USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=12 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 -89:sc= 0.725 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) USER MOD Single : A 12 SER OG : rot -85:sc= -0.5 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN :FLIP amide:sc= -0.0611 F(o=-1.3,f=-0.061) USER MOD Single : A 18 ASN :FLIP amide:sc= -1.89! C(o=-2.6!,f=-1.9!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 3 ASN :FLIP amide:sc= -0.0243 F(o=-0.91,f=-0.024) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -1.8 K(o=-1.8,f=-2.3!) USER MOD Single : B 9 SER OG : rot 92:sc= 0.0973 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 3.747 -1.550 7.984 1.00 0.00 N ATOM 43 CA GLU A 4 4.774 -2.198 8.829 1.00 0.00 C ATOM 44 C GLU A 4 5.578 -3.164 7.950 1.00 0.00 C ATOM 45 O GLU A 4 6.741 -3.422 8.190 1.00 0.00 O ATOM 46 CB GLU A 4 4.065 -2.930 9.969 1.00 0.00 C ATOM 47 CG GLU A 4 4.774 -4.243 10.298 1.00 0.00 C ATOM 48 CD GLU A 4 4.585 -4.573 11.780 1.00 0.00 C ATOM 49 OE1 GLU A 4 5.289 -3.994 12.591 1.00 0.00 O ATOM 50 OE2 GLU A 4 3.738 -5.399 12.078 1.00 0.00 O ATOM 0 HA GLU A 4 5.461 -1.471 9.261 1.00 0.00 H new ATOM 0 HB2 GLU A 4 4.039 -2.294 10.854 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.031 -3.131 9.690 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.373 -5.048 9.682 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.836 -4.162 10.066 1.00 0.00 H new ATOM 57 N GLN A 5 4.961 -3.690 6.927 1.00 0.00 N ATOM 58 CA GLN A 5 5.676 -4.630 6.018 1.00 0.00 C ATOM 59 C GLN A 5 5.991 -3.919 4.696 1.00 0.00 C ATOM 60 O GLN A 5 6.990 -4.184 4.057 1.00 0.00 O ATOM 61 CB GLN A 5 4.786 -5.846 5.750 1.00 0.00 C ATOM 62 CG GLN A 5 5.652 -7.104 5.653 1.00 0.00 C ATOM 63 CD GLN A 5 5.005 -8.231 6.461 1.00 0.00 C ATOM 64 OE1 GLN A 5 3.978 -8.756 6.078 1.00 0.00 O ATOM 65 NE2 GLN A 5 5.565 -8.628 7.571 1.00 0.00 N ATOM 0 H GLN A 5 3.988 -3.508 6.681 1.00 0.00 H new ATOM 0 HA GLN A 5 6.607 -4.956 6.482 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.054 -5.957 6.550 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.228 -5.704 4.825 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.760 -7.405 4.611 1.00 0.00 H new ATOM 0 HG3 GLN A 5 6.654 -6.899 6.031 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.427 -8.188 7.893 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.141 -9.378 8.116 1.00 0.00 H new ATOM 74 N CYS A 6 5.141 -3.015 4.287 1.00 0.00 N ATOM 75 CA CYS A 6 5.362 -2.277 3.022 1.00 0.00 C ATOM 76 C CYS A 6 6.162 -1.002 3.320 1.00 0.00 C ATOM 77 O CYS A 6 6.651 -0.333 2.431 1.00 0.00 O ATOM 78 CB CYS A 6 3.986 -1.936 2.451 1.00 0.00 C ATOM 79 SG CYS A 6 3.144 -3.475 1.999 1.00 0.00 S ATOM 0 H CYS A 6 4.291 -2.757 4.788 1.00 0.00 H new ATOM 0 HA CYS A 6 5.926 -2.870 2.302 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.398 -1.386 3.186 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.089 -1.292 1.578 1.00 0.00 H new ATOM 84 N CYS A 7 6.304 -0.680 4.578 1.00 0.00 N ATOM 85 CA CYS A 7 7.074 0.528 4.987 1.00 0.00 C ATOM 86 C CYS A 7 8.452 0.085 5.492 1.00 0.00 C ATOM 87 O CYS A 7 9.426 0.801 5.370 1.00 0.00 O ATOM 88 CB CYS A 7 6.333 1.270 6.106 1.00 0.00 C ATOM 89 SG CYS A 7 7.233 2.787 6.521 1.00 0.00 S ATOM 0 H CYS A 7 5.911 -1.214 5.353 1.00 0.00 H new ATOM 0 HA CYS A 7 7.184 1.198 4.134 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.319 1.511 5.788 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.248 0.632 6.986 1.00 0.00 H new ATOM 94 N THR A 8 8.546 -1.100 6.047 1.00 0.00 N ATOM 95 CA THR A 8 9.865 -1.587 6.539 1.00 0.00 C ATOM 96 C THR A 8 10.547 -2.356 5.411 1.00 0.00 C ATOM 97 O THR A 8 11.754 -2.480 5.363 1.00 0.00 O ATOM 98 CB THR A 8 9.661 -2.515 7.740 1.00 0.00 C ATOM 99 OG1 THR A 8 8.906 -3.648 7.335 1.00 0.00 O ATOM 100 CG2 THR A 8 8.913 -1.768 8.845 1.00 0.00 C ATOM 0 H THR A 8 7.767 -1.746 6.178 1.00 0.00 H new ATOM 0 HA THR A 8 10.482 -0.743 6.847 1.00 0.00 H new ATOM 0 HB THR A 8 10.630 -2.839 8.119 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.950 -3.459 7.440 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.769 -2.430 9.699 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.494 -0.899 9.154 1.00 0.00 H new ATOM 0 HG23 THR A 8 7.943 -1.442 8.471 1.00 0.00 H new ATOM 108 N SER A 9 9.771 -2.865 4.495 1.00 0.00 N ATOM 109 CA SER A 9 10.350 -3.621 3.351 1.00 0.00 C ATOM 110 C SER A 9 9.888 -2.964 2.047 1.00 0.00 C ATOM 111 O SER A 9 9.841 -1.754 1.940 1.00 0.00 O ATOM 112 CB SER A 9 9.874 -5.075 3.404 1.00 0.00 C ATOM 113 OG SER A 9 9.897 -5.526 4.751 1.00 0.00 O ATOM 0 H SER A 9 8.754 -2.789 4.490 1.00 0.00 H new ATOM 0 HA SER A 9 11.439 -3.607 3.403 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.865 -5.155 2.999 1.00 0.00 H new ATOM 0 HB3 SER A 9 10.516 -5.703 2.787 1.00 0.00 H new ATOM 0 HG SER A 9 9.591 -6.456 4.790 1.00 0.00 H new ATOM 119 N ILE A 10 9.541 -3.739 1.056 1.00 0.00 N ATOM 120 CA ILE A 10 9.082 -3.139 -0.227 1.00 0.00 C ATOM 121 C ILE A 10 7.657 -3.612 -0.525 1.00 0.00 C ATOM 122 O ILE A 10 7.284 -4.726 -0.216 1.00 0.00 O ATOM 123 CB ILE A 10 10.025 -3.574 -1.357 1.00 0.00 C ATOM 124 CG1 ILE A 10 11.261 -2.679 -1.354 1.00 0.00 C ATOM 125 CG2 ILE A 10 9.319 -3.455 -2.711 1.00 0.00 C ATOM 126 CD1 ILE A 10 12.291 -3.233 -0.369 1.00 0.00 C ATOM 0 H ILE A 10 9.556 -4.759 1.080 1.00 0.00 H new ATOM 0 HA ILE A 10 9.091 -2.052 -0.151 1.00 0.00 H new ATOM 0 HB ILE A 10 10.316 -4.612 -1.197 1.00 0.00 H new ATOM 0 HG12 ILE A 10 11.690 -2.630 -2.355 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.986 -1.662 -1.075 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.999 -3.766 -3.504 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.436 -4.094 -2.718 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.020 -2.420 -2.875 1.00 0.00 H new ATOM 0 HD11 ILE A 10 13.174 -2.593 -0.367 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.860 -3.259 0.632 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.575 -4.242 -0.668 1.00 0.00 H new ATOM 138 N CYS A 11 6.861 -2.776 -1.133 1.00 0.00 N ATOM 139 CA CYS A 11 5.463 -3.189 -1.462 1.00 0.00 C ATOM 140 C CYS A 11 5.195 -2.947 -2.950 1.00 0.00 C ATOM 141 O CYS A 11 5.328 -1.848 -3.451 1.00 0.00 O ATOM 142 CB CYS A 11 4.473 -2.425 -0.588 1.00 0.00 C ATOM 143 SG CYS A 11 3.201 -3.591 -0.024 1.00 0.00 S ATOM 0 H CYS A 11 7.114 -1.829 -1.416 1.00 0.00 H new ATOM 0 HA CYS A 11 5.336 -4.252 -1.259 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.984 -1.978 0.265 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.019 -1.609 -1.151 1.00 0.00 H new ATOM 148 N SER A 12 4.849 -3.991 -3.662 1.00 0.00 N ATOM 149 CA SER A 12 4.602 -3.870 -5.130 1.00 0.00 C ATOM 150 C SER A 12 3.220 -3.286 -5.402 1.00 0.00 C ATOM 151 O SER A 12 2.322 -3.349 -4.588 1.00 0.00 O ATOM 152 CB SER A 12 4.697 -5.256 -5.767 1.00 0.00 C ATOM 153 OG SER A 12 4.516 -6.246 -4.763 1.00 0.00 O ATOM 0 H SER A 12 4.726 -4.930 -3.284 1.00 0.00 H new ATOM 0 HA SER A 12 5.351 -3.203 -5.558 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.939 -5.365 -6.543 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.667 -5.382 -6.248 1.00 0.00 H new ATOM 0 HG SER A 12 5.373 -6.426 -4.323 1.00 0.00 H new ATOM 159 N LEU A 13 3.061 -2.714 -6.560 1.00 0.00 N ATOM 160 CA LEU A 13 1.762 -2.099 -6.944 1.00 0.00 C ATOM 161 C LEU A 13 0.645 -3.143 -6.943 1.00 0.00 C ATOM 162 O LEU A 13 -0.520 -2.807 -7.031 1.00 0.00 O ATOM 163 CB LEU A 13 1.893 -1.514 -8.346 1.00 0.00 C ATOM 164 CG LEU A 13 2.274 -2.638 -9.302 1.00 0.00 C ATOM 165 CD1 LEU A 13 1.596 -2.416 -10.649 1.00 0.00 C ATOM 166 CD2 LEU A 13 3.790 -2.660 -9.496 1.00 0.00 C ATOM 0 H LEU A 13 3.790 -2.645 -7.270 1.00 0.00 H new ATOM 0 HA LEU A 13 1.512 -1.321 -6.223 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.954 -1.055 -8.655 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.650 -0.730 -8.361 1.00 0.00 H new ATOM 0 HG LEU A 13 1.949 -3.590 -8.882 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.870 -3.221 -11.331 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.514 -2.406 -10.515 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.918 -1.462 -11.066 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.058 -3.465 -10.180 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.118 -1.707 -9.911 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.277 -2.824 -8.535 1.00 0.00 H new ATOM 178 N TYR A 14 0.966 -4.399 -6.819 1.00 0.00 N ATOM 179 CA TYR A 14 -0.113 -5.417 -6.791 1.00 0.00 C ATOM 180 C TYR A 14 -0.316 -5.778 -5.344 1.00 0.00 C ATOM 181 O TYR A 14 -1.419 -5.920 -4.855 1.00 0.00 O ATOM 182 CB TYR A 14 0.299 -6.649 -7.599 1.00 0.00 C ATOM 183 CG TYR A 14 -0.616 -7.802 -7.257 1.00 0.00 C ATOM 184 CD1 TYR A 14 -2.006 -7.640 -7.338 1.00 0.00 C ATOM 185 CD2 TYR A 14 -0.077 -9.032 -6.857 1.00 0.00 C ATOM 186 CE1 TYR A 14 -2.856 -8.708 -7.020 1.00 0.00 C ATOM 187 CE2 TYR A 14 -0.928 -10.100 -6.539 1.00 0.00 C ATOM 188 CZ TYR A 14 -2.317 -9.937 -6.621 1.00 0.00 C ATOM 189 OH TYR A 14 -3.155 -10.988 -6.310 1.00 0.00 O ATOM 0 H TYR A 14 1.917 -4.760 -6.737 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.033 -5.034 -7.233 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.246 -6.432 -8.666 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.333 -6.913 -7.378 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.422 -6.692 -7.646 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.994 -9.157 -6.794 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -3.927 -8.583 -7.083 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.513 -11.048 -6.231 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.620 -11.768 -6.054 1.00 0.00 H new ATOM 199 N GLN A 15 0.763 -5.863 -4.648 1.00 0.00 N ATOM 200 CA GLN A 15 0.700 -6.140 -3.211 1.00 0.00 C ATOM 201 C GLN A 15 -0.077 -4.996 -2.577 1.00 0.00 C ATOM 202 O GLN A 15 -0.786 -5.154 -1.603 1.00 0.00 O ATOM 203 CB GLN A 15 2.125 -6.139 -2.689 1.00 0.00 C ATOM 204 CG GLN A 15 2.603 -7.573 -2.487 1.00 0.00 C ATOM 205 CD GLN A 15 2.291 -8.022 -1.059 1.00 0.00 C ATOM 206 OE1 GLN A 15 1.351 -7.414 -0.388 1.00 0.00 O flip ATOM 207 NE2 GLN A 15 2.910 -8.934 -0.548 1.00 0.00 N flip ATOM 0 H GLN A 15 1.704 -5.750 -5.024 1.00 0.00 H new ATOM 0 HA GLN A 15 0.223 -7.094 -2.988 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.779 -5.624 -3.392 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.176 -5.593 -1.747 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.113 -8.234 -3.202 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.675 -7.639 -2.674 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.645 -9.409 -1.073 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.695 -9.225 0.406 1.00 0.00 H new ATOM 216 N LEU A 16 0.048 -3.838 -3.163 1.00 0.00 N ATOM 217 CA LEU A 16 -0.667 -2.648 -2.655 1.00 0.00 C ATOM 218 C LEU A 16 -2.070 -2.675 -3.221 1.00 0.00 C ATOM 219 O LEU A 16 -3.004 -2.155 -2.642 1.00 0.00 O ATOM 220 CB LEU A 16 0.097 -1.407 -3.107 1.00 0.00 C ATOM 221 CG LEU A 16 1.486 -1.460 -2.469 1.00 0.00 C ATOM 222 CD1 LEU A 16 2.294 -0.220 -2.834 1.00 0.00 C ATOM 223 CD2 LEU A 16 1.333 -1.542 -0.955 1.00 0.00 C ATOM 0 H LEU A 16 0.627 -3.669 -3.986 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.728 -2.638 -1.567 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.176 -1.381 -4.194 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.429 -0.502 -2.804 1.00 0.00 H new ATOM 0 HG LEU A 16 2.015 -2.338 -2.841 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.279 -0.278 -2.370 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.406 -0.164 -3.917 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.776 0.670 -2.476 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.319 -1.580 -0.491 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.797 -0.664 -0.595 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.774 -2.441 -0.694 1.00 0.00 H new ATOM 235 N GLU A 17 -2.226 -3.324 -4.333 1.00 0.00 N ATOM 236 CA GLU A 17 -3.562 -3.445 -4.941 1.00 0.00 C ATOM 237 C GLU A 17 -4.362 -4.461 -4.129 1.00 0.00 C ATOM 238 O GLU A 17 -5.577 -4.499 -4.171 1.00 0.00 O ATOM 239 CB GLU A 17 -3.401 -3.942 -6.375 1.00 0.00 C ATOM 240 CG GLU A 17 -4.769 -3.986 -7.059 1.00 0.00 C ATOM 241 CD GLU A 17 -4.590 -4.328 -8.539 1.00 0.00 C ATOM 242 OE1 GLU A 17 -4.269 -3.429 -9.299 1.00 0.00 O ATOM 243 OE2 GLU A 17 -4.777 -5.482 -8.887 1.00 0.00 O ATOM 0 H GLU A 17 -1.473 -3.780 -4.849 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.078 -2.485 -4.946 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.729 -3.284 -6.925 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.949 -4.934 -6.378 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.404 -4.730 -6.577 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.270 -3.024 -6.955 1.00 0.00 H new ATOM 250 N ASN A 18 -3.680 -5.292 -3.384 1.00 0.00 N ATOM 251 CA ASN A 18 -4.398 -6.315 -2.574 1.00 0.00 C ATOM 252 C ASN A 18 -4.996 -5.662 -1.328 1.00 0.00 C ATOM 253 O ASN A 18 -5.607 -6.317 -0.507 1.00 0.00 O ATOM 254 CB ASN A 18 -3.418 -7.413 -2.154 1.00 0.00 C ATOM 255 CG ASN A 18 -2.818 -8.066 -3.400 1.00 0.00 C ATOM 256 OD1 ASN A 18 -1.748 -8.804 -3.283 1.00 0.00 O flip ATOM 257 ND2 ASN A 18 -3.327 -7.903 -4.492 1.00 0.00 N flip ATOM 0 H ASN A 18 -2.663 -5.305 -3.303 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.199 -6.750 -3.172 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.626 -6.991 -1.535 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.931 -8.161 -1.550 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -4.163 -7.326 -4.584 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.918 -8.343 -5.316 1.00 0.00 H new ATOM 264 N TYR A 19 -4.821 -4.379 -1.171 1.00 0.00 N ATOM 265 CA TYR A 19 -5.377 -3.703 0.032 1.00 0.00 C ATOM 266 C TYR A 19 -6.608 -2.872 -0.338 1.00 0.00 C ATOM 267 O TYR A 19 -7.079 -2.076 0.450 1.00 0.00 O ATOM 268 CB TYR A 19 -4.317 -2.786 0.636 1.00 0.00 C ATOM 269 CG TYR A 19 -3.258 -3.621 1.310 1.00 0.00 C ATOM 270 CD1 TYR A 19 -3.596 -4.421 2.408 1.00 0.00 C ATOM 271 CD2 TYR A 19 -1.938 -3.601 0.837 1.00 0.00 C ATOM 272 CE1 TYR A 19 -2.618 -5.201 3.035 1.00 0.00 C ATOM 273 CE2 TYR A 19 -0.958 -4.383 1.464 1.00 0.00 C ATOM 274 CZ TYR A 19 -1.299 -5.182 2.564 1.00 0.00 C ATOM 275 OH TYR A 19 -0.335 -5.953 3.182 1.00 0.00 O ATOM 0 H TYR A 19 -4.320 -3.773 -1.821 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.669 -4.465 0.755 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.868 -2.169 -0.142 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.775 -2.108 1.357 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.613 -4.436 2.772 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.677 -2.984 -0.010 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.880 -5.818 3.882 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.059 -4.370 1.100 1.00 0.00 H new ATOM 0 HH TYR A 19 0.525 -5.825 2.731 1.00 0.00 H new ATOM 285 N CYS A 20 -7.138 -3.036 -1.520 1.00 0.00 N ATOM 286 CA CYS A 20 -8.338 -2.230 -1.892 1.00 0.00 C ATOM 287 C CYS A 20 -9.597 -2.884 -1.321 1.00 0.00 C ATOM 288 O CYS A 20 -9.550 -3.956 -0.751 1.00 0.00 O ATOM 289 CB CYS A 20 -8.465 -2.138 -3.412 1.00 0.00 C ATOM 290 SG CYS A 20 -6.822 -2.070 -4.162 1.00 0.00 S ATOM 0 H CYS A 20 -6.800 -3.681 -2.234 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.225 -1.227 -1.481 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.013 -3.000 -3.793 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.036 -1.251 -3.685 1.00 0.00 H new ATOM 349 N ASN B 3 11.055 -0.689 -6.683 1.00 0.00 N ATOM 350 CA ASN B 3 11.437 -1.596 -5.571 1.00 0.00 C ATOM 351 C ASN B 3 11.866 -0.760 -4.364 1.00 0.00 C ATOM 352 O ASN B 3 13.025 -0.729 -4.003 1.00 0.00 O ATOM 353 CB ASN B 3 12.603 -2.470 -6.022 1.00 0.00 C ATOM 354 CG ASN B 3 12.243 -3.172 -7.333 1.00 0.00 C ATOM 355 OD1 ASN B 3 10.988 -3.388 -7.620 1.00 0.00 O flip ATOM 356 ND2 ASN B 3 13.112 -3.526 -8.105 1.00 0.00 N flip ATOM 0 HA ASN B 3 10.590 -2.225 -5.296 1.00 0.00 H new ATOM 0 HB2 ASN B 3 13.496 -1.860 -6.158 1.00 0.00 H new ATOM 0 HB3 ASN B 3 12.835 -3.208 -5.254 1.00 0.00 H new ATOM 0 HD21 ASN B 3 14.093 -3.357 -7.881 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.861 -3.992 -8.977 1.00 0.00 H new ATOM 363 N GLN B 4 10.949 -0.069 -3.746 1.00 0.00 N ATOM 364 CA GLN B 4 11.320 0.771 -2.583 1.00 0.00 C ATOM 365 C GLN B 4 10.329 0.563 -1.430 1.00 0.00 C ATOM 366 O GLN B 4 9.396 -0.224 -1.514 1.00 0.00 O ATOM 367 CB GLN B 4 11.302 2.237 -3.013 1.00 0.00 C ATOM 368 CG GLN B 4 12.402 2.987 -2.272 1.00 0.00 C ATOM 369 CD GLN B 4 12.825 4.217 -3.080 1.00 0.00 C ATOM 370 OE1 GLN B 4 13.925 4.273 -3.593 1.00 0.00 O ATOM 371 NE2 GLN B 4 11.992 5.212 -3.214 1.00 0.00 N ATOM 0 H GLN B 4 9.961 -0.052 -3.999 1.00 0.00 H new ATOM 0 HA GLN B 4 12.315 0.489 -2.238 1.00 0.00 H new ATOM 0 HB2 GLN B 4 11.453 2.315 -4.090 1.00 0.00 H new ATOM 0 HB3 GLN B 4 10.331 2.681 -2.794 1.00 0.00 H new ATOM 0 HG2 GLN B 4 12.048 3.292 -1.287 1.00 0.00 H new ATOM 0 HG3 GLN B 4 13.259 2.332 -2.114 1.00 0.00 H new ATOM 0 HE21 GLN B 4 11.068 5.165 -2.784 1.00 0.00 H new ATOM 0 HE22 GLN B 4 12.264 6.036 -3.749 1.00 0.00 H new ATOM 380 N HIS B 5 10.534 1.274 -0.350 1.00 0.00 N ATOM 381 CA HIS B 5 9.630 1.150 0.825 1.00 0.00 C ATOM 382 C HIS B 5 8.507 2.184 0.707 1.00 0.00 C ATOM 383 O HIS B 5 8.506 3.009 -0.184 1.00 0.00 O ATOM 384 CB HIS B 5 10.430 1.404 2.105 1.00 0.00 C ATOM 385 CG HIS B 5 11.757 0.700 2.021 1.00 0.00 C ATOM 386 ND1 HIS B 5 12.821 1.248 1.335 1.00 0.00 N ATOM 387 CD2 HIS B 5 12.175 -0.495 2.538 1.00 0.00 C ATOM 388 CE1 HIS B 5 13.840 0.384 1.454 1.00 0.00 C ATOM 389 NE2 HIS B 5 13.492 -0.697 2.182 1.00 0.00 N ATOM 0 H HIS B 5 11.298 1.940 -0.235 1.00 0.00 H new ATOM 0 HA HIS B 5 9.200 0.149 0.858 1.00 0.00 H new ATOM 0 HB2 HIS B 5 10.583 2.474 2.243 1.00 0.00 H new ATOM 0 HB3 HIS B 5 9.872 1.047 2.971 1.00 0.00 H new ATOM 0 HD2 HIS B 5 11.573 -1.170 3.128 1.00 0.00 H new ATOM 0 HE1 HIS B 5 14.818 0.535 1.021 1.00 0.00 H new ATOM 0 HE2 HIS B 5 14.080 -1.496 2.419 1.00 0.00 H new ATOM 397 N LEU B 6 7.547 2.138 1.591 1.00 0.00 N ATOM 398 CA LEU B 6 6.415 3.111 1.520 1.00 0.00 C ATOM 399 C LEU B 6 6.046 3.588 2.925 1.00 0.00 C ATOM 400 O LEU B 6 6.544 3.092 3.908 1.00 0.00 O ATOM 401 CB LEU B 6 5.196 2.399 0.907 1.00 0.00 C ATOM 402 CG LEU B 6 4.679 3.083 -0.385 1.00 0.00 C ATOM 403 CD1 LEU B 6 5.818 3.779 -1.136 1.00 0.00 C ATOM 404 CD2 LEU B 6 4.077 2.013 -1.297 1.00 0.00 C ATOM 0 H LEU B 6 7.496 1.469 2.360 1.00 0.00 H new ATOM 0 HA LEU B 6 6.710 3.967 0.913 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.461 1.366 0.683 1.00 0.00 H new ATOM 0 HB3 LEU B 6 4.392 2.370 1.642 1.00 0.00 H new ATOM 0 HG LEU B 6 3.935 3.830 -0.109 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.425 4.250 -2.037 1.00 0.00 H new ATOM 0 HD12 LEU B 6 6.265 4.539 -0.495 1.00 0.00 H new ATOM 0 HD13 LEU B 6 6.575 3.044 -1.411 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.709 2.479 -2.211 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.841 1.277 -1.548 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.252 1.519 -0.783 1.00 0.00 H new ATOM 416 N CYS B 7 5.160 4.541 3.019 1.00 0.00 N ATOM 417 CA CYS B 7 4.740 5.047 4.354 1.00 0.00 C ATOM 418 C CYS B 7 4.025 6.391 4.189 1.00 0.00 C ATOM 419 O CYS B 7 4.394 7.208 3.367 1.00 0.00 O ATOM 420 CB CYS B 7 5.969 5.226 5.251 1.00 0.00 C ATOM 421 SG CYS B 7 5.792 4.186 6.723 1.00 0.00 S ATOM 0 H CYS B 7 4.707 4.992 2.224 1.00 0.00 H new ATOM 0 HA CYS B 7 4.062 4.328 4.814 1.00 0.00 H new ATOM 0 HB2 CYS B 7 6.873 4.955 4.707 1.00 0.00 H new ATOM 0 HB3 CYS B 7 6.073 6.272 5.541 1.00 0.00 H new ATOM 426 N GLY B 8 3.002 6.627 4.965 1.00 0.00 N ATOM 427 CA GLY B 8 2.262 7.916 4.856 1.00 0.00 C ATOM 428 C GLY B 8 1.649 8.046 3.459 1.00 0.00 C ATOM 429 O GLY B 8 1.214 7.078 2.868 1.00 0.00 O ATOM 0 H GLY B 8 2.647 5.982 5.671 1.00 0.00 H new ATOM 0 HA2 GLY B 8 1.479 7.961 5.612 1.00 0.00 H new ATOM 0 HA3 GLY B 8 2.937 8.751 5.046 1.00 0.00 H new ATOM 433 N SER B 9 1.605 9.239 2.931 1.00 0.00 N ATOM 434 CA SER B 9 1.012 9.441 1.577 1.00 0.00 C ATOM 435 C SER B 9 1.651 8.477 0.578 1.00 0.00 C ATOM 436 O SER B 9 0.994 7.945 -0.294 1.00 0.00 O ATOM 437 CB SER B 9 1.258 10.880 1.124 1.00 0.00 C ATOM 438 OG SER B 9 1.452 11.704 2.265 1.00 0.00 O ATOM 0 H SER B 9 1.955 10.085 3.380 1.00 0.00 H new ATOM 0 HA SER B 9 -0.060 9.249 1.624 1.00 0.00 H new ATOM 0 HB2 SER B 9 2.133 10.925 0.476 1.00 0.00 H new ATOM 0 HB3 SER B 9 0.410 11.240 0.541 1.00 0.00 H new ATOM 0 HG SER B 9 2.408 11.752 2.475 1.00 0.00 H new ATOM 444 N ASP B 10 2.924 8.250 0.700 1.00 0.00 N ATOM 445 CA ASP B 10 3.609 7.322 -0.242 1.00 0.00 C ATOM 446 C ASP B 10 2.821 6.013 -0.317 1.00 0.00 C ATOM 447 O ASP B 10 2.713 5.396 -1.359 1.00 0.00 O ATOM 448 CB ASP B 10 5.026 7.041 0.260 1.00 0.00 C ATOM 449 CG ASP B 10 5.689 8.353 0.686 1.00 0.00 C ATOM 450 OD1 ASP B 10 6.110 9.091 -0.188 1.00 0.00 O ATOM 451 OD2 ASP B 10 5.765 8.595 1.879 1.00 0.00 O ATOM 0 H ASP B 10 3.524 8.667 1.412 1.00 0.00 H new ATOM 0 HA ASP B 10 3.662 7.774 -1.232 1.00 0.00 H new ATOM 0 HB2 ASP B 10 4.994 6.348 1.101 1.00 0.00 H new ATOM 0 HB3 ASP B 10 5.613 6.563 -0.525 1.00 0.00 H new ATOM 456 N LEU B 11 2.268 5.586 0.782 1.00 0.00 N ATOM 457 CA LEU B 11 1.486 4.321 0.783 1.00 0.00 C ATOM 458 C LEU B 11 0.123 4.569 0.136 1.00 0.00 C ATOM 459 O LEU B 11 -0.295 3.842 -0.744 1.00 0.00 O ATOM 460 CB LEU B 11 1.309 3.848 2.230 1.00 0.00 C ATOM 461 CG LEU B 11 0.886 2.373 2.281 1.00 0.00 C ATOM 462 CD1 LEU B 11 1.612 1.562 1.204 1.00 0.00 C ATOM 463 CD2 LEU B 11 1.245 1.805 3.655 1.00 0.00 C ATOM 0 H LEU B 11 2.324 6.061 1.683 1.00 0.00 H new ATOM 0 HA LEU B 11 2.011 3.553 0.215 1.00 0.00 H new ATOM 0 HB2 LEU B 11 2.243 3.981 2.776 1.00 0.00 H new ATOM 0 HB3 LEU B 11 0.559 4.462 2.728 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.188 2.308 2.105 1.00 0.00 H new ATOM 0 HD11 LEU B 11 1.297 0.520 1.259 1.00 0.00 H new ATOM 0 HD12 LEU B 11 1.369 1.963 0.220 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.688 1.624 1.365 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.949 0.757 3.704 1.00 0.00 H new ATOM 0 HD22 LEU B 11 2.320 1.886 3.813 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.721 2.366 4.429 1.00 0.00 H new ATOM 475 N VAL B 12 -0.571 5.597 0.546 1.00 0.00 N ATOM 476 CA VAL B 12 -1.897 5.878 -0.074 1.00 0.00 C ATOM 477 C VAL B 12 -1.679 6.186 -1.554 1.00 0.00 C ATOM 478 O VAL B 12 -2.400 5.716 -2.412 1.00 0.00 O ATOM 479 CB VAL B 12 -2.572 7.065 0.634 1.00 0.00 C ATOM 480 CG1 VAL B 12 -2.188 7.051 2.110 1.00 0.00 C ATOM 481 CG2 VAL B 12 -2.125 8.394 0.014 1.00 0.00 C ATOM 0 H VAL B 12 -0.281 6.248 1.276 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.552 5.012 0.028 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.652 6.970 0.521 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -2.663 7.890 2.618 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.520 6.117 2.564 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -1.105 7.136 2.205 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.615 9.219 0.530 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -1.044 8.496 0.111 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.398 8.413 -1.041 1.00 0.00 H new ATOM 491 N GLU B 13 -0.677 6.963 -1.859 1.00 0.00 N ATOM 492 CA GLU B 13 -0.402 7.286 -3.282 1.00 0.00 C ATOM 493 C GLU B 13 -0.316 5.973 -4.064 1.00 0.00 C ATOM 494 O GLU B 13 -0.669 5.902 -5.225 1.00 0.00 O ATOM 495 CB GLU B 13 0.913 8.079 -3.380 1.00 0.00 C ATOM 496 CG GLU B 13 2.105 7.136 -3.591 1.00 0.00 C ATOM 497 CD GLU B 13 2.316 6.908 -5.089 1.00 0.00 C ATOM 498 OE1 GLU B 13 2.540 7.881 -5.791 1.00 0.00 O ATOM 499 OE2 GLU B 13 2.248 5.765 -5.509 1.00 0.00 O ATOM 0 H GLU B 13 -0.040 7.386 -1.184 1.00 0.00 H new ATOM 0 HA GLU B 13 -1.198 7.900 -3.703 1.00 0.00 H new ATOM 0 HB2 GLU B 13 0.854 8.788 -4.206 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.061 8.661 -2.470 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.004 7.564 -3.147 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.924 6.185 -3.090 1.00 0.00 H new ATOM 506 N ALA B 14 0.128 4.925 -3.420 1.00 0.00 N ATOM 507 CA ALA B 14 0.210 3.609 -4.106 1.00 0.00 C ATOM 508 C ALA B 14 -1.144 2.916 -3.956 1.00 0.00 C ATOM 509 O ALA B 14 -1.708 2.415 -4.908 1.00 0.00 O ATOM 510 CB ALA B 14 1.304 2.754 -3.461 1.00 0.00 C ATOM 0 H ALA B 14 0.437 4.927 -2.448 1.00 0.00 H new ATOM 0 HA ALA B 14 0.453 3.745 -5.160 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.359 1.791 -3.968 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.263 3.265 -3.547 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.070 2.597 -2.408 1.00 0.00 H new ATOM 516 N LEU B 15 -1.680 2.907 -2.763 1.00 0.00 N ATOM 517 CA LEU B 15 -3.008 2.274 -2.542 1.00 0.00 C ATOM 518 C LEU B 15 -4.031 2.953 -3.453 1.00 0.00 C ATOM 519 O LEU B 15 -4.850 2.312 -4.082 1.00 0.00 O ATOM 520 CB LEU B 15 -3.414 2.469 -1.081 1.00 0.00 C ATOM 521 CG LEU B 15 -2.430 1.717 -0.164 1.00 0.00 C ATOM 522 CD1 LEU B 15 -3.060 1.531 1.212 1.00 0.00 C ATOM 523 CD2 LEU B 15 -2.068 0.337 -0.749 1.00 0.00 C ATOM 0 H LEU B 15 -1.251 3.313 -1.931 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.963 1.209 -2.768 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.418 3.530 -0.833 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.428 2.101 -0.923 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.518 2.308 -0.084 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.365 0.999 1.862 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.286 2.506 1.643 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.980 0.955 1.116 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.372 -0.170 -0.081 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -2.972 -0.262 -0.854 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.603 0.467 -1.726 1.00 0.00 H new ATOM 535 N TYR B 16 -3.982 4.253 -3.532 1.00 0.00 N ATOM 536 CA TYR B 16 -4.936 4.986 -4.408 1.00 0.00 C ATOM 537 C TYR B 16 -4.641 4.633 -5.870 1.00 0.00 C ATOM 538 O TYR B 16 -5.537 4.473 -6.676 1.00 0.00 O ATOM 539 CB TYR B 16 -4.744 6.492 -4.206 1.00 0.00 C ATOM 540 CG TYR B 16 -5.960 7.085 -3.534 1.00 0.00 C ATOM 541 CD1 TYR B 16 -7.234 6.884 -4.080 1.00 0.00 C ATOM 542 CD2 TYR B 16 -5.810 7.845 -2.366 1.00 0.00 C ATOM 543 CE1 TYR B 16 -8.358 7.443 -3.458 1.00 0.00 C ATOM 544 CE2 TYR B 16 -6.934 8.405 -1.745 1.00 0.00 C ATOM 545 CZ TYR B 16 -8.209 8.204 -2.291 1.00 0.00 C ATOM 546 OH TYR B 16 -9.316 8.757 -1.682 1.00 0.00 O ATOM 0 H TYR B 16 -3.320 4.841 -3.026 1.00 0.00 H new ATOM 0 HA TYR B 16 -5.960 4.708 -4.159 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -3.858 6.675 -3.599 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -4.577 6.977 -5.168 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -7.350 6.298 -4.980 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -4.828 7.999 -1.945 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -9.340 7.287 -3.879 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -6.818 8.992 -0.846 1.00 0.00 H new ATOM 0 HH TYR B 16 -9.037 9.253 -0.884 1.00 0.00 H new ATOM 556 N LEU B 17 -3.383 4.522 -6.212 1.00 0.00 N ATOM 557 CA LEU B 17 -3.002 4.196 -7.617 1.00 0.00 C ATOM 558 C LEU B 17 -3.275 2.722 -7.917 1.00 0.00 C ATOM 559 O LEU B 17 -3.852 2.382 -8.931 1.00 0.00 O ATOM 560 CB LEU B 17 -1.510 4.494 -7.814 1.00 0.00 C ATOM 561 CG LEU B 17 -0.998 3.808 -9.084 1.00 0.00 C ATOM 562 CD1 LEU B 17 -1.887 4.186 -10.270 1.00 0.00 C ATOM 563 CD2 LEU B 17 0.438 4.259 -9.360 1.00 0.00 C ATOM 0 H LEU B 17 -2.598 4.644 -5.572 1.00 0.00 H new ATOM 0 HA LEU B 17 -3.597 4.805 -8.298 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -1.353 5.570 -7.884 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -0.945 4.145 -6.950 1.00 0.00 H new ATOM 0 HG LEU B 17 -1.023 2.727 -8.946 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -1.519 3.696 -11.171 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -2.910 3.865 -10.074 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -1.866 5.267 -10.411 1.00 0.00 H new ATOM 0 HD21 LEU B 17 0.805 3.772 -10.264 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.460 5.340 -9.496 1.00 0.00 H new ATOM 0 HD23 LEU B 17 1.073 3.986 -8.517 1.00 0.00 H new ATOM 575 N VAL B 18 -2.858 1.845 -7.055 1.00 0.00 N ATOM 576 CA VAL B 18 -3.090 0.395 -7.307 1.00 0.00 C ATOM 577 C VAL B 18 -4.561 0.180 -7.613 1.00 0.00 C ATOM 578 O VAL B 18 -4.929 -0.687 -8.381 1.00 0.00 O ATOM 579 CB VAL B 18 -2.700 -0.423 -6.079 1.00 0.00 C ATOM 580 CG1 VAL B 18 -1.306 -0.019 -5.640 1.00 0.00 C ATOM 581 CG2 VAL B 18 -3.675 -0.154 -4.937 1.00 0.00 C ATOM 0 H VAL B 18 -2.368 2.065 -6.188 1.00 0.00 H new ATOM 0 HA VAL B 18 -2.480 0.072 -8.151 1.00 0.00 H new ATOM 0 HB VAL B 18 -2.727 -1.483 -6.332 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -1.019 -0.598 -4.763 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -0.600 -0.210 -6.448 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -1.296 1.043 -5.393 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -3.387 -0.743 -4.066 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -3.653 0.905 -4.682 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -4.683 -0.432 -5.246 1.00 0.00 H new ATOM 591 N CYS B 19 -5.406 0.966 -7.020 1.00 0.00 N ATOM 592 CA CYS B 19 -6.856 0.806 -7.279 1.00 0.00 C ATOM 593 C CYS B 19 -7.489 2.170 -7.567 1.00 0.00 C ATOM 594 O CYS B 19 -7.870 2.463 -8.683 1.00 0.00 O ATOM 595 CB CYS B 19 -7.516 0.170 -6.062 1.00 0.00 C ATOM 596 SG CYS B 19 -7.202 -1.611 -6.089 1.00 0.00 S ATOM 0 H CYS B 19 -5.157 1.710 -6.369 1.00 0.00 H new ATOM 0 HA CYS B 19 -7.002 0.163 -8.147 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -7.120 0.609 -5.146 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -8.589 0.364 -6.070 1.00 0.00 H new ATOM 601 N GLY B 20 -7.602 3.010 -6.575 1.00 0.00 N ATOM 602 CA GLY B 20 -8.206 4.351 -6.808 1.00 0.00 C ATOM 603 C GLY B 20 -9.562 4.451 -6.104 1.00 0.00 C ATOM 604 O GLY B 20 -9.641 4.575 -4.898 1.00 0.00 O ATOM 0 H GLY B 20 -7.303 2.826 -5.617 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -7.538 5.128 -6.437 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -8.330 4.521 -7.877 1.00 0.00 H new ATOM 608 N GLU B 21 -10.631 4.419 -6.854 1.00 0.00 N ATOM 609 CA GLU B 21 -11.985 4.536 -6.240 1.00 0.00 C ATOM 610 C GLU B 21 -12.346 3.256 -5.480 1.00 0.00 C ATOM 611 O GLU B 21 -13.342 3.205 -4.786 1.00 0.00 O ATOM 612 CB GLU B 21 -13.017 4.779 -7.341 1.00 0.00 C ATOM 613 CG GLU B 21 -14.151 5.648 -6.793 1.00 0.00 C ATOM 614 CD GLU B 21 -15.272 5.736 -7.830 1.00 0.00 C ATOM 615 OE1 GLU B 21 -15.149 5.097 -8.862 1.00 0.00 O ATOM 616 OE2 GLU B 21 -16.234 6.441 -7.574 1.00 0.00 O ATOM 0 H GLU B 21 -10.624 4.317 -7.869 1.00 0.00 H new ATOM 0 HA GLU B 21 -11.982 5.370 -5.538 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -12.547 5.270 -8.193 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -13.413 3.829 -7.699 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -14.533 5.224 -5.864 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -13.779 6.645 -6.559 1.00 0.00 H new ATOM 623 N ARG B 22 -11.560 2.222 -5.599 1.00 0.00 N ATOM 624 CA ARG B 22 -11.890 0.964 -4.873 1.00 0.00 C ATOM 625 C ARG B 22 -11.600 1.143 -3.380 1.00 0.00 C ATOM 626 O ARG B 22 -11.845 0.261 -2.581 1.00 0.00 O ATOM 627 CB ARG B 22 -11.050 -0.188 -5.427 1.00 0.00 C ATOM 628 CG ARG B 22 -11.976 -1.291 -5.945 1.00 0.00 C ATOM 629 CD ARG B 22 -13.044 -1.598 -4.892 1.00 0.00 C ATOM 630 NE ARG B 22 -13.570 -2.976 -5.106 1.00 0.00 N ATOM 631 CZ ARG B 22 -14.417 -3.208 -6.072 1.00 0.00 C ATOM 632 NH1 ARG B 22 -15.693 -3.013 -5.882 1.00 0.00 N ATOM 633 NH2 ARG B 22 -13.988 -3.635 -7.227 1.00 0.00 N ATOM 0 H ARG B 22 -10.710 2.193 -6.163 1.00 0.00 H new ATOM 0 HA ARG B 22 -12.947 0.735 -5.011 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -10.408 0.170 -6.232 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -10.396 -0.583 -4.649 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -12.448 -0.977 -6.876 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -11.400 -2.189 -6.167 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -12.620 -1.510 -3.892 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -13.855 -0.873 -4.959 1.00 0.00 H new ATOM 0 HE ARG B 22 -13.268 -3.737 -4.498 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -16.029 -2.679 -4.979 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -16.355 -3.194 -6.637 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -12.991 -3.788 -7.376 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -14.650 -3.816 -7.982 1.00 0.00 H new ATOM 647 N GLY B 23 -11.086 2.280 -2.997 1.00 0.00 N ATOM 648 CA GLY B 23 -10.787 2.515 -1.555 1.00 0.00 C ATOM 649 C GLY B 23 -9.736 1.513 -1.077 1.00 0.00 C ATOM 650 O GLY B 23 -9.523 0.483 -1.687 1.00 0.00 O ATOM 0 H GLY B 23 -10.860 3.056 -3.619 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -10.425 3.533 -1.410 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -11.697 2.412 -0.964 1.00 0.00 H new ATOM 654 N PHE B 24 -9.078 1.805 0.012 1.00 0.00 N ATOM 655 CA PHE B 24 -8.042 0.869 0.530 1.00 0.00 C ATOM 656 C PHE B 24 -8.190 0.729 2.047 1.00 0.00 C ATOM 657 O PHE B 24 -9.046 1.339 2.656 1.00 0.00 O ATOM 658 CB PHE B 24 -6.649 1.412 0.200 1.00 0.00 C ATOM 659 CG PHE B 24 -6.653 2.922 0.284 1.00 0.00 C ATOM 660 CD1 PHE B 24 -7.148 3.563 1.429 1.00 0.00 C ATOM 661 CD2 PHE B 24 -6.156 3.682 -0.783 1.00 0.00 C ATOM 662 CE1 PHE B 24 -7.143 4.964 1.505 1.00 0.00 C ATOM 663 CE2 PHE B 24 -6.154 5.081 -0.708 1.00 0.00 C ATOM 664 CZ PHE B 24 -6.646 5.722 0.435 1.00 0.00 C ATOM 0 H PHE B 24 -9.214 2.651 0.565 1.00 0.00 H new ATOM 0 HA PHE B 24 -8.171 -0.107 0.062 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.915 1.002 0.894 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -6.353 1.095 -0.800 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -7.533 2.979 2.252 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -5.774 3.189 -1.665 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -7.522 5.458 2.387 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -5.773 5.665 -1.532 1.00 0.00 H new ATOM 0 HZ PHE B 24 -6.643 6.800 0.493 1.00 0.00 H new ATOM 674 N PHE B 25 -7.361 -0.071 2.663 1.00 0.00 N ATOM 675 CA PHE B 25 -7.455 -0.248 4.141 1.00 0.00 C ATOM 676 C PHE B 25 -6.105 0.082 4.780 1.00 0.00 C ATOM 677 O PHE B 25 -5.269 -0.779 4.968 1.00 0.00 O ATOM 678 CB PHE B 25 -7.826 -1.698 4.463 1.00 0.00 C ATOM 679 CG PHE B 25 -9.016 -1.722 5.392 1.00 0.00 C ATOM 680 CD1 PHE B 25 -10.254 -1.231 4.957 1.00 0.00 C ATOM 681 CD2 PHE B 25 -8.883 -2.237 6.688 1.00 0.00 C ATOM 682 CE1 PHE B 25 -11.359 -1.255 5.818 1.00 0.00 C ATOM 683 CE2 PHE B 25 -9.988 -2.261 7.549 1.00 0.00 C ATOM 684 CZ PHE B 25 -11.226 -1.770 7.114 1.00 0.00 C ATOM 0 H PHE B 25 -6.624 -0.609 2.207 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.221 0.419 4.536 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.058 -2.237 3.545 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -6.980 -2.206 4.926 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -10.357 -0.834 3.958 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.929 -2.616 7.023 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -12.313 -0.876 5.483 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.885 -2.658 8.548 1.00 0.00 H new ATOM 0 HZ PHE B 25 -12.078 -1.789 7.778 1.00 0.00 H new ATOM 694 N TYR B 26 -5.886 1.323 5.117 1.00 0.00 N ATOM 695 CA TYR B 26 -4.592 1.709 5.746 1.00 0.00 C ATOM 696 C TYR B 26 -4.686 1.509 7.261 1.00 0.00 C ATOM 697 O TYR B 26 -5.636 1.927 7.893 1.00 0.00 O ATOM 698 CB TYR B 26 -4.300 3.180 5.431 1.00 0.00 C ATOM 699 CG TYR B 26 -3.213 3.698 6.340 1.00 0.00 C ATOM 700 CD1 TYR B 26 -1.877 3.339 6.114 1.00 0.00 C ATOM 701 CD2 TYR B 26 -3.542 4.544 7.406 1.00 0.00 C ATOM 702 CE1 TYR B 26 -0.870 3.827 6.957 1.00 0.00 C ATOM 703 CE2 TYR B 26 -2.535 5.031 8.249 1.00 0.00 C ATOM 704 CZ TYR B 26 -1.199 4.673 8.025 1.00 0.00 C ATOM 705 OH TYR B 26 -0.207 5.153 8.855 1.00 0.00 O ATOM 0 H TYR B 26 -6.548 2.087 4.984 1.00 0.00 H new ATOM 0 HA TYR B 26 -3.787 1.088 5.352 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -3.994 3.283 4.390 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.205 3.774 5.558 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -1.624 2.687 5.291 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -4.572 4.821 7.578 1.00 0.00 H new ATOM 0 HE1 TYR B 26 0.160 3.551 6.784 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -2.788 5.683 9.072 1.00 0.00 H new ATOM 0 HH TYR B 26 -0.605 5.726 9.543 1.00 0.00 H new ATOM 715 N THR B 27 -3.712 0.868 7.848 1.00 0.00 N ATOM 716 CA THR B 27 -3.755 0.641 9.321 1.00 0.00 C ATOM 717 C THR B 27 -2.341 0.748 9.897 1.00 0.00 C ATOM 718 O THR B 27 -1.361 0.595 9.195 1.00 0.00 O ATOM 719 CB THR B 27 -4.319 -0.752 9.607 1.00 0.00 C ATOM 720 OG1 THR B 27 -3.261 -1.700 9.598 1.00 0.00 O ATOM 721 CG2 THR B 27 -5.347 -1.121 8.536 1.00 0.00 C ATOM 0 H THR B 27 -2.891 0.493 7.373 1.00 0.00 H new ATOM 0 HA THR B 27 -4.393 1.393 9.785 1.00 0.00 H new ATOM 0 HB THR B 27 -4.802 -0.754 10.584 1.00 0.00 H new ATOM 0 HG1 THR B 27 -3.620 -2.593 9.783 1.00 0.00 H new ATOM 0 HG21 THR B 27 -5.747 -2.114 8.742 1.00 0.00 H new ATOM 0 HG22 THR B 27 -6.159 -0.394 8.545 1.00 0.00 H new ATOM 0 HG23 THR B 27 -4.869 -1.119 7.557 1.00 0.00 H new