USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 305 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 Single : A 5 GLN : amide:sc= -0.236 X(o=-0.24,f=-0.03) 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 12 SER OG : rot 180:sc= 0.00569 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-2.5!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc= -1.65! C(o=-1.7!,f=-1.4!) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= -8.71! C(o=-8.7!,f=-12!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0869 USER MOD Single : B 10 HIS :FLIP no HD1:sc= -3.29! C(o=-5!,f=-3.3!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 42:sc= -1.44! USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -4.646 3.959 0.468 1.00 0.00 N ATOM 30 CA VAL A 3 -5.345 4.756 -0.580 1.00 0.00 C ATOM 31 C VAL A 3 -5.239 6.241 -0.238 1.00 0.00 C ATOM 32 O VAL A 3 -4.576 6.997 -0.918 1.00 0.00 O ATOM 33 CB VAL A 3 -6.817 4.347 -0.633 1.00 0.00 C ATOM 34 CG1 VAL A 3 -7.415 4.755 -1.980 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.922 2.831 -0.468 1.00 0.00 C ATOM 0 HA VAL A 3 -4.883 4.571 -1.550 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.363 4.844 0.169 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.464 4.463 -2.016 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.335 5.835 -2.101 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.872 4.258 -2.784 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.970 2.533 -0.505 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.376 2.339 -1.273 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.495 2.539 0.492 1.00 0.00 H new ATOM 45 N GLU A 4 -5.886 6.665 0.812 1.00 0.00 N ATOM 46 CA GLU A 4 -5.817 8.101 1.194 1.00 0.00 C ATOM 47 C GLU A 4 -4.464 8.392 1.838 1.00 0.00 C ATOM 48 O GLU A 4 -4.000 9.514 1.855 1.00 0.00 O ATOM 49 CB GLU A 4 -6.936 8.419 2.189 1.00 0.00 C ATOM 50 CG GLU A 4 -7.536 9.788 1.863 1.00 0.00 C ATOM 51 CD GLU A 4 -8.849 9.965 2.628 1.00 0.00 C ATOM 52 OE1 GLU A 4 -8.794 10.400 3.767 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.886 9.661 2.063 1.00 0.00 O ATOM 0 H GLU A 4 -6.458 6.080 1.420 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.936 8.720 0.305 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.708 7.651 2.141 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.544 8.415 3.206 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.835 10.578 2.134 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.713 9.873 0.791 1.00 0.00 H new ATOM 60 N GLN A 5 -3.825 7.391 2.371 1.00 0.00 N ATOM 61 CA GLN A 5 -2.501 7.613 3.017 1.00 0.00 C ATOM 62 C GLN A 5 -1.420 7.753 1.947 1.00 0.00 C ATOM 63 O GLN A 5 -0.433 8.439 2.131 1.00 0.00 O ATOM 64 CB GLN A 5 -2.169 6.429 3.928 1.00 0.00 C ATOM 65 CG GLN A 5 -0.982 6.792 4.823 1.00 0.00 C ATOM 66 CD GLN A 5 -0.769 5.691 5.863 1.00 0.00 C ATOM 67 OE1 GLN A 5 -0.518 5.972 7.019 1.00 0.00 O ATOM 68 NE2 GLN A 5 -0.857 4.441 5.501 1.00 0.00 N ATOM 0 H GLN A 5 -4.161 6.428 2.388 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.541 8.527 3.610 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.034 6.173 4.539 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.931 5.550 3.328 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.083 6.915 4.220 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.166 7.745 5.320 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.068 4.204 4.531 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.715 3.700 6.188 1.00 0.00 H new ATOM 77 N CYS A 6 -1.598 7.111 0.829 1.00 0.00 N ATOM 78 CA CYS A 6 -0.581 7.207 -0.256 1.00 0.00 C ATOM 79 C CYS A 6 -1.105 8.121 -1.359 1.00 0.00 C ATOM 80 O CYS A 6 -0.350 8.754 -2.071 1.00 0.00 O ATOM 81 CB CYS A 6 -0.312 5.817 -0.838 1.00 0.00 C ATOM 82 SG CYS A 6 -0.099 4.623 0.504 1.00 0.00 S ATOM 0 H CYS A 6 -2.404 6.523 0.618 1.00 0.00 H new ATOM 0 HA CYS A 6 0.344 7.613 0.152 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.140 5.514 -1.479 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.582 5.840 -1.462 1.00 0.00 H new ATOM 87 N CYS A 7 -2.394 8.188 -1.508 1.00 0.00 N ATOM 88 CA CYS A 7 -2.980 9.053 -2.567 1.00 0.00 C ATOM 89 C CYS A 7 -3.175 10.471 -2.023 1.00 0.00 C ATOM 90 O CYS A 7 -2.998 11.443 -2.732 1.00 0.00 O ATOM 91 CB CYS A 7 -4.316 8.457 -3.011 1.00 0.00 C ATOM 92 SG CYS A 7 -4.843 9.228 -4.560 1.00 0.00 S ATOM 0 H CYS A 7 -3.072 7.679 -0.940 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.309 9.103 -3.425 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.218 7.380 -3.145 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.070 8.615 -2.240 1.00 0.00 H new ATOM 97 N THR A 8 -3.514 10.607 -0.770 1.00 0.00 N ATOM 98 CA THR A 8 -3.686 11.973 -0.199 1.00 0.00 C ATOM 99 C THR A 8 -2.355 12.400 0.433 1.00 0.00 C ATOM 100 O THR A 8 -2.037 13.570 0.521 1.00 0.00 O ATOM 101 CB THR A 8 -4.830 11.965 0.839 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.664 13.092 0.618 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.284 12.018 2.274 1.00 0.00 C ATOM 0 H THR A 8 -3.678 9.837 -0.121 1.00 0.00 H new ATOM 0 HA THR A 8 -3.955 12.687 -0.977 1.00 0.00 H new ATOM 0 HB THR A 8 -5.394 11.040 0.721 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.394 13.092 1.272 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.115 12.011 2.980 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.648 11.151 2.454 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.702 12.929 2.408 1.00 0.00 H new ATOM 111 N SER A 9 -1.574 11.445 0.861 1.00 0.00 N ATOM 112 CA SER A 9 -0.255 11.761 1.477 1.00 0.00 C ATOM 113 C SER A 9 0.780 10.759 0.948 1.00 0.00 C ATOM 114 O SER A 9 0.805 10.456 -0.228 1.00 0.00 O ATOM 115 CB SER A 9 -0.367 11.648 2.999 1.00 0.00 C ATOM 116 OG SER A 9 0.589 12.508 3.604 1.00 0.00 O ATOM 0 H SER A 9 -1.796 10.451 0.809 1.00 0.00 H new ATOM 0 HA SER A 9 0.052 12.775 1.222 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.372 11.918 3.322 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.197 10.618 3.312 1.00 0.00 H new ATOM 0 HG SER A 9 0.519 12.440 4.579 1.00 0.00 H new ATOM 122 N ILE A 10 1.625 10.228 1.794 1.00 0.00 N ATOM 123 CA ILE A 10 2.628 9.240 1.304 1.00 0.00 C ATOM 124 C ILE A 10 2.698 8.052 2.253 1.00 0.00 C ATOM 125 O ILE A 10 2.287 8.127 3.394 1.00 0.00 O ATOM 126 CB ILE A 10 4.020 9.862 1.237 1.00 0.00 C ATOM 127 CG1 ILE A 10 3.995 11.149 0.430 1.00 0.00 C ATOM 128 CG2 ILE A 10 4.972 8.887 0.572 1.00 0.00 C ATOM 129 CD1 ILE A 10 4.025 12.325 1.394 1.00 0.00 C ATOM 0 H ILE A 10 1.663 10.434 2.792 1.00 0.00 H new ATOM 0 HA ILE A 10 2.316 8.923 0.309 1.00 0.00 H new ATOM 0 HB ILE A 10 4.350 10.085 2.252 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.851 11.190 -0.244 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.099 11.190 -0.190 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.968 9.327 0.522 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.012 7.965 1.152 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.622 8.667 -0.436 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.008 13.258 0.831 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.155 12.281 2.049 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.934 12.281 1.994 1.00 0.00 H new ATOM 141 N CYS A 11 3.241 6.959 1.795 1.00 0.00 N ATOM 142 CA CYS A 11 3.364 5.771 2.684 1.00 0.00 C ATOM 143 C CYS A 11 4.690 5.064 2.423 1.00 0.00 C ATOM 144 O CYS A 11 5.342 5.282 1.421 1.00 0.00 O ATOM 145 CB CYS A 11 2.225 4.789 2.421 1.00 0.00 C ATOM 146 SG CYS A 11 0.719 5.697 2.003 1.00 0.00 S ATOM 0 H CYS A 11 3.603 6.837 0.849 1.00 0.00 H new ATOM 0 HA CYS A 11 3.319 6.111 3.719 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.493 4.116 1.606 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.055 4.170 3.302 1.00 0.00 H new ATOM 151 N SER A 12 5.080 4.208 3.318 1.00 0.00 N ATOM 152 CA SER A 12 6.353 3.458 3.143 1.00 0.00 C ATOM 153 C SER A 12 6.028 1.988 2.880 1.00 0.00 C ATOM 154 O SER A 12 5.102 1.440 3.443 1.00 0.00 O ATOM 155 CB SER A 12 7.194 3.572 4.416 1.00 0.00 C ATOM 156 OG SER A 12 6.824 2.536 5.317 1.00 0.00 O ATOM 0 H SER A 12 4.568 3.992 4.173 1.00 0.00 H new ATOM 0 HA SER A 12 6.913 3.872 2.304 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.254 3.497 4.173 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.041 4.546 4.881 1.00 0.00 H new ATOM 0 HG SER A 12 7.362 2.605 6.133 1.00 0.00 H new ATOM 162 N LEU A 13 6.775 1.346 2.029 1.00 0.00 N ATOM 163 CA LEU A 13 6.495 -0.087 1.736 1.00 0.00 C ATOM 164 C LEU A 13 6.252 -0.824 3.046 1.00 0.00 C ATOM 165 O LEU A 13 5.447 -1.732 3.124 1.00 0.00 O ATOM 166 CB LEU A 13 7.679 -0.712 0.994 1.00 0.00 C ATOM 167 CG LEU A 13 8.818 -1.013 1.971 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.739 -2.474 2.415 1.00 0.00 C ATOM 169 CD2 LEU A 13 10.158 -0.766 1.279 1.00 0.00 C ATOM 0 H LEU A 13 7.565 1.749 1.525 1.00 0.00 H new ATOM 0 HA LEU A 13 5.610 -0.164 1.104 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.363 -1.630 0.499 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.028 -0.034 0.215 1.00 0.00 H new ATOM 0 HG LEU A 13 8.730 -0.363 2.842 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.551 -2.687 3.111 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.783 -2.654 2.907 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.827 -3.124 1.545 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.971 -0.980 1.973 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.243 -1.417 0.409 1.00 0.00 H new ATOM 0 HD23 LEU A 13 10.217 0.275 0.961 1.00 0.00 H new ATOM 181 N TYR A 14 6.920 -0.420 4.081 1.00 0.00 N ATOM 182 CA TYR A 14 6.707 -1.076 5.397 1.00 0.00 C ATOM 183 C TYR A 14 5.216 -1.008 5.697 1.00 0.00 C ATOM 184 O TYR A 14 4.603 -1.962 6.132 1.00 0.00 O ATOM 185 CB TYR A 14 7.488 -0.329 6.479 1.00 0.00 C ATOM 186 CG TYR A 14 8.068 -1.322 7.455 1.00 0.00 C ATOM 187 CD1 TYR A 14 9.090 -2.188 7.046 1.00 0.00 C ATOM 188 CD2 TYR A 14 7.585 -1.379 8.769 1.00 0.00 C ATOM 189 CE1 TYR A 14 9.630 -3.111 7.950 1.00 0.00 C ATOM 190 CE2 TYR A 14 8.124 -2.302 9.674 1.00 0.00 C ATOM 191 CZ TYR A 14 9.147 -3.168 9.264 1.00 0.00 C ATOM 192 OH TYR A 14 9.678 -4.078 10.156 1.00 0.00 O ATOM 0 H TYR A 14 7.605 0.336 4.076 1.00 0.00 H new ATOM 0 HA TYR A 14 7.052 -2.110 5.377 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.285 0.260 6.026 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.832 0.369 7.000 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.462 -2.144 6.033 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.797 -0.711 9.084 1.00 0.00 H new ATOM 0 HE1 TYR A 14 10.418 -3.779 7.635 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.752 -2.346 10.687 1.00 0.00 H new ATOM 0 HH TYR A 14 9.232 -3.985 11.023 1.00 0.00 H new ATOM 202 N GLN A 15 4.630 0.124 5.429 1.00 0.00 N ATOM 203 CA GLN A 15 3.173 0.292 5.653 1.00 0.00 C ATOM 204 C GLN A 15 2.431 -0.470 4.562 1.00 0.00 C ATOM 205 O GLN A 15 1.303 -0.890 4.730 1.00 0.00 O ATOM 206 CB GLN A 15 2.828 1.778 5.559 1.00 0.00 C ATOM 207 CG GLN A 15 3.312 2.505 6.814 1.00 0.00 C ATOM 208 CD GLN A 15 2.794 3.944 6.800 1.00 0.00 C ATOM 209 OE1 GLN A 15 3.011 4.670 5.850 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.114 4.389 7.818 1.00 0.00 N ATOM 0 H GLN A 15 5.106 0.948 5.060 1.00 0.00 H new ATOM 0 HA GLN A 15 2.888 -0.087 6.634 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.293 2.213 4.674 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.751 1.904 5.448 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.958 1.988 7.706 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.401 2.499 6.853 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.932 3.780 8.615 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.764 5.347 7.818 1.00 0.00 H new ATOM 219 N LEU A 16 3.072 -0.653 3.444 1.00 0.00 N ATOM 220 CA LEU A 16 2.441 -1.386 2.322 1.00 0.00 C ATOM 221 C LEU A 16 2.508 -2.880 2.616 1.00 0.00 C ATOM 222 O LEU A 16 1.645 -3.641 2.225 1.00 0.00 O ATOM 223 CB LEU A 16 3.205 -1.066 1.035 1.00 0.00 C ATOM 224 CG LEU A 16 3.154 0.446 0.729 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.947 0.645 -0.769 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.999 1.127 1.477 1.00 0.00 C ATOM 0 H LEU A 16 4.019 -0.320 3.261 1.00 0.00 H new ATOM 0 HA LEU A 16 1.399 -1.089 2.204 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.242 -1.387 1.133 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.776 -1.625 0.203 1.00 0.00 H new ATOM 0 HG LEU A 16 4.094 0.892 1.055 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.910 1.711 -0.993 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.773 0.188 -1.314 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.010 0.178 -1.072 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.990 2.191 1.241 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.053 0.679 1.171 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.133 0.995 2.551 1.00 0.00 H new ATOM 238 N GLU A 17 3.518 -3.302 3.322 1.00 0.00 N ATOM 239 CA GLU A 17 3.630 -4.741 3.663 1.00 0.00 C ATOM 240 C GLU A 17 2.534 -5.079 4.670 1.00 0.00 C ATOM 241 O GLU A 17 2.180 -6.226 4.861 1.00 0.00 O ATOM 242 CB GLU A 17 5.004 -5.021 4.276 1.00 0.00 C ATOM 243 CG GLU A 17 6.078 -4.913 3.191 1.00 0.00 C ATOM 244 CD GLU A 17 6.964 -6.159 3.224 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.503 -7.177 3.714 1.00 0.00 O ATOM 246 OE2 GLU A 17 8.088 -6.075 2.756 1.00 0.00 O ATOM 0 H GLU A 17 4.270 -2.711 3.677 1.00 0.00 H new ATOM 0 HA GLU A 17 3.518 -5.352 2.767 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.208 -4.311 5.077 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.020 -6.016 4.721 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.611 -4.812 2.211 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.682 -4.020 3.350 1.00 0.00 H new ATOM 253 N ASN A 18 1.985 -4.079 5.309 1.00 0.00 N ATOM 254 CA ASN A 18 0.901 -4.335 6.298 1.00 0.00 C ATOM 255 C ASN A 18 -0.408 -4.614 5.555 1.00 0.00 C ATOM 256 O ASN A 18 -1.408 -4.964 6.150 1.00 0.00 O ATOM 257 CB ASN A 18 0.727 -3.106 7.194 1.00 0.00 C ATOM 258 CG ASN A 18 0.754 -3.534 8.662 1.00 0.00 C ATOM 259 OD1 ASN A 18 1.751 -4.034 9.142 1.00 0.00 O ATOM 260 ND2 ASN A 18 -0.309 -3.360 9.399 1.00 0.00 N ATOM 0 H ASN A 18 2.241 -3.099 5.188 1.00 0.00 H new ATOM 0 HA ASN A 18 1.163 -5.197 6.912 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.522 -2.386 7.000 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.216 -2.608 6.967 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.302 -3.644 10.379 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.146 -2.940 8.995 1.00 0.00 H new ATOM 267 N TYR A 19 -0.410 -4.460 4.257 1.00 0.00 N ATOM 268 CA TYR A 19 -1.655 -4.713 3.477 1.00 0.00 C ATOM 269 C TYR A 19 -1.598 -6.109 2.849 1.00 0.00 C ATOM 270 O TYR A 19 -2.487 -6.509 2.126 1.00 0.00 O ATOM 271 CB TYR A 19 -1.773 -3.664 2.370 1.00 0.00 C ATOM 272 CG TYR A 19 -2.049 -2.313 2.982 1.00 0.00 C ATOM 273 CD1 TYR A 19 -0.994 -1.556 3.507 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.358 -1.817 3.029 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.246 -0.302 4.078 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.611 -0.562 3.599 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.556 0.195 4.125 1.00 0.00 C ATOM 278 OH TYR A 19 -2.806 1.430 4.688 1.00 0.00 O ATOM 0 H TYR A 19 0.397 -4.170 3.704 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.518 -4.652 4.140 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.852 -3.630 1.788 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.575 -3.934 1.683 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.015 -1.940 3.472 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.172 -2.401 2.626 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.432 0.281 4.482 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.620 -0.178 3.633 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.765 1.624 4.638 1.00 0.00 H new ATOM 288 N CYS A 20 -0.557 -6.850 3.115 1.00 0.00 N ATOM 289 CA CYS A 20 -0.444 -8.215 2.527 1.00 0.00 C ATOM 290 C CYS A 20 -1.636 -9.071 2.960 1.00 0.00 C ATOM 291 O CYS A 20 -2.272 -8.806 3.961 1.00 0.00 O ATOM 292 CB CYS A 20 0.854 -8.868 3.004 1.00 0.00 C ATOM 293 SG CYS A 20 2.254 -7.829 2.521 1.00 0.00 S ATOM 0 H CYS A 20 0.220 -6.569 3.714 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.437 -8.137 1.440 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.835 -8.994 4.087 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.956 -9.862 2.569 1.00 0.00 H new ATOM 352 N ASN B 3 9.200 6.787 0.998 1.00 0.00 N ATOM 353 CA ASN B 3 7.754 7.148 0.954 1.00 0.00 C ATOM 354 C ASN B 3 7.394 7.494 -0.496 1.00 0.00 C ATOM 355 O ASN B 3 8.192 8.051 -1.221 1.00 0.00 O ATOM 356 CB ASN B 3 7.469 8.349 1.875 1.00 0.00 C ATOM 357 CG ASN B 3 8.474 8.373 3.030 1.00 0.00 C ATOM 358 OD1 ASN B 3 9.669 8.394 2.810 1.00 0.00 O ATOM 359 ND2 ASN B 3 8.037 8.373 4.259 1.00 0.00 N ATOM 0 HA ASN B 3 7.150 6.310 1.303 1.00 0.00 H new ATOM 0 HB2 ASN B 3 7.533 9.277 1.307 1.00 0.00 H new ATOM 0 HB3 ASN B 3 6.454 8.285 2.267 1.00 0.00 H new ATOM 0 HD21 ASN B 3 8.698 8.391 5.035 1.00 0.00 H new ATOM 0 HD22 ASN B 3 7.034 8.355 4.444 1.00 0.00 H new ATOM 366 N GLN B 4 6.207 7.159 -0.932 1.00 0.00 N ATOM 367 CA GLN B 4 5.822 7.464 -2.341 1.00 0.00 C ATOM 368 C GLN B 4 4.314 7.697 -2.434 1.00 0.00 C ATOM 369 O GLN B 4 3.526 6.985 -1.842 1.00 0.00 O ATOM 370 CB GLN B 4 6.205 6.285 -3.239 1.00 0.00 C ATOM 371 CG GLN B 4 6.754 6.805 -4.567 1.00 0.00 C ATOM 372 CD GLN B 4 6.686 5.693 -5.616 1.00 0.00 C ATOM 373 OE1 GLN B 4 6.023 5.833 -6.624 1.00 0.00 O ATOM 374 NE2 GLN B 4 7.347 4.586 -5.418 1.00 0.00 N ATOM 0 H GLN B 4 5.492 6.690 -0.376 1.00 0.00 H new ATOM 0 HA GLN B 4 6.345 8.363 -2.666 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.952 5.666 -2.743 1.00 0.00 H new ATOM 0 HB3 GLN B 4 5.335 5.653 -3.417 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.177 7.668 -4.898 1.00 0.00 H new ATOM 0 HG3 GLN B 4 7.784 7.139 -4.441 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.904 4.469 -4.571 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.307 3.838 -6.110 1.00 0.00 H new ATOM 383 N HIS B 5 3.907 8.691 -3.176 1.00 0.00 N ATOM 384 CA HIS B 5 2.453 8.973 -3.314 1.00 0.00 C ATOM 385 C HIS B 5 1.832 7.934 -4.247 1.00 0.00 C ATOM 386 O HIS B 5 2.243 7.780 -5.380 1.00 0.00 O ATOM 387 CB HIS B 5 2.256 10.366 -3.911 1.00 0.00 C ATOM 388 CG HIS B 5 2.623 11.420 -2.902 1.00 0.00 C ATOM 389 ND1 HIS B 5 1.656 12.123 -2.213 1.00 0.00 N ATOM 390 CD2 HIS B 5 3.841 11.892 -2.494 1.00 0.00 C ATOM 391 CE1 HIS B 5 2.303 12.989 -1.421 1.00 0.00 C ATOM 392 NE2 HIS B 5 3.641 12.884 -1.558 1.00 0.00 N ATOM 0 H HIS B 5 4.521 9.320 -3.693 1.00 0.00 H new ATOM 0 HA HIS B 5 1.976 8.928 -2.335 1.00 0.00 H new ATOM 0 HB2 HIS B 5 2.871 10.477 -4.804 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.219 10.494 -4.220 1.00 0.00 H new ATOM 0 HD1 HIS B 5 0.646 12.006 -2.291 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.801 11.545 -2.847 1.00 0.00 H new ATOM 0 HE1 HIS B 5 1.814 13.685 -0.755 1.00 0.00 H new ATOM 400 N LEU B 6 0.850 7.215 -3.781 1.00 0.00 N ATOM 401 CA LEU B 6 0.207 6.179 -4.638 1.00 0.00 C ATOM 402 C LEU B 6 -1.314 6.347 -4.592 1.00 0.00 C ATOM 403 O LEU B 6 -1.827 7.151 -3.846 1.00 0.00 O ATOM 404 CB LEU B 6 0.589 4.800 -4.111 1.00 0.00 C ATOM 405 CG LEU B 6 1.697 4.194 -4.974 1.00 0.00 C ATOM 406 CD1 LEU B 6 2.746 5.245 -5.320 1.00 0.00 C ATOM 407 CD2 LEU B 6 2.364 3.060 -4.204 1.00 0.00 C ATOM 0 H LEU B 6 0.463 7.300 -2.841 1.00 0.00 H new ATOM 0 HA LEU B 6 0.545 6.287 -5.669 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.925 4.878 -3.077 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.283 4.147 -4.115 1.00 0.00 H new ATOM 0 HG LEU B 6 1.257 3.819 -5.898 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.525 4.793 -5.934 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.277 6.060 -5.871 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.187 5.634 -4.403 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.155 2.623 -4.813 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.791 3.449 -3.280 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.624 2.296 -3.968 1.00 0.00 H new ATOM 419 N CYS B 7 -2.046 5.604 -5.381 1.00 0.00 N ATOM 420 CA CYS B 7 -3.534 5.763 -5.354 1.00 0.00 C ATOM 421 C CYS B 7 -4.246 4.483 -5.801 1.00 0.00 C ATOM 422 O CYS B 7 -4.935 3.843 -5.031 1.00 0.00 O ATOM 423 CB CYS B 7 -3.936 6.911 -6.285 1.00 0.00 C ATOM 424 SG CYS B 7 -5.467 7.672 -5.686 1.00 0.00 S ATOM 0 H CYS B 7 -1.688 4.906 -6.032 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.832 5.978 -4.328 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.140 7.655 -6.326 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -4.076 6.538 -7.299 1.00 0.00 H new ATOM 429 N GLY B 8 -4.119 4.125 -7.042 1.00 0.00 N ATOM 430 CA GLY B 8 -4.824 2.906 -7.540 1.00 0.00 C ATOM 431 C GLY B 8 -3.830 1.879 -8.096 1.00 0.00 C ATOM 432 O GLY B 8 -3.252 1.103 -7.362 1.00 0.00 O ATOM 0 H GLY B 8 -3.560 4.619 -7.737 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.398 2.458 -6.729 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -5.535 3.186 -8.317 1.00 0.00 H new ATOM 436 N SER B 9 -3.640 1.857 -9.390 1.00 0.00 N ATOM 437 CA SER B 9 -2.699 0.868 -9.988 1.00 0.00 C ATOM 438 C SER B 9 -1.403 0.892 -9.200 1.00 0.00 C ATOM 439 O SER B 9 -0.968 -0.098 -8.646 1.00 0.00 O ATOM 440 CB SER B 9 -2.420 1.236 -11.446 1.00 0.00 C ATOM 441 OG SER B 9 -2.830 2.576 -11.680 1.00 0.00 O ATOM 0 H SER B 9 -4.096 2.481 -10.056 1.00 0.00 H new ATOM 0 HA SER B 9 -3.138 -0.129 -9.953 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.358 1.126 -11.664 1.00 0.00 H new ATOM 0 HB3 SER B 9 -2.954 0.559 -12.112 1.00 0.00 H new ATOM 0 HG SER B 9 -2.651 2.815 -12.613 1.00 0.00 H new ATOM 447 N HIS B 10 -0.788 2.027 -9.141 1.00 0.00 N ATOM 448 CA HIS B 10 0.488 2.148 -8.385 1.00 0.00 C ATOM 449 C HIS B 10 0.283 1.820 -6.893 1.00 0.00 C ATOM 450 O HIS B 10 1.226 1.807 -6.132 1.00 0.00 O ATOM 451 CB HIS B 10 1.064 3.563 -8.532 1.00 0.00 C ATOM 452 CG HIS B 10 -0.028 4.587 -8.690 1.00 0.00 C ATOM 453 ND1 HIS B 10 -1.328 4.605 -8.267 1.00 0.00 N flip ATOM 454 CD2 HIS B 10 0.203 5.769 -9.363 1.00 0.00 C flip ATOM 455 CE1 HIS B 10 -1.907 5.791 -8.672 1.00 0.00 C flip ATOM 456 NE2 HIS B 10 -0.941 6.461 -9.330 1.00 0.00 N flip ATOM 0 H HIS B 10 -1.111 2.887 -9.585 1.00 0.00 H new ATOM 0 HA HIS B 10 1.193 1.429 -8.802 1.00 0.00 H new ATOM 0 HB2 HIS B 10 1.667 3.805 -7.657 1.00 0.00 H new ATOM 0 HB3 HIS B 10 1.727 3.600 -9.396 1.00 0.00 H new ATOM 0 HD2 HIS B 10 1.129 6.076 -9.827 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -2.923 6.114 -8.498 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -1.067 7.382 -9.751 1.00 0.00 H new ATOM 464 N LEU B 11 -0.919 1.499 -6.469 1.00 0.00 N ATOM 465 CA LEU B 11 -1.131 1.129 -5.041 1.00 0.00 C ATOM 466 C LEU B 11 -1.156 -0.371 -4.995 1.00 0.00 C ATOM 467 O LEU B 11 -0.454 -1.012 -4.238 1.00 0.00 O ATOM 468 CB LEU B 11 -2.477 1.660 -4.529 1.00 0.00 C ATOM 469 CG LEU B 11 -2.264 2.904 -3.667 1.00 0.00 C ATOM 470 CD1 LEU B 11 -3.566 3.257 -2.955 1.00 0.00 C ATOM 471 CD2 LEU B 11 -1.194 2.622 -2.612 1.00 0.00 C ATOM 0 H LEU B 11 -1.756 1.479 -7.052 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.343 1.554 -4.418 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -3.125 1.900 -5.372 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.982 0.889 -3.948 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.949 3.730 -4.305 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -3.415 4.144 -2.340 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -4.343 3.455 -3.694 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.872 2.424 -2.322 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.044 3.511 -1.999 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.516 1.795 -1.979 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.258 2.359 -3.104 1.00 0.00 H new ATOM 483 N VAL B 12 -1.938 -0.929 -5.852 1.00 0.00 N ATOM 484 CA VAL B 12 -2.004 -2.389 -5.938 1.00 0.00 C ATOM 485 C VAL B 12 -0.648 -2.844 -6.438 1.00 0.00 C ATOM 486 O VAL B 12 -0.173 -3.920 -6.137 1.00 0.00 O ATOM 487 CB VAL B 12 -3.102 -2.779 -6.930 1.00 0.00 C ATOM 488 CG1 VAL B 12 -4.286 -1.826 -6.778 1.00 0.00 C ATOM 489 CG2 VAL B 12 -2.567 -2.690 -8.365 1.00 0.00 C ATOM 0 H VAL B 12 -2.541 -0.427 -6.504 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.236 -2.850 -4.978 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.420 -3.801 -6.725 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -5.069 -2.103 -7.484 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.675 -1.889 -5.762 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.960 -0.806 -6.979 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.355 -2.969 -9.065 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.244 -1.669 -8.570 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.722 -3.368 -8.481 1.00 0.00 H new ATOM 499 N GLU B 13 -0.017 -1.993 -7.197 1.00 0.00 N ATOM 500 CA GLU B 13 1.316 -2.326 -7.720 1.00 0.00 C ATOM 501 C GLU B 13 2.296 -2.215 -6.559 1.00 0.00 C ATOM 502 O GLU B 13 3.093 -3.097 -6.310 1.00 0.00 O ATOM 503 CB GLU B 13 1.703 -1.352 -8.831 1.00 0.00 C ATOM 504 CG GLU B 13 0.954 -1.720 -10.113 1.00 0.00 C ATOM 505 CD GLU B 13 1.763 -1.263 -11.329 1.00 0.00 C ATOM 506 OE1 GLU B 13 1.749 -0.076 -11.612 1.00 0.00 O ATOM 507 OE2 GLU B 13 2.384 -2.107 -11.954 1.00 0.00 O ATOM 0 H GLU B 13 -0.377 -1.080 -7.473 1.00 0.00 H new ATOM 0 HA GLU B 13 1.327 -3.332 -8.139 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.461 -0.331 -8.535 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.779 -1.387 -9.002 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.792 -2.797 -10.155 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.029 -1.249 -10.120 1.00 0.00 H new ATOM 514 N ALA B 14 2.209 -1.139 -5.822 1.00 0.00 N ATOM 515 CA ALA B 14 3.094 -0.969 -4.650 1.00 0.00 C ATOM 516 C ALA B 14 2.889 -2.161 -3.724 1.00 0.00 C ATOM 517 O ALA B 14 3.824 -2.816 -3.309 1.00 0.00 O ATOM 518 CB ALA B 14 2.696 0.307 -3.915 1.00 0.00 C ATOM 0 H ALA B 14 1.558 -0.372 -5.988 1.00 0.00 H new ATOM 0 HA ALA B 14 4.137 -0.905 -4.961 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.342 0.444 -3.048 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.802 1.161 -4.585 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.659 0.230 -3.587 1.00 0.00 H new ATOM 524 N LEU B 15 1.657 -2.452 -3.406 1.00 0.00 N ATOM 525 CA LEU B 15 1.370 -3.606 -2.512 1.00 0.00 C ATOM 526 C LEU B 15 1.840 -4.886 -3.189 1.00 0.00 C ATOM 527 O LEU B 15 2.539 -5.692 -2.609 1.00 0.00 O ATOM 528 CB LEU B 15 -0.138 -3.694 -2.241 1.00 0.00 C ATOM 529 CG LEU B 15 -0.664 -2.435 -1.518 1.00 0.00 C ATOM 530 CD1 LEU B 15 -1.474 -2.865 -0.300 1.00 0.00 C ATOM 531 CD2 LEU B 15 0.481 -1.536 -1.039 1.00 0.00 C ATOM 0 H LEU B 15 0.837 -1.939 -3.728 1.00 0.00 H new ATOM 0 HA LEU B 15 1.894 -3.473 -1.565 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.670 -3.821 -3.184 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.348 -4.576 -1.635 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.275 -1.874 -2.225 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.850 -1.982 0.217 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.313 -3.482 -0.621 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.839 -3.438 0.375 1.00 0.00 H new ATOM 0 HD21 LEU B 15 0.070 -0.661 -0.535 1.00 0.00 H new ATOM 0 HD22 LEU B 15 1.113 -2.090 -0.345 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.075 -1.216 -1.895 1.00 0.00 H new ATOM 543 N TYR B 16 1.467 -5.076 -4.417 1.00 0.00 N ATOM 544 CA TYR B 16 1.904 -6.305 -5.131 1.00 0.00 C ATOM 545 C TYR B 16 3.431 -6.362 -5.138 1.00 0.00 C ATOM 546 O TYR B 16 4.024 -7.403 -5.342 1.00 0.00 O ATOM 547 CB TYR B 16 1.392 -6.281 -6.574 1.00 0.00 C ATOM 548 CG TYR B 16 2.072 -7.375 -7.360 1.00 0.00 C ATOM 549 CD1 TYR B 16 1.648 -8.702 -7.219 1.00 0.00 C ATOM 550 CD2 TYR B 16 3.132 -7.063 -8.220 1.00 0.00 C ATOM 551 CE1 TYR B 16 2.285 -9.720 -7.941 1.00 0.00 C ATOM 552 CE2 TYR B 16 3.769 -8.081 -8.943 1.00 0.00 C ATOM 553 CZ TYR B 16 3.346 -9.409 -8.803 1.00 0.00 C ATOM 554 OH TYR B 16 3.973 -10.413 -9.514 1.00 0.00 O ATOM 0 H TYR B 16 0.882 -4.439 -4.958 1.00 0.00 H new ATOM 0 HA TYR B 16 1.500 -7.181 -4.623 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.311 -6.422 -6.591 1.00 0.00 H new ATOM 0 HB3 TYR B 16 1.594 -5.311 -7.028 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.831 -8.941 -6.554 1.00 0.00 H new ATOM 0 HD2 TYR B 16 3.458 -6.039 -8.326 1.00 0.00 H new ATOM 0 HE1 TYR B 16 1.959 -10.744 -7.833 1.00 0.00 H new ATOM 0 HE2 TYR B 16 4.586 -7.842 -9.608 1.00 0.00 H new ATOM 0 HH TYR B 16 4.686 -10.028 -10.065 1.00 0.00 H new ATOM 564 N LEU B 17 4.071 -5.249 -4.917 1.00 0.00 N ATOM 565 CA LEU B 17 5.559 -5.235 -4.911 1.00 0.00 C ATOM 566 C LEU B 17 6.060 -5.337 -3.472 1.00 0.00 C ATOM 567 O LEU B 17 7.149 -5.808 -3.217 1.00 0.00 O ATOM 568 CB LEU B 17 6.059 -3.936 -5.547 1.00 0.00 C ATOM 569 CG LEU B 17 7.275 -4.221 -6.434 1.00 0.00 C ATOM 570 CD1 LEU B 17 6.962 -5.369 -7.394 1.00 0.00 C ATOM 571 CD2 LEU B 17 7.611 -2.970 -7.245 1.00 0.00 C ATOM 0 H LEU B 17 3.627 -4.348 -4.740 1.00 0.00 H new ATOM 0 HA LEU B 17 5.937 -6.082 -5.484 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.265 -3.482 -6.140 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.325 -3.220 -4.770 1.00 0.00 H new ATOM 0 HG LEU B 17 8.121 -4.497 -5.804 1.00 0.00 H new ATOM 0 HD11 LEU B 17 7.831 -5.566 -8.021 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.717 -6.264 -6.823 1.00 0.00 H new ATOM 0 HD13 LEU B 17 6.115 -5.096 -8.023 1.00 0.00 H new ATOM 0 HD21 LEU B 17 8.476 -3.168 -7.878 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.759 -2.701 -7.869 1.00 0.00 H new ATOM 0 HD23 LEU B 17 7.838 -2.147 -6.567 1.00 0.00 H new ATOM 583 N VAL B 18 5.270 -4.913 -2.526 1.00 0.00 N ATOM 584 CA VAL B 18 5.708 -5.007 -1.108 1.00 0.00 C ATOM 585 C VAL B 18 5.338 -6.384 -0.572 1.00 0.00 C ATOM 586 O VAL B 18 6.049 -6.972 0.218 1.00 0.00 O ATOM 587 CB VAL B 18 5.023 -3.919 -0.277 1.00 0.00 C ATOM 588 CG1 VAL B 18 5.024 -2.606 -1.058 1.00 0.00 C ATOM 589 CG2 VAL B 18 3.578 -4.323 0.030 1.00 0.00 C ATOM 0 H VAL B 18 4.345 -4.508 -2.673 1.00 0.00 H new ATOM 0 HA VAL B 18 6.787 -4.865 -1.044 1.00 0.00 H new ATOM 0 HB VAL B 18 5.566 -3.793 0.659 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.536 -1.831 -0.467 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.051 -2.309 -1.269 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.485 -2.740 -1.996 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.100 -3.542 0.622 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.032 -4.457 -0.904 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.573 -5.258 0.591 1.00 0.00 H new ATOM 599 N CYS B 19 4.227 -6.902 -1.004 1.00 0.00 N ATOM 600 CA CYS B 19 3.799 -8.247 -0.532 1.00 0.00 C ATOM 601 C CYS B 19 4.307 -9.311 -1.507 1.00 0.00 C ATOM 602 O CYS B 19 4.322 -10.488 -1.205 1.00 0.00 O ATOM 603 CB CYS B 19 2.273 -8.295 -0.462 1.00 0.00 C ATOM 604 SG CYS B 19 1.701 -7.066 0.735 1.00 0.00 S ATOM 0 H CYS B 19 3.594 -6.452 -1.665 1.00 0.00 H new ATOM 0 HA CYS B 19 4.212 -8.440 0.458 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.844 -8.093 -1.444 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.941 -9.291 -0.168 1.00 0.00 H new ATOM 609 N GLY B 20 4.729 -8.905 -2.672 1.00 0.00 N ATOM 610 CA GLY B 20 5.244 -9.892 -3.664 1.00 0.00 C ATOM 611 C GLY B 20 4.076 -10.676 -4.269 1.00 0.00 C ATOM 612 O GLY B 20 2.962 -10.197 -4.334 1.00 0.00 O ATOM 0 H GLY B 20 4.740 -7.933 -2.981 1.00 0.00 H new ATOM 0 HA2 GLY B 20 5.795 -9.377 -4.451 1.00 0.00 H new ATOM 0 HA3 GLY B 20 5.942 -10.576 -3.182 1.00 0.00 H new ATOM 616 N GLU B 21 4.326 -11.877 -4.714 1.00 0.00 N ATOM 617 CA GLU B 21 3.233 -12.692 -5.316 1.00 0.00 C ATOM 618 C GLU B 21 2.150 -12.948 -4.269 1.00 0.00 C ATOM 619 O GLU B 21 0.992 -13.125 -4.592 1.00 0.00 O ATOM 620 CB GLU B 21 3.799 -14.028 -5.803 1.00 0.00 C ATOM 621 CG GLU B 21 4.587 -14.692 -4.671 1.00 0.00 C ATOM 622 CD GLU B 21 4.616 -16.205 -4.892 1.00 0.00 C ATOM 623 OE1 GLU B 21 4.284 -16.632 -5.986 1.00 0.00 O ATOM 624 OE2 GLU B 21 4.968 -16.913 -3.962 1.00 0.00 O ATOM 0 H GLU B 21 5.240 -12.329 -4.687 1.00 0.00 H new ATOM 0 HA GLU B 21 2.802 -12.152 -6.159 1.00 0.00 H new ATOM 0 HB2 GLU B 21 2.989 -14.681 -6.128 1.00 0.00 H new ATOM 0 HB3 GLU B 21 4.446 -13.868 -6.666 1.00 0.00 H new ATOM 0 HG2 GLU B 21 5.603 -14.298 -4.641 1.00 0.00 H new ATOM 0 HG3 GLU B 21 4.127 -14.462 -3.710 1.00 0.00 H new ATOM 631 N ARG B 22 2.512 -12.966 -3.015 1.00 0.00 N ATOM 632 CA ARG B 22 1.495 -13.207 -1.953 1.00 0.00 C ATOM 633 C ARG B 22 0.258 -12.366 -2.250 1.00 0.00 C ATOM 634 O ARG B 22 -0.864 -12.813 -2.119 1.00 0.00 O ATOM 635 CB ARG B 22 2.071 -12.811 -0.592 1.00 0.00 C ATOM 636 CG ARG B 22 2.381 -14.072 0.219 1.00 0.00 C ATOM 637 CD ARG B 22 2.768 -13.679 1.645 1.00 0.00 C ATOM 638 NE ARG B 22 4.248 -13.756 1.798 1.00 0.00 N ATOM 639 CZ ARG B 22 4.908 -12.735 2.273 1.00 0.00 C ATOM 640 NH1 ARG B 22 5.058 -11.661 1.549 1.00 0.00 N ATOM 641 NH2 ARG B 22 5.418 -12.789 3.473 1.00 0.00 N ATOM 0 H ARG B 22 3.465 -12.825 -2.681 1.00 0.00 H new ATOM 0 HA ARG B 22 1.226 -14.263 -1.934 1.00 0.00 H new ATOM 0 HB2 ARG B 22 2.977 -12.221 -0.727 1.00 0.00 H new ATOM 0 HB3 ARG B 22 1.360 -12.185 -0.053 1.00 0.00 H new ATOM 0 HG2 ARG B 22 1.512 -14.730 0.235 1.00 0.00 H new ATOM 0 HG3 ARG B 22 3.193 -14.628 -0.249 1.00 0.00 H new ATOM 0 HD2 ARG B 22 2.422 -12.668 1.862 1.00 0.00 H new ATOM 0 HD3 ARG B 22 2.283 -14.343 2.361 1.00 0.00 H new ATOM 0 HE ARG B 22 4.745 -14.606 1.532 1.00 0.00 H new ATOM 0 HH11 ARG B 22 4.659 -11.618 0.611 1.00 0.00 H new ATOM 0 HH12 ARG B 22 5.574 -10.863 1.921 1.00 0.00 H new ATOM 0 HH21 ARG B 22 5.301 -13.629 4.040 1.00 0.00 H new ATOM 0 HH22 ARG B 22 5.934 -11.991 3.844 1.00 0.00 H new ATOM 655 N GLY B 23 0.462 -11.150 -2.656 1.00 0.00 N ATOM 656 CA GLY B 23 -0.686 -10.260 -2.977 1.00 0.00 C ATOM 657 C GLY B 23 -1.128 -9.519 -1.715 1.00 0.00 C ATOM 658 O GLY B 23 -0.469 -9.562 -0.694 1.00 0.00 O ATOM 0 H GLY B 23 1.382 -10.728 -2.781 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -0.401 -9.546 -3.749 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -1.514 -10.847 -3.375 1.00 0.00 H new ATOM 662 N PHE B 24 -2.237 -8.833 -1.776 1.00 0.00 N ATOM 663 CA PHE B 24 -2.717 -8.081 -0.583 1.00 0.00 C ATOM 664 C PHE B 24 -4.237 -7.929 -0.656 1.00 0.00 C ATOM 665 O PHE B 24 -4.884 -8.482 -1.523 1.00 0.00 O ATOM 666 CB PHE B 24 -2.069 -6.696 -0.567 1.00 0.00 C ATOM 667 CG PHE B 24 -2.071 -6.131 -1.967 1.00 0.00 C ATOM 668 CD1 PHE B 24 -1.214 -6.665 -2.939 1.00 0.00 C ATOM 669 CD2 PHE B 24 -2.935 -5.079 -2.297 1.00 0.00 C ATOM 670 CE1 PHE B 24 -1.221 -6.147 -4.239 1.00 0.00 C ATOM 671 CE2 PHE B 24 -2.943 -4.560 -3.600 1.00 0.00 C ATOM 672 CZ PHE B 24 -2.086 -5.096 -4.571 1.00 0.00 C ATOM 0 H PHE B 24 -2.832 -8.761 -2.602 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.449 -8.622 0.324 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.614 -6.034 0.106 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.048 -6.763 -0.191 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -0.548 -7.476 -2.685 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.595 -4.667 -1.548 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -0.559 -6.558 -4.987 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.609 -3.749 -3.855 1.00 0.00 H new ATOM 0 HZ PHE B 24 -2.092 -4.699 -5.575 1.00 0.00 H new ATOM 682 N PHE B 25 -4.813 -7.179 0.244 1.00 0.00 N ATOM 683 CA PHE B 25 -6.290 -6.989 0.221 1.00 0.00 C ATOM 684 C PHE B 25 -6.621 -5.684 -0.498 1.00 0.00 C ATOM 685 O PHE B 25 -7.526 -5.614 -1.305 1.00 0.00 O ATOM 686 CB PHE B 25 -6.821 -6.932 1.655 1.00 0.00 C ATOM 687 CG PHE B 25 -8.295 -6.610 1.635 1.00 0.00 C ATOM 688 CD1 PHE B 25 -9.229 -7.617 1.358 1.00 0.00 C ATOM 689 CD2 PHE B 25 -8.730 -5.303 1.892 1.00 0.00 C ATOM 690 CE1 PHE B 25 -10.598 -7.317 1.338 1.00 0.00 C ATOM 691 CE2 PHE B 25 -10.099 -5.003 1.873 1.00 0.00 C ATOM 692 CZ PHE B 25 -11.032 -6.010 1.596 1.00 0.00 C ATOM 0 H PHE B 25 -4.324 -6.690 0.994 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.756 -7.823 -0.304 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.653 -7.886 2.154 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -6.281 -6.176 2.224 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.894 -8.624 1.160 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.010 -4.527 2.105 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -11.318 -8.093 1.124 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -10.434 -3.996 2.072 1.00 0.00 H new ATOM 0 HZ PHE B 25 -12.087 -5.779 1.581 1.00 0.00 H new ATOM 702 N TYR B 26 -5.886 -4.653 -0.206 1.00 0.00 N ATOM 703 CA TYR B 26 -6.135 -3.335 -0.858 1.00 0.00 C ATOM 704 C TYR B 26 -7.577 -2.895 -0.595 1.00 0.00 C ATOM 705 O TYR B 26 -8.520 -3.535 -1.014 1.00 0.00 O ATOM 706 CB TYR B 26 -5.907 -3.451 -2.368 1.00 0.00 C ATOM 707 CG TYR B 26 -5.923 -2.072 -2.979 1.00 0.00 C ATOM 708 CD1 TYR B 26 -5.038 -1.090 -2.515 1.00 0.00 C ATOM 709 CD2 TYR B 26 -6.826 -1.772 -4.007 1.00 0.00 C ATOM 710 CE1 TYR B 26 -5.057 0.191 -3.077 1.00 0.00 C ATOM 711 CE2 TYR B 26 -6.845 -0.489 -4.571 1.00 0.00 C ATOM 712 CZ TYR B 26 -5.960 0.493 -4.106 1.00 0.00 C ATOM 713 OH TYR B 26 -5.979 1.757 -4.661 1.00 0.00 O ATOM 0 H TYR B 26 -5.115 -4.663 0.462 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.447 -2.597 -0.444 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.953 -3.939 -2.567 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.682 -4.071 -2.819 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.341 -1.322 -1.723 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -7.508 -2.529 -4.365 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -4.375 0.948 -2.718 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.541 -0.257 -5.363 1.00 0.00 H new ATOM 0 HH TYR B 26 -5.060 2.075 -4.782 1.00 0.00 H new