USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 351 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 73:sc= 0.0321 USER MOD Set 1.2: A 15 GLN : amide:sc= 0.0315 K(o=0.064,f=-0.84) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.0082) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 14:sc= 0.515 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.0205 X(o=-0.02,f=-0.28) USER MOD Single : A 19 TYR OH : rot 90:sc= -2.83! USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 1 PHE N :NH3+ -112:sc= 0.116 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= 0.0119 K(o=0.012,f=-0.89) USER MOD Single : B 4 GLN : amide:sc= -0.158 X(o=-0.16,f=-0.015) USER MOD Single : B 5 HIS :FLIP no HE2:sc= -0.274 F(o=-1.5,f=-0.27) USER MOD Single : B 9 SER OG : rot -38:sc= 0.00858 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 130:sc= -7.86! USER MOD Single : B 27 THR OG1 : rot 180:sc= 0.166 USER MOD Single : B 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -3.851 3.832 1.822 1.00 0.00 N ATOM 30 CA VAL A 3 -3.739 4.235 0.423 1.00 0.00 C ATOM 31 C VAL A 3 -4.249 5.659 0.237 1.00 0.00 C ATOM 32 O VAL A 3 -3.883 6.342 -0.719 1.00 0.00 O ATOM 33 CB VAL A 3 -4.523 3.301 -0.520 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.014 3.385 -0.246 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.226 3.643 -1.971 1.00 0.00 C ATOM 0 HA VAL A 3 -2.682 4.175 0.165 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.202 2.277 -0.332 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.547 2.717 -0.923 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.212 3.090 0.784 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.356 4.408 -0.402 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.787 2.975 -2.624 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.519 4.674 -2.169 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.159 3.526 -2.161 1.00 0.00 H new ATOM 45 N GLU A 4 -5.100 6.100 1.162 1.00 0.00 N ATOM 46 CA GLU A 4 -5.665 7.443 1.108 1.00 0.00 C ATOM 47 C GLU A 4 -4.569 8.480 0.891 1.00 0.00 C ATOM 48 O GLU A 4 -4.797 9.512 0.264 1.00 0.00 O ATOM 49 CB GLU A 4 -6.429 7.751 2.397 1.00 0.00 C ATOM 50 CG GLU A 4 -7.640 6.858 2.617 1.00 0.00 C ATOM 51 CD GLU A 4 -8.921 7.648 2.805 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.157 8.136 3.929 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.687 7.778 1.828 1.00 0.00 O ATOM 0 H GLU A 4 -5.412 5.544 1.958 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.357 7.488 0.267 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.752 7.645 3.245 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.754 8.791 2.377 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.752 6.188 1.765 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.471 6.233 3.494 1.00 0.00 H new ATOM 60 N GLN A 5 -3.377 8.190 1.408 1.00 0.00 N ATOM 61 CA GLN A 5 -2.236 9.090 1.266 1.00 0.00 C ATOM 62 C GLN A 5 -1.576 8.908 -0.099 1.00 0.00 C ATOM 63 O GLN A 5 -0.949 9.827 -0.627 1.00 0.00 O ATOM 64 CB GLN A 5 -1.220 8.841 2.383 1.00 0.00 C ATOM 65 CG GLN A 5 -0.777 10.108 3.096 1.00 0.00 C ATOM 66 CD GLN A 5 0.461 9.898 3.946 1.00 0.00 C ATOM 67 OE1 GLN A 5 1.530 9.566 3.434 1.00 0.00 O ATOM 68 NE2 GLN A 5 0.322 10.090 5.253 1.00 0.00 N ATOM 0 H GLN A 5 -3.177 7.337 1.930 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.595 10.116 1.342 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.654 8.157 3.112 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.345 8.346 1.963 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.579 10.885 2.358 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.589 10.468 3.727 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.583 10.365 5.635 1.00 0.00 H new ATOM 0 HE22 GLN A 5 1.120 9.963 5.875 1.00 0.00 H new ATOM 77 N CYS A 6 -1.732 7.719 -0.669 1.00 0.00 N ATOM 78 CA CYS A 6 -1.167 7.410 -1.977 1.00 0.00 C ATOM 79 C CYS A 6 -2.004 8.037 -3.079 1.00 0.00 C ATOM 80 O CYS A 6 -1.530 8.904 -3.812 1.00 0.00 O ATOM 81 CB CYS A 6 -1.074 5.892 -2.161 1.00 0.00 C ATOM 82 SG CYS A 6 -0.399 5.016 -0.711 1.00 0.00 S ATOM 0 H CYS A 6 -2.248 6.949 -0.243 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.163 7.829 -2.036 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.067 5.500 -2.381 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.448 5.678 -3.027 1.00 0.00 H new ATOM 87 N CYS A 7 -3.245 7.594 -3.197 1.00 0.00 N ATOM 88 CA CYS A 7 -4.140 8.113 -4.218 1.00 0.00 C ATOM 89 C CYS A 7 -4.521 9.586 -3.999 1.00 0.00 C ATOM 90 O CYS A 7 -5.414 10.097 -4.674 1.00 0.00 O ATOM 91 CB CYS A 7 -5.391 7.239 -4.294 1.00 0.00 C ATOM 92 SG CYS A 7 -6.439 7.555 -5.751 1.00 0.00 S ATOM 0 H CYS A 7 -3.655 6.877 -2.599 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.603 8.078 -5.166 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.089 6.192 -4.299 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.985 7.395 -3.393 1.00 0.00 H new ATOM 97 N THR A 8 -3.842 10.275 -3.077 1.00 0.00 N ATOM 98 CA THR A 8 -4.129 11.683 -2.824 1.00 0.00 C ATOM 99 C THR A 8 -2.902 12.550 -3.114 1.00 0.00 C ATOM 100 O THR A 8 -3.006 13.587 -3.768 1.00 0.00 O ATOM 101 CB THR A 8 -4.577 11.887 -1.378 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.085 13.196 -1.189 1.00 0.00 O ATOM 103 CG2 THR A 8 -3.464 11.677 -0.381 1.00 0.00 C ATOM 0 H THR A 8 -3.098 9.882 -2.501 1.00 0.00 H new ATOM 0 HA THR A 8 -4.936 11.986 -3.492 1.00 0.00 H new ATOM 0 HB THR A 8 -5.350 11.139 -1.203 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.368 13.306 -0.257 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.845 11.836 0.628 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.084 10.659 -0.469 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.659 12.384 -0.581 1.00 0.00 H new ATOM 111 N SER A 9 -1.739 12.124 -2.618 1.00 0.00 N ATOM 112 CA SER A 9 -0.502 12.874 -2.826 1.00 0.00 C ATOM 113 C SER A 9 0.729 11.959 -2.809 1.00 0.00 C ATOM 114 O SER A 9 1.094 11.389 -3.836 1.00 0.00 O ATOM 115 CB SER A 9 -0.368 13.976 -1.770 1.00 0.00 C ATOM 116 OG SER A 9 -1.178 15.094 -2.092 1.00 0.00 O ATOM 0 H SER A 9 -1.629 11.269 -2.073 1.00 0.00 H new ATOM 0 HA SER A 9 -0.553 13.332 -3.814 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.654 13.585 -0.794 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.674 14.288 -1.695 1.00 0.00 H new ATOM 0 HG SER A 9 -1.815 14.845 -2.794 1.00 0.00 H new ATOM 122 N ILE A 10 1.377 11.829 -1.649 1.00 0.00 N ATOM 123 CA ILE A 10 2.572 10.992 -1.531 1.00 0.00 C ATOM 124 C ILE A 10 2.260 9.653 -0.869 1.00 0.00 C ATOM 125 O ILE A 10 1.408 9.567 0.013 1.00 0.00 O ATOM 126 CB ILE A 10 3.684 11.702 -0.729 1.00 0.00 C ATOM 127 CG1 ILE A 10 3.792 13.170 -1.148 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.018 10.993 -0.924 1.00 0.00 C ATOM 129 CD1 ILE A 10 4.032 13.359 -2.630 1.00 0.00 C ATOM 0 H ILE A 10 1.096 12.290 -0.783 1.00 0.00 H new ATOM 0 HA ILE A 10 2.922 10.812 -2.547 1.00 0.00 H new ATOM 0 HB ILE A 10 3.424 11.663 0.329 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.875 13.688 -0.868 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.605 13.639 -0.594 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.790 11.507 -0.352 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.936 9.962 -0.579 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.284 11.002 -1.981 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.098 14.423 -2.855 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.964 12.870 -2.913 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.207 12.920 -3.191 1.00 0.00 H new ATOM 141 N CYS A 11 2.959 8.607 -1.305 1.00 0.00 N ATOM 142 CA CYS A 11 2.759 7.268 -0.761 1.00 0.00 C ATOM 143 C CYS A 11 4.078 6.640 -0.323 1.00 0.00 C ATOM 144 O CYS A 11 5.149 7.025 -0.791 1.00 0.00 O ATOM 145 CB CYS A 11 2.095 6.369 -1.803 1.00 0.00 C ATOM 146 SG CYS A 11 1.561 4.750 -1.161 1.00 0.00 S ATOM 0 H CYS A 11 3.670 8.662 -2.035 1.00 0.00 H new ATOM 0 HA CYS A 11 2.113 7.362 0.112 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.229 6.887 -2.215 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.792 6.209 -2.626 1.00 0.00 H new ATOM 151 N SER A 12 3.984 5.658 0.568 1.00 0.00 N ATOM 152 CA SER A 12 5.158 4.952 1.063 1.00 0.00 C ATOM 153 C SER A 12 5.087 3.480 0.670 1.00 0.00 C ATOM 154 O SER A 12 4.181 2.759 1.088 1.00 0.00 O ATOM 155 CB SER A 12 5.267 5.087 2.584 1.00 0.00 C ATOM 156 OG SER A 12 4.428 6.121 3.068 1.00 0.00 O ATOM 0 H SER A 12 3.102 5.333 0.963 1.00 0.00 H new ATOM 0 HA SER A 12 6.045 5.397 0.613 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.994 4.143 3.056 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.301 5.295 2.860 1.00 0.00 H new ATOM 0 HG SER A 12 3.493 5.832 3.021 1.00 0.00 H new ATOM 162 N LEU A 13 6.040 3.044 -0.148 1.00 0.00 N ATOM 163 CA LEU A 13 6.082 1.660 -0.614 1.00 0.00 C ATOM 164 C LEU A 13 5.829 0.671 0.521 1.00 0.00 C ATOM 165 O LEU A 13 5.145 -0.335 0.335 1.00 0.00 O ATOM 166 CB LEU A 13 7.431 1.367 -1.267 1.00 0.00 C ATOM 167 CG LEU A 13 7.419 1.338 -2.795 1.00 0.00 C ATOM 168 CD1 LEU A 13 6.698 0.098 -3.299 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.772 2.597 -3.353 1.00 0.00 C ATOM 0 H LEU A 13 6.796 3.630 -0.503 1.00 0.00 H new ATOM 0 HA LEU A 13 5.286 1.536 -1.348 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.147 2.120 -0.939 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.792 0.405 -0.904 1.00 0.00 H new ATOM 0 HG LEU A 13 8.451 1.302 -3.144 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.699 0.094 -4.389 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.207 -0.793 -2.932 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.670 0.103 -2.937 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.774 2.555 -4.442 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.745 2.668 -2.995 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.333 3.471 -3.022 1.00 0.00 H new ATOM 181 N TYR A 14 6.379 0.961 1.696 1.00 0.00 N ATOM 182 CA TYR A 14 6.198 0.089 2.852 1.00 0.00 C ATOM 183 C TYR A 14 4.714 -0.175 3.083 1.00 0.00 C ATOM 184 O TYR A 14 4.318 -1.267 3.492 1.00 0.00 O ATOM 185 CB TYR A 14 6.824 0.717 4.098 1.00 0.00 C ATOM 186 CG TYR A 14 6.735 -0.157 5.328 1.00 0.00 C ATOM 187 CD1 TYR A 14 7.519 -1.298 5.454 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.867 0.160 6.365 1.00 0.00 C ATOM 189 CE1 TYR A 14 7.437 -2.099 6.578 1.00 0.00 C ATOM 190 CE2 TYR A 14 5.781 -0.635 7.491 1.00 0.00 C ATOM 191 CZ TYR A 14 6.566 -1.763 7.594 1.00 0.00 C ATOM 192 OH TYR A 14 6.481 -2.558 8.713 1.00 0.00 O ATOM 0 H TYR A 14 6.950 1.787 1.873 1.00 0.00 H new ATOM 0 HA TYR A 14 6.698 -0.859 2.654 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.872 0.938 3.895 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.331 1.668 4.302 1.00 0.00 H new ATOM 0 HD1 TYR A 14 8.203 -1.563 4.661 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.249 1.043 6.290 1.00 0.00 H new ATOM 0 HE1 TYR A 14 8.052 -2.983 6.660 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.101 -0.374 8.288 1.00 0.00 H new ATOM 0 HH TYR A 14 5.822 -2.181 9.333 1.00 0.00 H new ATOM 202 N GLN A 15 3.902 0.837 2.800 1.00 0.00 N ATOM 203 CA GLN A 15 2.457 0.734 2.955 1.00 0.00 C ATOM 204 C GLN A 15 1.879 -0.275 1.971 1.00 0.00 C ATOM 205 O GLN A 15 0.923 -0.986 2.285 1.00 0.00 O ATOM 206 CB GLN A 15 1.812 2.104 2.743 1.00 0.00 C ATOM 207 CG GLN A 15 2.214 3.133 3.788 1.00 0.00 C ATOM 208 CD GLN A 15 1.305 4.347 3.794 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.304 5.139 2.852 1.00 0.00 O ATOM 210 NE2 GLN A 15 0.527 4.499 4.860 1.00 0.00 N ATOM 0 H GLN A 15 4.223 1.743 2.460 1.00 0.00 H new ATOM 0 HA GLN A 15 2.241 0.389 3.966 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.084 2.476 1.755 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.728 1.992 2.754 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.199 2.668 4.774 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.239 3.453 3.602 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.561 3.817 5.618 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.105 5.298 4.921 1.00 0.00 H new ATOM 219 N LEU A 16 2.469 -0.342 0.780 1.00 0.00 N ATOM 220 CA LEU A 16 2.007 -1.277 -0.241 1.00 0.00 C ATOM 221 C LEU A 16 2.271 -2.712 0.204 1.00 0.00 C ATOM 222 O LEU A 16 1.442 -3.600 0.001 1.00 0.00 O ATOM 223 CB LEU A 16 2.709 -1.011 -1.578 1.00 0.00 C ATOM 224 CG LEU A 16 2.287 0.270 -2.307 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.893 0.137 -2.885 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.339 1.460 -1.379 1.00 0.00 C ATOM 0 H LEU A 16 3.262 0.235 0.500 1.00 0.00 H new ATOM 0 HA LEU A 16 0.935 -1.134 -0.376 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.784 -0.969 -1.401 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.527 -1.859 -2.238 1.00 0.00 H new ATOM 0 HG LEU A 16 2.991 0.426 -3.124 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.621 1.061 -3.396 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.871 -0.690 -3.595 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.183 -0.055 -2.081 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.035 2.356 -1.920 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.664 1.296 -0.539 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.356 1.587 -1.007 1.00 0.00 H new ATOM 238 N GLU A 17 3.434 -2.931 0.812 1.00 0.00 N ATOM 239 CA GLU A 17 3.814 -4.257 1.290 1.00 0.00 C ATOM 240 C GLU A 17 2.827 -4.761 2.337 1.00 0.00 C ATOM 241 O GLU A 17 2.502 -5.948 2.375 1.00 0.00 O ATOM 242 CB GLU A 17 5.227 -4.224 1.875 1.00 0.00 C ATOM 243 CG GLU A 17 5.961 -5.550 1.765 1.00 0.00 C ATOM 244 CD GLU A 17 5.688 -6.466 2.940 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.041 -6.092 4.079 1.00 0.00 O ATOM 246 OE2 GLU A 17 5.120 -7.557 2.724 1.00 0.00 O ATOM 0 H GLU A 17 4.130 -2.206 0.985 1.00 0.00 H new ATOM 0 HA GLU A 17 3.796 -4.942 0.442 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.805 -3.454 1.364 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.170 -3.935 2.925 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.664 -6.050 0.843 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.033 -5.363 1.696 1.00 0.00 H new ATOM 253 N ASN A 18 2.350 -3.854 3.181 1.00 0.00 N ATOM 254 CA ASN A 18 1.396 -4.213 4.222 1.00 0.00 C ATOM 255 C ASN A 18 0.056 -4.600 3.607 1.00 0.00 C ATOM 256 O ASN A 18 -0.666 -5.443 4.138 1.00 0.00 O ATOM 257 CB ASN A 18 1.208 -3.048 5.198 1.00 0.00 C ATOM 258 CG ASN A 18 1.270 -3.492 6.647 1.00 0.00 C ATOM 259 OD1 ASN A 18 0.802 -4.575 6.997 1.00 0.00 O ATOM 260 ND2 ASN A 18 1.846 -2.652 7.499 1.00 0.00 N ATOM 0 H ASN A 18 2.608 -2.867 3.165 1.00 0.00 H new ATOM 0 HA ASN A 18 1.791 -5.070 4.769 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.978 -2.298 5.017 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.247 -2.570 5.008 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.914 -2.895 8.487 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.221 -1.764 7.165 1.00 0.00 H new ATOM 267 N TYR A 19 -0.263 -3.978 2.477 1.00 0.00 N ATOM 268 CA TYR A 19 -1.510 -4.251 1.774 1.00 0.00 C ATOM 269 C TYR A 19 -1.585 -5.711 1.344 1.00 0.00 C ATOM 270 O TYR A 19 -2.667 -6.295 1.286 1.00 0.00 O ATOM 271 CB TYR A 19 -1.618 -3.355 0.542 1.00 0.00 C ATOM 272 CG TYR A 19 -2.538 -2.171 0.714 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.757 -2.298 1.364 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.184 -0.922 0.220 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.597 -1.215 1.516 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.018 0.165 0.367 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.227 0.012 1.016 1.00 0.00 C ATOM 278 OH TYR A 19 -5.068 1.091 1.167 1.00 0.00 O ATOM 0 H TYR A 19 0.328 -3.279 2.027 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.336 -4.044 2.455 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.623 -2.993 0.282 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.969 -3.954 -0.299 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.053 -3.260 1.757 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.239 -0.801 -0.288 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -5.542 -1.330 2.026 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.728 1.130 -0.023 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.862 1.552 2.007 1.00 0.00 H new ATOM 288 N CYS A 20 -0.423 -6.286 1.032 1.00 0.00 N ATOM 289 CA CYS A 20 -0.332 -7.680 0.590 1.00 0.00 C ATOM 290 C CYS A 20 -1.346 -8.565 1.316 1.00 0.00 C ATOM 291 O CYS A 20 -1.702 -8.297 2.463 1.00 0.00 O ATOM 292 CB CYS A 20 1.092 -8.201 0.815 1.00 0.00 C ATOM 293 SG CYS A 20 1.540 -9.667 -0.176 1.00 0.00 S ATOM 0 H CYS A 20 0.475 -5.804 1.077 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.567 -7.718 -0.474 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.796 -7.400 0.590 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.212 -8.444 1.871 1.00 0.00 H new ATOM 298 N ASN A 21 -1.815 -9.607 0.633 1.00 0.00 N ATOM 299 CA ASN A 21 -2.800 -10.526 1.204 1.00 0.00 C ATOM 300 C ASN A 21 -4.162 -9.848 1.331 1.00 0.00 C ATOM 301 O ASN A 21 -4.333 -8.696 0.930 1.00 0.00 O ATOM 302 CB ASN A 21 -2.346 -11.033 2.575 1.00 0.00 C ATOM 303 CG ASN A 21 -3.290 -12.071 3.147 1.00 0.00 C ATOM 304 OD1 ASN A 21 -3.413 -13.175 2.615 1.00 0.00 O ATOM 305 ND2 ASN A 21 -3.965 -11.721 4.236 1.00 0.00 N ATOM 0 H ASN A 21 -1.529 -9.837 -0.319 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.889 -11.377 0.528 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.348 -11.462 2.489 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.273 -10.192 3.265 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.617 -12.378 4.665 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.832 -10.795 4.643 1.00 0.00 H new ATOM 313 N PHE B 1 13.040 4.845 -7.592 1.00 0.00 N ATOM 314 CA PHE B 1 11.874 4.111 -7.112 1.00 0.00 C ATOM 315 C PHE B 1 10.785 5.121 -6.755 1.00 0.00 C ATOM 316 O PHE B 1 11.086 6.278 -6.464 1.00 0.00 O ATOM 317 CB PHE B 1 12.217 3.236 -5.902 1.00 0.00 C ATOM 318 CG PHE B 1 11.373 1.993 -5.814 1.00 0.00 C ATOM 319 CD1 PHE B 1 10.032 2.072 -5.469 1.00 0.00 C ATOM 320 CD2 PHE B 1 11.916 0.746 -6.085 1.00 0.00 C ATOM 321 CE1 PHE B 1 9.251 0.935 -5.397 1.00 0.00 C ATOM 322 CE2 PHE B 1 11.137 -0.396 -6.012 1.00 0.00 C ATOM 323 CZ PHE B 1 9.802 -0.299 -5.668 1.00 0.00 C ATOM 0 H1 PHE B 1 13.175 4.657 -8.606 1.00 0.00 H new ATOM 0 H2 PHE B 1 12.893 5.864 -7.445 1.00 0.00 H new ATOM 0 H3 PHE B 1 13.884 4.538 -7.067 1.00 0.00 H new ATOM 0 HA PHE B 1 11.524 3.441 -7.897 1.00 0.00 H new ATOM 0 HB2 PHE B 1 13.268 2.951 -5.953 1.00 0.00 H new ATOM 0 HB3 PHE B 1 12.089 3.820 -4.991 1.00 0.00 H new ATOM 0 HD1 PHE B 1 9.593 3.035 -5.254 1.00 0.00 H new ATOM 0 HD2 PHE B 1 12.958 0.665 -6.356 1.00 0.00 H new ATOM 0 HE1 PHE B 1 8.208 1.013 -5.128 1.00 0.00 H new ATOM 0 HE2 PHE B 1 11.572 -1.362 -6.224 1.00 0.00 H new ATOM 0 HZ PHE B 1 9.192 -1.188 -5.612 1.00 0.00 H new ATOM 333 N VAL B 2 9.526 4.708 -6.808 1.00 0.00 N ATOM 334 CA VAL B 2 8.428 5.625 -6.518 1.00 0.00 C ATOM 335 C VAL B 2 8.205 5.834 -5.021 1.00 0.00 C ATOM 336 O VAL B 2 8.678 5.062 -4.187 1.00 0.00 O ATOM 337 CB VAL B 2 7.111 5.152 -7.162 1.00 0.00 C ATOM 338 CG1 VAL B 2 7.331 4.818 -8.628 1.00 0.00 C ATOM 339 CG2 VAL B 2 6.539 3.957 -6.415 1.00 0.00 C ATOM 0 H VAL B 2 9.240 3.758 -7.045 1.00 0.00 H new ATOM 0 HA VAL B 2 8.725 6.580 -6.952 1.00 0.00 H new ATOM 0 HB VAL B 2 6.386 5.964 -7.097 1.00 0.00 H new ATOM 0 HG11 VAL B 2 6.392 4.485 -9.070 1.00 0.00 H new ATOM 0 HG12 VAL B 2 7.686 5.704 -9.154 1.00 0.00 H new ATOM 0 HG13 VAL B 2 8.073 4.024 -8.713 1.00 0.00 H new ATOM 0 HG21 VAL B 2 5.609 3.642 -6.889 1.00 0.00 H new ATOM 0 HG22 VAL B 2 7.255 3.136 -6.440 1.00 0.00 H new ATOM 0 HG23 VAL B 2 6.342 4.235 -5.380 1.00 0.00 H new ATOM 349 N ASN B 3 7.469 6.898 -4.710 1.00 0.00 N ATOM 350 CA ASN B 3 7.144 7.265 -3.335 1.00 0.00 C ATOM 351 C ASN B 3 6.374 8.582 -3.317 1.00 0.00 C ATOM 352 O ASN B 3 6.613 9.444 -2.473 1.00 0.00 O ATOM 353 CB ASN B 3 8.414 7.397 -2.494 1.00 0.00 C ATOM 354 CG ASN B 3 8.284 6.724 -1.144 1.00 0.00 C ATOM 355 OD1 ASN B 3 8.061 5.517 -1.056 1.00 0.00 O ATOM 356 ND2 ASN B 3 8.420 7.507 -0.080 1.00 0.00 N ATOM 0 H ASN B 3 7.080 7.532 -5.408 1.00 0.00 H new ATOM 0 HA ASN B 3 6.525 6.477 -2.906 1.00 0.00 H new ATOM 0 HB2 ASN B 3 9.253 6.960 -3.036 1.00 0.00 H new ATOM 0 HB3 ASN B 3 8.643 8.453 -2.350 1.00 0.00 H new ATOM 0 HD21 ASN B 3 8.340 7.112 0.857 1.00 0.00 H new ATOM 0 HD22 ASN B 3 8.604 8.503 -0.200 1.00 0.00 H new ATOM 363 N GLN B 4 5.461 8.731 -4.272 1.00 0.00 N ATOM 364 CA GLN B 4 4.658 9.941 -4.395 1.00 0.00 C ATOM 365 C GLN B 4 3.250 9.589 -4.892 1.00 0.00 C ATOM 366 O GLN B 4 2.631 8.658 -4.375 1.00 0.00 O ATOM 367 CB GLN B 4 5.356 10.905 -5.356 1.00 0.00 C ATOM 368 CG GLN B 4 5.552 10.316 -6.743 1.00 0.00 C ATOM 369 CD GLN B 4 6.976 10.453 -7.243 1.00 0.00 C ATOM 370 OE1 GLN B 4 7.543 9.514 -7.803 1.00 0.00 O ATOM 371 NE2 GLN B 4 7.565 11.626 -7.042 1.00 0.00 N ATOM 0 H GLN B 4 5.259 8.022 -4.977 1.00 0.00 H new ATOM 0 HA GLN B 4 4.558 10.422 -3.422 1.00 0.00 H new ATOM 0 HB2 GLN B 4 4.769 11.820 -5.435 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.326 11.183 -4.944 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.277 9.261 -6.727 1.00 0.00 H new ATOM 0 HG3 GLN B 4 4.877 10.811 -7.442 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.059 12.377 -6.574 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.524 11.776 -7.356 1.00 0.00 H new ATOM 380 N HIS B 5 2.744 10.309 -5.902 1.00 0.00 N ATOM 381 CA HIS B 5 1.418 10.021 -6.446 1.00 0.00 C ATOM 382 C HIS B 5 1.293 8.531 -6.741 1.00 0.00 C ATOM 383 O HIS B 5 1.834 8.034 -7.728 1.00 0.00 O ATOM 384 CB HIS B 5 1.172 10.829 -7.722 1.00 0.00 C ATOM 385 CG HIS B 5 1.540 12.276 -7.599 1.00 0.00 C ATOM 386 ND1 HIS B 5 1.829 13.026 -6.509 1.00 0.00 N flip ATOM 387 CD2 HIS B 5 1.640 13.122 -8.683 1.00 0.00 C flip ATOM 388 CE1 HIS B 5 2.098 14.298 -6.953 1.00 0.00 C flip ATOM 389 NE2 HIS B 5 1.979 14.329 -8.267 1.00 0.00 N flip ATOM 0 H HIS B 5 3.229 11.085 -6.352 1.00 0.00 H new ATOM 0 HA HIS B 5 0.669 10.306 -5.707 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.743 10.386 -8.538 1.00 0.00 H new ATOM 0 HB3 HIS B 5 0.119 10.753 -7.992 1.00 0.00 H new ATOM 0 HD1 HIS B 5 1.844 12.707 -5.540 1.00 0.00 H new ATOM 0 HD2 HIS B 5 1.468 12.842 -9.712 1.00 0.00 H new ATOM 0 HE1 HIS B 5 2.364 15.137 -6.328 1.00 0.00 H new ATOM 398 N LEU B 6 0.598 7.819 -5.863 1.00 0.00 N ATOM 399 CA LEU B 6 0.427 6.383 -6.014 1.00 0.00 C ATOM 400 C LEU B 6 -1.042 5.991 -5.885 1.00 0.00 C ATOM 401 O LEU B 6 -1.607 6.012 -4.796 1.00 0.00 O ATOM 402 CB LEU B 6 1.270 5.663 -4.959 1.00 0.00 C ATOM 403 CG LEU B 6 2.601 5.098 -5.459 1.00 0.00 C ATOM 404 CD1 LEU B 6 2.366 3.839 -6.267 1.00 0.00 C ATOM 405 CD2 LEU B 6 3.350 6.129 -6.291 1.00 0.00 C ATOM 0 H LEU B 6 0.144 8.214 -5.039 1.00 0.00 H new ATOM 0 HA LEU B 6 0.761 6.088 -7.009 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.472 6.358 -4.144 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.681 4.846 -4.543 1.00 0.00 H new ATOM 0 HG LEU B 6 3.214 4.850 -4.592 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.321 3.447 -6.617 1.00 0.00 H new ATOM 0 HD12 LEU B 6 1.874 3.093 -5.643 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.733 4.069 -7.124 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.293 5.704 -6.635 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.744 6.412 -7.152 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.550 7.011 -5.683 1.00 0.00 H new ATOM 417 N CYS B 7 -1.662 5.653 -7.009 1.00 0.00 N ATOM 418 CA CYS B 7 -3.069 5.282 -7.012 1.00 0.00 C ATOM 419 C CYS B 7 -3.406 4.352 -8.175 1.00 0.00 C ATOM 420 O CYS B 7 -2.682 4.294 -9.169 1.00 0.00 O ATOM 421 CB CYS B 7 -3.914 6.549 -7.085 1.00 0.00 C ATOM 422 SG CYS B 7 -5.714 6.271 -7.147 1.00 0.00 S ATOM 0 H CYS B 7 -1.214 5.629 -7.925 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.288 4.739 -6.092 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.687 7.170 -6.218 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.618 7.115 -7.968 1.00 0.00 H new ATOM 438 N SER B 9 -3.800 1.638 -10.935 1.00 0.00 N ATOM 439 CA SER B 9 -2.761 0.826 -11.573 1.00 0.00 C ATOM 440 C SER B 9 -1.340 1.333 -11.283 1.00 0.00 C ATOM 441 O SER B 9 -0.371 0.799 -11.822 1.00 0.00 O ATOM 442 CB SER B 9 -2.990 0.794 -13.085 1.00 0.00 C ATOM 443 OG SER B 9 -2.779 2.072 -13.661 1.00 0.00 O ATOM 0 HA SER B 9 -2.838 -0.176 -11.150 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.316 0.070 -13.543 1.00 0.00 H new ATOM 0 HB3 SER B 9 -4.006 0.461 -13.295 1.00 0.00 H new ATOM 0 HG SER B 9 -3.114 2.764 -13.054 1.00 0.00 H new ATOM 449 N ASP B 10 -1.212 2.344 -10.427 1.00 0.00 N ATOM 450 CA ASP B 10 0.095 2.884 -10.072 1.00 0.00 C ATOM 451 C ASP B 10 0.621 2.175 -8.839 1.00 0.00 C ATOM 452 O ASP B 10 1.646 1.497 -8.884 1.00 0.00 O ATOM 453 CB ASP B 10 0.013 4.390 -9.825 1.00 0.00 C ATOM 454 CG ASP B 10 -0.762 5.115 -10.908 1.00 0.00 C ATOM 455 OD1 ASP B 10 -1.070 4.487 -11.943 1.00 0.00 O ATOM 456 OD2 ASP B 10 -1.064 6.313 -10.721 1.00 0.00 O ATOM 0 H ASP B 10 -1.998 2.805 -9.967 1.00 0.00 H new ATOM 0 HA ASP B 10 0.780 2.716 -10.903 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -0.461 4.571 -8.860 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.021 4.801 -9.767 1.00 0.00 H new ATOM 461 N LEU B 11 -0.124 2.302 -7.745 1.00 0.00 N ATOM 462 CA LEU B 11 0.230 1.637 -6.513 1.00 0.00 C ATOM 463 C LEU B 11 0.028 0.151 -6.716 1.00 0.00 C ATOM 464 O LEU B 11 0.702 -0.677 -6.108 1.00 0.00 O ATOM 465 CB LEU B 11 -0.609 2.188 -5.358 1.00 0.00 C ATOM 466 CG LEU B 11 -1.653 1.240 -4.774 1.00 0.00 C ATOM 467 CD1 LEU B 11 -1.780 1.439 -3.277 1.00 0.00 C ATOM 468 CD2 LEU B 11 -2.986 1.457 -5.458 1.00 0.00 C ATOM 0 H LEU B 11 -0.975 2.861 -7.695 1.00 0.00 H new ATOM 0 HA LEU B 11 1.272 1.818 -6.252 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.066 2.490 -4.557 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.118 3.088 -5.703 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.332 0.213 -4.950 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.529 0.754 -2.881 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.820 1.241 -2.801 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.083 2.466 -3.071 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -3.726 0.777 -5.036 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.310 2.486 -5.305 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.883 1.264 -6.526 1.00 0.00 H new ATOM 480 N VAL B 12 -0.888 -0.164 -7.625 1.00 0.00 N ATOM 481 CA VAL B 12 -1.176 -1.533 -7.977 1.00 0.00 C ATOM 482 C VAL B 12 0.084 -2.175 -8.528 1.00 0.00 C ATOM 483 O VAL B 12 0.473 -3.268 -8.120 1.00 0.00 O ATOM 484 CB VAL B 12 -2.309 -1.607 -9.013 1.00 0.00 C ATOM 485 CG1 VAL B 12 -2.456 -3.011 -9.541 1.00 0.00 C ATOM 486 CG2 VAL B 12 -3.620 -1.127 -8.413 1.00 0.00 C ATOM 0 H VAL B 12 -1.445 0.525 -8.131 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.505 -2.069 -7.087 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.051 -0.951 -9.844 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.263 -3.042 -10.273 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.525 -3.321 -10.015 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.687 -3.687 -8.718 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.408 -1.188 -9.164 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.881 -1.754 -7.561 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.512 -0.094 -8.083 1.00 0.00 H new ATOM 496 N GLU B 13 0.744 -1.456 -9.433 1.00 0.00 N ATOM 497 CA GLU B 13 1.994 -1.929 -10.008 1.00 0.00 C ATOM 498 C GLU B 13 2.922 -2.336 -8.873 1.00 0.00 C ATOM 499 O GLU B 13 3.267 -3.508 -8.737 1.00 0.00 O ATOM 500 CB GLU B 13 2.642 -0.841 -10.868 1.00 0.00 C ATOM 501 CG GLU B 13 3.029 -1.318 -12.257 1.00 0.00 C ATOM 502 CD GLU B 13 1.831 -1.468 -13.176 1.00 0.00 C ATOM 503 OE1 GLU B 13 1.153 -0.452 -13.435 1.00 0.00 O ATOM 504 OE2 GLU B 13 1.573 -2.600 -13.635 1.00 0.00 O ATOM 0 H GLU B 13 0.434 -0.549 -9.781 1.00 0.00 H new ATOM 0 HA GLU B 13 1.800 -2.785 -10.654 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.952 -0.002 -10.960 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.531 -0.468 -10.359 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.734 -0.612 -12.697 1.00 0.00 H new ATOM 0 HG3 GLU B 13 3.544 -2.275 -12.178 1.00 0.00 H new ATOM 511 N ALA B 14 3.280 -1.365 -8.026 1.00 0.00 N ATOM 512 CA ALA B 14 4.116 -1.633 -6.873 1.00 0.00 C ATOM 513 C ALA B 14 3.536 -2.804 -6.091 1.00 0.00 C ATOM 514 O ALA B 14 4.136 -3.865 -6.033 1.00 0.00 O ATOM 515 CB ALA B 14 4.222 -0.397 -5.995 1.00 0.00 C ATOM 0 H ALA B 14 2.999 -0.390 -8.126 1.00 0.00 H new ATOM 0 HA ALA B 14 5.121 -1.892 -7.207 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.853 -0.616 -5.134 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.660 0.420 -6.568 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.228 -0.108 -5.653 1.00 0.00 H new ATOM 521 N LEU B 15 2.346 -2.602 -5.521 1.00 0.00 N ATOM 522 CA LEU B 15 1.649 -3.636 -4.755 1.00 0.00 C ATOM 523 C LEU B 15 1.823 -5.024 -5.371 1.00 0.00 C ATOM 524 O LEU B 15 1.999 -6.009 -4.657 1.00 0.00 O ATOM 525 CB LEU B 15 0.165 -3.299 -4.724 1.00 0.00 C ATOM 526 CG LEU B 15 -0.568 -3.640 -3.433 1.00 0.00 C ATOM 527 CD1 LEU B 15 -0.107 -4.968 -2.873 1.00 0.00 C ATOM 528 CD2 LEU B 15 -0.380 -2.533 -2.419 1.00 0.00 C ATOM 0 H LEU B 15 1.840 -1.718 -5.578 1.00 0.00 H new ATOM 0 HA LEU B 15 2.075 -3.658 -3.752 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.051 -2.232 -4.913 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.324 -3.822 -5.546 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.631 -3.731 -3.658 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -0.649 -5.182 -1.952 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.301 -5.757 -3.600 1.00 0.00 H new ATOM 0 HD13 LEU B 15 0.962 -4.923 -2.663 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.908 -2.788 -1.500 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.682 -2.412 -2.205 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.778 -1.601 -2.820 1.00 0.00 H new ATOM 540 N TYR B 16 1.765 -5.100 -6.696 1.00 0.00 N ATOM 541 CA TYR B 16 1.912 -6.374 -7.391 1.00 0.00 C ATOM 542 C TYR B 16 3.330 -6.912 -7.251 1.00 0.00 C ATOM 543 O TYR B 16 3.536 -8.098 -6.996 1.00 0.00 O ATOM 544 CB TYR B 16 1.550 -6.216 -8.865 1.00 0.00 C ATOM 545 CG TYR B 16 0.118 -6.577 -9.151 1.00 0.00 C ATOM 546 CD1 TYR B 16 -0.389 -7.809 -8.766 1.00 0.00 C ATOM 547 CD2 TYR B 16 -0.728 -5.684 -9.787 1.00 0.00 C ATOM 548 CE1 TYR B 16 -1.706 -8.146 -9.012 1.00 0.00 C ATOM 549 CE2 TYR B 16 -2.049 -6.009 -10.035 1.00 0.00 C ATOM 550 CZ TYR B 16 -2.533 -7.242 -9.646 1.00 0.00 C ATOM 551 OH TYR B 16 -3.847 -7.570 -9.890 1.00 0.00 O ATOM 0 H TYR B 16 1.618 -4.298 -7.309 1.00 0.00 H new ATOM 0 HA TYR B 16 1.230 -7.091 -6.934 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.729 -5.185 -9.171 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.206 -6.845 -9.466 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.256 -8.516 -8.266 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.351 -4.720 -10.094 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -2.086 -9.111 -8.710 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.698 -5.302 -10.530 1.00 0.00 H new ATOM 0 HH TYR B 16 -4.292 -6.823 -10.342 1.00 0.00 H new ATOM 561 N LEU B 17 4.300 -6.026 -7.406 1.00 0.00 N ATOM 562 CA LEU B 17 5.704 -6.396 -7.283 1.00 0.00 C ATOM 563 C LEU B 17 6.176 -6.235 -5.837 1.00 0.00 C ATOM 564 O LEU B 17 7.255 -6.695 -5.464 1.00 0.00 O ATOM 565 CB LEU B 17 6.559 -5.554 -8.230 1.00 0.00 C ATOM 566 CG LEU B 17 6.232 -4.062 -8.251 1.00 0.00 C ATOM 567 CD1 LEU B 17 6.937 -3.335 -7.120 1.00 0.00 C ATOM 568 CD2 LEU B 17 6.602 -3.450 -9.594 1.00 0.00 C ATOM 0 H LEU B 17 4.142 -5.041 -7.618 1.00 0.00 H new ATOM 0 HA LEU B 17 5.814 -7.444 -7.561 1.00 0.00 H new ATOM 0 HB2 LEU B 17 7.606 -5.676 -7.953 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.448 -5.948 -9.240 1.00 0.00 H new ATOM 0 HG LEU B 17 5.157 -3.951 -8.107 1.00 0.00 H new ATOM 0 HD11 LEU B 17 6.687 -2.275 -7.158 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.616 -3.750 -6.165 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.015 -3.458 -7.225 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.361 -2.387 -9.588 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.670 -3.579 -9.771 1.00 0.00 H new ATOM 0 HD23 LEU B 17 6.041 -3.945 -10.386 1.00 0.00 H new ATOM 580 N VAL B 18 5.341 -5.585 -5.032 1.00 0.00 N ATOM 581 CA VAL B 18 5.617 -5.349 -3.629 1.00 0.00 C ATOM 582 C VAL B 18 5.060 -6.504 -2.801 1.00 0.00 C ATOM 583 O VAL B 18 5.779 -7.139 -2.031 1.00 0.00 O ATOM 584 CB VAL B 18 4.993 -3.998 -3.188 1.00 0.00 C ATOM 585 CG1 VAL B 18 4.154 -4.135 -1.931 1.00 0.00 C ATOM 586 CG2 VAL B 18 6.069 -2.940 -3.006 1.00 0.00 C ATOM 0 H VAL B 18 4.447 -5.206 -5.343 1.00 0.00 H new ATOM 0 HA VAL B 18 6.694 -5.294 -3.470 1.00 0.00 H new ATOM 0 HB VAL B 18 4.323 -3.680 -3.987 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.739 -3.163 -1.663 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.342 -4.839 -2.111 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.778 -4.501 -1.115 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.608 -2.002 -2.697 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.775 -3.267 -2.242 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.597 -2.792 -3.948 1.00 0.00 H new ATOM 596 N CYS B 19 3.770 -6.774 -2.986 1.00 0.00 N ATOM 597 CA CYS B 19 3.099 -7.861 -2.277 1.00 0.00 C ATOM 598 C CYS B 19 3.783 -9.194 -2.578 1.00 0.00 C ATOM 599 O CYS B 19 4.297 -9.857 -1.678 1.00 0.00 O ATOM 600 CB CYS B 19 1.622 -7.923 -2.683 1.00 0.00 C ATOM 601 SG CYS B 19 0.698 -9.339 -1.997 1.00 0.00 S ATOM 0 H CYS B 19 3.167 -6.253 -3.623 1.00 0.00 H new ATOM 0 HA CYS B 19 3.163 -7.670 -1.206 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.134 -7.001 -2.367 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.560 -7.959 -3.771 1.00 0.00 H new ATOM 606 N GLY B 20 3.784 -9.574 -3.852 1.00 0.00 N ATOM 607 CA GLY B 20 4.408 -10.821 -4.256 1.00 0.00 C ATOM 608 C GLY B 20 3.874 -11.326 -5.581 1.00 0.00 C ATOM 609 O GLY B 20 4.600 -11.374 -6.574 1.00 0.00 O ATOM 0 H GLY B 20 3.363 -9.040 -4.612 1.00 0.00 H new ATOM 0 HA2 GLY B 20 5.486 -10.678 -4.332 1.00 0.00 H new ATOM 0 HA3 GLY B 20 4.240 -11.575 -3.487 1.00 0.00 H new ATOM 613 N GLU B 21 2.596 -11.697 -5.592 1.00 0.00 N ATOM 614 CA GLU B 21 1.937 -12.203 -6.796 1.00 0.00 C ATOM 615 C GLU B 21 0.623 -12.887 -6.437 1.00 0.00 C ATOM 616 O GLU B 21 -0.330 -12.874 -7.217 1.00 0.00 O ATOM 617 CB GLU B 21 2.840 -13.189 -7.545 1.00 0.00 C ATOM 618 CG GLU B 21 3.521 -14.201 -6.638 1.00 0.00 C ATOM 619 CD GLU B 21 5.032 -14.083 -6.660 1.00 0.00 C ATOM 620 OE1 GLU B 21 5.652 -14.583 -7.622 1.00 0.00 O ATOM 621 OE2 GLU B 21 5.595 -13.489 -5.716 1.00 0.00 O ATOM 0 H GLU B 21 1.990 -11.656 -4.772 1.00 0.00 H new ATOM 0 HA GLU B 21 1.734 -11.352 -7.446 1.00 0.00 H new ATOM 0 HB2 GLU B 21 2.245 -13.721 -8.287 1.00 0.00 H new ATOM 0 HB3 GLU B 21 3.602 -12.630 -8.088 1.00 0.00 H new ATOM 0 HG2 GLU B 21 3.165 -14.065 -5.617 1.00 0.00 H new ATOM 0 HG3 GLU B 21 3.235 -15.207 -6.944 1.00 0.00 H new ATOM 628 N ARG B 22 0.582 -13.487 -5.251 1.00 0.00 N ATOM 629 CA ARG B 22 -0.611 -14.184 -4.780 1.00 0.00 C ATOM 630 C ARG B 22 -1.843 -13.286 -4.852 1.00 0.00 C ATOM 631 O ARG B 22 -2.968 -13.771 -4.973 1.00 0.00 O ATOM 632 CB ARG B 22 -0.404 -14.674 -3.345 1.00 0.00 C ATOM 633 CG ARG B 22 0.825 -15.554 -3.174 1.00 0.00 C ATOM 634 CD ARG B 22 1.471 -15.347 -1.814 1.00 0.00 C ATOM 635 NE ARG B 22 2.077 -16.575 -1.304 1.00 0.00 N ATOM 636 CZ ARG B 22 3.319 -16.967 -1.588 1.00 0.00 C ATOM 637 NH1 ARG B 22 4.090 -16.237 -2.385 1.00 0.00 N ATOM 638 NH2 ARG B 22 3.790 -18.095 -1.074 1.00 0.00 N ATOM 0 H ARG B 22 1.364 -13.505 -4.596 1.00 0.00 H new ATOM 0 HA ARG B 22 -0.778 -15.041 -5.433 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -0.318 -13.811 -2.684 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -1.286 -15.231 -3.029 1.00 0.00 H new ATOM 0 HG2 ARG B 22 0.544 -16.601 -3.289 1.00 0.00 H new ATOM 0 HG3 ARG B 22 1.547 -15.330 -3.959 1.00 0.00 H new ATOM 0 HD2 ARG B 22 2.232 -14.571 -1.889 1.00 0.00 H new ATOM 0 HD3 ARG B 22 0.722 -14.992 -1.107 1.00 0.00 H new ATOM 0 HE ARG B 22 1.515 -17.168 -0.693 1.00 0.00 H new ATOM 0 HH11 ARG B 22 3.733 -15.369 -2.785 1.00 0.00 H new ATOM 0 HH12 ARG B 22 5.039 -16.544 -2.597 1.00 0.00 H new ATOM 0 HH21 ARG B 22 3.202 -18.661 -0.462 1.00 0.00 H new ATOM 0 HH22 ARG B 22 4.740 -18.396 -1.290 1.00 0.00 H new ATOM 652 N GLY B 23 -1.626 -11.975 -4.778 1.00 0.00 N ATOM 653 CA GLY B 23 -2.734 -11.037 -4.838 1.00 0.00 C ATOM 654 C GLY B 23 -2.870 -10.215 -3.571 1.00 0.00 C ATOM 655 O GLY B 23 -2.586 -10.699 -2.475 1.00 0.00 O ATOM 0 H GLY B 23 -0.706 -11.547 -4.678 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -2.594 -10.368 -5.687 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -3.660 -11.585 -5.013 1.00 0.00 H new ATOM 659 N PHE B 24 -3.308 -8.968 -3.721 1.00 0.00 N ATOM 660 CA PHE B 24 -3.484 -8.076 -2.581 1.00 0.00 C ATOM 661 C PHE B 24 -4.965 -7.801 -2.332 1.00 0.00 C ATOM 662 O PHE B 24 -5.831 -8.474 -2.887 1.00 0.00 O ATOM 663 CB PHE B 24 -2.722 -6.764 -2.805 1.00 0.00 C ATOM 664 CG PHE B 24 -2.866 -6.203 -4.192 1.00 0.00 C ATOM 665 CD1 PHE B 24 -3.996 -5.487 -4.557 1.00 0.00 C ATOM 666 CD2 PHE B 24 -1.870 -6.399 -5.135 1.00 0.00 C ATOM 667 CE1 PHE B 24 -4.127 -4.982 -5.836 1.00 0.00 C ATOM 668 CE2 PHE B 24 -1.995 -5.894 -6.413 1.00 0.00 C ATOM 669 CZ PHE B 24 -3.126 -5.186 -6.765 1.00 0.00 C ATOM 0 H PHE B 24 -3.547 -8.553 -4.622 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.076 -8.566 -1.697 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -3.074 -6.024 -2.086 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.665 -6.930 -2.599 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -4.781 -5.323 -3.834 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -0.984 -6.955 -4.866 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -5.013 -4.427 -6.109 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -1.209 -6.053 -7.137 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.228 -4.792 -7.765 1.00 0.00 H new ATOM 679 N PHE B 25 -5.243 -6.807 -1.495 1.00 0.00 N ATOM 680 CA PHE B 25 -6.607 -6.429 -1.162 1.00 0.00 C ATOM 681 C PHE B 25 -6.624 -4.986 -0.686 1.00 0.00 C ATOM 682 O PHE B 25 -6.254 -4.685 0.450 1.00 0.00 O ATOM 683 CB PHE B 25 -7.177 -7.362 -0.084 1.00 0.00 C ATOM 684 CG PHE B 25 -8.387 -8.155 -0.515 1.00 0.00 C ATOM 685 CD1 PHE B 25 -8.616 -8.452 -1.853 1.00 0.00 C ATOM 686 CD2 PHE B 25 -9.297 -8.608 0.428 1.00 0.00 C ATOM 687 CE1 PHE B 25 -9.725 -9.181 -2.237 1.00 0.00 C ATOM 688 CE2 PHE B 25 -10.408 -9.337 0.048 1.00 0.00 C ATOM 689 CZ PHE B 25 -10.621 -9.624 -1.286 1.00 0.00 C ATOM 0 H PHE B 25 -4.530 -6.244 -1.031 1.00 0.00 H new ATOM 0 HA PHE B 25 -7.234 -6.521 -2.049 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.396 -8.056 0.227 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.441 -6.767 0.790 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.918 -8.109 -2.602 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.136 -8.388 1.473 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -9.890 -9.404 -3.281 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -11.109 -9.682 0.794 1.00 0.00 H new ATOM 0 HZ PHE B 25 -11.488 -10.195 -1.584 1.00 0.00 H new ATOM 699 N TYR B 26 -7.027 -4.096 -1.576 1.00 0.00 N ATOM 700 CA TYR B 26 -7.066 -2.671 -1.280 1.00 0.00 C ATOM 701 C TYR B 26 -8.287 -2.298 -0.454 1.00 0.00 C ATOM 702 O TYR B 26 -8.163 -1.885 0.699 1.00 0.00 O ATOM 703 CB TYR B 26 -7.068 -1.869 -2.582 1.00 0.00 C ATOM 704 CG TYR B 26 -5.732 -1.853 -3.280 1.00 0.00 C ATOM 705 CD1 TYR B 26 -4.574 -1.552 -2.580 1.00 0.00 C ATOM 706 CD2 TYR B 26 -5.623 -2.138 -4.637 1.00 0.00 C ATOM 707 CE1 TYR B 26 -3.350 -1.534 -3.204 1.00 0.00 C ATOM 708 CE2 TYR B 26 -4.399 -2.122 -5.265 1.00 0.00 C ATOM 709 CZ TYR B 26 -3.268 -1.819 -4.545 1.00 0.00 C ATOM 710 OH TYR B 26 -2.052 -1.813 -5.168 1.00 0.00 O ATOM 0 H TYR B 26 -7.335 -4.336 -2.518 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.178 -2.432 -0.695 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -7.816 -2.287 -3.256 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -7.369 -0.844 -2.368 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.635 -1.328 -1.525 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.511 -2.375 -5.205 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -2.458 -1.297 -2.643 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -4.327 -2.347 -6.319 1.00 0.00 H new ATOM 0 HH TYR B 26 -1.942 -2.642 -5.679 1.00 0.00 H new ATOM 720 N THR B 27 -9.464 -2.423 -1.049 1.00 0.00 N ATOM 721 CA THR B 27 -10.694 -2.073 -0.359 1.00 0.00 C ATOM 722 C THR B 27 -11.842 -2.977 -0.779 1.00 0.00 C ATOM 723 O THR B 27 -12.317 -3.786 0.014 1.00 0.00 O ATOM 724 CB THR B 27 -11.033 -0.614 -0.646 1.00 0.00 C ATOM 725 OG1 THR B 27 -11.152 -0.392 -2.041 1.00 0.00 O ATOM 726 CG2 THR B 27 -9.989 0.345 -0.114 1.00 0.00 C ATOM 0 H THR B 27 -9.592 -2.762 -2.002 1.00 0.00 H new ATOM 0 HA THR B 27 -10.545 -2.211 0.712 1.00 0.00 H new ATOM 0 HB THR B 27 -11.979 -0.424 -0.138 1.00 0.00 H new ATOM 0 HG1 THR B 27 -11.371 0.549 -2.205 1.00 0.00 H new ATOM 0 HG21 THR B 27 -10.283 1.368 -0.347 1.00 0.00 H new ATOM 0 HG22 THR B 27 -9.905 0.229 0.967 1.00 0.00 H new ATOM 0 HG23 THR B 27 -9.027 0.129 -0.578 1.00 0.00 H new ATOM 734 N LYS B 28 -12.278 -2.815 -2.028 1.00 0.00 N ATOM 735 CA LYS B 28 -13.381 -3.596 -2.609 1.00 0.00 C ATOM 736 C LYS B 28 -14.372 -4.098 -1.544 1.00 0.00 C ATOM 737 O LYS B 28 -15.388 -3.448 -1.298 1.00 0.00 O ATOM 738 CB LYS B 28 -12.836 -4.759 -3.447 1.00 0.00 C ATOM 739 CG LYS B 28 -12.661 -4.421 -4.919 1.00 0.00 C ATOM 740 CD LYS B 28 -12.798 -5.656 -5.798 1.00 0.00 C ATOM 741 CE LYS B 28 -11.457 -6.087 -6.372 1.00 0.00 C ATOM 742 NZ LYS B 28 -11.399 -7.555 -6.614 1.00 0.00 N ATOM 0 H LYS B 28 -11.876 -2.135 -2.673 1.00 0.00 H new ATOM 0 HA LYS B 28 -13.939 -2.926 -3.263 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -11.875 -5.071 -3.038 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -13.512 -5.609 -3.356 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -13.404 -3.680 -5.213 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -11.681 -3.969 -5.075 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -13.224 -6.473 -5.215 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -13.493 -5.449 -6.612 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -11.277 -5.558 -7.308 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -10.660 -5.801 -5.685 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -10.469 -7.806 -7.005 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -11.545 -8.061 -5.717 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -12.143 -7.825 -7.289 1.00 0.00 H new ATOM 756 N PRO B 29 -14.104 -5.250 -0.886 1.00 0.00 N ATOM 757 CA PRO B 29 -15.002 -5.778 0.146 1.00 0.00 C ATOM 758 C PRO B 29 -15.209 -4.783 1.282 1.00 0.00 C ATOM 759 O PRO B 29 -14.884 -3.604 1.152 1.00 0.00 O ATOM 760 CB PRO B 29 -14.284 -7.035 0.657 1.00 0.00 C ATOM 761 CG PRO B 29 -12.870 -6.881 0.215 1.00 0.00 C ATOM 762 CD PRO B 29 -12.925 -6.115 -1.072 1.00 0.00 C ATOM 0 HA PRO B 29 -15.997 -5.983 -0.249 1.00 0.00 H new ATOM 0 HB2 PRO B 29 -14.351 -7.114 1.742 1.00 0.00 H new ATOM 0 HB3 PRO B 29 -14.730 -7.939 0.243 1.00 0.00 H new ATOM 0 HG2 PRO B 29 -12.283 -6.348 0.962 1.00 0.00 H new ATOM 0 HG3 PRO B 29 -12.397 -7.853 0.072 1.00 0.00 H new ATOM 0 HD2 PRO B 29 -12.018 -5.533 -1.236 1.00 0.00 H new ATOM 0 HD3 PRO B 29 -13.039 -6.776 -1.931 1.00 0.00 H new