USER MOD reduce.3.24.130724 H: found=0, std=0, add=555, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 555 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 6 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 16 SER OG : rot -124:sc= -0.822 USER MOD Single : A 0 SER OG : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 163:sc= -0.0819 (180deg=-0.519) USER MOD Single : A 4 HIS : no HE2:sc= -0.658 K(o=-0.66,f=-6!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.0331 X(o=-0.033,f=0) USER MOD Single : A -1 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A -1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl -153:sc= -0.161 (180deg=-0.765) USER MOD Single : A 23 SER OG : rot 180:sc= -0.108 USER MOD Single : A 24 THR OG1 : rot 101:sc= 0.508 USER MOD Single : A 26 SER OG : rot 170:sc= 0 USER MOD Single : A 30 GLN :FLIP amide:sc= -0.0872 F(o=-1.4!,f=-0.087) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.0418 USER MOD Single : A 34 ASN : amide:sc= -0.0662 K(o=-0.066,f=-1.2) USER MOD Single : A 38 ASN : amide:sc= -0.0187 K(o=-0.019,f=-0.65) USER MOD Single : A 40 MET CE :methyl 159:sc= 0 (180deg=-0.233) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -153:sc= 1.26 (180deg=0.965) USER MOD Single : A 46 ASN : amide:sc= -0.273 X(o=-0.27,f=-0.074) USER MOD Single : A 50 HIS : no HD1:sc= -0.0101 X(o=-0.01,f=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.079 USER MOD Single : A 59 GLN :FLIP amide:sc= -0.126 F(o=-3.3!,f=-0.13) USER MOD Single : A 65 ASN : amide:sc= 0.902 K(o=0.9,f=-2.7!) USER MOD Single : A 67 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 HIS : no HD1:sc= -0.563 X(o=-0.56,f=-0.078) USER MOD Single : A 71 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 HIS : no HD1:sc= 0 X(o=0,f=-0.017) USER MOD Single : A 73 THR OG1 : rot -32:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A -1 -1.043 15.074 -10.102 1.00 0.00 N ATOM 2 CA GLN A -1 -0.929 13.605 -10.258 1.00 0.00 C ATOM 3 C GLN A -1 -2.145 12.903 -9.666 1.00 0.00 C ATOM 4 O GLN A -1 -2.916 12.282 -10.396 1.00 0.00 O ATOM 5 CB GLN A -1 0.339 13.084 -9.575 1.00 0.00 C ATOM 6 CG GLN A -1 0.536 11.582 -9.724 1.00 0.00 C ATOM 7 CD GLN A -1 1.663 11.050 -8.863 1.00 0.00 C ATOM 8 OE1 GLN A -1 1.451 10.656 -7.716 1.00 0.00 O ATOM 9 NE2 GLN A -1 2.867 11.027 -9.407 1.00 0.00 N ATOM 0 H1 GLN A -1 -0.204 15.533 -10.512 1.00 0.00 H new ATOM 0 H2 GLN A -1 -1.896 15.410 -10.593 1.00 0.00 H new ATOM 0 H3 GLN A -1 -1.109 15.312 -9.092 1.00 0.00 H new ATOM 0 HA GLN A -1 -0.876 13.389 -11.325 1.00 0.00 H new ATOM 0 HB2 GLN A -1 1.204 13.599 -9.992 1.00 0.00 H new ATOM 0 HB3 GLN A -1 0.300 13.334 -8.515 1.00 0.00 H new ATOM 0 HG2 GLN A -1 -0.390 11.071 -9.460 1.00 0.00 H new ATOM 0 HG3 GLN A -1 0.742 11.349 -10.769 1.00 0.00 H new ATOM 0 HE21 GLN A -1 3.002 11.362 -10.361 1.00 0.00 H new ATOM 0 HE22 GLN A -1 3.661 10.674 -8.873 1.00 0.00 H new ATOM 20 N SER A 0 -2.307 13.019 -8.345 1.00 0.00 N ATOM 21 CA SER A 0 -3.360 12.316 -7.610 1.00 0.00 C ATOM 22 C SER A 0 -3.102 10.810 -7.614 1.00 0.00 C ATOM 23 O SER A 0 -3.150 10.158 -8.660 1.00 0.00 O ATOM 24 CB SER A 0 -4.740 12.621 -8.198 1.00 0.00 C ATOM 25 OG SER A 0 -4.978 14.019 -8.240 1.00 0.00 O ATOM 0 H SER A 0 -1.712 13.602 -7.756 1.00 0.00 H new ATOM 0 HA SER A 0 -3.344 12.671 -6.580 1.00 0.00 H new ATOM 0 HB2 SER A 0 -4.810 12.206 -9.204 1.00 0.00 H new ATOM 0 HB3 SER A 0 -5.510 12.135 -7.598 1.00 0.00 H new ATOM 0 HG SER A 0 -5.865 14.189 -8.621 1.00 0.00 H new ATOM 31 N MET A 1 -2.812 10.258 -6.445 1.00 0.00 N ATOM 32 CA MET A 1 -2.523 8.836 -6.344 1.00 0.00 C ATOM 33 C MET A 1 -3.812 8.037 -6.261 1.00 0.00 C ATOM 34 O MET A 1 -4.797 8.481 -5.669 1.00 0.00 O ATOM 35 CB MET A 1 -1.658 8.531 -5.123 1.00 0.00 C ATOM 36 CG MET A 1 -0.402 9.383 -5.033 1.00 0.00 C ATOM 37 SD MET A 1 0.561 9.054 -3.543 1.00 0.00 S ATOM 38 CE MET A 1 1.035 7.348 -3.810 1.00 0.00 C ATOM 0 H MET A 1 -2.771 10.767 -5.562 1.00 0.00 H new ATOM 0 HA MET A 1 -1.974 8.548 -7.240 1.00 0.00 H new ATOM 0 HB2 MET A 1 -2.252 8.680 -4.222 1.00 0.00 H new ATOM 0 HB3 MET A 1 -1.372 7.479 -5.146 1.00 0.00 H new ATOM 0 HG2 MET A 1 0.219 9.200 -5.910 1.00 0.00 H new ATOM 0 HG3 MET A 1 -0.681 10.437 -5.055 1.00 0.00 H new ATOM 0 HE1 MET A 1 1.864 7.093 -3.150 1.00 0.00 H new ATOM 0 HE2 MET A 1 0.187 6.697 -3.596 1.00 0.00 H new ATOM 0 HE3 MET A 1 1.343 7.214 -4.847 1.00 0.00 H new ATOM 48 N ALA A 2 -3.801 6.870 -6.869 1.00 0.00 N ATOM 49 CA ALA A 2 -4.966 5.994 -6.865 1.00 0.00 C ATOM 50 C ALA A 2 -4.615 4.595 -6.366 1.00 0.00 C ATOM 51 O ALA A 2 -5.495 3.813 -6.023 1.00 0.00 O ATOM 52 CB ALA A 2 -5.567 5.921 -8.257 1.00 0.00 C ATOM 0 H ALA A 2 -2.997 6.500 -7.376 1.00 0.00 H new ATOM 0 HA ALA A 2 -5.700 6.415 -6.178 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -6.437 5.264 -8.244 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -5.870 6.918 -8.575 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -4.826 5.528 -8.953 1.00 0.00 H new ATOM 58 N LEU A 3 -3.325 4.291 -6.327 1.00 0.00 N ATOM 59 CA LEU A 3 -2.844 2.989 -5.887 1.00 0.00 C ATOM 60 C LEU A 3 -2.180 3.126 -4.532 1.00 0.00 C ATOM 61 O LEU A 3 -1.761 4.217 -4.145 1.00 0.00 O ATOM 62 CB LEU A 3 -1.859 2.383 -6.893 1.00 0.00 C ATOM 63 CG LEU A 3 -2.444 2.012 -8.252 1.00 0.00 C ATOM 64 CD1 LEU A 3 -2.532 3.238 -9.117 1.00 0.00 C ATOM 65 CD2 LEU A 3 -1.608 0.942 -8.931 1.00 0.00 C ATOM 0 H LEU A 3 -2.585 4.938 -6.599 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.699 2.317 -5.814 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.046 3.092 -7.050 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.421 1.488 -6.450 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.445 1.607 -8.101 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.950 2.970 -10.087 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.174 3.977 -8.637 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.536 3.658 -9.255 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.047 0.696 -9.898 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.593 1.311 -9.077 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.583 0.049 -8.306 1.00 0.00 H new ATOM 77 N HIS A 4 -2.091 2.028 -3.811 1.00 0.00 N ATOM 78 CA HIS A 4 -1.595 2.075 -2.449 1.00 0.00 C ATOM 79 C HIS A 4 -0.174 1.605 -2.407 1.00 0.00 C ATOM 80 O HIS A 4 0.131 0.491 -2.809 1.00 0.00 O ATOM 81 CB HIS A 4 -2.426 1.217 -1.513 1.00 0.00 C ATOM 82 CG HIS A 4 -3.792 1.753 -1.266 1.00 0.00 C ATOM 83 ND1 HIS A 4 -4.935 1.075 -1.602 1.00 0.00 N ATOM 84 CD2 HIS A 4 -4.192 2.905 -0.689 1.00 0.00 C ATOM 85 CE1 HIS A 4 -5.983 1.789 -1.249 1.00 0.00 C ATOM 86 NE2 HIS A 4 -5.562 2.907 -0.684 1.00 0.00 N ATOM 0 H HIS A 4 -2.353 1.099 -4.140 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.662 3.110 -2.115 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.509 0.214 -1.931 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.904 1.123 -0.561 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -4.968 0.161 -2.054 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -3.550 3.683 -0.302 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -7.015 1.508 -1.397 1.00 0.00 H new ATOM 95 N TYR A 5 0.673 2.451 -1.894 1.00 0.00 N ATOM 96 CA TYR A 5 2.088 2.171 -1.843 1.00 0.00 C ATOM 97 C TYR A 5 2.479 1.654 -0.470 1.00 0.00 C ATOM 98 O TYR A 5 2.423 2.388 0.517 1.00 0.00 O ATOM 99 CB TYR A 5 2.890 3.429 -2.160 1.00 0.00 C ATOM 100 CG TYR A 5 2.935 3.828 -3.621 1.00 0.00 C ATOM 101 CD1 TYR A 5 4.089 4.389 -4.142 1.00 0.00 C ATOM 102 CD2 TYR A 5 1.849 3.658 -4.472 1.00 0.00 C ATOM 103 CE1 TYR A 5 4.167 4.772 -5.462 1.00 0.00 C ATOM 104 CE2 TYR A 5 1.918 4.037 -5.801 1.00 0.00 C ATOM 105 CZ TYR A 5 3.080 4.595 -6.293 1.00 0.00 C ATOM 106 OH TYR A 5 3.152 4.983 -7.612 1.00 0.00 O ATOM 0 H TYR A 5 0.408 3.353 -1.499 1.00 0.00 H new ATOM 0 HA TYR A 5 2.310 1.407 -2.588 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.472 4.258 -1.589 1.00 0.00 H new ATOM 0 HB3 TYR A 5 3.912 3.284 -1.810 1.00 0.00 H new ATOM 0 HD1 TYR A 5 4.946 4.529 -3.499 1.00 0.00 H new ATOM 0 HD2 TYR A 5 0.937 3.223 -4.090 1.00 0.00 H new ATOM 0 HE1 TYR A 5 5.077 5.210 -5.846 1.00 0.00 H new ATOM 0 HE2 TYR A 5 1.066 3.897 -6.450 1.00 0.00 H new ATOM 0 HH TYR A 5 2.301 4.787 -8.057 1.00 0.00 H new ATOM 116 N TYR A 6 2.853 0.394 -0.406 1.00 0.00 N ATOM 117 CA TYR A 6 3.385 -0.180 0.812 1.00 0.00 C ATOM 118 C TYR A 6 4.782 -0.702 0.535 1.00 0.00 C ATOM 119 O TYR A 6 4.993 -1.449 -0.416 1.00 0.00 O ATOM 120 CB TYR A 6 2.469 -1.284 1.331 1.00 0.00 C ATOM 121 CG TYR A 6 1.093 -0.776 1.693 1.00 0.00 C ATOM 122 CD1 TYR A 6 -0.012 -1.083 0.906 1.00 0.00 C ATOM 123 CD2 TYR A 6 0.901 0.028 2.812 1.00 0.00 C ATOM 124 CE1 TYR A 6 -1.268 -0.605 1.224 1.00 0.00 C ATOM 125 CE2 TYR A 6 -0.355 0.504 3.136 1.00 0.00 C ATOM 126 CZ TYR A 6 -1.433 0.187 2.342 1.00 0.00 C ATOM 127 OH TYR A 6 -2.681 0.675 2.659 1.00 0.00 O ATOM 0 H TYR A 6 2.798 -0.257 -1.189 1.00 0.00 H new ATOM 0 HA TYR A 6 3.438 0.583 1.589 1.00 0.00 H new ATOM 0 HB2 TYR A 6 2.377 -2.061 0.572 1.00 0.00 H new ATOM 0 HB3 TYR A 6 2.924 -1.746 2.207 1.00 0.00 H new ATOM 0 HD1 TYR A 6 0.114 -1.705 0.032 1.00 0.00 H new ATOM 0 HD2 TYR A 6 1.745 0.283 3.436 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -2.116 -0.850 0.601 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -0.490 1.123 4.010 1.00 0.00 H new ATOM 0 HH TYR A 6 -2.624 1.213 3.476 1.00 0.00 H new ATOM 137 N CYS A 7 5.741 -0.286 1.339 1.00 0.00 N ATOM 138 CA CYS A 7 7.130 -0.500 0.998 1.00 0.00 C ATOM 139 C CYS A 7 7.596 -1.913 1.256 1.00 0.00 C ATOM 140 O CYS A 7 7.454 -2.446 2.359 1.00 0.00 O ATOM 141 CB CYS A 7 8.042 0.463 1.730 1.00 0.00 C ATOM 142 SG CYS A 7 9.705 0.507 1.025 1.00 0.00 S ATOM 0 H CYS A 7 5.585 0.197 2.224 1.00 0.00 H new ATOM 0 HA CYS A 7 7.190 -0.317 -0.075 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.610 1.463 1.698 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.103 0.175 2.780 1.00 0.00 H new ATOM 147 N ARG A 8 8.181 -2.500 0.229 1.00 0.00 N ATOM 148 CA ARG A 8 8.887 -3.741 0.380 1.00 0.00 C ATOM 149 C ARG A 8 10.222 -3.438 1.062 1.00 0.00 C ATOM 150 O ARG A 8 10.923 -2.508 0.653 1.00 0.00 O ATOM 151 CB ARG A 8 9.089 -4.430 -0.983 1.00 0.00 C ATOM 152 CG ARG A 8 10.164 -3.823 -1.873 1.00 0.00 C ATOM 153 CD ARG A 8 11.481 -4.576 -1.744 1.00 0.00 C ATOM 154 NE ARG A 8 12.515 -4.023 -2.612 1.00 0.00 N ATOM 155 CZ ARG A 8 13.531 -4.733 -3.109 1.00 0.00 C ATOM 156 NH1 ARG A 8 13.634 -6.030 -2.846 1.00 0.00 N ATOM 157 NH2 ARG A 8 14.442 -4.148 -3.879 1.00 0.00 N ATOM 0 H ARG A 8 8.176 -2.128 -0.721 1.00 0.00 H new ATOM 0 HA ARG A 8 8.310 -4.434 0.993 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.336 -5.477 -0.808 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.142 -4.412 -1.523 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.832 -3.842 -2.911 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.313 -2.777 -1.605 1.00 0.00 H new ATOM 0 HD2 ARG A 8 11.819 -4.539 -0.709 1.00 0.00 H new ATOM 0 HD3 ARG A 8 11.324 -5.626 -1.991 1.00 0.00 H new ATOM 0 HE ARG A 8 12.458 -3.034 -2.854 1.00 0.00 H new ATOM 0 HH11 ARG A 8 12.935 -6.489 -2.262 1.00 0.00 H new ATOM 0 HH12 ARG A 8 14.412 -6.568 -3.228 1.00 0.00 H new ATOM 0 HH21 ARG A 8 14.367 -3.153 -4.092 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.217 -4.693 -4.257 1.00 0.00 H new ATOM 171 N HIS A 9 10.475 -4.144 2.163 1.00 0.00 N ATOM 172 CA HIS A 9 11.770 -4.154 2.887 1.00 0.00 C ATOM 173 C HIS A 9 11.667 -3.439 4.234 1.00 0.00 C ATOM 174 O HIS A 9 12.352 -3.813 5.182 1.00 0.00 O ATOM 175 CB HIS A 9 12.936 -3.576 2.050 1.00 0.00 C ATOM 176 CG HIS A 9 14.268 -3.512 2.755 1.00 0.00 C ATOM 177 ND1 HIS A 9 15.225 -4.494 2.645 1.00 0.00 N ATOM 178 CD2 HIS A 9 14.807 -2.557 3.555 1.00 0.00 C ATOM 179 CE1 HIS A 9 16.292 -4.150 3.343 1.00 0.00 C ATOM 180 NE2 HIS A 9 16.066 -2.980 3.904 1.00 0.00 N ATOM 0 H HIS A 9 9.774 -4.745 2.597 1.00 0.00 H new ATOM 0 HA HIS A 9 12.001 -5.203 3.070 1.00 0.00 H new ATOM 0 HB2 HIS A 9 13.049 -4.180 1.150 1.00 0.00 H new ATOM 0 HB3 HIS A 9 12.666 -2.570 1.727 1.00 0.00 H new ATOM 0 HD2 HIS A 9 14.334 -1.636 3.860 1.00 0.00 H new ATOM 0 HE1 HIS A 9 17.198 -4.731 3.438 1.00 0.00 H new ATOM 0 HE2 HIS A 9 16.719 -2.471 4.500 1.00 0.00 H new ATOM 189 N CYS A 10 10.827 -2.419 4.332 1.00 0.00 N ATOM 190 CA CYS A 10 10.693 -1.709 5.602 1.00 0.00 C ATOM 191 C CYS A 10 9.230 -1.596 6.049 1.00 0.00 C ATOM 192 O CYS A 10 8.946 -1.202 7.183 1.00 0.00 O ATOM 193 CB CYS A 10 11.338 -0.325 5.514 1.00 0.00 C ATOM 194 SG CYS A 10 10.336 0.903 4.658 1.00 0.00 S ATOM 0 H CYS A 10 10.242 -2.069 3.573 1.00 0.00 H new ATOM 0 HA CYS A 10 11.217 -2.295 6.357 1.00 0.00 H new ATOM 0 HB2 CYS A 10 11.546 0.031 6.523 1.00 0.00 H new ATOM 0 HB3 CYS A 10 12.297 -0.415 5.004 1.00 0.00 H new ATOM 199 N GLY A 11 8.306 -1.942 5.153 1.00 0.00 N ATOM 200 CA GLY A 11 6.895 -1.981 5.500 1.00 0.00 C ATOM 201 C GLY A 11 6.287 -0.616 5.777 1.00 0.00 C ATOM 202 O GLY A 11 5.350 -0.505 6.563 1.00 0.00 O ATOM 0 H GLY A 11 8.513 -2.197 4.187 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.345 -2.454 4.687 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.765 -2.610 6.381 1.00 0.00 H new ATOM 206 N VAL A 12 6.812 0.425 5.143 1.00 0.00 N ATOM 207 CA VAL A 12 6.263 1.759 5.309 1.00 0.00 C ATOM 208 C VAL A 12 5.153 2.036 4.311 1.00 0.00 C ATOM 209 O VAL A 12 5.176 1.556 3.179 1.00 0.00 O ATOM 210 CB VAL A 12 7.341 2.864 5.194 1.00 0.00 C ATOM 211 CG1 VAL A 12 8.084 2.797 3.882 1.00 0.00 C ATOM 212 CG2 VAL A 12 6.720 4.220 5.304 1.00 0.00 C ATOM 0 H VAL A 12 7.613 0.369 4.513 1.00 0.00 H new ATOM 0 HA VAL A 12 5.853 1.786 6.319 1.00 0.00 H new ATOM 0 HB VAL A 12 8.042 2.696 6.011 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.830 3.591 3.845 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.579 1.830 3.793 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.381 2.922 3.059 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.494 4.983 5.221 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.992 4.353 4.504 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.220 4.314 6.268 1.00 0.00 H new ATOM 222 N LYS A 13 4.180 2.812 4.755 1.00 0.00 N ATOM 223 CA LYS A 13 3.103 3.268 3.895 1.00 0.00 C ATOM 224 C LYS A 13 3.582 4.470 3.090 1.00 0.00 C ATOM 225 O LYS A 13 3.714 5.572 3.625 1.00 0.00 O ATOM 226 CB LYS A 13 1.881 3.660 4.730 1.00 0.00 C ATOM 227 CG LYS A 13 1.370 2.566 5.650 1.00 0.00 C ATOM 228 CD LYS A 13 0.171 3.044 6.459 1.00 0.00 C ATOM 229 CE LYS A 13 -0.352 1.959 7.380 1.00 0.00 C ATOM 230 NZ LYS A 13 -1.478 2.441 8.223 1.00 0.00 N ATOM 0 H LYS A 13 4.114 3.142 5.718 1.00 0.00 H new ATOM 0 HA LYS A 13 2.818 2.460 3.221 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.132 4.534 5.331 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.077 3.956 4.057 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.090 1.693 5.061 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.166 2.253 6.325 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.454 3.916 7.048 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.622 3.360 5.782 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.682 1.107 6.786 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.456 1.606 8.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.806 1.669 8.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.157 3.238 8.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.260 2.754 7.612 1.00 0.00 H new ATOM 244 N VAL A 14 3.868 4.257 1.816 1.00 0.00 N ATOM 245 CA VAL A 14 4.354 5.330 0.958 1.00 0.00 C ATOM 246 C VAL A 14 3.205 5.948 0.174 1.00 0.00 C ATOM 247 O VAL A 14 3.374 6.958 -0.509 1.00 0.00 O ATOM 248 CB VAL A 14 5.440 4.861 -0.042 1.00 0.00 C ATOM 249 CG1 VAL A 14 6.731 5.623 0.183 1.00 0.00 C ATOM 250 CG2 VAL A 14 5.695 3.363 0.041 1.00 0.00 C ATOM 0 H VAL A 14 3.773 3.354 1.352 1.00 0.00 H new ATOM 0 HA VAL A 14 4.805 6.066 1.623 1.00 0.00 H new ATOM 0 HB VAL A 14 5.065 5.072 -1.043 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.484 5.282 -0.528 1.00 0.00 H new ATOM 0 HG12 VAL A 14 6.554 6.689 0.040 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.085 5.447 1.199 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.464 3.084 -0.679 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.029 3.106 1.046 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.775 2.824 -0.184 1.00 0.00 H new ATOM 260 N GLY A 15 2.040 5.330 0.273 1.00 0.00 N ATOM 261 CA GLY A 15 0.880 5.820 -0.435 1.00 0.00 C ATOM 262 C GLY A 15 -0.407 5.350 0.197 1.00 0.00 C ATOM 263 O GLY A 15 -1.083 4.468 -0.335 1.00 0.00 O ATOM 0 H GLY A 15 1.877 4.494 0.834 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.899 6.910 -0.452 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.919 5.484 -1.471 1.00 0.00 H new ATOM 267 N SER A 16 -0.732 5.926 1.339 1.00 0.00 N ATOM 268 CA SER A 16 -1.958 5.602 2.042 1.00 0.00 C ATOM 269 C SER A 16 -2.740 6.876 2.324 1.00 0.00 C ATOM 270 O SER A 16 -2.197 7.845 2.857 1.00 0.00 O ATOM 271 CB SER A 16 -1.649 4.871 3.347 1.00 0.00 C ATOM 272 OG SER A 16 -0.951 3.662 3.097 1.00 0.00 O ATOM 0 H SER A 16 -0.156 6.628 1.803 1.00 0.00 H new ATOM 0 HA SER A 16 -2.561 4.945 1.415 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.052 5.513 3.995 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.577 4.657 3.877 1.00 0.00 H new ATOM 0 HG SER A 16 -1.439 2.913 3.500 1.00 0.00 H new ATOM 278 N LEU A 17 -4.010 6.875 1.961 1.00 0.00 N ATOM 279 CA LEU A 17 -4.831 8.064 2.086 1.00 0.00 C ATOM 280 C LEU A 17 -5.937 7.845 3.103 1.00 0.00 C ATOM 281 O LEU A 17 -6.543 8.796 3.606 1.00 0.00 O ATOM 282 CB LEU A 17 -5.426 8.448 0.727 1.00 0.00 C ATOM 283 CG LEU A 17 -6.239 7.348 0.035 1.00 0.00 C ATOM 284 CD1 LEU A 17 -7.301 7.962 -0.853 1.00 0.00 C ATOM 285 CD2 LEU A 17 -5.338 6.441 -0.792 1.00 0.00 C ATOM 0 H LEU A 17 -4.495 6.064 1.577 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.200 8.882 2.434 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.066 9.320 0.862 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.614 8.748 0.065 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.719 6.747 0.808 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.871 7.170 -1.339 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.971 8.574 -0.249 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.826 8.584 -1.611 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.940 5.670 -1.272 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.829 7.031 -1.554 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.599 5.972 -0.142 1.00 0.00 H new ATOM 297 N GLU A 18 -6.194 6.586 3.396 1.00 0.00 N ATOM 298 CA GLU A 18 -7.233 6.217 4.335 1.00 0.00 C ATOM 299 C GLU A 18 -6.848 6.595 5.755 1.00 0.00 C ATOM 300 O GLU A 18 -5.672 6.543 6.124 1.00 0.00 O ATOM 301 CB GLU A 18 -7.545 4.726 4.249 1.00 0.00 C ATOM 302 CG GLU A 18 -8.069 4.300 2.889 1.00 0.00 C ATOM 303 CD GLU A 18 -6.985 3.774 1.977 1.00 0.00 C ATOM 304 OE1 GLU A 18 -6.039 4.525 1.656 1.00 0.00 O ATOM 305 OE2 GLU A 18 -7.085 2.603 1.562 1.00 0.00 O ATOM 0 H GLU A 18 -5.692 5.795 2.993 1.00 0.00 H new ATOM 0 HA GLU A 18 -8.131 6.772 4.065 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -6.642 4.159 4.477 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.282 4.471 5.011 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -8.829 3.530 3.023 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -8.557 5.149 2.412 1.00 0.00 H new ATOM 312 N SER A 19 -7.855 6.990 6.529 1.00 0.00 N ATOM 313 CA SER A 19 -7.686 7.513 7.886 1.00 0.00 C ATOM 314 C SER A 19 -6.993 8.883 7.885 1.00 0.00 C ATOM 315 O SER A 19 -7.421 9.800 8.584 1.00 0.00 O ATOM 316 CB SER A 19 -6.919 6.522 8.775 1.00 0.00 C ATOM 317 OG SER A 19 -7.595 5.274 8.859 1.00 0.00 O ATOM 0 H SER A 19 -8.829 6.956 6.228 1.00 0.00 H new ATOM 0 HA SER A 19 -8.684 7.644 8.303 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.917 6.369 8.373 1.00 0.00 H new ATOM 0 HB3 SER A 19 -6.801 6.942 9.774 1.00 0.00 H new ATOM 0 HG SER A 19 -7.084 4.663 9.429 1.00 0.00 H new ATOM 323 N SER A 20 -5.933 9.017 7.091 1.00 0.00 N ATOM 324 CA SER A 20 -5.171 10.257 7.023 1.00 0.00 C ATOM 325 C SER A 20 -6.018 11.390 6.443 1.00 0.00 C ATOM 326 O SER A 20 -5.972 12.522 6.926 1.00 0.00 O ATOM 327 CB SER A 20 -3.901 10.049 6.184 1.00 0.00 C ATOM 328 OG SER A 20 -3.075 11.200 6.197 1.00 0.00 O ATOM 0 H SER A 20 -5.583 8.276 6.483 1.00 0.00 H new ATOM 0 HA SER A 20 -4.883 10.540 8.035 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.344 9.196 6.571 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.177 9.810 5.157 1.00 0.00 H new ATOM 0 HG SER A 20 -2.275 11.035 5.656 1.00 0.00 H new ATOM 334 N MET A 21 -6.804 11.085 5.417 1.00 0.00 N ATOM 335 CA MET A 21 -7.617 12.106 4.768 1.00 0.00 C ATOM 336 C MET A 21 -8.947 11.540 4.277 1.00 0.00 C ATOM 337 O MET A 21 -10.003 12.062 4.631 1.00 0.00 O ATOM 338 CB MET A 21 -6.848 12.761 3.610 1.00 0.00 C ATOM 339 CG MET A 21 -6.196 11.774 2.655 1.00 0.00 C ATOM 340 SD MET A 21 -5.411 12.574 1.243 1.00 0.00 S ATOM 341 CE MET A 21 -6.835 13.312 0.446 1.00 0.00 C ATOM 0 H MET A 21 -6.895 10.150 5.020 1.00 0.00 H new ATOM 0 HA MET A 21 -7.838 12.870 5.514 1.00 0.00 H new ATOM 0 HB2 MET A 21 -7.533 13.395 3.047 1.00 0.00 H new ATOM 0 HB3 MET A 21 -6.078 13.412 4.023 1.00 0.00 H new ATOM 0 HG2 MET A 21 -5.450 11.192 3.196 1.00 0.00 H new ATOM 0 HG3 MET A 21 -6.949 11.073 2.296 1.00 0.00 H new ATOM 0 HE1 MET A 21 -6.641 13.417 -0.621 1.00 0.00 H new ATOM 0 HE2 MET A 21 -7.707 12.675 0.596 1.00 0.00 H new ATOM 0 HE3 MET A 21 -7.025 14.294 0.878 1.00 0.00 H new ATOM 351 N VAL A 22 -8.897 10.457 3.500 1.00 0.00 N ATOM 352 CA VAL A 22 -10.088 9.894 2.877 1.00 0.00 C ATOM 353 C VAL A 22 -10.914 10.987 2.192 1.00 0.00 C ATOM 354 O VAL A 22 -12.029 11.305 2.609 1.00 0.00 O ATOM 355 CB VAL A 22 -10.961 9.139 3.898 1.00 0.00 C ATOM 356 CG1 VAL A 22 -12.031 8.353 3.183 1.00 0.00 C ATOM 357 CG2 VAL A 22 -10.126 8.201 4.743 1.00 0.00 C ATOM 0 H VAL A 22 -8.037 9.952 3.288 1.00 0.00 H new ATOM 0 HA VAL A 22 -9.751 9.181 2.125 1.00 0.00 H new ATOM 0 HB VAL A 22 -11.424 9.877 4.553 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -12.642 7.823 3.913 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -12.660 9.033 2.609 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -11.565 7.634 2.509 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -10.769 7.682 5.454 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -9.634 7.472 4.099 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -9.373 8.773 5.285 1.00 0.00 H new ATOM 367 N SER A 23 -10.344 11.590 1.160 1.00 0.00 N ATOM 368 CA SER A 23 -11.026 12.643 0.420 1.00 0.00 C ATOM 369 C SER A 23 -10.515 12.703 -1.014 1.00 0.00 C ATOM 370 O SER A 23 -9.874 13.671 -1.423 1.00 0.00 O ATOM 371 CB SER A 23 -10.836 13.997 1.109 1.00 0.00 C ATOM 372 OG SER A 23 -11.300 13.957 2.451 1.00 0.00 O ATOM 0 H SER A 23 -9.410 11.369 0.815 1.00 0.00 H new ATOM 0 HA SER A 23 -12.091 12.412 0.401 1.00 0.00 H new ATOM 0 HB2 SER A 23 -9.781 14.272 1.094 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.374 14.768 0.558 1.00 0.00 H new ATOM 0 HG SER A 23 -11.166 14.833 2.870 1.00 0.00 H new ATOM 378 N THR A 24 -10.786 11.650 -1.761 1.00 0.00 N ATOM 379 CA THR A 24 -10.386 11.569 -3.155 1.00 0.00 C ATOM 380 C THR A 24 -11.591 11.247 -4.024 1.00 0.00 C ATOM 381 O THR A 24 -12.620 10.786 -3.523 1.00 0.00 O ATOM 382 CB THR A 24 -9.308 10.488 -3.358 1.00 0.00 C ATOM 383 OG1 THR A 24 -9.698 9.280 -2.690 1.00 0.00 O ATOM 384 CG2 THR A 24 -7.961 10.961 -2.832 1.00 0.00 C ATOM 0 H THR A 24 -11.287 10.829 -1.422 1.00 0.00 H new ATOM 0 HA THR A 24 -9.972 12.535 -3.444 1.00 0.00 H new ATOM 0 HB THR A 24 -9.210 10.295 -4.426 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.059 8.646 -3.344 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.216 10.181 -2.986 1.00 0.00 H new ATOM 0 HG22 THR A 24 -7.658 11.862 -3.365 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.042 11.179 -1.767 1.00 0.00 H new ATOM 392 N ASP A 25 -11.463 11.495 -5.318 1.00 0.00 N ATOM 393 CA ASP A 25 -12.532 11.196 -6.262 1.00 0.00 C ATOM 394 C ASP A 25 -12.316 9.813 -6.833 1.00 0.00 C ATOM 395 O ASP A 25 -13.223 9.206 -7.401 1.00 0.00 O ATOM 396 CB ASP A 25 -12.577 12.218 -7.399 1.00 0.00 C ATOM 397 CG ASP A 25 -12.986 13.596 -6.930 1.00 0.00 C ATOM 398 OD1 ASP A 25 -14.173 13.781 -6.591 1.00 0.00 O ATOM 399 OD2 ASP A 25 -12.125 14.503 -6.908 1.00 0.00 O ATOM 0 H ASP A 25 -10.629 11.903 -5.740 1.00 0.00 H new ATOM 0 HA ASP A 25 -13.483 11.243 -5.731 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -11.595 12.275 -7.869 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -13.276 11.876 -8.162 1.00 0.00 H new ATOM 404 N SER A 26 -11.095 9.337 -6.685 1.00 0.00 N ATOM 405 CA SER A 26 -10.731 8.006 -7.107 1.00 0.00 C ATOM 406 C SER A 26 -10.894 7.049 -5.934 1.00 0.00 C ATOM 407 O SER A 26 -10.761 7.462 -4.775 1.00 0.00 O ATOM 408 CB SER A 26 -9.288 8.012 -7.620 1.00 0.00 C ATOM 409 OG SER A 26 -8.940 6.770 -8.210 1.00 0.00 O ATOM 0 H SER A 26 -10.329 9.866 -6.268 1.00 0.00 H new ATOM 0 HA SER A 26 -11.380 7.674 -7.917 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.164 8.811 -8.351 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.609 8.227 -6.795 1.00 0.00 H new ATOM 0 HG SER A 26 -8.078 6.856 -8.668 1.00 0.00 H new ATOM 415 N LEU A 27 -11.176 5.782 -6.248 1.00 0.00 N ATOM 416 CA LEU A 27 -11.503 4.763 -5.258 1.00 0.00 C ATOM 417 C LEU A 27 -12.867 5.030 -4.627 1.00 0.00 C ATOM 418 O LEU A 27 -13.169 6.141 -4.192 1.00 0.00 O ATOM 419 CB LEU A 27 -10.423 4.659 -4.179 1.00 0.00 C ATOM 420 CG LEU A 27 -9.064 4.150 -4.653 1.00 0.00 C ATOM 421 CD1 LEU A 27 -8.062 4.152 -3.510 1.00 0.00 C ATOM 422 CD2 LEU A 27 -9.213 2.759 -5.225 1.00 0.00 C ATOM 0 H LEU A 27 -11.183 5.435 -7.207 1.00 0.00 H new ATOM 0 HA LEU A 27 -11.546 3.807 -5.779 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -10.286 5.643 -3.731 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -10.784 3.998 -3.391 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.689 4.816 -5.431 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -7.100 3.786 -3.869 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -7.945 5.167 -3.130 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -8.421 3.505 -2.710 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -8.241 2.398 -5.563 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -9.602 2.090 -4.458 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -9.903 2.784 -6.068 1.00 0.00 H new ATOM 434 N GLY A 28 -13.702 4.005 -4.615 1.00 0.00 N ATOM 435 CA GLY A 28 -15.017 4.126 -4.024 1.00 0.00 C ATOM 436 C GLY A 28 -15.000 3.799 -2.551 1.00 0.00 C ATOM 437 O GLY A 28 -15.954 4.091 -1.828 1.00 0.00 O ATOM 0 H GLY A 28 -13.492 3.087 -5.006 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -15.388 5.141 -4.167 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -15.709 3.458 -4.537 1.00 0.00 H new ATOM 441 N PHE A 29 -13.902 3.177 -2.118 1.00 0.00 N ATOM 442 CA PHE A 29 -13.698 2.789 -0.721 1.00 0.00 C ATOM 443 C PHE A 29 -14.765 1.802 -0.259 1.00 0.00 C ATOM 444 O PHE A 29 -14.962 1.628 0.941 1.00 0.00 O ATOM 445 CB PHE A 29 -13.688 4.016 0.196 1.00 0.00 C ATOM 446 CG PHE A 29 -12.645 5.036 -0.157 1.00 0.00 C ATOM 447 CD1 PHE A 29 -13.004 6.348 -0.406 1.00 0.00 C ATOM 448 CD2 PHE A 29 -11.309 4.685 -0.229 1.00 0.00 C ATOM 449 CE1 PHE A 29 -12.053 7.293 -0.720 1.00 0.00 C ATOM 450 CE2 PHE A 29 -10.349 5.627 -0.547 1.00 0.00 C ATOM 451 CZ PHE A 29 -10.722 6.935 -0.791 1.00 0.00 C ATOM 0 H PHE A 29 -13.125 2.927 -2.730 1.00 0.00 H new ATOM 0 HA PHE A 29 -12.726 2.300 -0.660 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -14.669 4.489 0.163 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -13.527 3.688 1.223 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -14.044 6.635 -0.354 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -11.013 3.665 -0.035 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -12.349 8.314 -0.911 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -9.309 5.341 -0.605 1.00 0.00 H new ATOM 0 HZ PHE A 29 -9.974 7.675 -1.036 1.00 0.00 H new ATOM 461 N GLN A 30 -15.436 1.186 -1.240 1.00 0.00 N ATOM 462 CA GLN A 30 -16.486 0.164 -1.072 1.00 0.00 C ATOM 463 C GLN A 30 -17.707 0.650 -0.279 1.00 0.00 C ATOM 464 O GLN A 30 -18.841 0.420 -0.695 1.00 0.00 O ATOM 465 CB GLN A 30 -15.937 -1.161 -0.508 1.00 0.00 C ATOM 466 CG GLN A 30 -15.473 -1.127 0.934 1.00 0.00 C ATOM 467 CD GLN A 30 -15.212 -2.508 1.509 1.00 0.00 C ATOM 468 OE1 GLN A 30 -15.971 -3.502 1.063 1.00 0.00 O flip ATOM 469 NE2 GLN A 30 -14.344 -2.679 2.367 1.00 0.00 N flip ATOM 0 H GLN A 30 -15.255 1.394 -2.222 1.00 0.00 H new ATOM 0 HA GLN A 30 -16.844 -0.033 -2.082 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -16.712 -1.922 -0.602 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -15.101 -1.479 -1.131 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -14.561 -0.534 1.002 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -16.227 -0.624 1.540 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -13.780 -1.891 2.686 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -14.190 -3.608 2.758 1.00 0.00 H new ATOM 478 N HIS A 31 -17.491 1.315 0.837 1.00 0.00 N ATOM 479 CA HIS A 31 -18.587 1.783 1.672 1.00 0.00 C ATOM 480 C HIS A 31 -18.218 3.101 2.349 1.00 0.00 C ATOM 481 O HIS A 31 -17.702 3.103 3.465 1.00 0.00 O ATOM 482 CB HIS A 31 -18.925 0.715 2.721 1.00 0.00 C ATOM 483 CG HIS A 31 -20.195 0.967 3.480 1.00 0.00 C ATOM 484 ND1 HIS A 31 -21.402 0.406 3.128 1.00 0.00 N ATOM 485 CD2 HIS A 31 -20.436 1.711 4.587 1.00 0.00 C ATOM 486 CE1 HIS A 31 -22.330 0.793 3.983 1.00 0.00 C ATOM 487 NE2 HIS A 31 -21.771 1.584 4.877 1.00 0.00 N ATOM 0 H HIS A 31 -16.563 1.546 1.191 1.00 0.00 H new ATOM 0 HA HIS A 31 -19.463 1.958 1.047 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -18.999 -0.253 2.225 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -18.100 0.647 3.430 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -19.713 2.294 5.138 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -23.372 0.509 3.955 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -22.253 2.030 5.658 1.00 0.00 H new ATOM 496 N LEU A 32 -18.461 4.221 1.674 1.00 0.00 N ATOM 497 CA LEU A 32 -18.175 5.514 2.249 1.00 0.00 C ATOM 498 C LEU A 32 -19.376 6.465 2.113 1.00 0.00 C ATOM 499 O LEU A 32 -20.159 6.603 3.054 1.00 0.00 O ATOM 500 CB LEU A 32 -16.919 6.110 1.617 1.00 0.00 C ATOM 501 CG LEU A 32 -16.541 7.476 2.165 1.00 0.00 C ATOM 502 CD1 LEU A 32 -16.204 7.386 3.644 1.00 0.00 C ATOM 503 CD2 LEU A 32 -15.376 8.076 1.401 1.00 0.00 C ATOM 0 H LEU A 32 -18.854 4.251 0.733 1.00 0.00 H new ATOM 0 HA LEU A 32 -17.990 5.380 3.315 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -16.086 5.424 1.772 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -17.069 6.190 0.540 1.00 0.00 H new ATOM 0 HG LEU A 32 -17.403 8.131 2.038 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -15.936 8.375 4.017 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -17.069 7.014 4.192 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -15.365 6.705 3.785 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -15.131 9.053 1.819 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -14.510 7.419 1.483 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -15.648 8.188 0.351 1.00 0.00 H new ATOM 515 N THR A 33 -19.532 7.127 0.961 1.00 0.00 N ATOM 516 CA THR A 33 -20.670 8.032 0.757 1.00 0.00 C ATOM 517 C THR A 33 -21.098 8.112 -0.723 1.00 0.00 C ATOM 518 O THR A 33 -21.806 7.234 -1.216 1.00 0.00 O ATOM 519 CB THR A 33 -20.361 9.448 1.297 1.00 0.00 C ATOM 520 OG1 THR A 33 -20.016 9.378 2.687 1.00 0.00 O ATOM 521 CG2 THR A 33 -21.546 10.386 1.119 1.00 0.00 C ATOM 0 H THR A 33 -18.896 7.056 0.167 1.00 0.00 H new ATOM 0 HA THR A 33 -21.504 7.612 1.320 1.00 0.00 H new ATOM 0 HB THR A 33 -19.522 9.844 0.725 1.00 0.00 H new ATOM 0 HG1 THR A 33 -19.820 10.278 3.021 1.00 0.00 H new ATOM 0 HG21 THR A 33 -21.292 11.371 1.510 1.00 0.00 H new ATOM 0 HG22 THR A 33 -21.790 10.468 0.060 1.00 0.00 H new ATOM 0 HG23 THR A 33 -22.406 9.992 1.660 1.00 0.00 H new ATOM 529 N ASN A 34 -20.649 9.144 -1.438 1.00 0.00 N ATOM 530 CA ASN A 34 -21.064 9.352 -2.825 1.00 0.00 C ATOM 531 C ASN A 34 -20.247 8.462 -3.731 1.00 0.00 C ATOM 532 O ASN A 34 -20.732 7.940 -4.733 1.00 0.00 O ATOM 533 CB ASN A 34 -20.884 10.813 -3.250 1.00 0.00 C ATOM 534 CG ASN A 34 -21.747 11.774 -2.457 1.00 0.00 C ATOM 535 OD1 ASN A 34 -22.832 11.423 -1.994 1.00 0.00 O ATOM 536 ND2 ASN A 34 -21.270 12.997 -2.300 1.00 0.00 N ATOM 0 H ASN A 34 -20.001 9.846 -1.081 1.00 0.00 H new ATOM 0 HA ASN A 34 -22.122 9.103 -2.905 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -19.837 11.093 -3.133 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -21.123 10.909 -4.309 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -21.806 13.691 -1.779 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -20.366 13.247 -2.700 1.00 0.00 H new ATOM 543 N GLU A 35 -19.002 8.278 -3.343 1.00 0.00 N ATOM 544 CA GLU A 35 -18.102 7.391 -4.049 1.00 0.00 C ATOM 545 C GLU A 35 -18.513 5.943 -3.829 1.00 0.00 C ATOM 546 O GLU A 35 -18.219 5.071 -4.641 1.00 0.00 O ATOM 547 CB GLU A 35 -16.668 7.630 -3.663 1.00 0.00 C ATOM 548 CG GLU A 35 -16.414 7.583 -2.199 1.00 0.00 C ATOM 549 CD GLU A 35 -16.872 8.831 -1.472 1.00 0.00 C ATOM 550 OE1 GLU A 35 -17.932 8.783 -0.817 1.00 0.00 O ATOM 551 OE2 GLU A 35 -16.192 9.870 -1.571 1.00 0.00 O ATOM 0 H GLU A 35 -18.587 8.737 -2.532 1.00 0.00 H new ATOM 0 HA GLU A 35 -18.176 7.607 -5.115 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -16.043 6.884 -4.153 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -16.359 8.604 -4.043 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -16.923 6.717 -1.776 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -15.347 7.441 -2.027 1.00 0.00 H new ATOM 558 N GLU A 36 -19.214 5.707 -2.723 1.00 0.00 N ATOM 559 CA GLU A 36 -19.801 4.404 -2.434 1.00 0.00 C ATOM 560 C GLU A 36 -20.767 4.026 -3.554 1.00 0.00 C ATOM 561 O GLU A 36 -20.790 2.886 -4.017 1.00 0.00 O ATOM 562 CB GLU A 36 -20.525 4.462 -1.081 1.00 0.00 C ATOM 563 CG GLU A 36 -20.920 3.111 -0.501 1.00 0.00 C ATOM 564 CD GLU A 36 -22.259 2.602 -0.994 1.00 0.00 C ATOM 565 OE1 GLU A 36 -23.293 3.215 -0.662 1.00 0.00 O ATOM 566 OE2 GLU A 36 -22.285 1.562 -1.681 1.00 0.00 O ATOM 0 H GLU A 36 -19.390 6.411 -2.006 1.00 0.00 H new ATOM 0 HA GLU A 36 -19.021 3.644 -2.378 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -19.883 4.974 -0.364 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -21.424 5.069 -1.193 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -20.150 2.380 -0.749 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -20.948 3.187 0.586 1.00 0.00 H new ATOM 573 N ARG A 37 -21.534 5.014 -4.010 1.00 0.00 N ATOM 574 CA ARG A 37 -22.458 4.827 -5.126 1.00 0.00 C ATOM 575 C ARG A 37 -21.693 4.497 -6.403 1.00 0.00 C ATOM 576 O ARG A 37 -22.165 3.739 -7.249 1.00 0.00 O ATOM 577 CB ARG A 37 -23.295 6.087 -5.348 1.00 0.00 C ATOM 578 CG ARG A 37 -23.997 6.583 -4.095 1.00 0.00 C ATOM 579 CD ARG A 37 -24.879 7.789 -4.382 1.00 0.00 C ATOM 580 NE ARG A 37 -24.136 8.904 -4.972 1.00 0.00 N ATOM 581 CZ ARG A 37 -24.618 10.141 -5.081 1.00 0.00 C ATOM 582 NH1 ARG A 37 -25.818 10.435 -4.596 1.00 0.00 N ATOM 583 NH2 ARG A 37 -23.896 11.083 -5.673 1.00 0.00 N ATOM 0 H ARG A 37 -21.533 5.957 -3.621 1.00 0.00 H new ATOM 0 HA ARG A 37 -23.120 3.997 -4.879 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -22.650 6.878 -5.730 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -24.041 5.886 -6.116 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -24.604 5.780 -3.676 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -23.254 6.847 -3.342 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -25.682 7.494 -5.058 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -25.348 8.120 -3.455 1.00 0.00 H new ATOM 0 HE ARG A 37 -23.194 8.723 -5.320 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -26.374 9.713 -4.138 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -26.184 11.383 -4.681 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -22.973 10.860 -6.044 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -24.264 12.031 -5.757 1.00 0.00 H new ATOM 597 N ASN A 38 -20.502 5.069 -6.534 1.00 0.00 N ATOM 598 CA ASN A 38 -19.661 4.826 -7.702 1.00 0.00 C ATOM 599 C ASN A 38 -18.973 3.472 -7.590 1.00 0.00 C ATOM 600 O ASN A 38 -18.530 2.901 -8.587 1.00 0.00 O ATOM 601 CB ASN A 38 -18.615 5.934 -7.862 1.00 0.00 C ATOM 602 CG ASN A 38 -19.236 7.306 -8.044 1.00 0.00 C ATOM 603 OD1 ASN A 38 -20.362 7.435 -8.526 1.00 0.00 O ATOM 604 ND2 ASN A 38 -18.504 8.340 -7.669 1.00 0.00 N ATOM 0 H ASN A 38 -20.096 5.704 -5.847 1.00 0.00 H new ATOM 0 HA ASN A 38 -20.301 4.825 -8.584 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -17.968 5.946 -6.985 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -17.983 5.709 -8.721 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -18.867 9.287 -7.775 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -17.576 8.191 -7.274 1.00 0.00 H new ATOM 611 N ASP A 39 -18.887 2.963 -6.366 1.00 0.00 N ATOM 612 CA ASP A 39 -18.303 1.650 -6.108 1.00 0.00 C ATOM 613 C ASP A 39 -19.312 0.561 -6.456 1.00 0.00 C ATOM 614 O ASP A 39 -18.960 -0.603 -6.626 1.00 0.00 O ATOM 615 CB ASP A 39 -17.884 1.536 -4.637 1.00 0.00 C ATOM 616 CG ASP A 39 -16.910 0.397 -4.380 1.00 0.00 C ATOM 617 OD1 ASP A 39 -15.685 0.649 -4.379 1.00 0.00 O ATOM 618 OD2 ASP A 39 -17.356 -0.747 -4.153 1.00 0.00 O ATOM 0 H ASP A 39 -19.217 3.444 -5.529 1.00 0.00 H new ATOM 0 HA ASP A 39 -17.417 1.525 -6.731 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -17.428 2.474 -4.322 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -18.773 1.392 -4.023 1.00 0.00 H new ATOM 623 N MET A 40 -20.577 0.960 -6.588 1.00 0.00 N ATOM 624 CA MET A 40 -21.650 0.031 -6.935 1.00 0.00 C ATOM 625 C MET A 40 -21.431 -0.549 -8.328 1.00 0.00 C ATOM 626 O MET A 40 -21.930 -1.627 -8.649 1.00 0.00 O ATOM 627 CB MET A 40 -23.012 0.726 -6.874 1.00 0.00 C ATOM 628 CG MET A 40 -23.424 1.172 -5.481 1.00 0.00 C ATOM 629 SD MET A 40 -25.019 2.018 -5.472 1.00 0.00 S ATOM 630 CE MET A 40 -25.194 2.379 -3.727 1.00 0.00 C ATOM 0 H MET A 40 -20.884 1.924 -6.459 1.00 0.00 H new ATOM 0 HA MET A 40 -21.636 -0.780 -6.207 1.00 0.00 H new ATOM 0 HB2 MET A 40 -22.993 1.596 -7.531 1.00 0.00 H new ATOM 0 HB3 MET A 40 -23.771 0.048 -7.265 1.00 0.00 H new ATOM 0 HG2 MET A 40 -23.473 0.304 -4.824 1.00 0.00 H new ATOM 0 HG3 MET A 40 -22.661 1.836 -5.075 1.00 0.00 H new ATOM 0 HE1 MET A 40 -25.904 3.196 -3.594 1.00 0.00 H new ATOM 0 HE2 MET A 40 -25.559 1.493 -3.207 1.00 0.00 H new ATOM 0 HE3 MET A 40 -24.227 2.668 -3.316 1.00 0.00 H new ATOM 640 N ILE A 41 -20.684 0.173 -9.150 1.00 0.00 N ATOM 641 CA ILE A 41 -20.318 -0.306 -10.473 1.00 0.00 C ATOM 642 C ILE A 41 -18.800 -0.407 -10.587 1.00 0.00 C ATOM 643 O ILE A 41 -18.085 0.521 -10.209 1.00 0.00 O ATOM 644 CB ILE A 41 -20.875 0.605 -11.592 1.00 0.00 C ATOM 645 CG1 ILE A 41 -20.435 0.082 -12.963 1.00 0.00 C ATOM 646 CG2 ILE A 41 -20.433 2.050 -11.390 1.00 0.00 C ATOM 647 CD1 ILE A 41 -20.962 0.896 -14.122 1.00 0.00 C ATOM 0 H ILE A 41 -20.318 1.097 -8.922 1.00 0.00 H new ATOM 0 HA ILE A 41 -20.762 -1.293 -10.602 1.00 0.00 H new ATOM 0 HB ILE A 41 -21.964 0.585 -11.547 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -19.346 0.070 -13.005 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -20.770 -0.949 -13.073 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -20.838 2.670 -12.190 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -20.800 2.412 -10.430 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -19.344 2.103 -11.406 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -20.609 0.466 -15.059 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -22.052 0.888 -14.107 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -20.606 1.923 -14.037 1.00 0.00 H new ATOM 659 N SER A 42 -18.322 -1.563 -11.052 1.00 0.00 N ATOM 660 CA SER A 42 -16.889 -1.829 -11.224 1.00 0.00 C ATOM 661 C SER A 42 -16.155 -2.001 -9.896 1.00 0.00 C ATOM 662 O SER A 42 -15.096 -2.628 -9.849 1.00 0.00 O ATOM 663 CB SER A 42 -16.210 -0.721 -12.021 1.00 0.00 C ATOM 664 OG SER A 42 -16.577 -0.764 -13.389 1.00 0.00 O ATOM 0 H SER A 42 -18.919 -2.345 -11.321 1.00 0.00 H new ATOM 0 HA SER A 42 -16.829 -2.769 -11.772 1.00 0.00 H new ATOM 0 HB2 SER A 42 -16.480 0.248 -11.601 1.00 0.00 H new ATOM 0 HB3 SER A 42 -15.128 -0.817 -11.931 1.00 0.00 H new ATOM 0 HG SER A 42 -16.126 -0.040 -13.872 1.00 0.00 H new ATOM 670 N TYR A 43 -16.738 -1.445 -8.832 1.00 0.00 N ATOM 671 CA TYR A 43 -16.150 -1.430 -7.496 1.00 0.00 C ATOM 672 C TYR A 43 -14.660 -1.116 -7.535 1.00 0.00 C ATOM 673 O TYR A 43 -14.269 0.019 -7.817 1.00 0.00 O ATOM 674 CB TYR A 43 -16.462 -2.720 -6.703 1.00 0.00 C ATOM 675 CG TYR A 43 -16.373 -4.037 -7.460 1.00 0.00 C ATOM 676 CD1 TYR A 43 -17.433 -4.475 -8.248 1.00 0.00 C ATOM 677 CD2 TYR A 43 -15.245 -4.848 -7.376 1.00 0.00 C ATOM 678 CE1 TYR A 43 -17.369 -5.673 -8.930 1.00 0.00 C ATOM 679 CE2 TYR A 43 -15.176 -6.047 -8.057 1.00 0.00 C ATOM 680 CZ TYR A 43 -16.238 -6.453 -8.834 1.00 0.00 C ATOM 681 OH TYR A 43 -16.173 -7.646 -9.516 1.00 0.00 O ATOM 0 H TYR A 43 -17.647 -0.985 -8.878 1.00 0.00 H new ATOM 0 HA TYR A 43 -16.626 -0.616 -6.950 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -15.778 -2.770 -5.856 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -17.469 -2.631 -6.295 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -18.322 -3.866 -8.327 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -14.410 -4.534 -6.768 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -18.202 -5.997 -9.536 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -14.293 -6.664 -7.981 1.00 0.00 H new ATOM 0 HH TYR A 43 -15.309 -8.075 -9.344 1.00 0.00 H new ATOM 691 N LYS A 44 -13.841 -2.107 -7.269 1.00 0.00 N ATOM 692 CA LYS A 44 -12.406 -1.957 -7.352 1.00 0.00 C ATOM 693 C LYS A 44 -11.953 -2.237 -8.777 1.00 0.00 C ATOM 694 O LYS A 44 -11.849 -3.391 -9.190 1.00 0.00 O ATOM 695 CB LYS A 44 -11.735 -2.915 -6.371 1.00 0.00 C ATOM 696 CG LYS A 44 -12.175 -2.702 -4.933 1.00 0.00 C ATOM 697 CD LYS A 44 -11.681 -3.815 -4.029 1.00 0.00 C ATOM 698 CE LYS A 44 -12.069 -3.583 -2.581 1.00 0.00 C ATOM 699 NZ LYS A 44 -11.431 -2.363 -2.024 1.00 0.00 N ATOM 0 H LYS A 44 -14.149 -3.038 -6.989 1.00 0.00 H new ATOM 0 HA LYS A 44 -12.122 -0.938 -7.089 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -11.958 -3.941 -6.664 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -10.654 -2.793 -6.435 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -11.796 -1.745 -4.574 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -13.263 -2.651 -4.888 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -12.092 -4.766 -4.367 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -10.596 -3.891 -4.106 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -13.153 -3.492 -2.506 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -11.779 -4.448 -1.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -11.325 -2.466 -0.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -10.495 -2.232 -2.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -12.026 -1.535 -2.230 1.00 0.00 H new ATOM 713 N GLU A 45 -11.699 -1.170 -9.527 1.00 0.00 N ATOM 714 CA GLU A 45 -11.363 -1.274 -10.944 1.00 0.00 C ATOM 715 C GLU A 45 -10.129 -2.144 -11.183 1.00 0.00 C ATOM 716 O GLU A 45 -10.018 -2.799 -12.216 1.00 0.00 O ATOM 717 CB GLU A 45 -11.156 0.121 -11.535 1.00 0.00 C ATOM 718 CG GLU A 45 -12.413 0.960 -11.541 1.00 0.00 C ATOM 719 CD GLU A 45 -12.180 2.374 -12.030 1.00 0.00 C ATOM 720 OE1 GLU A 45 -11.806 2.550 -13.207 1.00 0.00 O ATOM 721 OE2 GLU A 45 -12.393 3.321 -11.244 1.00 0.00 O ATOM 0 H GLU A 45 -11.720 -0.214 -9.173 1.00 0.00 H new ATOM 0 HA GLU A 45 -12.199 -1.760 -11.446 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -10.385 0.639 -10.965 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -10.787 0.024 -12.556 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -13.160 0.481 -12.175 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -12.825 0.994 -10.532 1.00 0.00 H new ATOM 728 N ASN A 46 -9.213 -2.162 -10.225 1.00 0.00 N ATOM 729 CA ASN A 46 -7.992 -2.955 -10.353 1.00 0.00 C ATOM 730 C ASN A 46 -8.070 -4.185 -9.448 1.00 0.00 C ATOM 731 O ASN A 46 -7.057 -4.791 -9.110 1.00 0.00 O ATOM 732 CB ASN A 46 -6.774 -2.100 -9.977 1.00 0.00 C ATOM 733 CG ASN A 46 -5.479 -2.531 -10.661 1.00 0.00 C ATOM 734 OD1 ASN A 46 -4.598 -1.707 -10.901 1.00 0.00 O ATOM 735 ND2 ASN A 46 -5.344 -3.810 -10.973 1.00 0.00 N ATOM 0 H ASN A 46 -9.289 -1.639 -9.352 1.00 0.00 H new ATOM 0 HA ASN A 46 -7.888 -3.285 -11.387 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.980 -1.061 -10.233 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.634 -2.141 -8.897 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -4.491 -4.137 -11.426 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -6.093 -4.469 -10.761 1.00 0.00 H new ATOM 742 N GLY A 47 -9.284 -4.536 -9.041 1.00 0.00 N ATOM 743 CA GLY A 47 -9.483 -5.618 -8.084 1.00 0.00 C ATOM 744 C GLY A 47 -9.209 -5.166 -6.662 1.00 0.00 C ATOM 745 O GLY A 47 -9.888 -5.589 -5.731 1.00 0.00 O ATOM 0 H GLY A 47 -10.144 -4.088 -9.358 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -10.506 -5.986 -8.158 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -8.826 -6.451 -8.334 1.00 0.00 H new ATOM 749 N ASP A 48 -8.202 -4.298 -6.539 1.00 0.00 N ATOM 750 CA ASP A 48 -7.851 -3.563 -5.319 1.00 0.00 C ATOM 751 C ASP A 48 -6.399 -3.153 -5.431 1.00 0.00 C ATOM 752 O ASP A 48 -5.518 -4.009 -5.531 1.00 0.00 O ATOM 753 CB ASP A 48 -8.035 -4.370 -4.032 1.00 0.00 C ATOM 754 CG ASP A 48 -7.910 -3.503 -2.793 1.00 0.00 C ATOM 755 OD1 ASP A 48 -6.928 -3.663 -2.039 1.00 0.00 O ATOM 756 OD2 ASP A 48 -8.795 -2.647 -2.568 1.00 0.00 O ATOM 0 H ASP A 48 -7.582 -4.078 -7.319 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.526 -2.711 -5.246 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.014 -4.849 -4.042 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -7.291 -5.166 -3.994 1.00 0.00 H new ATOM 761 N VAL A 49 -6.144 -1.858 -5.457 1.00 0.00 N ATOM 762 CA VAL A 49 -4.803 -1.370 -5.657 1.00 0.00 C ATOM 763 C VAL A 49 -3.945 -1.571 -4.403 1.00 0.00 C ATOM 764 O VAL A 49 -3.880 -0.721 -3.518 1.00 0.00 O ATOM 765 CB VAL A 49 -4.827 0.116 -6.074 1.00 0.00 C ATOM 766 CG1 VAL A 49 -5.430 0.265 -7.462 1.00 0.00 C ATOM 767 CG2 VAL A 49 -5.612 0.965 -5.073 1.00 0.00 C ATOM 0 H VAL A 49 -6.850 -1.131 -5.342 1.00 0.00 H new ATOM 0 HA VAL A 49 -4.350 -1.948 -6.462 1.00 0.00 H new ATOM 0 HB VAL A 49 -3.797 0.473 -6.088 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -5.441 1.318 -7.743 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -4.833 -0.296 -8.180 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -6.450 -0.120 -7.459 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -5.609 2.006 -5.397 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -6.639 0.605 -5.018 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -5.148 0.890 -4.090 1.00 0.00 H new ATOM 777 N HIS A 50 -3.265 -2.704 -4.353 1.00 0.00 N ATOM 778 CA HIS A 50 -2.373 -3.021 -3.251 1.00 0.00 C ATOM 779 C HIS A 50 -0.974 -3.200 -3.805 1.00 0.00 C ATOM 780 O HIS A 50 -0.610 -4.270 -4.283 1.00 0.00 O ATOM 781 CB HIS A 50 -2.828 -4.284 -2.516 1.00 0.00 C ATOM 782 CG HIS A 50 -2.152 -4.477 -1.192 1.00 0.00 C ATOM 783 ND1 HIS A 50 -2.785 -4.262 0.012 1.00 0.00 N ATOM 784 CD2 HIS A 50 -0.892 -4.867 -0.886 1.00 0.00 C ATOM 785 CE1 HIS A 50 -1.946 -4.509 0.999 1.00 0.00 C ATOM 786 NE2 HIS A 50 -0.788 -4.879 0.483 1.00 0.00 N ATOM 0 H HIS A 50 -3.315 -3.427 -5.071 1.00 0.00 H new ATOM 0 HA HIS A 50 -2.386 -2.206 -2.527 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -3.906 -4.238 -2.362 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -2.633 -5.152 -3.145 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -0.113 -5.122 -1.589 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -2.169 -4.423 2.052 1.00 0.00 H new ATOM 0 HE2 HIS A 50 0.046 -5.132 1.014 1.00 0.00 H new ATOM 795 N VAL A 51 -0.207 -2.141 -3.735 1.00 0.00 N ATOM 796 CA VAL A 51 1.051 -2.053 -4.442 1.00 0.00 C ATOM 797 C VAL A 51 2.236 -2.033 -3.480 1.00 0.00 C ATOM 798 O VAL A 51 2.327 -1.172 -2.605 1.00 0.00 O ATOM 799 CB VAL A 51 1.028 -0.779 -5.312 1.00 0.00 C ATOM 800 CG1 VAL A 51 2.397 -0.398 -5.820 1.00 0.00 C ATOM 801 CG2 VAL A 51 0.072 -0.960 -6.477 1.00 0.00 C ATOM 0 H VAL A 51 -0.436 -1.313 -3.186 1.00 0.00 H new ATOM 0 HA VAL A 51 1.174 -2.934 -5.071 1.00 0.00 H new ATOM 0 HB VAL A 51 0.684 0.036 -4.676 1.00 0.00 H new ATOM 0 HG11 VAL A 51 2.322 0.505 -6.426 1.00 0.00 H new ATOM 0 HG12 VAL A 51 3.060 -0.214 -4.975 1.00 0.00 H new ATOM 0 HG13 VAL A 51 2.799 -1.210 -6.426 1.00 0.00 H new ATOM 0 HG21 VAL A 51 0.063 -0.055 -7.085 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.397 -1.803 -7.087 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -0.932 -1.152 -6.098 1.00 0.00 H new ATOM 811 N LEU A 52 3.135 -2.997 -3.626 1.00 0.00 N ATOM 812 CA LEU A 52 4.348 -3.016 -2.825 1.00 0.00 C ATOM 813 C LEU A 52 5.477 -2.399 -3.627 1.00 0.00 C ATOM 814 O LEU A 52 5.831 -2.883 -4.704 1.00 0.00 O ATOM 815 CB LEU A 52 4.720 -4.434 -2.383 1.00 0.00 C ATOM 816 CG LEU A 52 3.565 -5.263 -1.816 1.00 0.00 C ATOM 817 CD1 LEU A 52 4.040 -6.667 -1.495 1.00 0.00 C ATOM 818 CD2 LEU A 52 2.982 -4.597 -0.577 1.00 0.00 C ATOM 0 H LEU A 52 3.047 -3.769 -4.286 1.00 0.00 H new ATOM 0 HA LEU A 52 4.173 -2.436 -1.919 1.00 0.00 H new ATOM 0 HB2 LEU A 52 5.142 -4.964 -3.236 1.00 0.00 H new ATOM 0 HB3 LEU A 52 5.504 -4.368 -1.629 1.00 0.00 H new ATOM 0 HG LEU A 52 2.778 -5.324 -2.568 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.211 -7.248 -1.092 1.00 0.00 H new ATOM 0 HD12 LEU A 52 4.409 -7.143 -2.403 1.00 0.00 H new ATOM 0 HD13 LEU A 52 4.842 -6.620 -0.758 1.00 0.00 H new ATOM 0 HD21 LEU A 52 2.162 -5.203 -0.190 1.00 0.00 H new ATOM 0 HD22 LEU A 52 3.756 -4.505 0.185 1.00 0.00 H new ATOM 0 HD23 LEU A 52 2.609 -3.606 -0.838 1.00 0.00 H new ATOM 830 N THR A 53 6.020 -1.324 -3.106 1.00 0.00 N ATOM 831 CA THR A 53 6.985 -0.523 -3.831 1.00 0.00 C ATOM 832 C THR A 53 8.169 -0.184 -2.929 1.00 0.00 C ATOM 833 O THR A 53 8.234 -0.642 -1.790 1.00 0.00 O ATOM 834 CB THR A 53 6.306 0.769 -4.350 1.00 0.00 C ATOM 835 OG1 THR A 53 7.206 1.550 -5.147 1.00 0.00 O ATOM 836 CG2 THR A 53 5.797 1.605 -3.190 1.00 0.00 C ATOM 0 H THR A 53 5.808 -0.978 -2.170 1.00 0.00 H new ATOM 0 HA THR A 53 7.356 -1.091 -4.684 1.00 0.00 H new ATOM 0 HB THR A 53 5.465 0.468 -4.975 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.748 2.358 -5.461 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.323 2.509 -3.573 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.070 1.029 -2.618 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.632 1.879 -2.545 1.00 0.00 H new ATOM 844 N ILE A 54 9.099 0.600 -3.443 1.00 0.00 N ATOM 845 CA ILE A 54 10.285 0.986 -2.700 1.00 0.00 C ATOM 846 C ILE A 54 10.206 2.447 -2.274 1.00 0.00 C ATOM 847 O ILE A 54 10.032 3.333 -3.111 1.00 0.00 O ATOM 848 CB ILE A 54 11.555 0.754 -3.551 1.00 0.00 C ATOM 849 CG1 ILE A 54 11.960 -0.709 -3.508 1.00 0.00 C ATOM 850 CG2 ILE A 54 12.699 1.613 -3.071 1.00 0.00 C ATOM 851 CD1 ILE A 54 12.895 -1.110 -4.627 1.00 0.00 C ATOM 0 H ILE A 54 9.054 0.987 -4.386 1.00 0.00 H new ATOM 0 HA ILE A 54 10.339 0.366 -1.805 1.00 0.00 H new ATOM 0 HB ILE A 54 11.322 1.034 -4.578 1.00 0.00 H new ATOM 0 HG12 ILE A 54 12.441 -0.917 -2.552 1.00 0.00 H new ATOM 0 HG13 ILE A 54 11.064 -1.327 -3.555 1.00 0.00 H new ATOM 0 HG21 ILE A 54 13.578 1.427 -3.689 1.00 0.00 H new ATOM 0 HG22 ILE A 54 12.420 2.664 -3.143 1.00 0.00 H new ATOM 0 HG23 ILE A 54 12.927 1.369 -2.033 1.00 0.00 H new ATOM 0 HD11 ILE A 54 13.142 -2.167 -4.533 1.00 0.00 H new ATOM 0 HD12 ILE A 54 12.410 -0.934 -5.587 1.00 0.00 H new ATOM 0 HD13 ILE A 54 13.808 -0.517 -4.568 1.00 0.00 H new ATOM 863 N CYS A 55 10.313 2.692 -0.973 1.00 0.00 N ATOM 864 CA CYS A 55 10.331 4.053 -0.466 1.00 0.00 C ATOM 865 C CYS A 55 11.691 4.684 -0.722 1.00 0.00 C ATOM 866 O CYS A 55 12.661 3.973 -1.010 1.00 0.00 O ATOM 867 CB CYS A 55 10.006 4.102 1.034 1.00 0.00 C ATOM 868 SG CYS A 55 11.361 3.591 2.125 1.00 0.00 S ATOM 0 H CYS A 55 10.388 1.969 -0.257 1.00 0.00 H new ATOM 0 HA CYS A 55 9.561 4.616 -0.994 1.00 0.00 H new ATOM 0 HB2 CYS A 55 9.713 5.119 1.294 1.00 0.00 H new ATOM 0 HB3 CYS A 55 9.144 3.463 1.225 1.00 0.00 H new ATOM 873 N GLU A 56 11.760 6.002 -0.615 1.00 0.00 N ATOM 874 CA GLU A 56 12.998 6.739 -0.829 1.00 0.00 C ATOM 875 C GLU A 56 14.152 6.120 -0.040 1.00 0.00 C ATOM 876 O GLU A 56 15.222 5.850 -0.590 1.00 0.00 O ATOM 877 CB GLU A 56 12.796 8.196 -0.414 1.00 0.00 C ATOM 878 CG GLU A 56 14.020 9.069 -0.599 1.00 0.00 C ATOM 879 CD GLU A 56 13.772 10.502 -0.185 1.00 0.00 C ATOM 880 OE1 GLU A 56 13.615 11.360 -1.077 1.00 0.00 O ATOM 881 OE2 GLU A 56 13.712 10.774 1.034 1.00 0.00 O ATOM 0 H GLU A 56 10.962 6.591 -0.378 1.00 0.00 H new ATOM 0 HA GLU A 56 13.255 6.691 -1.887 1.00 0.00 H new ATOM 0 HB2 GLU A 56 11.973 8.616 -0.992 1.00 0.00 H new ATOM 0 HB3 GLU A 56 12.497 8.226 0.634 1.00 0.00 H new ATOM 0 HG2 GLU A 56 14.845 8.662 -0.014 1.00 0.00 H new ATOM 0 HG3 GLU A 56 14.327 9.043 -1.645 1.00 0.00 H new ATOM 888 N ASP A 57 13.898 5.850 1.236 1.00 0.00 N ATOM 889 CA ASP A 57 14.918 5.324 2.140 1.00 0.00 C ATOM 890 C ASP A 57 15.458 3.972 1.671 1.00 0.00 C ATOM 891 O ASP A 57 16.666 3.728 1.719 1.00 0.00 O ATOM 892 CB ASP A 57 14.343 5.203 3.553 1.00 0.00 C ATOM 893 CG ASP A 57 15.300 4.539 4.524 1.00 0.00 C ATOM 894 OD1 ASP A 57 16.224 5.216 5.027 1.00 0.00 O ATOM 895 OD2 ASP A 57 15.129 3.331 4.794 1.00 0.00 O ATOM 0 H ASP A 57 12.986 5.988 1.672 1.00 0.00 H new ATOM 0 HA ASP A 57 15.754 6.023 2.142 1.00 0.00 H new ATOM 0 HB2 ASP A 57 14.089 6.196 3.923 1.00 0.00 H new ATOM 0 HB3 ASP A 57 13.416 4.630 3.515 1.00 0.00 H new ATOM 900 N CYS A 58 14.579 3.093 1.202 1.00 0.00 N ATOM 901 CA CYS A 58 15.019 1.787 0.719 1.00 0.00 C ATOM 902 C CYS A 58 15.734 1.915 -0.623 1.00 0.00 C ATOM 903 O CYS A 58 16.797 1.338 -0.806 1.00 0.00 O ATOM 904 CB CYS A 58 13.858 0.797 0.620 1.00 0.00 C ATOM 905 SG CYS A 58 13.198 0.288 2.224 1.00 0.00 S ATOM 0 H CYS A 58 13.574 3.255 1.146 1.00 0.00 H new ATOM 0 HA CYS A 58 15.725 1.393 1.450 1.00 0.00 H new ATOM 0 HB2 CYS A 58 13.057 1.248 0.034 1.00 0.00 H new ATOM 0 HB3 CYS A 58 14.192 -0.087 0.077 1.00 0.00 H new ATOM 910 N GLN A 59 15.151 2.679 -1.551 1.00 0.00 N ATOM 911 CA GLN A 59 15.797 2.978 -2.832 1.00 0.00 C ATOM 912 C GLN A 59 17.206 3.509 -2.611 1.00 0.00 C ATOM 913 O GLN A 59 18.120 3.220 -3.379 1.00 0.00 O ATOM 914 CB GLN A 59 14.972 4.011 -3.623 1.00 0.00 C ATOM 915 CG GLN A 59 15.485 4.275 -5.036 1.00 0.00 C ATOM 916 CD GLN A 59 16.202 5.608 -5.200 1.00 0.00 C ATOM 917 OE1 GLN A 59 16.846 6.084 -4.151 1.00 0.00 O flip ATOM 918 NE2 GLN A 59 16.176 6.205 -6.275 1.00 0.00 N flip ATOM 0 H GLN A 59 14.230 3.103 -1.438 1.00 0.00 H new ATOM 0 HA GLN A 59 15.854 2.053 -3.406 1.00 0.00 H new ATOM 0 HB2 GLN A 59 13.940 3.666 -3.682 1.00 0.00 H new ATOM 0 HB3 GLN A 59 14.963 4.951 -3.071 1.00 0.00 H new ATOM 0 HG2 GLN A 59 16.165 3.472 -5.320 1.00 0.00 H new ATOM 0 HG3 GLN A 59 14.644 4.240 -5.728 1.00 0.00 H new ATOM 0 HE21 GLN A 59 15.669 5.809 -7.066 1.00 0.00 H new ATOM 0 HE22 GLN A 59 16.662 7.096 -6.375 1.00 0.00 H new ATOM 927 N GLU A 60 17.372 4.287 -1.555 1.00 0.00 N ATOM 928 CA GLU A 60 18.649 4.882 -1.240 1.00 0.00 C ATOM 929 C GLU A 60 19.643 3.853 -0.718 1.00 0.00 C ATOM 930 O GLU A 60 20.802 3.842 -1.127 1.00 0.00 O ATOM 931 CB GLU A 60 18.453 5.983 -0.215 1.00 0.00 C ATOM 932 CG GLU A 60 18.541 7.377 -0.787 1.00 0.00 C ATOM 933 CD GLU A 60 19.933 7.726 -1.271 1.00 0.00 C ATOM 934 OE1 GLU A 60 20.765 8.146 -0.440 1.00 0.00 O ATOM 935 OE2 GLU A 60 20.202 7.596 -2.483 1.00 0.00 O ATOM 0 H GLU A 60 16.627 4.520 -0.898 1.00 0.00 H new ATOM 0 HA GLU A 60 19.063 5.298 -2.158 1.00 0.00 H new ATOM 0 HB2 GLU A 60 17.479 5.856 0.258 1.00 0.00 H new ATOM 0 HB3 GLU A 60 19.204 5.874 0.568 1.00 0.00 H new ATOM 0 HG2 GLU A 60 17.839 7.470 -1.616 1.00 0.00 H new ATOM 0 HG3 GLU A 60 18.234 8.096 -0.028 1.00 0.00 H new ATOM 942 N ALA A 61 19.189 2.988 0.179 1.00 0.00 N ATOM 943 CA ALA A 61 20.034 1.924 0.701 1.00 0.00 C ATOM 944 C ALA A 61 20.396 0.994 -0.435 1.00 0.00 C ATOM 945 O ALA A 61 21.490 0.432 -0.501 1.00 0.00 O ATOM 946 CB ALA A 61 19.312 1.167 1.801 1.00 0.00 C ATOM 0 H ALA A 61 18.243 3.002 0.559 1.00 0.00 H new ATOM 0 HA ALA A 61 20.942 2.349 1.129 1.00 0.00 H new ATOM 0 HB1 ALA A 61 19.957 0.375 2.181 1.00 0.00 H new ATOM 0 HB2 ALA A 61 19.063 1.852 2.611 1.00 0.00 H new ATOM 0 HB3 ALA A 61 18.397 0.730 1.402 1.00 0.00 H new ATOM 952 N LEU A 62 19.440 0.867 -1.329 1.00 0.00 N ATOM 953 CA LEU A 62 19.569 0.084 -2.525 1.00 0.00 C ATOM 954 C LEU A 62 20.645 0.639 -3.441 1.00 0.00 C ATOM 955 O LEU A 62 21.644 -0.017 -3.723 1.00 0.00 O ATOM 956 CB LEU A 62 18.226 0.121 -3.236 1.00 0.00 C ATOM 957 CG LEU A 62 17.542 -1.224 -3.361 1.00 0.00 C ATOM 958 CD1 LEU A 62 16.889 -1.632 -2.048 1.00 0.00 C ATOM 959 CD2 LEU A 62 16.533 -1.216 -4.496 1.00 0.00 C ATOM 0 H LEU A 62 18.531 1.319 -1.236 1.00 0.00 H new ATOM 0 HA LEU A 62 19.857 -0.935 -2.266 1.00 0.00 H new ATOM 0 HB2 LEU A 62 17.565 0.802 -2.700 1.00 0.00 H new ATOM 0 HB3 LEU A 62 18.369 0.535 -4.234 1.00 0.00 H new ATOM 0 HG LEU A 62 18.304 -1.967 -3.596 1.00 0.00 H new ATOM 0 HD11 LEU A 62 16.406 -2.602 -2.168 1.00 0.00 H new ATOM 0 HD12 LEU A 62 17.649 -1.699 -1.269 1.00 0.00 H new ATOM 0 HD13 LEU A 62 16.144 -0.888 -1.765 1.00 0.00 H new ATOM 0 HD21 LEU A 62 16.055 -2.193 -4.565 1.00 0.00 H new ATOM 0 HD22 LEU A 62 15.776 -0.455 -4.305 1.00 0.00 H new ATOM 0 HD23 LEU A 62 17.042 -0.994 -5.434 1.00 0.00 H new ATOM 971 N ASP A 63 20.432 1.858 -3.882 1.00 0.00 N ATOM 972 CA ASP A 63 21.362 2.539 -4.777 1.00 0.00 C ATOM 973 C ASP A 63 22.762 2.622 -4.172 1.00 0.00 C ATOM 974 O ASP A 63 23.763 2.560 -4.886 1.00 0.00 O ATOM 975 CB ASP A 63 20.836 3.939 -5.098 1.00 0.00 C ATOM 976 CG ASP A 63 21.812 4.767 -5.909 1.00 0.00 C ATOM 977 OD1 ASP A 63 21.916 4.551 -7.134 1.00 0.00 O ATOM 978 OD2 ASP A 63 22.470 5.656 -5.325 1.00 0.00 O ATOM 0 H ASP A 63 19.612 2.412 -3.635 1.00 0.00 H new ATOM 0 HA ASP A 63 21.436 1.960 -5.697 1.00 0.00 H new ATOM 0 HB2 ASP A 63 19.898 3.852 -5.647 1.00 0.00 H new ATOM 0 HB3 ASP A 63 20.613 4.460 -4.167 1.00 0.00 H new ATOM 983 N ARG A 64 22.824 2.753 -2.855 1.00 0.00 N ATOM 984 CA ARG A 64 24.096 2.847 -2.155 1.00 0.00 C ATOM 985 C ARG A 64 24.827 1.504 -2.183 1.00 0.00 C ATOM 986 O ARG A 64 26.026 1.451 -2.453 1.00 0.00 O ATOM 987 CB ARG A 64 23.862 3.307 -0.706 1.00 0.00 C ATOM 988 CG ARG A 64 25.093 3.883 -0.012 1.00 0.00 C ATOM 989 CD ARG A 64 26.084 2.804 0.395 1.00 0.00 C ATOM 990 NE ARG A 64 27.276 3.368 1.024 1.00 0.00 N ATOM 991 CZ ARG A 64 28.247 2.642 1.574 1.00 0.00 C ATOM 992 NH1 ARG A 64 28.175 1.316 1.581 1.00 0.00 N ATOM 993 NH2 ARG A 64 29.298 3.249 2.114 1.00 0.00 N ATOM 0 H ARG A 64 22.005 2.797 -2.248 1.00 0.00 H new ATOM 0 HA ARG A 64 24.722 3.582 -2.660 1.00 0.00 H new ATOM 0 HB2 ARG A 64 23.074 4.060 -0.701 1.00 0.00 H new ATOM 0 HB3 ARG A 64 23.497 2.460 -0.125 1.00 0.00 H new ATOM 0 HG2 ARG A 64 25.585 4.592 -0.678 1.00 0.00 H new ATOM 0 HG3 ARG A 64 24.782 4.440 0.872 1.00 0.00 H new ATOM 0 HD2 ARG A 64 25.603 2.111 1.085 1.00 0.00 H new ATOM 0 HD3 ARG A 64 26.375 2.228 -0.484 1.00 0.00 H new ATOM 0 HE ARG A 64 27.370 4.383 1.043 1.00 0.00 H new ATOM 0 HH11 ARG A 64 27.372 0.847 1.163 1.00 0.00 H new ATOM 0 HH12 ARG A 64 28.923 0.767 2.004 1.00 0.00 H new ATOM 0 HH21 ARG A 64 29.359 4.267 2.106 1.00 0.00 H new ATOM 0 HH22 ARG A 64 30.044 2.697 2.537 1.00 0.00 H new ATOM 1007 N ASN A 65 24.105 0.422 -1.922 1.00 0.00 N ATOM 1008 CA ASN A 65 24.730 -0.892 -1.800 1.00 0.00 C ATOM 1009 C ASN A 65 24.222 -1.844 -2.877 1.00 0.00 C ATOM 1010 O ASN A 65 23.067 -2.277 -2.840 1.00 0.00 O ATOM 1011 CB ASN A 65 24.460 -1.496 -0.420 1.00 0.00 C ATOM 1012 CG ASN A 65 24.832 -0.569 0.723 1.00 0.00 C ATOM 1013 OD1 ASN A 65 25.976 -0.551 1.182 1.00 0.00 O ATOM 1014 ND2 ASN A 65 23.865 0.203 1.199 1.00 0.00 N ATOM 0 H ASN A 65 23.093 0.426 -1.791 1.00 0.00 H new ATOM 0 HA ASN A 65 25.804 -0.755 -1.928 1.00 0.00 H new ATOM 0 HB2 ASN A 65 23.403 -1.751 -0.343 1.00 0.00 H new ATOM 0 HB3 ASN A 65 25.020 -2.426 -0.322 1.00 0.00 H new ATOM 0 HD21 ASN A 65 24.055 0.841 1.972 1.00 0.00 H new ATOM 0 HD22 ASN A 65 22.931 0.159 0.792 1.00 0.00 H new ATOM 1021 N PRO A 66 25.092 -2.217 -3.831 1.00 0.00 N ATOM 1022 CA PRO A 66 24.732 -3.092 -4.956 1.00 0.00 C ATOM 1023 C PRO A 66 24.531 -4.554 -4.544 1.00 0.00 C ATOM 1024 O PRO A 66 24.973 -5.475 -5.230 1.00 0.00 O ATOM 1025 CB PRO A 66 25.928 -2.965 -5.899 1.00 0.00 C ATOM 1026 CG PRO A 66 27.075 -2.629 -5.012 1.00 0.00 C ATOM 1027 CD PRO A 66 26.508 -1.808 -3.887 1.00 0.00 C ATOM 0 HA PRO A 66 23.780 -2.799 -5.399 1.00 0.00 H new ATOM 0 HB2 PRO A 66 26.105 -3.894 -6.441 1.00 0.00 H new ATOM 0 HB3 PRO A 66 25.763 -2.187 -6.645 1.00 0.00 H new ATOM 0 HG2 PRO A 66 27.552 -3.533 -4.633 1.00 0.00 H new ATOM 0 HG3 PRO A 66 27.837 -2.071 -5.556 1.00 0.00 H new ATOM 0 HD2 PRO A 66 27.020 -2.011 -2.946 1.00 0.00 H new ATOM 0 HD3 PRO A 66 26.608 -0.740 -4.081 1.00 0.00 H new ATOM 1035 N HIS A 67 23.873 -4.759 -3.412 1.00 0.00 N ATOM 1036 CA HIS A 67 23.526 -6.098 -2.958 1.00 0.00 C ATOM 1037 C HIS A 67 22.019 -6.285 -3.026 1.00 0.00 C ATOM 1038 O HIS A 67 21.533 -7.330 -3.446 1.00 0.00 O ATOM 1039 CB HIS A 67 24.028 -6.346 -1.535 1.00 0.00 C ATOM 1040 CG HIS A 67 25.517 -6.493 -1.436 1.00 0.00 C ATOM 1041 ND1 HIS A 67 26.132 -7.647 -1.004 1.00 0.00 N ATOM 1042 CD2 HIS A 67 26.513 -5.613 -1.695 1.00 0.00 C ATOM 1043 CE1 HIS A 67 27.440 -7.472 -1.001 1.00 0.00 C ATOM 1044 NE2 HIS A 67 27.698 -6.246 -1.415 1.00 0.00 N ATOM 0 H HIS A 67 23.568 -4.012 -2.789 1.00 0.00 H new ATOM 0 HA HIS A 67 24.011 -6.822 -3.613 1.00 0.00 H new ATOM 0 HB2 HIS A 67 23.711 -5.520 -0.899 1.00 0.00 H new ATOM 0 HB3 HIS A 67 23.556 -7.248 -1.145 1.00 0.00 H new ATOM 0 HD2 HIS A 67 26.397 -4.601 -2.055 1.00 0.00 H new ATOM 0 HE1 HIS A 67 28.175 -8.208 -0.709 1.00 0.00 H new ATOM 0 HE2 HIS A 67 28.627 -5.836 -1.511 1.00 0.00 H new ATOM 1053 N TYR A 68 21.285 -5.253 -2.622 1.00 0.00 N ATOM 1054 CA TYR A 68 19.834 -5.250 -2.761 1.00 0.00 C ATOM 1055 C TYR A 68 19.471 -4.580 -4.075 1.00 0.00 C ATOM 1056 O TYR A 68 18.322 -4.610 -4.512 1.00 0.00 O ATOM 1057 CB TYR A 68 19.162 -4.497 -1.605 1.00 0.00 C ATOM 1058 CG TYR A 68 20.085 -4.177 -0.454 1.00 0.00 C ATOM 1059 CD1 TYR A 68 20.431 -5.138 0.488 1.00 0.00 C ATOM 1060 CD2 TYR A 68 20.613 -2.905 -0.314 1.00 0.00 C ATOM 1061 CE1 TYR A 68 21.279 -4.831 1.535 1.00 0.00 C ATOM 1062 CE2 TYR A 68 21.456 -2.592 0.723 1.00 0.00 C ATOM 1063 CZ TYR A 68 21.789 -3.556 1.646 1.00 0.00 C ATOM 1064 OH TYR A 68 22.635 -3.245 2.684 1.00 0.00 O ATOM 0 H TYR A 68 21.671 -4.410 -2.197 1.00 0.00 H new ATOM 0 HA TYR A 68 19.481 -6.281 -2.743 1.00 0.00 H new ATOM 0 HB2 TYR A 68 18.742 -3.567 -1.988 1.00 0.00 H new ATOM 0 HB3 TYR A 68 18.329 -5.094 -1.233 1.00 0.00 H new ATOM 0 HD1 TYR A 68 20.032 -6.138 0.401 1.00 0.00 H new ATOM 0 HD2 TYR A 68 20.356 -2.143 -1.035 1.00 0.00 H new ATOM 0 HE1 TYR A 68 21.540 -5.586 2.262 1.00 0.00 H new ATOM 0 HE2 TYR A 68 21.856 -1.593 0.814 1.00 0.00 H new ATOM 0 HH TYR A 68 22.905 -2.305 2.616 1.00 0.00 H new ATOM 1074 N HIS A 69 20.474 -3.970 -4.695 1.00 0.00 N ATOM 1075 CA HIS A 69 20.280 -3.245 -5.935 1.00 0.00 C ATOM 1076 C HIS A 69 21.358 -3.608 -6.941 1.00 0.00 C ATOM 1077 O HIS A 69 22.398 -2.951 -7.019 1.00 0.00 O ATOM 1078 CB HIS A 69 20.313 -1.742 -5.687 1.00 0.00 C ATOM 1079 CG HIS A 69 19.883 -0.936 -6.871 1.00 0.00 C ATOM 1080 ND1 HIS A 69 20.723 -0.071 -7.539 1.00 0.00 N ATOM 1081 CD2 HIS A 69 18.693 -0.867 -7.506 1.00 0.00 C ATOM 1082 CE1 HIS A 69 20.066 0.493 -8.534 1.00 0.00 C ATOM 1083 NE2 HIS A 69 18.834 0.026 -8.535 1.00 0.00 N ATOM 0 H HIS A 69 21.435 -3.966 -4.353 1.00 0.00 H new ATOM 0 HA HIS A 69 19.305 -3.523 -6.336 1.00 0.00 H new ATOM 0 HB2 HIS A 69 19.666 -1.506 -4.842 1.00 0.00 H new ATOM 0 HB3 HIS A 69 21.325 -1.450 -5.406 1.00 0.00 H new ATOM 0 HD2 HIS A 69 17.797 -1.414 -7.250 1.00 0.00 H new ATOM 0 HE1 HIS A 69 20.469 1.214 -9.229 1.00 0.00 H new ATOM 0 HE2 HIS A 69 18.103 0.288 -9.196 1.00 0.00 H new ATOM 1092 N GLU A 70 21.115 -4.660 -7.691 1.00 0.00 N ATOM 1093 CA GLU A 70 22.022 -5.061 -8.747 1.00 0.00 C ATOM 1094 C GLU A 70 21.253 -5.663 -9.909 1.00 0.00 C ATOM 1095 O GLU A 70 20.051 -5.918 -9.804 1.00 0.00 O ATOM 1096 CB GLU A 70 23.090 -6.036 -8.226 1.00 0.00 C ATOM 1097 CG GLU A 70 22.577 -7.120 -7.281 1.00 0.00 C ATOM 1098 CD GLU A 70 21.597 -8.078 -7.927 1.00 0.00 C ATOM 1099 OE1 GLU A 70 20.499 -8.272 -7.364 1.00 0.00 O ATOM 1100 OE2 GLU A 70 21.914 -8.637 -8.994 1.00 0.00 O ATOM 0 H GLU A 70 20.294 -5.256 -7.590 1.00 0.00 H new ATOM 0 HA GLU A 70 22.539 -4.170 -9.104 1.00 0.00 H new ATOM 0 HB2 GLU A 70 23.567 -6.517 -9.080 1.00 0.00 H new ATOM 0 HB3 GLU A 70 23.861 -5.463 -7.711 1.00 0.00 H new ATOM 0 HG2 GLU A 70 23.426 -7.686 -6.897 1.00 0.00 H new ATOM 0 HG3 GLU A 70 22.097 -6.646 -6.425 1.00 0.00 H new ATOM 1107 N TYR A 71 21.936 -5.861 -11.018 1.00 0.00 N ATOM 1108 CA TYR A 71 21.326 -6.473 -12.179 1.00 0.00 C ATOM 1109 C TYR A 71 22.235 -7.553 -12.737 1.00 0.00 C ATOM 1110 O TYR A 71 23.453 -7.369 -12.819 1.00 0.00 O ATOM 1111 CB TYR A 71 20.987 -5.419 -13.245 1.00 0.00 C ATOM 1112 CG TYR A 71 22.126 -4.485 -13.605 1.00 0.00 C ATOM 1113 CD1 TYR A 71 22.379 -3.340 -12.857 1.00 0.00 C ATOM 1114 CD2 TYR A 71 22.937 -4.741 -14.700 1.00 0.00 C ATOM 1115 CE1 TYR A 71 23.410 -2.482 -13.189 1.00 0.00 C ATOM 1116 CE2 TYR A 71 23.969 -3.890 -15.038 1.00 0.00 C ATOM 1117 CZ TYR A 71 24.202 -2.761 -14.281 1.00 0.00 C ATOM 1118 OH TYR A 71 25.232 -1.908 -14.617 1.00 0.00 O ATOM 0 H TYR A 71 22.916 -5.606 -11.139 1.00 0.00 H new ATOM 0 HA TYR A 71 20.388 -6.939 -11.875 1.00 0.00 H new ATOM 0 HB2 TYR A 71 20.657 -5.931 -14.149 1.00 0.00 H new ATOM 0 HB3 TYR A 71 20.146 -4.823 -12.891 1.00 0.00 H new ATOM 0 HD1 TYR A 71 21.759 -3.118 -12.001 1.00 0.00 H new ATOM 0 HD2 TYR A 71 22.758 -5.622 -15.299 1.00 0.00 H new ATOM 0 HE1 TYR A 71 23.594 -1.598 -12.596 1.00 0.00 H new ATOM 0 HE2 TYR A 71 24.592 -4.107 -15.893 1.00 0.00 H new ATOM 0 HH TYR A 71 25.694 -2.250 -15.411 1.00 0.00 H new ATOM 1128 N HIS A 72 21.634 -8.684 -13.094 1.00 0.00 N ATOM 1129 CA HIS A 72 22.368 -9.842 -13.587 1.00 0.00 C ATOM 1130 C HIS A 72 23.310 -10.363 -12.504 1.00 0.00 C ATOM 1131 O HIS A 72 24.527 -10.189 -12.585 1.00 0.00 O ATOM 1132 CB HIS A 72 23.150 -9.493 -14.859 1.00 0.00 C ATOM 1133 CG HIS A 72 23.622 -10.691 -15.622 1.00 0.00 C ATOM 1134 ND1 HIS A 72 24.853 -11.279 -15.425 1.00 0.00 N ATOM 1135 CD2 HIS A 72 23.010 -11.420 -16.581 1.00 0.00 C ATOM 1136 CE1 HIS A 72 24.975 -12.316 -16.230 1.00 0.00 C ATOM 1137 NE2 HIS A 72 23.871 -12.424 -16.940 1.00 0.00 N ATOM 0 H HIS A 72 20.624 -8.822 -13.049 1.00 0.00 H new ATOM 0 HA HIS A 72 21.652 -10.625 -13.838 1.00 0.00 H new ATOM 0 HB2 HIS A 72 22.519 -8.885 -15.508 1.00 0.00 H new ATOM 0 HB3 HIS A 72 24.012 -8.882 -14.589 1.00 0.00 H new ATOM 0 HD2 HIS A 72 22.026 -11.244 -16.989 1.00 0.00 H new ATOM 0 HE1 HIS A 72 25.835 -12.967 -16.296 1.00 0.00 H new ATOM 0 HE2 HIS A 72 23.687 -13.139 -17.643 1.00 0.00 H new ATOM 1146 N THR A 73 22.728 -10.978 -11.481 1.00 0.00 N ATOM 1147 CA THR A 73 23.490 -11.532 -10.369 1.00 0.00 C ATOM 1148 C THR A 73 24.401 -12.661 -10.848 1.00 0.00 C ATOM 1149 O THR A 73 23.889 -13.772 -11.109 1.00 0.00 O ATOM 1150 CB THR A 73 22.550 -12.071 -9.273 1.00 0.00 C ATOM 1151 OG1 THR A 73 21.454 -11.167 -9.080 1.00 0.00 O ATOM 1152 CG2 THR A 73 23.298 -12.249 -7.960 1.00 0.00 C ATOM 1153 OXT THR A 73 25.619 -12.435 -10.975 1.00 0.00 O ATOM 0 H THR A 73 21.719 -11.106 -11.399 1.00 0.00 H new ATOM 0 HA THR A 73 24.098 -10.728 -9.955 1.00 0.00 H new ATOM 0 HB THR A 73 22.171 -13.041 -9.595 1.00 0.00 H new ATOM 0 HG1 THR A 73 21.755 -10.249 -9.243 1.00 0.00 H new ATOM 0 HG21 THR A 73 22.615 -12.630 -7.201 1.00 0.00 H new ATOM 0 HG22 THR A 73 24.116 -12.956 -8.100 1.00 0.00 H new ATOM 0 HG23 THR A 73 23.700 -11.289 -7.637 1.00 0.00 H new TER 1161 THR A 73 HETATM 1162 ZN ZN A 101 11.182 1.338 2.558 1.00 0.00 ZN