USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 352 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 41 ASN : amide:sc= 0.3 K(o=0.3,f=-0.47) USER MOD Set 1.2: A 65 ASN : amide:sc= 0.00317 K(o=0.3,f=-0.47) USER MOD Set 2.1: A 56 MET CE :methyl 154:sc= -0.035 (180deg=-1.23) USER MOD Set 2.2: A 68 GLN : amide:sc= 0 K(o=-0.035,f=-0.65) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 34 MET CE :methyl 160:sc= -0.127 (180deg=-0.605) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.028 USER MOD Single : A 44 ASN : amide:sc= -0.0415 K(o=-0.042,f=-1.7!) USER MOD Single : A 47 SER OG : rot -100:sc= 0.208 USER MOD Single : A 48 THR OG1 : rot 180:sc= -0.041 USER MOD Single : A 50 GLN :FLIP amide:sc= 0 F(o=-1.3!,f=0) USER MOD Single : A 52 HIS : no HE2:sc= 0.143 K(o=0.14,f=-0.63) USER MOD Single : A 57 LYS NZ :NH3+ 179:sc= 0.391 (180deg=0.391) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 SER OG : rot -166:sc= 0.675 USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 THR OG1 : rot 150:sc= 0 USER MOD Single : A 75 SER OG : rot 180:sc= 0.0933 USER MOD Single : A 78 GLN : amide:sc= 0.399 X(o=0.4,f=-0.023) USER MOD Single : A 79 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 33 -0.395 14.365 7.655 1.00 0.00 N ATOM 2 CA ASN A 33 0.276 13.932 6.426 1.00 0.00 C ATOM 3 C ASN A 33 -0.743 13.468 5.384 1.00 0.00 C ATOM 4 O ASN A 33 -1.876 13.108 5.727 1.00 0.00 O ATOM 5 CB ASN A 33 1.267 12.793 6.709 1.00 0.00 C ATOM 6 CG ASN A 33 2.383 13.170 7.666 1.00 0.00 C ATOM 7 OD1 ASN A 33 2.838 14.311 7.694 1.00 0.00 O ATOM 8 ND2 ASN A 33 2.825 12.209 8.466 1.00 0.00 N ATOM 0 HA ASN A 33 0.824 14.789 6.035 1.00 0.00 H new ATOM 0 HB2 ASN A 33 0.721 11.944 7.120 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.706 12.464 5.767 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.569 12.405 9.136 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.421 11.274 8.412 1.00 0.00 H new ATOM 15 N MET A 34 -0.321 13.481 4.118 1.00 0.00 N ATOM 16 CA MET A 34 -1.177 13.121 2.989 1.00 0.00 C ATOM 17 C MET A 34 -1.592 11.652 3.054 1.00 0.00 C ATOM 18 O MET A 34 -0.745 10.763 3.068 1.00 0.00 O ATOM 19 CB MET A 34 -0.431 13.411 1.684 1.00 0.00 C ATOM 20 CG MET A 34 -1.223 13.118 0.416 1.00 0.00 C ATOM 21 SD MET A 34 -0.275 13.451 -1.082 1.00 0.00 S ATOM 22 CE MET A 34 1.051 12.253 -0.938 1.00 0.00 C ATOM 0 H MET A 34 0.627 13.742 3.848 1.00 0.00 H new ATOM 0 HA MET A 34 -2.088 13.719 3.032 1.00 0.00 H new ATOM 0 HB2 MET A 34 -0.135 14.460 1.676 1.00 0.00 H new ATOM 0 HB3 MET A 34 0.486 12.821 1.667 1.00 0.00 H new ATOM 0 HG2 MET A 34 -1.536 12.074 0.420 1.00 0.00 H new ATOM 0 HG3 MET A 34 -2.130 13.722 0.410 1.00 0.00 H new ATOM 0 HE1 MET A 34 1.499 12.087 -1.918 1.00 0.00 H new ATOM 0 HE2 MET A 34 1.809 12.630 -0.251 1.00 0.00 H new ATOM 0 HE3 MET A 34 0.652 11.313 -0.558 1.00 0.00 H new ATOM 32 N THR A 35 -2.895 11.408 3.097 1.00 0.00 N ATOM 33 CA THR A 35 -3.400 10.059 3.231 1.00 0.00 C ATOM 34 C THR A 35 -3.606 9.411 1.865 1.00 0.00 C ATOM 35 O THR A 35 -4.350 9.917 1.023 1.00 0.00 O ATOM 36 CB THR A 35 -4.711 10.040 4.041 1.00 0.00 C ATOM 37 OG1 THR A 35 -5.556 11.130 3.640 1.00 0.00 O ATOM 38 CG2 THR A 35 -4.432 10.135 5.530 1.00 0.00 C ATOM 0 H THR A 35 -3.615 12.128 3.041 1.00 0.00 H new ATOM 0 HA THR A 35 -2.654 9.478 3.773 1.00 0.00 H new ATOM 0 HB THR A 35 -5.217 9.095 3.841 1.00 0.00 H new ATOM 0 HG1 THR A 35 -6.387 11.108 4.159 1.00 0.00 H new ATOM 0 HG21 THR A 35 -5.374 10.120 6.078 1.00 0.00 H new ATOM 0 HG22 THR A 35 -3.818 9.289 5.840 1.00 0.00 H new ATOM 0 HG23 THR A 35 -3.904 11.064 5.743 1.00 0.00 H new ATOM 46 N VAL A 36 -2.939 8.281 1.670 1.00 0.00 N ATOM 47 CA VAL A 36 -2.950 7.557 0.408 1.00 0.00 C ATOM 48 C VAL A 36 -3.284 6.088 0.650 1.00 0.00 C ATOM 49 O VAL A 36 -2.845 5.491 1.638 1.00 0.00 O ATOM 50 CB VAL A 36 -1.592 7.672 -0.361 1.00 0.00 C ATOM 51 CG1 VAL A 36 -1.388 9.077 -0.903 1.00 0.00 C ATOM 52 CG2 VAL A 36 -0.394 7.281 0.513 1.00 0.00 C ATOM 0 H VAL A 36 -2.370 7.838 2.391 1.00 0.00 H new ATOM 0 HA VAL A 36 -3.717 8.015 -0.217 1.00 0.00 H new ATOM 0 HB VAL A 36 -1.648 6.969 -1.192 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -0.437 9.128 -1.433 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -2.199 9.324 -1.589 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -1.382 9.788 -0.077 1.00 0.00 H new ATOM 0 HG21 VAL A 36 0.525 7.377 -0.065 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -0.347 7.938 1.381 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -0.507 6.249 0.845 1.00 0.00 H new ATOM 62 N ASP A 37 -4.089 5.522 -0.234 1.00 0.00 N ATOM 63 CA ASP A 37 -4.446 4.117 -0.161 1.00 0.00 C ATOM 64 C ASP A 37 -3.516 3.292 -1.042 1.00 0.00 C ATOM 65 O ASP A 37 -3.380 3.523 -2.245 1.00 0.00 O ATOM 66 CB ASP A 37 -5.937 3.888 -0.503 1.00 0.00 C ATOM 67 CG ASP A 37 -6.371 4.403 -1.871 1.00 0.00 C ATOM 68 OD1 ASP A 37 -6.372 5.632 -2.086 1.00 0.00 O ATOM 69 OD2 ASP A 37 -6.752 3.586 -2.717 1.00 0.00 O ATOM 0 H ASP A 37 -4.511 6.021 -1.017 1.00 0.00 H new ATOM 0 HA ASP A 37 -4.316 3.780 0.867 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -6.146 2.820 -0.451 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -6.548 4.370 0.260 1.00 0.00 H new ATOM 74 N ILE A 38 -2.839 2.345 -0.414 1.00 0.00 N ATOM 75 CA ILE A 38 -1.859 1.520 -1.102 1.00 0.00 C ATOM 76 C ILE A 38 -2.318 0.079 -1.184 1.00 0.00 C ATOM 77 O ILE A 38 -2.625 -0.561 -0.179 1.00 0.00 O ATOM 78 CB ILE A 38 -0.465 1.573 -0.444 1.00 0.00 C ATOM 79 CG1 ILE A 38 -0.568 1.473 1.083 1.00 0.00 C ATOM 80 CG2 ILE A 38 0.265 2.836 -0.858 1.00 0.00 C ATOM 81 CD1 ILE A 38 0.578 0.738 1.710 1.00 0.00 C ATOM 0 H ILE A 38 -2.951 2.128 0.576 1.00 0.00 H new ATOM 0 HA ILE A 38 -1.772 1.935 -2.106 1.00 0.00 H new ATOM 0 HB ILE A 38 0.109 0.714 -0.791 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -0.619 2.478 1.503 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -1.499 0.970 1.345 1.00 0.00 H new ATOM 0 HG21 ILE A 38 1.247 2.860 -0.386 1.00 0.00 H new ATOM 0 HG22 ILE A 38 0.383 2.850 -1.942 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.309 3.708 -0.544 1.00 0.00 H new ATOM 0 HD11 ILE A 38 0.441 0.705 2.791 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.617 -0.278 1.318 1.00 0.00 H new ATOM 0 HD13 ILE A 38 1.511 1.252 1.478 1.00 0.00 H new ATOM 93 N LEU A 39 -2.286 -0.440 -2.389 1.00 0.00 N ATOM 94 CA LEU A 39 -2.892 -1.706 -2.706 1.00 0.00 C ATOM 95 C LEU A 39 -1.800 -2.732 -2.945 1.00 0.00 C ATOM 96 O LEU A 39 -0.897 -2.510 -3.744 1.00 0.00 O ATOM 97 CB LEU A 39 -3.771 -1.516 -3.949 1.00 0.00 C ATOM 98 CG LEU A 39 -4.904 -2.517 -4.154 1.00 0.00 C ATOM 99 CD1 LEU A 39 -6.068 -1.843 -4.861 1.00 0.00 C ATOM 100 CD2 LEU A 39 -4.430 -3.693 -4.975 1.00 0.00 C ATOM 0 H LEU A 39 -1.833 0.012 -3.183 1.00 0.00 H new ATOM 0 HA LEU A 39 -3.515 -2.065 -1.887 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.205 -0.517 -3.908 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -3.127 -1.548 -4.828 1.00 0.00 H new ATOM 0 HG LEU A 39 -5.228 -2.876 -3.177 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -6.873 -2.564 -5.004 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -6.429 -1.011 -4.256 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -5.738 -1.470 -5.831 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -5.251 -4.396 -5.111 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -4.087 -3.343 -5.949 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -3.609 -4.190 -4.459 1.00 0.00 H new ATOM 112 N CYS A 40 -1.896 -3.845 -2.227 1.00 0.00 N ATOM 113 CA CYS A 40 -0.873 -4.886 -2.258 1.00 0.00 C ATOM 114 C CYS A 40 -0.766 -5.588 -3.583 1.00 0.00 C ATOM 115 O CYS A 40 -1.744 -5.772 -4.306 1.00 0.00 O ATOM 116 CB CYS A 40 -1.138 -5.955 -1.223 1.00 0.00 C ATOM 117 SG CYS A 40 -0.371 -5.682 0.386 1.00 0.00 S ATOM 0 H CYS A 40 -2.681 -4.052 -1.609 1.00 0.00 H new ATOM 0 HA CYS A 40 0.056 -4.354 -2.056 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.215 -6.042 -1.083 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.790 -6.911 -1.615 1.00 0.00 H new ATOM 122 N ASN A 41 0.445 -6.009 -3.859 1.00 0.00 N ATOM 123 CA ASN A 41 0.717 -6.895 -4.969 1.00 0.00 C ATOM 124 C ASN A 41 0.570 -8.361 -4.504 1.00 0.00 C ATOM 125 O ASN A 41 0.534 -9.283 -5.320 1.00 0.00 O ATOM 126 CB ASN A 41 2.138 -6.642 -5.501 1.00 0.00 C ATOM 127 CG ASN A 41 2.400 -5.178 -5.862 1.00 0.00 C ATOM 128 OD1 ASN A 41 1.500 -4.454 -6.285 1.00 0.00 O ATOM 129 ND2 ASN A 41 3.636 -4.734 -5.694 1.00 0.00 N ATOM 0 H ASN A 41 1.271 -5.748 -3.321 1.00 0.00 H new ATOM 0 HA ASN A 41 0.005 -6.704 -5.772 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.861 -6.958 -4.749 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.304 -7.261 -6.383 1.00 0.00 H new ATOM 0 HD21 ASN A 41 3.865 -3.765 -5.917 1.00 0.00 H new ATOM 0 HD22 ASN A 41 4.359 -5.361 -5.341 1.00 0.00 H new ATOM 136 N ASP A 42 0.486 -8.548 -3.169 1.00 0.00 N ATOM 137 CA ASP A 42 0.379 -9.874 -2.557 1.00 0.00 C ATOM 138 C ASP A 42 -1.057 -10.230 -2.128 1.00 0.00 C ATOM 139 O ASP A 42 -1.587 -11.247 -2.564 1.00 0.00 O ATOM 140 CB ASP A 42 1.358 -10.004 -1.367 1.00 0.00 C ATOM 141 CG ASP A 42 1.338 -8.823 -0.402 1.00 0.00 C ATOM 142 OD1 ASP A 42 0.478 -8.778 0.491 1.00 0.00 O ATOM 143 OD2 ASP A 42 2.177 -7.928 -0.546 1.00 0.00 O ATOM 0 H ASP A 42 0.491 -7.783 -2.495 1.00 0.00 H new ATOM 0 HA ASP A 42 0.655 -10.595 -3.326 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.120 -10.913 -0.814 1.00 0.00 H new ATOM 0 HB3 ASP A 42 2.369 -10.123 -1.756 1.00 0.00 H new ATOM 148 N CYS A 43 -1.696 -9.396 -1.294 1.00 0.00 N ATOM 149 CA CYS A 43 -3.055 -9.687 -0.804 1.00 0.00 C ATOM 150 C CYS A 43 -4.113 -8.950 -1.624 1.00 0.00 C ATOM 151 O CYS A 43 -5.309 -9.154 -1.419 1.00 0.00 O ATOM 152 CB CYS A 43 -3.200 -9.361 0.710 1.00 0.00 C ATOM 153 SG CYS A 43 -3.490 -7.601 1.161 1.00 0.00 S ATOM 0 H CYS A 43 -1.300 -8.523 -0.947 1.00 0.00 H new ATOM 0 HA CYS A 43 -3.219 -10.757 -0.929 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -4.025 -9.953 1.106 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.295 -9.696 1.217 1.00 0.00 H new ATOM 158 N ASN A 44 -3.636 -8.106 -2.569 1.00 0.00 N ATOM 159 CA ASN A 44 -4.469 -7.322 -3.497 1.00 0.00 C ATOM 160 C ASN A 44 -5.516 -6.437 -2.792 1.00 0.00 C ATOM 161 O ASN A 44 -6.585 -6.155 -3.334 1.00 0.00 O ATOM 162 CB ASN A 44 -5.105 -8.250 -4.540 1.00 0.00 C ATOM 163 CG ASN A 44 -4.086 -8.801 -5.524 1.00 0.00 C ATOM 164 OD1 ASN A 44 -2.917 -9.032 -5.199 1.00 0.00 O ATOM 165 ND2 ASN A 44 -4.513 -8.987 -6.741 1.00 0.00 N ATOM 0 H ASN A 44 -2.637 -7.951 -2.706 1.00 0.00 H new ATOM 0 HA ASN A 44 -3.809 -6.619 -4.006 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -5.600 -9.078 -4.032 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -5.875 -7.705 -5.086 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -3.875 -9.333 -7.458 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -5.485 -8.786 -6.977 1.00 0.00 H new ATOM 172 N GLY A 45 -5.165 -5.964 -1.597 1.00 0.00 N ATOM 173 CA GLY A 45 -6.037 -5.109 -0.820 1.00 0.00 C ATOM 174 C GLY A 45 -5.346 -3.824 -0.430 1.00 0.00 C ATOM 175 O GLY A 45 -4.130 -3.822 -0.187 1.00 0.00 O ATOM 0 H GLY A 45 -4.271 -6.166 -1.149 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -6.933 -4.881 -1.397 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -6.361 -5.636 0.077 1.00 0.00 H new ATOM 179 N ARG A 46 -6.115 -2.750 -0.363 1.00 0.00 N ATOM 180 CA ARG A 46 -5.564 -1.424 -0.154 1.00 0.00 C ATOM 181 C ARG A 46 -5.790 -0.927 1.277 1.00 0.00 C ATOM 182 O ARG A 46 -6.742 -1.324 1.950 1.00 0.00 O ATOM 183 CB ARG A 46 -6.144 -0.444 -1.188 1.00 0.00 C ATOM 184 CG ARG A 46 -7.631 -0.194 -1.052 1.00 0.00 C ATOM 185 CD ARG A 46 -8.151 0.715 -2.145 1.00 0.00 C ATOM 186 NE ARG A 46 -9.603 0.859 -2.082 1.00 0.00 N ATOM 187 CZ ARG A 46 -10.280 1.927 -2.501 1.00 0.00 C ATOM 188 NH1 ARG A 46 -9.645 3.005 -2.952 1.00 0.00 N ATOM 189 NH2 ARG A 46 -11.602 1.926 -2.439 1.00 0.00 N ATOM 0 H ARG A 46 -7.131 -2.773 -0.451 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.485 -1.481 -0.295 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.619 0.507 -1.102 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.943 -0.830 -2.188 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -8.164 -1.144 -1.086 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -7.837 0.253 -0.079 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -7.684 1.696 -2.056 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.867 0.314 -3.118 1.00 0.00 H new ATOM 0 HE ARG A 46 -10.138 0.085 -1.688 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -8.626 3.022 -2.981 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -10.177 3.815 -3.269 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -12.095 1.112 -2.072 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -12.128 2.740 -2.758 1.00 0.00 H new ATOM 203 N SER A 47 -4.878 -0.082 1.741 1.00 0.00 N ATOM 204 CA SER A 47 -4.946 0.486 3.082 1.00 0.00 C ATOM 205 C SER A 47 -4.604 1.967 3.043 1.00 0.00 C ATOM 206 O SER A 47 -3.550 2.348 2.529 1.00 0.00 O ATOM 207 CB SER A 47 -3.976 -0.240 4.016 1.00 0.00 C ATOM 208 OG SER A 47 -4.264 -1.630 4.080 1.00 0.00 O ATOM 0 H SER A 47 -4.071 0.229 1.199 1.00 0.00 H new ATOM 0 HA SER A 47 -5.962 0.363 3.458 1.00 0.00 H new ATOM 0 HB2 SER A 47 -2.954 -0.094 3.667 1.00 0.00 H new ATOM 0 HB3 SER A 47 -4.037 0.193 5.015 1.00 0.00 H new ATOM 0 HG SER A 47 -4.769 -1.822 4.897 1.00 0.00 H new ATOM 214 N THR A 48 -5.490 2.791 3.585 1.00 0.00 N ATOM 215 CA THR A 48 -5.283 4.226 3.596 1.00 0.00 C ATOM 216 C THR A 48 -4.473 4.628 4.830 1.00 0.00 C ATOM 217 O THR A 48 -4.936 4.531 5.969 1.00 0.00 O ATOM 218 CB THR A 48 -6.623 4.993 3.549 1.00 0.00 C ATOM 219 OG1 THR A 48 -7.493 4.394 2.577 1.00 0.00 O ATOM 220 CG2 THR A 48 -6.403 6.452 3.172 1.00 0.00 C ATOM 0 H THR A 48 -6.359 2.486 4.023 1.00 0.00 H new ATOM 0 HA THR A 48 -4.723 4.495 2.700 1.00 0.00 H new ATOM 0 HB THR A 48 -7.073 4.944 4.541 1.00 0.00 H new ATOM 0 HG1 THR A 48 -8.342 4.883 2.552 1.00 0.00 H new ATOM 0 HG21 THR A 48 -7.362 6.970 3.146 1.00 0.00 H new ATOM 0 HG22 THR A 48 -5.755 6.925 3.910 1.00 0.00 H new ATOM 0 HG23 THR A 48 -5.934 6.507 2.190 1.00 0.00 H new ATOM 228 N VAL A 49 -3.246 5.044 4.563 1.00 0.00 N ATOM 229 CA VAL A 49 -2.269 5.412 5.584 1.00 0.00 C ATOM 230 C VAL A 49 -1.690 6.783 5.271 1.00 0.00 C ATOM 231 O VAL A 49 -1.973 7.345 4.218 1.00 0.00 O ATOM 232 CB VAL A 49 -1.101 4.387 5.667 1.00 0.00 C ATOM 233 CG1 VAL A 49 -1.530 3.119 6.372 1.00 0.00 C ATOM 234 CG2 VAL A 49 -0.562 4.042 4.282 1.00 0.00 C ATOM 0 H VAL A 49 -2.890 5.139 3.612 1.00 0.00 H new ATOM 0 HA VAL A 49 -2.789 5.422 6.542 1.00 0.00 H new ATOM 0 HB VAL A 49 -0.307 4.860 6.245 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -0.691 2.424 6.413 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -1.854 3.358 7.385 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -2.355 2.660 5.826 1.00 0.00 H new ATOM 0 HG21 VAL A 49 0.253 3.324 4.377 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -1.360 3.608 3.679 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -0.193 4.947 3.799 1.00 0.00 H new ATOM 244 N GLN A 50 -0.888 7.323 6.186 1.00 0.00 N ATOM 245 CA GLN A 50 -0.139 8.550 5.917 1.00 0.00 C ATOM 246 C GLN A 50 1.032 8.241 4.977 1.00 0.00 C ATOM 247 O GLN A 50 1.506 7.101 4.918 1.00 0.00 O ATOM 248 CB GLN A 50 0.392 9.190 7.213 1.00 0.00 C ATOM 249 CG GLN A 50 -0.631 9.987 8.025 1.00 0.00 C ATOM 250 CD GLN A 50 -1.582 9.144 8.849 1.00 0.00 C ATOM 251 OE1 GLN A 50 -2.755 8.860 8.307 1.00 0.00 O flip ATOM 252 NE2 GLN A 50 -1.275 8.773 9.973 1.00 0.00 N flip ATOM 0 H GLN A 50 -0.740 6.933 7.117 1.00 0.00 H new ATOM 0 HA GLN A 50 -0.818 9.262 5.447 1.00 0.00 H new ATOM 0 HB2 GLN A 50 0.797 8.401 7.847 1.00 0.00 H new ATOM 0 HB3 GLN A 50 1.220 9.851 6.958 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -0.097 10.664 8.692 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.214 10.605 7.342 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -0.361 9.012 10.357 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -1.933 8.225 10.527 1.00 0.00 H new ATOM 261 N PHE A 51 1.485 9.246 4.235 1.00 0.00 N ATOM 262 CA PHE A 51 2.561 9.066 3.266 1.00 0.00 C ATOM 263 C PHE A 51 3.912 8.980 3.966 1.00 0.00 C ATOM 264 O PHE A 51 4.335 9.910 4.657 1.00 0.00 O ATOM 265 CB PHE A 51 2.558 10.198 2.228 1.00 0.00 C ATOM 266 CG PHE A 51 3.617 10.054 1.164 1.00 0.00 C ATOM 267 CD1 PHE A 51 3.472 9.124 0.146 1.00 0.00 C ATOM 268 CD2 PHE A 51 4.767 10.832 1.196 1.00 0.00 C ATOM 269 CE1 PHE A 51 4.446 8.981 -0.821 1.00 0.00 C ATOM 270 CE2 PHE A 51 5.743 10.690 0.233 1.00 0.00 C ATOM 271 CZ PHE A 51 5.583 9.762 -0.775 1.00 0.00 C ATOM 0 H PHE A 51 1.122 10.198 4.286 1.00 0.00 H new ATOM 0 HA PHE A 51 2.389 8.126 2.742 1.00 0.00 H new ATOM 0 HB2 PHE A 51 1.579 10.237 1.750 1.00 0.00 H new ATOM 0 HB3 PHE A 51 2.700 11.149 2.741 1.00 0.00 H new ATOM 0 HD1 PHE A 51 2.588 8.505 0.109 1.00 0.00 H new ATOM 0 HD2 PHE A 51 4.898 11.557 1.985 1.00 0.00 H new ATOM 0 HE1 PHE A 51 4.319 8.258 -1.613 1.00 0.00 H new ATOM 0 HE2 PHE A 51 6.631 11.304 0.268 1.00 0.00 H new ATOM 0 HZ PHE A 51 6.348 9.647 -1.529 1.00 0.00 H new ATOM 281 N HIS A 52 4.564 7.845 3.775 1.00 0.00 N ATOM 282 CA HIS A 52 5.888 7.593 4.315 1.00 0.00 C ATOM 283 C HIS A 52 6.866 7.474 3.146 1.00 0.00 C ATOM 284 O HIS A 52 6.640 6.694 2.226 1.00 0.00 O ATOM 285 CB HIS A 52 5.861 6.309 5.170 1.00 0.00 C ATOM 286 CG HIS A 52 7.039 6.131 6.077 1.00 0.00 C ATOM 287 ND1 HIS A 52 8.006 5.173 5.874 1.00 0.00 N ATOM 288 CD2 HIS A 52 7.383 6.779 7.216 1.00 0.00 C ATOM 289 CE1 HIS A 52 8.895 5.232 6.846 1.00 0.00 C ATOM 290 NE2 HIS A 52 8.540 6.200 7.672 1.00 0.00 N ATOM 0 H HIS A 52 4.185 7.066 3.236 1.00 0.00 H new ATOM 0 HA HIS A 52 6.209 8.410 4.961 1.00 0.00 H new ATOM 0 HB2 HIS A 52 4.953 6.311 5.773 1.00 0.00 H new ATOM 0 HB3 HIS A 52 5.800 5.448 4.505 1.00 0.00 H new ATOM 0 HD1 HIS A 52 8.031 4.518 5.092 1.00 0.00 H new ATOM 0 HD2 HIS A 52 6.848 7.596 7.677 1.00 0.00 H new ATOM 0 HE1 HIS A 52 9.763 4.598 6.949 1.00 0.00 H new ATOM 299 N ILE A 53 7.941 8.255 3.191 1.00 0.00 N ATOM 300 CA ILE A 53 8.902 8.349 2.077 1.00 0.00 C ATOM 301 C ILE A 53 9.635 7.006 1.860 1.00 0.00 C ATOM 302 O ILE A 53 9.901 6.612 0.724 1.00 0.00 O ATOM 303 CB ILE A 53 9.925 9.521 2.295 1.00 0.00 C ATOM 304 CG1 ILE A 53 9.226 10.891 2.263 1.00 0.00 C ATOM 305 CG2 ILE A 53 11.053 9.524 1.262 1.00 0.00 C ATOM 306 CD1 ILE A 53 8.686 11.373 3.599 1.00 0.00 C ATOM 0 H ILE A 53 8.177 8.841 3.992 1.00 0.00 H new ATOM 0 HA ILE A 53 8.334 8.573 1.174 1.00 0.00 H new ATOM 0 HB ILE A 53 10.359 9.348 3.280 1.00 0.00 H new ATOM 0 HG12 ILE A 53 9.931 11.632 1.885 1.00 0.00 H new ATOM 0 HG13 ILE A 53 8.401 10.844 1.552 1.00 0.00 H new ATOM 0 HG21 ILE A 53 11.728 10.356 1.463 1.00 0.00 H new ATOM 0 HG22 ILE A 53 11.605 8.586 1.323 1.00 0.00 H new ATOM 0 HG23 ILE A 53 10.631 9.633 0.263 1.00 0.00 H new ATOM 0 HD11 ILE A 53 8.213 12.346 3.470 1.00 0.00 H new ATOM 0 HD12 ILE A 53 7.952 10.659 3.974 1.00 0.00 H new ATOM 0 HD13 ILE A 53 9.505 11.460 4.313 1.00 0.00 H new ATOM 318 N LEU A 54 9.896 6.284 2.949 1.00 0.00 N ATOM 319 CA LEU A 54 10.577 4.989 2.876 1.00 0.00 C ATOM 320 C LEU A 54 9.593 3.798 2.856 1.00 0.00 C ATOM 321 O LEU A 54 9.939 2.695 3.286 1.00 0.00 O ATOM 322 CB LEU A 54 11.575 4.840 4.045 1.00 0.00 C ATOM 323 CG LEU A 54 13.006 5.376 3.815 1.00 0.00 C ATOM 324 CD1 LEU A 54 13.612 4.792 2.545 1.00 0.00 C ATOM 325 CD2 LEU A 54 13.051 6.902 3.778 1.00 0.00 C ATOM 0 H LEU A 54 9.646 6.573 3.895 1.00 0.00 H new ATOM 0 HA LEU A 54 11.119 4.969 1.931 1.00 0.00 H new ATOM 0 HB2 LEU A 54 11.158 5.349 4.914 1.00 0.00 H new ATOM 0 HB3 LEU A 54 11.646 3.782 4.298 1.00 0.00 H new ATOM 0 HG LEU A 54 13.605 5.053 4.666 1.00 0.00 H new ATOM 0 HD11 LEU A 54 14.619 5.186 2.408 1.00 0.00 H new ATOM 0 HD12 LEU A 54 13.656 3.706 2.629 1.00 0.00 H new ATOM 0 HD13 LEU A 54 12.996 5.065 1.689 1.00 0.00 H new ATOM 0 HD21 LEU A 54 14.077 7.232 3.614 1.00 0.00 H new ATOM 0 HD22 LEU A 54 12.419 7.265 2.967 1.00 0.00 H new ATOM 0 HD23 LEU A 54 12.689 7.300 4.726 1.00 0.00 H new ATOM 337 N GLY A 55 8.375 4.023 2.349 1.00 0.00 N ATOM 338 CA GLY A 55 7.427 2.930 2.171 1.00 0.00 C ATOM 339 C GLY A 55 6.289 2.940 3.170 1.00 0.00 C ATOM 340 O GLY A 55 6.506 3.119 4.369 1.00 0.00 O ATOM 0 H GLY A 55 8.031 4.939 2.060 1.00 0.00 H new ATOM 0 HA2 GLY A 55 7.014 2.980 1.163 1.00 0.00 H new ATOM 0 HA3 GLY A 55 7.960 1.982 2.251 1.00 0.00 H new ATOM 344 N MET A 56 5.073 2.732 2.673 1.00 0.00 N ATOM 345 CA MET A 56 3.871 2.743 3.512 1.00 0.00 C ATOM 346 C MET A 56 3.478 1.321 3.952 1.00 0.00 C ATOM 347 O MET A 56 4.047 0.333 3.478 1.00 0.00 O ATOM 348 CB MET A 56 2.694 3.403 2.772 1.00 0.00 C ATOM 349 CG MET A 56 2.752 4.924 2.667 1.00 0.00 C ATOM 350 SD MET A 56 3.862 5.542 1.387 1.00 0.00 S ATOM 351 CE MET A 56 2.997 5.076 -0.103 1.00 0.00 C ATOM 0 H MET A 56 4.890 2.552 1.686 1.00 0.00 H new ATOM 0 HA MET A 56 4.103 3.326 4.403 1.00 0.00 H new ATOM 0 HB2 MET A 56 2.643 2.989 1.765 1.00 0.00 H new ATOM 0 HB3 MET A 56 1.769 3.126 3.278 1.00 0.00 H new ATOM 0 HG2 MET A 56 1.748 5.301 2.473 1.00 0.00 H new ATOM 0 HG3 MET A 56 3.065 5.331 3.629 1.00 0.00 H new ATOM 0 HE1 MET A 56 3.278 5.749 -0.913 1.00 0.00 H new ATOM 0 HE2 MET A 56 3.262 4.054 -0.373 1.00 0.00 H new ATOM 0 HE3 MET A 56 1.922 5.140 0.065 1.00 0.00 H new ATOM 361 N LYS A 57 2.483 1.220 4.844 1.00 0.00 N ATOM 362 CA LYS A 57 2.072 -0.071 5.404 1.00 0.00 C ATOM 363 C LYS A 57 0.623 -0.435 5.044 1.00 0.00 C ATOM 364 O LYS A 57 -0.290 0.376 5.166 1.00 0.00 O ATOM 365 CB LYS A 57 2.233 -0.065 6.935 1.00 0.00 C ATOM 366 CG LYS A 57 1.834 -1.385 7.593 1.00 0.00 C ATOM 367 CD LYS A 57 1.920 -1.342 9.103 1.00 0.00 C ATOM 368 CE LYS A 57 3.348 -1.463 9.600 1.00 0.00 C ATOM 369 NZ LYS A 57 3.384 -1.731 11.059 1.00 0.00 N ATOM 0 H LYS A 57 1.950 2.017 5.192 1.00 0.00 H new ATOM 0 HA LYS A 57 2.723 -0.826 4.963 1.00 0.00 H new ATOM 0 HB2 LYS A 57 3.271 0.157 7.183 1.00 0.00 H new ATOM 0 HB3 LYS A 57 1.627 0.739 7.353 1.00 0.00 H new ATOM 0 HG2 LYS A 57 0.815 -1.638 7.300 1.00 0.00 H new ATOM 0 HG3 LYS A 57 2.479 -2.180 7.220 1.00 0.00 H new ATOM 0 HD2 LYS A 57 1.490 -0.407 9.463 1.00 0.00 H new ATOM 0 HD3 LYS A 57 1.322 -2.151 9.522 1.00 0.00 H new ATOM 0 HE2 LYS A 57 3.855 -2.267 9.067 1.00 0.00 H new ATOM 0 HE3 LYS A 57 3.891 -0.544 9.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 4.372 -1.826 11.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 2.935 -0.943 11.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 2.870 -2.612 11.263 1.00 0.00 H new ATOM 383 N CYS A 58 0.438 -1.668 4.576 1.00 0.00 N ATOM 384 CA CYS A 58 -0.885 -2.276 4.459 1.00 0.00 C ATOM 385 C CYS A 58 -1.297 -2.828 5.819 1.00 0.00 C ATOM 386 O CYS A 58 -0.596 -3.648 6.379 1.00 0.00 O ATOM 387 CB CYS A 58 -0.830 -3.382 3.404 1.00 0.00 C ATOM 388 SG CYS A 58 -2.218 -4.573 3.357 1.00 0.00 S ATOM 0 H CYS A 58 1.200 -2.272 4.268 1.00 0.00 H new ATOM 0 HA CYS A 58 -1.625 -1.539 4.148 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -0.759 -2.909 2.424 1.00 0.00 H new ATOM 0 HB3 CYS A 58 0.091 -3.945 3.554 1.00 0.00 H new ATOM 393 N LYS A 59 -2.432 -2.377 6.339 1.00 0.00 N ATOM 394 CA LYS A 59 -2.895 -2.754 7.685 1.00 0.00 C ATOM 395 C LYS A 59 -3.492 -4.166 7.711 1.00 0.00 C ATOM 396 O LYS A 59 -3.657 -4.762 8.774 1.00 0.00 O ATOM 397 CB LYS A 59 -3.949 -1.755 8.176 1.00 0.00 C ATOM 398 CG LYS A 59 -3.458 -0.321 8.233 1.00 0.00 C ATOM 399 CD LYS A 59 -4.551 0.625 8.702 1.00 0.00 C ATOM 400 CE LYS A 59 -4.053 2.059 8.774 1.00 0.00 C ATOM 401 NZ LYS A 59 -5.113 3.002 9.211 1.00 0.00 N ATOM 0 H LYS A 59 -3.061 -1.742 5.848 1.00 0.00 H new ATOM 0 HA LYS A 59 -2.026 -2.739 8.343 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -4.817 -1.805 7.519 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -4.284 -2.054 9.169 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -2.604 -0.254 8.907 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -3.110 -0.015 7.246 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -5.400 0.567 8.021 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -4.907 0.313 9.684 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -3.212 2.115 9.465 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -3.681 2.362 7.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -4.727 3.967 9.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -5.905 2.970 8.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -5.451 2.731 10.157 1.00 0.00 H new ATOM 415 N ILE A 60 -3.797 -4.697 6.522 1.00 0.00 N ATOM 416 CA ILE A 60 -4.479 -5.981 6.373 1.00 0.00 C ATOM 417 C ILE A 60 -3.503 -7.157 6.541 1.00 0.00 C ATOM 418 O ILE A 60 -3.859 -8.184 7.119 1.00 0.00 O ATOM 419 CB ILE A 60 -5.183 -6.067 4.981 1.00 0.00 C ATOM 420 CG1 ILE A 60 -5.963 -4.768 4.694 1.00 0.00 C ATOM 421 CG2 ILE A 60 -6.132 -7.261 4.927 1.00 0.00 C ATOM 422 CD1 ILE A 60 -6.466 -4.636 3.268 1.00 0.00 C ATOM 0 H ILE A 60 -3.576 -4.245 5.635 1.00 0.00 H new ATOM 0 HA ILE A 60 -5.231 -6.049 7.159 1.00 0.00 H new ATOM 0 HB ILE A 60 -4.414 -6.198 4.220 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -6.814 -4.713 5.372 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -5.321 -3.917 4.919 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -6.611 -7.301 3.949 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -5.570 -8.180 5.094 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -6.893 -7.156 5.700 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -7.002 -3.694 3.157 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -5.620 -4.655 2.581 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -7.137 -5.464 3.041 1.00 0.00 H new ATOM 434 N CYS A 61 -2.262 -6.993 6.072 1.00 0.00 N ATOM 435 CA CYS A 61 -1.298 -8.097 6.109 1.00 0.00 C ATOM 436 C CYS A 61 0.119 -7.637 6.483 1.00 0.00 C ATOM 437 O CYS A 61 1.050 -8.439 6.435 1.00 0.00 O ATOM 438 CB CYS A 61 -1.282 -8.826 4.763 1.00 0.00 C ATOM 439 SG CYS A 61 -0.404 -7.938 3.444 1.00 0.00 S ATOM 0 H CYS A 61 -1.906 -6.126 5.670 1.00 0.00 H new ATOM 0 HA CYS A 61 -1.625 -8.780 6.893 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -0.819 -9.804 4.898 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -2.310 -9.001 4.445 1.00 0.00 H new ATOM 444 N GLU A 62 0.263 -6.335 6.822 1.00 0.00 N ATOM 445 CA GLU A 62 1.528 -5.732 7.328 1.00 0.00 C ATOM 446 C GLU A 62 2.658 -5.728 6.275 1.00 0.00 C ATOM 447 O GLU A 62 3.842 -5.748 6.614 1.00 0.00 O ATOM 448 CB GLU A 62 1.990 -6.429 8.629 1.00 0.00 C ATOM 449 CG GLU A 62 1.038 -6.248 9.805 1.00 0.00 C ATOM 450 CD GLU A 62 0.916 -4.803 10.250 1.00 0.00 C ATOM 451 OE1 GLU A 62 1.784 -4.343 11.021 1.00 0.00 O ATOM 452 OE2 GLU A 62 -0.034 -4.121 9.824 1.00 0.00 O ATOM 0 H GLU A 62 -0.501 -5.663 6.753 1.00 0.00 H new ATOM 0 HA GLU A 62 1.306 -4.688 7.549 1.00 0.00 H new ATOM 0 HB2 GLU A 62 2.111 -7.495 8.434 1.00 0.00 H new ATOM 0 HB3 GLU A 62 2.971 -6.043 8.907 1.00 0.00 H new ATOM 0 HG2 GLU A 62 0.052 -6.622 9.529 1.00 0.00 H new ATOM 0 HG3 GLU A 62 1.385 -6.853 10.643 1.00 0.00 H new ATOM 459 N SER A 63 2.278 -5.637 5.006 1.00 0.00 N ATOM 460 CA SER A 63 3.237 -5.710 3.907 1.00 0.00 C ATOM 461 C SER A 63 3.491 -4.330 3.295 1.00 0.00 C ATOM 462 O SER A 63 2.576 -3.500 3.203 1.00 0.00 O ATOM 463 CB SER A 63 2.718 -6.679 2.837 1.00 0.00 C ATOM 464 OG SER A 63 3.630 -6.833 1.766 1.00 0.00 O ATOM 0 H SER A 63 1.310 -5.512 4.711 1.00 0.00 H new ATOM 0 HA SER A 63 4.185 -6.076 4.301 1.00 0.00 H new ATOM 0 HB2 SER A 63 2.527 -7.651 3.292 1.00 0.00 H new ATOM 0 HB3 SER A 63 1.766 -6.315 2.451 1.00 0.00 H new ATOM 0 HG SER A 63 3.180 -7.272 1.014 1.00 0.00 H new ATOM 470 N TYR A 64 4.740 -4.099 2.883 1.00 0.00 N ATOM 471 CA TYR A 64 5.123 -2.878 2.171 1.00 0.00 C ATOM 472 C TYR A 64 5.130 -3.110 0.652 1.00 0.00 C ATOM 473 O TYR A 64 5.353 -2.171 -0.119 1.00 0.00 O ATOM 474 CB TYR A 64 6.498 -2.352 2.652 1.00 0.00 C ATOM 475 CG TYR A 64 7.675 -3.294 2.445 1.00 0.00 C ATOM 476 CD1 TYR A 64 8.003 -4.243 3.401 1.00 0.00 C ATOM 477 CD2 TYR A 64 8.462 -3.222 1.298 1.00 0.00 C ATOM 478 CE1 TYR A 64 9.071 -5.099 3.224 1.00 0.00 C ATOM 479 CE2 TYR A 64 9.532 -4.073 1.111 1.00 0.00 C ATOM 480 CZ TYR A 64 9.834 -5.014 2.077 1.00 0.00 C ATOM 481 OH TYR A 64 10.904 -5.867 1.896 1.00 0.00 O ATOM 0 H TYR A 64 5.511 -4.750 3.033 1.00 0.00 H new ATOM 0 HA TYR A 64 4.378 -2.116 2.398 1.00 0.00 H new ATOM 0 HB2 TYR A 64 6.710 -1.417 2.134 1.00 0.00 H new ATOM 0 HB3 TYR A 64 6.426 -2.119 3.714 1.00 0.00 H new ATOM 0 HD1 TYR A 64 7.411 -4.314 4.302 1.00 0.00 H new ATOM 0 HD2 TYR A 64 8.231 -2.487 0.541 1.00 0.00 H new ATOM 0 HE1 TYR A 64 9.309 -5.833 3.980 1.00 0.00 H new ATOM 0 HE2 TYR A 64 10.130 -4.004 0.214 1.00 0.00 H new ATOM 0 HH TYR A 64 11.334 -5.675 1.036 1.00 0.00 H new ATOM 491 N ASN A 65 4.909 -4.372 0.241 1.00 0.00 N ATOM 492 CA ASN A 65 4.815 -4.756 -1.174 1.00 0.00 C ATOM 493 C ASN A 65 3.474 -4.284 -1.742 1.00 0.00 C ATOM 494 O ASN A 65 2.477 -5.018 -1.760 1.00 0.00 O ATOM 495 CB ASN A 65 4.973 -6.282 -1.318 1.00 0.00 C ATOM 496 CG ASN A 65 4.937 -6.783 -2.756 1.00 0.00 C ATOM 497 OD1 ASN A 65 5.392 -6.112 -3.679 1.00 0.00 O ATOM 498 ND2 ASN A 65 4.363 -7.961 -2.956 1.00 0.00 N ATOM 0 H ASN A 65 4.791 -5.154 0.885 1.00 0.00 H new ATOM 0 HA ASN A 65 5.617 -4.280 -1.738 1.00 0.00 H new ATOM 0 HB2 ASN A 65 5.918 -6.582 -0.865 1.00 0.00 H new ATOM 0 HB3 ASN A 65 4.179 -6.772 -0.755 1.00 0.00 H new ATOM 0 HD21 ASN A 65 4.288 -8.338 -3.901 1.00 0.00 H new ATOM 0 HD22 ASN A 65 3.996 -8.490 -2.165 1.00 0.00 H new ATOM 505 N THR A 66 3.453 -3.018 -2.133 1.00 0.00 N ATOM 506 CA THR A 66 2.240 -2.328 -2.526 1.00 0.00 C ATOM 507 C THR A 66 2.527 -1.345 -3.648 1.00 0.00 C ATOM 508 O THR A 66 3.672 -0.950 -3.875 1.00 0.00 O ATOM 509 CB THR A 66 1.619 -1.526 -1.349 1.00 0.00 C ATOM 510 OG1 THR A 66 2.625 -0.724 -0.716 1.00 0.00 O ATOM 511 CG2 THR A 66 0.955 -2.417 -0.308 1.00 0.00 C ATOM 0 H THR A 66 4.290 -2.437 -2.186 1.00 0.00 H new ATOM 0 HA THR A 66 1.539 -3.097 -2.851 1.00 0.00 H new ATOM 0 HB THR A 66 0.842 -0.893 -1.778 1.00 0.00 H new ATOM 0 HG1 THR A 66 2.213 0.084 -0.345 1.00 0.00 H new ATOM 0 HG21 THR A 66 0.540 -1.799 0.488 1.00 0.00 H new ATOM 0 HG22 THR A 66 0.155 -2.990 -0.777 1.00 0.00 H new ATOM 0 HG23 THR A 66 1.694 -3.100 0.110 1.00 0.00 H new ATOM 519 N ALA A 67 1.473 -0.956 -4.321 1.00 0.00 N ATOM 520 CA ALA A 67 1.500 0.100 -5.311 1.00 0.00 C ATOM 521 C ALA A 67 0.409 1.098 -4.949 1.00 0.00 C ATOM 522 O ALA A 67 -0.564 0.723 -4.306 1.00 0.00 O ATOM 523 CB ALA A 67 1.275 -0.482 -6.702 1.00 0.00 C ATOM 0 H ALA A 67 0.550 -1.372 -4.195 1.00 0.00 H new ATOM 0 HA ALA A 67 2.469 0.600 -5.321 1.00 0.00 H new ATOM 0 HB1 ALA A 67 1.297 0.320 -7.440 1.00 0.00 H new ATOM 0 HB2 ALA A 67 2.061 -1.203 -6.926 1.00 0.00 H new ATOM 0 HB3 ALA A 67 0.306 -0.980 -6.736 1.00 0.00 H new ATOM 529 N GLN A 68 0.567 2.360 -5.331 1.00 0.00 N ATOM 530 CA GLN A 68 -0.459 3.366 -5.046 1.00 0.00 C ATOM 531 C GLN A 68 -1.690 3.121 -5.908 1.00 0.00 C ATOM 532 O GLN A 68 -1.597 3.061 -7.136 1.00 0.00 O ATOM 533 CB GLN A 68 0.073 4.778 -5.266 1.00 0.00 C ATOM 534 CG GLN A 68 1.145 5.185 -4.263 1.00 0.00 C ATOM 535 CD GLN A 68 1.711 6.570 -4.526 1.00 0.00 C ATOM 536 OE1 GLN A 68 1.768 7.027 -5.669 1.00 0.00 O ATOM 537 NE2 GLN A 68 2.133 7.248 -3.469 1.00 0.00 N ATOM 0 H GLN A 68 1.383 2.712 -5.832 1.00 0.00 H new ATOM 0 HA GLN A 68 -0.738 3.275 -3.996 1.00 0.00 H new ATOM 0 HB2 GLN A 68 0.483 4.851 -6.274 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -0.756 5.484 -5.207 1.00 0.00 H new ATOM 0 HG2 GLN A 68 0.724 5.156 -3.258 1.00 0.00 H new ATOM 0 HG3 GLN A 68 1.955 4.456 -4.290 1.00 0.00 H new ATOM 0 HE21 GLN A 68 2.069 6.834 -2.539 1.00 0.00 H new ATOM 0 HE22 GLN A 68 2.522 8.184 -3.585 1.00 0.00 H new ATOM 546 N ALA A 69 -2.831 2.935 -5.248 1.00 0.00 N ATOM 547 CA ALA A 69 -4.065 2.592 -5.935 1.00 0.00 C ATOM 548 C ALA A 69 -4.672 3.816 -6.604 1.00 0.00 C ATOM 549 O ALA A 69 -5.027 4.793 -5.942 1.00 0.00 O ATOM 550 CB ALA A 69 -5.055 1.952 -4.978 1.00 0.00 C ATOM 0 H ALA A 69 -2.922 3.017 -4.235 1.00 0.00 H new ATOM 0 HA ALA A 69 -3.828 1.866 -6.713 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -5.971 1.704 -5.514 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -4.622 1.043 -4.560 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -5.284 2.649 -4.172 1.00 0.00 H new ATOM 556 N GLY A 70 -4.750 3.753 -7.924 1.00 0.00 N ATOM 557 CA GLY A 70 -5.301 4.835 -8.706 1.00 0.00 C ATOM 558 C GLY A 70 -5.376 4.463 -10.164 1.00 0.00 C ATOM 559 O GLY A 70 -6.428 4.594 -10.788 1.00 0.00 O ATOM 0 H GLY A 70 -4.434 2.955 -8.475 1.00 0.00 H new ATOM 0 HA2 GLY A 70 -6.297 5.084 -8.339 1.00 0.00 H new ATOM 0 HA3 GLY A 70 -4.685 5.726 -8.585 1.00 0.00 H new ATOM 563 N GLY A 71 -4.258 3.986 -10.702 1.00 0.00 N ATOM 564 CA GLY A 71 -4.225 3.536 -12.074 1.00 0.00 C ATOM 565 C GLY A 71 -2.839 3.131 -12.518 1.00 0.00 C ATOM 566 O GLY A 71 -1.865 3.839 -12.267 1.00 0.00 O ATOM 0 H GLY A 71 -3.371 3.904 -10.205 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -4.902 2.690 -12.192 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -4.593 4.331 -12.723 1.00 0.00 H new ATOM 570 N ARG A 72 -2.752 1.979 -13.167 1.00 0.00 N ATOM 571 CA ARG A 72 -1.504 1.521 -13.757 1.00 0.00 C ATOM 572 C ARG A 72 -1.465 1.959 -15.213 1.00 0.00 C ATOM 573 O ARG A 72 -2.228 1.454 -16.040 1.00 0.00 O ATOM 574 CB ARG A 72 -1.399 -0.002 -13.654 1.00 0.00 C ATOM 575 CG ARG A 72 0.010 -0.547 -13.865 1.00 0.00 C ATOM 576 CD ARG A 72 0.048 -2.068 -13.769 1.00 0.00 C ATOM 577 NE ARG A 72 -0.688 -2.572 -12.602 1.00 0.00 N ATOM 578 CZ ARG A 72 -0.180 -3.324 -11.626 1.00 0.00 C ATOM 579 NH1 ARG A 72 1.117 -3.613 -11.578 1.00 0.00 N ATOM 580 NH2 ARG A 72 -0.979 -3.763 -10.664 1.00 0.00 N ATOM 0 H ARG A 72 -3.537 1.341 -13.298 1.00 0.00 H new ATOM 0 HA ARG A 72 -0.660 1.955 -13.222 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -1.754 -0.314 -12.672 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -2.065 -0.452 -14.391 1.00 0.00 H new ATOM 0 HG2 ARG A 72 0.378 -0.235 -14.842 1.00 0.00 H new ATOM 0 HG3 ARG A 72 0.681 -0.119 -13.120 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -0.376 -2.498 -14.676 1.00 0.00 H new ATOM 0 HD3 ARG A 72 1.085 -2.400 -13.713 1.00 0.00 H new ATOM 0 HE ARG A 72 -1.675 -2.325 -12.532 1.00 0.00 H new ATOM 0 HH11 ARG A 72 1.746 -3.257 -12.298 1.00 0.00 H new ATOM 0 HH12 ARG A 72 1.483 -4.191 -10.821 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -1.971 -3.525 -10.676 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -0.602 -4.339 -9.911 1.00 0.00 H new ATOM 594 N ARG A 73 -0.608 2.927 -15.514 1.00 0.00 N ATOM 595 CA ARG A 73 -0.499 3.442 -16.870 1.00 0.00 C ATOM 596 C ARG A 73 0.373 2.520 -17.726 1.00 0.00 C ATOM 597 O ARG A 73 1.603 2.521 -17.639 1.00 0.00 O ATOM 598 CB ARG A 73 0.025 4.889 -16.887 1.00 0.00 C ATOM 599 CG ARG A 73 0.131 5.491 -18.289 1.00 0.00 C ATOM 600 CD ARG A 73 -1.211 5.508 -19.009 1.00 0.00 C ATOM 601 NE ARG A 73 -1.051 5.409 -20.462 1.00 0.00 N ATOM 602 CZ ARG A 73 -2.061 5.281 -21.330 1.00 0.00 C ATOM 603 NH1 ARG A 73 -3.326 5.320 -20.922 1.00 0.00 N ATOM 604 NH2 ARG A 73 -1.799 5.116 -22.613 1.00 0.00 N ATOM 0 H ARG A 73 0.018 3.368 -14.840 1.00 0.00 H new ATOM 0 HA ARG A 73 -1.499 3.461 -17.303 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -0.635 5.512 -16.283 1.00 0.00 H new ATOM 0 HB3 ARG A 73 1.007 4.915 -16.415 1.00 0.00 H new ATOM 0 HG2 ARG A 73 0.517 6.508 -18.218 1.00 0.00 H new ATOM 0 HG3 ARG A 73 0.849 4.918 -18.876 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -1.824 4.680 -18.654 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -1.743 6.427 -18.764 1.00 0.00 H new ATOM 0 HE ARG A 73 -0.103 5.440 -20.838 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -3.539 5.449 -19.933 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -4.083 5.221 -21.598 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -0.832 5.087 -22.936 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -2.563 5.018 -23.281 1.00 0.00 H new ATOM 618 N ILE A 74 -0.306 1.713 -18.517 1.00 0.00 N ATOM 619 CA ILE A 74 0.320 0.790 -19.443 1.00 0.00 C ATOM 620 C ILE A 74 -0.238 1.029 -20.840 1.00 0.00 C ATOM 621 O ILE A 74 -1.411 0.756 -21.107 1.00 0.00 O ATOM 622 CB ILE A 74 0.124 -0.698 -19.008 1.00 0.00 C ATOM 623 CG1 ILE A 74 -1.285 -0.930 -18.405 1.00 0.00 C ATOM 624 CG2 ILE A 74 1.220 -1.107 -18.030 1.00 0.00 C ATOM 625 CD1 ILE A 74 -1.576 -2.356 -17.977 1.00 0.00 C ATOM 0 H ILE A 74 -1.325 1.680 -18.535 1.00 0.00 H new ATOM 0 HA ILE A 74 1.394 0.974 -19.443 1.00 0.00 H new ATOM 0 HB ILE A 74 0.200 -1.328 -19.894 1.00 0.00 H new ATOM 0 HG12 ILE A 74 -1.405 -0.276 -17.541 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -2.032 -0.628 -19.140 1.00 0.00 H new ATOM 0 HG21 ILE A 74 1.074 -2.146 -17.733 1.00 0.00 H new ATOM 0 HG22 ILE A 74 2.193 -1.000 -18.509 1.00 0.00 H new ATOM 0 HG23 ILE A 74 1.177 -0.468 -17.148 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -2.585 -2.415 -17.569 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -1.494 -3.018 -18.839 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -0.858 -2.661 -17.215 1.00 0.00 H new ATOM 637 N SER A 75 0.594 1.597 -21.709 1.00 0.00 N ATOM 638 CA SER A 75 0.198 1.893 -23.082 1.00 0.00 C ATOM 639 C SER A 75 0.224 0.619 -23.926 1.00 0.00 C ATOM 640 O SER A 75 1.290 0.126 -24.308 1.00 0.00 O ATOM 641 CB SER A 75 1.114 2.965 -23.684 1.00 0.00 C ATOM 642 OG SER A 75 1.171 4.111 -22.851 1.00 0.00 O ATOM 0 H SER A 75 1.553 1.863 -21.484 1.00 0.00 H new ATOM 0 HA SER A 75 -0.821 2.281 -23.077 1.00 0.00 H new ATOM 0 HB2 SER A 75 2.116 2.558 -23.818 1.00 0.00 H new ATOM 0 HB3 SER A 75 0.750 3.247 -24.672 1.00 0.00 H new ATOM 0 HG SER A 75 1.762 4.780 -23.255 1.00 0.00 H new ATOM 648 N LEU A 76 -0.959 0.081 -24.170 1.00 0.00 N ATOM 649 CA LEU A 76 -1.112 -1.156 -24.909 1.00 0.00 C ATOM 650 C LEU A 76 -1.627 -0.854 -26.313 1.00 0.00 C ATOM 651 O LEU A 76 -2.451 0.049 -26.499 1.00 0.00 O ATOM 652 CB LEU A 76 -2.079 -2.094 -24.167 1.00 0.00 C ATOM 653 CG LEU A 76 -2.183 -3.525 -24.714 1.00 0.00 C ATOM 654 CD1 LEU A 76 -0.878 -4.282 -24.508 1.00 0.00 C ATOM 655 CD2 LEU A 76 -3.337 -4.258 -24.052 1.00 0.00 C ATOM 0 H LEU A 76 -1.840 0.492 -23.860 1.00 0.00 H new ATOM 0 HA LEU A 76 -0.145 -1.652 -24.990 1.00 0.00 H new ATOM 0 HB2 LEU A 76 -1.772 -2.147 -23.122 1.00 0.00 H new ATOM 0 HB3 LEU A 76 -3.073 -1.647 -24.185 1.00 0.00 H new ATOM 0 HG LEU A 76 -2.374 -3.470 -25.786 1.00 0.00 H new ATOM 0 HD11 LEU A 76 -0.977 -5.293 -24.904 1.00 0.00 H new ATOM 0 HD12 LEU A 76 -0.072 -3.766 -25.029 1.00 0.00 H new ATOM 0 HD13 LEU A 76 -0.649 -4.330 -23.443 1.00 0.00 H new ATOM 0 HD21 LEU A 76 -3.400 -5.271 -24.449 1.00 0.00 H new ATOM 0 HD22 LEU A 76 -3.172 -4.299 -22.975 1.00 0.00 H new ATOM 0 HD23 LEU A 76 -4.268 -3.730 -24.256 1.00 0.00 H new ATOM 667 N ASP A 77 -1.138 -1.614 -27.292 1.00 0.00 N ATOM 668 CA ASP A 77 -1.546 -1.450 -28.690 1.00 0.00 C ATOM 669 C ASP A 77 -2.833 -2.223 -29.000 1.00 0.00 C ATOM 670 O ASP A 77 -2.816 -3.227 -29.719 1.00 0.00 O ATOM 671 CB ASP A 77 -0.420 -1.887 -29.642 1.00 0.00 C ATOM 672 CG ASP A 77 0.733 -0.900 -29.707 1.00 0.00 C ATOM 673 OD1 ASP A 77 0.689 0.025 -30.546 1.00 0.00 O ATOM 674 OD2 ASP A 77 1.702 -1.054 -28.934 1.00 0.00 O ATOM 0 H ASP A 77 -0.453 -2.355 -27.143 1.00 0.00 H new ATOM 0 HA ASP A 77 -1.747 -0.390 -28.846 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -0.040 -2.857 -29.322 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -0.832 -2.020 -30.643 1.00 0.00 H new ATOM 679 N GLN A 78 -3.939 -1.756 -28.422 1.00 0.00 N ATOM 680 CA GLN A 78 -5.269 -2.315 -28.666 1.00 0.00 C ATOM 681 C GLN A 78 -6.259 -1.185 -28.928 1.00 0.00 C ATOM 682 O GLN A 78 -6.348 -0.237 -28.145 1.00 0.00 O ATOM 683 CB GLN A 78 -5.757 -3.155 -27.476 1.00 0.00 C ATOM 684 CG GLN A 78 -5.063 -4.503 -27.316 1.00 0.00 C ATOM 685 CD GLN A 78 -5.451 -5.520 -28.381 1.00 0.00 C ATOM 686 OE1 GLN A 78 -6.419 -6.259 -28.221 1.00 0.00 O ATOM 687 NE2 GLN A 78 -4.683 -5.580 -29.461 1.00 0.00 N ATOM 0 H GLN A 78 -3.938 -0.974 -27.767 1.00 0.00 H new ATOM 0 HA GLN A 78 -5.204 -2.967 -29.537 1.00 0.00 H new ATOM 0 HB2 GLN A 78 -5.616 -2.579 -26.561 1.00 0.00 H new ATOM 0 HB3 GLN A 78 -6.828 -3.325 -27.584 1.00 0.00 H new ATOM 0 HG2 GLN A 78 -3.984 -4.352 -27.346 1.00 0.00 H new ATOM 0 HG3 GLN A 78 -5.301 -4.910 -26.333 1.00 0.00 H new ATOM 0 HE21 GLN A 78 -3.888 -4.949 -29.557 1.00 0.00 H new ATOM 0 HE22 GLN A 78 -4.888 -6.257 -30.195 1.00 0.00 H new ATOM 696 N GLN A 79 -6.993 -1.301 -30.025 1.00 0.00 N ATOM 697 CA GLN A 79 -7.932 -0.282 -30.464 1.00 0.00 C ATOM 698 C GLN A 79 -9.126 -0.965 -31.133 1.00 0.00 C ATOM 699 O GLN A 79 -8.970 -1.477 -32.262 1.00 0.00 O ATOM 700 CB GLN A 79 -7.239 0.690 -31.434 1.00 0.00 C ATOM 701 CG GLN A 79 -8.106 1.847 -31.901 1.00 0.00 C ATOM 702 CD GLN A 79 -7.404 2.718 -32.919 1.00 0.00 C ATOM 703 OE1 GLN A 79 -7.482 2.471 -34.119 1.00 0.00 O ATOM 704 NE2 GLN A 79 -6.725 3.750 -32.453 1.00 0.00 N ATOM 705 OXT GLN A 79 -10.207 -1.007 -30.518 1.00 0.00 O ATOM 0 H GLN A 79 -6.952 -2.113 -30.640 1.00 0.00 H new ATOM 0 HA GLN A 79 -8.285 0.294 -29.608 1.00 0.00 H new ATOM 0 HB2 GLN A 79 -6.350 1.093 -30.950 1.00 0.00 H new ATOM 0 HB3 GLN A 79 -6.901 0.131 -32.307 1.00 0.00 H new ATOM 0 HG2 GLN A 79 -9.027 1.456 -32.334 1.00 0.00 H new ATOM 0 HG3 GLN A 79 -8.391 2.454 -31.042 1.00 0.00 H new ATOM 0 HE21 GLN A 79 -6.684 3.922 -31.448 1.00 0.00 H new ATOM 0 HE22 GLN A 79 -6.242 4.375 -33.098 1.00 0.00 H new TER 714 GLN A 79 HETATM 715 ZN ZN A 80 -1.656 -6.473 2.124 1.00 0.00 ZN