USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=9 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 Set 1.1: A 12 SER OG : rot 180:sc= 0 USER MOD Set 1.2: B 3 ASN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 8 THR OG1 : rot 127:sc= 0.772 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0406 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0344 K(o=-0.034,f=-0.58) USER MOD Single : A 18 ASN : amide:sc= 0.287 X(o=0.29,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc=-0.00376 K(o=-0.0038,f=-1.3) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HE2:sc= 1 K(o=1,f=-3.1!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -2.417 7.322 -6.429 1.00 0.00 N ATOM 30 CA VAL A 3 -2.319 7.913 -7.784 1.00 0.00 C ATOM 31 C VAL A 3 -1.542 9.238 -7.780 1.00 0.00 C ATOM 32 O VAL A 3 -0.762 9.499 -8.693 1.00 0.00 O ATOM 33 CB VAL A 3 -3.722 8.095 -8.413 1.00 0.00 C ATOM 34 CG1 VAL A 3 -3.711 8.881 -9.736 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.381 6.734 -8.682 1.00 0.00 C ATOM 0 HA VAL A 3 -1.756 7.212 -8.400 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.287 8.670 -7.680 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.729 8.968 -10.116 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -3.302 9.877 -9.564 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.095 8.356 -10.466 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.366 6.887 -9.124 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.761 6.159 -9.369 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.485 6.189 -7.744 1.00 0.00 H new ATOM 45 N GLU A 4 -1.706 10.053 -6.735 1.00 0.00 N ATOM 46 CA GLU A 4 -1.041 11.347 -6.558 1.00 0.00 C ATOM 47 C GLU A 4 0.361 11.247 -5.934 1.00 0.00 C ATOM 48 O GLU A 4 1.061 12.254 -5.823 1.00 0.00 O ATOM 49 CB GLU A 4 -1.968 12.270 -5.736 1.00 0.00 C ATOM 50 CG GLU A 4 -1.908 12.136 -4.199 1.00 0.00 C ATOM 51 CD GLU A 4 -2.083 10.714 -3.640 1.00 0.00 C ATOM 52 OE1 GLU A 4 -2.826 9.898 -4.229 1.00 0.00 O ATOM 53 OE2 GLU A 4 -1.493 10.420 -2.579 1.00 0.00 O ATOM 0 H GLU A 4 -2.328 9.822 -5.961 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.869 11.771 -7.547 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.734 13.303 -5.995 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.995 12.087 -6.052 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.948 12.524 -3.857 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.681 12.772 -3.768 1.00 0.00 H new ATOM 60 N GLN A 5 0.770 10.049 -5.512 1.00 0.00 N ATOM 61 CA GLN A 5 2.060 9.781 -4.876 1.00 0.00 C ATOM 62 C GLN A 5 2.986 9.047 -5.852 1.00 0.00 C ATOM 63 O GLN A 5 4.059 9.548 -6.183 1.00 0.00 O ATOM 64 CB GLN A 5 1.789 8.968 -3.597 1.00 0.00 C ATOM 65 CG GLN A 5 3.055 8.644 -2.788 1.00 0.00 C ATOM 66 CD GLN A 5 2.756 7.927 -1.467 1.00 0.00 C ATOM 67 OE1 GLN A 5 1.616 7.726 -1.062 1.00 0.00 O ATOM 68 NE2 GLN A 5 3.770 7.519 -0.733 1.00 0.00 N ATOM 0 H GLN A 5 0.194 9.213 -5.607 1.00 0.00 H new ATOM 0 HA GLN A 5 2.569 10.706 -4.606 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.097 9.524 -2.964 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.294 8.036 -3.868 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.715 8.021 -3.391 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.592 9.569 -2.579 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.726 7.676 -1.052 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.599 7.046 0.154 1.00 0.00 H new ATOM 77 N CYS A 6 2.549 7.888 -6.359 1.00 0.00 N ATOM 78 CA CYS A 6 3.310 7.034 -7.275 1.00 0.00 C ATOM 79 C CYS A 6 3.561 7.664 -8.647 1.00 0.00 C ATOM 80 O CYS A 6 4.561 7.351 -9.294 1.00 0.00 O ATOM 81 CB CYS A 6 2.538 5.720 -7.454 1.00 0.00 C ATOM 82 SG CYS A 6 2.498 4.616 -6.023 1.00 0.00 S ATOM 0 H CYS A 6 1.629 7.509 -6.136 1.00 0.00 H new ATOM 0 HA CYS A 6 4.293 6.876 -6.831 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.511 5.961 -7.730 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.974 5.178 -8.293 1.00 0.00 H new ATOM 87 N CYS A 7 2.679 8.553 -9.108 1.00 0.00 N ATOM 88 CA CYS A 7 2.859 9.228 -10.398 1.00 0.00 C ATOM 89 C CYS A 7 3.845 10.405 -10.265 1.00 0.00 C ATOM 90 O CYS A 7 4.745 10.577 -11.093 1.00 0.00 O ATOM 91 CB CYS A 7 1.483 9.670 -10.919 1.00 0.00 C ATOM 92 SG CYS A 7 1.405 10.066 -12.686 1.00 0.00 S ATOM 0 H CYS A 7 1.832 8.823 -8.608 1.00 0.00 H new ATOM 0 HA CYS A 7 3.298 8.543 -11.124 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.764 8.878 -10.710 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.165 10.546 -10.354 1.00 0.00 H new ATOM 97 N THR A 8 3.693 11.175 -9.180 1.00 0.00 N ATOM 98 CA THR A 8 4.403 12.428 -8.865 1.00 0.00 C ATOM 99 C THR A 8 5.828 12.195 -8.364 1.00 0.00 C ATOM 100 O THR A 8 6.716 12.999 -8.644 1.00 0.00 O ATOM 101 CB THR A 8 3.597 13.192 -7.807 1.00 0.00 C ATOM 102 OG1 THR A 8 2.252 13.266 -8.221 1.00 0.00 O ATOM 103 CG2 THR A 8 4.085 14.623 -7.581 1.00 0.00 C ATOM 0 H THR A 8 3.027 10.925 -8.448 1.00 0.00 H new ATOM 0 HA THR A 8 4.489 13.005 -9.786 1.00 0.00 H new ATOM 0 HB THR A 8 3.720 12.644 -6.873 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.671 12.931 -7.507 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.469 15.102 -6.820 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.123 14.605 -7.249 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.012 15.184 -8.513 1.00 0.00 H new ATOM 111 N SER A 9 6.067 11.102 -7.641 1.00 0.00 N ATOM 112 CA SER A 9 7.372 10.739 -7.074 1.00 0.00 C ATOM 113 C SER A 9 7.567 9.207 -7.061 1.00 0.00 C ATOM 114 O SER A 9 6.747 8.452 -7.590 1.00 0.00 O ATOM 115 CB SER A 9 7.497 11.348 -5.667 1.00 0.00 C ATOM 116 OG SER A 9 8.841 11.310 -5.195 1.00 0.00 O ATOM 0 H SER A 9 5.338 10.422 -7.425 1.00 0.00 H new ATOM 0 HA SER A 9 8.166 11.146 -7.700 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.146 12.380 -5.684 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.853 10.804 -4.976 1.00 0.00 H new ATOM 0 HG SER A 9 8.885 11.706 -4.300 1.00 0.00 H new ATOM 122 N ILE A 10 8.652 8.716 -6.455 1.00 0.00 N ATOM 123 CA ILE A 10 8.898 7.276 -6.286 1.00 0.00 C ATOM 124 C ILE A 10 7.984 6.705 -5.190 1.00 0.00 C ATOM 125 O ILE A 10 7.887 7.262 -4.094 1.00 0.00 O ATOM 126 CB ILE A 10 10.398 7.011 -6.006 1.00 0.00 C ATOM 127 CG1 ILE A 10 11.234 7.382 -7.257 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.642 5.539 -5.607 1.00 0.00 C ATOM 129 CD1 ILE A 10 12.745 7.181 -7.106 1.00 0.00 C ATOM 0 H ILE A 10 9.388 9.305 -6.066 1.00 0.00 H new ATOM 0 HA ILE A 10 8.652 6.757 -7.212 1.00 0.00 H new ATOM 0 HB ILE A 10 10.709 7.634 -5.168 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.885 6.785 -8.099 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.044 8.426 -7.506 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.704 5.385 -5.417 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.075 5.308 -4.705 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.319 4.884 -6.417 1.00 0.00 H new ATOM 0 HD11 ILE A 10 13.244 7.467 -8.032 1.00 0.00 H new ATOM 0 HD12 ILE A 10 13.114 7.800 -6.288 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.953 6.133 -6.891 1.00 0.00 H new ATOM 141 N CYS A 11 7.360 5.556 -5.466 1.00 0.00 N ATOM 142 CA CYS A 11 6.689 4.708 -4.476 1.00 0.00 C ATOM 143 C CYS A 11 7.168 3.249 -4.579 1.00 0.00 C ATOM 144 O CYS A 11 7.935 2.883 -5.478 1.00 0.00 O ATOM 145 CB CYS A 11 5.167 4.852 -4.624 1.00 0.00 C ATOM 146 SG CYS A 11 4.403 3.896 -5.957 1.00 0.00 S ATOM 0 H CYS A 11 7.306 5.179 -6.412 1.00 0.00 H new ATOM 0 HA CYS A 11 6.955 5.038 -3.472 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.702 4.560 -3.682 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.936 5.906 -4.781 1.00 0.00 H new ATOM 151 N SER A 12 6.740 2.409 -3.644 1.00 0.00 N ATOM 152 CA SER A 12 7.264 1.046 -3.469 1.00 0.00 C ATOM 153 C SER A 12 6.135 0.011 -3.548 1.00 0.00 C ATOM 154 O SER A 12 5.018 0.277 -3.097 1.00 0.00 O ATOM 155 CB SER A 12 7.943 0.929 -2.092 1.00 0.00 C ATOM 156 OG SER A 12 8.803 2.030 -1.819 1.00 0.00 O ATOM 0 H SER A 12 6.010 2.652 -2.974 1.00 0.00 H new ATOM 0 HA SER A 12 7.982 0.852 -4.266 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.179 0.866 -1.317 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.517 0.003 -2.050 1.00 0.00 H new ATOM 0 HG SER A 12 9.211 1.915 -0.935 1.00 0.00 H new ATOM 162 N LEU A 13 6.411 -1.210 -4.026 1.00 0.00 N ATOM 163 CA LEU A 13 5.434 -2.310 -4.008 1.00 0.00 C ATOM 164 C LEU A 13 4.973 -2.644 -2.577 1.00 0.00 C ATOM 165 O LEU A 13 3.804 -2.944 -2.347 1.00 0.00 O ATOM 166 CB LEU A 13 6.042 -3.547 -4.686 1.00 0.00 C ATOM 167 CG LEU A 13 6.432 -3.394 -6.175 1.00 0.00 C ATOM 168 CD1 LEU A 13 6.802 -4.774 -6.734 1.00 0.00 C ATOM 169 CD2 LEU A 13 5.327 -2.782 -7.050 1.00 0.00 C ATOM 0 H LEU A 13 7.311 -1.463 -4.434 1.00 0.00 H new ATOM 0 HA LEU A 13 4.550 -1.991 -4.561 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.932 -3.839 -4.128 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.329 -4.367 -4.602 1.00 0.00 H new ATOM 0 HG LEU A 13 7.274 -2.702 -6.208 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.079 -4.679 -7.784 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.643 -5.181 -6.172 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.947 -5.444 -6.644 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.677 -2.708 -8.079 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.441 -3.416 -7.013 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.078 -1.788 -6.679 1.00 0.00 H new ATOM 181 N TYR A 14 5.864 -2.490 -1.598 1.00 0.00 N ATOM 182 CA TYR A 14 5.550 -2.593 -0.169 1.00 0.00 C ATOM 183 C TYR A 14 4.499 -1.567 0.309 1.00 0.00 C ATOM 184 O TYR A 14 3.747 -1.837 1.247 1.00 0.00 O ATOM 185 CB TYR A 14 6.861 -2.420 0.609 1.00 0.00 C ATOM 186 CG TYR A 14 6.721 -2.557 2.115 1.00 0.00 C ATOM 187 CD1 TYR A 14 6.468 -3.821 2.685 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.826 -1.423 2.944 1.00 0.00 C ATOM 189 CE1 TYR A 14 6.324 -3.956 4.080 1.00 0.00 C ATOM 190 CE2 TYR A 14 6.676 -1.548 4.340 1.00 0.00 C ATOM 191 CZ TYR A 14 6.427 -2.817 4.911 1.00 0.00 C ATOM 192 OH TYR A 14 6.280 -2.935 6.257 1.00 0.00 O ATOM 0 H TYR A 14 6.847 -2.285 -1.778 1.00 0.00 H new ATOM 0 HA TYR A 14 5.102 -3.570 0.013 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.580 -3.159 0.255 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.276 -1.438 0.383 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.384 -4.690 2.049 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.022 -0.454 2.508 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.135 -4.927 4.513 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.751 -0.676 4.972 1.00 0.00 H new ATOM 0 HH TYR A 14 6.382 -2.055 6.676 1.00 0.00 H new ATOM 202 N GLN A 15 4.416 -0.403 -0.350 1.00 0.00 N ATOM 203 CA GLN A 15 3.396 0.617 -0.092 1.00 0.00 C ATOM 204 C GLN A 15 2.109 0.302 -0.864 1.00 0.00 C ATOM 205 O GLN A 15 1.032 0.484 -0.304 1.00 0.00 O ATOM 206 CB GLN A 15 3.921 2.023 -0.442 1.00 0.00 C ATOM 207 CG GLN A 15 5.110 2.485 0.426 1.00 0.00 C ATOM 208 CD GLN A 15 4.795 2.668 1.915 1.00 0.00 C ATOM 209 OE1 GLN A 15 3.654 2.680 2.362 1.00 0.00 O ATOM 210 NE2 GLN A 15 5.802 2.817 2.754 1.00 0.00 N ATOM 0 H GLN A 15 5.068 -0.142 -1.090 1.00 0.00 H new ATOM 0 HA GLN A 15 3.164 0.604 0.973 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.223 2.036 -1.489 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.107 2.740 -0.336 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.916 1.758 0.328 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.483 3.430 0.031 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.761 2.810 2.406 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.622 2.939 3.751 1.00 0.00 H new ATOM 219 N LEU A 16 2.184 -0.240 -2.091 1.00 0.00 N ATOM 220 CA LEU A 16 0.997 -0.723 -2.818 1.00 0.00 C ATOM 221 C LEU A 16 0.265 -1.845 -2.060 1.00 0.00 C ATOM 222 O LEU A 16 -0.959 -1.930 -2.137 1.00 0.00 O ATOM 223 CB LEU A 16 1.371 -1.184 -4.241 1.00 0.00 C ATOM 224 CG LEU A 16 1.979 -0.111 -5.169 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.117 -0.703 -6.578 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.132 1.164 -5.249 1.00 0.00 C ATOM 0 H LEU A 16 3.059 -0.355 -2.603 1.00 0.00 H new ATOM 0 HA LEU A 16 0.309 0.119 -2.894 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.081 -2.007 -4.159 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.475 -1.582 -4.718 1.00 0.00 H new ATOM 0 HG LEU A 16 2.946 0.170 -4.752 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.546 0.044 -7.246 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.769 -1.576 -6.544 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.135 -0.998 -6.946 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.613 1.879 -5.917 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.141 0.919 -5.632 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.039 1.602 -4.255 1.00 0.00 H new ATOM 238 N GLU A 17 0.990 -2.660 -1.290 1.00 0.00 N ATOM 239 CA GLU A 17 0.427 -3.722 -0.446 1.00 0.00 C ATOM 240 C GLU A 17 -0.575 -3.203 0.613 1.00 0.00 C ATOM 241 O GLU A 17 -1.510 -3.915 0.982 1.00 0.00 O ATOM 242 CB GLU A 17 1.575 -4.507 0.209 1.00 0.00 C ATOM 243 CG GLU A 17 1.123 -5.859 0.776 1.00 0.00 C ATOM 244 CD GLU A 17 2.309 -6.640 1.360 1.00 0.00 C ATOM 245 OE1 GLU A 17 2.959 -7.408 0.611 1.00 0.00 O ATOM 246 OE2 GLU A 17 2.587 -6.510 2.576 1.00 0.00 O ATOM 0 H GLU A 17 2.007 -2.600 -1.233 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.154 -4.381 -1.091 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.362 -4.672 -0.526 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.008 -3.908 1.011 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.373 -5.699 1.550 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.649 -6.446 -0.011 1.00 0.00 H new ATOM 253 N ASN A 18 -0.443 -1.950 1.060 1.00 0.00 N ATOM 254 CA ASN A 18 -1.401 -1.305 1.967 1.00 0.00 C ATOM 255 C ASN A 18 -2.795 -1.091 1.325 1.00 0.00 C ATOM 256 O ASN A 18 -3.801 -0.996 2.028 1.00 0.00 O ATOM 257 CB ASN A 18 -0.794 0.026 2.433 1.00 0.00 C ATOM 258 CG ASN A 18 -1.678 0.773 3.425 1.00 0.00 C ATOM 259 OD1 ASN A 18 -1.825 0.374 4.573 1.00 0.00 O ATOM 260 ND2 ASN A 18 -2.282 1.874 3.012 1.00 0.00 N ATOM 0 H ASN A 18 0.339 -1.348 0.801 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.574 -1.965 2.817 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.176 -0.165 2.892 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.616 0.661 1.565 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.877 2.400 3.652 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.153 2.198 2.053 1.00 0.00 H new ATOM 267 N TYR A 19 -2.860 -1.021 -0.007 1.00 0.00 N ATOM 268 CA TYR A 19 -4.063 -0.745 -0.800 1.00 0.00 C ATOM 269 C TYR A 19 -4.712 -2.015 -1.390 1.00 0.00 C ATOM 270 O TYR A 19 -5.704 -1.931 -2.117 1.00 0.00 O ATOM 271 CB TYR A 19 -3.698 0.293 -1.870 1.00 0.00 C ATOM 272 CG TYR A 19 -3.324 1.645 -1.282 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.017 1.866 -0.816 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.287 2.665 -1.157 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.668 3.083 -0.203 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.945 3.895 -0.559 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.636 4.103 -0.066 1.00 0.00 C ATOM 278 OH TYR A 19 -2.306 5.282 0.534 1.00 0.00 O ATOM 0 H TYR A 19 -2.036 -1.162 -0.591 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.836 -0.339 -0.147 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.864 -0.082 -2.463 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.541 0.419 -2.549 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.272 1.093 -0.930 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.291 2.504 -1.521 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.663 3.237 0.162 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.683 4.679 -0.477 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.087 5.873 0.545 1.00 0.00 H new ATOM 288 N CYS A 20 -4.197 -3.202 -1.047 1.00 0.00 N ATOM 289 CA CYS A 20 -4.907 -4.471 -1.241 1.00 0.00 C ATOM 290 C CYS A 20 -6.195 -4.549 -0.394 1.00 0.00 C ATOM 291 O CYS A 20 -6.304 -3.923 0.666 1.00 0.00 O ATOM 292 CB CYS A 20 -3.998 -5.660 -0.902 1.00 0.00 C ATOM 293 SG CYS A 20 -2.389 -5.757 -1.735 1.00 0.00 S ATOM 0 H CYS A 20 -3.274 -3.309 -0.626 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.189 -4.517 -2.293 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.819 -5.649 0.173 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.546 -6.575 -1.124 1.00 0.00 H new ATOM 352 N ASN B 3 11.344 -0.114 -6.269 1.00 0.00 N ATOM 353 CA ASN B 3 10.734 1.208 -6.071 1.00 0.00 C ATOM 354 C ASN B 3 10.808 2.016 -7.379 1.00 0.00 C ATOM 355 O ASN B 3 11.851 2.034 -8.040 1.00 0.00 O ATOM 356 CB ASN B 3 11.460 1.945 -4.931 1.00 0.00 C ATOM 357 CG ASN B 3 11.535 1.190 -3.599 1.00 0.00 C ATOM 358 OD1 ASN B 3 10.870 0.191 -3.349 1.00 0.00 O ATOM 359 ND2 ASN B 3 12.381 1.653 -2.694 1.00 0.00 N ATOM 0 HA ASN B 3 9.685 1.091 -5.797 1.00 0.00 H new ATOM 0 HB2 ASN B 3 12.475 2.172 -5.257 1.00 0.00 H new ATOM 0 HB3 ASN B 3 10.959 2.898 -4.761 1.00 0.00 H new ATOM 0 HD21 ASN B 3 12.477 1.179 -1.796 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.938 2.484 -2.894 1.00 0.00 H new ATOM 366 N GLN B 4 9.708 2.656 -7.788 1.00 0.00 N ATOM 367 CA GLN B 4 9.541 3.264 -9.117 1.00 0.00 C ATOM 368 C GLN B 4 8.572 4.463 -9.091 1.00 0.00 C ATOM 369 O GLN B 4 7.774 4.612 -8.165 1.00 0.00 O ATOM 370 CB GLN B 4 8.992 2.207 -10.105 1.00 0.00 C ATOM 371 CG GLN B 4 9.898 0.992 -10.364 1.00 0.00 C ATOM 372 CD GLN B 4 9.314 0.061 -11.427 1.00 0.00 C ATOM 373 OE1 GLN B 4 8.693 -0.953 -11.137 1.00 0.00 O ATOM 374 NE2 GLN B 4 9.480 0.362 -12.700 1.00 0.00 N ATOM 0 H GLN B 4 8.888 2.770 -7.192 1.00 0.00 H new ATOM 0 HA GLN B 4 10.520 3.623 -9.434 1.00 0.00 H new ATOM 0 HB2 GLN B 4 8.035 1.848 -9.727 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.794 2.698 -11.058 1.00 0.00 H new ATOM 0 HG2 GLN B 4 10.882 1.335 -10.683 1.00 0.00 H new ATOM 0 HG3 GLN B 4 10.038 0.439 -9.435 1.00 0.00 H new ATOM 0 HE21 GLN B 4 9.995 1.203 -12.962 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.094 -0.246 -13.422 1.00 0.00 H new ATOM 383 N HIS B 5 8.571 5.280 -10.151 1.00 0.00 N ATOM 384 CA HIS B 5 7.370 6.019 -10.551 1.00 0.00 C ATOM 385 C HIS B 5 6.414 5.051 -11.271 1.00 0.00 C ATOM 386 O HIS B 5 6.842 4.259 -12.118 1.00 0.00 O ATOM 387 CB HIS B 5 7.712 7.182 -11.497 1.00 0.00 C ATOM 388 CG HIS B 5 8.255 8.419 -10.833 1.00 0.00 C ATOM 389 ND1 HIS B 5 7.634 9.651 -10.791 1.00 0.00 N ATOM 390 CD2 HIS B 5 9.514 8.583 -10.314 1.00 0.00 C ATOM 391 CE1 HIS B 5 8.506 10.530 -10.277 1.00 0.00 C ATOM 392 NE2 HIS B 5 9.664 9.927 -9.951 1.00 0.00 N ATOM 0 H HIS B 5 9.384 5.445 -10.744 1.00 0.00 H new ATOM 0 HA HIS B 5 6.906 6.435 -9.657 1.00 0.00 H new ATOM 0 HB2 HIS B 5 8.443 6.832 -12.226 1.00 0.00 H new ATOM 0 HB3 HIS B 5 6.813 7.453 -12.051 1.00 0.00 H new ATOM 0 HD1 HIS B 5 6.683 9.856 -11.096 1.00 0.00 H new ATOM 0 HD2 HIS B 5 10.260 7.810 -10.204 1.00 0.00 H new ATOM 0 HE1 HIS B 5 8.306 11.583 -10.142 1.00 0.00 H new ATOM 400 N LEU B 6 5.120 5.131 -10.968 1.00 0.00 N ATOM 401 CA LEU B 6 4.068 4.257 -11.487 1.00 0.00 C ATOM 402 C LEU B 6 2.789 5.082 -11.637 1.00 0.00 C ATOM 403 O LEU B 6 2.373 5.761 -10.703 1.00 0.00 O ATOM 404 CB LEU B 6 3.857 3.084 -10.507 1.00 0.00 C ATOM 405 CG LEU B 6 4.952 2.002 -10.488 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.716 1.060 -9.300 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.984 1.199 -11.798 1.00 0.00 C ATOM 0 H LEU B 6 4.760 5.837 -10.326 1.00 0.00 H new ATOM 0 HA LEU B 6 4.345 3.847 -12.458 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.763 3.492 -9.501 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.908 2.605 -10.747 1.00 0.00 H new ATOM 0 HG LEU B 6 5.917 2.498 -10.385 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.490 0.293 -9.285 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.751 1.630 -8.371 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.739 0.587 -9.399 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.770 0.446 -11.744 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.022 0.709 -11.948 1.00 0.00 H new ATOM 0 HD23 LEU B 6 5.183 1.872 -12.632 1.00 0.00 H new ATOM 419 N CYS B 7 2.151 5.032 -12.806 1.00 0.00 N ATOM 420 CA CYS B 7 0.967 5.840 -13.110 1.00 0.00 C ATOM 421 C CYS B 7 0.024 5.121 -14.075 1.00 0.00 C ATOM 422 O CYS B 7 0.439 4.241 -14.834 1.00 0.00 O ATOM 423 CB CYS B 7 1.430 7.197 -13.653 1.00 0.00 C ATOM 424 SG CYS B 7 0.254 8.560 -13.451 1.00 0.00 S ATOM 0 H CYS B 7 2.442 4.427 -13.574 1.00 0.00 H new ATOM 0 HA CYS B 7 0.390 6.000 -12.199 1.00 0.00 H new ATOM 0 HB2 CYS B 7 2.362 7.468 -13.157 1.00 0.00 H new ATOM 0 HB3 CYS B 7 1.653 7.087 -14.714 1.00 0.00 H new ATOM 429 N GLY B 8 -1.259 5.477 -14.011 1.00 0.00 N ATOM 430 CA GLY B 8 -2.327 4.967 -14.882 1.00 0.00 C ATOM 431 C GLY B 8 -2.380 3.440 -14.933 1.00 0.00 C ATOM 432 O GLY B 8 -2.360 2.760 -13.903 1.00 0.00 O ATOM 0 H GLY B 8 -1.599 6.153 -13.327 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.287 5.347 -14.531 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.181 5.354 -15.891 1.00 0.00 H new ATOM 436 N SER B 9 -2.407 2.894 -16.146 1.00 0.00 N ATOM 437 CA SER B 9 -2.473 1.448 -16.401 1.00 0.00 C ATOM 438 C SER B 9 -1.306 0.679 -15.764 1.00 0.00 C ATOM 439 O SER B 9 -1.500 -0.425 -15.263 1.00 0.00 O ATOM 440 CB SER B 9 -2.493 1.188 -17.914 1.00 0.00 C ATOM 441 OG SER B 9 -3.541 1.915 -18.549 1.00 0.00 O ATOM 0 H SER B 9 -2.383 3.451 -17.000 1.00 0.00 H new ATOM 0 HA SER B 9 -3.391 1.084 -15.940 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.535 1.474 -18.347 1.00 0.00 H new ATOM 0 HB3 SER B 9 -2.622 0.122 -18.101 1.00 0.00 H new ATOM 0 HG SER B 9 -3.529 1.732 -19.512 1.00 0.00 H new ATOM 447 N HIS B 10 -0.105 1.263 -15.703 1.00 0.00 N ATOM 448 CA HIS B 10 1.053 0.619 -15.069 1.00 0.00 C ATOM 449 C HIS B 10 0.984 0.636 -13.530 1.00 0.00 C ATOM 450 O HIS B 10 1.463 -0.303 -12.892 1.00 0.00 O ATOM 451 CB HIS B 10 2.338 1.266 -15.597 1.00 0.00 C ATOM 452 CG HIS B 10 2.627 0.904 -17.036 1.00 0.00 C ATOM 453 ND1 HIS B 10 2.746 -0.370 -17.554 1.00 0.00 N ATOM 454 CD2 HIS B 10 2.808 1.776 -18.075 1.00 0.00 C ATOM 455 CE1 HIS B 10 2.996 -0.264 -18.867 1.00 0.00 C ATOM 456 NE2 HIS B 10 3.045 1.030 -19.240 1.00 0.00 N ATOM 0 H HIS B 10 0.092 2.187 -16.087 1.00 0.00 H new ATOM 0 HA HIS B 10 1.047 -0.437 -15.339 1.00 0.00 H new ATOM 0 HB2 HIS B 10 2.257 2.349 -15.509 1.00 0.00 H new ATOM 0 HB3 HIS B 10 3.177 0.958 -14.974 1.00 0.00 H new ATOM 0 HD1 HIS B 10 2.659 -1.240 -17.029 1.00 0.00 H new ATOM 0 HD2 HIS B 10 2.774 2.853 -18.010 1.00 0.00 H new ATOM 0 HE1 HIS B 10 3.139 -1.101 -19.534 1.00 0.00 H new ATOM 464 N LEU B 11 0.330 1.634 -12.919 1.00 0.00 N ATOM 465 CA LEU B 11 0.013 1.608 -11.487 1.00 0.00 C ATOM 466 C LEU B 11 -1.074 0.570 -11.182 1.00 0.00 C ATOM 467 O LEU B 11 -0.918 -0.193 -10.233 1.00 0.00 O ATOM 468 CB LEU B 11 -0.366 3.026 -11.031 1.00 0.00 C ATOM 469 CG LEU B 11 -0.681 3.177 -9.527 1.00 0.00 C ATOM 470 CD1 LEU B 11 0.484 2.740 -8.628 1.00 0.00 C ATOM 471 CD2 LEU B 11 -1.011 4.644 -9.233 1.00 0.00 C ATOM 0 H LEU B 11 0.009 2.474 -13.400 1.00 0.00 H new ATOM 0 HA LEU B 11 0.889 1.296 -10.918 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.452 3.701 -11.283 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.236 3.352 -11.601 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.527 2.526 -9.305 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.205 2.869 -7.582 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.715 1.691 -8.816 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.361 3.349 -8.847 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.235 4.761 -8.173 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.157 5.269 -9.495 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.876 4.947 -9.822 1.00 0.00 H new ATOM 483 N VAL B 12 -2.124 0.483 -12.009 1.00 0.00 N ATOM 484 CA VAL B 12 -3.147 -0.583 -11.905 1.00 0.00 C ATOM 485 C VAL B 12 -2.521 -1.981 -12.061 1.00 0.00 C ATOM 486 O VAL B 12 -2.852 -2.884 -11.299 1.00 0.00 O ATOM 487 CB VAL B 12 -4.298 -0.400 -12.928 1.00 0.00 C ATOM 488 CG1 VAL B 12 -5.300 -1.570 -12.920 1.00 0.00 C ATOM 489 CG2 VAL B 12 -5.094 0.885 -12.658 1.00 0.00 C ATOM 0 H VAL B 12 -2.294 1.143 -12.768 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.574 -0.499 -10.906 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.805 -0.353 -13.899 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.082 -1.384 -13.656 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.780 -2.496 -13.168 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -5.748 -1.659 -11.930 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -5.892 0.980 -13.394 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.526 0.842 -11.658 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.430 1.746 -12.730 1.00 0.00 H new ATOM 499 N GLU B 13 -1.598 -2.146 -13.014 1.00 0.00 N ATOM 500 CA GLU B 13 -0.843 -3.378 -13.262 1.00 0.00 C ATOM 501 C GLU B 13 0.018 -3.772 -12.056 1.00 0.00 C ATOM 502 O GLU B 13 -0.041 -4.911 -11.598 1.00 0.00 O ATOM 503 CB GLU B 13 0.022 -3.154 -14.513 1.00 0.00 C ATOM 504 CG GLU B 13 0.915 -4.322 -14.937 1.00 0.00 C ATOM 505 CD GLU B 13 1.651 -3.989 -16.248 1.00 0.00 C ATOM 506 OE1 GLU B 13 2.288 -2.913 -16.341 1.00 0.00 O ATOM 507 OE2 GLU B 13 1.595 -4.802 -17.202 1.00 0.00 O ATOM 0 H GLU B 13 -1.347 -1.396 -13.658 1.00 0.00 H new ATOM 0 HA GLU B 13 -1.534 -4.205 -13.423 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -0.637 -2.908 -15.345 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.656 -2.284 -14.340 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.639 -4.538 -14.151 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.311 -5.220 -15.070 1.00 0.00 H new ATOM 514 N ALA B 14 0.789 -2.831 -11.501 1.00 0.00 N ATOM 515 CA ALA B 14 1.650 -3.091 -10.343 1.00 0.00 C ATOM 516 C ALA B 14 0.829 -3.458 -9.093 1.00 0.00 C ATOM 517 O ALA B 14 1.130 -4.445 -8.412 1.00 0.00 O ATOM 518 CB ALA B 14 2.536 -1.859 -10.113 1.00 0.00 C ATOM 0 H ALA B 14 0.834 -1.870 -11.841 1.00 0.00 H new ATOM 0 HA ALA B 14 2.283 -3.955 -10.543 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.185 -2.033 -9.255 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.146 -1.679 -10.998 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.907 -0.989 -9.923 1.00 0.00 H new ATOM 524 N LEU B 15 -0.243 -2.703 -8.830 1.00 0.00 N ATOM 525 CA LEU B 15 -1.174 -2.965 -7.737 1.00 0.00 C ATOM 526 C LEU B 15 -1.818 -4.351 -7.889 1.00 0.00 C ATOM 527 O LEU B 15 -1.797 -5.142 -6.951 1.00 0.00 O ATOM 528 CB LEU B 15 -2.197 -1.817 -7.727 1.00 0.00 C ATOM 529 CG LEU B 15 -3.194 -1.851 -6.558 1.00 0.00 C ATOM 530 CD1 LEU B 15 -2.515 -1.689 -5.191 1.00 0.00 C ATOM 531 CD2 LEU B 15 -4.202 -0.716 -6.756 1.00 0.00 C ATOM 0 H LEU B 15 -0.488 -1.881 -9.382 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.663 -2.992 -6.775 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.658 -0.870 -7.699 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -2.755 -1.839 -8.663 1.00 0.00 H new ATOM 0 HG LEU B 15 -3.680 -2.827 -6.559 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.269 -1.721 -4.404 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.800 -2.498 -5.042 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.993 -0.733 -5.155 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -4.921 -0.721 -5.937 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.676 0.239 -6.772 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -4.728 -0.857 -7.700 1.00 0.00 H new ATOM 543 N TYR B 16 -2.291 -4.706 -9.086 1.00 0.00 N ATOM 544 CA TYR B 16 -2.792 -6.048 -9.402 1.00 0.00 C ATOM 545 C TYR B 16 -1.741 -7.154 -9.187 1.00 0.00 C ATOM 546 O TYR B 16 -2.069 -8.214 -8.658 1.00 0.00 O ATOM 547 CB TYR B 16 -3.312 -6.071 -10.849 1.00 0.00 C ATOM 548 CG TYR B 16 -3.623 -7.460 -11.382 1.00 0.00 C ATOM 549 CD1 TYR B 16 -4.642 -8.235 -10.794 1.00 0.00 C ATOM 550 CD2 TYR B 16 -2.848 -8.001 -12.429 1.00 0.00 C ATOM 551 CE1 TYR B 16 -4.894 -9.541 -11.255 1.00 0.00 C ATOM 552 CE2 TYR B 16 -3.093 -9.309 -12.891 1.00 0.00 C ATOM 553 CZ TYR B 16 -4.119 -10.085 -12.305 1.00 0.00 C ATOM 554 OH TYR B 16 -4.357 -11.348 -12.761 1.00 0.00 O ATOM 0 H TYR B 16 -2.338 -4.061 -9.875 1.00 0.00 H new ATOM 0 HA TYR B 16 -3.604 -6.264 -8.708 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -4.214 -5.462 -10.908 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.570 -5.604 -11.497 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -5.232 -7.826 -9.987 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.064 -7.410 -12.878 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -5.681 -10.129 -10.806 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.497 -9.719 -13.693 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.731 -11.558 -13.486 1.00 0.00 H new ATOM 564 N LEU B 17 -0.477 -6.914 -9.542 1.00 0.00 N ATOM 565 CA LEU B 17 0.616 -7.876 -9.345 1.00 0.00 C ATOM 566 C LEU B 17 0.983 -8.072 -7.864 1.00 0.00 C ATOM 567 O LEU B 17 1.356 -9.181 -7.476 1.00 0.00 O ATOM 568 CB LEU B 17 1.839 -7.460 -10.190 1.00 0.00 C ATOM 569 CG LEU B 17 1.673 -7.707 -11.704 1.00 0.00 C ATOM 570 CD1 LEU B 17 2.800 -6.994 -12.463 1.00 0.00 C ATOM 571 CD2 LEU B 17 1.691 -9.204 -12.055 1.00 0.00 C ATOM 0 H LEU B 17 -0.178 -6.041 -9.977 1.00 0.00 H new ATOM 0 HA LEU B 17 0.265 -8.849 -9.689 1.00 0.00 H new ATOM 0 HB2 LEU B 17 2.037 -6.401 -10.025 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.714 -8.007 -9.837 1.00 0.00 H new ATOM 0 HG LEU B 17 0.701 -7.310 -11.998 1.00 0.00 H new ATOM 0 HD11 LEU B 17 2.684 -7.167 -13.533 1.00 0.00 H new ATOM 0 HD12 LEU B 17 2.754 -5.924 -12.262 1.00 0.00 H new ATOM 0 HD13 LEU B 17 3.763 -7.384 -12.134 1.00 0.00 H new ATOM 0 HD21 LEU B 17 1.571 -9.327 -13.131 1.00 0.00 H new ATOM 0 HD22 LEU B 17 2.641 -9.639 -11.744 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.874 -9.709 -11.539 1.00 0.00 H new ATOM 583 N VAL B 18 0.842 -7.034 -7.037 1.00 0.00 N ATOM 584 CA VAL B 18 1.046 -7.102 -5.576 1.00 0.00 C ATOM 585 C VAL B 18 -0.151 -7.752 -4.869 1.00 0.00 C ATOM 586 O VAL B 18 0.031 -8.540 -3.942 1.00 0.00 O ATOM 587 CB VAL B 18 1.331 -5.692 -4.995 1.00 0.00 C ATOM 588 CG1 VAL B 18 1.356 -5.650 -3.460 1.00 0.00 C ATOM 589 CG2 VAL B 18 2.696 -5.182 -5.489 1.00 0.00 C ATOM 0 H VAL B 18 0.579 -6.104 -7.362 1.00 0.00 H new ATOM 0 HA VAL B 18 1.917 -7.732 -5.393 1.00 0.00 H new ATOM 0 HB VAL B 18 0.510 -5.065 -5.342 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.561 -4.632 -3.127 1.00 0.00 H new ATOM 0 HG12 VAL B 18 0.390 -5.971 -3.071 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.135 -6.316 -3.090 1.00 0.00 H new ATOM 0 HG21 VAL B 18 2.886 -4.192 -5.075 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.479 -5.867 -5.165 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.691 -5.126 -6.578 1.00 0.00 H new ATOM 599 N CYS B 19 -1.375 -7.436 -5.307 1.00 0.00 N ATOM 600 CA CYS B 19 -2.621 -7.746 -4.591 1.00 0.00 C ATOM 601 C CYS B 19 -3.481 -8.853 -5.221 1.00 0.00 C ATOM 602 O CYS B 19 -4.595 -9.092 -4.752 1.00 0.00 O ATOM 603 CB CYS B 19 -3.453 -6.464 -4.493 1.00 0.00 C ATOM 604 SG CYS B 19 -2.686 -5.069 -3.629 1.00 0.00 S ATOM 0 H CYS B 19 -1.532 -6.947 -6.188 1.00 0.00 H new ATOM 0 HA CYS B 19 -2.322 -8.130 -3.616 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -3.705 -6.143 -5.504 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -4.391 -6.703 -3.991 1.00 0.00 H new ATOM 609 N GLY B 20 -3.019 -9.518 -6.285 1.00 0.00 N ATOM 610 CA GLY B 20 -3.869 -10.302 -7.205 1.00 0.00 C ATOM 611 C GLY B 20 -4.650 -11.474 -6.597 1.00 0.00 C ATOM 612 O GLY B 20 -5.692 -11.847 -7.133 1.00 0.00 O ATOM 0 H GLY B 20 -2.032 -9.531 -6.540 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -4.584 -9.622 -7.669 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -3.236 -10.693 -8.002 1.00 0.00 H new ATOM 616 N GLU B 21 -4.189 -12.030 -5.474 1.00 0.00 N ATOM 617 CA GLU B 21 -4.909 -13.069 -4.715 1.00 0.00 C ATOM 618 C GLU B 21 -6.075 -12.497 -3.870 1.00 0.00 C ATOM 619 O GLU B 21 -7.054 -13.198 -3.602 1.00 0.00 O ATOM 620 CB GLU B 21 -3.886 -13.801 -3.827 1.00 0.00 C ATOM 621 CG GLU B 21 -4.448 -15.064 -3.159 1.00 0.00 C ATOM 622 CD GLU B 21 -3.342 -15.845 -2.438 1.00 0.00 C ATOM 623 OE1 GLU B 21 -3.060 -15.551 -1.251 1.00 0.00 O ATOM 624 OE2 GLU B 21 -2.749 -16.768 -3.049 1.00 0.00 O ATOM 0 H GLU B 21 -3.295 -11.772 -5.057 1.00 0.00 H new ATOM 0 HA GLU B 21 -5.372 -13.762 -5.418 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -3.021 -14.074 -4.432 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -3.532 -13.118 -3.055 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -5.226 -14.787 -2.447 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -4.916 -15.700 -3.911 1.00 0.00 H new ATOM 631 N ARG B 22 -5.979 -11.224 -3.463 1.00 0.00 N ATOM 632 CA ARG B 22 -6.914 -10.524 -2.567 1.00 0.00 C ATOM 633 C ARG B 22 -7.909 -9.615 -3.308 1.00 0.00 C ATOM 634 O ARG B 22 -9.049 -9.453 -2.860 1.00 0.00 O ATOM 635 CB ARG B 22 -6.105 -9.649 -1.593 1.00 0.00 C ATOM 636 CG ARG B 22 -5.275 -10.467 -0.589 1.00 0.00 C ATOM 637 CD ARG B 22 -4.288 -9.598 0.212 1.00 0.00 C ATOM 638 NE ARG B 22 -4.967 -8.576 1.028 1.00 0.00 N ATOM 639 CZ ARG B 22 -4.419 -7.793 1.944 1.00 0.00 C ATOM 640 NH1 ARG B 22 -3.134 -7.820 2.232 1.00 0.00 N ATOM 641 NH2 ARG B 22 -5.199 -6.954 2.579 1.00 0.00 N ATOM 0 H ARG B 22 -5.211 -10.624 -3.763 1.00 0.00 H new ATOM 0 HA ARG B 22 -7.491 -11.292 -2.053 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -5.438 -9.002 -2.164 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -6.788 -8.999 -1.046 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -5.947 -10.977 0.101 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -4.722 -11.239 -1.124 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -3.690 -10.238 0.861 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -3.599 -9.109 -0.476 1.00 0.00 H new ATOM 0 HE ARG B 22 -5.968 -8.459 0.870 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -2.515 -8.464 1.740 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -2.758 -7.197 2.946 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -6.195 -6.919 2.361 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -4.811 -6.336 3.291 1.00 0.00 H new ATOM 655 N GLY B 23 -7.471 -8.976 -4.402 1.00 0.00 N ATOM 656 CA GLY B 23 -8.102 -7.782 -4.984 1.00 0.00 C ATOM 657 C GLY B 23 -7.539 -6.495 -4.370 1.00 0.00 C ATOM 658 O GLY B 23 -6.746 -6.547 -3.428 1.00 0.00 O ATOM 0 H GLY B 23 -6.647 -9.283 -4.920 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -7.941 -7.773 -6.062 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -9.179 -7.823 -4.823 1.00 0.00 H new ATOM 662 N PHE B 24 -7.942 -5.329 -4.888 1.00 0.00 N ATOM 663 CA PHE B 24 -7.362 -4.028 -4.507 1.00 0.00 C ATOM 664 C PHE B 24 -8.331 -2.838 -4.628 1.00 0.00 C ATOM 665 O PHE B 24 -9.387 -2.934 -5.257 1.00 0.00 O ATOM 666 CB PHE B 24 -6.107 -3.788 -5.363 1.00 0.00 C ATOM 667 CG PHE B 24 -6.355 -3.776 -6.864 1.00 0.00 C ATOM 668 CD1 PHE B 24 -6.824 -2.611 -7.500 1.00 0.00 C ATOM 669 CD2 PHE B 24 -6.133 -4.940 -7.626 1.00 0.00 C ATOM 670 CE1 PHE B 24 -7.043 -2.597 -8.888 1.00 0.00 C ATOM 671 CE2 PHE B 24 -6.369 -4.930 -9.010 1.00 0.00 C ATOM 672 CZ PHE B 24 -6.813 -3.758 -9.646 1.00 0.00 C ATOM 0 H PHE B 24 -8.682 -5.257 -5.586 1.00 0.00 H new ATOM 0 HA PHE B 24 -7.117 -4.083 -3.446 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.663 -2.835 -5.074 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -5.375 -4.563 -5.135 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -7.017 -1.722 -6.917 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -5.781 -5.841 -7.145 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -7.388 -1.695 -9.372 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -6.209 -5.828 -9.589 1.00 0.00 H new ATOM 0 HZ PHE B 24 -6.977 -3.750 -10.713 1.00 0.00 H new ATOM 682 N PHE B 25 -7.918 -1.702 -4.053 1.00 0.00 N ATOM 683 CA PHE B 25 -8.572 -0.398 -4.158 1.00 0.00 C ATOM 684 C PHE B 25 -7.598 0.646 -4.733 1.00 0.00 C ATOM 685 O PHE B 25 -6.779 1.234 -4.026 1.00 0.00 O ATOM 686 CB PHE B 25 -9.109 -0.003 -2.772 1.00 0.00 C ATOM 687 CG PHE B 25 -9.775 1.364 -2.709 1.00 0.00 C ATOM 688 CD1 PHE B 25 -10.889 1.649 -3.524 1.00 0.00 C ATOM 689 CD2 PHE B 25 -9.300 2.344 -1.816 1.00 0.00 C ATOM 690 CE1 PHE B 25 -11.516 2.907 -3.452 1.00 0.00 C ATOM 691 CE2 PHE B 25 -9.935 3.599 -1.736 1.00 0.00 C ATOM 692 CZ PHE B 25 -11.045 3.880 -2.556 1.00 0.00 C ATOM 0 H PHE B 25 -7.078 -1.669 -3.475 1.00 0.00 H new ATOM 0 HA PHE B 25 -9.414 -0.448 -4.849 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.827 -0.756 -2.448 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -8.284 -0.022 -2.060 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -11.263 0.900 -4.206 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.446 2.133 -1.190 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -12.362 3.124 -4.088 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.571 4.346 -1.046 1.00 0.00 H new ATOM 0 HZ PHE B 25 -11.533 4.842 -2.496 1.00 0.00 H new