USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 316 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= -1.86! USER MOD Set 1.2: A 15 GLN : amide:sc= -1.73! C(o=-3.6!,f=-10!) USER MOD Single : A 5 GLN : amide:sc= -0.201 K(o=-0.2,f=-1.3) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -73:sc= -0.0625! USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot -56:sc= 0.471 USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 4 GLN : amide:sc= -0.112 K(o=-0.11,f=-1.7!) USER MOD Single : B 5 HIS : no HD1:sc= -5.1! K(o=-5.1!,f=-4.6) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 30:sc= -1.84 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -4.573 4.615 -0.112 1.00 0.00 N ATOM 11 CA ILE A 2 -3.415 4.191 -0.958 1.00 0.00 C ATOM 12 C ILE A 2 -3.401 4.955 -2.289 1.00 0.00 C ATOM 13 O ILE A 2 -2.367 5.117 -2.907 1.00 0.00 O ATOM 14 CB ILE A 2 -3.615 2.685 -1.191 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.839 2.237 -2.427 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.099 2.375 -1.394 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.889 0.713 -2.532 1.00 0.00 C ATOM 0 HA ILE A 2 -2.461 4.403 -0.475 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.248 2.149 -0.316 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.267 2.689 -3.322 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.805 2.575 -2.363 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.228 1.305 -1.558 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.658 2.676 -0.508 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.470 2.922 -2.261 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.336 0.391 -3.414 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.441 0.272 -1.641 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.926 0.388 -2.616 1.00 0.00 H new ATOM 29 N VAL A 3 -4.531 5.418 -2.738 1.00 0.00 N ATOM 30 CA VAL A 3 -4.570 6.164 -4.031 1.00 0.00 C ATOM 31 C VAL A 3 -3.984 7.567 -3.859 1.00 0.00 C ATOM 32 O VAL A 3 -3.722 8.262 -4.822 1.00 0.00 O ATOM 33 CB VAL A 3 -6.052 6.257 -4.408 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.174 6.510 -5.911 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.765 4.947 -4.058 1.00 0.00 C ATOM 0 H VAL A 3 -5.431 5.314 -2.269 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.983 5.662 -4.800 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.512 7.075 -3.854 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.227 6.577 -6.184 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.673 7.444 -6.165 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.709 5.689 -6.457 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.818 5.022 -4.329 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.306 4.125 -4.608 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.679 4.760 -2.988 1.00 0.00 H new ATOM 45 N GLU A 4 -3.788 7.996 -2.644 1.00 0.00 N ATOM 46 CA GLU A 4 -3.234 9.363 -2.417 1.00 0.00 C ATOM 47 C GLU A 4 -1.770 9.290 -1.975 1.00 0.00 C ATOM 48 O GLU A 4 -1.093 10.295 -1.892 1.00 0.00 O ATOM 49 CB GLU A 4 -4.096 9.966 -1.304 1.00 0.00 C ATOM 50 CG GLU A 4 -5.552 9.533 -1.486 1.00 0.00 C ATOM 51 CD GLU A 4 -6.476 10.731 -1.260 1.00 0.00 C ATOM 52 OE1 GLU A 4 -6.657 11.106 -0.113 1.00 0.00 O ATOM 53 OE2 GLU A 4 -6.985 11.253 -2.237 1.00 0.00 O ATOM 0 H GLU A 4 -3.987 7.461 -1.798 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.257 9.963 -3.326 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.729 9.641 -0.330 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.025 11.053 -1.325 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.700 9.131 -2.488 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.795 8.736 -0.784 1.00 0.00 H new ATOM 60 N GLN A 5 -1.273 8.120 -1.679 1.00 0.00 N ATOM 61 CA GLN A 5 0.149 8.028 -1.236 1.00 0.00 C ATOM 62 C GLN A 5 1.050 7.579 -2.397 1.00 0.00 C ATOM 63 O GLN A 5 2.153 8.066 -2.546 1.00 0.00 O ATOM 64 CB GLN A 5 0.161 7.018 -0.078 1.00 0.00 C ATOM 65 CG GLN A 5 1.086 7.528 1.030 1.00 0.00 C ATOM 66 CD GLN A 5 0.395 7.369 2.386 1.00 0.00 C ATOM 67 OE1 GLN A 5 -0.459 6.520 2.550 1.00 0.00 O ATOM 68 NE2 GLN A 5 0.730 8.156 3.373 1.00 0.00 N ATOM 0 H GLN A 5 -1.780 7.236 -1.723 1.00 0.00 H new ATOM 0 HA GLN A 5 0.539 8.993 -0.911 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -0.848 6.880 0.310 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.502 6.045 -0.433 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.023 6.972 1.020 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.335 8.575 0.857 1.00 0.00 H new ATOM 0 HE21 GLN A 5 1.447 8.869 3.236 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.275 8.058 4.281 1.00 0.00 H new ATOM 77 N CYS A 6 0.604 6.670 -3.232 1.00 0.00 N ATOM 78 CA CYS A 6 1.476 6.245 -4.369 1.00 0.00 C ATOM 79 C CYS A 6 1.099 7.001 -5.651 1.00 0.00 C ATOM 80 O CYS A 6 1.901 7.157 -6.523 1.00 0.00 O ATOM 81 CB CYS A 6 1.329 4.712 -4.527 1.00 0.00 C ATOM 82 SG CYS A 6 0.936 3.943 -2.946 1.00 0.00 S ATOM 0 H CYS A 6 -0.306 6.213 -3.177 1.00 0.00 H new ATOM 0 HA CYS A 6 2.520 6.486 -4.170 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.544 4.490 -5.250 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.254 4.292 -4.921 1.00 0.00 H new ATOM 87 N CYS A 7 -0.075 7.522 -5.784 1.00 0.00 N ATOM 88 CA CYS A 7 -0.351 8.291 -7.037 1.00 0.00 C ATOM 89 C CYS A 7 -0.021 9.754 -6.792 1.00 0.00 C ATOM 90 O CYS A 7 0.740 10.373 -7.509 1.00 0.00 O ATOM 91 CB CYS A 7 -1.841 8.158 -7.309 1.00 0.00 C ATOM 92 SG CYS A 7 -2.229 8.946 -8.897 1.00 0.00 S ATOM 0 H CYS A 7 -0.840 7.460 -5.112 1.00 0.00 H new ATOM 0 HA CYS A 7 0.240 7.922 -7.875 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.126 7.106 -7.332 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.413 8.626 -6.508 1.00 0.00 H new ATOM 97 N THR A 8 -0.603 10.299 -5.769 1.00 0.00 N ATOM 98 CA THR A 8 -0.364 11.724 -5.426 1.00 0.00 C ATOM 99 C THR A 8 0.895 11.863 -4.567 1.00 0.00 C ATOM 100 O THR A 8 1.036 12.802 -3.808 1.00 0.00 O ATOM 101 CB THR A 8 -1.596 12.119 -4.619 1.00 0.00 C ATOM 102 OG1 THR A 8 -2.759 11.924 -5.410 1.00 0.00 O ATOM 103 CG2 THR A 8 -1.496 13.585 -4.206 1.00 0.00 C ATOM 0 H THR A 8 -1.245 9.811 -5.145 1.00 0.00 H new ATOM 0 HA THR A 8 -0.214 12.349 -6.307 1.00 0.00 H new ATOM 0 HB THR A 8 -1.656 11.500 -3.724 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.552 12.176 -4.893 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.379 13.862 -3.630 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.604 13.731 -3.596 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.433 14.210 -5.097 1.00 0.00 H new ATOM 111 N SER A 9 1.810 10.936 -4.666 1.00 0.00 N ATOM 112 CA SER A 9 3.046 11.025 -3.839 1.00 0.00 C ATOM 113 C SER A 9 3.822 9.712 -3.928 1.00 0.00 C ATOM 114 O SER A 9 3.518 8.851 -4.730 1.00 0.00 O ATOM 115 CB SER A 9 2.555 11.269 -2.409 1.00 0.00 C ATOM 116 OG SER A 9 3.231 10.396 -1.515 1.00 0.00 O ATOM 0 H SER A 9 1.755 10.124 -5.281 1.00 0.00 H new ATOM 0 HA SER A 9 3.716 11.817 -4.173 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.734 12.306 -2.125 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.479 11.103 -2.350 1.00 0.00 H new ATOM 0 HG SER A 9 2.887 9.485 -1.624 1.00 0.00 H new ATOM 122 N ILE A 10 4.829 9.556 -3.119 1.00 0.00 N ATOM 123 CA ILE A 10 5.634 8.305 -3.162 1.00 0.00 C ATOM 124 C ILE A 10 5.379 7.441 -1.922 1.00 0.00 C ATOM 125 O ILE A 10 5.791 7.770 -0.827 1.00 0.00 O ATOM 126 CB ILE A 10 7.080 8.787 -3.174 1.00 0.00 C ATOM 127 CG1 ILE A 10 7.294 9.723 -4.364 1.00 0.00 C ATOM 128 CG2 ILE A 10 8.023 7.592 -3.285 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.275 11.170 -3.874 1.00 0.00 C ATOM 0 H ILE A 10 5.131 10.242 -2.427 1.00 0.00 H new ATOM 0 HA ILE A 10 5.383 7.688 -4.025 1.00 0.00 H new ATOM 0 HB ILE A 10 7.290 9.322 -2.248 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.245 9.503 -4.849 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.513 9.568 -5.109 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.055 7.942 -3.293 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.872 6.929 -2.433 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.817 7.050 -4.208 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.427 11.842 -4.718 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.313 11.384 -3.409 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.071 11.318 -3.145 1.00 0.00 H new ATOM 141 N CYS A 11 4.731 6.322 -2.093 1.00 0.00 N ATOM 142 CA CYS A 11 4.481 5.416 -0.930 1.00 0.00 C ATOM 143 C CYS A 11 5.431 4.215 -1.040 1.00 0.00 C ATOM 144 O CYS A 11 5.844 3.849 -2.122 1.00 0.00 O ATOM 145 CB CYS A 11 2.996 5.011 -1.028 1.00 0.00 C ATOM 146 SG CYS A 11 2.773 3.635 -2.184 1.00 0.00 S ATOM 0 H CYS A 11 4.363 5.994 -2.986 1.00 0.00 H new ATOM 0 HA CYS A 11 4.668 5.881 0.038 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.627 4.726 -0.043 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.403 5.865 -1.355 1.00 0.00 H new ATOM 151 N SER A 12 5.816 3.619 0.058 1.00 0.00 N ATOM 152 CA SER A 12 6.777 2.475 -0.032 1.00 0.00 C ATOM 153 C SER A 12 6.105 1.121 0.097 1.00 0.00 C ATOM 154 O SER A 12 4.901 0.998 0.200 1.00 0.00 O ATOM 155 CB SER A 12 7.759 2.657 1.117 1.00 0.00 C ATOM 156 OG SER A 12 7.221 3.567 2.066 1.00 0.00 O ATOM 0 H SER A 12 5.514 3.868 1.000 1.00 0.00 H new ATOM 0 HA SER A 12 7.256 2.484 -1.011 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.960 1.697 1.592 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.711 3.031 0.739 1.00 0.00 H new ATOM 0 HG SER A 12 7.854 3.681 2.805 1.00 0.00 H new ATOM 162 N LEU A 13 6.913 0.098 0.102 1.00 0.00 N ATOM 163 CA LEU A 13 6.381 -1.286 0.226 1.00 0.00 C ATOM 164 C LEU A 13 5.679 -1.444 1.577 1.00 0.00 C ATOM 165 O LEU A 13 4.564 -1.919 1.656 1.00 0.00 O ATOM 166 CB LEU A 13 7.616 -2.207 0.078 1.00 0.00 C ATOM 167 CG LEU A 13 7.619 -3.308 1.149 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.348 -4.543 0.611 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.339 -2.801 2.401 1.00 0.00 C ATOM 0 H LEU A 13 7.928 0.163 0.025 1.00 0.00 H new ATOM 0 HA LEU A 13 5.634 -1.534 -0.528 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.618 -2.660 -0.913 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.527 -1.614 0.160 1.00 0.00 H new ATOM 0 HG LEU A 13 6.591 -3.571 1.400 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.350 -5.324 1.371 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.838 -4.906 -0.281 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.375 -4.279 0.360 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.341 -3.582 3.161 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.366 -2.538 2.148 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.823 -1.921 2.786 1.00 0.00 H new ATOM 181 N TYR A 14 6.316 -1.026 2.632 1.00 0.00 N ATOM 182 CA TYR A 14 5.689 -1.129 3.976 1.00 0.00 C ATOM 183 C TYR A 14 4.411 -0.300 4.010 1.00 0.00 C ATOM 184 O TYR A 14 3.428 -0.680 4.614 1.00 0.00 O ATOM 185 CB TYR A 14 6.717 -0.563 4.945 1.00 0.00 C ATOM 186 CG TYR A 14 6.174 -0.690 6.340 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.334 0.304 6.851 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.506 -1.803 7.121 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.824 0.190 8.151 1.00 0.00 C ATOM 190 CE2 TYR A 14 5.996 -1.920 8.421 1.00 0.00 C ATOM 191 CZ TYR A 14 5.156 -0.922 8.937 1.00 0.00 C ATOM 192 OH TYR A 14 4.655 -1.037 10.217 1.00 0.00 O ATOM 0 H TYR A 14 7.249 -0.615 2.621 1.00 0.00 H new ATOM 0 HA TYR A 14 5.420 -2.154 4.231 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.660 -1.102 4.855 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.923 0.482 4.712 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.078 1.160 6.244 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.154 -2.570 6.723 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.176 0.958 8.547 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.250 -2.778 9.025 1.00 0.00 H new ATOM 0 HH TYR A 14 4.982 -1.867 10.623 1.00 0.00 H new ATOM 202 N GLN A 15 4.407 0.821 3.348 1.00 0.00 N ATOM 203 CA GLN A 15 3.178 1.649 3.330 1.00 0.00 C ATOM 204 C GLN A 15 2.116 0.886 2.541 1.00 0.00 C ATOM 205 O GLN A 15 0.952 0.859 2.892 1.00 0.00 O ATOM 206 CB GLN A 15 3.586 2.953 2.636 1.00 0.00 C ATOM 207 CG GLN A 15 3.394 4.120 3.608 1.00 0.00 C ATOM 208 CD GLN A 15 4.441 5.200 3.332 1.00 0.00 C ATOM 209 OE1 GLN A 15 5.419 4.956 2.652 1.00 0.00 O ATOM 210 NE2 GLN A 15 4.278 6.393 3.836 1.00 0.00 N ATOM 0 H GLN A 15 5.197 1.196 2.823 1.00 0.00 H new ATOM 0 HA GLN A 15 2.766 1.863 4.316 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.626 2.898 2.315 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.984 3.107 1.741 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.392 4.535 3.499 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.483 3.768 4.636 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.458 6.598 4.406 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.971 7.120 3.659 1.00 0.00 H new ATOM 219 N LEU A 16 2.531 0.221 1.498 1.00 0.00 N ATOM 220 CA LEU A 16 1.574 -0.582 0.697 1.00 0.00 C ATOM 221 C LEU A 16 1.304 -1.902 1.421 1.00 0.00 C ATOM 222 O LEU A 16 0.311 -2.562 1.186 1.00 0.00 O ATOM 223 CB LEU A 16 2.278 -0.820 -0.636 1.00 0.00 C ATOM 224 CG LEU A 16 1.286 -0.634 -1.784 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.189 0.850 -2.140 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.773 -1.415 -3.006 1.00 0.00 C ATOM 0 H LEU A 16 3.496 0.201 1.168 1.00 0.00 H new ATOM 0 HA LEU A 16 0.613 -0.088 0.553 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.111 -0.126 -0.747 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.695 -1.827 -0.663 1.00 0.00 H new ATOM 0 HG LEU A 16 0.306 -1.001 -1.480 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.482 0.982 -2.959 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.847 1.411 -1.270 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.169 1.216 -2.445 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.067 -1.284 -3.826 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.753 -1.045 -3.308 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.846 -2.473 -2.756 1.00 0.00 H new ATOM 238 N GLU A 17 2.181 -2.283 2.314 1.00 0.00 N ATOM 239 CA GLU A 17 1.968 -3.555 3.067 1.00 0.00 C ATOM 240 C GLU A 17 0.707 -3.437 3.913 1.00 0.00 C ATOM 241 O GLU A 17 0.146 -4.422 4.353 1.00 0.00 O ATOM 242 CB GLU A 17 3.188 -3.709 3.972 1.00 0.00 C ATOM 243 CG GLU A 17 4.377 -4.175 3.144 1.00 0.00 C ATOM 244 CD GLU A 17 5.075 -5.334 3.856 1.00 0.00 C ATOM 245 OE1 GLU A 17 4.389 -6.268 4.236 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.284 -5.269 4.008 1.00 0.00 O ATOM 0 H GLU A 17 3.031 -1.772 2.553 1.00 0.00 H new ATOM 0 HA GLU A 17 1.851 -4.411 2.402 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.418 -2.760 4.456 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.978 -4.428 4.764 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.043 -4.490 2.155 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.076 -3.351 2.997 1.00 0.00 H new ATOM 253 N ASN A 18 0.251 -2.235 4.139 1.00 0.00 N ATOM 254 CA ASN A 18 -0.980 -2.053 4.951 1.00 0.00 C ATOM 255 C ASN A 18 -2.214 -2.445 4.135 1.00 0.00 C ATOM 256 O ASN A 18 -3.335 -2.272 4.571 1.00 0.00 O ATOM 257 CB ASN A 18 -1.010 -0.564 5.298 1.00 0.00 C ATOM 258 CG ASN A 18 -0.884 -0.394 6.812 1.00 0.00 C ATOM 259 OD1 ASN A 18 -1.772 -0.763 7.553 1.00 0.00 O ATOM 260 ND2 ASN A 18 0.192 0.154 7.306 1.00 0.00 N ATOM 0 H ASN A 18 0.678 -1.375 3.796 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.983 -2.677 5.845 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.195 -0.045 4.793 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.939 -0.116 4.947 1.00 0.00 H new ATOM 0 HD21 ASN A 18 0.287 0.272 8.315 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.938 0.464 6.684 1.00 0.00 H new ATOM 267 N TYR A 19 -2.025 -2.972 2.953 1.00 0.00 N ATOM 268 CA TYR A 19 -3.205 -3.367 2.130 1.00 0.00 C ATOM 269 C TYR A 19 -3.198 -4.875 1.852 1.00 0.00 C ATOM 270 O TYR A 19 -4.094 -5.402 1.221 1.00 0.00 O ATOM 271 CB TYR A 19 -3.069 -2.563 0.837 1.00 0.00 C ATOM 272 CG TYR A 19 -3.100 -1.091 1.172 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.326 -0.451 1.404 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.905 -0.365 1.263 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.357 0.911 1.725 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.936 0.998 1.587 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.161 1.635 1.821 1.00 0.00 C ATOM 278 OH TYR A 19 -3.190 2.977 2.138 1.00 0.00 O ATOM 0 H TYR A 19 -1.115 -3.144 2.526 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.148 -3.162 2.637 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.136 -2.815 0.332 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.880 -2.811 0.152 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.248 -1.010 1.335 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.960 -0.856 1.083 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -5.302 1.404 1.899 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.015 1.557 1.656 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.764 3.451 1.501 1.00 0.00 H new ATOM 288 N CYS A 20 -2.201 -5.577 2.324 1.00 0.00 N ATOM 289 CA CYS A 20 -2.145 -7.050 2.095 1.00 0.00 C ATOM 290 C CYS A 20 -3.362 -7.734 2.741 1.00 0.00 C ATOM 291 O CYS A 20 -4.483 -7.548 2.312 1.00 0.00 O ATOM 292 CB CYS A 20 -0.844 -7.498 2.763 1.00 0.00 C ATOM 293 SG CYS A 20 0.523 -6.473 2.176 1.00 0.00 S ATOM 0 H CYS A 20 -1.422 -5.193 2.859 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.168 -7.312 1.037 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.933 -7.417 3.846 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.649 -8.546 2.536 1.00 0.00 H new ATOM 352 N ASN B 3 10.529 3.355 -4.211 1.00 0.00 N ATOM 353 CA ASN B 3 10.248 4.725 -3.691 1.00 0.00 C ATOM 354 C ASN B 3 9.732 5.629 -4.817 1.00 0.00 C ATOM 355 O ASN B 3 10.445 6.476 -5.318 1.00 0.00 O ATOM 356 CB ASN B 3 11.593 5.235 -3.171 1.00 0.00 C ATOM 357 CG ASN B 3 11.505 5.453 -1.660 1.00 0.00 C ATOM 358 OD1 ASN B 3 11.514 4.508 -0.896 1.00 0.00 O ATOM 359 ND2 ASN B 3 11.419 6.668 -1.192 1.00 0.00 N ATOM 0 HA ASN B 3 9.483 4.720 -2.914 1.00 0.00 H new ATOM 0 HB2 ASN B 3 12.380 4.517 -3.400 1.00 0.00 H new ATOM 0 HB3 ASN B 3 11.858 6.168 -3.669 1.00 0.00 H new ATOM 0 HD21 ASN B 3 11.359 6.824 -0.186 1.00 0.00 H new ATOM 0 HD22 ASN B 3 11.411 7.462 -1.832 1.00 0.00 H new ATOM 366 N GLN B 4 8.501 5.457 -5.219 1.00 0.00 N ATOM 367 CA GLN B 4 7.945 6.304 -6.311 1.00 0.00 C ATOM 368 C GLN B 4 6.420 6.389 -6.179 1.00 0.00 C ATOM 369 O GLN B 4 5.846 5.930 -5.208 1.00 0.00 O ATOM 370 CB GLN B 4 8.339 5.577 -7.600 1.00 0.00 C ATOM 371 CG GLN B 4 8.245 6.542 -8.782 1.00 0.00 C ATOM 372 CD GLN B 4 9.315 6.193 -9.816 1.00 0.00 C ATOM 373 OE1 GLN B 4 9.896 5.127 -9.770 1.00 0.00 O ATOM 374 NE2 GLN B 4 9.601 7.054 -10.754 1.00 0.00 N ATOM 0 H GLN B 4 7.856 4.765 -4.837 1.00 0.00 H new ATOM 0 HA GLN B 4 8.322 7.326 -6.288 1.00 0.00 H new ATOM 0 HB2 GLN B 4 9.354 5.188 -7.515 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.683 4.722 -7.762 1.00 0.00 H new ATOM 0 HG2 GLN B 4 7.255 6.483 -9.234 1.00 0.00 H new ATOM 0 HG3 GLN B 4 8.378 7.568 -8.438 1.00 0.00 H new ATOM 0 HE21 GLN B 4 9.112 7.949 -10.791 1.00 0.00 H new ATOM 0 HE22 GLN B 4 10.313 6.832 -11.450 1.00 0.00 H new ATOM 383 N HIS B 5 5.755 6.955 -7.149 1.00 0.00 N ATOM 384 CA HIS B 5 4.271 7.036 -7.067 1.00 0.00 C ATOM 385 C HIS B 5 3.658 5.869 -7.862 1.00 0.00 C ATOM 386 O HIS B 5 4.021 5.618 -8.993 1.00 0.00 O ATOM 387 CB HIS B 5 3.846 8.393 -7.667 1.00 0.00 C ATOM 388 CG HIS B 5 4.924 9.439 -7.492 1.00 0.00 C ATOM 389 ND1 HIS B 5 4.745 10.541 -6.667 1.00 0.00 N ATOM 390 CD2 HIS B 5 6.167 9.599 -8.059 1.00 0.00 C ATOM 391 CE1 HIS B 5 5.845 11.306 -6.766 1.00 0.00 C ATOM 392 NE2 HIS B 5 6.745 10.778 -7.599 1.00 0.00 N ATOM 0 H HIS B 5 6.171 7.361 -7.987 1.00 0.00 H new ATOM 0 HA HIS B 5 3.924 6.964 -6.036 1.00 0.00 H new ATOM 0 HB2 HIS B 5 3.626 8.270 -8.727 1.00 0.00 H new ATOM 0 HB3 HIS B 5 2.928 8.732 -7.188 1.00 0.00 H new ATOM 0 HD2 HIS B 5 6.625 8.913 -8.756 1.00 0.00 H new ATOM 0 HE1 HIS B 5 5.984 12.236 -6.235 1.00 0.00 H new ATOM 0 HE2 HIS B 5 7.659 11.157 -7.845 1.00 0.00 H new ATOM 400 N LEU B 6 2.764 5.130 -7.255 1.00 0.00 N ATOM 401 CA LEU B 6 2.164 3.949 -7.949 1.00 0.00 C ATOM 402 C LEU B 6 0.699 4.122 -8.356 1.00 0.00 C ATOM 403 O LEU B 6 -0.015 3.150 -8.418 1.00 0.00 O ATOM 404 CB LEU B 6 2.228 2.820 -6.922 1.00 0.00 C ATOM 405 CG LEU B 6 3.658 2.606 -6.453 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.648 1.944 -5.074 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.358 1.691 -7.443 1.00 0.00 C ATOM 0 H LEU B 6 2.423 5.293 -6.308 1.00 0.00 H new ATOM 0 HA LEU B 6 2.711 3.775 -8.875 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.592 3.059 -6.070 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.841 1.900 -7.360 1.00 0.00 H new ATOM 0 HG LEU B 6 4.178 3.562 -6.390 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.673 1.790 -4.737 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.126 2.587 -4.366 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.138 0.983 -5.136 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.387 1.526 -7.122 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.835 0.736 -7.488 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.356 2.153 -8.430 1.00 0.00 H new ATOM 419 N CYS B 7 0.244 5.304 -8.633 1.00 0.00 N ATOM 420 CA CYS B 7 -1.196 5.486 -9.027 1.00 0.00 C ATOM 421 C CYS B 7 -1.880 4.163 -9.406 1.00 0.00 C ATOM 422 O CYS B 7 -1.427 3.432 -10.262 1.00 0.00 O ATOM 423 CB CYS B 7 -1.186 6.462 -10.195 1.00 0.00 C ATOM 424 SG CYS B 7 -2.704 7.431 -10.141 1.00 0.00 S ATOM 0 H CYS B 7 0.797 6.160 -8.607 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.776 5.867 -8.186 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.316 7.116 -10.135 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -1.114 5.922 -11.139 1.00 0.00 H new ATOM 429 N GLY B 8 -2.955 3.871 -8.714 1.00 0.00 N ATOM 430 CA GLY B 8 -3.748 2.610 -8.909 1.00 0.00 C ATOM 431 C GLY B 8 -3.130 1.635 -9.928 1.00 0.00 C ATOM 432 O GLY B 8 -2.716 0.555 -9.558 1.00 0.00 O ATOM 0 H GLY B 8 -3.333 4.482 -7.990 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.847 2.103 -7.949 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.754 2.872 -9.236 1.00 0.00 H new ATOM 436 N SER B 9 -3.079 1.959 -11.199 1.00 0.00 N ATOM 437 CA SER B 9 -2.508 0.982 -12.163 1.00 0.00 C ATOM 438 C SER B 9 -1.120 0.541 -11.719 1.00 0.00 C ATOM 439 O SER B 9 -0.744 -0.611 -11.857 1.00 0.00 O ATOM 440 CB SER B 9 -2.449 1.718 -13.499 1.00 0.00 C ATOM 441 OG SER B 9 -3.286 1.054 -14.437 1.00 0.00 O ATOM 0 H SER B 9 -3.402 2.840 -11.599 1.00 0.00 H new ATOM 0 HA SER B 9 -3.111 0.077 -12.232 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.772 2.751 -13.373 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.423 1.748 -13.866 1.00 0.00 H new ATOM 0 HG SER B 9 -3.252 1.525 -15.296 1.00 0.00 H new ATOM 447 N HIS B 10 -0.364 1.424 -11.146 1.00 0.00 N ATOM 448 CA HIS B 10 0.977 1.009 -10.675 1.00 0.00 C ATOM 449 C HIS B 10 0.779 0.325 -9.343 1.00 0.00 C ATOM 450 O HIS B 10 1.407 -0.663 -9.027 1.00 0.00 O ATOM 451 CB HIS B 10 1.791 2.290 -10.532 1.00 0.00 C ATOM 452 CG HIS B 10 2.626 2.490 -11.766 1.00 0.00 C ATOM 453 ND1 HIS B 10 2.066 2.561 -13.031 1.00 0.00 N ATOM 454 CD2 HIS B 10 3.978 2.636 -11.945 1.00 0.00 C ATOM 455 CE1 HIS B 10 3.069 2.744 -13.908 1.00 0.00 C ATOM 456 NE2 HIS B 10 4.256 2.797 -13.298 1.00 0.00 N ATOM 0 H HIS B 10 -0.610 2.401 -10.985 1.00 0.00 H new ATOM 0 HA HIS B 10 1.492 0.325 -11.349 1.00 0.00 H new ATOM 0 HB2 HIS B 10 1.127 3.142 -10.387 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.431 2.231 -9.652 1.00 0.00 H new ATOM 0 HD2 HIS B 10 4.715 2.627 -11.155 1.00 0.00 H new ATOM 0 HE1 HIS B 10 2.931 2.837 -14.975 1.00 0.00 H new ATOM 0 HE2 HIS B 10 5.170 2.928 -13.731 1.00 0.00 H new ATOM 464 N LEU B 11 -0.125 0.833 -8.567 1.00 0.00 N ATOM 465 CA LEU B 11 -0.403 0.196 -7.267 1.00 0.00 C ATOM 466 C LEU B 11 -0.891 -1.212 -7.504 1.00 0.00 C ATOM 467 O LEU B 11 -0.340 -2.155 -6.991 1.00 0.00 O ATOM 468 CB LEU B 11 -1.522 0.997 -6.625 1.00 0.00 C ATOM 469 CG LEU B 11 -0.921 2.134 -5.813 1.00 0.00 C ATOM 470 CD1 LEU B 11 -2.032 3.076 -5.355 1.00 0.00 C ATOM 471 CD2 LEU B 11 -0.221 1.533 -4.598 1.00 0.00 C ATOM 0 H LEU B 11 -0.682 1.661 -8.778 1.00 0.00 H new ATOM 0 HA LEU B 11 0.487 0.169 -6.638 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.187 1.394 -7.392 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.124 0.354 -5.983 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.209 2.697 -6.416 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.601 3.891 -4.773 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.545 3.484 -6.226 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.744 2.527 -4.739 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.218 2.331 -4.000 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.945 0.984 -3.996 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.564 0.854 -4.930 1.00 0.00 H new ATOM 483 N VAL B 12 -1.929 -1.383 -8.280 1.00 0.00 N ATOM 484 CA VAL B 12 -2.409 -2.752 -8.486 1.00 0.00 C ATOM 485 C VAL B 12 -1.229 -3.630 -8.901 1.00 0.00 C ATOM 486 O VAL B 12 -1.216 -4.815 -8.656 1.00 0.00 O ATOM 487 CB VAL B 12 -3.487 -2.652 -9.566 1.00 0.00 C ATOM 488 CG1 VAL B 12 -3.466 -3.887 -10.468 1.00 0.00 C ATOM 489 CG2 VAL B 12 -4.858 -2.542 -8.897 1.00 0.00 C ATOM 0 H VAL B 12 -2.444 -0.647 -8.762 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.831 -3.207 -7.590 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.291 -1.770 -10.176 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.241 -3.795 -11.229 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.492 -3.969 -10.950 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.650 -4.779 -9.869 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.631 -2.470 -9.662 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.035 -3.425 -8.283 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.886 -1.652 -8.268 1.00 0.00 H new ATOM 499 N GLU B 13 -0.228 -3.052 -9.512 1.00 0.00 N ATOM 500 CA GLU B 13 0.949 -3.871 -9.917 1.00 0.00 C ATOM 501 C GLU B 13 2.037 -3.822 -8.830 1.00 0.00 C ATOM 502 O GLU B 13 2.914 -4.669 -8.775 1.00 0.00 O ATOM 503 CB GLU B 13 1.420 -3.262 -11.254 1.00 0.00 C ATOM 504 CG GLU B 13 2.610 -2.311 -11.056 1.00 0.00 C ATOM 505 CD GLU B 13 3.911 -3.046 -11.385 1.00 0.00 C ATOM 506 OE1 GLU B 13 4.132 -3.321 -12.554 1.00 0.00 O ATOM 507 OE2 GLU B 13 4.663 -3.321 -10.466 1.00 0.00 O ATOM 0 H GLU B 13 -0.175 -2.060 -9.745 1.00 0.00 H new ATOM 0 HA GLU B 13 0.708 -4.927 -10.038 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.703 -4.062 -11.939 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.595 -2.721 -11.719 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.501 -1.437 -11.698 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.634 -1.950 -10.028 1.00 0.00 H new ATOM 514 N ALA B 14 1.968 -2.866 -7.938 1.00 0.00 N ATOM 515 CA ALA B 14 2.984 -2.794 -6.855 1.00 0.00 C ATOM 516 C ALA B 14 2.372 -3.357 -5.589 1.00 0.00 C ATOM 517 O ALA B 14 3.055 -3.737 -4.660 1.00 0.00 O ATOM 518 CB ALA B 14 3.301 -1.307 -6.687 1.00 0.00 C ATOM 0 H ALA B 14 1.254 -2.138 -7.916 1.00 0.00 H new ATOM 0 HA ALA B 14 3.888 -3.361 -7.078 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.046 -1.180 -5.901 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.691 -0.910 -7.624 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.392 -0.770 -6.415 1.00 0.00 H new ATOM 524 N LEU B 15 1.077 -3.427 -5.561 1.00 0.00 N ATOM 525 CA LEU B 15 0.386 -3.975 -4.385 1.00 0.00 C ATOM 526 C LEU B 15 0.210 -5.478 -4.603 1.00 0.00 C ATOM 527 O LEU B 15 0.125 -6.247 -3.666 1.00 0.00 O ATOM 528 CB LEU B 15 -0.926 -3.198 -4.371 1.00 0.00 C ATOM 529 CG LEU B 15 -2.072 -4.046 -3.829 1.00 0.00 C ATOM 530 CD1 LEU B 15 -1.703 -4.579 -2.447 1.00 0.00 C ATOM 531 CD2 LEU B 15 -3.331 -3.181 -3.714 1.00 0.00 C ATOM 0 H LEU B 15 0.464 -3.122 -6.317 1.00 0.00 H new ATOM 0 HA LEU B 15 0.903 -3.872 -3.431 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.813 -2.303 -3.759 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.164 -2.866 -5.381 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.257 -4.881 -4.505 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.522 -5.185 -2.060 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.803 -5.190 -2.521 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.520 -3.743 -1.772 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -4.152 -3.784 -3.327 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.140 -2.349 -3.036 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -3.597 -2.794 -4.697 1.00 0.00 H new ATOM 543 N TYR B 16 0.223 -5.912 -5.842 1.00 0.00 N ATOM 544 CA TYR B 16 0.129 -7.374 -6.107 1.00 0.00 C ATOM 545 C TYR B 16 1.526 -7.962 -5.950 1.00 0.00 C ATOM 546 O TYR B 16 1.714 -9.015 -5.376 1.00 0.00 O ATOM 547 CB TYR B 16 -0.349 -7.518 -7.566 1.00 0.00 C ATOM 548 CG TYR B 16 0.644 -8.333 -8.387 1.00 0.00 C ATOM 549 CD1 TYR B 16 0.643 -9.735 -8.301 1.00 0.00 C ATOM 550 CD2 TYR B 16 1.567 -7.688 -9.227 1.00 0.00 C ATOM 551 CE1 TYR B 16 1.556 -10.486 -9.053 1.00 0.00 C ATOM 552 CE2 TYR B 16 2.479 -8.443 -9.977 1.00 0.00 C ATOM 553 CZ TYR B 16 2.472 -9.840 -9.891 1.00 0.00 C ATOM 554 OH TYR B 16 3.372 -10.582 -10.630 1.00 0.00 O ATOM 0 H TYR B 16 0.294 -5.320 -6.670 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.554 -7.886 -5.429 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -1.326 -8.001 -7.587 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -0.471 -6.531 -8.012 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -0.063 -10.235 -7.654 1.00 0.00 H new ATOM 0 HD2 TYR B 16 1.574 -6.610 -9.295 1.00 0.00 H new ATOM 0 HE1 TYR B 16 1.553 -11.564 -8.986 1.00 0.00 H new ATOM 0 HE2 TYR B 16 3.188 -7.946 -10.622 1.00 0.00 H new ATOM 0 HH TYR B 16 3.935 -9.980 -11.160 1.00 0.00 H new ATOM 564 N LEU B 17 2.509 -7.288 -6.490 1.00 0.00 N ATOM 565 CA LEU B 17 3.880 -7.829 -6.397 1.00 0.00 C ATOM 566 C LEU B 17 4.250 -7.856 -4.941 1.00 0.00 C ATOM 567 O LEU B 17 5.070 -8.635 -4.497 1.00 0.00 O ATOM 568 CB LEU B 17 4.793 -6.798 -7.055 1.00 0.00 C ATOM 569 CG LEU B 17 5.745 -7.435 -8.093 1.00 0.00 C ATOM 570 CD1 LEU B 17 5.976 -8.923 -7.804 1.00 0.00 C ATOM 571 CD2 LEU B 17 5.140 -7.283 -9.491 1.00 0.00 C ATOM 0 H LEU B 17 2.416 -6.400 -6.983 1.00 0.00 H new ATOM 0 HA LEU B 17 3.961 -8.815 -6.854 1.00 0.00 H new ATOM 0 HB2 LEU B 17 4.185 -6.036 -7.543 1.00 0.00 H new ATOM 0 HB3 LEU B 17 5.381 -6.294 -6.288 1.00 0.00 H new ATOM 0 HG LEU B 17 6.705 -6.923 -8.034 1.00 0.00 H new ATOM 0 HD11 LEU B 17 6.650 -9.339 -8.553 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.419 -9.037 -6.814 1.00 0.00 H new ATOM 0 HD13 LEU B 17 5.024 -9.452 -7.839 1.00 0.00 H new ATOM 0 HD21 LEU B 17 5.808 -7.731 -10.227 1.00 0.00 H new ATOM 0 HD22 LEU B 17 4.173 -7.785 -9.526 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.008 -6.225 -9.717 1.00 0.00 H new ATOM 583 N VAL B 18 3.687 -6.945 -4.199 1.00 0.00 N ATOM 584 CA VAL B 18 4.060 -6.864 -2.791 1.00 0.00 C ATOM 585 C VAL B 18 3.146 -7.738 -1.923 1.00 0.00 C ATOM 586 O VAL B 18 3.533 -8.202 -0.868 1.00 0.00 O ATOM 587 CB VAL B 18 3.938 -5.378 -2.421 1.00 0.00 C ATOM 588 CG1 VAL B 18 2.499 -5.042 -2.015 1.00 0.00 C ATOM 589 CG2 VAL B 18 4.874 -5.070 -1.251 1.00 0.00 C ATOM 0 H VAL B 18 2.994 -6.267 -4.516 1.00 0.00 H new ATOM 0 HA VAL B 18 5.070 -7.235 -2.619 1.00 0.00 H new ATOM 0 HB VAL B 18 4.210 -4.777 -3.289 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.431 -3.985 -1.756 1.00 0.00 H new ATOM 0 HG12 VAL B 18 1.827 -5.256 -2.846 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.214 -5.646 -1.153 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.790 -4.016 -0.986 1.00 0.00 H new ATOM 0 HG22 VAL B 18 4.598 -5.683 -0.393 1.00 0.00 H new ATOM 0 HG23 VAL B 18 5.902 -5.291 -1.539 1.00 0.00 H new ATOM 599 N CYS B 19 1.929 -7.953 -2.351 1.00 0.00 N ATOM 600 CA CYS B 19 0.985 -8.778 -1.542 1.00 0.00 C ATOM 601 C CYS B 19 -0.134 -9.334 -2.441 1.00 0.00 C ATOM 602 O CYS B 19 -1.297 -9.049 -2.233 1.00 0.00 O ATOM 603 CB CYS B 19 0.404 -7.795 -0.529 1.00 0.00 C ATOM 604 SG CYS B 19 1.507 -7.682 0.899 1.00 0.00 S ATOM 0 H CYS B 19 1.549 -7.593 -3.226 1.00 0.00 H new ATOM 0 HA CYS B 19 1.470 -9.632 -1.069 1.00 0.00 H new ATOM 0 HB2 CYS B 19 0.282 -6.813 -0.987 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -0.586 -8.124 -0.213 1.00 0.00 H new ATOM 609 N GLY B 20 0.198 -10.101 -3.453 1.00 0.00 N ATOM 610 CA GLY B 20 -0.856 -10.632 -4.360 1.00 0.00 C ATOM 611 C GLY B 20 -1.529 -11.865 -3.756 1.00 0.00 C ATOM 612 O GLY B 20 -2.663 -11.818 -3.333 1.00 0.00 O ATOM 0 H GLY B 20 1.152 -10.379 -3.685 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -1.603 -9.860 -4.546 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -0.416 -10.889 -5.324 1.00 0.00 H new ATOM 616 N GLU B 21 -0.849 -12.971 -3.731 1.00 0.00 N ATOM 617 CA GLU B 21 -1.456 -14.216 -3.170 1.00 0.00 C ATOM 618 C GLU B 21 -2.242 -13.923 -1.890 1.00 0.00 C ATOM 619 O GLU B 21 -3.149 -14.648 -1.528 1.00 0.00 O ATOM 620 CB GLU B 21 -0.271 -15.131 -2.865 1.00 0.00 C ATOM 621 CG GLU B 21 -0.244 -16.288 -3.865 1.00 0.00 C ATOM 622 CD GLU B 21 1.206 -16.693 -4.135 1.00 0.00 C ATOM 623 OE1 GLU B 21 1.829 -16.069 -4.976 1.00 0.00 O ATOM 624 OE2 GLU B 21 1.668 -17.624 -3.494 1.00 0.00 O ATOM 0 H GLU B 21 0.106 -13.073 -4.075 1.00 0.00 H new ATOM 0 HA GLU B 21 -2.162 -14.666 -3.868 1.00 0.00 H new ATOM 0 HB2 GLU B 21 0.660 -14.567 -2.921 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -0.349 -15.517 -1.849 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -0.803 -17.137 -3.471 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -0.729 -15.991 -4.795 1.00 0.00 H new ATOM 631 N ARG B 22 -1.900 -12.878 -1.197 1.00 0.00 N ATOM 632 CA ARG B 22 -2.625 -12.553 0.066 1.00 0.00 C ATOM 633 C ARG B 22 -3.816 -11.632 -0.216 1.00 0.00 C ATOM 634 O ARG B 22 -4.562 -11.276 0.676 1.00 0.00 O ATOM 635 CB ARG B 22 -1.593 -11.840 0.940 1.00 0.00 C ATOM 636 CG ARG B 22 -0.511 -12.833 1.376 1.00 0.00 C ATOM 637 CD ARG B 22 -1.151 -13.977 2.165 1.00 0.00 C ATOM 638 NE ARG B 22 -0.412 -14.012 3.458 1.00 0.00 N ATOM 639 CZ ARG B 22 -0.119 -15.159 4.013 1.00 0.00 C ATOM 640 NH1 ARG B 22 -1.071 -15.999 4.313 1.00 0.00 N ATOM 641 NH2 ARG B 22 1.124 -15.460 4.273 1.00 0.00 N ATOM 0 H ARG B 22 -1.151 -12.233 -1.447 1.00 0.00 H new ATOM 0 HA ARG B 22 -3.027 -13.444 0.547 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -1.142 -11.015 0.388 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -2.079 -11.409 1.815 1.00 0.00 H new ATOM 0 HG2 ARG B 22 0.009 -13.227 0.502 1.00 0.00 H new ATOM 0 HG3 ARG B 22 0.235 -12.327 1.990 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -2.215 -13.801 2.323 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -1.060 -14.924 1.632 1.00 0.00 H new ATOM 0 HE ARG B 22 -0.135 -13.141 3.910 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -2.043 -15.761 4.115 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -0.844 -16.894 4.746 1.00 0.00 H new ATOM 0 HH21 ARG B 22 1.867 -14.800 4.043 1.00 0.00 H new ATOM 0 HH22 ARG B 22 1.352 -16.355 4.706 1.00 0.00 H new ATOM 655 N GLY B 23 -4.001 -11.242 -1.445 1.00 0.00 N ATOM 656 CA GLY B 23 -5.141 -10.345 -1.779 1.00 0.00 C ATOM 657 C GLY B 23 -4.999 -9.036 -1.002 1.00 0.00 C ATOM 658 O GLY B 23 -4.124 -8.888 -0.172 1.00 0.00 O ATOM 0 H GLY B 23 -3.411 -11.506 -2.234 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -5.159 -10.145 -2.850 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -6.085 -10.829 -1.529 1.00 0.00 H new ATOM 662 N PHE B 24 -5.855 -8.085 -1.256 1.00 0.00 N ATOM 663 CA PHE B 24 -5.768 -6.792 -0.525 1.00 0.00 C ATOM 664 C PHE B 24 -7.114 -6.072 -0.558 1.00 0.00 C ATOM 665 O PHE B 24 -8.040 -6.483 -1.227 1.00 0.00 O ATOM 666 CB PHE B 24 -4.704 -5.958 -1.251 1.00 0.00 C ATOM 667 CG PHE B 24 -4.715 -6.252 -2.737 1.00 0.00 C ATOM 668 CD1 PHE B 24 -5.762 -5.783 -3.541 1.00 0.00 C ATOM 669 CD2 PHE B 24 -3.667 -6.987 -3.308 1.00 0.00 C ATOM 670 CE1 PHE B 24 -5.761 -6.051 -4.919 1.00 0.00 C ATOM 671 CE2 PHE B 24 -3.667 -7.253 -4.683 1.00 0.00 C ATOM 672 CZ PHE B 24 -4.712 -6.786 -5.488 1.00 0.00 C ATOM 0 H PHE B 24 -6.611 -8.148 -1.938 1.00 0.00 H new ATOM 0 HA PHE B 24 -5.506 -6.947 0.522 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -4.890 -4.897 -1.084 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -3.719 -6.178 -0.839 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.569 -5.216 -3.101 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -2.860 -7.348 -2.688 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.568 -5.691 -5.540 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -2.859 -7.819 -5.123 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.710 -6.992 -6.548 1.00 0.00 H new ATOM 682 N PHE B 25 -7.219 -4.996 0.163 1.00 0.00 N ATOM 683 CA PHE B 25 -8.498 -4.230 0.187 1.00 0.00 C ATOM 684 C PHE B 25 -8.281 -2.840 -0.413 1.00 0.00 C ATOM 685 O PHE B 25 -8.236 -1.850 0.290 1.00 0.00 O ATOM 686 CB PHE B 25 -8.874 -4.125 1.667 1.00 0.00 C ATOM 687 CG PHE B 25 -10.038 -3.173 1.829 1.00 0.00 C ATOM 688 CD1 PHE B 25 -11.242 -3.416 1.154 1.00 0.00 C ATOM 689 CD2 PHE B 25 -9.912 -2.047 2.655 1.00 0.00 C ATOM 690 CE1 PHE B 25 -12.320 -2.533 1.306 1.00 0.00 C ATOM 691 CE2 PHE B 25 -10.990 -1.165 2.806 1.00 0.00 C ATOM 692 CZ PHE B 25 -12.194 -1.408 2.131 1.00 0.00 C ATOM 0 H PHE B 25 -6.473 -4.609 0.741 1.00 0.00 H new ATOM 0 HA PHE B 25 -9.283 -4.713 -0.395 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.139 -5.108 2.056 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -8.020 -3.773 2.245 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -11.339 -4.283 0.517 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.984 -1.860 3.175 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -13.248 -2.720 0.787 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -10.893 -0.298 3.443 1.00 0.00 H new ATOM 0 HZ PHE B 25 -13.025 -0.728 2.247 1.00 0.00 H new ATOM 702 N TYR B 26 -8.140 -2.758 -1.707 1.00 0.00 N ATOM 703 CA TYR B 26 -7.920 -1.430 -2.345 1.00 0.00 C ATOM 704 C TYR B 26 -8.786 -1.279 -3.606 1.00 0.00 C ATOM 705 O TYR B 26 -8.421 -1.730 -4.673 1.00 0.00 O ATOM 706 CB TYR B 26 -6.429 -1.408 -2.714 1.00 0.00 C ATOM 707 CG TYR B 26 -6.238 -0.468 -3.878 1.00 0.00 C ATOM 708 CD1 TYR B 26 -6.700 0.847 -3.774 1.00 0.00 C ATOM 709 CD2 TYR B 26 -5.652 -0.919 -5.065 1.00 0.00 C ATOM 710 CE1 TYR B 26 -6.570 1.721 -4.856 1.00 0.00 C ATOM 711 CE2 TYR B 26 -5.526 -0.046 -6.153 1.00 0.00 C ATOM 712 CZ TYR B 26 -5.985 1.275 -6.049 1.00 0.00 C ATOM 713 OH TYR B 26 -5.858 2.136 -7.120 1.00 0.00 O ATOM 0 H TYR B 26 -8.167 -3.551 -2.349 1.00 0.00 H new ATOM 0 HA TYR B 26 -8.193 -0.611 -1.680 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.833 -1.082 -1.862 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.089 -2.410 -2.976 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -7.158 1.188 -2.857 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -5.298 -1.936 -5.142 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.920 2.739 -4.773 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -5.075 -0.390 -7.072 1.00 0.00 H new ATOM 0 HH TYR B 26 -5.757 3.054 -6.792 1.00 0.00 H new