USER MOD reduce.3.24.130724 H: found=0, std=0, add=516, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 517 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 72 MET CE :methyl 152:sc= 0 (180deg=-0.355) USER MOD Set 1.2: A 74 ASN :FLIP amide:sc= -1.45 F(o=-4.7!,f=-1.4) USER MOD Single : A 11 THR OG1 : rot -173:sc= 1.04 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot -101:sc= 0.157 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 HIS :FLIP no HE2:sc= -2.26 F(o=-4.5!,f=-2.3) USER MOD Single : A 31 ASN : amide:sc= 0.279 K(o=0.28,f=-2.5!) USER MOD Single : A 33 SER OG : rot 100:sc= 0.902 USER MOD Single : A 35 LYS NZ :NH3+ 171:sc=-0.00351 (180deg=-0.116) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 45 MET CE :methyl 168:sc= -1.53 (180deg=-1.77!) USER MOD Single : A 48 HIS : no HE2:sc= -0.613 K(o=-0.61,f=-3.5!) USER MOD Single : A 57 ASN : amide:sc= -0.0747 X(o=-0.075,f=-0.064) USER MOD Single : A 61 LYS NZ :NH3+ -162:sc= 1.28 (180deg=1.22) USER MOD Single : A 64 SER OG : rot 79:sc= 1.31 USER MOD Single : A 67 ASN :FLIP amide:sc= -1.63 F(o=-3.7!,f=-1.6) USER MOD Single : A 68 SER OG : rot 112:sc= 1.29 USER MOD Single : A 70 THR OG1 : rot 170:sc= 1.49 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 76 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 10 -10.143 7.708 -0.588 1.00 1.46 N ATOM 2 CA GLY A 10 -9.183 6.581 -0.646 1.00 1.08 C ATOM 3 C GLY A 10 -9.891 5.247 -0.574 1.00 0.90 C ATOM 4 O GLY A 10 -11.045 5.180 -0.156 1.00 1.21 O ATOM 0 HA2 GLY A 10 -8.607 6.639 -1.570 1.00 1.08 H new ATOM 0 HA3 GLY A 10 -8.474 6.663 0.178 1.00 1.08 H new ATOM 8 N THR A 11 -9.208 4.177 -0.962 1.00 0.72 N ATOM 9 CA THR A 11 -9.836 2.862 -1.014 1.00 0.56 C ATOM 10 C THR A 11 -9.917 2.186 0.358 1.00 0.60 C ATOM 11 O THR A 11 -9.377 1.099 0.552 1.00 1.21 O ATOM 12 CB THR A 11 -9.100 1.921 -1.972 1.00 0.62 C ATOM 13 OG1 THR A 11 -8.721 2.626 -3.164 1.00 0.87 O ATOM 14 CG2 THR A 11 -9.989 0.739 -2.322 1.00 0.53 C ATOM 0 H THR A 11 -8.228 4.192 -1.243 1.00 0.72 H new ATOM 0 HA THR A 11 -10.848 3.044 -1.375 1.00 0.56 H new ATOM 0 HB THR A 11 -8.198 1.552 -1.483 1.00 0.62 H new ATOM 0 HG1 THR A 11 -8.351 1.993 -3.814 1.00 0.87 H new ATOM 0 HG21 THR A 11 -9.459 0.074 -3.004 1.00 0.53 H new ATOM 0 HG22 THR A 11 -10.247 0.196 -1.413 1.00 0.53 H new ATOM 0 HG23 THR A 11 -10.900 1.098 -2.801 1.00 0.53 H new ATOM 22 N TYR A 12 -10.573 2.861 1.297 1.00 0.44 N ATOM 23 CA TYR A 12 -11.019 2.265 2.562 1.00 0.37 C ATOM 24 C TYR A 12 -9.922 1.514 3.335 1.00 0.37 C ATOM 25 O TYR A 12 -8.730 1.598 3.032 1.00 0.41 O ATOM 26 CB TYR A 12 -12.153 1.284 2.298 1.00 0.41 C ATOM 27 CG TYR A 12 -12.996 1.596 1.089 1.00 0.47 C ATOM 28 CD1 TYR A 12 -13.949 2.602 1.107 1.00 0.56 C ATOM 29 CD2 TYR A 12 -12.827 0.871 -0.077 1.00 0.57 C ATOM 30 CE1 TYR A 12 -14.710 2.874 -0.012 1.00 0.64 C ATOM 31 CE2 TYR A 12 -13.572 1.134 -1.194 1.00 0.67 C ATOM 32 CZ TYR A 12 -14.516 2.137 -1.164 1.00 0.66 C ATOM 33 OH TYR A 12 -15.264 2.405 -2.288 1.00 0.79 O ATOM 0 H TYR A 12 -10.815 3.848 1.205 1.00 0.44 H new ATOM 0 HA TYR A 12 -11.334 3.107 3.179 1.00 0.37 H new ATOM 0 HB2 TYR A 12 -11.730 0.286 2.180 1.00 0.41 H new ATOM 0 HB3 TYR A 12 -12.799 1.254 3.175 1.00 0.41 H new ATOM 0 HD1 TYR A 12 -14.098 3.180 2.007 1.00 0.56 H new ATOM 0 HD2 TYR A 12 -12.091 0.081 -0.106 1.00 0.57 H new ATOM 0 HE1 TYR A 12 -15.452 3.658 0.013 1.00 0.64 H new ATOM 0 HE2 TYR A 12 -13.421 0.558 -2.095 1.00 0.67 H new ATOM 0 HH TYR A 12 -15.001 1.796 -3.009 1.00 0.79 H new ATOM 43 N ARG A 13 -10.371 0.819 4.378 1.00 0.38 N ATOM 44 CA ARG A 13 -9.606 -0.228 5.042 1.00 0.40 C ATOM 45 C ARG A 13 -10.522 -1.005 5.978 1.00 0.54 C ATOM 46 O ARG A 13 -11.401 -0.423 6.611 1.00 0.76 O ATOM 47 CB ARG A 13 -8.427 0.303 5.856 1.00 0.49 C ATOM 48 CG ARG A 13 -7.712 -0.825 6.590 1.00 0.61 C ATOM 49 CD ARG A 13 -6.908 -0.346 7.778 1.00 0.36 C ATOM 50 NE ARG A 13 -7.302 -1.052 9.001 1.00 0.97 N ATOM 51 CZ ARG A 13 -7.191 -0.547 10.229 1.00 0.99 C ATOM 52 NH1 ARG A 13 -6.674 0.661 10.417 1.00 1.29 N ATOM 53 NH2 ARG A 13 -7.590 -1.257 11.276 1.00 1.67 N ATOM 0 H ARG A 13 -11.291 0.972 4.790 1.00 0.38 H new ATOM 0 HA ARG A 13 -9.201 -0.862 4.253 1.00 0.40 H new ATOM 0 HB2 ARG A 13 -7.726 0.813 5.195 1.00 0.49 H new ATOM 0 HB3 ARG A 13 -8.781 1.041 6.575 1.00 0.49 H new ATOM 0 HG2 ARG A 13 -8.448 -1.554 6.928 1.00 0.61 H new ATOM 0 HG3 ARG A 13 -7.049 -1.340 5.894 1.00 0.61 H new ATOM 0 HD2 ARG A 13 -5.846 -0.503 7.590 1.00 0.36 H new ATOM 0 HD3 ARG A 13 -7.053 0.726 7.911 1.00 0.36 H new ATOM 0 HE ARG A 13 -7.687 -1.992 8.905 1.00 0.97 H new ATOM 0 HH11 ARG A 13 -6.358 1.210 9.618 1.00 1.29 H new ATOM 0 HH12 ARG A 13 -6.593 1.040 11.361 1.00 1.29 H new ATOM 0 HH21 ARG A 13 -7.982 -2.189 11.141 1.00 1.67 H new ATOM 0 HH22 ARG A 13 -7.505 -0.871 12.216 1.00 1.67 H new ATOM 67 N GLY A 14 -10.329 -2.317 6.053 1.00 0.54 N ATOM 68 CA GLY A 14 -11.059 -3.127 7.015 1.00 0.68 C ATOM 69 C GLY A 14 -12.474 -3.469 6.588 1.00 0.77 C ATOM 70 O GLY A 14 -13.004 -4.510 6.974 1.00 1.39 O ATOM 0 H GLY A 14 -9.679 -2.837 5.464 1.00 0.54 H new ATOM 0 HA2 GLY A 14 -10.509 -4.052 7.187 1.00 0.68 H new ATOM 0 HA3 GLY A 14 -11.096 -2.597 7.967 1.00 0.68 H new ATOM 74 N ARG A 15 -13.090 -2.606 5.789 1.00 0.70 N ATOM 75 CA ARG A 15 -14.474 -2.807 5.362 1.00 0.80 C ATOM 76 C ARG A 15 -14.582 -3.843 4.248 1.00 0.91 C ATOM 77 O ARG A 15 -15.285 -3.643 3.260 1.00 1.43 O ATOM 78 CB ARG A 15 -15.113 -1.465 4.947 1.00 0.84 C ATOM 79 CG ARG A 15 -14.269 -0.624 3.997 1.00 0.83 C ATOM 80 CD ARG A 15 -14.527 -0.947 2.530 1.00 0.65 C ATOM 81 NE ARG A 15 -15.855 -0.506 2.094 1.00 0.82 N ATOM 82 CZ ARG A 15 -16.658 -1.202 1.286 1.00 1.18 C ATOM 83 NH1 ARG A 15 -16.311 -2.411 0.866 1.00 1.85 N ATOM 84 NH2 ARG A 15 -17.817 -0.683 0.905 1.00 1.29 N ATOM 0 H ARG A 15 -12.655 -1.759 5.422 1.00 0.70 H new ATOM 0 HA ARG A 15 -15.029 -3.201 6.213 1.00 0.80 H new ATOM 0 HB2 ARG A 15 -16.075 -1.667 4.475 1.00 0.84 H new ATOM 0 HB3 ARG A 15 -15.315 -0.881 5.845 1.00 0.84 H new ATOM 0 HG2 ARG A 15 -14.476 0.432 4.173 1.00 0.83 H new ATOM 0 HG3 ARG A 15 -13.214 -0.783 4.219 1.00 0.83 H new ATOM 0 HD2 ARG A 15 -13.766 -0.468 1.914 1.00 0.65 H new ATOM 0 HD3 ARG A 15 -14.433 -2.022 2.374 1.00 0.65 H new ATOM 0 HE ARG A 15 -16.189 0.397 2.432 1.00 0.82 H new ATOM 0 HH11 ARG A 15 -15.423 -2.818 1.160 1.00 1.85 H new ATOM 0 HH12 ARG A 15 -16.932 -2.934 0.249 1.00 1.85 H new ATOM 0 HH21 ARG A 15 -18.092 0.244 1.229 1.00 1.29 H new ATOM 0 HH22 ARG A 15 -18.434 -1.211 0.288 1.00 1.29 H new ATOM 98 N GLY A 16 -13.916 -4.969 4.430 1.00 0.78 N ATOM 99 CA GLY A 16 -13.886 -5.973 3.394 1.00 0.88 C ATOM 100 C GLY A 16 -13.118 -5.480 2.198 1.00 0.76 C ATOM 101 O GLY A 16 -13.436 -5.823 1.061 1.00 1.05 O ATOM 0 H GLY A 16 -13.396 -5.205 5.275 1.00 0.78 H new ATOM 0 HA2 GLY A 16 -13.427 -6.884 3.777 1.00 0.88 H new ATOM 0 HA3 GLY A 16 -14.904 -6.229 3.099 1.00 0.88 H new ATOM 105 N VAL A 17 -12.121 -4.641 2.468 1.00 0.43 N ATOM 106 CA VAL A 17 -11.330 -4.025 1.409 1.00 0.29 C ATOM 107 C VAL A 17 -10.757 -5.024 0.444 1.00 0.25 C ATOM 108 O VAL A 17 -10.125 -6.013 0.821 1.00 0.33 O ATOM 109 CB VAL A 17 -10.189 -3.134 1.924 1.00 0.23 C ATOM 110 CG1 VAL A 17 -10.731 -1.758 2.200 1.00 0.27 C ATOM 111 CG2 VAL A 17 -9.529 -3.739 3.153 1.00 0.26 C ATOM 0 H VAL A 17 -11.843 -4.373 3.412 1.00 0.43 H new ATOM 0 HA VAL A 17 -12.052 -3.395 0.889 1.00 0.29 H new ATOM 0 HB VAL A 17 -9.413 -3.061 1.162 1.00 0.23 H new ATOM 0 HG11 VAL A 17 -9.929 -1.118 2.566 1.00 0.27 H new ATOM 0 HG12 VAL A 17 -11.141 -1.337 1.282 1.00 0.27 H new ATOM 0 HG13 VAL A 17 -11.517 -1.821 2.952 1.00 0.27 H new ATOM 0 HG21 VAL A 17 -8.726 -3.085 3.494 1.00 0.26 H new ATOM 0 HG22 VAL A 17 -10.268 -3.849 3.946 1.00 0.26 H new ATOM 0 HG23 VAL A 17 -9.119 -4.717 2.901 1.00 0.26 H new ATOM 121 N ALA A 18 -11.003 -4.736 -0.806 1.00 0.25 N ATOM 122 CA ALA A 18 -10.424 -5.484 -1.892 1.00 0.27 C ATOM 123 C ALA A 18 -9.407 -4.613 -2.591 1.00 0.23 C ATOM 124 O ALA A 18 -8.633 -5.088 -3.423 1.00 0.25 O ATOM 125 CB ALA A 18 -11.494 -5.960 -2.862 1.00 0.35 C ATOM 0 H ALA A 18 -11.613 -3.974 -1.102 1.00 0.25 H new ATOM 0 HA ALA A 18 -9.933 -6.374 -1.498 1.00 0.27 H new ATOM 0 HB1 ALA A 18 -11.028 -6.522 -3.671 1.00 0.35 H new ATOM 0 HB2 ALA A 18 -12.202 -6.601 -2.337 1.00 0.35 H new ATOM 0 HB3 ALA A 18 -12.020 -5.099 -3.274 1.00 0.35 H new ATOM 131 N LEU A 19 -9.434 -3.318 -2.232 1.00 0.21 N ATOM 132 CA LEU A 19 -8.478 -2.346 -2.725 1.00 0.20 C ATOM 133 C LEU A 19 -8.601 -2.249 -4.264 1.00 0.25 C ATOM 134 O LEU A 19 -9.367 -3.001 -4.867 1.00 0.49 O ATOM 135 CB LEU A 19 -7.102 -2.789 -2.200 1.00 0.20 C ATOM 136 CG LEU A 19 -5.908 -1.878 -2.389 1.00 0.28 C ATOM 137 CD1 LEU A 19 -5.389 -1.951 -3.790 1.00 0.99 C ATOM 138 CD2 LEU A 19 -6.234 -0.460 -1.996 1.00 1.14 C ATOM 0 H LEU A 19 -10.125 -2.928 -1.591 1.00 0.21 H new ATOM 0 HA LEU A 19 -8.655 -1.331 -2.370 1.00 0.20 H new ATOM 0 HB2 LEU A 19 -7.204 -2.977 -1.131 1.00 0.20 H new ATOM 0 HB3 LEU A 19 -6.864 -3.743 -2.670 1.00 0.20 H new ATOM 0 HG LEU A 19 -5.116 -2.227 -1.726 1.00 0.28 H new ATOM 0 HD11 LEU A 19 -4.532 -1.286 -3.896 1.00 0.99 H new ATOM 0 HD12 LEU A 19 -5.085 -2.974 -4.012 1.00 0.99 H new ATOM 0 HD13 LEU A 19 -6.172 -1.646 -4.484 1.00 0.99 H new ATOM 0 HD21 LEU A 19 -5.356 0.169 -2.143 1.00 1.14 H new ATOM 0 HD22 LEU A 19 -7.053 -0.091 -2.613 1.00 1.14 H new ATOM 0 HD23 LEU A 19 -6.529 -0.432 -0.947 1.00 1.14 H new ATOM 150 N THR A 20 -7.941 -1.295 -4.907 1.00 0.37 N ATOM 151 CA THR A 20 -7.920 -1.280 -6.362 1.00 0.37 C ATOM 152 C THR A 20 -7.200 -2.530 -6.901 1.00 0.35 C ATOM 153 O THR A 20 -6.705 -3.358 -6.131 1.00 0.44 O ATOM 154 CB THR A 20 -7.294 0.016 -6.934 1.00 0.48 C ATOM 155 OG1 THR A 20 -7.368 0.018 -8.365 1.00 0.88 O ATOM 156 CG2 THR A 20 -5.850 0.173 -6.505 1.00 0.45 C ATOM 0 H THR A 20 -7.425 -0.539 -4.457 1.00 0.37 H new ATOM 0 HA THR A 20 -8.956 -1.298 -6.701 1.00 0.37 H new ATOM 0 HB THR A 20 -7.865 0.855 -6.537 1.00 0.48 H new ATOM 0 HG1 THR A 20 -6.497 -0.232 -8.738 1.00 0.88 H new ATOM 0 HG21 THR A 20 -5.444 1.093 -6.925 1.00 0.45 H new ATOM 0 HG22 THR A 20 -5.796 0.216 -5.417 1.00 0.45 H new ATOM 0 HG23 THR A 20 -5.269 -0.677 -6.864 1.00 0.45 H new ATOM 164 N ASP A 21 -7.139 -2.662 -8.211 1.00 0.35 N ATOM 165 CA ASP A 21 -6.709 -3.910 -8.838 1.00 0.37 C ATOM 166 C ASP A 21 -5.241 -4.235 -8.572 1.00 0.32 C ATOM 167 O ASP A 21 -4.923 -5.297 -8.036 1.00 0.37 O ATOM 168 CB ASP A 21 -6.964 -3.860 -10.345 1.00 0.44 C ATOM 169 CG ASP A 21 -6.488 -5.112 -11.053 1.00 1.28 C ATOM 170 OD1 ASP A 21 -7.209 -6.128 -11.024 1.00 1.65 O ATOM 171 OD2 ASP A 21 -5.386 -5.088 -11.638 1.00 2.15 O ATOM 0 H ASP A 21 -7.381 -1.922 -8.869 1.00 0.35 H new ATOM 0 HA ASP A 21 -7.300 -4.706 -8.386 1.00 0.37 H new ATOM 0 HB2 ASP A 21 -8.031 -3.727 -10.526 1.00 0.44 H new ATOM 0 HB3 ASP A 21 -6.458 -2.992 -10.768 1.00 0.44 H new ATOM 176 N ASP A 22 -4.355 -3.326 -8.943 1.00 0.29 N ATOM 177 CA ASP A 22 -2.921 -3.598 -8.898 1.00 0.28 C ATOM 178 C ASP A 22 -2.403 -3.673 -7.465 1.00 0.22 C ATOM 179 O ASP A 22 -1.891 -4.703 -7.044 1.00 0.22 O ATOM 180 CB ASP A 22 -2.161 -2.526 -9.678 1.00 0.38 C ATOM 181 CG ASP A 22 -0.690 -2.848 -9.852 1.00 1.06 C ATOM 182 OD1 ASP A 22 -0.367 -3.820 -10.564 1.00 1.01 O ATOM 183 OD2 ASP A 22 0.152 -2.137 -9.260 1.00 2.05 O ATOM 0 H ASP A 22 -4.599 -2.394 -9.279 1.00 0.29 H new ATOM 0 HA ASP A 22 -2.753 -4.571 -9.360 1.00 0.28 H new ATOM 0 HB2 ASP A 22 -2.619 -2.406 -10.660 1.00 0.38 H new ATOM 0 HB3 ASP A 22 -2.259 -1.571 -9.162 1.00 0.38 H new ATOM 188 N GLU A 23 -2.559 -2.576 -6.730 1.00 0.23 N ATOM 189 CA GLU A 23 -2.039 -2.450 -5.361 1.00 0.24 C ATOM 190 C GLU A 23 -2.314 -3.666 -4.470 1.00 0.17 C ATOM 191 O GLU A 23 -1.466 -4.036 -3.671 1.00 0.17 O ATOM 192 CB GLU A 23 -2.622 -1.216 -4.687 1.00 0.34 C ATOM 193 CG GLU A 23 -1.656 -0.059 -4.561 1.00 0.60 C ATOM 194 CD GLU A 23 -1.844 0.957 -5.658 1.00 1.17 C ATOM 195 OE1 GLU A 23 -1.384 0.707 -6.785 1.00 1.66 O ATOM 196 OE2 GLU A 23 -2.446 2.014 -5.387 1.00 2.01 O ATOM 0 H GLU A 23 -3.049 -1.745 -7.062 1.00 0.23 H new ATOM 0 HA GLU A 23 -0.958 -2.369 -5.471 1.00 0.24 H new ATOM 0 HB2 GLU A 23 -3.494 -0.886 -5.252 1.00 0.34 H new ATOM 0 HB3 GLU A 23 -2.972 -1.491 -3.692 1.00 0.34 H new ATOM 0 HG2 GLU A 23 -1.793 0.423 -3.593 1.00 0.60 H new ATOM 0 HG3 GLU A 23 -0.634 -0.436 -4.588 1.00 0.60 H new ATOM 203 N TYR A 24 -3.493 -4.268 -4.571 1.00 0.13 N ATOM 204 CA TYR A 24 -3.832 -5.404 -3.716 1.00 0.12 C ATOM 205 C TYR A 24 -2.948 -6.609 -4.061 1.00 0.12 C ATOM 206 O TYR A 24 -2.266 -7.164 -3.200 1.00 0.14 O ATOM 207 CB TYR A 24 -5.322 -5.730 -3.870 1.00 0.12 C ATOM 208 CG TYR A 24 -5.869 -6.731 -2.858 1.00 0.11 C ATOM 209 CD1 TYR A 24 -5.712 -8.096 -3.068 1.00 0.15 C ATOM 210 CD2 TYR A 24 -6.561 -6.323 -1.706 1.00 0.11 C ATOM 211 CE1 TYR A 24 -6.213 -9.024 -2.175 1.00 0.17 C ATOM 212 CE2 TYR A 24 -7.066 -7.253 -0.817 1.00 0.14 C ATOM 213 CZ TYR A 24 -6.888 -8.597 -1.053 1.00 0.15 C ATOM 214 OH TYR A 24 -7.397 -9.518 -0.162 1.00 0.22 O ATOM 0 H TYR A 24 -4.224 -3.994 -5.228 1.00 0.13 H new ATOM 0 HA TYR A 24 -3.644 -5.151 -2.673 1.00 0.12 H new ATOM 0 HB2 TYR A 24 -5.892 -4.804 -3.788 1.00 0.12 H new ATOM 0 HB3 TYR A 24 -5.492 -6.121 -4.873 1.00 0.12 H new ATOM 0 HD1 TYR A 24 -5.187 -8.439 -3.948 1.00 0.15 H new ATOM 0 HD2 TYR A 24 -6.700 -5.270 -1.512 1.00 0.11 H new ATOM 0 HE1 TYR A 24 -6.076 -10.080 -2.356 1.00 0.17 H new ATOM 0 HE2 TYR A 24 -7.600 -6.925 0.063 1.00 0.14 H new ATOM 0 HH TYR A 24 -7.843 -9.049 0.574 1.00 0.22 H new ATOM 224 N ASP A 25 -2.979 -7.003 -5.325 1.00 0.14 N ATOM 225 CA ASP A 25 -2.058 -8.020 -5.849 1.00 0.18 C ATOM 226 C ASP A 25 -0.603 -7.654 -5.534 1.00 0.16 C ATOM 227 O ASP A 25 0.222 -8.511 -5.193 1.00 0.17 O ATOM 228 CB ASP A 25 -2.234 -8.174 -7.364 1.00 0.25 C ATOM 229 CG ASP A 25 -3.544 -8.839 -7.748 1.00 1.04 C ATOM 230 OD1 ASP A 25 -4.601 -8.178 -7.683 1.00 1.80 O ATOM 231 OD2 ASP A 25 -3.520 -10.028 -8.132 1.00 1.58 O ATOM 0 H ASP A 25 -3.633 -6.636 -6.016 1.00 0.14 H new ATOM 0 HA ASP A 25 -2.294 -8.967 -5.363 1.00 0.18 H new ATOM 0 HB2 ASP A 25 -2.182 -7.191 -7.831 1.00 0.25 H new ATOM 0 HB3 ASP A 25 -1.406 -8.760 -7.762 1.00 0.25 H new ATOM 236 N GLU A 26 -0.297 -6.374 -5.635 1.00 0.15 N ATOM 237 CA GLU A 26 1.044 -5.877 -5.376 1.00 0.15 C ATOM 238 C GLU A 26 1.361 -5.843 -3.884 1.00 0.12 C ATOM 239 O GLU A 26 2.524 -5.814 -3.497 1.00 0.12 O ATOM 240 CB GLU A 26 1.211 -4.492 -5.981 1.00 0.22 C ATOM 241 CG GLU A 26 1.227 -4.490 -7.498 1.00 0.50 C ATOM 242 CD GLU A 26 2.368 -5.296 -8.086 1.00 0.65 C ATOM 243 OE1 GLU A 26 2.226 -6.532 -8.212 1.00 1.27 O ATOM 244 OE2 GLU A 26 3.400 -4.695 -8.454 1.00 0.59 O ATOM 0 H GLU A 26 -0.967 -5.651 -5.898 1.00 0.15 H new ATOM 0 HA GLU A 26 1.748 -6.565 -5.844 1.00 0.15 H new ATOM 0 HB2 GLU A 26 0.399 -3.853 -5.634 1.00 0.22 H new ATOM 0 HB3 GLU A 26 2.140 -4.055 -5.616 1.00 0.22 H new ATOM 0 HG2 GLU A 26 0.282 -4.890 -7.865 1.00 0.50 H new ATOM 0 HG3 GLU A 26 1.297 -3.462 -7.852 1.00 0.50 H new ATOM 251 N TRP A 27 0.331 -5.835 -3.048 1.00 0.11 N ATOM 252 CA TRP A 27 0.513 -5.945 -1.606 1.00 0.10 C ATOM 253 C TRP A 27 1.098 -7.300 -1.273 1.00 0.10 C ATOM 254 O TRP A 27 1.917 -7.436 -0.360 1.00 0.11 O ATOM 255 CB TRP A 27 -0.817 -5.737 -0.877 1.00 0.10 C ATOM 256 CG TRP A 27 -0.971 -6.536 0.386 1.00 0.10 C ATOM 257 CD1 TRP A 27 -0.389 -6.308 1.608 1.00 0.10 C ATOM 258 CD2 TRP A 27 -1.783 -7.704 0.545 1.00 0.12 C ATOM 259 NE1 TRP A 27 -0.797 -7.261 2.504 1.00 0.11 N ATOM 260 CE2 TRP A 27 -1.655 -8.122 1.876 1.00 0.12 C ATOM 261 CE3 TRP A 27 -2.611 -8.433 -0.314 1.00 0.13 C ATOM 262 CZ2 TRP A 27 -2.323 -9.229 2.373 1.00 0.15 C ATOM 263 CZ3 TRP A 27 -3.275 -9.539 0.180 1.00 0.16 C ATOM 264 CH2 TRP A 27 -3.130 -9.926 1.516 1.00 0.16 C ATOM 0 H TRP A 27 -0.642 -5.753 -3.344 1.00 0.11 H new ATOM 0 HA TRP A 27 1.202 -5.168 -1.273 1.00 0.10 H new ATOM 0 HB2 TRP A 27 -0.923 -4.679 -0.637 1.00 0.10 H new ATOM 0 HB3 TRP A 27 -1.631 -5.993 -1.555 1.00 0.10 H new ATOM 0 HD1 TRP A 27 0.290 -5.498 1.830 1.00 0.10 H new ATOM 0 HE1 TRP A 27 -0.508 -7.319 3.480 1.00 0.11 H new ATOM 0 HE3 TRP A 27 -2.729 -8.137 -1.346 1.00 0.13 H new ATOM 0 HZ2 TRP A 27 -2.210 -9.532 3.403 1.00 0.15 H new ATOM 0 HZ3 TRP A 27 -3.915 -10.113 -0.474 1.00 0.16 H new ATOM 0 HH2 TRP A 27 -3.665 -10.791 1.878 1.00 0.16 H new ATOM 275 N ARG A 28 0.679 -8.297 -2.029 1.00 0.12 N ATOM 276 CA ARG A 28 1.210 -9.630 -1.877 1.00 0.13 C ATOM 277 C ARG A 28 2.714 -9.594 -2.153 1.00 0.13 C ATOM 278 O ARG A 28 3.506 -10.208 -1.439 1.00 0.15 O ATOM 279 CB ARG A 28 0.490 -10.586 -2.829 1.00 0.16 C ATOM 280 CG ARG A 28 -1.027 -10.453 -2.787 1.00 0.19 C ATOM 281 CD ARG A 28 -1.703 -11.529 -3.621 1.00 0.53 C ATOM 282 NE ARG A 28 -1.088 -11.654 -4.943 1.00 1.32 N ATOM 283 CZ ARG A 28 -1.748 -11.970 -6.055 1.00 1.90 C ATOM 284 NH1 ARG A 28 -3.063 -12.146 -6.032 1.00 1.88 N ATOM 285 NH2 ARG A 28 -1.090 -12.105 -7.198 1.00 2.63 N ATOM 0 H ARG A 28 -0.030 -8.204 -2.756 1.00 0.12 H new ATOM 0 HA ARG A 28 1.048 -9.990 -0.861 1.00 0.13 H new ATOM 0 HB2 ARG A 28 0.835 -10.402 -3.846 1.00 0.16 H new ATOM 0 HB3 ARG A 28 0.765 -11.611 -2.579 1.00 0.16 H new ATOM 0 HG2 ARG A 28 -1.371 -10.521 -1.755 1.00 0.19 H new ATOM 0 HG3 ARG A 28 -1.318 -9.469 -3.155 1.00 0.19 H new ATOM 0 HD2 ARG A 28 -1.643 -12.485 -3.100 1.00 0.53 H new ATOM 0 HD3 ARG A 28 -2.761 -11.292 -3.733 1.00 0.53 H new ATOM 0 HE ARG A 28 -0.084 -11.488 -5.018 1.00 1.32 H new ATOM 0 HH11 ARG A 28 -3.577 -12.039 -5.157 1.00 1.88 H new ATOM 0 HH12 ARG A 28 -3.560 -12.388 -6.889 1.00 1.88 H new ATOM 0 HH21 ARG A 28 -0.080 -11.967 -7.224 1.00 2.63 H new ATOM 0 HH22 ARG A 28 -1.594 -12.347 -8.051 1.00 2.63 H new ATOM 299 N GLU A 29 3.108 -8.823 -3.168 1.00 0.13 N ATOM 300 CA GLU A 29 4.528 -8.610 -3.447 1.00 0.14 C ATOM 301 C GLU A 29 5.174 -7.738 -2.363 1.00 0.12 C ATOM 302 O GLU A 29 6.330 -7.942 -2.005 1.00 0.13 O ATOM 303 CB GLU A 29 4.739 -7.970 -4.822 1.00 0.17 C ATOM 304 CG GLU A 29 6.210 -7.874 -5.209 1.00 0.22 C ATOM 305 CD GLU A 29 6.426 -7.379 -6.624 1.00 0.62 C ATOM 306 OE1 GLU A 29 5.949 -8.041 -7.570 1.00 0.84 O ATOM 307 OE2 GLU A 29 7.041 -6.307 -6.792 1.00 0.97 O ATOM 0 H GLU A 29 2.472 -8.341 -3.803 1.00 0.13 H new ATOM 0 HA GLU A 29 5.007 -9.589 -3.446 1.00 0.14 H new ATOM 0 HB2 GLU A 29 4.207 -8.553 -5.574 1.00 0.17 H new ATOM 0 HB3 GLU A 29 4.302 -6.972 -4.824 1.00 0.17 H new ATOM 0 HG2 GLU A 29 6.718 -7.204 -4.516 1.00 0.22 H new ATOM 0 HG3 GLU A 29 6.672 -8.855 -5.100 1.00 0.22 H new ATOM 314 N HIS A 30 4.431 -6.747 -1.869 1.00 0.12 N ATOM 315 CA HIS A 30 4.886 -5.923 -0.743 1.00 0.11 C ATOM 316 C HIS A 30 5.335 -6.810 0.414 1.00 0.12 C ATOM 317 O HIS A 30 6.346 -6.525 1.059 1.00 0.13 O ATOM 318 CB HIS A 30 3.778 -4.953 -0.284 1.00 0.11 C ATOM 319 CG HIS A 30 4.139 -4.097 0.907 1.00 0.11 C ATOM 320 ND1 HIS A 30 5.331 -3.606 1.325 1.00 0.11 N flip ATOM 321 CD2 HIS A 30 3.208 -3.633 1.814 1.00 0.14 C flip ATOM 322 CE1 HIS A 30 5.102 -2.866 2.456 1.00 0.11 C flip ATOM 323 NE2 HIS A 30 3.816 -2.897 2.732 1.00 0.13 N flip ATOM 0 H HIS A 30 3.511 -6.494 -2.229 1.00 0.12 H new ATOM 0 HA HIS A 30 5.736 -5.328 -1.077 1.00 0.11 H new ATOM 0 HB2 HIS A 30 3.518 -4.300 -1.117 1.00 0.11 H new ATOM 0 HB3 HIS A 30 2.886 -5.531 -0.041 1.00 0.11 H new ATOM 0 HD1 HIS A 30 6.235 -3.759 0.879 1.00 0.11 H new ATOM 0 HD2 HIS A 30 2.148 -3.838 1.780 1.00 0.14 H new ATOM 0 HE1 HIS A 30 5.855 -2.343 3.027 1.00 0.11 H new ATOM 332 N ASN A 31 4.580 -7.875 0.667 1.00 0.14 N ATOM 333 CA ASN A 31 4.953 -8.863 1.677 1.00 0.17 C ATOM 334 C ASN A 31 6.342 -9.407 1.394 1.00 0.16 C ATOM 335 O ASN A 31 7.212 -9.420 2.267 1.00 0.18 O ATOM 336 CB ASN A 31 3.948 -10.019 1.721 1.00 0.23 C ATOM 337 CG ASN A 31 2.703 -9.686 2.519 1.00 0.88 C ATOM 338 OD1 ASN A 31 2.657 -9.892 3.730 1.00 1.78 O ATOM 339 ND2 ASN A 31 1.684 -9.174 1.850 1.00 1.54 N ATOM 0 H ASN A 31 3.704 -8.077 0.186 1.00 0.14 H new ATOM 0 HA ASN A 31 4.949 -8.365 2.646 1.00 0.17 H new ATOM 0 HB2 ASN A 31 3.661 -10.284 0.703 1.00 0.23 H new ATOM 0 HB3 ASN A 31 4.429 -10.896 2.155 1.00 0.23 H new ATOM 0 HD21 ASN A 31 0.821 -8.935 2.339 1.00 1.54 H new ATOM 0 HD22 ASN A 31 1.761 -9.018 0.845 1.00 1.54 H new ATOM 346 N ALA A 32 6.546 -9.825 0.156 1.00 0.17 N ATOM 347 CA ALA A 32 7.818 -10.376 -0.278 1.00 0.18 C ATOM 348 C ALA A 32 8.936 -9.337 -0.227 1.00 0.16 C ATOM 349 O ALA A 32 9.916 -9.498 0.497 1.00 0.19 O ATOM 350 CB ALA A 32 7.681 -10.912 -1.686 1.00 0.19 C ATOM 0 H ALA A 32 5.836 -9.792 -0.575 1.00 0.17 H new ATOM 0 HA ALA A 32 8.085 -11.182 0.406 1.00 0.18 H new ATOM 0 HB1 ALA A 32 8.635 -11.326 -2.012 1.00 0.19 H new ATOM 0 HB2 ALA A 32 6.921 -11.693 -1.706 1.00 0.19 H new ATOM 0 HB3 ALA A 32 7.388 -10.104 -2.356 1.00 0.19 H new ATOM 356 N SER A 33 8.767 -8.263 -0.990 1.00 0.13 N ATOM 357 CA SER A 33 9.818 -7.272 -1.184 1.00 0.14 C ATOM 358 C SER A 33 10.246 -6.593 0.123 1.00 0.18 C ATOM 359 O SER A 33 11.432 -6.324 0.322 1.00 0.27 O ATOM 360 CB SER A 33 9.367 -6.229 -2.214 1.00 0.13 C ATOM 361 OG SER A 33 10.419 -5.337 -2.534 1.00 0.17 O ATOM 0 H SER A 33 7.902 -8.056 -1.489 1.00 0.13 H new ATOM 0 HA SER A 33 10.695 -7.800 -1.558 1.00 0.14 H new ATOM 0 HB2 SER A 33 9.025 -6.732 -3.119 1.00 0.13 H new ATOM 0 HB3 SER A 33 8.519 -5.669 -1.821 1.00 0.13 H new ATOM 0 HG SER A 33 10.829 -5.606 -3.383 1.00 0.17 H new ATOM 367 N ARG A 34 9.303 -6.319 1.019 1.00 0.19 N ATOM 368 CA ARG A 34 9.650 -5.676 2.284 1.00 0.23 C ATOM 369 C ARG A 34 9.899 -6.698 3.382 1.00 0.26 C ATOM 370 O ARG A 34 10.189 -6.333 4.520 1.00 0.31 O ATOM 371 CB ARG A 34 8.595 -4.657 2.705 1.00 0.22 C ATOM 372 CG ARG A 34 8.664 -3.357 1.910 1.00 0.23 C ATOM 373 CD ARG A 34 10.076 -2.791 1.862 1.00 0.27 C ATOM 374 NE ARG A 34 10.696 -2.683 3.185 1.00 0.34 N ATOM 375 CZ ARG A 34 12.014 -2.737 3.388 1.00 0.71 C ATOM 376 NH1 ARG A 34 12.840 -2.909 2.361 1.00 1.04 N ATOM 377 NH2 ARG A 34 12.507 -2.614 4.614 1.00 0.86 N ATOM 0 H ARG A 34 8.312 -6.527 0.898 1.00 0.19 H new ATOM 0 HA ARG A 34 10.582 -5.134 2.123 1.00 0.23 H new ATOM 0 HB2 ARG A 34 7.605 -5.097 2.584 1.00 0.22 H new ATOM 0 HB3 ARG A 34 8.717 -4.434 3.765 1.00 0.22 H new ATOM 0 HG2 ARG A 34 8.310 -3.534 0.894 1.00 0.23 H new ATOM 0 HG3 ARG A 34 7.994 -2.623 2.358 1.00 0.23 H new ATOM 0 HD2 ARG A 34 10.695 -3.426 1.228 1.00 0.27 H new ATOM 0 HD3 ARG A 34 10.051 -1.805 1.397 1.00 0.27 H new ATOM 0 HE ARG A 34 10.088 -2.560 3.994 1.00 0.34 H new ATOM 0 HH11 ARG A 34 12.467 -3.000 1.416 1.00 1.04 H new ATOM 0 HH12 ARG A 34 13.847 -2.950 2.518 1.00 1.04 H new ATOM 0 HH21 ARG A 34 11.878 -2.478 5.405 1.00 0.86 H new ATOM 0 HH22 ARG A 34 13.515 -2.656 4.765 1.00 0.86 H new ATOM 391 N LYS A 35 9.776 -7.976 3.026 1.00 0.26 N ATOM 392 CA LYS A 35 10.149 -9.086 3.907 1.00 0.30 C ATOM 393 C LYS A 35 9.356 -9.071 5.208 1.00 0.34 C ATOM 394 O LYS A 35 9.827 -9.527 6.252 1.00 0.58 O ATOM 395 CB LYS A 35 11.648 -9.062 4.183 1.00 0.33 C ATOM 396 CG LYS A 35 12.479 -9.282 2.932 1.00 0.54 C ATOM 397 CD LYS A 35 12.344 -10.704 2.410 1.00 1.10 C ATOM 398 CE LYS A 35 13.099 -10.894 1.104 1.00 0.95 C ATOM 399 NZ LYS A 35 14.556 -10.636 1.258 1.00 1.27 N ATOM 0 H LYS A 35 9.415 -8.273 2.119 1.00 0.26 H new ATOM 0 HA LYS A 35 9.902 -10.015 3.393 1.00 0.30 H new ATOM 0 HB2 LYS A 35 11.916 -8.104 4.628 1.00 0.33 H new ATOM 0 HB3 LYS A 35 11.891 -9.832 4.915 1.00 0.33 H new ATOM 0 HG2 LYS A 35 12.167 -8.580 2.159 1.00 0.54 H new ATOM 0 HG3 LYS A 35 13.526 -9.072 3.149 1.00 0.54 H new ATOM 0 HD2 LYS A 35 12.723 -11.403 3.155 1.00 1.10 H new ATOM 0 HD3 LYS A 35 11.290 -10.939 2.259 1.00 1.10 H new ATOM 0 HE2 LYS A 35 12.947 -11.911 0.743 1.00 0.95 H new ATOM 0 HE3 LYS A 35 12.690 -10.223 0.348 1.00 0.95 H new ATOM 0 HZ1 LYS A 35 15.053 -10.922 0.390 1.00 1.27 H new ATOM 0 HZ2 LYS A 35 14.713 -9.622 1.428 1.00 1.27 H new ATOM 0 HZ3 LYS A 35 14.922 -11.183 2.063 1.00 1.27 H new ATOM 413 N LEU A 36 8.158 -8.521 5.136 1.00 0.26 N ATOM 414 CA LEU A 36 7.238 -8.494 6.256 1.00 0.31 C ATOM 415 C LEU A 36 6.092 -9.461 6.000 1.00 0.34 C ATOM 416 O LEU A 36 6.118 -10.236 5.044 1.00 0.36 O ATOM 417 CB LEU A 36 6.706 -7.060 6.460 1.00 0.32 C ATOM 418 CG LEU A 36 6.701 -6.192 5.202 1.00 0.26 C ATOM 419 CD1 LEU A 36 5.756 -6.765 4.174 1.00 0.26 C ATOM 420 CD2 LEU A 36 6.321 -4.763 5.525 1.00 0.30 C ATOM 0 H LEU A 36 7.794 -8.078 4.292 1.00 0.26 H new ATOM 0 HA LEU A 36 7.758 -8.802 7.163 1.00 0.31 H new ATOM 0 HB2 LEU A 36 5.689 -7.117 6.849 1.00 0.32 H new ATOM 0 HB3 LEU A 36 7.311 -6.568 7.221 1.00 0.32 H new ATOM 0 HG LEU A 36 7.711 -6.188 4.791 1.00 0.26 H new ATOM 0 HD11 LEU A 36 5.763 -6.137 3.283 1.00 0.26 H new ATOM 0 HD12 LEU A 36 6.074 -7.773 3.909 1.00 0.26 H new ATOM 0 HD13 LEU A 36 4.748 -6.800 4.586 1.00 0.26 H new ATOM 0 HD21 LEU A 36 6.326 -4.170 4.611 1.00 0.30 H new ATOM 0 HD22 LEU A 36 5.324 -4.742 5.966 1.00 0.30 H new ATOM 0 HD23 LEU A 36 7.039 -4.347 6.232 1.00 0.30 H new ATOM 432 N ASP A 37 5.090 -9.393 6.842 1.00 0.41 N ATOM 433 CA ASP A 37 3.937 -10.279 6.751 1.00 0.47 C ATOM 434 C ASP A 37 2.700 -9.471 7.090 1.00 0.51 C ATOM 435 O ASP A 37 1.875 -9.848 7.919 1.00 1.00 O ATOM 436 CB ASP A 37 4.097 -11.470 7.706 1.00 0.54 C ATOM 437 CG ASP A 37 3.059 -12.555 7.485 1.00 0.68 C ATOM 438 OD1 ASP A 37 3.180 -13.313 6.500 1.00 0.73 O ATOM 439 OD2 ASP A 37 2.107 -12.646 8.288 1.00 0.85 O ATOM 0 H ASP A 37 5.043 -8.725 7.612 1.00 0.41 H new ATOM 0 HA ASP A 37 3.849 -10.684 5.743 1.00 0.47 H new ATOM 0 HB2 ASP A 37 5.092 -11.897 7.581 1.00 0.54 H new ATOM 0 HB3 ASP A 37 4.029 -11.115 8.734 1.00 0.54 H new ATOM 444 N LEU A 38 2.612 -8.329 6.440 1.00 0.26 N ATOM 445 CA LEU A 38 1.588 -7.346 6.727 1.00 0.26 C ATOM 446 C LEU A 38 0.274 -7.733 6.059 1.00 0.26 C ATOM 447 O LEU A 38 0.265 -8.365 5.001 1.00 0.32 O ATOM 448 CB LEU A 38 2.052 -5.977 6.228 1.00 0.32 C ATOM 449 CG LEU A 38 1.604 -5.615 4.835 1.00 0.25 C ATOM 450 CD1 LEU A 38 1.656 -4.115 4.671 1.00 0.26 C ATOM 451 CD2 LEU A 38 2.467 -6.306 3.795 1.00 0.34 C ATOM 0 H LEU A 38 3.252 -8.055 5.694 1.00 0.26 H new ATOM 0 HA LEU A 38 1.422 -7.304 7.803 1.00 0.26 H new ATOM 0 HB2 LEU A 38 1.690 -5.215 6.918 1.00 0.32 H new ATOM 0 HB3 LEU A 38 3.141 -5.946 6.262 1.00 0.32 H new ATOM 0 HG LEU A 38 0.579 -5.954 4.687 1.00 0.25 H new ATOM 0 HD11 LEU A 38 1.333 -3.848 3.665 1.00 0.26 H new ATOM 0 HD12 LEU A 38 0.996 -3.646 5.401 1.00 0.26 H new ATOM 0 HD13 LEU A 38 2.677 -3.767 4.829 1.00 0.26 H new ATOM 0 HD21 LEU A 38 2.125 -6.030 2.797 1.00 0.34 H new ATOM 0 HD22 LEU A 38 3.505 -5.999 3.921 1.00 0.34 H new ATOM 0 HD23 LEU A 38 2.391 -7.386 3.919 1.00 0.34 H new ATOM 463 N SER A 39 -0.836 -7.356 6.668 1.00 0.22 N ATOM 464 CA SER A 39 -2.129 -7.634 6.082 1.00 0.21 C ATOM 465 C SER A 39 -2.476 -6.541 5.090 1.00 0.17 C ATOM 466 O SER A 39 -1.798 -5.511 5.044 1.00 0.25 O ATOM 467 CB SER A 39 -3.203 -7.734 7.158 1.00 0.29 C ATOM 468 OG SER A 39 -2.785 -8.584 8.212 1.00 0.64 O ATOM 0 H SER A 39 -0.866 -6.861 7.560 1.00 0.22 H new ATOM 0 HA SER A 39 -2.084 -8.593 5.565 1.00 0.21 H new ATOM 0 HB2 SER A 39 -3.423 -6.742 7.551 1.00 0.29 H new ATOM 0 HB3 SER A 39 -4.126 -8.116 6.722 1.00 0.29 H new ATOM 0 HG SER A 39 -3.489 -8.632 8.892 1.00 0.64 H new ATOM 474 N VAL A 40 -3.508 -6.749 4.294 1.00 0.18 N ATOM 475 CA VAL A 40 -3.836 -5.804 3.256 1.00 0.15 C ATOM 476 C VAL A 40 -4.193 -4.461 3.855 1.00 0.15 C ATOM 477 O VAL A 40 -3.720 -3.436 3.393 1.00 0.13 O ATOM 478 CB VAL A 40 -4.966 -6.330 2.341 1.00 0.17 C ATOM 479 CG1 VAL A 40 -6.351 -5.803 2.714 1.00 0.19 C ATOM 480 CG2 VAL A 40 -4.627 -5.997 0.919 1.00 0.17 C ATOM 0 H VAL A 40 -4.126 -7.559 4.349 1.00 0.18 H new ATOM 0 HA VAL A 40 -2.953 -5.675 2.630 1.00 0.15 H new ATOM 0 HB VAL A 40 -5.026 -7.410 2.475 1.00 0.17 H new ATOM 0 HG11 VAL A 40 -7.093 -6.214 2.030 1.00 0.19 H new ATOM 0 HG12 VAL A 40 -6.592 -6.103 3.734 1.00 0.19 H new ATOM 0 HG13 VAL A 40 -6.357 -4.715 2.645 1.00 0.19 H new ATOM 0 HG21 VAL A 40 -5.416 -6.362 0.262 1.00 0.17 H new ATOM 0 HG22 VAL A 40 -4.536 -4.916 0.810 1.00 0.17 H new ATOM 0 HG23 VAL A 40 -3.683 -6.470 0.650 1.00 0.17 H new ATOM 490 N GLU A 41 -4.995 -4.489 4.906 1.00 0.17 N ATOM 491 CA GLU A 41 -5.399 -3.276 5.590 1.00 0.17 C ATOM 492 C GLU A 41 -4.190 -2.398 5.895 1.00 0.14 C ATOM 493 O GLU A 41 -4.197 -1.200 5.608 1.00 0.14 O ATOM 494 CB GLU A 41 -6.120 -3.616 6.884 1.00 0.24 C ATOM 495 CG GLU A 41 -7.339 -4.498 6.697 1.00 0.30 C ATOM 496 CD GLU A 41 -8.054 -4.748 8.004 1.00 0.46 C ATOM 497 OE1 GLU A 41 -8.338 -3.765 8.721 1.00 0.82 O ATOM 498 OE2 GLU A 41 -8.336 -5.923 8.320 1.00 0.65 O ATOM 0 H GLU A 41 -5.380 -5.345 5.305 1.00 0.17 H new ATOM 0 HA GLU A 41 -6.075 -2.728 4.934 1.00 0.17 H new ATOM 0 HB2 GLU A 41 -5.422 -4.116 7.556 1.00 0.24 H new ATOM 0 HB3 GLU A 41 -6.425 -2.690 7.372 1.00 0.24 H new ATOM 0 HG2 GLU A 41 -8.024 -4.027 5.992 1.00 0.30 H new ATOM 0 HG3 GLU A 41 -7.036 -5.450 6.260 1.00 0.30 H new ATOM 505 N ASP A 42 -3.161 -3.002 6.484 1.00 0.15 N ATOM 506 CA ASP A 42 -1.914 -2.307 6.764 1.00 0.16 C ATOM 507 C ASP A 42 -1.346 -1.671 5.497 1.00 0.13 C ATOM 508 O ASP A 42 -0.915 -0.518 5.516 1.00 0.16 O ATOM 509 CB ASP A 42 -0.880 -3.267 7.354 1.00 0.23 C ATOM 510 CG ASP A 42 -1.375 -4.014 8.575 1.00 0.43 C ATOM 511 OD1 ASP A 42 -1.714 -3.353 9.579 1.00 0.66 O ATOM 512 OD2 ASP A 42 -1.436 -5.261 8.538 1.00 0.57 O ATOM 0 H ASP A 42 -3.170 -3.979 6.777 1.00 0.15 H new ATOM 0 HA ASP A 42 -2.131 -1.522 7.489 1.00 0.16 H new ATOM 0 HB2 ASP A 42 -0.588 -3.988 6.590 1.00 0.23 H new ATOM 0 HB3 ASP A 42 0.015 -2.705 7.620 1.00 0.23 H new ATOM 517 N PHE A 43 -1.352 -2.427 4.399 1.00 0.11 N ATOM 518 CA PHE A 43 -0.892 -1.912 3.110 1.00 0.10 C ATOM 519 C PHE A 43 -1.734 -0.727 2.706 1.00 0.08 C ATOM 520 O PHE A 43 -1.218 0.341 2.388 1.00 0.09 O ATOM 521 CB PHE A 43 -0.982 -2.987 2.014 1.00 0.12 C ATOM 522 CG PHE A 43 -0.702 -2.490 0.602 1.00 0.11 C ATOM 523 CD1 PHE A 43 -1.614 -1.678 -0.075 1.00 0.20 C ATOM 524 CD2 PHE A 43 0.462 -2.851 -0.056 1.00 0.11 C ATOM 525 CE1 PHE A 43 -1.367 -1.241 -1.355 1.00 0.23 C ATOM 526 CE2 PHE A 43 0.709 -2.420 -1.349 1.00 0.13 C ATOM 527 CZ PHE A 43 -0.208 -1.612 -1.996 1.00 0.17 C ATOM 0 H PHE A 43 -1.670 -3.396 4.377 1.00 0.11 H new ATOM 0 HA PHE A 43 0.151 -1.614 3.221 1.00 0.10 H new ATOM 0 HB2 PHE A 43 -0.277 -3.784 2.249 1.00 0.12 H new ATOM 0 HB3 PHE A 43 -1.979 -3.426 2.038 1.00 0.12 H new ATOM 0 HD1 PHE A 43 -2.531 -1.388 0.416 1.00 0.20 H new ATOM 0 HD2 PHE A 43 1.186 -3.476 0.445 1.00 0.11 H new ATOM 0 HE1 PHE A 43 -2.083 -0.607 -1.857 1.00 0.23 H new ATOM 0 HE2 PHE A 43 1.618 -2.715 -1.852 1.00 0.13 H new ATOM 0 HZ PHE A 43 -0.014 -1.273 -3.003 1.00 0.17 H new ATOM 537 N LEU A 44 -3.038 -0.957 2.689 1.00 0.09 N ATOM 538 CA LEU A 44 -4.003 0.027 2.234 1.00 0.11 C ATOM 539 C LEU A 44 -3.834 1.321 3.004 1.00 0.11 C ATOM 540 O LEU A 44 -4.077 2.388 2.464 1.00 0.14 O ATOM 541 CB LEU A 44 -5.438 -0.515 2.370 1.00 0.13 C ATOM 542 CG LEU A 44 -5.643 -1.958 1.894 1.00 0.14 C ATOM 543 CD1 LEU A 44 -7.071 -2.196 1.487 1.00 0.17 C ATOM 544 CD2 LEU A 44 -4.723 -2.314 0.749 1.00 0.15 C ATOM 0 H LEU A 44 -3.457 -1.836 2.992 1.00 0.09 H new ATOM 0 HA LEU A 44 -3.823 0.231 1.179 1.00 0.11 H new ATOM 0 HB2 LEU A 44 -5.735 -0.450 3.417 1.00 0.13 H new ATOM 0 HB3 LEU A 44 -6.109 0.134 1.807 1.00 0.13 H new ATOM 0 HG LEU A 44 -5.399 -2.602 2.739 1.00 0.14 H new ATOM 0 HD11 LEU A 44 -7.187 -3.227 1.154 1.00 0.17 H new ATOM 0 HD12 LEU A 44 -7.727 -2.013 2.338 1.00 0.17 H new ATOM 0 HD13 LEU A 44 -7.335 -1.520 0.674 1.00 0.17 H new ATOM 0 HD21 LEU A 44 -4.903 -3.345 0.445 1.00 0.15 H new ATOM 0 HD22 LEU A 44 -4.915 -1.648 -0.093 1.00 0.15 H new ATOM 0 HD23 LEU A 44 -3.686 -2.206 1.068 1.00 0.15 H new ATOM 556 N MET A 45 -3.399 1.211 4.256 1.00 0.12 N ATOM 557 CA MET A 45 -3.068 2.387 5.062 1.00 0.14 C ATOM 558 C MET A 45 -1.785 3.057 4.582 1.00 0.11 C ATOM 559 O MET A 45 -1.783 4.249 4.287 1.00 0.12 O ATOM 560 CB MET A 45 -2.923 2.028 6.538 1.00 0.20 C ATOM 561 CG MET A 45 -4.218 1.587 7.179 1.00 0.32 C ATOM 562 SD MET A 45 -4.118 1.523 8.979 1.00 0.55 S ATOM 563 CE MET A 45 -2.915 0.219 9.221 1.00 1.27 C ATOM 0 H MET A 45 -3.267 0.321 4.736 1.00 0.12 H new ATOM 0 HA MET A 45 -3.896 3.086 4.943 1.00 0.14 H new ATOM 0 HB2 MET A 45 -2.186 1.231 6.640 1.00 0.20 H new ATOM 0 HB3 MET A 45 -2.535 2.892 7.078 1.00 0.20 H new ATOM 0 HG2 MET A 45 -5.014 2.272 6.888 1.00 0.32 H new ATOM 0 HG3 MET A 45 -4.490 0.602 6.799 1.00 0.32 H new ATOM 0 HE1 MET A 45 -2.593 0.210 10.262 1.00 1.27 H new ATOM 0 HE2 MET A 45 -3.365 -0.742 8.972 1.00 1.27 H new ATOM 0 HE3 MET A 45 -2.054 0.394 8.576 1.00 1.27 H new ATOM 573 N LEU A 46 -0.690 2.297 4.540 1.00 0.10 N ATOM 574 CA LEU A 46 0.592 2.810 4.041 1.00 0.11 C ATOM 575 C LEU A 46 0.397 3.519 2.705 1.00 0.12 C ATOM 576 O LEU A 46 0.808 4.666 2.520 1.00 0.14 O ATOM 577 CB LEU A 46 1.603 1.673 3.851 1.00 0.12 C ATOM 578 CG LEU A 46 1.828 0.759 5.054 1.00 0.12 C ATOM 579 CD1 LEU A 46 3.020 -0.150 4.814 1.00 0.14 C ATOM 580 CD2 LEU A 46 2.032 1.575 6.315 1.00 0.12 C ATOM 0 H LEU A 46 -0.662 1.324 4.845 1.00 0.10 H new ATOM 0 HA LEU A 46 0.975 3.512 4.781 1.00 0.11 H new ATOM 0 HB2 LEU A 46 1.274 1.060 3.012 1.00 0.12 H new ATOM 0 HB3 LEU A 46 2.561 2.110 3.570 1.00 0.12 H new ATOM 0 HG LEU A 46 0.940 0.141 5.185 1.00 0.12 H new ATOM 0 HD11 LEU A 46 3.166 -0.795 5.681 1.00 0.14 H new ATOM 0 HD12 LEU A 46 2.838 -0.764 3.932 1.00 0.14 H new ATOM 0 HD13 LEU A 46 3.913 0.455 4.657 1.00 0.14 H new ATOM 0 HD21 LEU A 46 2.191 0.905 7.160 1.00 0.12 H new ATOM 0 HD22 LEU A 46 2.903 2.219 6.194 1.00 0.12 H new ATOM 0 HD23 LEU A 46 1.150 2.188 6.498 1.00 0.12 H new ATOM 592 N ARG A 47 -0.238 2.809 1.791 1.00 0.12 N ATOM 593 CA ARG A 47 -0.596 3.337 0.487 1.00 0.15 C ATOM 594 C ARG A 47 -1.440 4.593 0.632 1.00 0.15 C ATOM 595 O ARG A 47 -1.109 5.633 0.082 1.00 0.20 O ATOM 596 CB ARG A 47 -1.383 2.277 -0.269 1.00 0.25 C ATOM 597 CG ARG A 47 -2.071 2.790 -1.514 1.00 0.91 C ATOM 598 CD ARG A 47 -3.357 2.040 -1.761 1.00 0.40 C ATOM 599 NE ARG A 47 -3.835 2.230 -3.123 1.00 1.16 N ATOM 600 CZ ARG A 47 -5.097 2.445 -3.454 1.00 1.30 C ATOM 601 NH1 ARG A 47 -6.028 2.583 -2.521 1.00 1.51 N ATOM 602 NH2 ARG A 47 -5.424 2.549 -4.725 1.00 2.08 N ATOM 0 H ARG A 47 -0.523 1.840 1.934 1.00 0.12 H new ATOM 0 HA ARG A 47 0.312 3.594 -0.059 1.00 0.15 H new ATOM 0 HB2 ARG A 47 -0.708 1.468 -0.547 1.00 0.25 H new ATOM 0 HB3 ARG A 47 -2.133 1.851 0.398 1.00 0.25 H new ATOM 0 HG2 ARG A 47 -2.280 3.854 -1.408 1.00 0.91 H new ATOM 0 HG3 ARG A 47 -1.409 2.679 -2.373 1.00 0.91 H new ATOM 0 HD2 ARG A 47 -3.201 0.977 -1.574 1.00 0.40 H new ATOM 0 HD3 ARG A 47 -4.117 2.379 -1.057 1.00 0.40 H new ATOM 0 HE ARG A 47 -3.147 2.195 -3.876 1.00 1.16 H new ATOM 0 HH11 ARG A 47 -5.774 2.524 -1.535 1.00 1.51 H new ATOM 0 HH12 ARG A 47 -6.998 2.749 -2.789 1.00 1.51 H new ATOM 0 HH21 ARG A 47 -4.706 2.464 -5.445 1.00 2.08 H new ATOM 0 HH22 ARG A 47 -6.395 2.715 -4.990 1.00 2.08 H new ATOM 616 N HIS A 48 -2.553 4.442 1.344 1.00 0.14 N ATOM 617 CA HIS A 48 -3.451 5.549 1.675 1.00 0.15 C ATOM 618 C HIS A 48 -2.689 6.816 2.011 1.00 0.17 C ATOM 619 O HIS A 48 -2.786 7.791 1.297 1.00 0.20 O ATOM 620 CB HIS A 48 -4.323 5.169 2.863 1.00 0.18 C ATOM 621 CG HIS A 48 -5.744 4.872 2.529 1.00 0.21 C ATOM 622 ND1 HIS A 48 -6.738 4.837 3.474 1.00 0.41 N ATOM 623 CD2 HIS A 48 -6.321 4.512 1.365 1.00 0.21 C ATOM 624 CE1 HIS A 48 -7.862 4.459 2.913 1.00 0.47 C ATOM 625 NE2 HIS A 48 -7.645 4.246 1.626 1.00 0.31 N ATOM 0 H HIS A 48 -2.861 3.542 1.711 1.00 0.14 H new ATOM 0 HA HIS A 48 -4.066 5.742 0.796 1.00 0.15 H new ATOM 0 HB2 HIS A 48 -3.889 4.295 3.349 1.00 0.18 H new ATOM 0 HB3 HIS A 48 -4.298 5.982 3.588 1.00 0.18 H new ATOM 0 HD1 HIS A 48 -6.621 5.069 4.460 1.00 0.41 H new ATOM 0 HD2 HIS A 48 -5.833 4.445 0.404 1.00 0.21 H new ATOM 0 HE1 HIS A 48 -8.809 4.341 3.419 1.00 0.47 H new ATOM 634 N ARG A 49 -1.891 6.782 3.060 1.00 0.17 N ATOM 635 CA ARG A 49 -1.252 7.994 3.558 1.00 0.18 C ATOM 636 C ARG A 49 -0.364 8.625 2.485 1.00 0.22 C ATOM 637 O ARG A 49 -0.333 9.842 2.326 1.00 0.28 O ATOM 638 CB ARG A 49 -0.462 7.677 4.807 1.00 0.16 C ATOM 639 CG ARG A 49 -1.264 6.852 5.790 1.00 0.17 C ATOM 640 CD ARG A 49 -0.616 6.837 7.143 1.00 0.17 C ATOM 641 NE ARG A 49 -0.832 5.568 7.842 1.00 0.29 N ATOM 642 CZ ARG A 49 -1.782 5.367 8.757 1.00 0.52 C ATOM 643 NH1 ARG A 49 -2.659 6.322 9.037 1.00 0.69 N ATOM 644 NH2 ARG A 49 -1.862 4.200 9.383 1.00 0.68 N ATOM 0 H ARG A 49 -1.668 5.936 3.584 1.00 0.17 H new ATOM 0 HA ARG A 49 -2.023 8.722 3.810 1.00 0.18 H new ATOM 0 HB2 ARG A 49 0.445 7.137 4.535 1.00 0.16 H new ATOM 0 HB3 ARG A 49 -0.149 8.606 5.284 1.00 0.16 H new ATOM 0 HG2 ARG A 49 -2.272 7.258 5.872 1.00 0.17 H new ATOM 0 HG3 ARG A 49 -1.360 5.832 5.419 1.00 0.17 H new ATOM 0 HD2 ARG A 49 0.454 7.013 7.034 1.00 0.17 H new ATOM 0 HD3 ARG A 49 -1.014 7.654 7.744 1.00 0.17 H new ATOM 0 HE ARG A 49 -0.216 4.787 7.614 1.00 0.29 H new ATOM 0 HH11 ARG A 49 -2.610 7.218 8.551 1.00 0.69 H new ATOM 0 HH12 ARG A 49 -3.382 6.161 9.738 1.00 0.69 H new ATOM 0 HH21 ARG A 49 -1.198 3.458 9.165 1.00 0.68 H new ATOM 0 HH22 ARG A 49 -2.588 4.045 10.083 1.00 0.68 H new ATOM 658 N ALA A 50 0.335 7.774 1.750 1.00 0.24 N ATOM 659 CA ALA A 50 1.151 8.212 0.621 1.00 0.31 C ATOM 660 C ALA A 50 0.281 8.856 -0.464 1.00 0.35 C ATOM 661 O ALA A 50 0.548 9.971 -0.914 1.00 0.42 O ATOM 662 CB ALA A 50 1.940 7.043 0.051 1.00 0.34 C ATOM 0 H ALA A 50 0.355 6.768 1.915 1.00 0.24 H new ATOM 0 HA ALA A 50 1.855 8.963 0.980 1.00 0.31 H new ATOM 0 HB1 ALA A 50 2.543 7.386 -0.790 1.00 0.34 H new ATOM 0 HB2 ALA A 50 2.592 6.634 0.822 1.00 0.34 H new ATOM 0 HB3 ALA A 50 1.251 6.270 -0.289 1.00 0.34 H new ATOM 668 N ALA A 51 -0.738 8.125 -0.897 1.00 0.34 N ATOM 669 CA ALA A 51 -1.710 8.609 -1.864 1.00 0.43 C ATOM 670 C ALA A 51 -2.424 9.881 -1.409 1.00 0.41 C ATOM 671 O ALA A 51 -2.507 10.856 -2.157 1.00 0.47 O ATOM 672 CB ALA A 51 -2.734 7.511 -2.131 1.00 0.52 C ATOM 0 H ALA A 51 -0.913 7.171 -0.583 1.00 0.34 H new ATOM 0 HA ALA A 51 -1.167 8.864 -2.774 1.00 0.43 H new ATOM 0 HB1 ALA A 51 -3.467 7.866 -2.855 1.00 0.52 H new ATOM 0 HB2 ALA A 51 -2.228 6.631 -2.528 1.00 0.52 H new ATOM 0 HB3 ALA A 51 -3.239 7.251 -1.201 1.00 0.52 H new ATOM 678 N LEU A 52 -2.929 9.869 -0.187 1.00 0.36 N ATOM 679 CA LEU A 52 -3.804 10.929 0.289 1.00 0.39 C ATOM 680 C LEU A 52 -2.992 12.147 0.721 1.00 0.40 C ATOM 681 O LEU A 52 -3.018 13.182 0.052 1.00 0.46 O ATOM 682 CB LEU A 52 -4.695 10.417 1.431 1.00 0.39 C ATOM 683 CG LEU A 52 -5.240 8.998 1.231 1.00 0.36 C ATOM 684 CD1 LEU A 52 -6.067 8.547 2.420 1.00 0.39 C ATOM 685 CD2 LEU A 52 -6.051 8.909 -0.042 1.00 0.43 C ATOM 0 H LEU A 52 -2.748 9.134 0.497 1.00 0.36 H new ATOM 0 HA LEU A 52 -4.453 11.238 -0.530 1.00 0.39 H new ATOM 0 HB2 LEU A 52 -4.124 10.445 2.359 1.00 0.39 H new ATOM 0 HB3 LEU A 52 -5.535 11.101 1.553 1.00 0.39 H new ATOM 0 HG LEU A 52 -4.385 8.327 1.146 1.00 0.36 H new ATOM 0 HD11 LEU A 52 -6.437 7.537 2.244 1.00 0.39 H new ATOM 0 HD12 LEU A 52 -5.449 8.555 3.317 1.00 0.39 H new ATOM 0 HD13 LEU A 52 -6.910 9.224 2.554 1.00 0.39 H new ATOM 0 HD21 LEU A 52 -6.428 7.893 -0.163 1.00 0.43 H new ATOM 0 HD22 LEU A 52 -6.890 9.603 0.012 1.00 0.43 H new ATOM 0 HD23 LEU A 52 -5.421 9.166 -0.893 1.00 0.43 H new ATOM 697 N GLY A 53 -2.265 12.035 1.827 1.00 0.36 N ATOM 698 CA GLY A 53 -1.370 13.108 2.213 1.00 0.37 C ATOM 699 C GLY A 53 -0.911 13.031 3.655 1.00 0.36 C ATOM 700 O GLY A 53 -0.724 14.062 4.303 1.00 0.55 O ATOM 0 H GLY A 53 -2.279 11.232 2.455 1.00 0.36 H new ATOM 0 HA2 GLY A 53 -0.496 13.092 1.562 1.00 0.37 H new ATOM 0 HA3 GLY A 53 -1.871 14.063 2.051 1.00 0.37 H new ATOM 704 N ALA A 54 -0.702 11.824 4.163 1.00 0.30 N ATOM 705 CA ALA A 54 -0.258 11.640 5.534 1.00 0.27 C ATOM 706 C ALA A 54 1.127 11.008 5.559 1.00 0.23 C ATOM 707 O ALA A 54 1.459 10.182 4.709 1.00 0.24 O ATOM 708 CB ALA A 54 -1.262 10.803 6.314 1.00 0.29 C ATOM 0 H ALA A 54 -0.834 10.957 3.643 1.00 0.30 H new ATOM 0 HA ALA A 54 -0.193 12.615 6.017 1.00 0.27 H new ATOM 0 HB1 ALA A 54 -0.912 10.676 7.338 1.00 0.29 H new ATOM 0 HB2 ALA A 54 -2.229 11.307 6.321 1.00 0.29 H new ATOM 0 HB3 ALA A 54 -1.365 9.826 5.842 1.00 0.29 H new ATOM 714 N ASP A 55 1.933 11.406 6.526 1.00 0.24 N ATOM 715 CA ASP A 55 3.327 10.979 6.575 1.00 0.24 C ATOM 716 C ASP A 55 3.642 10.192 7.838 1.00 0.21 C ATOM 717 O ASP A 55 4.620 10.477 8.534 1.00 0.25 O ATOM 718 CB ASP A 55 4.267 12.183 6.467 1.00 0.33 C ATOM 719 CG ASP A 55 4.193 12.867 5.118 1.00 1.21 C ATOM 720 OD1 ASP A 55 4.787 12.348 4.149 1.00 1.93 O ATOM 721 OD2 ASP A 55 3.542 13.927 5.022 1.00 1.37 O ATOM 0 H ASP A 55 1.651 12.023 7.288 1.00 0.24 H new ATOM 0 HA ASP A 55 3.485 10.319 5.722 1.00 0.24 H new ATOM 0 HB2 ASP A 55 4.020 12.902 7.248 1.00 0.33 H new ATOM 0 HB3 ASP A 55 5.291 11.856 6.648 1.00 0.33 H new ATOM 726 N ASP A 56 2.797 9.225 8.154 1.00 0.19 N ATOM 727 CA ASP A 56 3.130 8.239 9.177 1.00 0.22 C ATOM 728 C ASP A 56 4.275 7.373 8.670 1.00 0.17 C ATOM 729 O ASP A 56 4.200 6.847 7.567 1.00 0.21 O ATOM 730 CB ASP A 56 1.925 7.361 9.514 1.00 0.30 C ATOM 731 CG ASP A 56 2.221 6.362 10.616 1.00 0.65 C ATOM 732 OD1 ASP A 56 2.857 5.326 10.327 1.00 0.93 O ATOM 733 OD2 ASP A 56 1.833 6.609 11.779 1.00 0.86 O ATOM 0 H ASP A 56 1.881 9.099 7.723 1.00 0.19 H new ATOM 0 HA ASP A 56 3.426 8.762 10.087 1.00 0.22 H new ATOM 0 HB2 ASP A 56 1.092 7.995 9.818 1.00 0.30 H new ATOM 0 HB3 ASP A 56 1.609 6.826 8.619 1.00 0.30 H new ATOM 738 N ASN A 57 5.342 7.275 9.455 1.00 0.23 N ATOM 739 CA ASN A 57 6.572 6.606 9.039 1.00 0.20 C ATOM 740 C ASN A 57 6.376 5.307 8.259 1.00 0.17 C ATOM 741 O ASN A 57 7.031 5.114 7.246 1.00 0.18 O ATOM 742 CB ASN A 57 7.481 6.346 10.225 1.00 0.25 C ATOM 743 CG ASN A 57 6.833 5.520 11.322 1.00 0.35 C ATOM 744 OD1 ASN A 57 6.148 6.055 12.193 1.00 0.70 O ATOM 745 ND2 ASN A 57 7.066 4.218 11.304 1.00 0.47 N ATOM 0 H ASN A 57 5.380 7.658 10.400 1.00 0.23 H new ATOM 0 HA ASN A 57 7.034 7.309 8.346 1.00 0.20 H new ATOM 0 HB2 ASN A 57 8.378 5.833 9.878 1.00 0.25 H new ATOM 0 HB3 ASN A 57 7.801 7.301 10.642 1.00 0.25 H new ATOM 0 HD21 ASN A 57 6.672 3.619 12.030 1.00 0.47 H new ATOM 0 HD22 ASN A 57 7.639 3.813 10.564 1.00 0.47 H new ATOM 752 N ASP A 58 5.491 4.421 8.689 1.00 0.18 N ATOM 753 CA ASP A 58 5.351 3.139 7.994 1.00 0.19 C ATOM 754 C ASP A 58 4.855 3.371 6.579 1.00 0.16 C ATOM 755 O ASP A 58 5.240 2.676 5.639 1.00 0.19 O ATOM 756 CB ASP A 58 4.430 2.189 8.755 1.00 0.22 C ATOM 757 CG ASP A 58 5.142 1.523 9.911 1.00 1.28 C ATOM 758 OD1 ASP A 58 6.145 0.816 9.667 1.00 2.31 O ATOM 759 OD2 ASP A 58 4.718 1.710 11.067 1.00 1.35 O ATOM 0 H ASP A 58 4.874 4.553 9.490 1.00 0.18 H new ATOM 0 HA ASP A 58 6.330 2.663 7.947 1.00 0.19 H new ATOM 0 HB2 ASP A 58 3.567 2.741 9.129 1.00 0.22 H new ATOM 0 HB3 ASP A 58 4.051 1.427 8.074 1.00 0.22 H new ATOM 764 N ALA A 59 4.016 4.373 6.454 1.00 0.13 N ATOM 765 CA ALA A 59 3.537 4.820 5.163 1.00 0.11 C ATOM 766 C ALA A 59 4.650 5.476 4.356 1.00 0.12 C ATOM 767 O ALA A 59 4.706 5.321 3.137 1.00 0.13 O ATOM 768 CB ALA A 59 2.386 5.780 5.329 1.00 0.10 C ATOM 0 H ALA A 59 3.645 4.902 7.243 1.00 0.13 H new ATOM 0 HA ALA A 59 3.192 3.942 4.617 1.00 0.11 H new ATOM 0 HB1 ALA A 59 2.039 6.105 4.348 1.00 0.10 H new ATOM 0 HB2 ALA A 59 1.571 5.283 5.856 1.00 0.10 H new ATOM 0 HB3 ALA A 59 2.715 6.646 5.903 1.00 0.10 H new ATOM 774 N VAL A 60 5.549 6.198 5.025 1.00 0.14 N ATOM 775 CA VAL A 60 6.598 6.902 4.303 1.00 0.17 C ATOM 776 C VAL A 60 7.646 5.914 3.814 1.00 0.18 C ATOM 777 O VAL A 60 8.203 6.072 2.731 1.00 0.20 O ATOM 778 CB VAL A 60 7.284 8.020 5.130 1.00 0.21 C ATOM 779 CG1 VAL A 60 6.261 8.836 5.899 1.00 0.22 C ATOM 780 CG2 VAL A 60 8.365 7.478 6.047 1.00 0.25 C ATOM 0 H VAL A 60 5.571 6.307 6.039 1.00 0.14 H new ATOM 0 HA VAL A 60 6.110 7.392 3.461 1.00 0.17 H new ATOM 0 HB VAL A 60 7.780 8.683 4.421 1.00 0.21 H new ATOM 0 HG11 VAL A 60 6.770 9.613 6.470 1.00 0.22 H new ATOM 0 HG12 VAL A 60 5.564 9.298 5.200 1.00 0.22 H new ATOM 0 HG13 VAL A 60 5.714 8.185 6.580 1.00 0.22 H new ATOM 0 HG21 VAL A 60 8.815 8.300 6.604 1.00 0.25 H new ATOM 0 HG22 VAL A 60 7.926 6.764 6.744 1.00 0.25 H new ATOM 0 HG23 VAL A 60 9.131 6.981 5.452 1.00 0.25 H new ATOM 790 N LYS A 61 7.912 4.897 4.627 1.00 0.19 N ATOM 791 CA LYS A 61 8.809 3.824 4.247 1.00 0.22 C ATOM 792 C LYS A 61 8.202 3.009 3.116 1.00 0.20 C ATOM 793 O LYS A 61 8.909 2.541 2.221 1.00 0.28 O ATOM 794 CB LYS A 61 9.057 2.949 5.456 1.00 0.29 C ATOM 795 CG LYS A 61 9.614 3.721 6.638 1.00 0.37 C ATOM 796 CD LYS A 61 9.207 3.073 7.957 1.00 0.49 C ATOM 797 CE LYS A 61 9.312 1.558 7.895 1.00 1.13 C ATOM 798 NZ LYS A 61 8.865 0.908 9.156 1.00 1.71 N ATOM 0 H LYS A 61 7.513 4.798 5.560 1.00 0.19 H new ATOM 0 HA LYS A 61 9.754 4.238 3.896 1.00 0.22 H new ATOM 0 HB2 LYS A 61 8.123 2.469 5.749 1.00 0.29 H new ATOM 0 HB3 LYS A 61 9.753 2.154 5.187 1.00 0.29 H new ATOM 0 HG2 LYS A 61 10.701 3.762 6.570 1.00 0.37 H new ATOM 0 HG3 LYS A 61 9.253 4.749 6.608 1.00 0.37 H new ATOM 0 HD2 LYS A 61 9.842 3.449 8.759 1.00 0.49 H new ATOM 0 HD3 LYS A 61 8.183 3.357 8.202 1.00 0.49 H new ATOM 0 HE2 LYS A 61 8.710 1.188 7.065 1.00 1.13 H new ATOM 0 HE3 LYS A 61 10.345 1.276 7.690 1.00 1.13 H new ATOM 0 HZ1 LYS A 61 9.228 -0.066 9.192 1.00 1.71 H new ATOM 0 HZ2 LYS A 61 9.228 1.444 9.970 1.00 1.71 H new ATOM 0 HZ3 LYS A 61 7.826 0.891 9.188 1.00 1.71 H new ATOM 812 N PHE A 62 6.885 2.849 3.168 1.00 0.14 N ATOM 813 CA PHE A 62 6.151 2.208 2.096 1.00 0.13 C ATOM 814 C PHE A 62 6.341 3.004 0.827 1.00 0.13 C ATOM 815 O PHE A 62 6.748 2.472 -0.196 1.00 0.15 O ATOM 816 CB PHE A 62 4.662 2.133 2.435 1.00 0.14 C ATOM 817 CG PHE A 62 3.818 1.555 1.333 1.00 0.14 C ATOM 818 CD1 PHE A 62 3.629 0.183 1.219 1.00 0.16 C ATOM 819 CD2 PHE A 62 3.213 2.386 0.413 1.00 0.15 C ATOM 820 CE1 PHE A 62 2.852 -0.340 0.207 1.00 0.18 C ATOM 821 CE2 PHE A 62 2.434 1.868 -0.601 1.00 0.16 C ATOM 822 CZ PHE A 62 2.266 0.472 -0.698 1.00 0.17 C ATOM 0 H PHE A 62 6.305 3.158 3.948 1.00 0.14 H new ATOM 0 HA PHE A 62 6.527 1.194 1.962 1.00 0.13 H new ATOM 0 HB2 PHE A 62 4.533 1.529 3.333 1.00 0.14 H new ATOM 0 HB3 PHE A 62 4.301 3.134 2.669 1.00 0.14 H new ATOM 0 HD1 PHE A 62 4.096 -0.481 1.931 1.00 0.16 H new ATOM 0 HD2 PHE A 62 3.351 3.455 0.487 1.00 0.15 H new ATOM 0 HE1 PHE A 62 2.711 -1.409 0.138 1.00 0.18 H new ATOM 0 HE2 PHE A 62 1.958 2.526 -1.313 1.00 0.16 H new ATOM 0 HZ PHE A 62 1.670 0.053 -1.495 1.00 0.17 H new ATOM 832 N ARG A 63 6.025 4.284 0.912 1.00 0.12 N ATOM 833 CA ARG A 63 6.213 5.211 -0.184 1.00 0.15 C ATOM 834 C ARG A 63 7.630 5.128 -0.737 1.00 0.14 C ATOM 835 O ARG A 63 7.818 4.835 -1.906 1.00 0.16 O ATOM 836 CB ARG A 63 5.893 6.623 0.331 1.00 0.21 C ATOM 837 CG ARG A 63 6.286 7.774 -0.585 1.00 0.42 C ATOM 838 CD ARG A 63 7.735 8.192 -0.376 1.00 0.39 C ATOM 839 NE ARG A 63 7.968 9.556 -0.825 1.00 0.76 N ATOM 840 CZ ARG A 63 9.170 10.106 -0.971 1.00 1.06 C ATOM 841 NH1 ARG A 63 10.267 9.425 -0.659 1.00 1.44 N ATOM 842 NH2 ARG A 63 9.272 11.349 -1.422 1.00 1.37 N ATOM 0 H ARG A 63 5.628 4.710 1.750 1.00 0.12 H new ATOM 0 HA ARG A 63 5.545 4.958 -1.007 1.00 0.15 H new ATOM 0 HB2 ARG A 63 4.821 6.685 0.520 1.00 0.21 H new ATOM 0 HB3 ARG A 63 6.394 6.761 1.289 1.00 0.21 H new ATOM 0 HG2 ARG A 63 6.139 7.479 -1.624 1.00 0.42 H new ATOM 0 HG3 ARG A 63 5.631 8.626 -0.400 1.00 0.42 H new ATOM 0 HD2 ARG A 63 7.990 8.107 0.680 1.00 0.39 H new ATOM 0 HD3 ARG A 63 8.392 7.512 -0.918 1.00 0.39 H new ATOM 0 HE ARG A 63 7.153 10.130 -1.043 1.00 0.76 H new ATOM 0 HH11 ARG A 63 10.192 8.472 -0.304 1.00 1.44 H new ATOM 0 HH12 ARG A 63 11.185 9.855 -0.774 1.00 1.44 H new ATOM 0 HH21 ARG A 63 8.431 11.878 -1.655 1.00 1.37 H new ATOM 0 HH22 ARG A 63 10.191 11.776 -1.536 1.00 1.37 H new ATOM 856 N SER A 64 8.601 5.407 0.116 1.00 0.13 N ATOM 857 CA SER A 64 10.017 5.355 -0.249 1.00 0.16 C ATOM 858 C SER A 64 10.372 4.119 -1.091 1.00 0.17 C ATOM 859 O SER A 64 11.086 4.221 -2.087 1.00 0.28 O ATOM 860 CB SER A 64 10.873 5.395 1.015 1.00 0.21 C ATOM 861 OG SER A 64 10.648 6.594 1.742 1.00 1.30 O ATOM 0 H SER A 64 8.435 5.677 1.085 1.00 0.13 H new ATOM 0 HA SER A 64 10.224 6.226 -0.870 1.00 0.16 H new ATOM 0 HB2 SER A 64 10.641 4.535 1.643 1.00 0.21 H new ATOM 0 HB3 SER A 64 11.927 5.319 0.748 1.00 0.21 H new ATOM 0 HG SER A 64 9.813 6.517 2.249 1.00 1.30 H new ATOM 867 N TRP A 65 9.859 2.963 -0.699 1.00 0.13 N ATOM 868 CA TRP A 65 10.138 1.717 -1.402 1.00 0.14 C ATOM 869 C TRP A 65 9.252 1.555 -2.641 1.00 0.13 C ATOM 870 O TRP A 65 9.740 1.294 -3.740 1.00 0.15 O ATOM 871 CB TRP A 65 9.973 0.547 -0.419 1.00 0.17 C ATOM 872 CG TRP A 65 9.668 -0.776 -1.050 1.00 0.17 C ATOM 873 CD1 TRP A 65 10.544 -1.680 -1.563 1.00 0.20 C ATOM 874 CD2 TRP A 65 8.377 -1.343 -1.199 1.00 0.16 C ATOM 875 NE1 TRP A 65 9.862 -2.781 -2.029 1.00 0.19 N ATOM 876 CE2 TRP A 65 8.526 -2.591 -1.818 1.00 0.16 C ATOM 877 CE3 TRP A 65 7.112 -0.900 -0.866 1.00 0.19 C ATOM 878 CZ2 TRP A 65 7.438 -3.407 -2.110 1.00 0.17 C ATOM 879 CZ3 TRP A 65 6.031 -1.704 -1.152 1.00 0.23 C ATOM 880 CH2 TRP A 65 6.199 -2.948 -1.770 1.00 0.21 C ATOM 0 H TRP A 65 9.243 2.860 0.107 1.00 0.13 H new ATOM 0 HA TRP A 65 11.165 1.731 -1.768 1.00 0.14 H new ATOM 0 HB2 TRP A 65 10.889 0.451 0.164 1.00 0.17 H new ATOM 0 HB3 TRP A 65 9.174 0.791 0.281 1.00 0.17 H new ATOM 0 HD1 TRP A 65 11.616 -1.553 -1.600 1.00 0.20 H new ATOM 0 HE1 TRP A 65 10.284 -3.603 -2.461 1.00 0.19 H new ATOM 0 HE3 TRP A 65 6.973 0.059 -0.390 1.00 0.19 H new ATOM 0 HZ2 TRP A 65 7.569 -4.367 -2.587 1.00 0.17 H new ATOM 0 HZ3 TRP A 65 5.037 -1.369 -0.895 1.00 0.23 H new ATOM 0 HH2 TRP A 65 5.332 -3.556 -1.982 1.00 0.21 H new ATOM 891 N TRP A 66 7.961 1.768 -2.465 1.00 0.12 N ATOM 892 CA TRP A 66 6.970 1.470 -3.491 1.00 0.13 C ATOM 893 C TRP A 66 6.946 2.533 -4.586 1.00 0.12 C ATOM 894 O TRP A 66 6.541 2.263 -5.715 1.00 0.19 O ATOM 895 CB TRP A 66 5.591 1.357 -2.836 1.00 0.16 C ATOM 896 CG TRP A 66 4.543 0.773 -3.724 1.00 0.19 C ATOM 897 CD1 TRP A 66 3.375 1.356 -4.091 1.00 0.23 C ATOM 898 CD2 TRP A 66 4.566 -0.507 -4.358 1.00 0.24 C ATOM 899 NE1 TRP A 66 2.671 0.524 -4.916 1.00 0.26 N ATOM 900 CE2 TRP A 66 3.383 -0.621 -5.096 1.00 0.27 C ATOM 901 CE3 TRP A 66 5.471 -1.563 -4.376 1.00 0.30 C ATOM 902 CZ2 TRP A 66 3.080 -1.741 -5.845 1.00 0.34 C ATOM 903 CZ3 TRP A 66 5.175 -2.685 -5.119 1.00 0.38 C ATOM 904 CH2 TRP A 66 3.987 -2.768 -5.848 1.00 0.39 C ATOM 0 H TRP A 66 7.566 2.153 -1.607 1.00 0.12 H new ATOM 0 HA TRP A 66 7.240 0.526 -3.964 1.00 0.13 H new ATOM 0 HB2 TRP A 66 5.675 0.744 -1.939 1.00 0.16 H new ATOM 0 HB3 TRP A 66 5.270 2.348 -2.516 1.00 0.16 H new ATOM 0 HD1 TRP A 66 3.048 2.336 -3.777 1.00 0.23 H new ATOM 0 HE1 TRP A 66 1.761 0.728 -5.329 1.00 0.26 H new ATOM 0 HE3 TRP A 66 6.392 -1.504 -3.816 1.00 0.30 H new ATOM 0 HZ2 TRP A 66 2.161 -1.805 -6.408 1.00 0.34 H new ATOM 0 HZ3 TRP A 66 5.871 -3.511 -5.138 1.00 0.38 H new ATOM 0 HH2 TRP A 66 3.779 -3.657 -6.424 1.00 0.39 H new ATOM 915 N ASN A 67 7.403 3.729 -4.262 1.00 0.17 N ATOM 916 CA ASN A 67 7.356 4.845 -5.201 1.00 0.17 C ATOM 917 C ASN A 67 8.659 4.987 -5.949 1.00 0.18 C ATOM 918 O ASN A 67 8.822 5.879 -6.774 1.00 0.22 O ATOM 919 CB ASN A 67 7.038 6.146 -4.485 1.00 0.20 C ATOM 920 CG ASN A 67 5.557 6.312 -4.239 1.00 0.23 C ATOM 921 OD1 ASN A 67 5.076 5.727 -3.163 1.00 0.31 O flip ATOM 922 ND2 ASN A 67 4.848 6.939 -5.023 1.00 0.38 N flip ATOM 0 H ASN A 67 7.812 3.957 -3.356 1.00 0.17 H new ATOM 0 HA ASN A 67 6.563 4.630 -5.917 1.00 0.17 H new ATOM 0 HB2 ASN A 67 7.569 6.175 -3.533 1.00 0.20 H new ATOM 0 HB3 ASN A 67 7.403 6.984 -5.078 1.00 0.20 H new ATOM 0 HD21 ASN A 67 5.262 7.378 -5.846 1.00 0.38 H new ATOM 0 HD22 ASN A 67 3.846 7.021 -4.851 1.00 0.38 H new ATOM 929 N SER A 68 9.596 4.125 -5.647 1.00 0.18 N ATOM 930 CA SER A 68 10.820 4.075 -6.410 1.00 0.22 C ATOM 931 C SER A 68 10.677 3.037 -7.517 1.00 0.22 C ATOM 932 O SER A 68 11.458 2.994 -8.466 1.00 0.24 O ATOM 933 CB SER A 68 12.006 3.755 -5.500 1.00 0.25 C ATOM 934 OG SER A 68 12.137 4.731 -4.478 1.00 0.85 O ATOM 0 H SER A 68 9.537 3.451 -4.883 1.00 0.18 H new ATOM 0 HA SER A 68 11.009 5.048 -6.862 1.00 0.22 H new ATOM 0 HB2 SER A 68 11.871 2.770 -5.053 1.00 0.25 H new ATOM 0 HB3 SER A 68 12.922 3.715 -6.090 1.00 0.25 H new ATOM 0 HG SER A 68 11.925 4.327 -3.611 1.00 0.85 H new ATOM 940 N ARG A 69 9.653 2.203 -7.376 1.00 0.20 N ATOM 941 CA ARG A 69 9.426 1.093 -8.286 1.00 0.22 C ATOM 942 C ARG A 69 8.138 1.295 -9.079 1.00 0.24 C ATOM 943 O ARG A 69 8.145 1.387 -10.304 1.00 0.27 O ATOM 944 CB ARG A 69 9.377 -0.227 -7.509 1.00 0.22 C ATOM 945 CG ARG A 69 8.662 -0.144 -6.172 1.00 0.29 C ATOM 946 CD ARG A 69 8.600 -1.496 -5.489 1.00 0.22 C ATOM 947 NE ARG A 69 9.923 -2.076 -5.285 1.00 0.84 N ATOM 948 CZ ARG A 69 10.196 -3.372 -5.431 1.00 0.99 C ATOM 949 NH1 ARG A 69 9.248 -4.215 -5.820 1.00 0.97 N ATOM 950 NH2 ARG A 69 11.418 -3.819 -5.189 1.00 1.70 N ATOM 0 H ARG A 69 8.961 2.279 -6.630 1.00 0.20 H new ATOM 0 HA ARG A 69 10.255 1.053 -8.993 1.00 0.22 H new ATOM 0 HB2 ARG A 69 8.883 -0.978 -8.125 1.00 0.22 H new ATOM 0 HB3 ARG A 69 10.397 -0.573 -7.341 1.00 0.22 H new ATOM 0 HG2 ARG A 69 9.177 0.567 -5.527 1.00 0.29 H new ATOM 0 HG3 ARG A 69 7.651 0.236 -6.322 1.00 0.29 H new ATOM 0 HD2 ARG A 69 8.100 -1.391 -4.526 1.00 0.22 H new ATOM 0 HD3 ARG A 69 7.996 -2.176 -6.090 1.00 0.22 H new ATOM 0 HE ARG A 69 10.684 -1.453 -5.015 1.00 0.84 H new ATOM 0 HH11 ARG A 69 8.306 -3.872 -6.008 1.00 0.97 H new ATOM 0 HH12 ARG A 69 9.461 -5.206 -5.931 1.00 0.97 H new ATOM 0 HH21 ARG A 69 12.148 -3.172 -4.891 1.00 1.70 H new ATOM 0 HH22 ARG A 69 11.630 -4.811 -5.300 1.00 1.70 H new ATOM 964 N THR A 70 7.045 1.367 -8.347 1.00 0.24 N ATOM 965 CA THR A 70 5.710 1.448 -8.919 1.00 0.26 C ATOM 966 C THR A 70 5.176 2.861 -8.907 1.00 0.25 C ATOM 967 O THR A 70 4.845 3.424 -9.951 1.00 0.29 O ATOM 968 CB THR A 70 4.751 0.602 -8.087 1.00 0.27 C ATOM 969 OG1 THR A 70 5.291 -0.710 -7.906 1.00 0.33 O ATOM 970 CG2 THR A 70 3.382 0.523 -8.732 1.00 0.31 C ATOM 0 H THR A 70 7.055 1.371 -7.327 1.00 0.24 H new ATOM 0 HA THR A 70 5.780 1.095 -9.948 1.00 0.26 H new ATOM 0 HB THR A 70 4.633 1.080 -7.114 1.00 0.27 H new ATOM 0 HG1 THR A 70 4.759 -1.194 -7.241 1.00 0.33 H new ATOM 0 HG21 THR A 70 2.723 -0.087 -8.114 1.00 0.31 H new ATOM 0 HG22 THR A 70 2.966 1.526 -8.826 1.00 0.31 H new ATOM 0 HG23 THR A 70 3.471 0.073 -9.721 1.00 0.31 H new ATOM 978 N LYS A 71 5.085 3.403 -7.692 1.00 0.24 N ATOM 979 CA LYS A 71 4.445 4.685 -7.423 1.00 0.27 C ATOM 980 C LYS A 71 2.935 4.532 -7.447 1.00 0.30 C ATOM 981 O LYS A 71 2.196 5.509 -7.555 1.00 0.52 O ATOM 982 CB LYS A 71 4.897 5.755 -8.386 1.00 0.32 C ATOM 983 CG LYS A 71 6.409 5.900 -8.437 1.00 0.35 C ATOM 984 CD LYS A 71 6.859 7.141 -9.185 1.00 0.46 C ATOM 985 CE LYS A 71 6.292 8.404 -8.555 1.00 0.93 C ATOM 986 NZ LYS A 71 6.749 9.631 -9.252 1.00 1.20 N ATOM 0 H LYS A 71 5.461 2.954 -6.856 1.00 0.24 H new ATOM 0 HA LYS A 71 4.749 5.007 -6.427 1.00 0.27 H new ATOM 0 HB2 LYS A 71 4.525 5.521 -9.383 1.00 0.32 H new ATOM 0 HB3 LYS A 71 4.455 6.708 -8.097 1.00 0.32 H new ATOM 0 HG2 LYS A 71 6.800 5.933 -7.420 1.00 0.35 H new ATOM 0 HG3 LYS A 71 6.837 5.019 -8.915 1.00 0.35 H new ATOM 0 HD2 LYS A 71 7.948 7.191 -9.188 1.00 0.46 H new ATOM 0 HD3 LYS A 71 6.540 7.077 -10.225 1.00 0.46 H new ATOM 0 HE2 LYS A 71 5.203 8.361 -8.575 1.00 0.93 H new ATOM 0 HE3 LYS A 71 6.590 8.451 -7.508 1.00 0.93 H new ATOM 0 HZ1 LYS A 71 6.338 10.467 -8.789 1.00 1.20 H new ATOM 0 HZ2 LYS A 71 7.787 9.687 -9.211 1.00 1.20 H new ATOM 0 HZ3 LYS A 71 6.443 9.600 -10.245 1.00 1.20 H new ATOM 1000 N MET A 72 2.519 3.269 -7.324 1.00 0.31 N ATOM 1001 CA MET A 72 1.124 2.851 -7.131 1.00 0.32 C ATOM 1002 C MET A 72 0.108 3.553 -8.035 1.00 0.39 C ATOM 1003 O MET A 72 0.445 4.153 -9.061 1.00 0.72 O ATOM 1004 CB MET A 72 0.733 2.994 -5.652 1.00 0.35 C ATOM 1005 CG MET A 72 1.099 4.313 -5.023 1.00 0.40 C ATOM 1006 SD MET A 72 -0.207 5.546 -5.141 1.00 1.11 S ATOM 1007 CE MET A 72 0.561 6.913 -4.282 1.00 1.20 C ATOM 0 H MET A 72 3.165 2.480 -7.357 1.00 0.31 H new ATOM 0 HA MET A 72 1.085 1.804 -7.432 1.00 0.32 H new ATOM 0 HB2 MET A 72 -0.344 2.851 -5.561 1.00 0.35 H new ATOM 0 HB3 MET A 72 1.210 2.194 -5.086 1.00 0.35 H new ATOM 0 HG2 MET A 72 1.343 4.151 -3.973 1.00 0.40 H new ATOM 0 HG3 MET A 72 1.998 4.699 -5.503 1.00 0.40 H new ATOM 0 HE1 MET A 72 0.162 7.853 -4.664 1.00 1.20 H new ATOM 0 HE2 MET A 72 0.351 6.837 -3.215 1.00 1.20 H new ATOM 0 HE3 MET A 72 1.639 6.884 -4.442 1.00 1.20 H new ATOM 1017 N ALA A 73 -1.146 3.418 -7.644 1.00 0.48 N ATOM 1018 CA ALA A 73 -2.271 3.920 -8.372 1.00 0.56 C ATOM 1019 C ALA A 73 -3.305 4.355 -7.367 1.00 0.61 C ATOM 1020 O ALA A 73 -4.265 3.629 -7.101 1.00 0.93 O ATOM 1021 CB ALA A 73 -2.826 2.864 -9.309 1.00 0.67 C ATOM 0 H ALA A 73 -1.406 2.939 -6.782 1.00 0.48 H new ATOM 0 HA ALA A 73 -1.974 4.765 -8.994 1.00 0.56 H new ATOM 0 HB1 ALA A 73 -3.680 3.271 -9.850 1.00 0.67 H new ATOM 0 HB2 ALA A 73 -2.055 2.566 -10.019 1.00 0.67 H new ATOM 0 HB3 ALA A 73 -3.143 1.995 -8.732 1.00 0.67 H new ATOM 1027 N ASN A 74 -3.045 5.540 -6.814 1.00 0.64 N ATOM 1028 CA ASN A 74 -3.793 6.163 -5.709 1.00 0.74 C ATOM 1029 C ASN A 74 -5.188 5.584 -5.493 1.00 0.92 C ATOM 1030 O ASN A 74 -5.545 5.238 -4.368 1.00 1.68 O ATOM 1031 CB ASN A 74 -3.883 7.668 -5.955 1.00 0.89 C ATOM 1032 CG ASN A 74 -2.522 8.336 -5.945 1.00 1.48 C ATOM 1033 OD1 ASN A 74 -2.166 8.932 -4.821 1.00 2.37 O flip ATOM 1034 ND2 ASN A 74 -1.812 8.340 -6.951 1.00 1.58 N flip ATOM 0 H ASN A 74 -2.272 6.123 -7.135 1.00 0.64 H new ATOM 0 HA ASN A 74 -3.240 5.946 -4.795 1.00 0.74 H new ATOM 0 HB2 ASN A 74 -4.367 7.849 -6.915 1.00 0.89 H new ATOM 0 HB3 ASN A 74 -4.513 8.122 -5.190 1.00 0.89 H new ATOM 0 HD21 ASN A 74 -2.126 7.867 -7.798 1.00 1.58 H new ATOM 0 HD22 ASN A 74 -0.910 8.816 -6.937 1.00 1.58 H new ATOM 1041 N ASP A 75 -5.985 5.523 -6.551 1.00 0.91 N ATOM 1042 CA ASP A 75 -7.225 4.754 -6.540 1.00 0.98 C ATOM 1043 C ASP A 75 -7.723 4.570 -7.962 1.00 0.96 C ATOM 1044 O ASP A 75 -8.911 4.694 -8.251 1.00 1.14 O ATOM 1045 CB ASP A 75 -8.305 5.400 -5.648 1.00 1.22 C ATOM 1046 CG ASP A 75 -8.633 6.835 -6.019 1.00 1.84 C ATOM 1047 OD1 ASP A 75 -7.938 7.754 -5.533 1.00 2.38 O ATOM 1048 OD2 ASP A 75 -9.609 7.057 -6.766 1.00 2.37 O ATOM 0 H ASP A 75 -5.795 5.999 -7.433 1.00 0.91 H new ATOM 0 HA ASP A 75 -7.014 3.777 -6.106 1.00 0.98 H new ATOM 0 HB2 ASP A 75 -9.215 4.803 -5.707 1.00 1.22 H new ATOM 0 HB3 ASP A 75 -7.971 5.371 -4.611 1.00 1.22 H new ATOM 1053 N TYR A 76 -6.789 4.257 -8.848 1.00 0.81 N ATOM 1054 CA TYR A 76 -7.098 4.043 -10.246 1.00 0.88 C ATOM 1055 C TYR A 76 -7.334 2.561 -10.506 1.00 0.93 C ATOM 1056 O TYR A 76 -8.505 2.169 -10.696 1.00 1.47 O ATOM 1057 CB TYR A 76 -5.962 4.571 -11.110 1.00 0.91 C ATOM 1058 CG TYR A 76 -5.659 6.033 -10.863 1.00 1.02 C ATOM 1059 CD1 TYR A 76 -6.497 7.025 -11.351 1.00 1.27 C ATOM 1060 CD2 TYR A 76 -4.542 6.420 -10.133 1.00 1.01 C ATOM 1061 CE1 TYR A 76 -6.234 8.358 -11.118 1.00 1.47 C ATOM 1062 CE2 TYR A 76 -4.271 7.751 -9.898 1.00 1.23 C ATOM 1063 CZ TYR A 76 -5.120 8.717 -10.391 1.00 1.45 C ATOM 1064 OH TYR A 76 -4.856 10.048 -10.153 1.00 1.70 O ATOM 0 H TYR A 76 -5.802 4.146 -8.616 1.00 0.81 H new ATOM 0 HA TYR A 76 -8.009 4.584 -10.503 1.00 0.88 H new ATOM 0 HB2 TYR A 76 -5.064 3.983 -10.919 1.00 0.91 H new ATOM 0 HB3 TYR A 76 -6.217 4.431 -12.160 1.00 0.91 H new ATOM 0 HD1 TYR A 76 -7.370 6.748 -11.923 1.00 1.27 H new ATOM 0 HD2 TYR A 76 -3.875 5.665 -9.743 1.00 1.01 H new ATOM 0 HE1 TYR A 76 -6.898 9.117 -11.504 1.00 1.47 H new ATOM 0 HE2 TYR A 76 -3.397 8.035 -9.330 1.00 1.23 H new ATOM 0 HH TYR A 76 -4.034 10.129 -9.625 1.00 1.70 H new TER 1074 TYR A 76