USER MOD reduce.3.24.130724 H: found=0, std=0, add=280, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 280 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 12 SER OG : rot 170:sc= 0.295 USER MOD Set 1.2: A 15 GLN : amide:sc= 0 X(o=0.3,f=0.3) USER MOD Single : A 5 GLN : amide:sc= -0.986 K(o=-0.99,f=-0.34) USER MOD Single : A 8 THR OG1 : rot -150:sc= -1.32 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.0176 X(o=-0.018,f=-0.018) USER MOD Single : A 19 TYR OH : rot 76:sc= 0.735 USER MOD Single : B 4 GLN : amide:sc= -1.72 K(o=-1.7,f=-0.62) USER MOD Single : B 5 HIS : no HD1:sc= -1.93 K(o=-1.9,f=-3.2!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.0991 K(o=-0.099,f=-1.4) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -2.691 -3.179 7.800 1.00 0.00 N ATOM 11 CA ILE A 2 -2.431 -1.737 7.472 1.00 0.00 C ATOM 12 C ILE A 2 -3.472 -1.231 6.477 1.00 0.00 C ATOM 13 O ILE A 2 -3.212 -1.023 5.307 1.00 0.00 O ATOM 14 CB ILE A 2 -0.980 -1.610 6.880 1.00 0.00 C ATOM 15 CG1 ILE A 2 0.028 -2.572 7.583 1.00 0.00 C ATOM 16 CG2 ILE A 2 -0.493 -0.164 7.162 1.00 0.00 C ATOM 17 CD1 ILE A 2 0.513 -3.645 6.583 1.00 0.00 C ATOM 0 HA ILE A 2 -2.506 -1.128 8.373 1.00 0.00 H new ATOM 0 HB ILE A 2 -1.019 -1.857 5.819 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.878 -2.007 7.965 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.448 -3.049 8.440 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.514 -0.035 6.765 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.166 0.547 6.682 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.485 0.014 8.237 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.216 -4.314 7.079 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -0.341 -4.219 6.223 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.006 -3.161 5.740 1.00 0.00 H new ATOM 29 N VAL A 3 -4.640 -1.046 7.031 1.00 0.00 N ATOM 30 CA VAL A 3 -5.807 -0.554 6.250 1.00 0.00 C ATOM 31 C VAL A 3 -6.138 0.907 6.569 1.00 0.00 C ATOM 32 O VAL A 3 -6.565 1.623 5.686 1.00 0.00 O ATOM 33 CB VAL A 3 -7.017 -1.487 6.567 1.00 0.00 C ATOM 34 CG1 VAL A 3 -7.478 -1.355 8.049 1.00 0.00 C ATOM 35 CG2 VAL A 3 -8.206 -1.184 5.628 1.00 0.00 C ATOM 0 H VAL A 3 -4.836 -1.220 8.017 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.572 -0.583 5.186 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.679 -2.510 6.403 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.322 -2.021 8.228 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.656 -1.625 8.711 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.779 -0.326 8.246 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -9.037 -1.847 5.868 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.518 -0.148 5.759 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.902 -1.343 4.593 1.00 0.00 H new ATOM 45 N GLU A 4 -5.939 1.351 7.787 1.00 0.00 N ATOM 46 CA GLU A 4 -6.277 2.778 8.094 1.00 0.00 C ATOM 47 C GLU A 4 -5.138 3.764 7.826 1.00 0.00 C ATOM 48 O GLU A 4 -5.084 4.847 8.380 1.00 0.00 O ATOM 49 CB GLU A 4 -6.717 2.836 9.571 1.00 0.00 C ATOM 50 CG GLU A 4 -5.484 2.583 10.460 1.00 0.00 C ATOM 51 CD GLU A 4 -5.898 1.922 11.779 1.00 0.00 C ATOM 52 OE1 GLU A 4 -6.273 0.763 11.690 1.00 0.00 O ATOM 53 OE2 GLU A 4 -5.816 2.607 12.787 1.00 0.00 O ATOM 0 H GLU A 4 -5.567 0.805 8.564 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.075 3.093 7.421 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.154 3.808 9.798 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.485 2.088 9.767 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.774 1.945 9.934 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.975 3.525 10.663 1.00 0.00 H new ATOM 60 N GLN A 5 -4.256 3.341 6.966 1.00 0.00 N ATOM 61 CA GLN A 5 -3.095 4.179 6.587 1.00 0.00 C ATOM 62 C GLN A 5 -3.433 4.702 5.178 1.00 0.00 C ATOM 63 O GLN A 5 -3.400 5.887 4.912 1.00 0.00 O ATOM 64 CB GLN A 5 -1.862 3.251 6.646 1.00 0.00 C ATOM 65 CG GLN A 5 -0.580 3.990 6.224 1.00 0.00 C ATOM 66 CD GLN A 5 -0.529 5.390 6.848 1.00 0.00 C ATOM 67 OE1 GLN A 5 -0.291 5.563 8.029 1.00 0.00 O ATOM 68 NE2 GLN A 5 -0.761 6.406 6.060 1.00 0.00 N ATOM 0 H GLN A 5 -4.295 2.433 6.503 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.883 5.034 7.229 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.744 2.865 7.658 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.020 2.392 5.993 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.294 3.417 6.533 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.541 4.069 5.138 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.959 6.250 5.072 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.744 7.355 6.433 1.00 0.00 H new ATOM 77 N CYS A 6 -3.754 3.763 4.328 1.00 0.00 N ATOM 78 CA CYS A 6 -4.120 4.055 2.912 1.00 0.00 C ATOM 79 C CYS A 6 -5.611 3.876 2.539 1.00 0.00 C ATOM 80 O CYS A 6 -5.924 4.090 1.385 1.00 0.00 O ATOM 81 CB CYS A 6 -3.279 3.164 2.013 1.00 0.00 C ATOM 82 SG CYS A 6 -1.487 3.132 2.260 1.00 0.00 S ATOM 0 H CYS A 6 -3.778 2.772 4.567 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.925 5.118 2.774 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.647 2.143 2.121 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.466 3.463 0.982 1.00 0.00 H new ATOM 87 N CYS A 7 -6.511 3.509 3.425 1.00 0.00 N ATOM 88 CA CYS A 7 -7.945 3.361 2.996 1.00 0.00 C ATOM 89 C CYS A 7 -8.780 4.331 3.824 1.00 0.00 C ATOM 90 O CYS A 7 -9.942 4.572 3.558 1.00 0.00 O ATOM 91 CB CYS A 7 -8.435 1.903 3.190 1.00 0.00 C ATOM 92 SG CYS A 7 -10.233 1.719 3.062 1.00 0.00 S ATOM 0 H CYS A 7 -6.322 3.309 4.407 1.00 0.00 H new ATOM 0 HA CYS A 7 -8.045 3.590 1.935 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.959 1.266 2.444 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.110 1.546 4.168 1.00 0.00 H new ATOM 97 N THR A 8 -8.124 4.863 4.821 1.00 0.00 N ATOM 98 CA THR A 8 -8.744 5.843 5.740 1.00 0.00 C ATOM 99 C THR A 8 -8.284 7.194 5.161 1.00 0.00 C ATOM 100 O THR A 8 -8.961 8.195 5.283 1.00 0.00 O ATOM 101 CB THR A 8 -8.216 5.616 7.174 1.00 0.00 C ATOM 102 OG1 THR A 8 -8.811 4.393 7.585 1.00 0.00 O ATOM 103 CG2 THR A 8 -8.801 6.633 8.157 1.00 0.00 C ATOM 0 H THR A 8 -7.151 4.646 5.037 1.00 0.00 H new ATOM 0 HA THR A 8 -9.829 5.773 5.810 1.00 0.00 H new ATOM 0 HB THR A 8 -7.127 5.663 7.171 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.938 4.401 8.557 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.407 6.442 9.155 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.526 7.641 7.845 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.887 6.541 8.172 1.00 0.00 H new ATOM 111 N SER A 9 -7.123 7.146 4.552 1.00 0.00 N ATOM 112 CA SER A 9 -6.480 8.329 3.902 1.00 0.00 C ATOM 113 C SER A 9 -5.971 7.871 2.521 1.00 0.00 C ATOM 114 O SER A 9 -6.439 6.882 1.984 1.00 0.00 O ATOM 115 CB SER A 9 -5.318 8.819 4.775 1.00 0.00 C ATOM 116 OG SER A 9 -5.940 9.113 6.013 1.00 0.00 O ATOM 0 H SER A 9 -6.571 6.292 4.477 1.00 0.00 H new ATOM 0 HA SER A 9 -7.185 9.153 3.786 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.547 8.056 4.884 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.837 9.699 4.348 1.00 0.00 H new ATOM 0 HG SER A 9 -5.268 9.437 6.648 1.00 0.00 H new ATOM 122 N ILE A 10 -5.024 8.604 1.992 1.00 0.00 N ATOM 123 CA ILE A 10 -4.447 8.270 0.653 1.00 0.00 C ATOM 124 C ILE A 10 -3.162 7.485 0.907 1.00 0.00 C ATOM 125 O ILE A 10 -2.984 6.393 0.404 1.00 0.00 O ATOM 126 CB ILE A 10 -4.116 9.572 -0.123 1.00 0.00 C ATOM 127 CG1 ILE A 10 -5.196 10.665 0.098 1.00 0.00 C ATOM 128 CG2 ILE A 10 -3.988 9.252 -1.629 1.00 0.00 C ATOM 129 CD1 ILE A 10 -6.592 10.243 -0.409 1.00 0.00 C ATOM 0 H ILE A 10 -4.621 9.429 2.436 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.154 7.690 0.060 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.172 9.963 0.257 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.257 10.899 1.161 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.891 11.578 -0.412 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.755 10.165 -2.177 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.190 8.525 -1.780 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.928 8.839 -1.994 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.304 11.048 -0.227 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.544 10.036 -1.478 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.915 9.346 0.120 1.00 0.00 H new ATOM 141 N CYS A 11 -2.321 8.106 1.697 1.00 0.00 N ATOM 142 CA CYS A 11 -0.975 7.564 2.116 1.00 0.00 C ATOM 143 C CYS A 11 -0.032 7.762 0.912 1.00 0.00 C ATOM 144 O CYS A 11 -0.457 8.267 -0.111 1.00 0.00 O ATOM 145 CB CYS A 11 -1.115 6.036 2.498 1.00 0.00 C ATOM 146 SG CYS A 11 -0.850 4.757 1.249 1.00 0.00 S ATOM 0 H CYS A 11 -2.522 9.023 2.095 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.580 8.078 2.992 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.417 5.842 3.312 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.119 5.894 2.898 1.00 0.00 H new ATOM 151 N SER A 12 1.212 7.376 1.039 1.00 0.00 N ATOM 152 CA SER A 12 2.167 7.544 -0.104 1.00 0.00 C ATOM 153 C SER A 12 2.585 6.162 -0.615 1.00 0.00 C ATOM 154 O SER A 12 2.043 5.162 -0.183 1.00 0.00 O ATOM 155 CB SER A 12 3.407 8.341 0.378 1.00 0.00 C ATOM 156 OG SER A 12 4.060 7.544 1.355 1.00 0.00 O ATOM 0 H SER A 12 1.608 6.954 1.879 1.00 0.00 H new ATOM 0 HA SER A 12 1.689 8.093 -0.915 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.076 8.554 -0.456 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.108 9.300 0.800 1.00 0.00 H new ATOM 0 HG SER A 12 4.932 7.937 1.568 1.00 0.00 H new ATOM 162 N LEU A 13 3.535 6.139 -1.518 1.00 0.00 N ATOM 163 CA LEU A 13 4.009 4.832 -2.072 1.00 0.00 C ATOM 164 C LEU A 13 5.318 4.433 -1.385 1.00 0.00 C ATOM 165 O LEU A 13 6.006 3.536 -1.828 1.00 0.00 O ATOM 166 CB LEU A 13 4.235 4.974 -3.581 1.00 0.00 C ATOM 167 CG LEU A 13 5.599 5.649 -3.959 1.00 0.00 C ATOM 168 CD1 LEU A 13 5.686 5.779 -5.483 1.00 0.00 C ATOM 169 CD2 LEU A 13 5.773 7.047 -3.314 1.00 0.00 C ATOM 0 H LEU A 13 4.001 6.965 -1.894 1.00 0.00 H new ATOM 0 HA LEU A 13 3.260 4.061 -1.891 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.190 3.986 -4.040 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.421 5.560 -4.007 1.00 0.00 H new ATOM 0 HG LEU A 13 6.398 5.015 -3.574 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.632 6.248 -5.755 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.628 4.790 -5.936 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.860 6.392 -5.844 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.734 7.467 -3.610 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.971 7.705 -3.649 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.736 6.954 -2.229 1.00 0.00 H new ATOM 181 N TYR A 14 5.597 5.133 -0.318 1.00 0.00 N ATOM 182 CA TYR A 14 6.823 4.918 0.515 1.00 0.00 C ATOM 183 C TYR A 14 6.295 4.260 1.780 1.00 0.00 C ATOM 184 O TYR A 14 6.779 3.244 2.236 1.00 0.00 O ATOM 185 CB TYR A 14 7.470 6.262 0.843 1.00 0.00 C ATOM 186 CG TYR A 14 8.850 5.991 1.467 1.00 0.00 C ATOM 187 CD1 TYR A 14 9.933 5.778 0.638 1.00 0.00 C ATOM 188 CD2 TYR A 14 9.040 5.943 2.834 1.00 0.00 C ATOM 189 CE1 TYR A 14 11.189 5.525 1.161 1.00 0.00 C ATOM 190 CE2 TYR A 14 10.293 5.691 3.359 1.00 0.00 C ATOM 191 CZ TYR A 14 11.374 5.480 2.529 1.00 0.00 C ATOM 192 OH TYR A 14 12.622 5.231 3.065 1.00 0.00 O ATOM 0 H TYR A 14 4.996 5.882 0.028 1.00 0.00 H new ATOM 0 HA TYR A 14 7.581 4.315 0.014 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.572 6.865 -0.059 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.844 6.827 1.534 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.798 5.809 -0.433 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.203 6.104 3.498 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.026 5.362 0.498 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.427 5.659 4.430 1.00 0.00 H new ATOM 0 HH TYR A 14 12.565 5.237 4.043 1.00 0.00 H new ATOM 202 N GLN A 15 5.288 4.897 2.308 1.00 0.00 N ATOM 203 CA GLN A 15 4.626 4.397 3.546 1.00 0.00 C ATOM 204 C GLN A 15 4.052 3.004 3.251 1.00 0.00 C ATOM 205 O GLN A 15 3.896 2.192 4.141 1.00 0.00 O ATOM 206 CB GLN A 15 3.538 5.412 3.917 1.00 0.00 C ATOM 207 CG GLN A 15 4.284 6.681 4.384 1.00 0.00 C ATOM 208 CD GLN A 15 3.307 7.801 4.754 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.523 7.683 5.675 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.322 8.910 4.065 1.00 0.00 N ATOM 0 H GLN A 15 4.889 5.756 1.929 1.00 0.00 H new ATOM 0 HA GLN A 15 5.314 4.300 4.386 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.897 5.628 3.062 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.895 5.024 4.707 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.908 6.442 5.245 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.951 7.025 3.593 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.976 9.020 3.290 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.680 9.666 4.302 1.00 0.00 H new ATOM 219 N LEU A 16 3.770 2.794 1.988 1.00 0.00 N ATOM 220 CA LEU A 16 3.208 1.502 1.517 1.00 0.00 C ATOM 221 C LEU A 16 4.381 0.521 1.344 1.00 0.00 C ATOM 222 O LEU A 16 4.182 -0.673 1.451 1.00 0.00 O ATOM 223 CB LEU A 16 2.429 1.780 0.186 1.00 0.00 C ATOM 224 CG LEU A 16 1.025 1.085 0.189 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.241 1.488 -1.071 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.130 -0.450 0.214 1.00 0.00 C ATOM 0 H LEU A 16 3.912 3.485 1.251 1.00 0.00 H new ATOM 0 HA LEU A 16 2.506 1.055 2.221 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.304 2.855 0.053 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.013 1.420 -0.661 1.00 0.00 H new ATOM 0 HG LEU A 16 0.514 1.413 1.094 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.734 1.002 -1.064 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.107 2.570 -1.086 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.794 1.179 -1.958 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.130 -0.883 0.215 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.672 -0.792 -0.667 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.662 -0.764 1.112 1.00 0.00 H new ATOM 238 N GLU A 17 5.565 1.031 1.086 1.00 0.00 N ATOM 239 CA GLU A 17 6.761 0.123 0.923 1.00 0.00 C ATOM 240 C GLU A 17 6.941 -0.614 2.250 1.00 0.00 C ATOM 241 O GLU A 17 7.110 -1.813 2.271 1.00 0.00 O ATOM 242 CB GLU A 17 8.091 0.882 0.660 1.00 0.00 C ATOM 243 CG GLU A 17 8.076 1.480 -0.737 1.00 0.00 C ATOM 244 CD GLU A 17 9.413 2.169 -1.083 1.00 0.00 C ATOM 245 OE1 GLU A 17 10.441 1.519 -0.956 1.00 0.00 O ATOM 246 OE2 GLU A 17 9.323 3.328 -1.461 1.00 0.00 O ATOM 0 H GLU A 17 5.759 2.027 0.981 1.00 0.00 H new ATOM 0 HA GLU A 17 6.568 -0.522 0.066 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.223 1.670 1.401 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.936 0.201 0.765 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.873 0.695 -1.466 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.264 2.204 -0.813 1.00 0.00 H new ATOM 253 N ASN A 18 6.903 0.146 3.317 1.00 0.00 N ATOM 254 CA ASN A 18 7.052 -0.392 4.715 1.00 0.00 C ATOM 255 C ASN A 18 6.263 -1.708 4.983 1.00 0.00 C ATOM 256 O ASN A 18 6.565 -2.427 5.918 1.00 0.00 O ATOM 257 CB ASN A 18 6.607 0.734 5.683 1.00 0.00 C ATOM 258 CG ASN A 18 6.699 0.313 7.163 1.00 0.00 C ATOM 259 OD1 ASN A 18 7.719 -0.158 7.625 1.00 0.00 O ATOM 260 ND2 ASN A 18 5.662 0.472 7.939 1.00 0.00 N ATOM 0 H ASN A 18 6.770 1.157 3.278 1.00 0.00 H new ATOM 0 HA ASN A 18 8.094 -0.671 4.869 1.00 0.00 H new ATOM 0 HB2 ASN A 18 7.228 1.615 5.520 1.00 0.00 H new ATOM 0 HB3 ASN A 18 5.581 1.021 5.454 1.00 0.00 H new ATOM 0 HD21 ASN A 18 5.714 0.202 8.921 1.00 0.00 H new ATOM 0 HD22 ASN A 18 4.800 0.866 7.563 1.00 0.00 H new ATOM 267 N TYR A 19 5.280 -1.981 4.157 1.00 0.00 N ATOM 268 CA TYR A 19 4.435 -3.212 4.295 1.00 0.00 C ATOM 269 C TYR A 19 5.296 -4.483 4.105 1.00 0.00 C ATOM 270 O TYR A 19 4.982 -5.524 4.652 1.00 0.00 O ATOM 271 CB TYR A 19 3.290 -3.147 3.243 1.00 0.00 C ATOM 272 CG TYR A 19 2.230 -2.052 3.556 1.00 0.00 C ATOM 273 CD1 TYR A 19 2.550 -0.767 3.974 1.00 0.00 C ATOM 274 CD2 TYR A 19 0.887 -2.356 3.407 1.00 0.00 C ATOM 275 CE1 TYR A 19 1.556 0.162 4.228 1.00 0.00 C ATOM 276 CE2 TYR A 19 -0.094 -1.436 3.658 1.00 0.00 C ATOM 277 CZ TYR A 19 0.227 -0.166 4.070 1.00 0.00 C ATOM 278 OH TYR A 19 -0.777 0.751 4.309 1.00 0.00 O ATOM 0 H TYR A 19 5.021 -1.385 3.371 1.00 0.00 H new ATOM 0 HA TYR A 19 4.004 -3.258 5.295 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.720 -2.957 2.259 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.796 -4.117 3.193 1.00 0.00 H new ATOM 0 HD1 TYR A 19 3.586 -0.489 4.102 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.606 -3.347 3.084 1.00 0.00 H new ATOM 0 HE1 TYR A 19 1.825 1.156 4.554 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.131 -1.711 3.531 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.824 1.386 3.564 1.00 0.00 H new ATOM 288 N CYS A 20 6.344 -4.366 3.321 1.00 0.00 N ATOM 289 CA CYS A 20 7.274 -5.504 3.058 1.00 0.00 C ATOM 290 C CYS A 20 8.621 -5.011 3.618 1.00 0.00 C ATOM 291 O CYS A 20 8.739 -3.884 4.060 1.00 0.00 O ATOM 292 CB CYS A 20 7.435 -5.760 1.565 1.00 0.00 C ATOM 293 SG CYS A 20 8.238 -4.497 0.545 1.00 0.00 S ATOM 0 H CYS A 20 6.596 -3.502 2.841 1.00 0.00 H new ATOM 0 HA CYS A 20 6.912 -6.430 3.504 1.00 0.00 H new ATOM 0 HB2 CYS A 20 7.998 -6.686 1.448 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.442 -5.936 1.151 1.00 0.00 H new ATOM 365 N GLN B 4 -6.674 8.721 -3.923 1.00 0.00 N ATOM 366 CA GLN B 4 -7.904 8.036 -3.447 1.00 0.00 C ATOM 367 C GLN B 4 -7.502 7.034 -2.371 1.00 0.00 C ATOM 368 O GLN B 4 -6.336 6.852 -2.080 1.00 0.00 O ATOM 369 CB GLN B 4 -8.591 7.351 -4.677 1.00 0.00 C ATOM 370 CG GLN B 4 -9.951 6.688 -4.323 1.00 0.00 C ATOM 371 CD GLN B 4 -10.977 7.666 -3.708 1.00 0.00 C ATOM 372 OE1 GLN B 4 -11.952 7.249 -3.115 1.00 0.00 O ATOM 373 NE2 GLN B 4 -10.824 8.957 -3.816 1.00 0.00 N ATOM 0 HA GLN B 4 -8.620 8.731 -3.009 1.00 0.00 H new ATOM 0 HB2 GLN B 4 -8.748 8.094 -5.459 1.00 0.00 H new ATOM 0 HB3 GLN B 4 -7.920 6.595 -5.086 1.00 0.00 H new ATOM 0 HG2 GLN B 4 -10.377 6.249 -5.225 1.00 0.00 H new ATOM 0 HG3 GLN B 4 -9.776 5.871 -3.623 1.00 0.00 H new ATOM 0 HE21 GLN B 4 -10.015 9.335 -4.309 1.00 0.00 H new ATOM 0 HE22 GLN B 4 -11.514 9.588 -3.408 1.00 0.00 H new ATOM 382 N HIS B 5 -8.492 6.395 -1.819 1.00 0.00 N ATOM 383 CA HIS B 5 -8.255 5.391 -0.748 1.00 0.00 C ATOM 384 C HIS B 5 -8.376 3.956 -1.301 1.00 0.00 C ATOM 385 O HIS B 5 -8.959 3.706 -2.338 1.00 0.00 O ATOM 386 CB HIS B 5 -9.297 5.647 0.359 1.00 0.00 C ATOM 387 CG HIS B 5 -9.390 7.146 0.695 1.00 0.00 C ATOM 388 ND1 HIS B 5 -8.981 7.719 1.782 1.00 0.00 N ATOM 389 CD2 HIS B 5 -9.911 8.192 -0.056 1.00 0.00 C ATOM 390 CE1 HIS B 5 -9.220 8.992 1.728 1.00 0.00 C ATOM 391 NE2 HIS B 5 -9.796 9.329 0.600 1.00 0.00 N ATOM 0 H HIS B 5 -9.472 6.528 -2.069 1.00 0.00 H new ATOM 0 HA HIS B 5 -7.245 5.489 -0.349 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -10.272 5.282 0.036 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -9.027 5.086 1.254 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -10.348 8.088 -1.038 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -8.975 9.689 2.516 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -10.088 10.259 0.299 1.00 0.00 H new ATOM 399 N LEU B 6 -7.802 3.064 -0.543 1.00 0.00 N ATOM 400 CA LEU B 6 -7.774 1.606 -0.850 1.00 0.00 C ATOM 401 C LEU B 6 -8.788 0.882 0.067 1.00 0.00 C ATOM 402 O LEU B 6 -9.854 1.393 0.340 1.00 0.00 O ATOM 403 CB LEU B 6 -6.287 1.133 -0.636 1.00 0.00 C ATOM 404 CG LEU B 6 -5.298 1.818 -1.638 1.00 0.00 C ATOM 405 CD1 LEU B 6 -3.861 1.613 -1.133 1.00 0.00 C ATOM 406 CD2 LEU B 6 -5.358 1.095 -2.992 1.00 0.00 C ATOM 0 H LEU B 6 -7.325 3.303 0.326 1.00 0.00 H new ATOM 0 HA LEU B 6 -8.070 1.376 -1.874 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -5.980 1.357 0.385 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -6.231 0.051 -0.755 1.00 0.00 H new ATOM 0 HG LEU B 6 -5.565 2.871 -1.726 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -3.162 2.086 -1.823 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -3.755 2.061 -0.145 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -3.645 0.546 -1.072 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -4.670 1.572 -3.690 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -5.075 0.051 -2.860 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -6.372 1.149 -3.389 1.00 0.00 H new ATOM 418 N CYS B 7 -8.350 -0.279 0.468 1.00 0.00 N ATOM 419 CA CYS B 7 -8.960 -1.334 1.345 1.00 0.00 C ATOM 420 C CYS B 7 -8.961 -2.639 0.546 1.00 0.00 C ATOM 421 O CYS B 7 -8.834 -2.622 -0.663 1.00 0.00 O ATOM 422 CB CYS B 7 -10.432 -1.021 1.765 1.00 0.00 C ATOM 423 SG CYS B 7 -10.614 -0.234 3.385 1.00 0.00 S ATOM 0 H CYS B 7 -7.426 -0.584 0.162 1.00 0.00 H new ATOM 0 HA CYS B 7 -8.373 -1.389 2.262 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -10.879 -0.373 1.011 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -11.000 -1.951 1.764 1.00 0.00 H new ATOM 428 N GLY B 8 -9.101 -3.720 1.274 1.00 0.00 N ATOM 429 CA GLY B 8 -9.132 -5.122 0.729 1.00 0.00 C ATOM 430 C GLY B 8 -9.108 -5.288 -0.797 1.00 0.00 C ATOM 431 O GLY B 8 -9.991 -4.805 -1.482 1.00 0.00 O ATOM 0 H GLY B 8 -9.201 -3.686 2.288 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -8.279 -5.662 1.140 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -10.030 -5.610 1.107 1.00 0.00 H new ATOM 435 N SER B 9 -8.073 -5.965 -1.240 1.00 0.00 N ATOM 436 CA SER B 9 -7.810 -6.275 -2.683 1.00 0.00 C ATOM 437 C SER B 9 -7.165 -5.123 -3.398 1.00 0.00 C ATOM 438 O SER B 9 -6.185 -5.299 -4.099 1.00 0.00 O ATOM 439 CB SER B 9 -9.137 -6.656 -3.439 1.00 0.00 C ATOM 440 OG SER B 9 -8.759 -6.941 -4.781 1.00 0.00 O ATOM 0 H SER B 9 -7.357 -6.337 -0.616 1.00 0.00 H new ATOM 0 HA SER B 9 -7.127 -7.124 -2.690 1.00 0.00 H new ATOM 0 HB2 SER B 9 -9.614 -7.520 -2.977 1.00 0.00 H new ATOM 0 HB3 SER B 9 -9.855 -5.837 -3.402 1.00 0.00 H new ATOM 0 HG SER B 9 -9.553 -7.187 -5.299 1.00 0.00 H new ATOM 446 N HIS B 10 -7.732 -3.971 -3.197 1.00 0.00 N ATOM 447 CA HIS B 10 -7.157 -2.780 -3.869 1.00 0.00 C ATOM 448 C HIS B 10 -5.881 -2.439 -3.136 1.00 0.00 C ATOM 449 O HIS B 10 -4.914 -2.017 -3.734 1.00 0.00 O ATOM 450 CB HIS B 10 -8.044 -1.611 -3.771 1.00 0.00 C ATOM 451 CG HIS B 10 -9.379 -1.938 -4.446 1.00 0.00 C ATOM 452 ND1 HIS B 10 -10.295 -2.706 -3.952 1.00 0.00 N ATOM 453 CD2 HIS B 10 -9.896 -1.528 -5.662 1.00 0.00 C ATOM 454 CE1 HIS B 10 -11.294 -2.779 -4.769 1.00 0.00 C ATOM 455 NE2 HIS B 10 -11.087 -2.061 -5.847 1.00 0.00 N ATOM 0 H HIS B 10 -8.550 -3.804 -2.611 1.00 0.00 H new ATOM 0 HA HIS B 10 -7.004 -3.009 -4.924 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -8.206 -1.348 -2.726 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -7.582 -0.747 -4.249 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -9.397 -0.869 -6.357 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -12.187 -3.358 -4.587 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -11.708 -1.942 -6.648 1.00 0.00 H new ATOM 463 N LEU B 11 -5.940 -2.623 -1.843 1.00 0.00 N ATOM 464 CA LEU B 11 -4.767 -2.354 -0.964 1.00 0.00 C ATOM 465 C LEU B 11 -3.620 -3.140 -1.512 1.00 0.00 C ATOM 466 O LEU B 11 -2.569 -2.604 -1.768 1.00 0.00 O ATOM 467 CB LEU B 11 -5.001 -2.849 0.450 1.00 0.00 C ATOM 468 CG LEU B 11 -5.361 -1.754 1.398 1.00 0.00 C ATOM 469 CD1 LEU B 11 -5.684 -2.431 2.749 1.00 0.00 C ATOM 470 CD2 LEU B 11 -4.141 -0.809 1.572 1.00 0.00 C ATOM 0 H LEU B 11 -6.769 -2.955 -1.351 1.00 0.00 H new ATOM 0 HA LEU B 11 -4.586 -1.279 -0.939 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -5.798 -3.592 0.442 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -4.102 -3.351 0.807 1.00 0.00 H new ATOM 0 HG LEU B 11 -6.207 -1.171 1.035 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -5.955 -1.671 3.481 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -6.516 -3.123 2.619 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -4.809 -2.978 3.100 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.398 -0.007 2.264 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.297 -1.374 1.968 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.870 -0.382 0.606 1.00 0.00 H new ATOM 482 N VAL B 12 -3.949 -4.396 -1.659 1.00 0.00 N ATOM 483 CA VAL B 12 -3.035 -5.442 -2.171 1.00 0.00 C ATOM 484 C VAL B 12 -2.720 -5.221 -3.667 1.00 0.00 C ATOM 485 O VAL B 12 -1.908 -5.932 -4.221 1.00 0.00 O ATOM 486 CB VAL B 12 -3.728 -6.807 -1.936 1.00 0.00 C ATOM 487 CG1 VAL B 12 -2.838 -7.993 -2.367 1.00 0.00 C ATOM 488 CG2 VAL B 12 -4.043 -6.972 -0.438 1.00 0.00 C ATOM 0 H VAL B 12 -4.876 -4.752 -1.427 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.079 -5.407 -1.648 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.637 -6.814 -2.538 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.365 -8.929 -2.184 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.608 -7.908 -3.429 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -1.912 -7.980 -1.793 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.531 -7.933 -0.272 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.117 -6.932 0.135 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.705 -6.169 -0.115 1.00 0.00 H new ATOM 498 N GLU B 13 -3.347 -4.245 -4.285 1.00 0.00 N ATOM 499 CA GLU B 13 -3.098 -3.969 -5.723 1.00 0.00 C ATOM 500 C GLU B 13 -2.206 -2.743 -5.669 1.00 0.00 C ATOM 501 O GLU B 13 -1.557 -2.413 -6.641 1.00 0.00 O ATOM 502 CB GLU B 13 -4.461 -3.703 -6.423 1.00 0.00 C ATOM 503 CG GLU B 13 -4.279 -3.293 -7.924 1.00 0.00 C ATOM 504 CD GLU B 13 -3.782 -1.839 -8.127 1.00 0.00 C ATOM 505 OE1 GLU B 13 -3.997 -1.021 -7.244 1.00 0.00 O ATOM 506 OE2 GLU B 13 -3.208 -1.629 -9.184 1.00 0.00 O ATOM 0 H GLU B 13 -4.026 -3.626 -3.842 1.00 0.00 H new ATOM 0 HA GLU B 13 -2.633 -4.777 -6.287 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -5.080 -4.598 -6.364 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -4.993 -2.913 -5.893 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -3.571 -3.976 -8.393 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -5.231 -3.416 -8.441 1.00 0.00 H new ATOM 513 N ALA B 14 -2.192 -2.110 -4.515 1.00 0.00 N ATOM 514 CA ALA B 14 -1.361 -0.904 -4.335 1.00 0.00 C ATOM 515 C ALA B 14 -0.150 -1.366 -3.524 1.00 0.00 C ATOM 516 O ALA B 14 0.843 -0.678 -3.394 1.00 0.00 O ATOM 517 CB ALA B 14 -2.174 0.161 -3.582 1.00 0.00 C ATOM 0 H ALA B 14 -2.729 -2.390 -3.694 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.046 -0.456 -5.278 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -1.565 1.055 -3.446 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -3.065 0.413 -4.157 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -2.470 -0.228 -2.608 1.00 0.00 H new ATOM 523 N LEU B 15 -0.306 -2.560 -3.013 1.00 0.00 N ATOM 524 CA LEU B 15 0.724 -3.235 -2.193 1.00 0.00 C ATOM 525 C LEU B 15 1.561 -3.933 -3.245 1.00 0.00 C ATOM 526 O LEU B 15 2.757 -3.806 -3.302 1.00 0.00 O ATOM 527 CB LEU B 15 0.041 -4.259 -1.316 1.00 0.00 C ATOM 528 CG LEU B 15 0.515 -4.256 0.091 1.00 0.00 C ATOM 529 CD1 LEU B 15 -0.075 -5.400 0.925 1.00 0.00 C ATOM 530 CD2 LEU B 15 2.041 -4.171 0.253 1.00 0.00 C ATOM 0 H LEU B 15 -1.152 -3.115 -3.143 1.00 0.00 H new ATOM 0 HA LEU B 15 1.301 -2.574 -1.546 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.033 -4.075 -1.328 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.199 -5.250 -1.741 1.00 0.00 H new ATOM 0 HG LEU B 15 0.125 -3.321 0.494 1.00 0.00 H new ATOM 0 HD11 LEU B 15 0.309 -5.344 1.943 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.162 -5.315 0.942 1.00 0.00 H new ATOM 0 HD13 LEU B 15 0.207 -6.356 0.483 1.00 0.00 H new ATOM 0 HD21 LEU B 15 2.295 -4.175 1.313 1.00 0.00 H new ATOM 0 HD22 LEU B 15 2.507 -5.027 -0.235 1.00 0.00 H new ATOM 0 HD23 LEU B 15 2.405 -3.251 -0.204 1.00 0.00 H new ATOM 542 N TYR B 16 0.849 -4.659 -4.050 1.00 0.00 N ATOM 543 CA TYR B 16 1.462 -5.439 -5.174 1.00 0.00 C ATOM 544 C TYR B 16 2.324 -4.518 -6.041 1.00 0.00 C ATOM 545 O TYR B 16 3.332 -4.893 -6.601 1.00 0.00 O ATOM 546 CB TYR B 16 0.362 -6.044 -6.066 1.00 0.00 C ATOM 547 CG TYR B 16 0.969 -6.537 -7.398 1.00 0.00 C ATOM 548 CD1 TYR B 16 1.096 -5.657 -8.466 1.00 0.00 C ATOM 549 CD2 TYR B 16 1.405 -7.843 -7.551 1.00 0.00 C ATOM 550 CE1 TYR B 16 1.645 -6.084 -9.658 1.00 0.00 C ATOM 551 CE2 TYR B 16 1.954 -8.262 -8.745 1.00 0.00 C ATOM 552 CZ TYR B 16 2.077 -7.387 -9.804 1.00 0.00 C ATOM 553 OH TYR B 16 2.625 -7.819 -10.993 1.00 0.00 O ATOM 0 H TYR B 16 -0.164 -4.753 -3.981 1.00 0.00 H new ATOM 0 HA TYR B 16 2.072 -6.233 -4.743 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -0.121 -6.873 -5.549 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -0.408 -5.298 -6.263 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.764 -4.635 -8.363 1.00 0.00 H new ATOM 0 HD2 TYR B 16 1.314 -8.538 -6.729 1.00 0.00 H new ATOM 0 HE1 TYR B 16 1.737 -5.393 -10.483 1.00 0.00 H new ATOM 0 HE2 TYR B 16 2.290 -9.283 -8.851 1.00 0.00 H new ATOM 0 HH TYR B 16 2.874 -8.764 -10.914 1.00 0.00 H new ATOM 563 N LEU B 17 1.864 -3.309 -6.113 1.00 0.00 N ATOM 564 CA LEU B 17 2.552 -2.270 -6.919 1.00 0.00 C ATOM 565 C LEU B 17 3.790 -1.664 -6.249 1.00 0.00 C ATOM 566 O LEU B 17 4.670 -1.178 -6.934 1.00 0.00 O ATOM 567 CB LEU B 17 1.478 -1.214 -7.209 1.00 0.00 C ATOM 568 CG LEU B 17 1.728 -0.518 -8.572 1.00 0.00 C ATOM 569 CD1 LEU B 17 0.349 -0.157 -9.171 1.00 0.00 C ATOM 570 CD2 LEU B 17 2.503 0.787 -8.351 1.00 0.00 C ATOM 0 H LEU B 17 1.021 -2.988 -5.637 1.00 0.00 H new ATOM 0 HA LEU B 17 2.961 -2.711 -7.828 1.00 0.00 H new ATOM 0 HB2 LEU B 17 0.494 -1.684 -7.213 1.00 0.00 H new ATOM 0 HB3 LEU B 17 1.473 -0.469 -6.413 1.00 0.00 H new ATOM 0 HG LEU B 17 2.295 -1.176 -9.230 1.00 0.00 H new ATOM 0 HD11 LEU B 17 0.488 0.336 -10.133 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -0.237 -1.066 -9.310 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -0.178 0.514 -8.493 1.00 0.00 H new ATOM 0 HD21 LEU B 17 2.677 1.274 -9.311 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.924 1.450 -7.708 1.00 0.00 H new ATOM 0 HD23 LEU B 17 3.460 0.566 -7.877 1.00 0.00 H new ATOM 582 N VAL B 18 3.831 -1.722 -4.942 1.00 0.00 N ATOM 583 CA VAL B 18 4.981 -1.150 -4.178 1.00 0.00 C ATOM 584 C VAL B 18 6.009 -2.164 -3.633 1.00 0.00 C ATOM 585 O VAL B 18 7.203 -1.926 -3.626 1.00 0.00 O ATOM 586 CB VAL B 18 4.327 -0.323 -3.036 1.00 0.00 C ATOM 587 CG1 VAL B 18 4.192 -1.098 -1.709 1.00 0.00 C ATOM 588 CG2 VAL B 18 5.058 1.014 -2.847 1.00 0.00 C ATOM 0 H VAL B 18 3.106 -2.147 -4.364 1.00 0.00 H new ATOM 0 HA VAL B 18 5.595 -0.555 -4.854 1.00 0.00 H new ATOM 0 HB VAL B 18 3.304 -0.116 -3.350 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.728 -0.458 -0.959 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.573 -1.982 -1.865 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.180 -1.403 -1.364 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.584 1.577 -2.043 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.101 0.826 -2.592 1.00 0.00 H new ATOM 0 HG23 VAL B 18 5.008 1.590 -3.771 1.00 0.00 H new ATOM 598 N CYS B 19 5.465 -3.264 -3.202 1.00 0.00 N ATOM 599 CA CYS B 19 6.207 -4.410 -2.613 1.00 0.00 C ATOM 600 C CYS B 19 5.825 -5.728 -3.293 1.00 0.00 C ATOM 601 O CYS B 19 5.796 -6.775 -2.670 1.00 0.00 O ATOM 602 CB CYS B 19 5.857 -4.430 -1.143 1.00 0.00 C ATOM 603 SG CYS B 19 6.716 -3.301 -0.030 1.00 0.00 S ATOM 0 H CYS B 19 4.458 -3.423 -3.239 1.00 0.00 H new ATOM 0 HA CYS B 19 7.281 -4.297 -2.758 1.00 0.00 H new ATOM 0 HB2 CYS B 19 4.789 -4.231 -1.055 1.00 0.00 H new ATOM 0 HB3 CYS B 19 6.023 -5.443 -0.778 1.00 0.00 H new ATOM 608 N GLY B 20 5.559 -5.657 -4.565 1.00 0.00 N ATOM 609 CA GLY B 20 5.174 -6.898 -5.283 1.00 0.00 C ATOM 610 C GLY B 20 6.380 -7.591 -5.886 1.00 0.00 C ATOM 611 O GLY B 20 7.158 -6.977 -6.586 1.00 0.00 O ATOM 0 H GLY B 20 5.591 -4.808 -5.130 1.00 0.00 H new ATOM 0 HA2 GLY B 20 4.671 -7.576 -4.594 1.00 0.00 H new ATOM 0 HA3 GLY B 20 4.461 -6.657 -6.071 1.00 0.00 H new ATOM 615 N GLU B 21 6.438 -8.853 -5.549 1.00 0.00 N ATOM 616 CA GLU B 21 7.488 -9.855 -5.958 1.00 0.00 C ATOM 617 C GLU B 21 8.348 -10.267 -4.774 1.00 0.00 C ATOM 618 O GLU B 21 8.970 -11.313 -4.780 1.00 0.00 O ATOM 619 CB GLU B 21 8.502 -9.333 -7.038 1.00 0.00 C ATOM 620 CG GLU B 21 7.887 -9.223 -8.435 1.00 0.00 C ATOM 621 CD GLU B 21 8.814 -8.355 -9.302 1.00 0.00 C ATOM 622 OE1 GLU B 21 8.727 -7.148 -9.130 1.00 0.00 O ATOM 623 OE2 GLU B 21 9.560 -8.948 -10.065 1.00 0.00 O ATOM 0 H GLU B 21 5.729 -9.271 -4.947 1.00 0.00 H new ATOM 0 HA GLU B 21 6.904 -10.678 -6.369 1.00 0.00 H new ATOM 0 HB2 GLU B 21 8.876 -8.355 -6.734 1.00 0.00 H new ATOM 0 HB3 GLU B 21 9.360 -10.004 -7.077 1.00 0.00 H new ATOM 0 HG2 GLU B 21 7.769 -10.212 -8.877 1.00 0.00 H new ATOM 0 HG3 GLU B 21 6.893 -8.779 -8.379 1.00 0.00 H new ATOM 630 N ARG B 22 8.338 -9.415 -3.792 1.00 0.00 N ATOM 631 CA ARG B 22 9.143 -9.674 -2.557 1.00 0.00 C ATOM 632 C ARG B 22 8.192 -10.232 -1.510 1.00 0.00 C ATOM 633 O ARG B 22 8.547 -11.109 -0.746 1.00 0.00 O ATOM 634 CB ARG B 22 9.782 -8.349 -2.010 1.00 0.00 C ATOM 635 CG ARG B 22 10.542 -7.514 -3.080 1.00 0.00 C ATOM 636 CD ARG B 22 9.563 -6.951 -4.128 1.00 0.00 C ATOM 637 NE ARG B 22 10.203 -5.787 -4.802 1.00 0.00 N ATOM 638 CZ ARG B 22 9.658 -4.610 -4.662 1.00 0.00 C ATOM 639 NH1 ARG B 22 9.796 -3.991 -3.527 1.00 0.00 N ATOM 640 NH2 ARG B 22 8.981 -4.073 -5.638 1.00 0.00 N ATOM 0 H ARG B 22 7.806 -8.545 -3.786 1.00 0.00 H new ATOM 0 HA ARG B 22 9.951 -10.369 -2.784 1.00 0.00 H new ATOM 0 HB2 ARG B 22 8.995 -7.732 -1.577 1.00 0.00 H new ATOM 0 HB3 ARG B 22 10.472 -8.598 -1.204 1.00 0.00 H new ATOM 0 HG2 ARG B 22 11.076 -6.696 -2.598 1.00 0.00 H new ATOM 0 HG3 ARG B 22 11.290 -8.137 -3.571 1.00 0.00 H new ATOM 0 HD2 ARG B 22 9.309 -7.719 -4.859 1.00 0.00 H new ATOM 0 HD3 ARG B 22 8.632 -6.646 -3.650 1.00 0.00 H new ATOM 0 HE ARG B 22 11.048 -5.907 -5.360 1.00 0.00 H new ATOM 0 HH11 ARG B 22 10.322 -4.427 -2.769 1.00 0.00 H new ATOM 0 HH12 ARG B 22 9.379 -3.070 -3.394 1.00 0.00 H new ATOM 0 HH21 ARG B 22 8.874 -4.574 -6.520 1.00 0.00 H new ATOM 0 HH22 ARG B 22 8.558 -3.152 -5.519 1.00 0.00 H new