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 Single : A 5 GLN : amide:sc= -0.43 K(o=-0.43,f=-3.7!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -100:sc= -0.212! USER MOD Single : A 12 SER OG : rot 180:sc= -0.14 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -1.53! C(o=-1.5!,f=-4.1!) USER MOD Single : A 18 ASN : amide:sc= -0.227 K(o=-0.23,f=-2.3!) USER MOD Single : A 19 TYR OH : rot -42:sc= 1.11 USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -5.91! C(o=-5.9!,f=-6.3!) 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 -15:sc= -2.88! USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -4.222 4.537 -0.169 1.00 0.00 N ATOM 11 CA ILE A 2 -3.237 4.053 -1.183 1.00 0.00 C ATOM 12 C ILE A 2 -3.320 4.893 -2.463 1.00 0.00 C ATOM 13 O ILE A 2 -2.332 5.120 -3.130 1.00 0.00 O ATOM 14 CB ILE A 2 -3.608 2.582 -1.457 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.075 2.159 -2.826 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.129 2.401 -1.433 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.841 0.647 -2.840 1.00 0.00 C ATOM 0 HA ILE A 2 -2.212 4.142 -0.824 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.161 1.963 -0.679 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.786 2.435 -3.605 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.144 2.683 -3.043 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.374 1.357 -1.628 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.514 2.687 -0.454 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.582 3.030 -2.199 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.461 0.347 -3.816 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.114 0.384 -2.071 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.781 0.132 -2.642 1.00 0.00 H new ATOM 29 N VAL A 3 -4.482 5.354 -2.809 1.00 0.00 N ATOM 30 CA VAL A 3 -4.622 6.174 -4.045 1.00 0.00 C ATOM 31 C VAL A 3 -4.035 7.568 -3.821 1.00 0.00 C ATOM 32 O VAL A 3 -3.832 8.325 -4.748 1.00 0.00 O ATOM 33 CB VAL A 3 -6.132 6.268 -4.296 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.386 6.637 -5.757 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.794 4.920 -3.998 1.00 0.00 C ATOM 0 H VAL A 3 -5.347 5.200 -2.290 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.094 5.734 -4.891 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.553 7.033 -3.643 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.459 6.703 -5.934 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.922 7.599 -5.975 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.958 5.872 -6.405 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.866 4.994 -4.178 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.369 4.154 -4.647 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.619 4.651 -2.956 1.00 0.00 H new ATOM 45 N GLU A 4 -3.780 7.918 -2.591 1.00 0.00 N ATOM 46 CA GLU A 4 -3.228 9.271 -2.302 1.00 0.00 C ATOM 47 C GLU A 4 -1.743 9.216 -1.916 1.00 0.00 C ATOM 48 O GLU A 4 -1.089 10.235 -1.831 1.00 0.00 O ATOM 49 CB GLU A 4 -4.063 9.781 -1.127 1.00 0.00 C ATOM 50 CG GLU A 4 -3.417 11.040 -0.549 1.00 0.00 C ATOM 51 CD GLU A 4 -4.500 12.087 -0.279 1.00 0.00 C ATOM 52 OE1 GLU A 4 -5.654 11.702 -0.175 1.00 0.00 O ATOM 53 OE2 GLU A 4 -4.158 13.254 -0.181 1.00 0.00 O ATOM 0 H GLU A 4 -3.930 7.326 -1.774 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.282 9.918 -3.177 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.079 10.000 -1.457 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.136 9.012 -0.358 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -2.889 10.800 0.374 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.678 11.436 -1.246 1.00 0.00 H new ATOM 60 N GLN A 5 -1.201 8.057 -1.657 1.00 0.00 N ATOM 61 CA GLN A 5 0.237 8.013 -1.254 1.00 0.00 C ATOM 62 C GLN A 5 1.150 7.658 -2.442 1.00 0.00 C ATOM 63 O GLN A 5 2.217 8.222 -2.584 1.00 0.00 O ATOM 64 CB GLN A 5 0.322 6.967 -0.133 1.00 0.00 C ATOM 65 CG GLN A 5 1.256 7.482 0.963 1.00 0.00 C ATOM 66 CD GLN A 5 0.428 7.951 2.162 1.00 0.00 C ATOM 67 OE1 GLN A 5 -0.759 7.701 2.232 1.00 0.00 O ATOM 68 NE2 GLN A 5 1.011 8.626 3.115 1.00 0.00 N ATOM 0 H GLN A 5 -1.677 7.156 -1.705 1.00 0.00 H new ATOM 0 HA GLN A 5 0.584 8.987 -0.910 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -0.669 6.775 0.278 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.692 6.021 -0.529 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.944 6.694 1.269 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.862 8.304 0.582 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.007 8.835 3.056 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.470 8.944 3.919 1.00 0.00 H new ATOM 77 N CYS A 6 0.767 6.743 -3.301 1.00 0.00 N ATOM 78 CA CYS A 6 1.666 6.412 -4.451 1.00 0.00 C ATOM 79 C CYS A 6 1.290 7.219 -5.700 1.00 0.00 C ATOM 80 O CYS A 6 2.081 7.377 -6.584 1.00 0.00 O ATOM 81 CB CYS A 6 1.568 4.888 -4.698 1.00 0.00 C ATOM 82 SG CYS A 6 1.180 4.015 -3.168 1.00 0.00 S ATOM 0 H CYS A 6 -0.109 6.222 -3.258 1.00 0.00 H new ATOM 0 HA CYS A 6 2.696 6.682 -4.218 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.799 4.685 -5.443 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.510 4.519 -5.103 1.00 0.00 H new ATOM 87 N CYS A 7 0.124 7.769 -5.794 1.00 0.00 N ATOM 88 CA CYS A 7 -0.170 8.579 -7.018 1.00 0.00 C ATOM 89 C CYS A 7 0.205 10.029 -6.754 1.00 0.00 C ATOM 90 O CYS A 7 0.956 10.642 -7.487 1.00 0.00 O ATOM 91 CB CYS A 7 -1.670 8.480 -7.243 1.00 0.00 C ATOM 92 SG CYS A 7 -2.091 9.252 -8.832 1.00 0.00 S ATOM 0 H CYS A 7 -0.626 7.704 -5.106 1.00 0.00 H new ATOM 0 HA CYS A 7 0.388 8.223 -7.884 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.982 7.436 -7.239 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.204 8.975 -6.432 1.00 0.00 H new ATOM 97 N THR A 8 -0.318 10.575 -5.696 1.00 0.00 N ATOM 98 CA THR A 8 -0.014 11.989 -5.342 1.00 0.00 C ATOM 99 C THR A 8 1.293 12.070 -4.545 1.00 0.00 C ATOM 100 O THR A 8 1.507 12.990 -3.780 1.00 0.00 O ATOM 101 CB THR A 8 -1.192 12.423 -4.475 1.00 0.00 C ATOM 102 OG1 THR A 8 -2.375 12.448 -5.262 1.00 0.00 O ATOM 103 CG2 THR A 8 -0.926 13.817 -3.906 1.00 0.00 C ATOM 0 H THR A 8 -0.950 10.098 -5.053 1.00 0.00 H new ATOM 0 HA THR A 8 0.114 12.622 -6.220 1.00 0.00 H new ATOM 0 HB THR A 8 -1.316 11.717 -3.654 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.132 12.725 -4.705 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.769 14.124 -3.287 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.020 13.796 -3.300 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.799 14.526 -4.724 1.00 0.00 H new ATOM 111 N SER A 9 2.168 11.113 -4.715 1.00 0.00 N ATOM 112 CA SER A 9 3.459 11.129 -3.968 1.00 0.00 C ATOM 113 C SER A 9 4.147 9.769 -4.113 1.00 0.00 C ATOM 114 O SER A 9 3.781 8.966 -4.949 1.00 0.00 O ATOM 115 CB SER A 9 3.083 11.394 -2.506 1.00 0.00 C ATOM 116 OG SER A 9 4.135 10.951 -1.659 1.00 0.00 O ATOM 0 H SER A 9 2.042 10.318 -5.342 1.00 0.00 H new ATOM 0 HA SER A 9 4.149 11.886 -4.342 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.902 12.458 -2.353 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.158 10.874 -2.257 1.00 0.00 H new ATOM 0 HG SER A 9 3.906 10.075 -1.284 1.00 0.00 H new ATOM 122 N ILE A 10 5.139 9.502 -3.315 1.00 0.00 N ATOM 123 CA ILE A 10 5.839 8.193 -3.419 1.00 0.00 C ATOM 124 C ILE A 10 5.582 7.358 -2.167 1.00 0.00 C ATOM 125 O ILE A 10 5.921 7.749 -1.068 1.00 0.00 O ATOM 126 CB ILE A 10 7.320 8.546 -3.526 1.00 0.00 C ATOM 127 CG1 ILE A 10 7.566 9.349 -4.805 1.00 0.00 C ATOM 128 CG2 ILE A 10 8.150 7.264 -3.565 1.00 0.00 C ATOM 129 CD1 ILE A 10 8.116 10.727 -4.439 1.00 0.00 C ATOM 0 H ILE A 10 5.496 10.131 -2.596 1.00 0.00 H new ATOM 0 HA ILE A 10 5.494 7.607 -4.271 1.00 0.00 H new ATOM 0 HB ILE A 10 7.611 9.142 -2.661 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.271 8.823 -5.448 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.638 9.453 -5.367 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.207 7.517 -3.641 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.979 6.692 -2.653 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.857 6.667 -4.428 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.292 11.302 -5.348 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.395 11.252 -3.812 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.054 10.612 -3.895 1.00 0.00 H new ATOM 141 N CYS A 11 4.999 6.205 -2.324 1.00 0.00 N ATOM 142 CA CYS A 11 4.739 5.340 -1.129 1.00 0.00 C ATOM 143 C CYS A 11 5.675 4.129 -1.181 1.00 0.00 C ATOM 144 O CYS A 11 6.144 3.748 -2.235 1.00 0.00 O ATOM 145 CB CYS A 11 3.255 4.940 -1.212 1.00 0.00 C ATOM 146 SG CYS A 11 3.017 3.637 -2.440 1.00 0.00 S ATOM 0 H CYS A 11 4.691 5.821 -3.218 1.00 0.00 H new ATOM 0 HA CYS A 11 4.931 5.846 -0.183 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.910 4.596 -0.237 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.652 5.809 -1.475 1.00 0.00 H new ATOM 151 N SER A 12 5.988 3.541 -0.058 1.00 0.00 N ATOM 152 CA SER A 12 6.936 2.386 -0.076 1.00 0.00 C ATOM 153 C SER A 12 6.236 1.043 -0.135 1.00 0.00 C ATOM 154 O SER A 12 5.026 0.937 -0.161 1.00 0.00 O ATOM 155 CB SER A 12 7.738 2.480 1.212 1.00 0.00 C ATOM 156 OG SER A 12 7.077 3.349 2.122 1.00 0.00 O ATOM 0 H SER A 12 5.634 3.805 0.862 1.00 0.00 H new ATOM 0 HA SER A 12 7.556 2.442 -0.971 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.851 1.491 1.655 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.741 2.852 1.002 1.00 0.00 H new ATOM 0 HG SER A 12 7.594 3.408 2.953 1.00 0.00 H new ATOM 162 N LEU A 13 7.027 0.011 -0.148 1.00 0.00 N ATOM 163 CA LEU A 13 6.469 -1.369 -0.206 1.00 0.00 C ATOM 164 C LEU A 13 5.822 -1.725 1.133 1.00 0.00 C ATOM 165 O LEU A 13 4.879 -2.487 1.195 1.00 0.00 O ATOM 166 CB LEU A 13 7.671 -2.274 -0.543 1.00 0.00 C ATOM 167 CG LEU A 13 8.243 -2.935 0.717 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.242 -4.020 0.310 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.955 -1.885 1.573 1.00 0.00 C ATOM 0 H LEU A 13 8.045 0.063 -0.121 1.00 0.00 H new ATOM 0 HA LEU A 13 5.684 -1.483 -0.953 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.362 -3.043 -1.251 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.447 -1.684 -1.031 1.00 0.00 H new ATOM 0 HG LEU A 13 7.431 -3.379 1.293 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.651 -4.492 1.204 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.737 -4.770 -0.298 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.052 -3.572 -0.266 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.360 -2.358 2.467 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.767 -1.438 1.000 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.246 -1.110 1.863 1.00 0.00 H new ATOM 181 N TYR A 14 6.302 -1.151 2.197 1.00 0.00 N ATOM 182 CA TYR A 14 5.694 -1.427 3.522 1.00 0.00 C ATOM 183 C TYR A 14 4.471 -0.534 3.674 1.00 0.00 C ATOM 184 O TYR A 14 3.504 -0.881 4.321 1.00 0.00 O ATOM 185 CB TYR A 14 6.753 -1.069 4.563 1.00 0.00 C ATOM 186 CG TYR A 14 6.170 -1.275 5.940 1.00 0.00 C ATOM 187 CD1 TYR A 14 6.204 -2.545 6.532 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.589 -0.198 6.623 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.658 -2.737 7.807 1.00 0.00 C ATOM 190 CE2 TYR A 14 5.044 -0.391 7.899 1.00 0.00 C ATOM 191 CZ TYR A 14 5.079 -1.661 8.491 1.00 0.00 C ATOM 192 OH TYR A 14 4.543 -1.853 9.749 1.00 0.00 O ATOM 0 H TYR A 14 7.089 -0.503 2.205 1.00 0.00 H new ATOM 0 HA TYR A 14 5.385 -2.466 3.637 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.638 -1.692 4.431 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.070 -0.034 4.438 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.651 -3.375 6.005 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.561 0.780 6.166 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.683 -3.716 8.263 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.597 0.439 8.426 1.00 0.00 H new ATOM 0 HH TYR A 14 4.183 -1.005 10.084 1.00 0.00 H new ATOM 202 N GLN A 15 4.501 0.612 3.043 1.00 0.00 N ATOM 203 CA GLN A 15 3.331 1.520 3.109 1.00 0.00 C ATOM 204 C GLN A 15 2.192 0.848 2.353 1.00 0.00 C ATOM 205 O GLN A 15 1.045 0.882 2.755 1.00 0.00 O ATOM 206 CB GLN A 15 3.790 2.807 2.417 1.00 0.00 C ATOM 207 CG GLN A 15 3.790 3.952 3.430 1.00 0.00 C ATOM 208 CD GLN A 15 2.363 4.473 3.615 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.833 5.149 2.755 1.00 0.00 O ATOM 210 NE2 GLN A 15 1.717 4.186 4.711 1.00 0.00 N ATOM 0 H GLN A 15 5.286 0.952 2.488 1.00 0.00 H new ATOM 0 HA GLN A 15 2.984 1.737 4.119 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.789 2.674 2.001 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.127 3.042 1.585 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.189 3.607 4.384 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.440 4.756 3.085 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.163 3.619 5.432 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.766 4.529 4.847 1.00 0.00 H new ATOM 219 N LEU A 16 2.529 0.191 1.277 1.00 0.00 N ATOM 220 CA LEU A 16 1.511 -0.547 0.489 1.00 0.00 C ATOM 221 C LEU A 16 1.116 -1.797 1.278 1.00 0.00 C ATOM 222 O LEU A 16 0.066 -2.377 1.082 1.00 0.00 O ATOM 223 CB LEU A 16 2.238 -0.919 -0.806 1.00 0.00 C ATOM 224 CG LEU A 16 1.238 -1.093 -1.950 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.479 0.213 -2.185 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.002 -1.455 -3.223 1.00 0.00 C ATOM 0 H LEU A 16 3.479 0.136 0.909 1.00 0.00 H new ATOM 0 HA LEU A 16 0.602 0.020 0.287 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.960 -0.143 -1.061 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.800 -1.842 -0.663 1.00 0.00 H new ATOM 0 HG LEU A 16 0.530 -1.881 -1.693 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.231 0.079 -3.001 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.059 0.489 -1.278 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.185 1.003 -2.443 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.299 -1.582 -4.046 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.704 -0.657 -3.465 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.549 -2.385 -3.067 1.00 0.00 H new ATOM 238 N GLU A 17 1.963 -2.200 2.185 1.00 0.00 N ATOM 239 CA GLU A 17 1.670 -3.399 3.019 1.00 0.00 C ATOM 240 C GLU A 17 0.355 -3.209 3.761 1.00 0.00 C ATOM 241 O GLU A 17 -0.378 -4.148 4.009 1.00 0.00 O ATOM 242 CB GLU A 17 2.815 -3.448 4.018 1.00 0.00 C ATOM 243 CG GLU A 17 3.101 -4.896 4.407 1.00 0.00 C ATOM 244 CD GLU A 17 1.802 -5.581 4.838 1.00 0.00 C ATOM 245 OE1 GLU A 17 1.157 -5.073 5.739 1.00 0.00 O ATOM 246 OE2 GLU A 17 1.475 -6.603 4.259 1.00 0.00 O ATOM 0 H GLU A 17 2.854 -1.745 2.385 1.00 0.00 H new ATOM 0 HA GLU A 17 1.583 -4.309 2.426 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.707 -2.995 3.585 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.561 -2.867 4.905 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.542 -5.429 3.564 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.827 -4.928 5.219 1.00 0.00 H new ATOM 253 N ASN A 18 0.054 -1.996 4.123 1.00 0.00 N ATOM 254 CA ASN A 18 -1.213 -1.716 4.867 1.00 0.00 C ATOM 255 C ASN A 18 -2.454 -1.910 3.980 1.00 0.00 C ATOM 256 O ASN A 18 -3.457 -1.250 4.165 1.00 0.00 O ATOM 257 CB ASN A 18 -1.095 -0.253 5.290 1.00 0.00 C ATOM 258 CG ASN A 18 -0.946 -0.167 6.810 1.00 0.00 C ATOM 259 OD1 ASN A 18 -1.355 -1.060 7.524 1.00 0.00 O ATOM 260 ND2 ASN A 18 -0.371 0.879 7.337 1.00 0.00 N ATOM 0 H ASN A 18 0.633 -1.177 3.936 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.337 -2.397 5.709 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.235 0.208 4.804 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.977 0.301 4.969 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.265 0.947 8.349 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.028 1.629 6.737 1.00 0.00 H new ATOM 267 N TYR A 19 -2.410 -2.803 3.027 1.00 0.00 N ATOM 268 CA TYR A 19 -3.602 -3.012 2.161 1.00 0.00 C ATOM 269 C TYR A 19 -3.870 -4.510 1.964 1.00 0.00 C ATOM 270 O TYR A 19 -4.985 -4.915 1.706 1.00 0.00 O ATOM 271 CB TYR A 19 -3.254 -2.322 0.841 1.00 0.00 C ATOM 272 CG TYR A 19 -3.204 -0.831 1.078 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.377 -0.136 1.400 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.985 -0.146 0.994 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.331 1.244 1.636 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.938 1.233 1.232 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.112 1.930 1.555 1.00 0.00 C ATOM 278 OH TYR A 19 -3.067 3.290 1.789 1.00 0.00 O ATOM 0 H TYR A 19 -1.605 -3.392 2.813 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.513 -2.602 2.598 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.294 -2.679 0.469 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.999 -2.560 0.081 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.317 -0.664 1.466 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.081 -0.682 0.746 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -5.236 1.780 1.881 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.998 1.760 1.167 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.830 3.723 1.352 1.00 0.00 H new ATOM 288 N CYS A 20 -2.865 -5.340 2.094 1.00 0.00 N ATOM 289 CA CYS A 20 -3.088 -6.801 1.926 1.00 0.00 C ATOM 290 C CYS A 20 -3.250 -7.465 3.297 1.00 0.00 C ATOM 291 O CYS A 20 -3.188 -6.815 4.322 1.00 0.00 O ATOM 292 CB CYS A 20 -1.826 -7.308 1.237 1.00 0.00 C ATOM 293 SG CYS A 20 -0.395 -6.986 2.297 1.00 0.00 S ATOM 0 H CYS A 20 -1.906 -5.067 2.308 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.988 -7.024 1.352 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.911 -8.376 1.036 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.699 -6.812 0.275 1.00 0.00 H new ATOM 352 N ASN B 3 11.199 3.255 -5.510 1.00 0.00 N ATOM 353 CA ASN B 3 10.539 4.327 -4.707 1.00 0.00 C ATOM 354 C ASN B 3 9.986 5.409 -5.636 1.00 0.00 C ATOM 355 O ASN B 3 10.713 6.246 -6.133 1.00 0.00 O ATOM 356 CB ASN B 3 11.644 4.898 -3.820 1.00 0.00 C ATOM 357 CG ASN B 3 12.166 3.801 -2.889 1.00 0.00 C ATOM 358 OD1 ASN B 3 11.410 3.221 -2.133 1.00 0.00 O ATOM 359 ND2 ASN B 3 13.432 3.490 -2.910 1.00 0.00 N ATOM 0 HA ASN B 3 9.702 3.949 -4.119 1.00 0.00 H new ATOM 0 HB2 ASN B 3 12.456 5.285 -4.435 1.00 0.00 H new ATOM 0 HB3 ASN B 3 11.261 5.734 -3.236 1.00 0.00 H new ATOM 0 HD21 ASN B 3 13.788 2.760 -2.293 1.00 0.00 H new ATOM 0 HD22 ASN B 3 14.066 3.976 -3.544 1.00 0.00 H new ATOM 366 N GLN B 4 8.705 5.393 -5.888 1.00 0.00 N ATOM 367 CA GLN B 4 8.116 6.411 -6.798 1.00 0.00 C ATOM 368 C GLN B 4 6.597 6.508 -6.566 1.00 0.00 C ATOM 369 O GLN B 4 6.074 6.020 -5.571 1.00 0.00 O ATOM 370 CB GLN B 4 8.446 5.870 -8.197 1.00 0.00 C ATOM 371 CG GLN B 4 8.271 6.972 -9.246 1.00 0.00 C ATOM 372 CD GLN B 4 9.368 6.848 -10.303 1.00 0.00 C ATOM 373 OE1 GLN B 4 10.055 7.805 -10.596 1.00 0.00 O ATOM 374 NE2 GLN B 4 9.564 5.700 -10.892 1.00 0.00 N ATOM 0 H GLN B 4 8.043 4.719 -5.503 1.00 0.00 H new ATOM 0 HA GLN B 4 8.504 7.418 -6.645 1.00 0.00 H new ATOM 0 HB2 GLN B 4 9.470 5.497 -8.218 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.795 5.028 -8.432 1.00 0.00 H new ATOM 0 HG2 GLN B 4 7.290 6.891 -9.714 1.00 0.00 H new ATOM 0 HG3 GLN B 4 8.318 7.952 -8.771 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.987 4.896 -10.646 1.00 0.00 H new ATOM 0 HE22 GLN B 4 10.294 5.607 -11.598 1.00 0.00 H new ATOM 383 N HIS B 5 5.878 7.126 -7.474 1.00 0.00 N ATOM 384 CA HIS B 5 4.404 7.231 -7.307 1.00 0.00 C ATOM 385 C HIS B 5 3.741 6.096 -8.105 1.00 0.00 C ATOM 386 O HIS B 5 4.075 5.850 -9.246 1.00 0.00 O ATOM 387 CB HIS B 5 3.981 8.612 -7.853 1.00 0.00 C ATOM 388 CG HIS B 5 5.095 9.622 -7.701 1.00 0.00 C ATOM 389 ND1 HIS B 5 5.024 10.659 -6.783 1.00 0.00 N ATOM 390 CD2 HIS B 5 6.298 9.779 -8.347 1.00 0.00 C ATOM 391 CE1 HIS B 5 6.148 11.384 -6.901 1.00 0.00 C ATOM 392 NE2 HIS B 5 6.960 10.892 -7.839 1.00 0.00 N ATOM 0 H HIS B 5 6.252 7.559 -8.318 1.00 0.00 H new ATOM 0 HA HIS B 5 4.101 7.140 -6.264 1.00 0.00 H new ATOM 0 HB2 HIS B 5 3.708 8.523 -8.904 1.00 0.00 H new ATOM 0 HB3 HIS B 5 3.095 8.961 -7.322 1.00 0.00 H new ATOM 0 HD2 HIS B 5 6.672 9.136 -9.130 1.00 0.00 H new ATOM 0 HE1 HIS B 5 6.368 12.260 -6.308 1.00 0.00 H new ATOM 0 HE2 HIS B 5 7.870 11.254 -8.122 1.00 0.00 H new ATOM 400 N LEU B 6 2.843 5.369 -7.493 1.00 0.00 N ATOM 401 CA LEU B 6 2.210 4.214 -8.196 1.00 0.00 C ATOM 402 C LEU B 6 0.717 4.380 -8.490 1.00 0.00 C ATOM 403 O LEU B 6 0.005 3.402 -8.509 1.00 0.00 O ATOM 404 CB LEU B 6 2.371 3.048 -7.225 1.00 0.00 C ATOM 405 CG LEU B 6 3.840 2.817 -6.902 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.965 2.221 -5.498 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.415 1.837 -7.911 1.00 0.00 C ATOM 0 H LEU B 6 2.521 5.525 -6.538 1.00 0.00 H new ATOM 0 HA LEU B 6 2.684 4.089 -9.169 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.820 3.253 -6.307 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.942 2.145 -7.659 1.00 0.00 H new ATOM 0 HG LEU B 6 4.381 3.762 -6.946 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.017 2.055 -5.266 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.537 2.911 -4.771 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.430 1.272 -5.457 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.468 1.663 -7.690 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.872 0.894 -7.853 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.318 2.250 -8.915 1.00 0.00 H new ATOM 419 N CYS B 7 0.236 5.563 -8.729 1.00 0.00 N ATOM 420 CA CYS B 7 -1.229 5.742 -9.021 1.00 0.00 C ATOM 421 C CYS B 7 -1.936 4.416 -9.355 1.00 0.00 C ATOM 422 O CYS B 7 -1.539 3.685 -10.239 1.00 0.00 O ATOM 423 CB CYS B 7 -1.303 6.713 -10.192 1.00 0.00 C ATOM 424 SG CYS B 7 -2.765 7.744 -9.990 1.00 0.00 S ATOM 0 H CYS B 7 0.786 6.422 -8.737 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.747 6.123 -8.141 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.406 7.331 -10.228 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -1.352 6.167 -11.134 1.00 0.00 H new ATOM 429 N GLY B 8 -2.966 4.126 -8.600 1.00 0.00 N ATOM 430 CA GLY B 8 -3.772 2.869 -8.747 1.00 0.00 C ATOM 431 C GLY B 8 -3.214 1.881 -9.790 1.00 0.00 C ATOM 432 O GLY B 8 -2.771 0.808 -9.432 1.00 0.00 O ATOM 0 H GLY B 8 -3.297 4.737 -7.853 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.824 2.369 -7.780 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.792 3.135 -9.024 1.00 0.00 H new ATOM 436 N SER B 9 -3.247 2.185 -11.069 1.00 0.00 N ATOM 437 CA SER B 9 -2.736 1.193 -12.053 1.00 0.00 C ATOM 438 C SER B 9 -1.325 0.750 -11.681 1.00 0.00 C ATOM 439 O SER B 9 -0.965 -0.416 -11.794 1.00 0.00 O ATOM 440 CB SER B 9 -2.737 1.919 -13.398 1.00 0.00 C ATOM 441 OG SER B 9 -3.819 1.440 -14.188 1.00 0.00 O ATOM 0 H SER B 9 -3.599 3.059 -11.461 1.00 0.00 H new ATOM 0 HA SER B 9 -3.350 0.293 -12.080 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.831 2.994 -13.244 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.792 1.753 -13.915 1.00 0.00 H new ATOM 0 HG SER B 9 -3.825 1.904 -15.051 1.00 0.00 H new ATOM 447 N HIS B 10 -0.529 1.652 -11.198 1.00 0.00 N ATOM 448 CA HIS B 10 0.843 1.259 -10.807 1.00 0.00 C ATOM 449 C HIS B 10 0.739 0.570 -9.464 1.00 0.00 C ATOM 450 O HIS B 10 1.414 -0.400 -9.182 1.00 0.00 O ATOM 451 CB HIS B 10 1.632 2.563 -10.723 1.00 0.00 C ATOM 452 CG HIS B 10 2.329 2.819 -12.031 1.00 0.00 C ATOM 453 ND1 HIS B 10 3.620 3.321 -12.094 1.00 0.00 N ATOM 454 CD2 HIS B 10 1.928 2.655 -13.333 1.00 0.00 C ATOM 455 CE1 HIS B 10 3.946 3.440 -13.394 1.00 0.00 C ATOM 456 NE2 HIS B 10 2.950 3.048 -14.192 1.00 0.00 N ATOM 0 H HIS B 10 -0.765 2.634 -11.058 1.00 0.00 H new ATOM 0 HA HIS B 10 1.334 0.578 -11.502 1.00 0.00 H new ATOM 0 HB2 HIS B 10 0.962 3.390 -10.489 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.362 2.506 -9.916 1.00 0.00 H new ATOM 0 HD2 HIS B 10 0.965 2.278 -13.644 1.00 0.00 H new ATOM 0 HE1 HIS B 10 4.897 3.808 -13.749 1.00 0.00 H new ATOM 0 HE2 HIS B 10 2.940 3.039 -15.212 1.00 0.00 H new ATOM 464 N LEU B 11 -0.139 1.060 -8.644 1.00 0.00 N ATOM 465 CA LEU B 11 -0.341 0.437 -7.319 1.00 0.00 C ATOM 466 C LEU B 11 -0.876 -0.969 -7.484 1.00 0.00 C ATOM 467 O LEU B 11 -0.333 -1.908 -6.945 1.00 0.00 O ATOM 468 CB LEU B 11 -1.400 1.272 -6.624 1.00 0.00 C ATOM 469 CG LEU B 11 -0.716 2.383 -5.850 1.00 0.00 C ATOM 470 CD1 LEU B 11 -1.766 3.321 -5.260 1.00 0.00 C ATOM 471 CD2 LEU B 11 0.096 1.739 -4.731 1.00 0.00 C ATOM 0 H LEU B 11 -0.728 1.870 -8.837 1.00 0.00 H new ATOM 0 HA LEU B 11 0.594 0.393 -6.760 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.090 1.691 -7.356 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.989 0.650 -5.950 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.065 2.963 -6.505 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.271 4.118 -4.705 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.360 3.754 -6.065 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.418 2.762 -4.589 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.601 2.515 -4.155 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.569 1.176 -4.076 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.837 1.065 -5.161 1.00 0.00 H new ATOM 483 N VAL B 12 -1.951 -1.136 -8.213 1.00 0.00 N ATOM 484 CA VAL B 12 -2.489 -2.491 -8.355 1.00 0.00 C ATOM 485 C VAL B 12 -1.350 -3.432 -8.736 1.00 0.00 C ATOM 486 O VAL B 12 -1.356 -4.594 -8.392 1.00 0.00 O ATOM 487 CB VAL B 12 -3.565 -2.386 -9.436 1.00 0.00 C ATOM 488 CG1 VAL B 12 -3.583 -3.640 -10.309 1.00 0.00 C ATOM 489 CG2 VAL B 12 -4.931 -2.218 -8.769 1.00 0.00 C ATOM 0 H VAL B 12 -2.460 -0.399 -8.701 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.925 -2.892 -7.440 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.343 -1.526 -10.067 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.356 -3.542 -11.071 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.613 -3.762 -10.791 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.793 -4.512 -9.689 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.703 -2.142 -9.535 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.134 -3.080 -8.133 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.931 -1.312 -8.163 1.00 0.00 H new ATOM 499 N GLU B 13 -0.357 -2.935 -9.427 1.00 0.00 N ATOM 500 CA GLU B 13 0.785 -3.821 -9.793 1.00 0.00 C ATOM 501 C GLU B 13 1.878 -3.763 -8.719 1.00 0.00 C ATOM 502 O GLU B 13 2.736 -4.627 -8.650 1.00 0.00 O ATOM 503 CB GLU B 13 1.311 -3.281 -11.122 1.00 0.00 C ATOM 504 CG GLU B 13 2.395 -4.220 -11.658 1.00 0.00 C ATOM 505 CD GLU B 13 3.599 -3.397 -12.125 1.00 0.00 C ATOM 506 OE1 GLU B 13 4.383 -3.001 -11.279 1.00 0.00 O ATOM 507 OE2 GLU B 13 3.716 -3.181 -13.320 1.00 0.00 O ATOM 0 H GLU B 13 -0.288 -1.970 -9.749 1.00 0.00 H new ATOM 0 HA GLU B 13 0.477 -4.863 -9.873 1.00 0.00 H new ATOM 0 HB2 GLU B 13 0.497 -3.199 -11.842 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.717 -2.279 -10.985 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.700 -4.921 -10.881 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.002 -4.811 -12.485 1.00 0.00 H new ATOM 514 N ALA B 14 1.844 -2.781 -7.858 1.00 0.00 N ATOM 515 CA ALA B 14 2.880 -2.707 -6.792 1.00 0.00 C ATOM 516 C ALA B 14 2.284 -3.252 -5.515 1.00 0.00 C ATOM 517 O ALA B 14 2.976 -3.636 -4.598 1.00 0.00 O ATOM 518 CB ALA B 14 3.212 -1.220 -6.636 1.00 0.00 C ATOM 0 H ALA B 14 1.150 -2.034 -7.847 1.00 0.00 H new ATOM 0 HA ALA B 14 3.776 -3.281 -7.029 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.971 -1.096 -5.864 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.589 -0.830 -7.582 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.312 -0.674 -6.352 1.00 0.00 H new ATOM 524 N LEU B 15 0.991 -3.289 -5.460 1.00 0.00 N ATOM 525 CA LEU B 15 0.312 -3.805 -4.263 1.00 0.00 C ATOM 526 C LEU B 15 0.101 -5.307 -4.438 1.00 0.00 C ATOM 527 O LEU B 15 -0.012 -6.045 -3.479 1.00 0.00 O ATOM 528 CB LEU B 15 -0.977 -3.000 -4.252 1.00 0.00 C ATOM 529 CG LEU B 15 -2.154 -3.822 -3.726 1.00 0.00 C ATOM 530 CD1 LEU B 15 -1.782 -4.471 -2.396 1.00 0.00 C ATOM 531 CD2 LEU B 15 -3.356 -2.902 -3.514 1.00 0.00 C ATOM 0 H LEU B 15 0.370 -2.978 -6.207 1.00 0.00 H new ATOM 0 HA LEU B 15 0.848 -3.700 -3.320 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.847 -2.113 -3.632 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.198 -2.653 -5.261 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.401 -4.598 -4.450 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.625 -5.055 -2.028 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.922 -5.126 -2.538 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.532 -3.697 -1.671 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -4.198 -3.484 -3.139 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.099 -2.128 -2.791 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -3.630 -2.437 -4.461 1.00 0.00 H new ATOM 543 N TYR B 16 0.112 -5.774 -5.660 1.00 0.00 N ATOM 544 CA TYR B 16 -0.018 -7.235 -5.887 1.00 0.00 C ATOM 545 C TYR B 16 1.371 -7.842 -5.760 1.00 0.00 C ATOM 546 O TYR B 16 1.557 -8.918 -5.226 1.00 0.00 O ATOM 547 CB TYR B 16 -0.540 -7.397 -7.331 1.00 0.00 C ATOM 548 CG TYR B 16 0.446 -8.201 -8.175 1.00 0.00 C ATOM 549 CD1 TYR B 16 0.674 -9.556 -7.883 1.00 0.00 C ATOM 550 CD2 TYR B 16 1.133 -7.593 -9.238 1.00 0.00 C ATOM 551 CE1 TYR B 16 1.582 -10.297 -8.652 1.00 0.00 C ATOM 552 CE2 TYR B 16 2.040 -8.337 -10.005 1.00 0.00 C ATOM 553 CZ TYR B 16 2.263 -9.688 -9.713 1.00 0.00 C ATOM 554 OH TYR B 16 3.157 -10.420 -10.467 1.00 0.00 O ATOM 0 H TYR B 16 0.205 -5.207 -6.503 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.689 -7.722 -5.179 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -1.508 -7.897 -7.319 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -0.694 -6.416 -7.779 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.149 -10.027 -7.065 1.00 0.00 H new ATOM 0 HD2 TYR B 16 0.962 -6.551 -9.465 1.00 0.00 H new ATOM 0 HE1 TYR B 16 1.756 -11.339 -8.426 1.00 0.00 H new ATOM 0 HE2 TYR B 16 2.567 -7.868 -10.822 1.00 0.00 H new ATOM 0 HH TYR B 16 3.542 -9.848 -11.164 1.00 0.00 H new ATOM 564 N LEU B 17 2.346 -7.161 -6.296 1.00 0.00 N ATOM 565 CA LEU B 17 3.715 -7.709 -6.254 1.00 0.00 C ATOM 566 C LEU B 17 4.194 -7.676 -4.828 1.00 0.00 C ATOM 567 O LEU B 17 5.040 -8.444 -4.417 1.00 0.00 O ATOM 568 CB LEU B 17 4.584 -6.724 -7.025 1.00 0.00 C ATOM 569 CG LEU B 17 5.437 -7.436 -8.092 1.00 0.00 C ATOM 570 CD1 LEU B 17 5.770 -8.869 -7.663 1.00 0.00 C ATOM 571 CD2 LEU B 17 4.659 -7.475 -9.409 1.00 0.00 C ATOM 0 H LEU B 17 2.248 -6.256 -6.756 1.00 0.00 H new ATOM 0 HA LEU B 17 3.753 -8.721 -6.656 1.00 0.00 H new ATOM 0 HB2 LEU B 17 3.951 -5.976 -7.503 1.00 0.00 H new ATOM 0 HB3 LEU B 17 5.236 -6.193 -6.332 1.00 0.00 H new ATOM 0 HG LEU B 17 6.370 -6.886 -8.216 1.00 0.00 H new ATOM 0 HD11 LEU B 17 6.373 -9.349 -8.434 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.328 -8.848 -6.727 1.00 0.00 H new ATOM 0 HD13 LEU B 17 4.846 -9.431 -7.523 1.00 0.00 H new ATOM 0 HD21 LEU B 17 5.256 -7.978 -10.170 1.00 0.00 H new ATOM 0 HD22 LEU B 17 3.725 -8.018 -9.264 1.00 0.00 H new ATOM 0 HD23 LEU B 17 4.441 -6.457 -9.733 1.00 0.00 H new ATOM 583 N VAL B 18 3.704 -6.729 -4.081 1.00 0.00 N ATOM 584 CA VAL B 18 4.194 -6.601 -2.709 1.00 0.00 C ATOM 585 C VAL B 18 3.405 -7.502 -1.753 1.00 0.00 C ATOM 586 O VAL B 18 3.854 -7.825 -0.671 1.00 0.00 O ATOM 587 CB VAL B 18 4.015 -5.124 -2.347 1.00 0.00 C ATOM 588 CG1 VAL B 18 2.582 -4.871 -1.868 1.00 0.00 C ATOM 589 CG2 VAL B 18 4.997 -4.754 -1.233 1.00 0.00 C ATOM 0 H VAL B 18 2.996 -6.053 -4.367 1.00 0.00 H new ATOM 0 HA VAL B 18 5.235 -6.912 -2.625 1.00 0.00 H new ATOM 0 HB VAL B 18 4.209 -4.513 -3.228 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.464 -3.818 -1.613 1.00 0.00 H new ATOM 0 HG12 VAL B 18 1.882 -5.133 -2.661 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.379 -5.482 -0.989 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.873 -3.703 -0.973 1.00 0.00 H new ATOM 0 HG22 VAL B 18 4.801 -5.371 -0.356 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.017 -4.924 -1.576 1.00 0.00 H new ATOM 599 N CYS B 19 2.222 -7.890 -2.141 1.00 0.00 N ATOM 600 CA CYS B 19 1.382 -8.748 -1.258 1.00 0.00 C ATOM 601 C CYS B 19 0.496 -9.666 -2.110 1.00 0.00 C ATOM 602 O CYS B 19 -0.713 -9.642 -1.993 1.00 0.00 O ATOM 603 CB CYS B 19 0.513 -7.760 -0.485 1.00 0.00 C ATOM 604 SG CYS B 19 1.197 -7.514 1.172 1.00 0.00 S ATOM 0 H CYS B 19 1.798 -7.648 -3.037 1.00 0.00 H new ATOM 0 HA CYS B 19 1.977 -9.385 -0.604 1.00 0.00 H new ATOM 0 HB2 CYS B 19 0.467 -6.809 -1.015 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -0.508 -8.136 -0.416 1.00 0.00 H new ATOM 609 N GLY B 20 1.068 -10.466 -2.976 1.00 0.00 N ATOM 610 CA GLY B 20 0.238 -11.345 -3.815 1.00 0.00 C ATOM 611 C GLY B 20 -0.004 -12.662 -3.088 1.00 0.00 C ATOM 612 O GLY B 20 0.567 -12.933 -2.050 1.00 0.00 O ATOM 0 H GLY B 20 2.074 -10.539 -3.129 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -0.713 -10.861 -4.038 1.00 0.00 H new ATOM 0 HA3 GLY B 20 0.733 -11.529 -4.768 1.00 0.00 H new ATOM 616 N GLU B 21 -0.856 -13.474 -3.631 1.00 0.00 N ATOM 617 CA GLU B 21 -1.175 -14.788 -2.996 1.00 0.00 C ATOM 618 C GLU B 21 -1.990 -14.581 -1.715 1.00 0.00 C ATOM 619 O GLU B 21 -2.332 -15.522 -1.027 1.00 0.00 O ATOM 620 CB GLU B 21 0.178 -15.425 -2.672 1.00 0.00 C ATOM 621 CG GLU B 21 0.002 -16.937 -2.516 1.00 0.00 C ATOM 622 CD GLU B 21 1.350 -17.632 -2.715 1.00 0.00 C ATOM 623 OE1 GLU B 21 2.331 -17.148 -2.173 1.00 0.00 O ATOM 624 OE2 GLU B 21 1.379 -18.636 -3.408 1.00 0.00 O ATOM 0 H GLU B 21 -1.356 -13.287 -4.500 1.00 0.00 H new ATOM 0 HA GLU B 21 -1.772 -15.420 -3.653 1.00 0.00 H new ATOM 0 HB2 GLU B 21 0.893 -15.211 -3.466 1.00 0.00 H new ATOM 0 HB3 GLU B 21 0.583 -14.998 -1.755 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -0.395 -17.167 -1.527 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -0.720 -17.307 -3.244 1.00 0.00 H new ATOM 631 N ARG B 22 -2.303 -13.356 -1.389 1.00 0.00 N ATOM 632 CA ARG B 22 -3.095 -13.091 -0.154 1.00 0.00 C ATOM 633 C ARG B 22 -4.234 -12.110 -0.452 1.00 0.00 C ATOM 634 O ARG B 22 -5.033 -11.793 0.406 1.00 0.00 O ATOM 635 CB ARG B 22 -2.100 -12.471 0.828 1.00 0.00 C ATOM 636 CG ARG B 22 -1.170 -13.560 1.369 1.00 0.00 C ATOM 637 CD ARG B 22 -1.948 -14.466 2.326 1.00 0.00 C ATOM 638 NE ARG B 22 -0.947 -15.451 2.820 1.00 0.00 N ATOM 639 CZ ARG B 22 -1.331 -16.641 3.193 1.00 0.00 C ATOM 640 NH1 ARG B 22 -1.875 -17.453 2.328 1.00 0.00 N ATOM 641 NH2 ARG B 22 -1.169 -17.020 4.431 1.00 0.00 N ATOM 0 H ARG B 22 -2.044 -12.527 -1.925 1.00 0.00 H new ATOM 0 HA ARG B 22 -3.553 -13.997 0.243 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -1.518 -11.695 0.331 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -2.634 -11.993 1.649 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -0.763 -14.147 0.546 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -0.324 -13.107 1.887 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -2.379 -13.895 3.148 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -2.773 -14.963 1.816 1.00 0.00 H new ATOM 0 HE ARG B 22 0.039 -15.196 2.867 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -2.000 -17.158 1.360 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -2.175 -18.383 2.620 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -0.742 -16.386 5.107 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -1.469 -17.950 4.723 1.00 0.00 H new ATOM 655 N GLY B 23 -4.314 -11.628 -1.664 1.00 0.00 N ATOM 656 CA GLY B 23 -5.400 -10.670 -2.020 1.00 0.00 C ATOM 657 C GLY B 23 -5.393 -9.494 -1.042 1.00 0.00 C ATOM 658 O GLY B 23 -4.738 -9.524 -0.019 1.00 0.00 O ATOM 0 H GLY B 23 -3.673 -11.857 -2.424 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -5.260 -10.309 -3.039 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -6.366 -11.174 -1.991 1.00 0.00 H new ATOM 662 N PHE B 24 -6.125 -8.461 -1.350 1.00 0.00 N ATOM 663 CA PHE B 24 -6.176 -7.279 -0.442 1.00 0.00 C ATOM 664 C PHE B 24 -7.504 -6.543 -0.631 1.00 0.00 C ATOM 665 O PHE B 24 -8.480 -7.115 -1.072 1.00 0.00 O ATOM 666 CB PHE B 24 -4.997 -6.396 -0.863 1.00 0.00 C ATOM 667 CG PHE B 24 -5.024 -6.192 -2.359 1.00 0.00 C ATOM 668 CD1 PHE B 24 -6.013 -5.386 -2.939 1.00 0.00 C ATOM 669 CD2 PHE B 24 -4.062 -6.813 -3.168 1.00 0.00 C ATOM 670 CE1 PHE B 24 -6.039 -5.200 -4.329 1.00 0.00 C ATOM 671 CE2 PHE B 24 -4.090 -6.627 -4.556 1.00 0.00 C ATOM 672 CZ PHE B 24 -5.078 -5.821 -5.136 1.00 0.00 C ATOM 0 H PHE B 24 -6.693 -8.383 -2.194 1.00 0.00 H new ATOM 0 HA PHE B 24 -6.109 -7.556 0.610 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.051 -5.434 -0.354 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -4.057 -6.862 -0.566 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.755 -4.908 -2.316 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.300 -7.434 -2.721 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.800 -4.578 -4.777 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.349 -7.105 -5.180 1.00 0.00 H new ATOM 0 HZ PHE B 24 -5.098 -5.678 -6.206 1.00 0.00 H new ATOM 682 N PHE B 25 -7.556 -5.283 -0.302 1.00 0.00 N ATOM 683 CA PHE B 25 -8.831 -4.529 -0.469 1.00 0.00 C ATOM 684 C PHE B 25 -8.558 -3.129 -1.023 1.00 0.00 C ATOM 685 O PHE B 25 -8.545 -2.158 -0.294 1.00 0.00 O ATOM 686 CB PHE B 25 -9.425 -4.441 0.937 1.00 0.00 C ATOM 687 CG PHE B 25 -10.784 -3.786 0.869 1.00 0.00 C ATOM 688 CD1 PHE B 25 -11.836 -4.421 0.195 1.00 0.00 C ATOM 689 CD2 PHE B 25 -10.992 -2.540 1.477 1.00 0.00 C ATOM 690 CE1 PHE B 25 -13.097 -3.811 0.131 1.00 0.00 C ATOM 691 CE2 PHE B 25 -12.253 -1.931 1.412 1.00 0.00 C ATOM 692 CZ PHE B 25 -13.305 -2.566 0.739 1.00 0.00 C ATOM 0 H PHE B 25 -6.776 -4.744 0.074 1.00 0.00 H new ATOM 0 HA PHE B 25 -9.507 -5.018 -1.171 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.511 -5.438 1.370 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -8.765 -3.867 1.587 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -11.675 -5.380 -0.275 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -10.181 -2.050 1.995 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -13.908 -4.301 -0.387 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -12.414 -0.972 1.881 1.00 0.00 H new ATOM 0 HZ PHE B 25 -14.276 -2.096 0.689 1.00 0.00 H new ATOM 702 N TYR B 26 -8.347 -3.014 -2.308 1.00 0.00 N ATOM 703 CA TYR B 26 -8.085 -1.668 -2.895 1.00 0.00 C ATOM 704 C TYR B 26 -8.836 -1.495 -4.226 1.00 0.00 C ATOM 705 O TYR B 26 -8.359 -1.883 -5.274 1.00 0.00 O ATOM 706 CB TYR B 26 -6.573 -1.604 -3.131 1.00 0.00 C ATOM 707 CG TYR B 26 -6.307 -0.500 -4.120 1.00 0.00 C ATOM 708 CD1 TYR B 26 -6.915 0.744 -3.927 1.00 0.00 C ATOM 709 CD2 TYR B 26 -5.502 -0.723 -5.242 1.00 0.00 C ATOM 710 CE1 TYR B 26 -6.718 1.773 -4.851 1.00 0.00 C ATOM 711 CE2 TYR B 26 -5.307 0.306 -6.173 1.00 0.00 C ATOM 712 CZ TYR B 26 -5.914 1.556 -5.978 1.00 0.00 C ATOM 713 OH TYR B 26 -5.719 2.569 -6.895 1.00 0.00 O ATOM 0 H TYR B 26 -8.345 -3.788 -2.972 1.00 0.00 H new ATOM 0 HA TYR B 26 -8.428 -0.874 -2.231 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.048 -1.413 -2.195 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.206 -2.556 -3.514 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -7.539 0.910 -3.061 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -5.033 -1.684 -5.390 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -7.185 2.735 -4.697 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -4.689 0.137 -7.042 1.00 0.00 H new ATOM 0 HH TYR B 26 -6.384 3.274 -6.750 1.00 0.00 H new