USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=11 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 -92:sc= 1.23 USER MOD Set 1.2: A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -1.54! C(o=-1.5!,f=-3.5!) USER MOD Single : A 12 SER OG : rot -86:sc= 0.141 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -1! C(o=-1!,f=-2.4!) USER MOD Single : A 18 ASN :FLIP amide:sc= 0.966 F(o=-0.74,f=0.97) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS :FLIP no HD1:sc= -3.12! C(o=-5.9!,f=-3.1!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.13 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N GLU A 4 3.699 -1.515 8.162 1.00 0.00 N ATOM 43 CA GLU A 4 4.878 -2.166 8.782 1.00 0.00 C ATOM 44 C GLU A 4 5.527 -3.122 7.767 1.00 0.00 C ATOM 45 O GLU A 4 6.728 -3.302 7.753 1.00 0.00 O ATOM 46 CB GLU A 4 4.388 -2.914 10.027 1.00 0.00 C ATOM 47 CG GLU A 4 5.154 -4.221 10.219 1.00 0.00 C ATOM 48 CD GLU A 4 5.190 -4.582 11.706 1.00 0.00 C ATOM 49 OE1 GLU A 4 5.584 -3.736 12.492 1.00 0.00 O ATOM 50 OE2 GLU A 4 4.822 -5.698 12.033 1.00 0.00 O ATOM 0 HA GLU A 4 5.633 -1.435 9.072 1.00 0.00 H new ATOM 0 HB2 GLU A 4 4.513 -2.283 10.907 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.322 -3.124 9.933 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.677 -5.020 9.652 1.00 0.00 H new ATOM 0 HG3 GLU A 4 6.169 -4.119 9.835 1.00 0.00 H new ATOM 57 N GLN A 5 4.743 -3.730 6.918 1.00 0.00 N ATOM 58 CA GLN A 5 5.321 -4.664 5.907 1.00 0.00 C ATOM 59 C GLN A 5 5.554 -3.902 4.598 1.00 0.00 C ATOM 60 O GLN A 5 6.496 -4.158 3.874 1.00 0.00 O ATOM 61 CB GLN A 5 4.346 -5.821 5.666 1.00 0.00 C ATOM 62 CG GLN A 5 5.125 -7.134 5.542 1.00 0.00 C ATOM 63 CD GLN A 5 5.869 -7.410 6.850 1.00 0.00 C ATOM 64 OE1 GLN A 5 6.932 -6.870 7.084 1.00 0.00 O ATOM 65 NE2 GLN A 5 5.353 -8.237 7.719 1.00 0.00 N ATOM 0 H GLN A 5 3.730 -3.621 6.880 1.00 0.00 H new ATOM 0 HA GLN A 5 6.268 -5.064 6.270 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.633 -5.886 6.488 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.770 -5.641 4.758 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.443 -7.954 5.319 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.832 -7.073 4.715 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.461 -8.691 7.524 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.842 -8.429 8.593 1.00 0.00 H new ATOM 74 N CYS A 6 4.704 -2.958 4.302 1.00 0.00 N ATOM 75 CA CYS A 6 4.852 -2.154 3.065 1.00 0.00 C ATOM 76 C CYS A 6 5.665 -0.901 3.400 1.00 0.00 C ATOM 77 O CYS A 6 5.664 0.070 2.670 1.00 0.00 O ATOM 78 CB CYS A 6 3.455 -1.742 2.588 1.00 0.00 C ATOM 79 SG CYS A 6 2.626 -3.131 1.772 1.00 0.00 S ATOM 0 H CYS A 6 3.900 -2.709 4.878 1.00 0.00 H new ATOM 0 HA CYS A 6 5.356 -2.726 2.286 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.860 -1.404 3.436 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.533 -0.902 1.898 1.00 0.00 H new ATOM 84 N CYS A 7 6.344 -0.914 4.518 1.00 0.00 N ATOM 85 CA CYS A 7 7.143 0.276 4.929 1.00 0.00 C ATOM 86 C CYS A 7 8.519 -0.160 5.449 1.00 0.00 C ATOM 87 O CYS A 7 9.483 0.575 5.355 1.00 0.00 O ATOM 88 CB CYS A 7 6.392 1.031 6.025 1.00 0.00 C ATOM 89 SG CYS A 7 7.323 2.517 6.477 1.00 0.00 S ATOM 0 H CYS A 7 6.379 -1.701 5.166 1.00 0.00 H new ATOM 0 HA CYS A 7 7.287 0.926 4.066 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.396 1.304 5.677 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.260 0.391 6.898 1.00 0.00 H new ATOM 94 N THR A 8 8.630 -1.344 5.993 1.00 0.00 N ATOM 95 CA THR A 8 9.953 -1.802 6.503 1.00 0.00 C ATOM 96 C THR A 8 10.681 -2.559 5.391 1.00 0.00 C ATOM 97 O THR A 8 11.891 -2.675 5.388 1.00 0.00 O ATOM 98 CB THR A 8 9.746 -2.725 7.705 1.00 0.00 C ATOM 99 OG1 THR A 8 9.197 -3.959 7.261 1.00 0.00 O ATOM 100 CG2 THR A 8 8.787 -2.065 8.697 1.00 0.00 C ATOM 0 H THR A 8 7.865 -2.009 6.105 1.00 0.00 H new ATOM 0 HA THR A 8 10.548 -0.942 6.811 1.00 0.00 H new ATOM 0 HB THR A 8 10.703 -2.907 8.195 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.219 -3.915 7.301 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.640 -2.723 9.553 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.208 -1.118 9.035 1.00 0.00 H new ATOM 0 HG23 THR A 8 7.829 -1.883 8.210 1.00 0.00 H new ATOM 108 N SER A 9 9.947 -3.067 4.440 1.00 0.00 N ATOM 109 CA SER A 9 10.585 -3.810 3.315 1.00 0.00 C ATOM 110 C SER A 9 10.156 -3.167 1.989 1.00 0.00 C ATOM 111 O SER A 9 10.547 -2.058 1.683 1.00 0.00 O ATOM 112 CB SER A 9 10.165 -5.285 3.360 1.00 0.00 C ATOM 113 OG SER A 9 10.433 -5.810 4.653 1.00 0.00 O ATOM 0 H SER A 9 8.930 -3.000 4.393 1.00 0.00 H new ATOM 0 HA SER A 9 11.670 -3.761 3.404 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.104 -5.380 3.129 1.00 0.00 H new ATOM 0 HB3 SER A 9 10.708 -5.853 2.605 1.00 0.00 H new ATOM 0 HG SER A 9 10.164 -6.752 4.686 1.00 0.00 H new ATOM 119 N ILE A 10 9.359 -3.836 1.197 1.00 0.00 N ATOM 120 CA ILE A 10 8.929 -3.231 -0.092 1.00 0.00 C ATOM 121 C ILE A 10 7.472 -3.611 -0.379 1.00 0.00 C ATOM 122 O ILE A 10 6.932 -4.532 0.199 1.00 0.00 O ATOM 123 CB ILE A 10 9.831 -3.754 -1.217 1.00 0.00 C ATOM 124 CG1 ILE A 10 11.116 -2.932 -1.262 1.00 0.00 C ATOM 125 CG2 ILE A 10 9.111 -3.639 -2.561 1.00 0.00 C ATOM 126 CD1 ILE A 10 12.144 -3.541 -0.308 1.00 0.00 C ATOM 0 H ILE A 10 8.991 -4.768 1.387 1.00 0.00 H new ATOM 0 HA ILE A 10 9.009 -2.146 -0.033 1.00 0.00 H new ATOM 0 HB ILE A 10 10.069 -4.800 -1.025 1.00 0.00 H new ATOM 0 HG12 ILE A 10 11.513 -2.913 -2.277 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.910 -1.899 -0.981 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.759 -4.013 -3.354 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.194 -4.228 -2.534 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.866 -2.595 -2.754 1.00 0.00 H new ATOM 0 HD11 ILE A 10 13.062 -2.954 -0.340 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.746 -3.537 0.707 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.358 -4.566 -0.610 1.00 0.00 H new ATOM 138 N CYS A 11 6.843 -2.912 -1.285 1.00 0.00 N ATOM 139 CA CYS A 11 5.430 -3.235 -1.634 1.00 0.00 C ATOM 140 C CYS A 11 5.115 -2.689 -3.027 1.00 0.00 C ATOM 141 O CYS A 11 5.118 -1.496 -3.259 1.00 0.00 O ATOM 142 CB CYS A 11 4.488 -2.638 -0.593 1.00 0.00 C ATOM 143 SG CYS A 11 4.033 -3.947 0.577 1.00 0.00 S ATOM 0 H CYS A 11 7.248 -2.130 -1.799 1.00 0.00 H new ATOM 0 HA CYS A 11 5.291 -4.316 -1.640 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.972 -1.813 -0.071 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.598 -2.232 -1.074 1.00 0.00 H new ATOM 148 N SER A 12 4.865 -3.570 -3.960 1.00 0.00 N ATOM 149 CA SER A 12 4.573 -3.137 -5.356 1.00 0.00 C ATOM 150 C SER A 12 3.127 -2.671 -5.483 1.00 0.00 C ATOM 151 O SER A 12 2.275 -2.975 -4.672 1.00 0.00 O ATOM 152 CB SER A 12 4.809 -4.313 -6.305 1.00 0.00 C ATOM 153 OG SER A 12 4.689 -5.531 -5.583 1.00 0.00 O ATOM 0 H SER A 12 4.851 -4.579 -3.812 1.00 0.00 H new ATOM 0 HA SER A 12 5.232 -2.307 -5.612 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.086 -4.288 -7.121 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.799 -4.239 -6.754 1.00 0.00 H new ATOM 0 HG SER A 12 5.550 -5.754 -5.172 1.00 0.00 H new ATOM 159 N LEU A 13 2.863 -1.924 -6.512 1.00 0.00 N ATOM 160 CA LEU A 13 1.495 -1.394 -6.758 1.00 0.00 C ATOM 161 C LEU A 13 0.477 -2.527 -6.904 1.00 0.00 C ATOM 162 O LEU A 13 -0.712 -2.288 -6.957 1.00 0.00 O ATOM 163 CB LEU A 13 1.517 -0.585 -8.055 1.00 0.00 C ATOM 164 CG LEU A 13 1.620 -1.550 -9.239 1.00 0.00 C ATOM 165 CD1 LEU A 13 1.367 -0.802 -10.537 1.00 0.00 C ATOM 166 CD2 LEU A 13 3.015 -2.175 -9.284 1.00 0.00 C ATOM 0 H LEU A 13 3.554 -1.651 -7.211 1.00 0.00 H new ATOM 0 HA LEU A 13 1.202 -0.775 -5.910 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.613 0.019 -8.138 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.362 0.104 -8.055 1.00 0.00 H new ATOM 0 HG LEU A 13 0.874 -2.335 -9.118 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.442 -1.494 -11.376 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.369 -0.364 -10.516 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.108 -0.011 -10.652 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.080 -2.860 -10.129 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.762 -1.389 -9.396 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.199 -2.722 -8.359 1.00 0.00 H new ATOM 178 N TYR A 14 0.905 -3.754 -6.974 1.00 0.00 N ATOM 179 CA TYR A 14 -0.086 -4.846 -7.122 1.00 0.00 C ATOM 180 C TYR A 14 -0.215 -5.498 -5.770 1.00 0.00 C ATOM 181 O TYR A 14 -1.275 -5.918 -5.349 1.00 0.00 O ATOM 182 CB TYR A 14 0.395 -5.833 -8.196 1.00 0.00 C ATOM 183 CG TYR A 14 -0.166 -7.213 -7.936 1.00 0.00 C ATOM 184 CD1 TYR A 14 -1.524 -7.474 -8.162 1.00 0.00 C ATOM 185 CD2 TYR A 14 0.676 -8.232 -7.470 1.00 0.00 C ATOM 186 CE1 TYR A 14 -2.040 -8.754 -7.920 1.00 0.00 C ATOM 187 CE2 TYR A 14 0.159 -9.512 -7.229 1.00 0.00 C ATOM 188 CZ TYR A 14 -1.199 -9.773 -7.454 1.00 0.00 C ATOM 189 OH TYR A 14 -1.707 -11.035 -7.217 1.00 0.00 O ATOM 0 H TYR A 14 1.882 -4.043 -6.936 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.060 -4.478 -7.446 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.084 -5.487 -9.182 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.484 -5.872 -8.201 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.172 -6.689 -8.522 1.00 0.00 H new ATOM 0 HD2 TYR A 14 1.723 -8.031 -7.297 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -3.087 -8.955 -8.093 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.807 -10.297 -6.870 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.990 -11.622 -6.899 1.00 0.00 H new ATOM 199 N GLN A 15 0.858 -5.511 -5.066 1.00 0.00 N ATOM 200 CA GLN A 15 0.844 -6.046 -3.704 1.00 0.00 C ATOM 201 C GLN A 15 0.038 -5.060 -2.874 1.00 0.00 C ATOM 202 O GLN A 15 -0.677 -5.411 -1.956 1.00 0.00 O ATOM 203 CB GLN A 15 2.281 -6.077 -3.217 1.00 0.00 C ATOM 204 CG GLN A 15 2.861 -7.481 -3.376 1.00 0.00 C ATOM 205 CD GLN A 15 2.033 -8.481 -2.566 1.00 0.00 C ATOM 206 OE1 GLN A 15 1.050 -9.005 -3.050 1.00 0.00 O ATOM 207 NE2 GLN A 15 2.393 -8.771 -1.346 1.00 0.00 N ATOM 0 H GLN A 15 1.764 -5.166 -5.384 1.00 0.00 H new ATOM 0 HA GLN A 15 0.415 -7.046 -3.640 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.880 -5.362 -3.782 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.325 -5.774 -2.171 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.864 -7.766 -4.428 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.897 -7.496 -3.039 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.219 -8.331 -0.940 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.849 -9.438 -0.799 1.00 0.00 H new ATOM 216 N LEU A 16 0.134 -3.815 -3.246 1.00 0.00 N ATOM 217 CA LEU A 16 -0.621 -2.750 -2.556 1.00 0.00 C ATOM 218 C LEU A 16 -2.024 -2.736 -3.134 1.00 0.00 C ATOM 219 O LEU A 16 -2.970 -2.289 -2.517 1.00 0.00 O ATOM 220 CB LEU A 16 0.086 -1.426 -2.811 1.00 0.00 C ATOM 221 CG LEU A 16 1.483 -1.510 -2.198 1.00 0.00 C ATOM 222 CD1 LEU A 16 2.188 -0.162 -2.311 1.00 0.00 C ATOM 223 CD2 LEU A 16 1.359 -1.909 -0.726 1.00 0.00 C ATOM 0 H LEU A 16 0.718 -3.491 -4.017 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.675 -2.917 -1.480 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.151 -1.229 -3.881 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.475 -0.603 -2.369 1.00 0.00 H new ATOM 0 HG LEU A 16 2.070 -2.256 -2.734 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.183 -0.234 -1.871 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.275 0.116 -3.361 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.611 0.596 -1.782 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.352 -1.971 -0.281 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.770 -1.162 -0.195 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.867 -2.879 -0.652 1.00 0.00 H new ATOM 235 N GLU A 17 -2.160 -3.259 -4.318 1.00 0.00 N ATOM 236 CA GLU A 17 -3.489 -3.326 -4.952 1.00 0.00 C ATOM 237 C GLU A 17 -4.321 -4.368 -4.207 1.00 0.00 C ATOM 238 O GLU A 17 -5.536 -4.353 -4.239 1.00 0.00 O ATOM 239 CB GLU A 17 -3.314 -3.747 -6.409 1.00 0.00 C ATOM 240 CG GLU A 17 -4.672 -3.764 -7.110 1.00 0.00 C ATOM 241 CD GLU A 17 -4.506 -4.326 -8.522 1.00 0.00 C ATOM 242 OE1 GLU A 17 -3.541 -3.961 -9.174 1.00 0.00 O ATOM 243 OE2 GLU A 17 -5.344 -5.113 -8.928 1.00 0.00 O ATOM 0 H GLU A 17 -1.396 -3.645 -4.873 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.989 -2.358 -4.913 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.640 -3.057 -6.918 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.856 -4.735 -6.459 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.378 -4.373 -6.545 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.084 -2.756 -7.154 1.00 0.00 H new ATOM 250 N ASN A 18 -3.667 -5.280 -3.531 1.00 0.00 N ATOM 251 CA ASN A 18 -4.419 -6.330 -2.786 1.00 0.00 C ATOM 252 C ASN A 18 -5.075 -5.722 -1.544 1.00 0.00 C ATOM 253 O ASN A 18 -5.769 -6.395 -0.809 1.00 0.00 O ATOM 254 CB ASN A 18 -3.457 -7.440 -2.360 1.00 0.00 C ATOM 255 CG ASN A 18 -3.166 -8.350 -3.554 1.00 0.00 C ATOM 256 OD1 ASN A 18 -3.706 -9.537 -3.601 1.00 0.00 O flip ATOM 257 ND2 ASN A 18 -2.440 -7.977 -4.455 1.00 0.00 N flip ATOM 0 H ASN A 18 -2.651 -5.341 -3.464 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.192 -6.742 -3.434 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.530 -7.008 -1.984 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.891 -8.019 -1.545 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.018 -7.049 -4.419 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.253 -8.592 -5.247 1.00 0.00 H new ATOM 264 N TYR A 19 -4.861 -4.458 -1.296 1.00 0.00 N ATOM 265 CA TYR A 19 -5.477 -3.828 -0.093 1.00 0.00 C ATOM 266 C TYR A 19 -6.649 -2.934 -0.505 1.00 0.00 C ATOM 267 O TYR A 19 -6.979 -1.982 0.174 1.00 0.00 O ATOM 268 CB TYR A 19 -4.431 -2.985 0.636 1.00 0.00 C ATOM 269 CG TYR A 19 -3.382 -3.894 1.229 1.00 0.00 C ATOM 270 CD1 TYR A 19 -3.626 -4.549 2.444 1.00 0.00 C ATOM 271 CD2 TYR A 19 -2.166 -4.085 0.563 1.00 0.00 C ATOM 272 CE1 TYR A 19 -2.652 -5.395 2.991 1.00 0.00 C ATOM 273 CE2 TYR A 19 -1.192 -4.930 1.108 1.00 0.00 C ATOM 274 CZ TYR A 19 -1.434 -5.586 2.323 1.00 0.00 C ATOM 275 OH TYR A 19 -0.476 -6.420 2.860 1.00 0.00 O ATOM 0 H TYR A 19 -4.290 -3.838 -1.870 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.843 -4.614 0.567 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.969 -2.280 -0.055 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.905 -2.397 1.422 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.564 -4.402 2.958 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.979 -3.580 -0.373 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.839 -5.900 3.927 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.254 -5.076 0.593 1.00 0.00 H new ATOM 0 HH TYR A 19 0.307 -6.441 2.271 1.00 0.00 H new ATOM 285 N CYS A 20 -7.286 -3.226 -1.606 1.00 0.00 N ATOM 286 CA CYS A 20 -8.433 -2.378 -2.036 1.00 0.00 C ATOM 287 C CYS A 20 -9.751 -3.046 -1.637 1.00 0.00 C ATOM 288 O CYS A 20 -9.841 -4.253 -1.529 1.00 0.00 O ATOM 289 CB CYS A 20 -8.387 -2.182 -3.551 1.00 0.00 C ATOM 290 SG CYS A 20 -6.717 -1.684 -4.031 1.00 0.00 S ATOM 0 H CYS A 20 -7.064 -4.008 -2.222 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.365 -1.406 -1.547 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.665 -3.106 -4.059 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.108 -1.423 -3.854 1.00 0.00 H new ATOM 349 N ASN B 3 11.256 -1.269 -6.504 1.00 0.00 N ATOM 350 CA ASN B 3 11.554 -2.154 -5.345 1.00 0.00 C ATOM 351 C ASN B 3 11.935 -1.300 -4.138 1.00 0.00 C ATOM 352 O ASN B 3 13.011 -1.426 -3.586 1.00 0.00 O ATOM 353 CB ASN B 3 12.717 -3.073 -5.701 1.00 0.00 C ATOM 354 CG ASN B 3 12.226 -4.521 -5.773 1.00 0.00 C ATOM 355 OD1 ASN B 3 12.685 -5.367 -5.032 1.00 0.00 O ATOM 356 ND2 ASN B 3 11.306 -4.844 -6.641 1.00 0.00 N ATOM 0 HA ASN B 3 10.674 -2.751 -5.105 1.00 0.00 H new ATOM 0 HB2 ASN B 3 13.148 -2.777 -6.657 1.00 0.00 H new ATOM 0 HB3 ASN B 3 13.506 -2.983 -4.954 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.973 -5.806 -6.697 1.00 0.00 H new ATOM 0 HD22 ASN B 3 10.920 -4.134 -7.263 1.00 0.00 H new ATOM 363 N GLN B 4 11.065 -0.423 -3.734 1.00 0.00 N ATOM 364 CA GLN B 4 11.372 0.453 -2.574 1.00 0.00 C ATOM 365 C GLN B 4 10.316 0.273 -1.479 1.00 0.00 C ATOM 366 O GLN B 4 9.285 -0.347 -1.679 1.00 0.00 O ATOM 367 CB GLN B 4 11.375 1.910 -3.037 1.00 0.00 C ATOM 368 CG GLN B 4 11.887 2.797 -1.907 1.00 0.00 C ATOM 369 CD GLN B 4 12.512 4.062 -2.495 1.00 0.00 C ATOM 370 OE1 GLN B 4 13.717 4.213 -2.500 1.00 0.00 O ATOM 371 NE2 GLN B 4 11.736 4.984 -2.995 1.00 0.00 N ATOM 0 H GLN B 4 10.150 -0.274 -4.159 1.00 0.00 H new ATOM 0 HA GLN B 4 12.349 0.184 -2.171 1.00 0.00 H new ATOM 0 HB2 GLN B 4 12.007 2.022 -3.918 1.00 0.00 H new ATOM 0 HB3 GLN B 4 10.369 2.214 -3.326 1.00 0.00 H new ATOM 0 HG2 GLN B 4 11.068 3.061 -1.238 1.00 0.00 H new ATOM 0 HG3 GLN B 4 12.624 2.257 -1.312 1.00 0.00 H new ATOM 0 HE21 GLN B 4 10.724 4.856 -2.990 1.00 0.00 H new ATOM 0 HE22 GLN B 4 12.141 5.832 -3.390 1.00 0.00 H new ATOM 380 N HIS B 5 10.571 0.817 -0.318 1.00 0.00 N ATOM 381 CA HIS B 5 9.596 0.693 0.800 1.00 0.00 C ATOM 382 C HIS B 5 8.545 1.799 0.667 1.00 0.00 C ATOM 383 O HIS B 5 8.603 2.616 -0.230 1.00 0.00 O ATOM 384 CB HIS B 5 10.319 0.831 2.149 1.00 0.00 C ATOM 385 CG HIS B 5 11.780 0.489 2.001 1.00 0.00 C ATOM 386 ND1 HIS B 5 12.425 -0.377 1.160 1.00 0.00 N flip ATOM 387 CD2 HIS B 5 12.739 1.080 2.796 1.00 0.00 C flip ATOM 388 CE1 HIS B 5 13.778 -0.330 1.426 1.00 0.00 C flip ATOM 389 NE2 HIS B 5 13.919 0.566 2.424 1.00 0.00 N flip ATOM 0 H HIS B 5 11.416 1.343 -0.097 1.00 0.00 H new ATOM 0 HA HIS B 5 9.116 -0.285 0.756 1.00 0.00 H new ATOM 0 HB2 HIS B 5 10.214 1.850 2.522 1.00 0.00 H new ATOM 0 HB3 HIS B 5 9.858 0.172 2.885 1.00 0.00 H new ATOM 0 HD2 HIS B 5 12.571 1.815 3.569 1.00 0.00 H new ATOM 0 HE1 HIS B 5 14.560 -0.893 0.938 1.00 0.00 H new ATOM 0 HE2 HIS B 5 14.813 0.821 2.844 1.00 0.00 H new ATOM 397 N LEU B 6 7.579 1.824 1.541 1.00 0.00 N ATOM 398 CA LEU B 6 6.517 2.869 1.452 1.00 0.00 C ATOM 399 C LEU B 6 6.183 3.396 2.848 1.00 0.00 C ATOM 400 O LEU B 6 6.587 2.844 3.848 1.00 0.00 O ATOM 401 CB LEU B 6 5.251 2.231 0.856 1.00 0.00 C ATOM 402 CG LEU B 6 4.742 2.958 -0.413 1.00 0.00 C ATOM 403 CD1 LEU B 6 5.892 3.639 -1.158 1.00 0.00 C ATOM 404 CD2 LEU B 6 4.097 1.930 -1.343 1.00 0.00 C ATOM 0 H LEU B 6 7.477 1.167 2.314 1.00 0.00 H new ATOM 0 HA LEU B 6 6.869 3.691 0.828 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.457 1.189 0.612 1.00 0.00 H new ATOM 0 HB3 LEU B 6 4.462 2.232 1.609 1.00 0.00 H new ATOM 0 HG LEU B 6 4.023 3.719 -0.112 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.504 4.141 -2.044 1.00 0.00 H new ATOM 0 HD12 LEU B 6 6.366 4.371 -0.504 1.00 0.00 H new ATOM 0 HD13 LEU B 6 6.626 2.890 -1.457 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.734 2.429 -2.241 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.834 1.176 -1.620 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.262 1.450 -0.832 1.00 0.00 H new ATOM 416 N CYS B 7 5.428 4.458 2.914 1.00 0.00 N ATOM 417 CA CYS B 7 5.044 5.024 4.235 1.00 0.00 C ATOM 418 C CYS B 7 4.528 6.452 4.049 1.00 0.00 C ATOM 419 O CYS B 7 5.018 7.202 3.226 1.00 0.00 O ATOM 420 CB CYS B 7 6.257 5.032 5.168 1.00 0.00 C ATOM 421 SG CYS B 7 5.922 3.966 6.594 1.00 0.00 S ATOM 0 H CYS B 7 5.060 4.959 2.106 1.00 0.00 H new ATOM 0 HA CYS B 7 4.259 4.410 4.675 1.00 0.00 H new ATOM 0 HB2 CYS B 7 7.141 4.681 4.637 1.00 0.00 H new ATOM 0 HB3 CYS B 7 6.468 6.048 5.501 1.00 0.00 H new ATOM 426 N GLY B 8 3.538 6.835 4.807 1.00 0.00 N ATOM 427 CA GLY B 8 2.988 8.214 4.678 1.00 0.00 C ATOM 428 C GLY B 8 2.232 8.348 3.355 1.00 0.00 C ATOM 429 O GLY B 8 1.619 7.413 2.879 1.00 0.00 O ATOM 0 H GLY B 8 3.086 6.252 5.511 1.00 0.00 H new ATOM 0 HA2 GLY B 8 2.320 8.429 5.512 1.00 0.00 H new ATOM 0 HA3 GLY B 8 3.797 8.944 4.721 1.00 0.00 H new ATOM 433 N SER B 9 2.266 9.510 2.760 1.00 0.00 N ATOM 434 CA SER B 9 1.545 9.709 1.471 1.00 0.00 C ATOM 435 C SER B 9 2.058 8.713 0.433 1.00 0.00 C ATOM 436 O SER B 9 1.364 8.360 -0.499 1.00 0.00 O ATOM 437 CB SER B 9 1.777 11.135 0.969 1.00 0.00 C ATOM 438 OG SER B 9 2.810 11.741 1.734 1.00 0.00 O ATOM 0 H SER B 9 2.762 10.329 3.111 1.00 0.00 H new ATOM 0 HA SER B 9 0.478 9.548 1.628 1.00 0.00 H new ATOM 0 HB2 SER B 9 2.051 11.121 -0.086 1.00 0.00 H new ATOM 0 HB3 SER B 9 0.859 11.716 1.053 1.00 0.00 H new ATOM 0 HG SER B 9 2.962 12.654 1.413 1.00 0.00 H new ATOM 444 N ASP B 10 3.266 8.253 0.588 1.00 0.00 N ATOM 445 CA ASP B 10 3.818 7.276 -0.391 1.00 0.00 C ATOM 446 C ASP B 10 2.980 5.998 -0.347 1.00 0.00 C ATOM 447 O ASP B 10 2.782 5.334 -1.347 1.00 0.00 O ATOM 448 CB ASP B 10 5.268 6.952 -0.028 1.00 0.00 C ATOM 449 CG ASP B 10 6.023 8.252 0.255 1.00 0.00 C ATOM 450 OD1 ASP B 10 5.961 8.716 1.382 1.00 0.00 O ATOM 451 OD2 ASP B 10 6.648 8.763 -0.660 1.00 0.00 O ATOM 0 H ASP B 10 3.895 8.510 1.349 1.00 0.00 H new ATOM 0 HA ASP B 10 3.786 7.701 -1.394 1.00 0.00 H new ATOM 0 HB2 ASP B 10 5.299 6.303 0.847 1.00 0.00 H new ATOM 0 HB3 ASP B 10 5.747 6.411 -0.844 1.00 0.00 H new ATOM 456 N LEU B 11 2.484 5.650 0.805 1.00 0.00 N ATOM 457 CA LEU B 11 1.662 4.417 0.913 1.00 0.00 C ATOM 458 C LEU B 11 0.250 4.699 0.406 1.00 0.00 C ATOM 459 O LEU B 11 -0.391 3.844 -0.169 1.00 0.00 O ATOM 460 CB LEU B 11 1.612 3.966 2.374 1.00 0.00 C ATOM 461 CG LEU B 11 1.034 2.549 2.472 1.00 0.00 C ATOM 462 CD1 LEU B 11 1.610 1.664 1.363 1.00 0.00 C ATOM 463 CD2 LEU B 11 1.405 1.954 3.829 1.00 0.00 C ATOM 0 H LEU B 11 2.612 6.166 1.676 1.00 0.00 H new ATOM 0 HA LEU B 11 2.106 3.626 0.309 1.00 0.00 H new ATOM 0 HB2 LEU B 11 2.614 3.988 2.803 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.001 4.657 2.955 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.049 2.596 2.363 1.00 0.00 H new ATOM 0 HD11 LEU B 11 1.192 0.661 1.444 1.00 0.00 H new ATOM 0 HD12 LEU B 11 1.355 2.086 0.391 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.694 1.614 1.464 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.998 0.946 3.908 1.00 0.00 H new ATOM 0 HD22 LEU B 11 2.490 1.916 3.925 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.992 2.575 4.624 1.00 0.00 H new ATOM 475 N VAL B 12 -0.244 5.889 0.601 1.00 0.00 N ATOM 476 CA VAL B 12 -1.614 6.199 0.108 1.00 0.00 C ATOM 477 C VAL B 12 -1.534 6.532 -1.382 1.00 0.00 C ATOM 478 O VAL B 12 -2.373 6.137 -2.162 1.00 0.00 O ATOM 479 CB VAL B 12 -2.208 7.377 0.903 1.00 0.00 C ATOM 480 CG1 VAL B 12 -1.588 7.407 2.296 1.00 0.00 C ATOM 481 CG2 VAL B 12 -1.921 8.712 0.204 1.00 0.00 C ATOM 0 H VAL B 12 0.236 6.654 1.076 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.267 5.338 0.250 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.287 7.239 0.967 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -2.006 8.239 2.862 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.806 6.472 2.812 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -0.508 7.531 2.211 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.351 9.527 0.786 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -0.844 8.855 0.121 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.364 8.704 -0.792 1.00 0.00 H new ATOM 491 N GLU B 13 -0.521 7.250 -1.784 1.00 0.00 N ATOM 492 CA GLU B 13 -0.385 7.596 -3.223 1.00 0.00 C ATOM 493 C GLU B 13 -0.353 6.303 -4.040 1.00 0.00 C ATOM 494 O GLU B 13 -0.854 6.241 -5.147 1.00 0.00 O ATOM 495 CB GLU B 13 0.906 8.393 -3.433 1.00 0.00 C ATOM 496 CG GLU B 13 2.112 7.453 -3.410 1.00 0.00 C ATOM 497 CD GLU B 13 3.382 8.242 -3.734 1.00 0.00 C ATOM 498 OE1 GLU B 13 3.725 9.120 -2.960 1.00 0.00 O ATOM 499 OE2 GLU B 13 3.992 7.955 -4.752 1.00 0.00 O ATOM 0 H GLU B 13 0.216 7.610 -1.178 1.00 0.00 H new ATOM 0 HA GLU B 13 -1.229 8.205 -3.547 1.00 0.00 H new ATOM 0 HB2 GLU B 13 0.865 8.922 -4.385 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.008 9.148 -2.653 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.202 6.985 -2.430 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.975 6.651 -4.135 1.00 0.00 H new ATOM 506 N ALA B 14 0.205 5.258 -3.489 1.00 0.00 N ATOM 507 CA ALA B 14 0.239 3.966 -4.220 1.00 0.00 C ATOM 508 C ALA B 14 -1.128 3.310 -4.066 1.00 0.00 C ATOM 509 O ALA B 14 -1.718 2.839 -5.018 1.00 0.00 O ATOM 510 CB ALA B 14 1.323 3.063 -3.626 1.00 0.00 C ATOM 0 H ALA B 14 0.637 5.247 -2.565 1.00 0.00 H new ATOM 0 HA ALA B 14 0.466 4.127 -5.274 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.344 2.116 -4.166 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.293 3.553 -3.714 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.105 2.876 -2.574 1.00 0.00 H new ATOM 516 N LEU B 15 -1.646 3.298 -2.869 1.00 0.00 N ATOM 517 CA LEU B 15 -2.981 2.700 -2.645 1.00 0.00 C ATOM 518 C LEU B 15 -4.017 3.494 -3.438 1.00 0.00 C ATOM 519 O LEU B 15 -4.810 2.942 -4.175 1.00 0.00 O ATOM 520 CB LEU B 15 -3.299 2.767 -1.154 1.00 0.00 C ATOM 521 CG LEU B 15 -2.457 1.718 -0.404 1.00 0.00 C ATOM 522 CD1 LEU B 15 -3.003 1.549 1.007 1.00 0.00 C ATOM 523 CD2 LEU B 15 -2.484 0.358 -1.129 1.00 0.00 C ATOM 0 H LEU B 15 -1.196 3.679 -2.037 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.998 1.661 -2.974 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.084 3.764 -0.770 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.361 2.583 -0.989 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.425 2.067 -0.370 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.409 0.807 1.541 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.951 2.502 1.534 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -4.040 1.217 0.958 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.881 -0.361 -0.575 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.511 -0.001 -1.191 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -2.079 0.474 -2.134 1.00 0.00 H new ATOM 535 N TYR B 16 -4.011 4.792 -3.303 1.00 0.00 N ATOM 536 CA TYR B 16 -4.987 5.618 -4.062 1.00 0.00 C ATOM 537 C TYR B 16 -4.906 5.249 -5.544 1.00 0.00 C ATOM 538 O TYR B 16 -5.872 5.351 -6.275 1.00 0.00 O ATOM 539 CB TYR B 16 -4.646 7.101 -3.898 1.00 0.00 C ATOM 540 CG TYR B 16 -5.748 7.794 -3.133 1.00 0.00 C ATOM 541 CD1 TYR B 16 -7.028 7.898 -3.694 1.00 0.00 C ATOM 542 CD2 TYR B 16 -5.491 8.336 -1.867 1.00 0.00 C ATOM 543 CE1 TYR B 16 -8.053 8.543 -2.988 1.00 0.00 C ATOM 544 CE2 TYR B 16 -6.516 8.982 -1.161 1.00 0.00 C ATOM 545 CZ TYR B 16 -7.797 9.085 -1.721 1.00 0.00 C ATOM 546 OH TYR B 16 -8.807 9.720 -1.027 1.00 0.00 O ATOM 0 H TYR B 16 -3.374 5.313 -2.701 1.00 0.00 H new ATOM 0 HA TYR B 16 -5.992 5.432 -3.683 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -3.699 7.210 -3.370 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -4.521 7.566 -4.876 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -7.225 7.481 -4.671 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -4.504 8.256 -1.435 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -9.040 8.622 -3.420 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -6.318 9.400 -0.185 1.00 0.00 H new ATOM 0 HH TYR B 16 -8.463 10.037 -0.166 1.00 0.00 H new ATOM 556 N LEU B 17 -3.754 4.829 -5.995 1.00 0.00 N ATOM 557 CA LEU B 17 -3.603 4.463 -7.432 1.00 0.00 C ATOM 558 C LEU B 17 -3.989 2.998 -7.630 1.00 0.00 C ATOM 559 O LEU B 17 -4.669 2.643 -8.572 1.00 0.00 O ATOM 560 CB LEU B 17 -2.140 4.661 -7.852 1.00 0.00 C ATOM 561 CG LEU B 17 -2.038 5.299 -9.250 1.00 0.00 C ATOM 562 CD1 LEU B 17 -3.253 4.937 -10.113 1.00 0.00 C ATOM 563 CD2 LEU B 17 -1.954 6.821 -9.102 1.00 0.00 C ATOM 0 H LEU B 17 -2.911 4.724 -5.430 1.00 0.00 H new ATOM 0 HA LEU B 17 -4.251 5.095 -8.039 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -1.633 5.294 -7.124 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -1.626 3.700 -7.851 1.00 0.00 H new ATOM 0 HG LEU B 17 -1.143 4.917 -9.742 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -3.154 5.401 -11.094 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -3.308 3.854 -10.228 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -4.162 5.298 -9.631 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -1.882 7.279 -10.088 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -2.848 7.187 -8.597 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -1.073 7.081 -8.515 1.00 0.00 H new ATOM 575 N VAL B 18 -3.552 2.146 -6.749 1.00 0.00 N ATOM 576 CA VAL B 18 -3.880 0.697 -6.879 1.00 0.00 C ATOM 577 C VAL B 18 -5.368 0.477 -6.605 1.00 0.00 C ATOM 578 O VAL B 18 -5.990 -0.401 -7.170 1.00 0.00 O ATOM 579 CB VAL B 18 -3.046 -0.114 -5.879 1.00 0.00 C ATOM 580 CG1 VAL B 18 -1.616 0.414 -5.864 1.00 0.00 C ATOM 581 CG2 VAL B 18 -3.638 0.017 -4.474 1.00 0.00 C ATOM 0 H VAL B 18 -2.979 2.389 -5.941 1.00 0.00 H new ATOM 0 HA VAL B 18 -3.649 0.367 -7.892 1.00 0.00 H new ATOM 0 HB VAL B 18 -3.054 -1.162 -6.180 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -1.023 -0.162 -5.154 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -1.183 0.319 -6.860 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -1.619 1.463 -5.568 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -3.039 -0.562 -3.771 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -3.636 1.065 -4.175 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -4.661 -0.358 -4.474 1.00 0.00 H new ATOM 591 N CYS B 19 -5.941 1.257 -5.733 1.00 0.00 N ATOM 592 CA CYS B 19 -7.384 1.079 -5.416 1.00 0.00 C ATOM 593 C CYS B 19 -8.217 2.147 -6.128 1.00 0.00 C ATOM 594 O CYS B 19 -9.290 1.877 -6.629 1.00 0.00 O ATOM 595 CB CYS B 19 -7.583 1.201 -3.907 1.00 0.00 C ATOM 596 SG CYS B 19 -6.446 0.070 -3.069 1.00 0.00 S ATOM 0 H CYS B 19 -5.473 2.009 -5.227 1.00 0.00 H new ATOM 0 HA CYS B 19 -7.707 0.095 -5.756 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -7.400 2.226 -3.585 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -8.613 0.963 -3.643 1.00 0.00 H new ATOM 601 N GLY B 20 -7.738 3.358 -6.171 1.00 0.00 N ATOM 602 CA GLY B 20 -8.514 4.435 -6.846 1.00 0.00 C ATOM 603 C GLY B 20 -9.955 4.417 -6.333 1.00 0.00 C ATOM 604 O GLY B 20 -10.215 4.675 -5.174 1.00 0.00 O ATOM 0 H GLY B 20 -6.846 3.648 -5.770 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -8.058 5.405 -6.650 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -8.498 4.288 -7.926 1.00 0.00 H new ATOM 608 N GLU B 21 -10.896 4.113 -7.185 1.00 0.00 N ATOM 609 CA GLU B 21 -12.319 4.077 -6.743 1.00 0.00 C ATOM 610 C GLU B 21 -12.558 2.826 -5.895 1.00 0.00 C ATOM 611 O GLU B 21 -13.558 2.709 -5.213 1.00 0.00 O ATOM 612 CB GLU B 21 -13.237 4.049 -7.968 1.00 0.00 C ATOM 613 CG GLU B 21 -14.250 5.192 -7.873 1.00 0.00 C ATOM 614 CD GLU B 21 -15.574 4.762 -8.508 1.00 0.00 C ATOM 615 OE1 GLU B 21 -15.534 3.978 -9.442 1.00 0.00 O ATOM 616 OE2 GLU B 21 -16.605 5.227 -8.051 1.00 0.00 O ATOM 0 H GLU B 21 -10.741 3.888 -8.168 1.00 0.00 H new ATOM 0 HA GLU B 21 -12.537 4.965 -6.150 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -12.648 4.146 -8.880 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -13.756 3.092 -8.025 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -14.408 5.465 -6.830 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -13.863 6.077 -8.379 1.00 0.00 H new ATOM 623 N ARG B 22 -11.647 1.892 -5.924 1.00 0.00 N ATOM 624 CA ARG B 22 -11.823 0.657 -5.115 1.00 0.00 C ATOM 625 C ARG B 22 -11.555 0.978 -3.641 1.00 0.00 C ATOM 626 O ARG B 22 -11.762 0.158 -2.768 1.00 0.00 O ATOM 627 CB ARG B 22 -10.839 -0.407 -5.603 1.00 0.00 C ATOM 628 CG ARG B 22 -11.430 -1.799 -5.371 1.00 0.00 C ATOM 629 CD ARG B 22 -10.547 -2.851 -6.047 1.00 0.00 C ATOM 630 NE ARG B 22 -11.120 -3.202 -7.378 1.00 0.00 N ATOM 631 CZ ARG B 22 -11.047 -4.430 -7.817 1.00 0.00 C ATOM 632 NH1 ARG B 22 -11.283 -5.428 -7.010 1.00 0.00 N ATOM 633 NH2 ARG B 22 -10.738 -4.659 -9.064 1.00 0.00 N ATOM 0 H ARG B 22 -10.789 1.933 -6.474 1.00 0.00 H new ATOM 0 HA ARG B 22 -12.841 0.283 -5.222 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -10.628 -0.263 -6.663 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -9.891 -0.310 -5.073 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -11.501 -2.001 -4.302 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -12.442 -1.847 -5.772 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -9.533 -2.468 -6.165 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -10.481 -3.741 -5.422 1.00 0.00 H new ATOM 0 HE ARG B 22 -11.569 -2.483 -7.946 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -11.525 -5.250 -6.035 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -11.226 -6.387 -7.354 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -10.554 -3.879 -9.695 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -10.681 -5.618 -9.407 1.00 0.00 H new ATOM 647 N GLY B 23 -11.100 2.171 -3.358 1.00 0.00 N ATOM 648 CA GLY B 23 -10.823 2.553 -1.943 1.00 0.00 C ATOM 649 C GLY B 23 -9.736 1.649 -1.362 1.00 0.00 C ATOM 650 O GLY B 23 -9.653 0.478 -1.678 1.00 0.00 O ATOM 0 H GLY B 23 -10.908 2.898 -4.048 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -10.506 3.595 -1.894 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -11.734 2.469 -1.350 1.00 0.00 H new ATOM 654 N PHE B 24 -8.902 2.183 -0.511 1.00 0.00 N ATOM 655 CA PHE B 24 -7.823 1.354 0.094 1.00 0.00 C ATOM 656 C PHE B 24 -8.005 1.304 1.613 1.00 0.00 C ATOM 657 O PHE B 24 -8.791 2.038 2.179 1.00 0.00 O ATOM 658 CB PHE B 24 -6.460 1.965 -0.236 1.00 0.00 C ATOM 659 CG PHE B 24 -6.479 3.448 0.056 1.00 0.00 C ATOM 660 CD1 PHE B 24 -6.235 3.909 1.356 1.00 0.00 C ATOM 661 CD2 PHE B 24 -6.737 4.363 -0.975 1.00 0.00 C ATOM 662 CE1 PHE B 24 -6.246 5.285 1.626 1.00 0.00 C ATOM 663 CE2 PHE B 24 -6.750 5.738 -0.704 1.00 0.00 C ATOM 664 CZ PHE B 24 -6.503 6.199 0.596 1.00 0.00 C ATOM 0 H PHE B 24 -8.922 3.157 -0.209 1.00 0.00 H new ATOM 0 HA PHE B 24 -7.875 0.343 -0.311 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.682 1.479 0.352 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -6.219 1.795 -1.285 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.038 3.204 2.151 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.926 4.008 -1.977 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.056 5.640 2.628 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -6.950 6.443 -1.498 1.00 0.00 H new ATOM 0 HZ PHE B 24 -6.511 7.259 0.804 1.00 0.00 H new ATOM 674 N PHE B 25 -7.285 0.441 2.276 1.00 0.00 N ATOM 675 CA PHE B 25 -7.416 0.338 3.757 1.00 0.00 C ATOM 676 C PHE B 25 -6.064 0.635 4.414 1.00 0.00 C ATOM 677 O PHE B 25 -5.248 -0.245 4.600 1.00 0.00 O ATOM 678 CB PHE B 25 -7.862 -1.079 4.126 1.00 0.00 C ATOM 679 CG PHE B 25 -8.923 -1.016 5.200 1.00 0.00 C ATOM 680 CD1 PHE B 25 -10.204 -0.537 4.894 1.00 0.00 C ATOM 681 CD2 PHE B 25 -8.625 -1.439 6.502 1.00 0.00 C ATOM 682 CE1 PHE B 25 -11.187 -0.480 5.892 1.00 0.00 C ATOM 683 CE2 PHE B 25 -9.608 -1.382 7.499 1.00 0.00 C ATOM 684 CZ PHE B 25 -10.889 -0.903 7.194 1.00 0.00 C ATOM 0 H PHE B 25 -6.611 -0.198 1.855 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.154 1.059 4.109 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.252 -1.589 3.245 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.009 -1.659 4.478 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -10.434 -0.212 3.890 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.638 -1.809 6.737 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -12.174 -0.110 5.657 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.378 -1.707 8.503 1.00 0.00 H new ATOM 0 HZ PHE B 25 -11.647 -0.860 7.963 1.00 0.00 H new ATOM 694 N TYR B 26 -5.822 1.869 4.767 1.00 0.00 N ATOM 695 CA TYR B 26 -4.523 2.223 5.413 1.00 0.00 C ATOM 696 C TYR B 26 -4.668 2.117 6.932 1.00 0.00 C ATOM 697 O TYR B 26 -5.347 2.908 7.557 1.00 0.00 O ATOM 698 CB TYR B 26 -4.141 3.654 5.025 1.00 0.00 C ATOM 699 CG TYR B 26 -3.025 4.155 5.913 1.00 0.00 C ATOM 700 CD1 TYR B 26 -1.717 3.684 5.731 1.00 0.00 C ATOM 701 CD2 TYR B 26 -3.297 5.099 6.912 1.00 0.00 C ATOM 702 CE1 TYR B 26 -0.682 4.157 6.549 1.00 0.00 C ATOM 703 CE2 TYR B 26 -2.262 5.570 7.731 1.00 0.00 C ATOM 704 CZ TYR B 26 -0.954 5.100 7.549 1.00 0.00 C ATOM 705 OH TYR B 26 0.066 5.564 8.355 1.00 0.00 O ATOM 0 H TYR B 26 -6.467 2.648 4.636 1.00 0.00 H new ATOM 0 HA TYR B 26 -3.744 1.538 5.078 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -3.827 3.684 3.982 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.009 4.307 5.116 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -1.507 2.957 4.961 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -4.304 5.464 7.051 1.00 0.00 H new ATOM 0 HE1 TYR B 26 0.326 3.795 6.409 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -2.472 6.296 8.503 1.00 0.00 H new ATOM 0 HH TYR B 26 -0.293 6.213 8.995 1.00 0.00 H new ATOM 715 N THR B 27 -4.042 1.141 7.530 1.00 0.00 N ATOM 716 CA THR B 27 -4.152 0.980 9.007 1.00 0.00 C ATOM 717 C THR B 27 -2.761 0.762 9.607 1.00 0.00 C ATOM 718 O THR B 27 -1.777 0.655 8.903 1.00 0.00 O ATOM 719 CB THR B 27 -5.037 -0.230 9.316 1.00 0.00 C ATOM 720 OG1 THR B 27 -4.804 -0.661 10.651 1.00 0.00 O ATOM 721 CG2 THR B 27 -4.706 -1.365 8.346 1.00 0.00 C ATOM 0 H THR B 27 -3.459 0.448 7.060 1.00 0.00 H new ATOM 0 HA THR B 27 -4.592 1.878 9.440 1.00 0.00 H new ATOM 0 HB THR B 27 -6.085 0.048 9.204 1.00 0.00 H new ATOM 0 HG1 THR B 27 -5.372 -1.435 10.849 1.00 0.00 H new ATOM 0 HG21 THR B 27 -5.336 -2.227 8.566 1.00 0.00 H new ATOM 0 HG22 THR B 27 -4.887 -1.034 7.323 1.00 0.00 H new ATOM 0 HG23 THR B 27 -3.658 -1.644 8.456 1.00 0.00 H new