USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 300 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 8 THR OG1 : rot -65:sc= 1.21 USER MOD Set 1.2: A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 12 SER OG : rot 180:sc= -2.75! USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0339 X(o=-0.034,f=-0.13) USER MOD Single : A 18 ASN : amide:sc= -0.169 K(o=-0.17,f=-2.2!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc= -0.263 X(o=-0.26,f=-0.061) USER MOD Single : B 4 GLN : amide:sc= -0.0172 X(o=-0.017,f=0) USER MOD Single : B 5 HIS : no HD1:sc= 0.0787 K(o=0.079,f=-3.1!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 24:sc= 0.12 USER MOD ----------------------------------------------------------------- ATOM 42 N GLU A 4 4.005 -1.994 8.487 1.00 0.00 N ATOM 43 CA GLU A 4 5.355 -2.483 8.856 1.00 0.00 C ATOM 44 C GLU A 4 5.949 -3.269 7.682 1.00 0.00 C ATOM 45 O GLU A 4 7.080 -3.058 7.291 1.00 0.00 O ATOM 46 CB GLU A 4 5.215 -3.371 10.098 1.00 0.00 C ATOM 47 CG GLU A 4 6.345 -4.395 10.157 1.00 0.00 C ATOM 48 CD GLU A 4 6.860 -4.505 11.594 1.00 0.00 C ATOM 49 OE1 GLU A 4 7.292 -3.496 12.126 1.00 0.00 O ATOM 50 OE2 GLU A 4 6.813 -5.596 12.138 1.00 0.00 O ATOM 0 HA GLU A 4 6.025 -1.652 9.079 1.00 0.00 H new ATOM 0 HB2 GLU A 4 5.229 -2.754 10.996 1.00 0.00 H new ATOM 0 HB3 GLU A 4 4.253 -3.884 10.079 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.989 -5.366 9.812 1.00 0.00 H new ATOM 0 HG3 GLU A 4 7.155 -4.097 9.491 1.00 0.00 H new ATOM 57 N GLN A 5 5.196 -4.171 7.115 1.00 0.00 N ATOM 58 CA GLN A 5 5.723 -4.962 5.968 1.00 0.00 C ATOM 59 C GLN A 5 5.850 -4.052 4.744 1.00 0.00 C ATOM 60 O GLN A 5 6.591 -4.329 3.824 1.00 0.00 O ATOM 61 CB GLN A 5 4.761 -6.109 5.655 1.00 0.00 C ATOM 62 CG GLN A 5 5.521 -7.229 4.940 1.00 0.00 C ATOM 63 CD GLN A 5 6.074 -8.214 5.971 1.00 0.00 C ATOM 64 OE1 GLN A 5 7.103 -7.971 6.569 1.00 0.00 O ATOM 65 NE2 GLN A 5 5.431 -9.326 6.206 1.00 0.00 N ATOM 0 H GLN A 5 4.241 -4.394 7.396 1.00 0.00 H new ATOM 0 HA GLN A 5 6.701 -5.370 6.223 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.316 -6.487 6.576 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.943 -5.752 5.029 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.858 -7.747 4.247 1.00 0.00 H new ATOM 0 HG3 GLN A 5 6.336 -6.810 4.349 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.567 -9.531 5.705 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.793 -9.989 6.891 1.00 0.00 H new ATOM 74 N CYS A 6 5.130 -2.968 4.731 1.00 0.00 N ATOM 75 CA CYS A 6 5.197 -2.028 3.581 1.00 0.00 C ATOM 76 C CYS A 6 5.978 -0.771 3.948 1.00 0.00 C ATOM 77 O CYS A 6 6.187 0.098 3.126 1.00 0.00 O ATOM 78 CB CYS A 6 3.777 -1.669 3.147 1.00 0.00 C ATOM 79 SG CYS A 6 3.448 -2.489 1.583 1.00 0.00 S ATOM 0 H CYS A 6 4.491 -2.690 5.476 1.00 0.00 H new ATOM 0 HA CYS A 6 5.720 -2.511 2.756 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.057 -1.985 3.902 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.673 -0.589 3.040 1.00 0.00 H new ATOM 84 N CYS A 7 6.432 -0.671 5.160 1.00 0.00 N ATOM 85 CA CYS A 7 7.223 0.526 5.546 1.00 0.00 C ATOM 86 C CYS A 7 8.638 0.076 5.905 1.00 0.00 C ATOM 87 O CYS A 7 9.589 0.823 5.786 1.00 0.00 O ATOM 88 CB CYS A 7 6.573 1.225 6.736 1.00 0.00 C ATOM 89 SG CYS A 7 7.418 2.802 7.035 1.00 0.00 S ATOM 0 H CYS A 7 6.292 -1.361 5.898 1.00 0.00 H new ATOM 0 HA CYS A 7 7.258 1.232 4.716 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.515 1.397 6.538 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.633 0.593 7.622 1.00 0.00 H new ATOM 94 N THR A 8 8.785 -1.155 6.314 1.00 0.00 N ATOM 95 CA THR A 8 10.137 -1.675 6.648 1.00 0.00 C ATOM 96 C THR A 8 10.630 -2.501 5.460 1.00 0.00 C ATOM 97 O THR A 8 11.811 -2.736 5.295 1.00 0.00 O ATOM 98 CB THR A 8 10.062 -2.559 7.897 1.00 0.00 C ATOM 99 OG1 THR A 8 9.466 -3.804 7.559 1.00 0.00 O ATOM 100 CG2 THR A 8 9.227 -1.861 8.972 1.00 0.00 C ATOM 0 H THR A 8 8.023 -1.823 6.431 1.00 0.00 H new ATOM 0 HA THR A 8 10.821 -0.850 6.849 1.00 0.00 H new ATOM 0 HB THR A 8 11.067 -2.731 8.281 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.533 -3.659 7.295 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.175 -2.492 9.859 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.690 -0.908 9.231 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.220 -1.684 8.593 1.00 0.00 H new ATOM 108 N SER A 9 9.723 -2.930 4.621 1.00 0.00 N ATOM 109 CA SER A 9 10.121 -3.726 3.427 1.00 0.00 C ATOM 110 C SER A 9 9.730 -2.955 2.160 1.00 0.00 C ATOM 111 O SER A 9 9.904 -1.755 2.083 1.00 0.00 O ATOM 112 CB SER A 9 9.423 -5.089 3.451 1.00 0.00 C ATOM 113 OG SER A 9 9.392 -5.579 4.784 1.00 0.00 O ATOM 0 H SER A 9 8.721 -2.762 4.714 1.00 0.00 H new ATOM 0 HA SER A 9 11.199 -3.888 3.436 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.409 -4.998 3.062 1.00 0.00 H new ATOM 0 HB3 SER A 9 9.950 -5.792 2.806 1.00 0.00 H new ATOM 0 HG SER A 9 8.944 -6.450 4.802 1.00 0.00 H new ATOM 119 N ILE A 10 9.222 -3.628 1.161 1.00 0.00 N ATOM 120 CA ILE A 10 8.847 -2.924 -0.100 1.00 0.00 C ATOM 121 C ILE A 10 7.400 -3.288 -0.487 1.00 0.00 C ATOM 122 O ILE A 10 6.789 -4.158 0.101 1.00 0.00 O ATOM 123 CB ILE A 10 9.830 -3.375 -1.203 1.00 0.00 C ATOM 124 CG1 ILE A 10 10.934 -2.330 -1.387 1.00 0.00 C ATOM 125 CG2 ILE A 10 9.107 -3.568 -2.539 1.00 0.00 C ATOM 126 CD1 ILE A 10 11.507 -1.929 -0.028 1.00 0.00 C ATOM 0 H ILE A 10 9.051 -4.634 1.164 1.00 0.00 H new ATOM 0 HA ILE A 10 8.902 -1.843 0.030 1.00 0.00 H new ATOM 0 HB ILE A 10 10.264 -4.325 -0.891 1.00 0.00 H new ATOM 0 HG12 ILE A 10 11.725 -2.732 -2.020 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.534 -1.453 -1.895 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.823 -3.885 -3.297 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.334 -4.329 -2.428 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.649 -2.627 -2.844 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.291 -1.185 -0.169 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.715 -1.508 0.591 1.00 0.00 H new ATOM 0 HD13 ILE A 10 11.924 -2.807 0.465 1.00 0.00 H new ATOM 138 N CYS A 11 6.861 -2.635 -1.492 1.00 0.00 N ATOM 139 CA CYS A 11 5.468 -2.958 -1.936 1.00 0.00 C ATOM 140 C CYS A 11 5.326 -2.741 -3.441 1.00 0.00 C ATOM 141 O CYS A 11 5.525 -1.652 -3.943 1.00 0.00 O ATOM 142 CB CYS A 11 4.470 -2.053 -1.227 1.00 0.00 C ATOM 143 SG CYS A 11 4.996 -1.823 0.475 1.00 0.00 S ATOM 0 H CYS A 11 7.324 -1.896 -2.021 1.00 0.00 H new ATOM 0 HA CYS A 11 5.269 -4.001 -1.691 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.407 -1.091 -1.735 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.474 -2.495 -1.257 1.00 0.00 H new ATOM 148 N SER A 12 4.952 -3.761 -4.162 1.00 0.00 N ATOM 149 CA SER A 12 4.760 -3.597 -5.626 1.00 0.00 C ATOM 150 C SER A 12 3.408 -2.941 -5.869 1.00 0.00 C ATOM 151 O SER A 12 2.496 -3.050 -5.073 1.00 0.00 O ATOM 152 CB SER A 12 4.810 -4.957 -6.323 1.00 0.00 C ATOM 153 OG SER A 12 4.604 -5.989 -5.369 1.00 0.00 O ATOM 0 H SER A 12 4.772 -4.698 -3.800 1.00 0.00 H new ATOM 0 HA SER A 12 5.556 -2.973 -6.032 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.046 -5.008 -7.099 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.774 -5.090 -6.815 1.00 0.00 H new ATOM 0 HG SER A 12 4.635 -6.860 -5.817 1.00 0.00 H new ATOM 159 N LEU A 13 3.282 -2.248 -6.956 1.00 0.00 N ATOM 160 CA LEU A 13 2.002 -1.555 -7.265 1.00 0.00 C ATOM 161 C LEU A 13 0.858 -2.564 -7.353 1.00 0.00 C ATOM 162 O LEU A 13 -0.304 -2.201 -7.341 1.00 0.00 O ATOM 163 CB LEU A 13 2.146 -0.851 -8.606 1.00 0.00 C ATOM 164 CG LEU A 13 2.523 -1.895 -9.650 1.00 0.00 C ATOM 165 CD1 LEU A 13 1.785 -1.611 -10.953 1.00 0.00 C ATOM 166 CD2 LEU A 13 4.030 -1.851 -9.896 1.00 0.00 C ATOM 0 H LEU A 13 4.016 -2.128 -7.654 1.00 0.00 H new ATOM 0 HA LEU A 13 1.779 -0.838 -6.475 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.213 -0.359 -8.880 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.910 -0.076 -8.549 1.00 0.00 H new ATOM 0 HG LEU A 13 2.243 -2.884 -9.287 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.058 -2.360 -11.696 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.710 -1.648 -10.778 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.059 -0.621 -11.318 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.299 -2.598 -10.643 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.311 -0.861 -10.255 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.557 -2.062 -8.966 1.00 0.00 H new ATOM 178 N TYR A 14 1.162 -3.825 -7.421 1.00 0.00 N ATOM 179 CA TYR A 14 0.078 -4.832 -7.494 1.00 0.00 C ATOM 180 C TYR A 14 -0.085 -5.395 -6.108 1.00 0.00 C ATOM 181 O TYR A 14 -1.164 -5.733 -5.664 1.00 0.00 O ATOM 182 CB TYR A 14 0.469 -5.932 -8.480 1.00 0.00 C ATOM 183 CG TYR A 14 -0.702 -6.859 -8.701 1.00 0.00 C ATOM 184 CD1 TYR A 14 -1.742 -6.479 -9.559 1.00 0.00 C ATOM 185 CD2 TYR A 14 -0.750 -8.099 -8.048 1.00 0.00 C ATOM 186 CE1 TYR A 14 -2.829 -7.338 -9.766 1.00 0.00 C ATOM 187 CE2 TYR A 14 -1.837 -8.958 -8.255 1.00 0.00 C ATOM 188 CZ TYR A 14 -2.877 -8.578 -9.114 1.00 0.00 C ATOM 189 OH TYR A 14 -3.948 -9.425 -9.318 1.00 0.00 O ATOM 0 H TYR A 14 2.111 -4.200 -7.429 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.857 -4.391 -7.840 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.779 -5.491 -9.427 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.321 -6.492 -8.095 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.706 -5.523 -10.061 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.051 -8.392 -7.385 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -3.630 -7.045 -10.428 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.874 -9.913 -7.753 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.823 -10.242 -8.792 1.00 0.00 H new ATOM 199 N GLN A 15 0.994 -5.440 -5.409 1.00 0.00 N ATOM 200 CA GLN A 15 0.966 -5.911 -4.023 1.00 0.00 C ATOM 201 C GLN A 15 0.179 -4.887 -3.221 1.00 0.00 C ATOM 202 O GLN A 15 -0.521 -5.206 -2.279 1.00 0.00 O ATOM 203 CB GLN A 15 2.400 -5.957 -3.536 1.00 0.00 C ATOM 204 CG GLN A 15 2.902 -7.399 -3.537 1.00 0.00 C ATOM 205 CD GLN A 15 2.395 -8.118 -2.286 1.00 0.00 C ATOM 206 OE1 GLN A 15 2.648 -7.687 -1.179 1.00 0.00 O ATOM 207 NE2 GLN A 15 1.686 -9.205 -2.418 1.00 0.00 N ATOM 0 H GLN A 15 1.915 -5.163 -5.750 1.00 0.00 H new ATOM 0 HA GLN A 15 0.509 -6.896 -3.923 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.031 -5.342 -4.178 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.466 -5.540 -2.531 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.554 -7.915 -4.432 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.992 -7.416 -3.562 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.474 -9.566 -3.348 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.343 -9.694 -1.591 1.00 0.00 H new ATOM 216 N LEU A 16 0.270 -3.648 -3.619 1.00 0.00 N ATOM 217 CA LEU A 16 -0.480 -2.586 -2.921 1.00 0.00 C ATOM 218 C LEU A 16 -1.895 -2.597 -3.459 1.00 0.00 C ATOM 219 O LEU A 16 -2.837 -2.206 -2.798 1.00 0.00 O ATOM 220 CB LEU A 16 0.188 -1.247 -3.201 1.00 0.00 C ATOM 221 CG LEU A 16 1.548 -1.236 -2.510 1.00 0.00 C ATOM 222 CD1 LEU A 16 2.196 0.134 -2.670 1.00 0.00 C ATOM 223 CD2 LEU A 16 1.358 -1.550 -1.026 1.00 0.00 C ATOM 0 H LEU A 16 0.838 -3.331 -4.405 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.493 -2.748 -1.843 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.306 -1.099 -4.274 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.432 -0.429 -2.833 1.00 0.00 H new ATOM 0 HG LEU A 16 2.195 -1.988 -2.962 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.167 0.137 -2.175 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.328 0.352 -3.730 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.557 0.894 -2.220 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.326 -1.544 -0.526 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.712 -0.797 -0.575 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.900 -2.533 -0.918 1.00 0.00 H new ATOM 235 N GLU A 17 -2.051 -3.076 -4.657 1.00 0.00 N ATOM 236 CA GLU A 17 -3.396 -3.156 -5.250 1.00 0.00 C ATOM 237 C GLU A 17 -4.180 -4.240 -4.505 1.00 0.00 C ATOM 238 O GLU A 17 -5.397 -4.261 -4.501 1.00 0.00 O ATOM 239 CB GLU A 17 -3.257 -3.546 -6.720 1.00 0.00 C ATOM 240 CG GLU A 17 -4.633 -3.544 -7.387 1.00 0.00 C ATOM 241 CD GLU A 17 -4.478 -3.853 -8.876 1.00 0.00 C ATOM 242 OE1 GLU A 17 -4.115 -2.950 -9.613 1.00 0.00 O ATOM 243 OE2 GLU A 17 -4.722 -4.986 -9.255 1.00 0.00 O ATOM 0 H GLU A 17 -1.294 -3.417 -5.250 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.914 -2.200 -5.173 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.594 -2.847 -7.230 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.804 -4.534 -6.803 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.278 -4.286 -6.916 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.112 -2.574 -7.254 1.00 0.00 H new ATOM 250 N ASN A 18 -3.476 -5.149 -3.878 1.00 0.00 N ATOM 251 CA ASN A 18 -4.160 -6.253 -3.144 1.00 0.00 C ATOM 252 C ASN A 18 -4.760 -5.733 -1.838 1.00 0.00 C ATOM 253 O ASN A 18 -5.418 -6.459 -1.119 1.00 0.00 O ATOM 254 CB ASN A 18 -3.147 -7.356 -2.832 1.00 0.00 C ATOM 255 CG ASN A 18 -3.873 -8.696 -2.700 1.00 0.00 C ATOM 256 OD1 ASN A 18 -4.896 -8.910 -3.321 1.00 0.00 O ATOM 257 ND2 ASN A 18 -3.384 -9.614 -1.913 1.00 0.00 N ATOM 0 H ASN A 18 -2.457 -5.173 -3.844 1.00 0.00 H new ATOM 0 HA ASN A 18 -4.962 -6.649 -3.768 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.400 -7.412 -3.624 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.616 -7.126 -1.908 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -3.860 -10.511 -1.819 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.526 -9.435 -1.392 1.00 0.00 H new ATOM 264 N TYR A 19 -4.542 -4.491 -1.518 1.00 0.00 N ATOM 265 CA TYR A 19 -5.108 -3.951 -0.253 1.00 0.00 C ATOM 266 C TYR A 19 -6.301 -3.046 -0.563 1.00 0.00 C ATOM 267 O TYR A 19 -6.623 -2.149 0.192 1.00 0.00 O ATOM 268 CB TYR A 19 -4.028 -3.163 0.490 1.00 0.00 C ATOM 269 CG TYR A 19 -2.951 -4.119 0.944 1.00 0.00 C ATOM 270 CD1 TYR A 19 -3.091 -4.808 2.156 1.00 0.00 C ATOM 271 CD2 TYR A 19 -1.816 -4.325 0.148 1.00 0.00 C ATOM 272 CE1 TYR A 19 -2.095 -5.702 2.573 1.00 0.00 C ATOM 273 CE2 TYR A 19 -0.821 -5.220 0.564 1.00 0.00 C ATOM 274 CZ TYR A 19 -0.961 -5.908 1.777 1.00 0.00 C ATOM 275 OH TYR A 19 0.018 -6.790 2.186 1.00 0.00 O ATOM 0 H TYR A 19 -4.000 -3.829 -2.073 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.447 -4.775 0.375 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.604 -2.399 -0.161 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.460 -2.647 1.347 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.966 -4.650 2.769 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.708 -3.794 -0.786 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.202 -6.232 3.508 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.053 -5.379 -0.050 1.00 0.00 H new ATOM 0 HH TYR A 19 0.735 -6.816 1.518 1.00 0.00 H new ATOM 285 N CYS A 20 -6.970 -3.277 -1.662 1.00 0.00 N ATOM 286 CA CYS A 20 -8.148 -2.429 -2.001 1.00 0.00 C ATOM 287 C CYS A 20 -9.435 -3.171 -1.633 1.00 0.00 C ATOM 288 O CYS A 20 -9.666 -4.285 -2.059 1.00 0.00 O ATOM 289 CB CYS A 20 -8.146 -2.122 -3.498 1.00 0.00 C ATOM 290 SG CYS A 20 -6.486 -1.618 -4.001 1.00 0.00 S ATOM 0 H CYS A 20 -6.753 -4.012 -2.335 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.094 -1.495 -1.441 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.458 -3.001 -4.062 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.862 -1.330 -3.720 1.00 0.00 H new ATOM 349 N ASN B 3 11.007 -0.802 -6.295 1.00 0.00 N ATOM 350 CA ASN B 3 11.478 -1.612 -5.134 1.00 0.00 C ATOM 351 C ASN B 3 11.805 -0.694 -3.958 1.00 0.00 C ATOM 352 O ASN B 3 12.925 -0.647 -3.488 1.00 0.00 O ATOM 353 CB ASN B 3 12.736 -2.370 -5.536 1.00 0.00 C ATOM 354 CG ASN B 3 12.476 -3.875 -5.467 1.00 0.00 C ATOM 355 OD1 ASN B 3 13.294 -4.622 -4.968 1.00 0.00 O ATOM 356 ND2 ASN B 3 11.363 -4.354 -5.949 1.00 0.00 N ATOM 0 HA ASN B 3 10.695 -2.311 -4.840 1.00 0.00 H new ATOM 0 HB2 ASN B 3 13.034 -2.089 -6.546 1.00 0.00 H new ATOM 0 HB3 ASN B 3 13.560 -2.103 -4.874 1.00 0.00 H new ATOM 0 HD21 ASN B 3 11.179 -5.356 -5.907 1.00 0.00 H new ATOM 0 HD22 ASN B 3 10.677 -3.726 -6.368 1.00 0.00 H new ATOM 363 N GLN B 4 10.846 0.044 -3.485 1.00 0.00 N ATOM 364 CA GLN B 4 11.115 0.967 -2.347 1.00 0.00 C ATOM 365 C GLN B 4 10.143 0.708 -1.190 1.00 0.00 C ATOM 366 O GLN B 4 9.119 0.062 -1.348 1.00 0.00 O ATOM 367 CB GLN B 4 10.954 2.409 -2.825 1.00 0.00 C ATOM 368 CG GLN B 4 12.000 3.287 -2.144 1.00 0.00 C ATOM 369 CD GLN B 4 11.433 4.693 -1.942 1.00 0.00 C ATOM 370 OE1 GLN B 4 11.522 5.249 -0.865 1.00 0.00 O ATOM 371 NE2 GLN B 4 10.848 5.296 -2.941 1.00 0.00 N ATOM 0 H GLN B 4 9.888 0.050 -3.834 1.00 0.00 H new ATOM 0 HA GLN B 4 12.131 0.795 -1.991 1.00 0.00 H new ATOM 0 HB2 GLN B 4 11.069 2.460 -3.908 1.00 0.00 H new ATOM 0 HB3 GLN B 4 9.952 2.771 -2.593 1.00 0.00 H new ATOM 0 HG2 GLN B 4 12.282 2.856 -1.184 1.00 0.00 H new ATOM 0 HG3 GLN B 4 12.904 3.332 -2.752 1.00 0.00 H new ATOM 0 HE21 GLN B 4 10.773 4.830 -3.845 1.00 0.00 H new ATOM 0 HE22 GLN B 4 10.466 6.234 -2.818 1.00 0.00 H new ATOM 380 N HIS B 5 10.463 1.218 -0.026 1.00 0.00 N ATOM 381 CA HIS B 5 9.573 1.027 1.154 1.00 0.00 C ATOM 382 C HIS B 5 8.460 2.072 1.101 1.00 0.00 C ATOM 383 O HIS B 5 8.399 2.873 0.189 1.00 0.00 O ATOM 384 CB HIS B 5 10.372 1.197 2.451 1.00 0.00 C ATOM 385 CG HIS B 5 11.816 0.848 2.216 1.00 0.00 C ATOM 386 ND1 HIS B 5 12.685 1.740 1.624 1.00 0.00 N ATOM 387 CD2 HIS B 5 12.525 -0.287 2.499 1.00 0.00 C ATOM 388 CE1 HIS B 5 13.879 1.133 1.566 1.00 0.00 C ATOM 389 NE2 HIS B 5 13.830 -0.109 2.090 1.00 0.00 N ATOM 0 H HIS B 5 11.307 1.761 0.155 1.00 0.00 H new ATOM 0 HA HIS B 5 9.149 0.023 1.133 1.00 0.00 H new ATOM 0 HB2 HIS B 5 10.291 2.225 2.806 1.00 0.00 H new ATOM 0 HB3 HIS B 5 9.957 0.557 3.230 1.00 0.00 H new ATOM 0 HD2 HIS B 5 12.128 -1.176 2.966 1.00 0.00 H new ATOM 0 HE1 HIS B 5 14.769 1.582 1.151 1.00 0.00 H new ATOM 0 HE2 HIS B 5 14.597 -0.777 2.167 1.00 0.00 H new ATOM 397 N LEU B 6 7.571 2.069 2.057 1.00 0.00 N ATOM 398 CA LEU B 6 6.456 3.060 2.029 1.00 0.00 C ATOM 399 C LEU B 6 6.175 3.586 3.435 1.00 0.00 C ATOM 400 O LEU B 6 6.745 3.141 4.406 1.00 0.00 O ATOM 401 CB LEU B 6 5.186 2.353 1.531 1.00 0.00 C ATOM 402 CG LEU B 6 4.612 2.966 0.234 1.00 0.00 C ATOM 403 CD1 LEU B 6 5.733 3.508 -0.647 1.00 0.00 C ATOM 404 CD2 LEU B 6 3.871 1.876 -0.541 1.00 0.00 C ATOM 0 H LEU B 6 7.567 1.429 2.851 1.00 0.00 H new ATOM 0 HA LEU B 6 6.735 3.887 1.376 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.409 1.300 1.359 1.00 0.00 H new ATOM 0 HB3 LEU B 6 4.426 2.395 2.311 1.00 0.00 H new ATOM 0 HG LEU B 6 3.939 3.782 0.499 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.308 3.935 -1.555 1.00 0.00 H new ATOM 0 HD12 LEU B 6 6.281 4.279 -0.105 1.00 0.00 H new ATOM 0 HD13 LEU B 6 6.412 2.698 -0.911 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.461 2.297 -1.459 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.563 1.071 -0.788 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.060 1.482 0.071 1.00 0.00 H new ATOM 416 N CYS B 7 5.268 4.519 3.533 1.00 0.00 N ATOM 417 CA CYS B 7 4.889 5.088 4.855 1.00 0.00 C ATOM 418 C CYS B 7 4.232 6.453 4.637 1.00 0.00 C ATOM 419 O CYS B 7 4.669 7.246 3.823 1.00 0.00 O ATOM 420 CB CYS B 7 6.120 5.239 5.755 1.00 0.00 C ATOM 421 SG CYS B 7 5.929 4.159 7.200 1.00 0.00 S ATOM 0 H CYS B 7 4.766 4.917 2.739 1.00 0.00 H new ATOM 0 HA CYS B 7 4.190 4.412 5.348 1.00 0.00 H new ATOM 0 HB2 CYS B 7 7.023 4.976 5.205 1.00 0.00 H new ATOM 0 HB3 CYS B 7 6.230 6.276 6.072 1.00 0.00 H new ATOM 426 N GLY B 8 3.180 6.730 5.354 1.00 0.00 N ATOM 427 CA GLY B 8 2.488 8.038 5.193 1.00 0.00 C ATOM 428 C GLY B 8 1.815 8.110 3.819 1.00 0.00 C ATOM 429 O GLY B 8 1.293 7.133 3.311 1.00 0.00 O ATOM 0 H GLY B 8 2.768 6.105 6.047 1.00 0.00 H new ATOM 0 HA2 GLY B 8 1.743 8.164 5.979 1.00 0.00 H new ATOM 0 HA3 GLY B 8 3.204 8.853 5.299 1.00 0.00 H new ATOM 433 N SER B 9 1.817 9.269 3.220 1.00 0.00 N ATOM 434 CA SER B 9 1.176 9.424 1.886 1.00 0.00 C ATOM 435 C SER B 9 1.797 8.446 0.893 1.00 0.00 C ATOM 436 O SER B 9 1.143 7.968 -0.012 1.00 0.00 O ATOM 437 CB SER B 9 1.379 10.854 1.383 1.00 0.00 C ATOM 438 OG SER B 9 0.114 11.438 1.101 1.00 0.00 O ATOM 0 H SER B 9 2.237 10.118 3.599 1.00 0.00 H new ATOM 0 HA SER B 9 0.110 9.215 1.977 1.00 0.00 H new ATOM 0 HB2 SER B 9 1.905 11.444 2.133 1.00 0.00 H new ATOM 0 HB3 SER B 9 1.999 10.852 0.487 1.00 0.00 H new ATOM 0 HG SER B 9 0.241 12.355 0.780 1.00 0.00 H new ATOM 444 N ASP B 10 3.051 8.143 1.052 1.00 0.00 N ATOM 445 CA ASP B 10 3.707 7.195 0.107 1.00 0.00 C ATOM 446 C ASP B 10 2.876 5.916 0.020 1.00 0.00 C ATOM 447 O ASP B 10 2.738 5.319 -1.031 1.00 0.00 O ATOM 448 CB ASP B 10 5.113 6.858 0.606 1.00 0.00 C ATOM 449 CG ASP B 10 5.923 8.146 0.776 1.00 0.00 C ATOM 450 OD1 ASP B 10 6.177 8.799 -0.223 1.00 0.00 O ATOM 451 OD2 ASP B 10 6.280 8.454 1.901 1.00 0.00 O ATOM 0 H ASP B 10 3.651 8.508 1.792 1.00 0.00 H new ATOM 0 HA ASP B 10 3.778 7.655 -0.879 1.00 0.00 H new ATOM 0 HB2 ASP B 10 5.054 6.326 1.555 1.00 0.00 H new ATOM 0 HB3 ASP B 10 5.611 6.195 -0.101 1.00 0.00 H new ATOM 456 N LEU B 11 2.320 5.490 1.118 1.00 0.00 N ATOM 457 CA LEU B 11 1.501 4.250 1.104 1.00 0.00 C ATOM 458 C LEU B 11 0.141 4.544 0.475 1.00 0.00 C ATOM 459 O LEU B 11 -0.331 3.802 -0.361 1.00 0.00 O ATOM 460 CB LEU B 11 1.320 3.752 2.542 1.00 0.00 C ATOM 461 CG LEU B 11 0.924 2.270 2.556 1.00 0.00 C ATOM 462 CD1 LEU B 11 1.747 1.487 1.529 1.00 0.00 C ATOM 463 CD2 LEU B 11 1.195 1.702 3.948 1.00 0.00 C ATOM 0 H LEU B 11 2.398 5.949 2.026 1.00 0.00 H new ATOM 0 HA LEU B 11 2.003 3.481 0.517 1.00 0.00 H new ATOM 0 HB2 LEU B 11 2.246 3.892 3.100 1.00 0.00 H new ATOM 0 HB3 LEU B 11 0.554 4.343 3.043 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.133 2.180 2.305 1.00 0.00 H new ATOM 0 HD11 LEU B 11 1.454 0.437 1.552 1.00 0.00 H new ATOM 0 HD12 LEU B 11 1.567 1.892 0.533 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.807 1.573 1.770 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.917 0.648 3.971 1.00 0.00 H new ATOM 0 HD22 LEU B 11 2.255 1.803 4.182 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.606 2.249 4.685 1.00 0.00 H new ATOM 475 N VAL B 12 -0.495 5.620 0.852 1.00 0.00 N ATOM 476 CA VAL B 12 -1.820 5.924 0.240 1.00 0.00 C ATOM 477 C VAL B 12 -1.600 6.333 -1.217 1.00 0.00 C ATOM 478 O VAL B 12 -2.340 5.947 -2.099 1.00 0.00 O ATOM 479 CB VAL B 12 -2.533 7.042 1.026 1.00 0.00 C ATOM 480 CG1 VAL B 12 -2.055 7.026 2.475 1.00 0.00 C ATOM 481 CG2 VAL B 12 -2.235 8.418 0.418 1.00 0.00 C ATOM 0 H VAL B 12 -0.162 6.291 1.545 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.458 5.041 0.276 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.607 6.863 0.978 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -2.558 7.816 3.033 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.287 6.060 2.924 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -0.978 7.190 2.505 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.750 9.189 0.992 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -1.161 8.603 0.445 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.582 8.442 -0.615 1.00 0.00 H new ATOM 491 N GLU B 13 -0.575 7.100 -1.480 1.00 0.00 N ATOM 492 CA GLU B 13 -0.308 7.512 -2.882 1.00 0.00 C ATOM 493 C GLU B 13 -0.247 6.254 -3.751 1.00 0.00 C ATOM 494 O GLU B 13 -0.599 6.270 -4.913 1.00 0.00 O ATOM 495 CB GLU B 13 1.017 8.291 -2.953 1.00 0.00 C ATOM 496 CG GLU B 13 2.201 7.330 -3.113 1.00 0.00 C ATOM 497 CD GLU B 13 2.491 7.117 -4.601 1.00 0.00 C ATOM 498 OE1 GLU B 13 2.345 8.066 -5.355 1.00 0.00 O ATOM 499 OE2 GLU B 13 2.853 6.009 -4.962 1.00 0.00 O ATOM 0 H GLU B 13 0.083 7.455 -0.787 1.00 0.00 H new ATOM 0 HA GLU B 13 -1.102 8.165 -3.245 1.00 0.00 H new ATOM 0 HB2 GLU B 13 0.991 8.987 -3.791 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.144 8.886 -2.048 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.082 7.736 -2.615 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.976 6.376 -2.636 1.00 0.00 H new ATOM 506 N ALA B 14 0.174 5.154 -3.182 1.00 0.00 N ATOM 507 CA ALA B 14 0.227 3.891 -3.965 1.00 0.00 C ATOM 508 C ALA B 14 -1.139 3.218 -3.863 1.00 0.00 C ATOM 509 O ALA B 14 -1.715 2.804 -4.849 1.00 0.00 O ATOM 510 CB ALA B 14 1.304 2.964 -3.396 1.00 0.00 C ATOM 0 H ALA B 14 0.482 5.079 -2.212 1.00 0.00 H new ATOM 0 HA ALA B 14 0.472 4.104 -5.006 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.334 2.042 -3.977 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.274 3.458 -3.449 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.071 2.731 -2.357 1.00 0.00 H new ATOM 516 N LEU B 15 -1.673 3.125 -2.673 1.00 0.00 N ATOM 517 CA LEU B 15 -3.010 2.506 -2.506 1.00 0.00 C ATOM 518 C LEU B 15 -4.019 3.288 -3.351 1.00 0.00 C ATOM 519 O LEU B 15 -4.860 2.722 -4.020 1.00 0.00 O ATOM 520 CB LEU B 15 -3.409 2.580 -1.032 1.00 0.00 C ATOM 521 CG LEU B 15 -2.501 1.660 -0.196 1.00 0.00 C ATOM 522 CD1 LEU B 15 -3.178 1.368 1.137 1.00 0.00 C ATOM 523 CD2 LEU B 15 -2.222 0.334 -0.931 1.00 0.00 C ATOM 0 H LEU B 15 -1.236 3.453 -1.812 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.990 1.464 -2.826 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.328 3.607 -0.676 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.451 2.283 -0.913 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.549 2.167 -0.035 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.540 0.717 1.734 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.345 2.302 1.673 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -4.134 0.876 0.959 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.578 -0.295 -0.316 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.163 -0.183 -1.118 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.727 0.541 -1.880 1.00 0.00 H new ATOM 535 N TYR B 16 -3.937 4.593 -3.323 1.00 0.00 N ATOM 536 CA TYR B 16 -4.884 5.421 -4.126 1.00 0.00 C ATOM 537 C TYR B 16 -4.666 5.153 -5.617 1.00 0.00 C ATOM 538 O TYR B 16 -5.599 5.107 -6.393 1.00 0.00 O ATOM 539 CB TYR B 16 -4.631 6.905 -3.848 1.00 0.00 C ATOM 540 CG TYR B 16 -5.877 7.535 -3.274 1.00 0.00 C ATOM 541 CD1 TYR B 16 -7.059 7.559 -4.027 1.00 0.00 C ATOM 542 CD2 TYR B 16 -5.853 8.098 -1.991 1.00 0.00 C ATOM 543 CE1 TYR B 16 -8.216 8.145 -3.498 1.00 0.00 C ATOM 544 CE2 TYR B 16 -7.011 8.685 -1.461 1.00 0.00 C ATOM 545 CZ TYR B 16 -8.192 8.709 -2.215 1.00 0.00 C ATOM 546 OH TYR B 16 -9.331 9.288 -1.696 1.00 0.00 O ATOM 0 H TYR B 16 -3.255 5.121 -2.778 1.00 0.00 H new ATOM 0 HA TYR B 16 -5.906 5.161 -3.850 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -3.801 7.018 -3.151 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -4.346 7.414 -4.769 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -7.078 7.125 -5.016 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -4.943 8.080 -1.410 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -9.127 8.162 -4.079 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -6.993 9.118 -0.472 1.00 0.00 H new ATOM 0 HH TYR B 16 -9.144 9.630 -0.797 1.00 0.00 H new ATOM 556 N LEU B 17 -3.435 4.991 -6.025 1.00 0.00 N ATOM 557 CA LEU B 17 -3.152 4.744 -7.469 1.00 0.00 C ATOM 558 C LEU B 17 -3.479 3.292 -7.828 1.00 0.00 C ATOM 559 O LEU B 17 -3.664 2.957 -8.981 1.00 0.00 O ATOM 560 CB LEU B 17 -1.669 5.023 -7.750 1.00 0.00 C ATOM 561 CG LEU B 17 -1.270 4.422 -9.102 1.00 0.00 C ATOM 562 CD1 LEU B 17 -2.129 5.035 -10.211 1.00 0.00 C ATOM 563 CD2 LEU B 17 0.205 4.723 -9.376 1.00 0.00 C ATOM 0 H LEU B 17 -2.614 5.019 -5.421 1.00 0.00 H new ATOM 0 HA LEU B 17 -3.772 5.406 -8.075 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -1.487 6.098 -7.752 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -1.054 4.597 -6.957 1.00 0.00 H new ATOM 0 HG LEU B 17 -1.425 3.343 -9.079 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -1.843 4.606 -11.172 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -3.180 4.822 -10.017 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -1.976 6.114 -10.236 1.00 0.00 H new ATOM 0 HD21 LEU B 17 0.491 4.296 -10.337 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.358 5.802 -9.398 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.818 4.285 -8.588 1.00 0.00 H new ATOM 575 N VAL B 18 -3.547 2.427 -6.857 1.00 0.00 N ATOM 576 CA VAL B 18 -3.857 1.001 -7.156 1.00 0.00 C ATOM 577 C VAL B 18 -5.332 0.722 -6.868 1.00 0.00 C ATOM 578 O VAL B 18 -5.971 -0.057 -7.546 1.00 0.00 O ATOM 579 CB VAL B 18 -2.987 0.090 -6.285 1.00 0.00 C ATOM 580 CG1 VAL B 18 -1.547 0.593 -6.288 1.00 0.00 C ATOM 581 CG2 VAL B 18 -3.510 0.094 -4.851 1.00 0.00 C ATOM 0 H VAL B 18 -3.402 2.644 -5.871 1.00 0.00 H new ATOM 0 HA VAL B 18 -3.650 0.803 -8.208 1.00 0.00 H new ATOM 0 HB VAL B 18 -3.023 -0.922 -6.688 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -0.933 -0.059 -5.667 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -1.163 0.590 -7.308 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -1.515 1.608 -5.891 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -2.888 -0.555 -4.235 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -3.478 1.109 -4.455 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -4.538 -0.269 -4.838 1.00 0.00 H new ATOM 591 N CYS B 19 -5.875 1.343 -5.860 1.00 0.00 N ATOM 592 CA CYS B 19 -7.305 1.101 -5.522 1.00 0.00 C ATOM 593 C CYS B 19 -8.192 2.124 -6.234 1.00 0.00 C ATOM 594 O CYS B 19 -9.003 1.780 -7.072 1.00 0.00 O ATOM 595 CB CYS B 19 -7.493 1.229 -4.011 1.00 0.00 C ATOM 596 SG CYS B 19 -6.260 0.208 -3.168 1.00 0.00 S ATOM 0 H CYS B 19 -5.392 2.007 -5.256 1.00 0.00 H new ATOM 0 HA CYS B 19 -7.587 0.099 -5.847 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -7.389 2.271 -3.707 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -8.498 0.913 -3.730 1.00 0.00 H new ATOM 601 N GLY B 20 -8.054 3.377 -5.901 1.00 0.00 N ATOM 602 CA GLY B 20 -8.897 4.417 -6.552 1.00 0.00 C ATOM 603 C GLY B 20 -10.276 4.432 -5.892 1.00 0.00 C ATOM 604 O GLY B 20 -10.413 4.740 -4.724 1.00 0.00 O ATOM 0 H GLY B 20 -7.394 3.725 -5.206 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -8.425 5.395 -6.459 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -8.993 4.210 -7.618 1.00 0.00 H new ATOM 608 N GLU B 21 -11.300 4.099 -6.628 1.00 0.00 N ATOM 609 CA GLU B 21 -12.669 4.094 -6.041 1.00 0.00 C ATOM 610 C GLU B 21 -12.840 2.865 -5.145 1.00 0.00 C ATOM 611 O GLU B 21 -13.690 2.833 -4.276 1.00 0.00 O ATOM 612 CB GLU B 21 -13.705 4.052 -7.165 1.00 0.00 C ATOM 613 CG GLU B 21 -14.434 5.396 -7.235 1.00 0.00 C ATOM 614 CD GLU B 21 -15.291 5.446 -8.501 1.00 0.00 C ATOM 615 OE1 GLU B 21 -14.850 4.926 -9.512 1.00 0.00 O ATOM 616 OE2 GLU B 21 -16.375 6.002 -8.437 1.00 0.00 O ATOM 0 H GLU B 21 -11.248 3.830 -7.611 1.00 0.00 H new ATOM 0 HA GLU B 21 -12.811 4.997 -5.447 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -13.217 3.840 -8.116 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -14.419 3.248 -6.987 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -15.061 5.528 -6.353 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -13.713 6.213 -7.239 1.00 0.00 H new ATOM 623 N ARG B 22 -12.040 1.853 -5.346 1.00 0.00 N ATOM 624 CA ARG B 22 -12.159 0.633 -4.508 1.00 0.00 C ATOM 625 C ARG B 22 -11.732 0.953 -3.073 1.00 0.00 C ATOM 626 O ARG B 22 -11.877 0.144 -2.178 1.00 0.00 O ATOM 627 CB ARG B 22 -11.251 -0.454 -5.080 1.00 0.00 C ATOM 628 CG ARG B 22 -11.706 -1.815 -4.564 1.00 0.00 C ATOM 629 CD ARG B 22 -13.027 -2.199 -5.234 1.00 0.00 C ATOM 630 NE ARG B 22 -12.811 -3.383 -6.110 1.00 0.00 N ATOM 631 CZ ARG B 22 -13.432 -4.502 -5.859 1.00 0.00 C ATOM 632 NH1 ARG B 22 -14.674 -4.484 -5.456 1.00 0.00 N ATOM 633 NH2 ARG B 22 -12.811 -5.639 -6.008 1.00 0.00 N ATOM 0 H ARG B 22 -11.309 1.822 -6.057 1.00 0.00 H new ATOM 0 HA ARG B 22 -13.193 0.287 -4.506 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -11.285 -0.436 -6.169 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -10.217 -0.270 -4.790 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -10.947 -2.568 -4.775 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -11.831 -1.782 -3.482 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -13.779 -2.425 -4.478 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -13.406 -1.363 -5.821 1.00 0.00 H new ATOM 0 HE ARG B 22 -12.177 -3.319 -6.907 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -15.159 -3.594 -5.337 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -15.159 -5.359 -5.260 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -11.840 -5.653 -6.321 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -13.296 -6.515 -5.812 1.00 0.00 H new ATOM 647 N GLY B 23 -11.203 2.125 -2.847 1.00 0.00 N ATOM 648 CA GLY B 23 -10.766 2.488 -1.469 1.00 0.00 C ATOM 649 C GLY B 23 -9.703 1.494 -0.996 1.00 0.00 C ATOM 650 O GLY B 23 -9.618 0.385 -1.485 1.00 0.00 O ATOM 0 H GLY B 23 -11.055 2.845 -3.555 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -10.363 3.501 -1.458 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -11.619 2.476 -0.790 1.00 0.00 H new ATOM 654 N PHE B 24 -8.888 1.881 -0.053 1.00 0.00 N ATOM 655 CA PHE B 24 -7.830 0.955 0.443 1.00 0.00 C ATOM 656 C PHE B 24 -8.074 0.631 1.919 1.00 0.00 C ATOM 657 O PHE B 24 -9.031 1.083 2.516 1.00 0.00 O ATOM 658 CB PHE B 24 -6.455 1.611 0.287 1.00 0.00 C ATOM 659 CG PHE B 24 -6.583 3.114 0.397 1.00 0.00 C ATOM 660 CD1 PHE B 24 -6.773 3.713 1.650 1.00 0.00 C ATOM 661 CD2 PHE B 24 -6.506 3.908 -0.755 1.00 0.00 C ATOM 662 CE1 PHE B 24 -6.886 5.107 1.750 1.00 0.00 C ATOM 663 CE2 PHE B 24 -6.616 5.301 -0.654 1.00 0.00 C ATOM 664 CZ PHE B 24 -6.806 5.901 0.598 1.00 0.00 C ATOM 0 H PHE B 24 -8.909 2.797 0.395 1.00 0.00 H new ATOM 0 HA PHE B 24 -7.862 0.034 -0.139 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.776 1.239 1.054 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -6.023 1.344 -0.678 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.832 3.101 2.538 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.362 3.446 -1.721 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -7.035 5.569 2.715 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -6.554 5.913 -1.542 1.00 0.00 H new ATOM 0 HZ PHE B 24 -6.891 6.975 0.675 1.00 0.00 H new ATOM 674 N PHE B 25 -7.213 -0.154 2.512 1.00 0.00 N ATOM 675 CA PHE B 25 -7.391 -0.512 3.948 1.00 0.00 C ATOM 676 C PHE B 25 -6.150 -0.091 4.739 1.00 0.00 C ATOM 677 O PHE B 25 -5.511 -0.897 5.386 1.00 0.00 O ATOM 678 CB PHE B 25 -7.585 -2.024 4.077 1.00 0.00 C ATOM 679 CG PHE B 25 -8.281 -2.335 5.381 1.00 0.00 C ATOM 680 CD1 PHE B 25 -9.626 -1.984 5.559 1.00 0.00 C ATOM 681 CD2 PHE B 25 -7.582 -2.974 6.414 1.00 0.00 C ATOM 682 CE1 PHE B 25 -10.272 -2.271 6.769 1.00 0.00 C ATOM 683 CE2 PHE B 25 -8.227 -3.262 7.624 1.00 0.00 C ATOM 684 CZ PHE B 25 -9.572 -2.910 7.802 1.00 0.00 C ATOM 0 H PHE B 25 -6.394 -0.563 2.062 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.266 0.004 4.343 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.175 -2.398 3.240 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -6.620 -2.529 4.038 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -10.165 -1.492 4.763 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -6.545 -3.245 6.277 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -11.308 -2.000 6.906 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -7.688 -3.755 8.419 1.00 0.00 H new ATOM 0 HZ PHE B 25 -10.069 -3.131 8.735 1.00 0.00 H new ATOM 694 N TYR B 26 -5.804 1.165 4.693 1.00 0.00 N ATOM 695 CA TYR B 26 -4.606 1.638 5.444 1.00 0.00 C ATOM 696 C TYR B 26 -4.805 1.371 6.938 1.00 0.00 C ATOM 697 O TYR B 26 -5.758 1.825 7.539 1.00 0.00 O ATOM 698 CB TYR B 26 -4.428 3.139 5.204 1.00 0.00 C ATOM 699 CG TYR B 26 -3.210 3.640 5.944 1.00 0.00 C ATOM 700 CD1 TYR B 26 -2.105 2.799 6.136 1.00 0.00 C ATOM 701 CD2 TYR B 26 -3.185 4.952 6.435 1.00 0.00 C ATOM 702 CE1 TYR B 26 -0.976 3.272 6.820 1.00 0.00 C ATOM 703 CE2 TYR B 26 -2.057 5.424 7.119 1.00 0.00 C ATOM 704 CZ TYR B 26 -0.953 4.584 7.311 1.00 0.00 C ATOM 705 OH TYR B 26 0.158 5.048 7.985 1.00 0.00 O ATOM 0 H TYR B 26 -6.299 1.886 4.168 1.00 0.00 H new ATOM 0 HA TYR B 26 -3.718 1.107 5.101 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.321 3.335 4.137 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.315 3.677 5.540 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -2.123 1.788 5.757 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -4.036 5.600 6.286 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -0.124 2.625 6.968 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -2.039 6.435 7.498 1.00 0.00 H new ATOM 0 HH TYR B 26 0.011 5.978 8.257 1.00 0.00 H new ATOM 715 N THR B 27 -3.913 0.633 7.541 1.00 0.00 N ATOM 716 CA THR B 27 -4.048 0.331 8.994 1.00 0.00 C ATOM 717 C THR B 27 -3.074 1.207 9.783 1.00 0.00 C ATOM 718 O THR B 27 -1.920 1.344 9.425 1.00 0.00 O ATOM 719 CB THR B 27 -3.726 -1.146 9.238 1.00 0.00 C ATOM 720 OG1 THR B 27 -2.398 -1.415 8.812 1.00 0.00 O ATOM 721 CG2 THR B 27 -4.703 -2.020 8.450 1.00 0.00 C ATOM 0 H THR B 27 -3.095 0.225 7.089 1.00 0.00 H new ATOM 0 HA THR B 27 -5.068 0.537 9.320 1.00 0.00 H new ATOM 0 HB THR B 27 -3.820 -1.368 10.301 1.00 0.00 H new ATOM 0 HG1 THR B 27 -1.876 -0.586 8.825 1.00 0.00 H new ATOM 0 HG21 THR B 27 -4.473 -3.071 8.624 1.00 0.00 H new ATOM 0 HG22 THR B 27 -5.722 -1.812 8.777 1.00 0.00 H new ATOM 0 HG23 THR B 27 -4.611 -1.800 7.386 1.00 0.00 H new