USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 330 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 12 SER OG : rot 180:sc= 0.431 USER MOD Set 1.2: A 15 GLN : amide:sc= 0.464 K(o=0.9,f=-0.069) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc=-0.00914 K(o=-0.0091,f=-1.3) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.384 K(o=-0.38,f=-3!) USER MOD Single : B 4 GLN : amide:sc= 0.242 X(o=0.24,f=-0.097) USER MOD Single : B 5 HIS : no HE2:sc= -0.32 K(o=-0.32,f=-1.6) USER MOD Single : B 9 SER OG : rot 101:sc= 0.0685 USER MOD Single : B 10 HIS : no HD1:sc= 0 K(o=0,f=-1.7) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 9 N ILE A 2 1.491 -0.400 -4.150 1.00 25.00 N ATOM 10 CA ILE A 2 0.985 -0.137 -5.496 1.00 25.00 C ATOM 11 C ILE A 2 -0.003 -1.234 -5.952 1.00 25.00 C ATOM 12 O ILE A 2 -0.941 -0.965 -6.689 1.00 25.00 O ATOM 13 CB ILE A 2 2.174 -0.021 -6.525 1.00 25.00 C ATOM 14 CG1 ILE A 2 1.741 0.761 -7.789 1.00 25.00 C ATOM 15 CG2 ILE A 2 2.747 -1.395 -6.905 1.00 25.00 C ATOM 16 CD1 ILE A 2 1.559 2.275 -7.561 1.00 25.00 C ATOM 0 HA ILE A 2 0.449 0.812 -5.465 1.00 25.00 H new ATOM 0 HB ILE A 2 2.970 0.536 -6.030 1.00 25.00 H new ATOM 0 HG12 ILE A 2 2.486 0.609 -8.570 1.00 25.00 H new ATOM 0 HG13 ILE A 2 0.803 0.345 -8.157 1.00 25.00 H new ATOM 0 HG21 ILE A 2 3.563 -1.265 -7.616 1.00 25.00 H new ATOM 0 HG22 ILE A 2 3.121 -1.893 -6.011 1.00 25.00 H new ATOM 0 HG23 ILE A 2 1.964 -2.003 -7.359 1.00 25.00 H new ATOM 0 HD11 ILE A 2 1.256 2.750 -8.494 1.00 25.00 H new ATOM 0 HD12 ILE A 2 0.792 2.439 -6.804 1.00 25.00 H new ATOM 0 HD13 ILE A 2 2.501 2.708 -7.223 1.00 25.00 H new ATOM 28 N VAL A 3 0.146 -2.446 -5.405 1.00 25.00 N ATOM 29 CA VAL A 3 -0.771 -3.558 -5.720 1.00 25.00 C ATOM 30 C VAL A 3 -2.185 -3.188 -5.274 1.00 25.00 C ATOM 31 O VAL A 3 -3.164 -3.376 -6.022 1.00 25.00 O ATOM 32 CB VAL A 3 -0.328 -4.894 -5.009 1.00 25.00 C ATOM 33 CG1 VAL A 3 -1.353 -6.038 -5.281 1.00 25.00 C ATOM 34 CG2 VAL A 3 1.091 -5.320 -5.454 1.00 25.00 C ATOM 0 H VAL A 3 0.887 -2.685 -4.746 1.00 25.00 H new ATOM 0 HA VAL A 3 -0.745 -3.725 -6.797 1.00 25.00 H new ATOM 0 HB VAL A 3 -0.304 -4.704 -3.936 1.00 25.00 H new ATOM 0 HG11 VAL A 3 -1.024 -6.948 -4.780 1.00 25.00 H new ATOM 0 HG12 VAL A 3 -2.332 -5.747 -4.900 1.00 25.00 H new ATOM 0 HG13 VAL A 3 -1.420 -6.219 -6.354 1.00 25.00 H new ATOM 0 HG21 VAL A 3 1.369 -6.244 -4.947 1.00 25.00 H new ATOM 0 HG22 VAL A 3 1.102 -5.480 -6.532 1.00 25.00 H new ATOM 0 HG23 VAL A 3 1.804 -4.536 -5.197 1.00 25.00 H new ATOM 44 N GLU A 4 -2.297 -2.588 -4.096 1.00 25.00 N ATOM 45 CA GLU A 4 -3.602 -2.188 -3.586 1.00 25.00 C ATOM 46 C GLU A 4 -4.257 -1.128 -4.450 1.00 25.00 C ATOM 47 O GLU A 4 -5.443 -1.203 -4.734 1.00 25.00 O ATOM 48 CB GLU A 4 -3.455 -1.655 -2.177 1.00 25.00 C ATOM 49 CG GLU A 4 -4.476 -2.223 -1.195 1.00 25.00 C ATOM 50 CD GLU A 4 -4.495 -1.466 0.108 1.00 25.00 C ATOM 51 OE1 GLU A 4 -4.670 -0.278 0.180 1.00 25.00 O ATOM 52 OE2 GLU A 4 -4.300 -2.211 1.148 1.00 25.00 O ATOM 0 H GLU A 4 -1.512 -2.370 -3.483 1.00 25.00 H new ATOM 0 HA GLU A 4 -4.240 -3.072 -3.599 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -2.452 -1.881 -1.816 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -3.549 -0.569 -2.197 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -5.468 -2.192 -1.646 1.00 25.00 H new ATOM 0 HG3 GLU A 4 -4.247 -3.271 -1.001 1.00 25.00 H new ATOM 60 N GLN A 5 -3.470 -0.156 -4.881 1.00 25.00 N ATOM 61 CA GLN A 5 -3.979 0.931 -5.695 1.00 25.00 C ATOM 62 C GLN A 5 -4.438 0.434 -7.079 1.00 25.00 C ATOM 63 O GLN A 5 -5.528 0.769 -7.526 1.00 25.00 O ATOM 64 CB GLN A 5 -2.926 2.043 -5.840 1.00 25.00 C ATOM 65 CG GLN A 5 -2.882 2.993 -4.605 1.00 25.00 C ATOM 66 CD GLN A 5 -1.502 3.196 -4.049 1.00 25.00 C ATOM 67 OE1 GLN A 5 -0.548 3.351 -4.790 1.00 25.00 O ATOM 68 NE2 GLN A 5 -1.382 3.162 -2.749 1.00 25.00 N ATOM 0 H GLN A 5 -2.472 -0.099 -4.679 1.00 25.00 H new ATOM 0 HA GLN A 5 -4.850 1.343 -5.186 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -1.944 1.592 -5.982 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -3.141 2.627 -6.735 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -3.297 3.961 -4.887 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -3.523 2.587 -3.823 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -2.207 3.030 -2.164 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -0.463 3.267 -2.319 1.00 25.00 H new ATOM 77 N CYS A 6 -3.654 -0.425 -7.712 1.00 25.00 N ATOM 78 CA CYS A 6 -4.057 -0.969 -8.995 1.00 25.00 C ATOM 79 C CYS A 6 -5.221 -1.941 -8.876 1.00 25.00 C ATOM 80 O CYS A 6 -6.000 -2.124 -9.801 1.00 25.00 O ATOM 81 CB CYS A 6 -2.893 -1.660 -9.701 1.00 25.00 C ATOM 82 SG CYS A 6 -2.450 -0.895 -11.291 1.00 25.00 S ATOM 0 H CYS A 6 -2.753 -0.754 -7.365 1.00 25.00 H new ATOM 0 HA CYS A 6 -4.384 -0.116 -9.590 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -2.022 -1.647 -9.046 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -3.150 -2.706 -9.869 1.00 25.00 H new ATOM 87 N CYS A 7 -5.384 -2.531 -7.701 1.00 25.00 N ATOM 88 CA CYS A 7 -6.496 -3.413 -7.459 1.00 25.00 C ATOM 89 C CYS A 7 -7.796 -2.607 -7.319 1.00 25.00 C ATOM 90 O CYS A 7 -8.813 -2.982 -7.911 1.00 25.00 O ATOM 91 CB CYS A 7 -6.244 -4.244 -6.201 1.00 25.00 C ATOM 92 SG CYS A 7 -7.318 -5.707 -6.048 1.00 25.00 S ATOM 0 H CYS A 7 -4.756 -2.410 -6.906 1.00 25.00 H new ATOM 0 HA CYS A 7 -6.599 -4.089 -8.308 1.00 25.00 H new ATOM 0 HB2 CYS A 7 -5.203 -4.568 -6.195 1.00 25.00 H new ATOM 0 HB3 CYS A 7 -6.385 -3.610 -5.326 1.00 25.00 H new ATOM 97 N THR A 8 -7.774 -1.540 -6.539 1.00 25.00 N ATOM 98 CA THR A 8 -8.994 -0.766 -6.224 1.00 25.00 C ATOM 99 C THR A 8 -9.311 0.344 -7.224 1.00 25.00 C ATOM 100 O THR A 8 -10.463 0.754 -7.343 1.00 25.00 O ATOM 101 CB THR A 8 -8.930 -0.158 -4.771 1.00 25.00 C ATOM 102 OG1 THR A 8 -10.242 0.252 -4.363 1.00 25.00 O ATOM 103 CG2 THR A 8 -7.973 1.036 -4.667 1.00 25.00 C ATOM 0 H THR A 8 -6.926 -1.177 -6.103 1.00 25.00 H new ATOM 0 HA THR A 8 -9.805 -1.492 -6.290 1.00 25.00 H new ATOM 0 HB THR A 8 -8.548 -0.940 -4.115 1.00 25.00 H new ATOM 0 HG1 THR A 8 -10.201 0.628 -3.459 1.00 25.00 H new ATOM 0 HG21 THR A 8 -7.971 1.412 -3.644 1.00 25.00 H new ATOM 0 HG22 THR A 8 -6.966 0.720 -4.940 1.00 25.00 H new ATOM 0 HG23 THR A 8 -8.301 1.825 -5.343 1.00 25.00 H new ATOM 111 N SER A 9 -8.321 0.805 -7.980 1.00 25.00 N ATOM 112 CA SER A 9 -8.537 1.850 -9.005 1.00 25.00 C ATOM 113 C SER A 9 -8.204 1.249 -10.347 1.00 25.00 C ATOM 114 O SER A 9 -7.646 0.160 -10.425 1.00 25.00 O ATOM 115 CB SER A 9 -7.652 3.068 -8.719 1.00 25.00 C ATOM 116 OG SER A 9 -8.060 4.150 -9.533 1.00 25.00 O ATOM 0 H SER A 9 -7.357 0.479 -7.911 1.00 25.00 H new ATOM 0 HA SER A 9 -9.573 2.190 -8.993 1.00 25.00 H new ATOM 0 HB2 SER A 9 -7.724 3.344 -7.667 1.00 25.00 H new ATOM 0 HB3 SER A 9 -6.607 2.826 -8.915 1.00 25.00 H new ATOM 0 HG SER A 9 -7.495 4.929 -9.349 1.00 25.00 H new ATOM 122 N ILE A 10 -8.595 1.927 -11.421 1.00 25.00 N ATOM 123 CA ILE A 10 -8.359 1.440 -12.773 1.00 25.00 C ATOM 124 C ILE A 10 -6.953 1.872 -13.171 1.00 25.00 C ATOM 125 O ILE A 10 -6.620 3.058 -13.086 1.00 25.00 O ATOM 126 CB ILE A 10 -9.440 2.001 -13.774 1.00 25.00 C ATOM 127 CG1 ILE A 10 -10.842 1.433 -13.474 1.00 25.00 C ATOM 128 CG2 ILE A 10 -9.021 1.742 -15.265 1.00 25.00 C ATOM 129 CD1 ILE A 10 -11.075 -0.012 -13.938 1.00 25.00 C ATOM 0 H ILE A 10 -9.081 2.823 -11.379 1.00 25.00 H new ATOM 0 HA ILE A 10 -8.443 0.354 -12.809 1.00 25.00 H new ATOM 0 HB ILE A 10 -9.493 3.080 -13.628 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -11.015 1.485 -12.399 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -11.585 2.074 -13.948 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -9.786 2.140 -15.932 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -8.071 2.236 -15.467 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -8.915 0.670 -15.432 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -12.089 -0.318 -13.681 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -10.940 -0.074 -15.018 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -10.361 -0.672 -13.445 1.00 25.00 H new ATOM 141 N CYS A 11 -6.129 0.919 -13.561 1.00 25.00 N ATOM 142 CA CYS A 11 -4.762 1.224 -13.972 1.00 25.00 C ATOM 143 C CYS A 11 -4.795 1.676 -15.426 1.00 25.00 C ATOM 144 O CYS A 11 -5.749 1.348 -16.163 1.00 25.00 O ATOM 145 CB CYS A 11 -3.896 -0.024 -13.857 1.00 25.00 C ATOM 146 SG CYS A 11 -4.178 -0.973 -12.334 1.00 25.00 S ATOM 0 H CYS A 11 -6.375 -0.070 -13.604 1.00 25.00 H new ATOM 0 HA CYS A 11 -4.346 2.004 -13.334 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -4.086 -0.668 -14.716 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -2.847 0.267 -13.904 1.00 25.00 H new ATOM 151 N SER A 12 -3.771 2.371 -15.863 1.00 25.00 N ATOM 152 CA SER A 12 -3.648 2.771 -17.252 1.00 25.00 C ATOM 153 C SER A 12 -2.284 2.392 -17.765 1.00 25.00 C ATOM 154 O SER A 12 -1.371 2.180 -16.960 1.00 25.00 O ATOM 155 CB SER A 12 -3.838 4.278 -17.389 1.00 25.00 C ATOM 156 OG SER A 12 -4.154 4.878 -16.138 1.00 25.00 O ATOM 0 H SER A 12 -2.999 2.676 -15.270 1.00 25.00 H new ATOM 0 HA SER A 12 -4.417 2.262 -17.834 1.00 25.00 H new ATOM 0 HB2 SER A 12 -2.929 4.726 -17.789 1.00 25.00 H new ATOM 0 HB3 SER A 12 -4.635 4.482 -18.104 1.00 25.00 H new ATOM 0 HG SER A 12 -4.268 5.844 -16.258 1.00 25.00 H new ATOM 162 N LEU A 13 -2.136 2.339 -19.078 1.00 25.00 N ATOM 163 CA LEU A 13 -0.868 1.929 -19.689 1.00 25.00 C ATOM 164 C LEU A 13 0.277 2.811 -19.200 1.00 25.00 C ATOM 165 O LEU A 13 1.384 2.345 -18.969 1.00 25.00 O ATOM 166 CB LEU A 13 -0.958 2.055 -21.217 1.00 25.00 C ATOM 167 CG LEU A 13 -1.840 1.095 -22.001 1.00 25.00 C ATOM 168 CD1 LEU A 13 -1.927 1.576 -23.456 1.00 25.00 C ATOM 169 CD2 LEU A 13 -1.252 -0.285 -21.983 1.00 25.00 C ATOM 0 H LEU A 13 -2.871 2.572 -19.745 1.00 25.00 H new ATOM 0 HA LEU A 13 -0.677 0.894 -19.405 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -1.298 3.066 -21.441 1.00 25.00 H new ATOM 0 HB3 LEU A 13 0.054 1.964 -21.612 1.00 25.00 H new ATOM 0 HG LEU A 13 -2.830 1.068 -21.546 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -2.557 0.895 -24.027 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -2.357 2.577 -23.483 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -0.928 1.598 -23.892 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -1.894 -0.961 -22.548 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -0.260 -0.264 -22.435 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -1.174 -0.634 -20.953 1.00 25.00 H new ATOM 181 N TYR A 14 -0.001 4.098 -19.035 1.00 25.00 N ATOM 182 CA TYR A 14 1.003 5.053 -18.617 1.00 25.00 C ATOM 183 C TYR A 14 1.490 4.749 -17.194 1.00 25.00 C ATOM 184 O TYR A 14 2.674 4.825 -16.898 1.00 25.00 O ATOM 185 CB TYR A 14 0.430 6.460 -18.661 1.00 25.00 C ATOM 186 CG TYR A 14 -0.755 6.591 -19.611 1.00 25.00 C ATOM 187 CD1 TYR A 14 -0.624 6.346 -20.996 1.00 25.00 C ATOM 188 CD2 TYR A 14 -2.024 6.970 -19.122 1.00 25.00 C ATOM 189 CE1 TYR A 14 -1.742 6.447 -21.860 1.00 25.00 C ATOM 190 CE2 TYR A 14 -3.130 7.086 -19.987 1.00 25.00 C ATOM 191 CZ TYR A 14 -2.985 6.812 -21.351 1.00 25.00 C ATOM 192 OH TYR A 14 -4.073 6.921 -22.184 1.00 25.00 O ATOM 0 H TYR A 14 -0.925 4.502 -19.188 1.00 25.00 H new ATOM 0 HA TYR A 14 1.848 4.977 -19.301 1.00 25.00 H new ATOM 0 HB2 TYR A 14 0.118 6.751 -17.658 1.00 25.00 H new ATOM 0 HB3 TYR A 14 1.212 7.155 -18.966 1.00 25.00 H new ATOM 0 HD1 TYR A 14 0.341 6.078 -21.401 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -2.149 7.174 -18.069 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -1.630 6.241 -22.914 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -4.091 7.387 -19.596 1.00 25.00 H new ATOM 0 HH TYR A 14 -4.860 7.184 -21.662 1.00 25.00 H new ATOM 202 N GLN A 15 0.554 4.388 -16.327 1.00 25.00 N ATOM 203 CA GLN A 15 0.896 4.103 -14.935 1.00 25.00 C ATOM 204 C GLN A 15 1.736 2.838 -14.925 1.00 25.00 C ATOM 205 O GLN A 15 2.758 2.766 -14.222 1.00 25.00 O ATOM 206 CB GLN A 15 -0.367 3.918 -14.085 1.00 25.00 C ATOM 207 CG GLN A 15 -1.321 5.116 -14.087 1.00 25.00 C ATOM 208 CD GLN A 15 -2.273 5.083 -12.900 1.00 25.00 C ATOM 209 OE1 GLN A 15 -1.861 5.099 -11.762 1.00 25.00 O ATOM 210 NE2 GLN A 15 -3.530 5.038 -13.174 1.00 25.00 N ATOM 0 H GLN A 15 -0.435 4.286 -16.555 1.00 25.00 H new ATOM 0 HA GLN A 15 1.450 4.937 -14.505 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -0.906 3.041 -14.445 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -0.070 3.709 -13.057 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -0.744 6.040 -14.064 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -1.895 5.122 -15.013 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -3.840 5.026 -14.146 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -4.216 5.015 -12.419 1.00 25.00 H new ATOM 219 N LEU A 16 1.335 1.851 -15.711 1.00 25.00 N ATOM 220 CA LEU A 16 2.085 0.605 -15.785 1.00 25.00 C ATOM 221 C LEU A 16 3.500 0.852 -16.320 1.00 25.00 C ATOM 222 O LEU A 16 4.466 0.311 -15.805 1.00 25.00 O ATOM 223 CB LEU A 16 1.334 -0.416 -16.646 1.00 25.00 C ATOM 224 CG LEU A 16 -0.017 -0.896 -16.094 1.00 25.00 C ATOM 225 CD1 LEU A 16 -0.734 -1.746 -17.119 1.00 25.00 C ATOM 226 CD2 LEU A 16 0.114 -1.696 -14.766 1.00 25.00 C ATOM 0 H LEU A 16 0.504 1.886 -16.301 1.00 25.00 H new ATOM 0 HA LEU A 16 2.181 0.195 -14.779 1.00 25.00 H new ATOM 0 HB2 LEU A 16 1.168 0.021 -17.631 1.00 25.00 H new ATOM 0 HB3 LEU A 16 1.976 -1.285 -16.787 1.00 25.00 H new ATOM 0 HG LEU A 16 -0.593 0.004 -15.878 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -1.689 -2.078 -16.712 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -0.908 -1.159 -18.021 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -0.122 -2.614 -17.364 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -0.875 -2.006 -14.429 1.00 25.00 H new ATOM 0 HD22 LEU A 16 0.734 -2.577 -14.932 1.00 25.00 H new ATOM 0 HD23 LEU A 16 0.575 -1.066 -14.006 1.00 25.00 H new ATOM 238 N GLU A 17 3.613 1.697 -17.342 1.00 25.00 N ATOM 239 CA GLU A 17 4.915 2.084 -17.912 1.00 25.00 C ATOM 240 C GLU A 17 5.803 2.786 -16.872 1.00 25.00 C ATOM 241 O GLU A 17 7.018 2.599 -16.864 1.00 25.00 O ATOM 242 CB GLU A 17 4.685 2.990 -19.127 1.00 25.00 C ATOM 243 CG GLU A 17 4.251 2.202 -20.375 1.00 25.00 C ATOM 244 CD GLU A 17 5.405 1.893 -21.297 1.00 25.00 C ATOM 245 OE1 GLU A 17 5.500 2.310 -22.403 1.00 25.00 O ATOM 246 OE2 GLU A 17 6.302 1.114 -20.784 1.00 25.00 O ATOM 0 H GLU A 17 2.814 2.134 -17.801 1.00 25.00 H new ATOM 0 HA GLU A 17 5.440 1.181 -18.224 1.00 25.00 H new ATOM 0 HB2 GLU A 17 3.922 3.730 -18.885 1.00 25.00 H new ATOM 0 HB3 GLU A 17 5.602 3.537 -19.347 1.00 25.00 H new ATOM 0 HG2 GLU A 17 3.779 1.270 -20.065 1.00 25.00 H new ATOM 0 HG3 GLU A 17 3.500 2.775 -20.919 1.00 25.00 H new ATOM 254 N ASN A 18 5.199 3.529 -15.970 1.00 25.00 N ATOM 255 CA ASN A 18 5.945 4.203 -14.930 1.00 25.00 C ATOM 256 C ASN A 18 6.526 3.247 -13.883 1.00 25.00 C ATOM 257 O ASN A 18 7.345 3.642 -13.058 1.00 25.00 O ATOM 258 CB ASN A 18 5.071 5.236 -14.205 1.00 25.00 C ATOM 259 CG ASN A 18 4.825 6.475 -15.001 1.00 25.00 C ATOM 260 OD1 ASN A 18 5.557 6.816 -15.899 1.00 25.00 O ATOM 261 ND2 ASN A 18 3.757 7.144 -14.683 1.00 25.00 N ATOM 0 H ASN A 18 4.191 3.682 -15.936 1.00 25.00 H new ATOM 0 HA ASN A 18 6.773 4.692 -15.442 1.00 25.00 H new ATOM 0 HB2 ASN A 18 4.114 4.778 -13.956 1.00 25.00 H new ATOM 0 HB3 ASN A 18 5.549 5.508 -13.264 1.00 25.00 H new ATOM 0 HD21 ASN A 18 3.512 7.989 -15.199 1.00 25.00 H new ATOM 0 HD22 ASN A 18 3.164 6.824 -13.918 1.00 25.00 H new ATOM 268 N TYR A 19 6.121 1.973 -13.905 1.00 25.00 N ATOM 269 CA TYR A 19 6.677 1.007 -12.941 1.00 25.00 C ATOM 270 C TYR A 19 7.837 0.247 -13.605 1.00 25.00 C ATOM 271 O TYR A 19 8.444 -0.670 -13.030 1.00 25.00 O ATOM 272 CB TYR A 19 5.613 -0.030 -12.530 1.00 25.00 C ATOM 273 CG TYR A 19 4.279 0.528 -12.027 1.00 25.00 C ATOM 274 CD1 TYR A 19 4.174 1.811 -11.444 1.00 25.00 C ATOM 275 CD2 TYR A 19 3.120 -0.256 -12.128 1.00 25.00 C ATOM 276 CE1 TYR A 19 2.914 2.325 -11.050 1.00 25.00 C ATOM 277 CE2 TYR A 19 1.858 0.260 -11.717 1.00 25.00 C ATOM 278 CZ TYR A 19 1.764 1.535 -11.214 1.00 25.00 C ATOM 279 OH TYR A 19 0.536 1.991 -10.876 1.00 25.00 O ATOM 0 H TYR A 19 5.434 1.592 -14.555 1.00 25.00 H new ATOM 0 HA TYR A 19 7.013 1.556 -12.061 1.00 25.00 H new ATOM 0 HB2 TYR A 19 5.413 -0.673 -13.387 1.00 25.00 H new ATOM 0 HB3 TYR A 19 6.035 -0.662 -11.749 1.00 25.00 H new ATOM 0 HD1 TYR A 19 5.063 2.406 -11.297 1.00 25.00 H new ATOM 0 HD2 TYR A 19 3.185 -1.260 -12.521 1.00 25.00 H new ATOM 0 HE1 TYR A 19 2.838 3.316 -10.627 1.00 25.00 H new ATOM 0 HE2 TYR A 19 0.972 -0.353 -11.801 1.00 25.00 H new ATOM 0 HH TYR A 19 -0.133 1.300 -11.064 1.00 25.00 H new ATOM 289 N CYS A 20 8.133 0.646 -14.836 1.00 25.00 N ATOM 290 CA CYS A 20 9.187 0.089 -15.663 1.00 25.00 C ATOM 291 C CYS A 20 10.103 1.245 -15.981 1.00 25.00 C ATOM 292 O CYS A 20 10.010 2.308 -15.384 1.00 25.00 O ATOM 293 CB CYS A 20 8.611 -0.481 -16.960 1.00 25.00 C ATOM 294 SG CYS A 20 7.320 -1.741 -16.781 1.00 25.00 S ATOM 0 H CYS A 20 7.622 1.397 -15.301 1.00 25.00 H new ATOM 0 HA CYS A 20 9.705 -0.723 -15.152 1.00 25.00 H new ATOM 0 HB2 CYS A 20 8.205 0.344 -17.545 1.00 25.00 H new ATOM 0 HB3 CYS A 20 9.429 -0.910 -17.538 1.00 25.00 H new ATOM 299 N ASN A 21 10.943 1.110 -17.013 1.00 25.00 N ATOM 300 CA ASN A 21 11.721 2.243 -17.555 1.00 25.00 C ATOM 301 C ASN A 21 10.821 3.167 -18.377 1.00 25.00 C ATOM 302 O ASN A 21 10.442 2.945 -19.511 1.00 25.00 O ATOM 303 CB ASN A 21 12.906 1.748 -18.386 1.00 25.00 C ATOM 304 CG ASN A 21 13.675 2.892 -18.954 1.00 25.00 C ATOM 305 OD1 ASN A 21 14.448 3.554 -18.308 1.00 25.00 O ATOM 306 ND2 ASN A 21 13.545 3.136 -20.262 1.00 25.00 N ATOM 307 OXT ASN A 21 10.449 4.230 -17.716 1.00 25.00 O ATOM 0 H ASN A 21 11.106 0.226 -17.495 1.00 25.00 H new ATOM 0 HA ASN A 21 12.121 2.814 -16.717 1.00 25.00 H new ATOM 0 HB2 ASN A 21 13.561 1.138 -17.764 1.00 25.00 H new ATOM 0 HB3 ASN A 21 12.547 1.110 -19.193 1.00 25.00 H new ATOM 0 HD21 ASN A 21 14.096 3.874 -20.700 1.00 25.00 H new ATOM 0 HD22 ASN A 21 12.895 2.584 -20.822 1.00 25.00 H new ATOM 316 N PHE B 1 -5.206 -3.591 -25.758 1.00 25.00 N ATOM 317 CA PHE B 1 -5.262 -3.475 -24.294 1.00 25.00 C ATOM 318 C PHE B 1 -6.555 -2.825 -23.795 1.00 25.00 C ATOM 319 O PHE B 1 -7.107 -1.933 -24.387 1.00 25.00 O ATOM 320 CB PHE B 1 -4.026 -2.679 -23.851 1.00 25.00 C ATOM 321 CG PHE B 1 -3.864 -2.568 -22.336 1.00 25.00 C ATOM 322 CD1 PHE B 1 -4.541 -1.593 -21.624 1.00 25.00 C ATOM 323 CD2 PHE B 1 -2.981 -3.422 -21.670 1.00 25.00 C ATOM 324 CE1 PHE B 1 -4.375 -1.483 -20.255 1.00 25.00 C ATOM 325 CE2 PHE B 1 -2.796 -3.295 -20.304 1.00 25.00 C ATOM 326 CZ PHE B 1 -3.494 -2.326 -19.595 1.00 25.00 C ATOM 0 H1 PHE B 1 -4.309 -4.038 -26.037 1.00 25.00 H new ATOM 0 H2 PHE B 1 -6.001 -4.173 -26.091 1.00 25.00 H new ATOM 0 H3 PHE B 1 -5.268 -2.644 -26.184 1.00 25.00 H new ATOM 0 HA PHE B 1 -5.260 -4.472 -23.854 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -3.136 -3.150 -24.267 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -4.083 -1.676 -24.274 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -5.203 -0.914 -22.141 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -2.444 -4.180 -22.220 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -4.931 -0.741 -19.701 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -2.108 -3.950 -19.789 1.00 25.00 H new ATOM 0 HZ PHE B 1 -3.350 -2.229 -18.529 1.00 25.00 H new ATOM 337 N VAL B 2 -7.006 -3.295 -22.638 1.00 25.00 N ATOM 338 CA VAL B 2 -8.202 -2.759 -22.005 1.00 25.00 C ATOM 339 C VAL B 2 -7.817 -2.293 -20.604 1.00 25.00 C ATOM 340 O VAL B 2 -7.168 -3.011 -19.839 1.00 25.00 O ATOM 341 CB VAL B 2 -9.365 -3.809 -22.007 1.00 25.00 C ATOM 342 CG1 VAL B 2 -8.947 -5.117 -21.342 1.00 25.00 C ATOM 343 CG2 VAL B 2 -10.587 -3.252 -21.268 1.00 25.00 C ATOM 0 H VAL B 2 -6.558 -4.050 -22.118 1.00 25.00 H new ATOM 0 HA VAL B 2 -8.588 -1.907 -22.565 1.00 25.00 H new ATOM 0 HB VAL B 2 -9.613 -4.009 -23.049 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -9.781 -5.819 -21.363 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -8.100 -5.544 -21.879 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -8.661 -4.924 -20.308 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -11.387 -3.993 -21.278 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -10.316 -3.024 -20.237 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -10.928 -2.343 -21.763 1.00 25.00 H new ATOM 353 N ASN B 3 -8.167 -1.054 -20.299 1.00 25.00 N ATOM 354 CA ASN B 3 -7.884 -0.463 -19.005 1.00 25.00 C ATOM 355 C ASN B 3 -8.842 -1.075 -17.994 1.00 25.00 C ATOM 356 O ASN B 3 -10.050 -1.057 -18.180 1.00 25.00 O ATOM 357 CB ASN B 3 -8.018 1.067 -19.032 1.00 25.00 C ATOM 358 CG ASN B 3 -9.364 1.544 -19.559 1.00 25.00 C ATOM 359 OD1 ASN B 3 -9.699 1.317 -20.710 1.00 25.00 O ATOM 360 ND2 ASN B 3 -10.100 2.252 -18.735 1.00 25.00 N ATOM 0 H ASN B 3 -8.655 -0.431 -20.943 1.00 25.00 H new ATOM 0 HA ASN B 3 -6.851 -0.674 -18.727 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -7.872 1.455 -18.024 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -7.224 1.483 -19.652 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -10.991 2.637 -19.049 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -9.781 2.417 -17.780 1.00 25.00 H new ATOM 367 N GLN B 4 -8.288 -1.625 -16.941 1.00 25.00 N ATOM 368 CA GLN B 4 -9.055 -2.377 -15.970 1.00 25.00 C ATOM 369 C GLN B 4 -8.349 -2.351 -14.627 1.00 25.00 C ATOM 370 O GLN B 4 -7.267 -1.769 -14.489 1.00 25.00 O ATOM 371 CB GLN B 4 -9.225 -3.830 -16.459 1.00 25.00 C ATOM 372 CG GLN B 4 -7.902 -4.586 -16.644 1.00 25.00 C ATOM 373 CD GLN B 4 -8.098 -6.072 -16.884 1.00 25.00 C ATOM 374 OE1 GLN B 4 -7.972 -6.561 -17.973 1.00 25.00 O ATOM 375 NE2 GLN B 4 -8.366 -6.805 -15.817 1.00 25.00 N ATOM 0 H GLN B 4 -7.292 -1.565 -16.730 1.00 25.00 H new ATOM 0 HA GLN B 4 -10.040 -1.925 -15.856 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -9.845 -4.372 -15.745 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -9.763 -3.823 -17.407 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -7.359 -4.156 -17.485 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -7.282 -4.445 -15.759 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -8.467 -6.360 -14.905 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -8.471 -7.816 -15.906 1.00 25.00 H new ATOM 384 N HIS B 5 -8.934 -3.011 -13.644 1.00 25.00 N ATOM 385 CA HIS B 5 -8.289 -3.205 -12.341 1.00 25.00 C ATOM 386 C HIS B 5 -7.347 -4.386 -12.504 1.00 25.00 C ATOM 387 O HIS B 5 -7.724 -5.352 -13.185 1.00 25.00 O ATOM 388 CB HIS B 5 -9.353 -3.545 -11.287 1.00 25.00 C ATOM 389 CG HIS B 5 -10.297 -2.422 -10.985 1.00 25.00 C ATOM 390 ND1 HIS B 5 -9.983 -1.389 -10.132 1.00 25.00 N ATOM 391 CD2 HIS B 5 -11.571 -2.161 -11.387 1.00 25.00 C ATOM 392 CE1 HIS B 5 -11.001 -0.555 -10.068 1.00 25.00 C ATOM 393 NE2 HIS B 5 -11.978 -1.008 -10.789 1.00 25.00 N ATOM 0 H HIS B 5 -9.862 -3.428 -13.716 1.00 25.00 H new ATOM 0 HA HIS B 5 -7.758 -2.308 -12.021 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -9.927 -4.405 -11.631 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -8.853 -3.843 -10.365 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -9.102 -1.285 -9.629 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -12.158 -2.765 -12.064 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -11.019 0.365 -9.502 1.00 25.00 H new ATOM 402 N LEU B 6 -6.172 -4.346 -11.877 1.00 25.00 N ATOM 403 CA LEU B 6 -5.240 -5.474 -11.929 1.00 25.00 C ATOM 404 C LEU B 6 -4.870 -5.759 -10.477 1.00 25.00 C ATOM 405 O LEU B 6 -4.587 -4.857 -9.721 1.00 25.00 O ATOM 406 CB LEU B 6 -3.956 -5.102 -12.690 1.00 25.00 C ATOM 407 CG LEU B 6 -3.917 -5.022 -14.226 1.00 25.00 C ATOM 408 CD1 LEU B 6 -4.569 -6.200 -14.907 1.00 25.00 C ATOM 409 CD2 LEU B 6 -4.519 -3.750 -14.754 1.00 25.00 C ATOM 0 H LEU B 6 -5.843 -3.550 -11.330 1.00 25.00 H new ATOM 0 HA LEU B 6 -5.694 -6.325 -12.437 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -3.639 -4.129 -12.316 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -3.194 -5.822 -12.393 1.00 25.00 H new ATOM 0 HG LEU B 6 -2.854 -5.039 -14.468 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -4.505 -6.077 -15.988 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -4.058 -7.118 -14.615 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -5.616 -6.258 -14.610 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -4.465 -3.746 -15.843 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -5.561 -3.684 -14.442 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -3.968 -2.896 -14.361 1.00 25.00 H new ATOM 421 N CYS B 7 -4.934 -7.017 -10.081 1.00 25.00 N ATOM 422 CA CYS B 7 -4.696 -7.419 -8.690 1.00 25.00 C ATOM 423 C CYS B 7 -3.830 -8.685 -8.622 1.00 25.00 C ATOM 424 O CYS B 7 -3.944 -9.537 -9.512 1.00 25.00 O ATOM 425 CB CYS B 7 -6.040 -7.632 -8.005 1.00 25.00 C ATOM 426 SG CYS B 7 -6.025 -7.265 -6.222 1.00 25.00 S ATOM 0 H CYS B 7 -5.151 -7.793 -10.706 1.00 25.00 H new ATOM 0 HA CYS B 7 -4.148 -6.632 -8.172 1.00 25.00 H new ATOM 0 HB2 CYS B 7 -6.787 -7.003 -8.489 1.00 25.00 H new ATOM 0 HB3 CYS B 7 -6.351 -8.666 -8.151 1.00 25.00 H new ATOM 431 N GLY B 8 -2.985 -8.798 -7.613 1.00 25.00 N ATOM 432 CA GLY B 8 -2.174 -9.992 -7.481 1.00 25.00 C ATOM 433 C GLY B 8 -1.343 -10.282 -8.740 1.00 25.00 C ATOM 434 O GLY B 8 -0.753 -9.383 -9.328 1.00 25.00 O ATOM 0 H GLY B 8 -2.844 -8.094 -6.888 1.00 25.00 H new ATOM 0 HA2 GLY B 8 -1.506 -9.881 -6.627 1.00 25.00 H new ATOM 0 HA3 GLY B 8 -2.820 -10.845 -7.272 1.00 25.00 H new ATOM 438 N SER B 9 -1.372 -11.528 -9.189 1.00 25.00 N ATOM 439 CA SER B 9 -0.634 -11.952 -10.380 1.00 25.00 C ATOM 440 C SER B 9 -1.008 -11.234 -11.677 1.00 25.00 C ATOM 441 O SER B 9 -0.262 -11.213 -12.650 1.00 25.00 O ATOM 442 CB SER B 9 -0.840 -13.451 -10.542 1.00 25.00 C ATOM 443 OG SER B 9 -0.869 -14.062 -9.266 1.00 25.00 O ATOM 0 H SER B 9 -1.905 -12.275 -8.743 1.00 25.00 H new ATOM 0 HA SER B 9 0.410 -11.685 -10.213 1.00 25.00 H new ATOM 0 HB2 SER B 9 -1.772 -13.646 -11.072 1.00 25.00 H new ATOM 0 HB3 SER B 9 -0.037 -13.877 -11.143 1.00 25.00 H new ATOM 0 HG SER B 9 -1.798 -14.240 -9.009 1.00 25.00 H new ATOM 449 N HIS B 10 -2.194 -10.601 -11.707 1.00 25.00 N ATOM 450 CA HIS B 10 -2.617 -9.901 -12.928 1.00 25.00 C ATOM 451 C HIS B 10 -1.801 -8.624 -13.152 1.00 25.00 C ATOM 452 O HIS B 10 -1.660 -8.198 -14.299 1.00 25.00 O ATOM 453 CB HIS B 10 -4.110 -9.570 -12.848 1.00 25.00 C ATOM 454 CG HIS B 10 -4.902 -10.179 -13.965 1.00 25.00 C ATOM 455 ND1 HIS B 10 -5.316 -9.478 -15.097 1.00 25.00 N ATOM 456 CD2 HIS B 10 -5.358 -11.454 -14.168 1.00 25.00 C ATOM 457 CE1 HIS B 10 -5.988 -10.297 -15.891 1.00 25.00 C ATOM 458 NE2 HIS B 10 -6.020 -11.491 -15.349 1.00 25.00 N ATOM 0 H HIS B 10 -2.854 -10.560 -10.930 1.00 25.00 H new ATOM 0 HA HIS B 10 -2.439 -10.561 -13.777 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -4.505 -9.922 -11.895 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -4.239 -8.488 -12.866 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -5.214 -12.290 -13.499 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -6.438 -10.025 -16.834 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -6.470 -12.313 -15.751 1.00 25.00 H new ATOM 467 N LEU B 11 -1.235 -8.073 -12.087 1.00 25.00 N ATOM 468 CA LEU B 11 -0.406 -6.882 -12.205 1.00 25.00 C ATOM 469 C LEU B 11 0.873 -7.200 -12.954 1.00 25.00 C ATOM 470 O LEU B 11 1.187 -6.561 -13.948 1.00 25.00 O ATOM 471 CB LEU B 11 -0.039 -6.342 -10.817 1.00 25.00 C ATOM 472 CG LEU B 11 -0.736 -5.052 -10.416 1.00 25.00 C ATOM 473 CD1 LEU B 11 -1.405 -5.256 -9.067 1.00 25.00 C ATOM 474 CD2 LEU B 11 0.326 -3.929 -10.344 1.00 25.00 C ATOM 0 H LEU B 11 -1.334 -8.429 -11.136 1.00 25.00 H new ATOM 0 HA LEU B 11 -0.977 -6.131 -12.751 1.00 25.00 H new ATOM 0 HB2 LEU B 11 -0.271 -7.106 -10.075 1.00 25.00 H new ATOM 0 HB3 LEU B 11 1.038 -6.180 -10.782 1.00 25.00 H new ATOM 0 HG LEU B 11 -1.499 -4.773 -11.142 1.00 25.00 H new ATOM 0 HD11 LEU B 11 -1.909 -4.337 -8.768 1.00 25.00 H new ATOM 0 HD12 LEU B 11 -2.135 -6.062 -9.141 1.00 25.00 H new ATOM 0 HD13 LEU B 11 -0.652 -5.515 -8.323 1.00 25.00 H new ATOM 0 HD21 LEU B 11 -0.153 -2.993 -10.057 1.00 25.00 H new ATOM 0 HD22 LEU B 11 1.083 -4.191 -9.604 1.00 25.00 H new ATOM 0 HD23 LEU B 11 0.798 -3.811 -11.320 1.00 25.00 H new ATOM 486 N VAL B 12 1.586 -8.210 -12.506 1.00 25.00 N ATOM 487 CA VAL B 12 2.874 -8.555 -13.133 1.00 25.00 C ATOM 488 C VAL B 12 2.633 -9.050 -14.557 1.00 25.00 C ATOM 489 O VAL B 12 3.440 -8.815 -15.438 1.00 25.00 O ATOM 490 CB VAL B 12 3.680 -9.558 -12.288 1.00 25.00 C ATOM 491 CG1 VAL B 12 4.096 -8.915 -10.968 1.00 25.00 C ATOM 492 CG2 VAL B 12 2.882 -10.859 -12.001 1.00 25.00 C ATOM 0 H VAL B 12 1.315 -8.807 -11.724 1.00 25.00 H new ATOM 0 HA VAL B 12 3.490 -7.657 -13.184 1.00 25.00 H new ATOM 0 HB VAL B 12 4.563 -9.830 -12.866 1.00 25.00 H new ATOM 0 HG11 VAL B 12 4.666 -9.632 -10.377 1.00 25.00 H new ATOM 0 HG12 VAL B 12 4.713 -8.039 -11.168 1.00 25.00 H new ATOM 0 HG13 VAL B 12 3.207 -8.614 -10.414 1.00 25.00 H new ATOM 0 HG21 VAL B 12 3.492 -11.535 -11.402 1.00 25.00 H new ATOM 0 HG22 VAL B 12 1.970 -10.614 -11.456 1.00 25.00 H new ATOM 0 HG23 VAL B 12 2.623 -11.342 -12.943 1.00 25.00 H new ATOM 502 N GLU B 13 1.477 -9.651 -14.808 1.00 25.00 N ATOM 503 CA GLU B 13 1.126 -10.058 -16.176 1.00 25.00 C ATOM 504 C GLU B 13 0.956 -8.840 -17.088 1.00 25.00 C ATOM 505 O GLU B 13 1.467 -8.795 -18.210 1.00 25.00 O ATOM 506 CB GLU B 13 -0.173 -10.875 -16.156 1.00 25.00 C ATOM 507 CG GLU B 13 0.030 -12.384 -16.318 1.00 25.00 C ATOM 508 CD GLU B 13 0.329 -12.797 -17.738 1.00 25.00 C ATOM 509 OE1 GLU B 13 -0.140 -12.251 -18.708 1.00 25.00 O ATOM 510 OE2 GLU B 13 1.117 -13.833 -17.817 1.00 25.00 O ATOM 0 H GLU B 13 0.774 -9.867 -14.102 1.00 25.00 H new ATOM 0 HA GLU B 13 1.939 -10.669 -16.570 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -0.691 -10.689 -15.215 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -0.824 -10.520 -16.955 1.00 25.00 H new ATOM 0 HG2 GLU B 13 0.849 -12.705 -15.674 1.00 25.00 H new ATOM 0 HG3 GLU B 13 -0.866 -12.903 -15.977 1.00 25.00 H new ATOM 518 N ALA B 14 0.245 -7.826 -16.611 1.00 25.00 N ATOM 519 CA ALA B 14 0.051 -6.610 -17.401 1.00 25.00 C ATOM 520 C ALA B 14 1.391 -5.911 -17.640 1.00 25.00 C ATOM 521 O ALA B 14 1.668 -5.391 -18.713 1.00 25.00 O ATOM 522 CB ALA B 14 -0.937 -5.685 -16.664 1.00 25.00 C ATOM 0 H ALA B 14 -0.202 -7.817 -15.694 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.364 -6.865 -18.376 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.087 -4.776 -17.246 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -1.891 -6.198 -16.539 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -0.533 -5.427 -15.685 1.00 25.00 H new ATOM 528 N LEU B 15 2.259 -5.968 -16.647 1.00 25.00 N ATOM 529 CA LEU B 15 3.574 -5.368 -16.760 1.00 25.00 C ATOM 530 C LEU B 15 4.486 -6.089 -17.729 1.00 25.00 C ATOM 531 O LEU B 15 5.221 -5.471 -18.479 1.00 25.00 O ATOM 532 CB LEU B 15 4.242 -5.247 -15.374 1.00 25.00 C ATOM 533 CG LEU B 15 3.538 -4.285 -14.398 1.00 25.00 C ATOM 534 CD1 LEU B 15 4.175 -4.318 -13.030 1.00 25.00 C ATOM 535 CD2 LEU B 15 3.578 -2.896 -14.965 1.00 25.00 C ATOM 0 H LEU B 15 2.076 -6.424 -15.753 1.00 25.00 H new ATOM 0 HA LEU B 15 3.416 -4.371 -17.172 1.00 25.00 H new ATOM 0 HB2 LEU B 15 4.284 -6.237 -14.919 1.00 25.00 H new ATOM 0 HB3 LEU B 15 5.271 -4.915 -15.510 1.00 25.00 H new ATOM 0 HG LEU B 15 2.503 -4.604 -14.278 1.00 25.00 H new ATOM 0 HD11 LEU B 15 3.652 -3.627 -12.368 1.00 25.00 H new ATOM 0 HD12 LEU B 15 4.112 -5.327 -12.624 1.00 25.00 H new ATOM 0 HD13 LEU B 15 5.221 -4.023 -13.109 1.00 25.00 H new ATOM 0 HD21 LEU B 15 3.082 -2.209 -14.280 1.00 25.00 H new ATOM 0 HD22 LEU B 15 4.615 -2.588 -15.100 1.00 25.00 H new ATOM 0 HD23 LEU B 15 3.067 -2.881 -15.928 1.00 25.00 H new ATOM 547 N TYR B 16 4.407 -7.410 -17.744 1.00 25.00 N ATOM 548 CA TYR B 16 5.172 -8.192 -18.708 1.00 25.00 C ATOM 549 C TYR B 16 4.700 -7.861 -20.134 1.00 25.00 C ATOM 550 O TYR B 16 5.511 -7.658 -21.023 1.00 25.00 O ATOM 551 CB TYR B 16 4.979 -9.688 -18.424 1.00 25.00 C ATOM 552 CG TYR B 16 5.666 -10.576 -19.426 1.00 25.00 C ATOM 553 CD1 TYR B 16 7.041 -10.886 -19.289 1.00 25.00 C ATOM 554 CD2 TYR B 16 4.952 -11.119 -20.512 1.00 25.00 C ATOM 555 CE1 TYR B 16 7.691 -11.718 -20.224 1.00 25.00 C ATOM 556 CE2 TYR B 16 5.599 -11.955 -21.459 1.00 25.00 C ATOM 557 CZ TYR B 16 6.961 -12.243 -21.318 1.00 25.00 C ATOM 558 OH TYR B 16 7.597 -13.073 -22.215 1.00 25.00 O ATOM 0 H TYR B 16 3.829 -7.960 -17.109 1.00 25.00 H new ATOM 0 HA TYR B 16 6.230 -7.945 -18.619 1.00 25.00 H new ATOM 0 HB2 TYR B 16 5.359 -9.914 -17.428 1.00 25.00 H new ATOM 0 HB3 TYR B 16 3.913 -9.915 -18.418 1.00 25.00 H new ATOM 0 HD1 TYR B 16 7.599 -10.480 -18.458 1.00 25.00 H new ATOM 0 HD2 TYR B 16 3.901 -10.897 -20.625 1.00 25.00 H new ATOM 0 HE1 TYR B 16 8.739 -11.953 -20.106 1.00 25.00 H new ATOM 0 HE2 TYR B 16 5.041 -12.368 -22.287 1.00 25.00 H new ATOM 0 HH TYR B 16 6.963 -13.352 -22.909 1.00 25.00 H new ATOM 568 N LEU B 17 3.400 -7.760 -20.313 1.00 25.00 N ATOM 569 CA LEU B 17 2.830 -7.470 -21.625 1.00 25.00 C ATOM 570 C LEU B 17 3.123 -6.046 -22.105 1.00 25.00 C ATOM 571 O LEU B 17 3.315 -5.816 -23.290 1.00 25.00 O ATOM 572 CB LEU B 17 1.312 -7.696 -21.607 1.00 25.00 C ATOM 573 CG LEU B 17 0.884 -9.174 -21.460 1.00 25.00 C ATOM 574 CD1 LEU B 17 -0.594 -9.244 -21.096 1.00 25.00 C ATOM 575 CD2 LEU B 17 1.144 -9.999 -22.747 1.00 25.00 C ATOM 0 H LEU B 17 2.711 -7.874 -19.569 1.00 25.00 H new ATOM 0 HA LEU B 17 3.308 -8.155 -22.325 1.00 25.00 H new ATOM 0 HB2 LEU B 17 0.882 -7.123 -20.785 1.00 25.00 H new ATOM 0 HB3 LEU B 17 0.888 -7.298 -22.529 1.00 25.00 H new ATOM 0 HG LEU B 17 1.491 -9.611 -20.667 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -0.894 -10.287 -20.993 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -0.762 -8.723 -20.153 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -1.185 -8.772 -21.881 1.00 25.00 H new ATOM 0 HD21 LEU B 17 0.825 -11.029 -22.589 1.00 25.00 H new ATOM 0 HD22 LEU B 17 0.581 -9.568 -23.575 1.00 25.00 H new ATOM 0 HD23 LEU B 17 2.208 -9.980 -22.982 1.00 25.00 H new ATOM 587 N VAL B 18 3.144 -5.073 -21.190 1.00 25.00 N ATOM 588 CA VAL B 18 3.315 -3.674 -21.556 1.00 25.00 C ATOM 589 C VAL B 18 4.810 -3.262 -21.652 1.00 25.00 C ATOM 590 O VAL B 18 5.150 -2.276 -22.351 1.00 25.00 O ATOM 591 CB VAL B 18 2.541 -2.749 -20.528 1.00 25.00 C ATOM 592 CG1 VAL B 18 3.335 -2.505 -19.284 1.00 25.00 C ATOM 593 CG2 VAL B 18 2.195 -1.398 -21.153 1.00 25.00 C ATOM 0 H VAL B 18 3.044 -5.235 -20.188 1.00 25.00 H new ATOM 0 HA VAL B 18 2.892 -3.541 -22.552 1.00 25.00 H new ATOM 0 HB VAL B 18 1.627 -3.283 -20.268 1.00 25.00 H new ATOM 0 HG11 VAL B 18 2.766 -1.866 -18.608 1.00 25.00 H new ATOM 0 HG12 VAL B 18 3.545 -3.456 -18.794 1.00 25.00 H new ATOM 0 HG13 VAL B 18 4.274 -2.015 -19.542 1.00 25.00 H new ATOM 0 HG21 VAL B 18 1.665 -0.785 -20.424 1.00 25.00 H new ATOM 0 HG22 VAL B 18 3.112 -0.891 -21.455 1.00 25.00 H new ATOM 0 HG23 VAL B 18 1.562 -1.553 -22.026 1.00 25.00 H new ATOM 603 N CYS B 19 5.708 -3.918 -20.915 1.00 25.00 N ATOM 604 CA CYS B 19 7.129 -3.506 -20.896 1.00 25.00 C ATOM 605 C CYS B 19 8.139 -4.518 -21.427 1.00 25.00 C ATOM 606 O CYS B 19 9.187 -4.149 -21.957 1.00 25.00 O ATOM 607 CB CYS B 19 7.540 -3.174 -19.451 1.00 25.00 C ATOM 608 SG CYS B 19 6.563 -1.838 -18.671 1.00 25.00 S ATOM 0 H CYS B 19 5.491 -4.725 -20.330 1.00 25.00 H new ATOM 0 HA CYS B 19 7.165 -2.654 -21.575 1.00 25.00 H new ATOM 0 HB2 CYS B 19 7.448 -4.075 -18.845 1.00 25.00 H new ATOM 0 HB3 CYS B 19 8.592 -2.890 -19.442 1.00 25.00 H new ATOM 613 N GLY B 20 7.854 -5.800 -21.227 1.00 25.00 N ATOM 614 CA GLY B 20 8.745 -6.839 -21.715 1.00 25.00 C ATOM 615 C GLY B 20 10.125 -6.820 -21.073 1.00 25.00 C ATOM 616 O GLY B 20 10.261 -6.800 -19.846 1.00 25.00 O ATOM 0 H GLY B 20 7.026 -6.139 -20.738 1.00 25.00 H new ATOM 0 HA2 GLY B 20 8.286 -7.811 -21.537 1.00 25.00 H new ATOM 0 HA3 GLY B 20 8.856 -6.732 -22.794 1.00 25.00 H new ATOM 620 N GLU B 21 11.148 -6.773 -21.911 1.00 25.00 N ATOM 621 CA GLU B 21 12.540 -6.833 -21.469 1.00 25.00 C ATOM 622 C GLU B 21 12.985 -5.747 -20.489 1.00 25.00 C ATOM 623 O GLU B 21 13.913 -5.970 -19.734 1.00 25.00 O ATOM 624 CB GLU B 21 13.455 -6.714 -22.691 1.00 25.00 C ATOM 625 CG GLU B 21 13.339 -7.868 -23.708 1.00 25.00 C ATOM 626 CD GLU B 21 14.256 -7.698 -24.889 1.00 25.00 C ATOM 627 OE1 GLU B 21 13.866 -7.550 -26.017 1.00 25.00 O ATOM 628 OE2 GLU B 21 15.486 -7.652 -24.582 1.00 25.00 O ATOM 0 H GLU B 21 11.040 -6.692 -22.922 1.00 25.00 H new ATOM 0 HA GLU B 21 12.613 -7.784 -20.942 1.00 25.00 H new ATOM 0 HB2 GLU B 21 13.234 -5.777 -23.201 1.00 25.00 H new ATOM 0 HB3 GLU B 21 14.488 -6.655 -22.348 1.00 25.00 H new ATOM 0 HG2 GLU B 21 13.567 -8.810 -23.209 1.00 25.00 H new ATOM 0 HG3 GLU B 21 12.309 -7.934 -24.060 1.00 25.00 H new ATOM 636 N ARG B 22 12.361 -4.581 -20.521 1.00 25.00 N ATOM 637 CA ARG B 22 12.808 -3.454 -19.658 1.00 25.00 C ATOM 638 C ARG B 22 11.721 -3.198 -18.610 1.00 25.00 C ATOM 639 O ARG B 22 11.497 -2.058 -18.205 1.00 25.00 O ATOM 640 CB ARG B 22 13.063 -2.160 -20.479 1.00 25.00 C ATOM 641 CG ARG B 22 14.259 -2.236 -21.450 1.00 25.00 C ATOM 642 CD ARG B 22 15.631 -2.374 -20.720 1.00 25.00 C ATOM 643 NE ARG B 22 15.945 -1.221 -19.844 1.00 25.00 N ATOM 644 CZ ARG B 22 16.505 -0.090 -20.243 1.00 25.00 C ATOM 645 NH1 ARG B 22 16.821 0.130 -21.503 1.00 25.00 N ATOM 646 NH2 ARG B 22 16.732 0.838 -19.372 1.00 25.00 N ATOM 0 H ARG B 22 11.558 -4.373 -21.115 1.00 25.00 H new ATOM 0 HA ARG B 22 13.752 -3.725 -19.185 1.00 25.00 H new ATOM 0 HB2 ARG B 22 12.164 -1.925 -21.049 1.00 25.00 H new ATOM 0 HB3 ARG B 22 13.226 -1.334 -19.787 1.00 25.00 H new ATOM 0 HG2 ARG B 22 14.123 -3.086 -22.119 1.00 25.00 H new ATOM 0 HG3 ARG B 22 14.273 -1.340 -22.071 1.00 25.00 H new ATOM 0 HD2 ARG B 22 15.627 -3.286 -20.122 1.00 25.00 H new ATOM 0 HD3 ARG B 22 16.421 -2.483 -21.463 1.00 25.00 H new ATOM 0 HE ARG B 22 15.711 -1.306 -18.855 1.00 25.00 H new ATOM 0 HH11 ARG B 22 16.635 -0.584 -22.208 1.00 25.00 H new ATOM 0 HH12 ARG B 22 17.252 1.014 -21.774 1.00 25.00 H new ATOM 0 HH21 ARG B 22 16.480 0.692 -18.394 1.00 25.00 H new ATOM 0 HH22 ARG B 22 17.163 1.716 -19.662 1.00 25.00 H new ATOM 660 N GLY B 23 11.051 -4.274 -18.198 1.00 25.00 N ATOM 661 CA GLY B 23 9.983 -4.169 -17.238 1.00 25.00 C ATOM 662 C GLY B 23 10.371 -3.985 -15.802 1.00 25.00 C ATOM 663 O GLY B 23 11.455 -3.487 -15.449 1.00 25.00 O ATOM 0 H GLY B 23 11.238 -5.223 -18.521 1.00 25.00 H new ATOM 0 HA2 GLY B 23 9.349 -3.331 -17.527 1.00 25.00 H new ATOM 0 HA3 GLY B 23 9.373 -5.069 -17.311 1.00 25.00 H new ATOM 667 N PHE B 24 9.436 -4.379 -14.965 1.00 25.00 N ATOM 668 CA PHE B 24 9.501 -4.282 -13.512 1.00 25.00 C ATOM 669 C PHE B 24 10.487 -5.266 -12.914 1.00 25.00 C ATOM 670 O PHE B 24 10.971 -6.173 -13.578 1.00 25.00 O ATOM 671 CB PHE B 24 8.097 -4.589 -12.980 1.00 25.00 C ATOM 672 CG PHE B 24 7.658 -6.021 -13.225 1.00 25.00 C ATOM 673 CD1 PHE B 24 7.168 -6.441 -14.478 1.00 25.00 C ATOM 674 CD2 PHE B 24 7.750 -6.953 -12.183 1.00 25.00 C ATOM 675 CE1 PHE B 24 6.772 -7.789 -14.688 1.00 25.00 C ATOM 676 CE2 PHE B 24 7.369 -8.295 -12.389 1.00 25.00 C ATOM 677 CZ PHE B 24 6.886 -8.711 -13.644 1.00 25.00 C ATOM 0 H PHE B 24 8.564 -4.797 -15.290 1.00 25.00 H new ATOM 0 HA PHE B 24 9.839 -3.284 -13.234 1.00 25.00 H new ATOM 0 HB2 PHE B 24 8.070 -4.387 -11.909 1.00 25.00 H new ATOM 0 HB3 PHE B 24 7.383 -3.913 -13.450 1.00 25.00 H new ATOM 0 HD1 PHE B 24 7.093 -5.730 -15.288 1.00 25.00 H new ATOM 0 HD2 PHE B 24 8.115 -6.642 -11.215 1.00 25.00 H new ATOM 0 HE1 PHE B 24 6.386 -8.099 -15.648 1.00 25.00 H new ATOM 0 HE2 PHE B 24 7.448 -9.007 -11.580 1.00 25.00 H new ATOM 0 HZ PHE B 24 6.604 -9.742 -13.800 1.00 25.00 H new