USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 296 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 K(o=0,f=-0.68) USER MOD Single : A 8 THR OG1 : rot -74:sc= 1.26 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc=-0.00436 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.827 K(o=0.83,f=-5.5!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 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 HE2:sc= 0.677 K(o=0.68,f=-2.2!) 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 ----------------------------------------------------------------- ATOM 29 N VAL A 3 -1.628 7.491 -6.618 1.00 0.00 N ATOM 30 CA VAL A 3 -1.996 7.909 -7.991 1.00 0.00 C ATOM 31 C VAL A 3 -1.287 9.200 -8.420 1.00 0.00 C ATOM 32 O VAL A 3 -0.867 9.314 -9.571 1.00 0.00 O ATOM 33 CB VAL A 3 -3.528 8.034 -8.173 1.00 0.00 C ATOM 34 CG1 VAL A 3 -3.924 8.362 -9.625 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.229 6.734 -7.756 1.00 0.00 C ATOM 0 HA VAL A 3 -1.649 7.113 -8.649 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.846 8.858 -7.535 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -5.009 8.439 -9.698 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -3.473 9.309 -9.920 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.571 7.570 -10.286 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.305 6.841 -7.891 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.866 5.911 -8.372 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.014 6.525 -6.708 1.00 0.00 H new ATOM 45 N GLU A 4 -1.093 10.142 -7.491 1.00 0.00 N ATOM 46 CA GLU A 4 -0.239 11.317 -7.702 1.00 0.00 C ATOM 47 C GLU A 4 1.205 11.011 -7.280 1.00 0.00 C ATOM 48 O GLU A 4 2.142 11.267 -8.037 1.00 0.00 O ATOM 49 CB GLU A 4 -0.781 12.522 -6.917 1.00 0.00 C ATOM 50 CG GLU A 4 -2.153 12.986 -7.420 1.00 0.00 C ATOM 51 CD GLU A 4 -2.609 14.249 -6.673 1.00 0.00 C ATOM 52 OE1 GLU A 4 -2.294 15.374 -7.133 1.00 0.00 O ATOM 53 OE2 GLU A 4 -3.289 14.129 -5.627 1.00 0.00 O ATOM 0 H GLU A 4 -1.525 10.111 -6.568 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.246 11.564 -8.764 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -0.855 12.260 -5.862 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.073 13.347 -6.991 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -2.104 13.189 -8.490 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.885 12.191 -7.280 1.00 0.00 H new ATOM 60 N GLN A 5 1.392 10.450 -6.080 1.00 0.00 N ATOM 61 CA GLN A 5 2.690 10.321 -5.416 1.00 0.00 C ATOM 62 C GLN A 5 3.644 9.372 -6.146 1.00 0.00 C ATOM 63 O GLN A 5 4.825 9.690 -6.263 1.00 0.00 O ATOM 64 CB GLN A 5 2.419 9.850 -3.978 1.00 0.00 C ATOM 65 CG GLN A 5 3.661 9.741 -3.076 1.00 0.00 C ATOM 66 CD GLN A 5 3.305 9.315 -1.647 1.00 0.00 C ATOM 67 OE1 GLN A 5 2.148 9.109 -1.287 1.00 0.00 O ATOM 68 NE2 GLN A 5 4.274 9.166 -0.770 1.00 0.00 N ATOM 0 H GLN A 5 0.624 10.064 -5.531 1.00 0.00 H new ATOM 0 HA GLN A 5 3.197 11.286 -5.422 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.713 10.539 -3.515 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.933 8.875 -4.018 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.357 9.020 -3.505 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.174 10.702 -3.049 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.242 9.332 -1.046 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.058 8.885 0.186 1.00 0.00 H new ATOM 77 N CYS A 6 3.162 8.239 -6.666 1.00 0.00 N ATOM 78 CA CYS A 6 4.011 7.256 -7.355 1.00 0.00 C ATOM 79 C CYS A 6 4.280 7.629 -8.818 1.00 0.00 C ATOM 80 O CYS A 6 5.189 7.084 -9.446 1.00 0.00 O ATOM 81 CB CYS A 6 3.353 5.878 -7.247 1.00 0.00 C ATOM 82 SG CYS A 6 4.519 4.502 -7.405 1.00 0.00 S ATOM 0 H CYS A 6 2.177 7.976 -6.623 1.00 0.00 H new ATOM 0 HA CYS A 6 4.986 7.242 -6.869 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.843 5.803 -6.286 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.590 5.787 -8.021 1.00 0.00 H new ATOM 87 N CYS A 7 3.500 8.565 -9.365 1.00 0.00 N ATOM 88 CA CYS A 7 3.637 9.066 -10.737 1.00 0.00 C ATOM 89 C CYS A 7 4.541 10.309 -10.819 1.00 0.00 C ATOM 90 O CYS A 7 5.369 10.405 -11.732 1.00 0.00 O ATOM 91 CB CYS A 7 2.224 9.327 -11.281 1.00 0.00 C ATOM 92 SG CYS A 7 2.158 9.795 -13.030 1.00 0.00 S ATOM 0 H CYS A 7 2.736 9.007 -8.854 1.00 0.00 H new ATOM 0 HA CYS A 7 4.136 8.320 -11.356 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.623 8.429 -11.137 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.763 10.118 -10.690 1.00 0.00 H new ATOM 97 N THR A 8 4.417 11.238 -9.855 1.00 0.00 N ATOM 98 CA THR A 8 5.235 12.463 -9.749 1.00 0.00 C ATOM 99 C THR A 8 6.562 12.205 -9.041 1.00 0.00 C ATOM 100 O THR A 8 7.606 12.634 -9.523 1.00 0.00 O ATOM 101 CB THR A 8 4.475 13.601 -9.054 1.00 0.00 C ATOM 102 OG1 THR A 8 4.034 13.207 -7.773 1.00 0.00 O ATOM 103 CG2 THR A 8 3.267 14.059 -9.873 1.00 0.00 C ATOM 0 H THR A 8 3.728 11.157 -9.108 1.00 0.00 H new ATOM 0 HA THR A 8 5.452 12.774 -10.771 1.00 0.00 H new ATOM 0 HB THR A 8 5.174 14.432 -8.961 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.276 12.593 -7.863 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.756 14.865 -9.347 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.602 14.416 -10.847 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.581 13.223 -10.009 1.00 0.00 H new ATOM 111 N SER A 9 6.532 11.467 -7.935 1.00 0.00 N ATOM 112 CA SER A 9 7.704 10.885 -7.266 1.00 0.00 C ATOM 113 C SER A 9 7.733 9.362 -7.509 1.00 0.00 C ATOM 114 O SER A 9 7.417 8.911 -8.612 1.00 0.00 O ATOM 115 CB SER A 9 7.704 11.277 -5.771 1.00 0.00 C ATOM 116 OG SER A 9 7.722 12.689 -5.600 1.00 0.00 O ATOM 0 H SER A 9 5.658 11.246 -7.457 1.00 0.00 H new ATOM 0 HA SER A 9 8.627 11.285 -7.686 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.821 10.862 -5.286 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.573 10.839 -5.279 1.00 0.00 H new ATOM 0 HG SER A 9 7.720 12.903 -4.644 1.00 0.00 H new ATOM 122 N ILE A 10 8.123 8.550 -6.517 1.00 0.00 N ATOM 123 CA ILE A 10 8.195 7.082 -6.604 1.00 0.00 C ATOM 124 C ILE A 10 7.418 6.413 -5.457 1.00 0.00 C ATOM 125 O ILE A 10 7.115 7.046 -4.441 1.00 0.00 O ATOM 126 CB ILE A 10 9.667 6.597 -6.619 1.00 0.00 C ATOM 127 CG1 ILE A 10 10.458 7.040 -5.364 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.363 7.040 -7.917 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.841 6.384 -5.253 1.00 0.00 C ATOM 0 H ILE A 10 8.406 8.906 -5.604 1.00 0.00 H new ATOM 0 HA ILE A 10 7.727 6.787 -7.543 1.00 0.00 H new ATOM 0 HB ILE A 10 9.650 5.508 -6.590 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.578 8.123 -5.383 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.877 6.799 -4.474 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.396 6.692 -7.913 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.840 6.615 -8.774 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.347 8.128 -7.986 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.341 6.739 -4.351 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.727 5.301 -5.203 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.439 6.646 -6.126 1.00 0.00 H new ATOM 141 N CYS A 11 7.158 5.111 -5.583 1.00 0.00 N ATOM 142 CA CYS A 11 6.653 4.266 -4.490 1.00 0.00 C ATOM 143 C CYS A 11 7.169 2.824 -4.575 1.00 0.00 C ATOM 144 O CYS A 11 7.624 2.370 -5.626 1.00 0.00 O ATOM 145 CB CYS A 11 5.117 4.307 -4.418 1.00 0.00 C ATOM 146 SG CYS A 11 4.210 3.414 -5.718 1.00 0.00 S ATOM 0 H CYS A 11 7.293 4.603 -6.457 1.00 0.00 H new ATOM 0 HA CYS A 11 7.046 4.684 -3.563 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.811 3.904 -3.453 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.804 5.351 -4.441 1.00 0.00 H new ATOM 151 N SER A 12 7.106 2.105 -3.455 1.00 0.00 N ATOM 152 CA SER A 12 7.485 0.691 -3.344 1.00 0.00 C ATOM 153 C SER A 12 6.281 -0.250 -3.474 1.00 0.00 C ATOM 154 O SER A 12 5.137 0.121 -3.197 1.00 0.00 O ATOM 155 CB SER A 12 8.183 0.445 -2.001 1.00 0.00 C ATOM 156 OG SER A 12 8.691 -0.877 -1.895 1.00 0.00 O ATOM 0 H SER A 12 6.781 2.499 -2.572 1.00 0.00 H new ATOM 0 HA SER A 12 8.163 0.473 -4.169 1.00 0.00 H new ATOM 0 HB2 SER A 12 9.000 1.157 -1.882 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.480 0.628 -1.189 1.00 0.00 H new ATOM 0 HG SER A 12 9.129 -0.990 -1.026 1.00 0.00 H new ATOM 162 N LEU A 13 6.551 -1.514 -3.796 1.00 0.00 N ATOM 163 CA LEU A 13 5.561 -2.594 -3.782 1.00 0.00 C ATOM 164 C LEU A 13 4.975 -2.790 -2.373 1.00 0.00 C ATOM 165 O LEU A 13 3.782 -3.043 -2.211 1.00 0.00 O ATOM 166 CB LEU A 13 6.228 -3.888 -4.288 1.00 0.00 C ATOM 167 CG LEU A 13 6.846 -3.832 -5.705 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.319 -5.236 -6.105 1.00 0.00 C ATOM 169 CD2 LEU A 13 5.891 -3.285 -6.779 1.00 0.00 C ATOM 0 H LEU A 13 7.481 -1.824 -4.079 1.00 0.00 H new ATOM 0 HA LEU A 13 4.732 -2.332 -4.440 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.012 -4.167 -3.584 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.485 -4.685 -4.270 1.00 0.00 H new ATOM 0 HG LEU A 13 7.681 -3.134 -5.654 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.756 -5.202 -7.103 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.067 -5.584 -5.393 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.470 -5.920 -6.103 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.396 -3.277 -7.745 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.007 -3.920 -6.837 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.592 -2.270 -6.517 1.00 0.00 H new ATOM 181 N TYR A 14 5.802 -2.585 -1.345 1.00 0.00 N ATOM 182 CA TYR A 14 5.394 -2.583 0.066 1.00 0.00 C ATOM 183 C TYR A 14 4.385 -1.464 0.403 1.00 0.00 C ATOM 184 O TYR A 14 3.571 -1.614 1.316 1.00 0.00 O ATOM 185 CB TYR A 14 6.661 -2.455 0.921 1.00 0.00 C ATOM 186 CG TYR A 14 6.419 -2.518 2.417 1.00 0.00 C ATOM 187 CD1 TYR A 14 6.135 -3.752 3.032 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.473 -1.347 3.200 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.894 -3.818 4.418 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.238 -1.402 4.588 1.00 0.00 C ATOM 191 CZ TYR A 14 5.944 -2.642 5.202 1.00 0.00 C ATOM 192 OH TYR A 14 5.712 -2.710 6.542 1.00 0.00 O ATOM 0 H TYR A 14 6.799 -2.411 -1.472 1.00 0.00 H new ATOM 0 HA TYR A 14 4.873 -3.516 0.280 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.353 -3.250 0.644 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.150 -1.510 0.684 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.102 -4.653 2.438 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.696 -0.400 2.732 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.671 -4.767 4.882 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.282 -0.501 5.181 1.00 0.00 H new ATOM 0 HH TYR A 14 5.785 -1.814 6.933 1.00 0.00 H new ATOM 202 N GLN A 15 4.403 -0.357 -0.350 1.00 0.00 N ATOM 203 CA GLN A 15 3.444 0.745 -0.208 1.00 0.00 C ATOM 204 C GLN A 15 2.184 0.481 -1.036 1.00 0.00 C ATOM 205 O GLN A 15 1.090 0.738 -0.540 1.00 0.00 O ATOM 206 CB GLN A 15 4.098 2.076 -0.617 1.00 0.00 C ATOM 207 CG GLN A 15 5.232 2.486 0.337 1.00 0.00 C ATOM 208 CD GLN A 15 5.955 3.738 -0.155 1.00 0.00 C ATOM 209 OE1 GLN A 15 6.594 3.737 -1.197 1.00 0.00 O ATOM 210 NE2 GLN A 15 5.875 4.852 0.546 1.00 0.00 N ATOM 0 H GLN A 15 5.093 -0.200 -1.084 1.00 0.00 H new ATOM 0 HA GLN A 15 3.148 0.812 0.839 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.492 1.989 -1.630 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.341 2.860 -0.636 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.824 2.668 1.331 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.945 1.666 0.430 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.346 4.869 1.418 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.343 5.697 0.217 1.00 0.00 H new ATOM 219 N LEU A 16 2.299 -0.100 -2.241 1.00 0.00 N ATOM 220 CA LEU A 16 1.139 -0.568 -3.016 1.00 0.00 C ATOM 221 C LEU A 16 0.290 -1.574 -2.225 1.00 0.00 C ATOM 222 O LEU A 16 -0.938 -1.523 -2.291 1.00 0.00 O ATOM 223 CB LEU A 16 1.596 -1.200 -4.349 1.00 0.00 C ATOM 224 CG LEU A 16 2.297 -0.255 -5.339 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.639 -1.030 -6.622 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.435 0.957 -5.705 1.00 0.00 C ATOM 0 H LEU A 16 3.194 -0.258 -2.704 1.00 0.00 H new ATOM 0 HA LEU A 16 0.518 0.303 -3.225 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.272 -2.025 -4.124 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.724 -1.629 -4.843 1.00 0.00 H new ATOM 0 HG LEU A 16 3.199 0.116 -4.852 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.136 -0.364 -7.328 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.301 -1.861 -6.379 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.723 -1.414 -7.070 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.978 1.591 -6.406 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.507 0.618 -6.166 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.206 1.526 -4.804 1.00 0.00 H new ATOM 238 N GLU A 17 0.924 -2.438 -1.428 1.00 0.00 N ATOM 239 CA GLU A 17 0.245 -3.425 -0.580 1.00 0.00 C ATOM 240 C GLU A 17 -0.763 -2.800 0.413 1.00 0.00 C ATOM 241 O GLU A 17 -1.743 -3.445 0.793 1.00 0.00 O ATOM 242 CB GLU A 17 1.308 -4.261 0.150 1.00 0.00 C ATOM 243 CG GLU A 17 0.736 -5.548 0.763 1.00 0.00 C ATOM 244 CD GLU A 17 1.843 -6.383 1.430 1.00 0.00 C ATOM 245 OE1 GLU A 17 2.486 -7.209 0.740 1.00 0.00 O ATOM 246 OE2 GLU A 17 2.064 -6.222 2.654 1.00 0.00 O ATOM 0 H GLU A 17 1.941 -2.473 -1.352 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.357 -4.063 -1.226 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.103 -4.519 -0.549 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.760 -3.658 0.938 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.027 -5.296 1.499 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.248 -6.138 -0.013 1.00 0.00 H new ATOM 253 N ASN A 18 -0.579 -1.533 0.804 1.00 0.00 N ATOM 254 CA ASN A 18 -1.515 -0.808 1.675 1.00 0.00 C ATOM 255 C ASN A 18 -2.897 -0.564 1.021 1.00 0.00 C ATOM 256 O ASN A 18 -3.897 -0.403 1.721 1.00 0.00 O ATOM 257 CB ASN A 18 -0.859 0.521 2.087 1.00 0.00 C ATOM 258 CG ASN A 18 -1.628 1.234 3.196 1.00 0.00 C ATOM 259 OD1 ASN A 18 -2.331 2.213 2.966 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.518 0.764 4.429 1.00 0.00 N ATOM 0 H ASN A 18 0.229 -0.977 0.523 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.715 -1.427 2.550 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.161 0.331 2.421 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.793 1.175 1.217 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.019 1.216 5.194 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.932 -0.050 4.614 1.00 0.00 H new ATOM 267 N TYR A 19 -2.965 -0.548 -0.315 1.00 0.00 N ATOM 268 CA TYR A 19 -4.165 -0.278 -1.114 1.00 0.00 C ATOM 269 C TYR A 19 -4.898 -1.559 -1.571 1.00 0.00 C ATOM 270 O TYR A 19 -5.936 -1.471 -2.234 1.00 0.00 O ATOM 271 CB TYR A 19 -3.752 0.605 -2.304 1.00 0.00 C ATOM 272 CG TYR A 19 -3.202 1.965 -1.912 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.845 2.093 -1.554 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.036 3.102 -1.891 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.327 3.336 -1.148 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.518 4.353 -1.503 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.160 4.474 -1.131 1.00 0.00 C ATOM 278 OH TYR A 19 -1.658 5.691 -0.782 1.00 0.00 O ATOM 0 H TYR A 19 -2.146 -0.732 -0.895 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.892 0.243 -0.491 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.999 0.077 -2.889 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.617 0.749 -2.952 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.197 1.229 -1.592 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.075 3.013 -2.173 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.292 3.419 -0.850 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.160 5.221 -1.490 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.370 6.363 -0.825 1.00 0.00 H new ATOM 288 N CYS A 20 -4.392 -2.747 -1.219 1.00 0.00 N ATOM 289 CA CYS A 20 -5.089 -4.027 -1.402 1.00 0.00 C ATOM 290 C CYS A 20 -6.317 -4.186 -0.480 1.00 0.00 C ATOM 291 O CYS A 20 -6.384 -3.576 0.590 1.00 0.00 O ATOM 292 CB CYS A 20 -4.117 -5.189 -1.154 1.00 0.00 C ATOM 293 SG CYS A 20 -2.612 -5.172 -2.156 1.00 0.00 S ATOM 0 H CYS A 20 -3.471 -2.848 -0.792 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.452 -4.040 -2.430 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.832 -5.183 -0.102 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.644 -6.126 -1.337 1.00 0.00 H new ATOM 352 N ASN B 3 11.177 -0.373 -5.904 1.00 0.00 N ATOM 353 CA ASN B 3 10.519 0.937 -5.931 1.00 0.00 C ATOM 354 C ASN B 3 10.709 1.640 -7.283 1.00 0.00 C ATOM 355 O ASN B 3 11.776 1.552 -7.892 1.00 0.00 O ATOM 356 CB ASN B 3 10.973 1.794 -4.735 1.00 0.00 C ATOM 357 CG ASN B 3 12.491 1.865 -4.557 1.00 0.00 C ATOM 358 OD1 ASN B 3 13.070 1.125 -3.773 1.00 0.00 O ATOM 359 ND2 ASN B 3 13.183 2.730 -5.279 1.00 0.00 N ATOM 0 HA ASN B 3 9.445 0.787 -5.825 1.00 0.00 H new ATOM 0 HB2 ASN B 3 10.585 2.805 -4.858 1.00 0.00 H new ATOM 0 HB3 ASN B 3 10.530 1.391 -3.824 1.00 0.00 H new ATOM 0 HD21 ASN B 3 14.197 2.779 -5.182 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.703 3.348 -5.933 1.00 0.00 H new ATOM 366 N GLN B 4 9.653 2.291 -7.773 1.00 0.00 N ATOM 367 CA GLN B 4 9.514 2.681 -9.181 1.00 0.00 C ATOM 368 C GLN B 4 8.701 3.975 -9.342 1.00 0.00 C ATOM 369 O GLN B 4 7.951 4.360 -8.445 1.00 0.00 O ATOM 370 CB GLN B 4 8.804 1.545 -9.956 1.00 0.00 C ATOM 371 CG GLN B 4 9.532 0.187 -9.939 1.00 0.00 C ATOM 372 CD GLN B 4 8.851 -0.837 -10.849 1.00 0.00 C ATOM 373 OE1 GLN B 4 9.289 -1.106 -11.961 1.00 0.00 O ATOM 374 NE2 GLN B 4 7.755 -1.436 -10.425 1.00 0.00 N ATOM 0 H GLN B 4 8.858 2.567 -7.197 1.00 0.00 H new ATOM 0 HA GLN B 4 10.514 2.858 -9.577 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.806 1.410 -9.538 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.676 1.858 -10.992 1.00 0.00 H new ATOM 0 HG2 GLN B 4 10.565 0.325 -10.257 1.00 0.00 H new ATOM 0 HG3 GLN B 4 9.561 -0.196 -8.919 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.381 -1.220 -9.501 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.282 -2.115 -11.021 1.00 0.00 H new ATOM 383 N HIS B 5 8.799 4.608 -10.516 1.00 0.00 N ATOM 384 CA HIS B 5 7.761 5.517 -11.017 1.00 0.00 C ATOM 385 C HIS B 5 6.651 4.686 -11.688 1.00 0.00 C ATOM 386 O HIS B 5 6.936 3.832 -12.536 1.00 0.00 O ATOM 387 CB HIS B 5 8.338 6.487 -12.061 1.00 0.00 C ATOM 388 CG HIS B 5 9.371 7.468 -11.565 1.00 0.00 C ATOM 389 ND1 HIS B 5 9.145 8.575 -10.783 1.00 0.00 N ATOM 390 CD2 HIS B 5 10.690 7.506 -11.934 1.00 0.00 C ATOM 391 CE1 HIS B 5 10.298 9.255 -10.672 1.00 0.00 C ATOM 392 NE2 HIS B 5 11.279 8.639 -11.361 1.00 0.00 N ATOM 0 H HIS B 5 9.596 4.506 -11.144 1.00 0.00 H new ATOM 0 HA HIS B 5 7.368 6.090 -10.177 1.00 0.00 H new ATOM 0 HB2 HIS B 5 8.782 5.900 -12.864 1.00 0.00 H new ATOM 0 HB3 HIS B 5 7.513 7.050 -12.497 1.00 0.00 H new ATOM 0 HD1 HIS B 5 8.254 8.836 -10.359 1.00 0.00 H new ATOM 0 HD2 HIS B 5 11.191 6.783 -12.561 1.00 0.00 H new ATOM 0 HE1 HIS B 5 10.422 10.168 -10.109 1.00 0.00 H new ATOM 400 N LEU B 6 5.388 4.952 -11.351 1.00 0.00 N ATOM 401 CA LEU B 6 4.208 4.247 -11.864 1.00 0.00 C ATOM 402 C LEU B 6 3.033 5.222 -12.004 1.00 0.00 C ATOM 403 O LEU B 6 2.683 5.926 -11.057 1.00 0.00 O ATOM 404 CB LEU B 6 3.843 3.101 -10.900 1.00 0.00 C ATOM 405 CG LEU B 6 4.821 1.913 -10.821 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.439 1.023 -9.633 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.808 1.077 -12.110 1.00 0.00 C ATOM 0 H LEU B 6 5.148 5.691 -10.690 1.00 0.00 H new ATOM 0 HA LEU B 6 4.429 3.832 -12.847 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.739 3.521 -9.899 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.865 2.716 -11.187 1.00 0.00 H new ATOM 0 HG LEU B 6 5.827 2.312 -10.691 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.128 0.181 -9.573 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.493 1.603 -8.712 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.423 0.652 -9.768 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.511 0.249 -12.014 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.805 0.684 -12.279 1.00 0.00 H new ATOM 0 HD23 LEU B 6 5.099 1.704 -12.953 1.00 0.00 H new ATOM 419 N CYS B 7 2.400 5.241 -13.178 1.00 0.00 N ATOM 420 CA CYS B 7 1.253 6.092 -13.517 1.00 0.00 C ATOM 421 C CYS B 7 0.134 5.245 -14.145 1.00 0.00 C ATOM 422 O CYS B 7 0.409 4.336 -14.933 1.00 0.00 O ATOM 423 CB CYS B 7 1.704 7.159 -14.531 1.00 0.00 C ATOM 424 SG CYS B 7 3.058 8.258 -14.023 1.00 0.00 S ATOM 0 H CYS B 7 2.682 4.640 -13.952 1.00 0.00 H new ATOM 0 HA CYS B 7 0.877 6.566 -12.610 1.00 0.00 H new ATOM 0 HB2 CYS B 7 2.006 6.650 -15.447 1.00 0.00 H new ATOM 0 HB3 CYS B 7 0.841 7.777 -14.779 1.00 0.00 H new ATOM 429 N GLY B 8 -1.123 5.560 -13.827 1.00 0.00 N ATOM 430 CA GLY B 8 -2.314 5.062 -14.530 1.00 0.00 C ATOM 431 C GLY B 8 -2.364 3.542 -14.672 1.00 0.00 C ATOM 432 O GLY B 8 -2.317 2.806 -13.686 1.00 0.00 O ATOM 0 H GLY B 8 -1.350 6.185 -13.053 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.204 5.396 -13.996 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.351 5.510 -15.523 1.00 0.00 H new ATOM 436 N SER B 9 -2.423 3.060 -15.910 1.00 0.00 N ATOM 437 CA SER B 9 -2.515 1.629 -16.237 1.00 0.00 C ATOM 438 C SER B 9 -1.323 0.823 -15.697 1.00 0.00 C ATOM 439 O SER B 9 -1.495 -0.310 -15.256 1.00 0.00 O ATOM 440 CB SER B 9 -2.605 1.447 -17.759 1.00 0.00 C ATOM 441 OG SER B 9 -3.680 2.202 -18.306 1.00 0.00 O ATOM 0 H SER B 9 -2.408 3.660 -16.735 1.00 0.00 H new ATOM 0 HA SER B 9 -3.415 1.248 -15.755 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.668 1.757 -18.221 1.00 0.00 H new ATOM 0 HB3 SER B 9 -2.742 0.392 -17.994 1.00 0.00 H new ATOM 0 HG SER B 9 -3.713 2.069 -19.276 1.00 0.00 H new ATOM 447 N HIS B 10 -0.127 1.415 -15.648 1.00 0.00 N ATOM 448 CA HIS B 10 1.065 0.768 -15.089 1.00 0.00 C ATOM 449 C HIS B 10 0.972 0.644 -13.559 1.00 0.00 C ATOM 450 O HIS B 10 1.319 -0.395 -12.996 1.00 0.00 O ATOM 451 CB HIS B 10 2.304 1.568 -15.514 1.00 0.00 C ATOM 452 CG HIS B 10 2.461 1.709 -17.010 1.00 0.00 C ATOM 453 ND1 HIS B 10 2.911 0.742 -17.883 1.00 0.00 N ATOM 454 CD2 HIS B 10 2.169 2.819 -17.757 1.00 0.00 C ATOM 455 CE1 HIS B 10 2.896 1.262 -19.123 1.00 0.00 C ATOM 456 NE2 HIS B 10 2.450 2.533 -19.099 1.00 0.00 N ATOM 0 H HIS B 10 0.043 2.359 -15.995 1.00 0.00 H new ATOM 0 HA HIS B 10 1.141 -0.248 -15.477 1.00 0.00 H new ATOM 0 HB2 HIS B 10 2.252 2.562 -15.069 1.00 0.00 H new ATOM 0 HB3 HIS B 10 3.193 1.084 -15.110 1.00 0.00 H new ATOM 0 HD2 HIS B 10 1.787 3.755 -17.376 1.00 0.00 H new ATOM 0 HE1 HIS B 10 3.200 0.734 -20.015 1.00 0.00 H new ATOM 0 HE2 HIS B 10 2.339 3.160 -19.896 1.00 0.00 H new ATOM 464 N LEU B 11 0.435 1.675 -12.884 1.00 0.00 N ATOM 465 CA LEU B 11 0.157 1.647 -11.449 1.00 0.00 C ATOM 466 C LEU B 11 -0.945 0.628 -11.115 1.00 0.00 C ATOM 467 O LEU B 11 -0.790 -0.142 -10.170 1.00 0.00 O ATOM 468 CB LEU B 11 -0.188 3.078 -10.989 1.00 0.00 C ATOM 469 CG LEU B 11 -0.404 3.232 -9.469 1.00 0.00 C ATOM 470 CD1 LEU B 11 0.865 2.938 -8.662 1.00 0.00 C ATOM 471 CD2 LEU B 11 -0.858 4.660 -9.163 1.00 0.00 C ATOM 0 H LEU B 11 0.182 2.557 -13.329 1.00 0.00 H new ATOM 0 HA LEU B 11 1.038 1.313 -10.901 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.615 3.748 -11.298 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.091 3.403 -11.505 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.163 2.506 -9.177 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.657 3.061 -7.599 1.00 0.00 H new ATOM 0 HD12 LEU B 11 1.188 1.915 -8.852 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.654 3.629 -8.960 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.011 4.771 -8.090 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.095 5.364 -9.495 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.792 4.865 -9.686 1.00 0.00 H new ATOM 483 N VAL B 12 -2.013 0.574 -11.919 1.00 0.00 N ATOM 484 CA VAL B 12 -3.080 -0.440 -11.800 1.00 0.00 C ATOM 485 C VAL B 12 -2.527 -1.862 -11.980 1.00 0.00 C ATOM 486 O VAL B 12 -2.858 -2.738 -11.185 1.00 0.00 O ATOM 487 CB VAL B 12 -4.244 -0.172 -12.791 1.00 0.00 C ATOM 488 CG1 VAL B 12 -5.259 -1.325 -12.881 1.00 0.00 C ATOM 489 CG2 VAL B 12 -5.020 1.099 -12.407 1.00 0.00 C ATOM 0 H VAL B 12 -2.167 1.237 -12.679 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.482 -0.360 -10.790 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.760 -0.060 -13.761 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.043 -1.065 -13.593 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.752 -2.231 -13.214 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -5.702 -1.497 -11.900 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.829 1.261 -13.119 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.436 0.983 -11.406 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.346 1.956 -12.423 1.00 0.00 H new ATOM 499 N GLU B 13 -1.672 -2.090 -12.985 1.00 0.00 N ATOM 500 CA GLU B 13 -1.039 -3.392 -13.243 1.00 0.00 C ATOM 501 C GLU B 13 -0.140 -3.820 -12.068 1.00 0.00 C ATOM 502 O GLU B 13 -0.241 -4.948 -11.584 1.00 0.00 O ATOM 503 CB GLU B 13 -0.234 -3.316 -14.550 1.00 0.00 C ATOM 504 CG GLU B 13 0.277 -4.670 -15.058 1.00 0.00 C ATOM 505 CD GLU B 13 -0.849 -5.529 -15.657 1.00 0.00 C ATOM 506 OE1 GLU B 13 -1.241 -5.285 -16.823 1.00 0.00 O ATOM 507 OE2 GLU B 13 -1.335 -6.465 -14.981 1.00 0.00 O ATOM 0 H GLU B 13 -1.396 -1.368 -13.650 1.00 0.00 H new ATOM 0 HA GLU B 13 -1.818 -4.148 -13.344 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -0.858 -2.864 -15.321 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.618 -2.653 -14.400 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.047 -4.506 -15.812 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.746 -5.211 -14.236 1.00 0.00 H new ATOM 514 N ALA B 14 0.707 -2.914 -11.567 1.00 0.00 N ATOM 515 CA ALA B 14 1.589 -3.200 -10.434 1.00 0.00 C ATOM 516 C ALA B 14 0.792 -3.523 -9.157 1.00 0.00 C ATOM 517 O ALA B 14 1.059 -4.527 -8.489 1.00 0.00 O ATOM 518 CB ALA B 14 2.522 -2.002 -10.236 1.00 0.00 C ATOM 0 H ALA B 14 0.799 -1.967 -11.934 1.00 0.00 H new ATOM 0 HA ALA B 14 2.181 -4.090 -10.648 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.188 -2.195 -9.395 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.112 -1.847 -11.139 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.930 -1.110 -10.032 1.00 0.00 H new ATOM 524 N LEU B 15 -0.224 -2.710 -8.846 1.00 0.00 N ATOM 525 CA LEU B 15 -1.108 -2.910 -7.698 1.00 0.00 C ATOM 526 C LEU B 15 -1.829 -4.258 -7.786 1.00 0.00 C ATOM 527 O LEU B 15 -1.746 -5.048 -6.852 1.00 0.00 O ATOM 528 CB LEU B 15 -2.071 -1.711 -7.635 1.00 0.00 C ATOM 529 CG LEU B 15 -3.039 -1.720 -6.440 1.00 0.00 C ATOM 530 CD1 LEU B 15 -2.323 -1.752 -5.088 1.00 0.00 C ATOM 531 CD2 LEU B 15 -3.908 -0.459 -6.520 1.00 0.00 C ATOM 0 H LEU B 15 -0.457 -1.882 -9.395 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.538 -2.951 -6.770 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.484 -0.793 -7.601 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -2.654 -1.683 -8.556 1.00 0.00 H new ATOM 0 HG LEU B 15 -3.637 -2.629 -6.501 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.061 -1.757 -4.286 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.709 -2.651 -5.022 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.688 -0.871 -4.992 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -4.604 -0.443 -5.681 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.271 0.425 -6.480 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -4.467 -0.461 -7.456 1.00 0.00 H new ATOM 543 N TYR B 16 -2.438 -4.582 -8.927 1.00 0.00 N ATOM 544 CA TYR B 16 -3.042 -5.896 -9.187 1.00 0.00 C ATOM 545 C TYR B 16 -2.073 -7.064 -8.923 1.00 0.00 C ATOM 546 O TYR B 16 -2.442 -8.038 -8.266 1.00 0.00 O ATOM 547 CB TYR B 16 -3.549 -5.947 -10.638 1.00 0.00 C ATOM 548 CG TYR B 16 -4.009 -7.324 -11.087 1.00 0.00 C ATOM 549 CD1 TYR B 16 -5.152 -7.911 -10.507 1.00 0.00 C ATOM 550 CD2 TYR B 16 -3.269 -8.035 -12.053 1.00 0.00 C ATOM 551 CE1 TYR B 16 -5.558 -9.205 -10.891 1.00 0.00 C ATOM 552 CE2 TYR B 16 -3.672 -9.328 -12.442 1.00 0.00 C ATOM 553 CZ TYR B 16 -4.816 -9.918 -11.858 1.00 0.00 C ATOM 554 OH TYR B 16 -5.203 -11.170 -12.236 1.00 0.00 O ATOM 0 H TYR B 16 -2.529 -3.933 -9.709 1.00 0.00 H new ATOM 0 HA TYR B 16 -3.872 -6.016 -8.491 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -4.376 -5.246 -10.747 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.754 -5.607 -11.301 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -5.719 -7.367 -9.766 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.391 -7.588 -12.496 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -6.435 -9.651 -10.446 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.107 -9.868 -13.187 1.00 0.00 H new ATOM 0 HH TYR B 16 -4.581 -11.515 -12.911 1.00 0.00 H new ATOM 564 N LEU B 17 -0.824 -6.955 -9.387 1.00 0.00 N ATOM 565 CA LEU B 17 0.207 -7.986 -9.209 1.00 0.00 C ATOM 566 C LEU B 17 0.697 -8.103 -7.756 1.00 0.00 C ATOM 567 O LEU B 17 0.993 -9.210 -7.303 1.00 0.00 O ATOM 568 CB LEU B 17 1.374 -7.722 -10.183 1.00 0.00 C ATOM 569 CG LEU B 17 1.037 -7.992 -11.665 1.00 0.00 C ATOM 570 CD1 LEU B 17 2.171 -7.465 -12.557 1.00 0.00 C ATOM 571 CD2 LEU B 17 0.827 -9.489 -11.943 1.00 0.00 C ATOM 0 H LEU B 17 -0.495 -6.139 -9.903 1.00 0.00 H new ATOM 0 HA LEU B 17 -0.245 -8.950 -9.442 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.692 -6.685 -10.078 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.220 -8.346 -9.895 1.00 0.00 H new ATOM 0 HG LEU B 17 0.105 -7.474 -11.891 1.00 0.00 H new ATOM 0 HD11 LEU B 17 1.931 -7.657 -13.603 1.00 0.00 H new ATOM 0 HD12 LEU B 17 2.287 -6.392 -12.402 1.00 0.00 H new ATOM 0 HD13 LEU B 17 3.101 -7.971 -12.300 1.00 0.00 H new ATOM 0 HD21 LEU B 17 0.592 -9.634 -12.997 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.737 -10.036 -11.696 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.003 -9.860 -11.333 1.00 0.00 H new ATOM 583 N VAL B 18 0.725 -6.998 -7.008 1.00 0.00 N ATOM 584 CA VAL B 18 1.017 -6.981 -5.562 1.00 0.00 C ATOM 585 C VAL B 18 -0.122 -7.618 -4.758 1.00 0.00 C ATOM 586 O VAL B 18 0.137 -8.404 -3.845 1.00 0.00 O ATOM 587 CB VAL B 18 1.318 -5.549 -5.062 1.00 0.00 C ATOM 588 CG1 VAL B 18 1.322 -5.415 -3.529 1.00 0.00 C ATOM 589 CG2 VAL B 18 2.697 -5.092 -5.574 1.00 0.00 C ATOM 0 H VAL B 18 0.543 -6.070 -7.391 1.00 0.00 H new ATOM 0 HA VAL B 18 1.913 -7.580 -5.403 1.00 0.00 H new ATOM 0 HB VAL B 18 0.512 -4.927 -5.452 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.540 -4.383 -3.255 1.00 0.00 H new ATOM 0 HG12 VAL B 18 0.345 -5.696 -3.137 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.084 -6.071 -3.108 1.00 0.00 H new ATOM 0 HG21 VAL B 18 2.901 -4.082 -5.217 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.466 -5.770 -5.204 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.701 -5.100 -6.664 1.00 0.00 H new ATOM 599 N CYS B 19 -1.378 -7.307 -5.097 1.00 0.00 N ATOM 600 CA CYS B 19 -2.550 -7.747 -4.328 1.00 0.00 C ATOM 601 C CYS B 19 -3.033 -9.166 -4.664 1.00 0.00 C ATOM 602 O CYS B 19 -3.657 -9.816 -3.817 1.00 0.00 O ATOM 603 CB CYS B 19 -3.689 -6.742 -4.532 1.00 0.00 C ATOM 604 SG CYS B 19 -3.287 -5.040 -4.068 1.00 0.00 S ATOM 0 H CYS B 19 -1.612 -6.742 -5.913 1.00 0.00 H new ATOM 0 HA CYS B 19 -2.240 -7.785 -3.284 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -3.986 -6.758 -5.581 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -4.552 -7.068 -3.951 1.00 0.00 H new ATOM 609 N GLY B 20 -2.774 -9.651 -5.882 1.00 0.00 N ATOM 610 CA GLY B 20 -3.210 -10.966 -6.356 1.00 0.00 C ATOM 611 C GLY B 20 -4.736 -11.085 -6.414 1.00 0.00 C ATOM 612 O GLY B 20 -5.431 -10.181 -6.880 1.00 0.00 O ATOM 0 H GLY B 20 -2.244 -9.129 -6.580 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -2.795 -11.148 -7.347 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -2.812 -11.738 -5.697 1.00 0.00 H new ATOM 616 N GLU B 21 -5.261 -12.208 -5.917 1.00 0.00 N ATOM 617 CA GLU B 21 -6.696 -12.536 -5.941 1.00 0.00 C ATOM 618 C GLU B 21 -7.567 -11.617 -5.056 1.00 0.00 C ATOM 619 O GLU B 21 -8.791 -11.604 -5.215 1.00 0.00 O ATOM 620 CB GLU B 21 -6.898 -14.001 -5.508 1.00 0.00 C ATOM 621 CG GLU B 21 -6.257 -15.035 -6.444 1.00 0.00 C ATOM 622 CD GLU B 21 -6.881 -15.013 -7.848 1.00 0.00 C ATOM 623 OE1 GLU B 21 -8.004 -15.541 -8.025 1.00 0.00 O ATOM 624 OE2 GLU B 21 -6.242 -14.487 -8.790 1.00 0.00 O ATOM 0 H GLU B 21 -4.692 -12.932 -5.477 1.00 0.00 H new ATOM 0 HA GLU B 21 -7.026 -12.379 -6.968 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -6.486 -14.131 -4.507 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -7.967 -14.203 -5.442 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -5.187 -14.839 -6.521 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -6.369 -16.030 -6.014 1.00 0.00 H new ATOM 631 N ARG B 22 -6.970 -10.843 -4.134 1.00 0.00 N ATOM 632 CA ARG B 22 -7.697 -9.948 -3.217 1.00 0.00 C ATOM 633 C ARG B 22 -8.500 -8.854 -3.935 1.00 0.00 C ATOM 634 O ARG B 22 -9.610 -8.523 -3.511 1.00 0.00 O ATOM 635 CB ARG B 22 -6.707 -9.251 -2.269 1.00 0.00 C ATOM 636 CG ARG B 22 -6.166 -10.183 -1.179 1.00 0.00 C ATOM 637 CD ARG B 22 -5.180 -9.418 -0.287 1.00 0.00 C ATOM 638 NE ARG B 22 -4.840 -10.190 0.919 1.00 0.00 N ATOM 639 CZ ARG B 22 -5.509 -10.198 2.070 1.00 0.00 C ATOM 640 NH1 ARG B 22 -6.594 -9.479 2.275 1.00 0.00 N ATOM 641 NH2 ARG B 22 -5.080 -10.953 3.058 1.00 0.00 N ATOM 0 H ARG B 22 -5.959 -10.821 -4.003 1.00 0.00 H new ATOM 0 HA ARG B 22 -8.398 -10.585 -2.677 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -5.873 -8.857 -2.849 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -7.200 -8.399 -1.800 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -6.988 -10.572 -0.578 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -5.670 -11.041 -1.634 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -4.272 -9.199 -0.849 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -5.615 -8.461 0.002 1.00 0.00 H new ATOM 0 HE ARG B 22 -4.008 -10.778 0.868 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -6.957 -8.881 1.533 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -7.071 -9.520 3.176 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -4.243 -11.524 2.937 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -5.584 -10.968 3.945 1.00 0.00 H new ATOM 655 N GLY B 23 -7.914 -8.250 -4.977 1.00 0.00 N ATOM 656 CA GLY B 23 -8.347 -6.946 -5.501 1.00 0.00 C ATOM 657 C GLY B 23 -7.827 -5.782 -4.647 1.00 0.00 C ATOM 658 O GLY B 23 -7.042 -5.973 -3.713 1.00 0.00 O ATOM 0 H GLY B 23 -7.124 -8.652 -5.482 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -7.992 -6.831 -6.525 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -9.436 -6.912 -5.535 1.00 0.00 H new ATOM 662 N PHE B 24 -8.248 -4.568 -4.994 1.00 0.00 N ATOM 663 CA PHE B 24 -7.666 -3.313 -4.508 1.00 0.00 C ATOM 664 C PHE B 24 -8.604 -2.109 -4.671 1.00 0.00 C ATOM 665 O PHE B 24 -9.604 -2.156 -5.396 1.00 0.00 O ATOM 666 CB PHE B 24 -6.341 -3.081 -5.253 1.00 0.00 C ATOM 667 CG PHE B 24 -6.478 -3.069 -6.769 1.00 0.00 C ATOM 668 CD1 PHE B 24 -6.922 -1.909 -7.431 1.00 0.00 C ATOM 669 CD2 PHE B 24 -6.219 -4.236 -7.514 1.00 0.00 C ATOM 670 CE1 PHE B 24 -7.089 -1.902 -8.827 1.00 0.00 C ATOM 671 CE2 PHE B 24 -6.420 -4.239 -8.906 1.00 0.00 C ATOM 672 CZ PHE B 24 -6.839 -3.071 -9.566 1.00 0.00 C ATOM 0 H PHE B 24 -9.025 -4.423 -5.639 1.00 0.00 H new ATOM 0 HA PHE B 24 -7.496 -3.405 -3.435 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.915 -2.131 -4.929 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -5.634 -3.861 -4.968 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -7.136 -1.017 -6.862 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -5.866 -5.128 -7.017 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -7.408 -1.001 -9.330 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -6.251 -5.144 -9.471 1.00 0.00 H new ATOM 0 HZ PHE B 24 -6.969 -3.072 -10.638 1.00 0.00 H new ATOM 682 N PHE B 25 -8.246 -1.022 -3.984 1.00 0.00 N ATOM 683 CA PHE B 25 -9.002 0.231 -3.924 1.00 0.00 C ATOM 684 C PHE B 25 -8.455 1.320 -4.868 1.00 0.00 C ATOM 685 O PHE B 25 -9.235 2.125 -5.376 1.00 0.00 O ATOM 686 CB PHE B 25 -8.963 0.703 -2.463 1.00 0.00 C ATOM 687 CG PHE B 25 -9.573 -0.274 -1.470 1.00 0.00 C ATOM 688 CD1 PHE B 25 -10.926 -0.644 -1.586 1.00 0.00 C ATOM 689 CD2 PHE B 25 -8.783 -0.829 -0.444 1.00 0.00 C ATOM 690 CE1 PHE B 25 -11.482 -1.578 -0.689 1.00 0.00 C ATOM 691 CE2 PHE B 25 -9.342 -1.751 0.458 1.00 0.00 C ATOM 692 CZ PHE B 25 -10.687 -2.132 0.330 1.00 0.00 C ATOM 0 H PHE B 25 -7.388 -0.989 -3.433 1.00 0.00 H new ATOM 0 HA PHE B 25 -10.022 0.051 -4.263 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.926 0.888 -2.182 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -9.489 1.655 -2.387 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -11.539 -0.212 -2.363 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.745 -0.545 -0.350 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -12.518 -1.868 -0.784 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.736 -2.166 1.250 1.00 0.00 H new ATOM 0 HZ PHE B 25 -11.112 -2.851 1.015 1.00 0.00 H new