 H new ATOM 0 HD2 HIS A 63 58.887 -8.755 27.215 1.00 1.00 H new ATOM 0 HE1 HIS A 63 55.775 -11.254 25.840 1.00 1.00 H new ATOM 0 HE2 HIS A 63 58.309 -11.114 26.196 1.00 1.00 H new ATOM 971 N HIS A 64 58.286 -6.543 30.803 1.00 1.00 N ATOM 972 CA HIS A 64 59.643 -6.307 31.282 1.00 1.00 C ATOM 973 C HIS A 64 60.484 -7.574 31.156 1.00 1.00 C ATOM 974 O HIS A 64 61.596 -7.476 30.664 1.00 1.00 O ATOM 975 CB HIS A 64 59.611 -5.858 32.744 1.00 1.00 C ATOM 976 CG HIS A 64 60.655 -6.609 33.524 1.00 1.00 C ATOM 977 ND1 HIS A 64 60.609 -7.798 34.209 1.00 1.00 N flip ATOM 978 CD2 HIS A 64 61.951 -6.140 33.665 1.00 1.00 C flip ATOM 979 CE1 HIS A 64 61.856 -8.064 34.767 1.00 1.00 C flip ATOM 980 NE2 HIS A 64 62.626 -7.034 34.409 1.00 1.00 N flip ATOM 981 OXT HIS A 64 60.003 -8.623 31.553 1.00 1.00 O ATOM 0 H HIS A 64 57.565 -6.488 31.523 1.00 1.00 H new ATOM 0 HA HIS A 64 60.092 -5.524 30.671 1.00 1.00 H new ATOM 0 HB2 HIS A 64 59.794 -4.786 32.810 1.00 1.00 H new ATOM 0 HB3 HIS A 64 58.624 -6.039 33.169 1.00 1.00 H new ATOM 0 HD2 HIS A 64 62.347 -5.224 33.253 1.00 1.00 H new ATOM 0 HE1 HIS A 64 62.140 -8.920 35.362 1.00 1.00 H new ATOM 0 HE2 HIS A 64 63.608 -6.937 34.668 1.00 1.00 H new TER 989 HIS A 64