USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 270 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 5 GLN : amide:sc= 0.748 K(o=1.3,f=-1.3) USER MOD Set 1.2: A 15 GLN : amide:sc= 0.593 K(o=1.3,f=-1.3) USER MOD Single : A 8 THR OG1 : rot -95:sc= 1.31 USER MOD Single : A 9 SER OG : rot 180:sc= 0.228 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0548 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.908 K(o=0.91,f=0) USER MOD Single : A 19 TYR OH : rot 30:sc= -0.0507 USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.284 X(o=-0.28,f=-0.2) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HE2:sc= 0.855 K(o=0.85,f=-2.6!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -4.577 3.132 -5.777 1.00 0.00 N ATOM 11 CA ILE A 2 -3.296 2.394 -5.883 1.00 0.00 C ATOM 12 C ILE A 2 -2.443 2.904 -7.053 1.00 0.00 C ATOM 13 O ILE A 2 -1.224 3.003 -6.932 1.00 0.00 O ATOM 14 CB ILE A 2 -3.577 0.875 -5.951 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.309 0.074 -6.307 1.00 0.00 C ATOM 16 CG2 ILE A 2 -4.672 0.579 -6.975 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.372 -1.445 -6.106 1.00 0.00 C ATOM 0 HA ILE A 2 -2.700 2.579 -4.990 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.910 0.564 -4.961 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.066 0.269 -7.352 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.483 0.462 -5.710 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.857 -0.495 -7.010 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.588 1.096 -6.688 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.353 0.924 -7.959 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.419 -1.890 -6.392 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.575 -1.665 -5.058 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.167 -1.861 -6.725 1.00 0.00 H new ATOM 29 N VAL A 3 -3.087 3.306 -8.152 1.00 0.00 N ATOM 30 CA VAL A 3 -2.532 4.045 -9.293 1.00 0.00 C ATOM 31 C VAL A 3 -1.593 5.165 -8.866 1.00 0.00 C ATOM 32 O VAL A 3 -0.546 5.345 -9.481 1.00 0.00 O ATOM 33 CB VAL A 3 -3.685 4.661 -10.106 1.00 0.00 C ATOM 34 CG1 VAL A 3 -3.183 5.260 -11.428 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.815 3.676 -10.457 1.00 0.00 C ATOM 0 H VAL A 3 -4.080 3.111 -8.278 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.959 3.334 -9.888 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.088 5.428 -9.445 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.023 5.686 -11.977 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.452 6.041 -11.219 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.717 4.478 -12.028 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.584 4.194 -11.030 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.411 2.856 -11.051 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.250 3.280 -9.540 1.00 0.00 H new ATOM 45 N GLU A 4 -1.915 5.892 -7.796 1.00 0.00 N ATOM 46 CA GLU A 4 -1.071 6.998 -7.346 1.00 0.00 C ATOM 47 C GLU A 4 0.316 6.504 -6.877 1.00 0.00 C ATOM 48 O GLU A 4 1.325 7.171 -7.101 1.00 0.00 O ATOM 49 CB GLU A 4 -1.807 7.790 -6.252 1.00 0.00 C ATOM 50 CG GLU A 4 -1.045 9.049 -5.820 1.00 0.00 C ATOM 51 CD GLU A 4 -1.889 9.901 -4.852 1.00 0.00 C ATOM 52 OE1 GLU A 4 -1.811 9.692 -3.616 1.00 0.00 O ATOM 53 OE2 GLU A 4 -2.635 10.799 -5.316 1.00 0.00 O ATOM 0 H GLU A 4 -2.748 5.736 -7.228 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.883 7.665 -8.187 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.794 8.075 -6.617 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.961 7.148 -5.385 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.109 8.765 -5.339 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.785 9.640 -6.698 1.00 0.00 H new ATOM 60 N GLN A 5 0.378 5.299 -6.302 1.00 0.00 N ATOM 61 CA GLN A 5 1.598 4.594 -5.904 1.00 0.00 C ATOM 62 C GLN A 5 2.270 3.902 -7.102 1.00 0.00 C ATOM 63 O GLN A 5 3.457 4.104 -7.355 1.00 0.00 O ATOM 64 CB GLN A 5 1.240 3.575 -4.800 1.00 0.00 C ATOM 65 CG GLN A 5 2.299 3.439 -3.690 1.00 0.00 C ATOM 66 CD GLN A 5 3.663 2.982 -4.207 1.00 0.00 C ATOM 67 OE1 GLN A 5 4.614 3.747 -4.253 1.00 0.00 O ATOM 68 NE2 GLN A 5 3.800 1.736 -4.603 1.00 0.00 N ATOM 0 H GLN A 5 -0.464 4.763 -6.092 1.00 0.00 H new ATOM 0 HA GLN A 5 2.319 5.315 -5.518 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.292 3.867 -4.347 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.086 2.599 -5.260 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.412 4.399 -3.186 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.944 2.728 -2.944 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.005 1.098 -4.564 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.701 1.407 -4.949 1.00 0.00 H new ATOM 77 N CYS A 6 1.505 3.117 -7.867 1.00 0.00 N ATOM 78 CA CYS A 6 2.020 2.243 -8.927 1.00 0.00 C ATOM 79 C CYS A 6 2.383 2.965 -10.219 1.00 0.00 C ATOM 80 O CYS A 6 3.180 2.430 -10.977 1.00 0.00 O ATOM 81 CB CYS A 6 1.030 1.122 -9.233 1.00 0.00 C ATOM 82 SG CYS A 6 0.622 0.094 -7.801 1.00 0.00 S ATOM 0 H CYS A 6 0.491 3.070 -7.765 1.00 0.00 H new ATOM 0 HA CYS A 6 2.949 1.834 -8.529 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.113 1.558 -9.628 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.445 0.488 -10.017 1.00 0.00 H new ATOM 87 N CYS A 7 1.831 4.148 -10.495 1.00 0.00 N ATOM 88 CA CYS A 7 2.194 4.910 -11.690 1.00 0.00 C ATOM 89 C CYS A 7 3.390 5.853 -11.433 1.00 0.00 C ATOM 90 O CYS A 7 4.217 6.057 -12.327 1.00 0.00 O ATOM 91 CB CYS A 7 0.944 5.639 -12.213 1.00 0.00 C ATOM 92 SG CYS A 7 1.232 6.606 -13.719 1.00 0.00 S ATOM 0 H CYS A 7 1.131 4.599 -9.906 1.00 0.00 H new ATOM 0 HA CYS A 7 2.540 4.229 -12.468 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.163 4.905 -12.409 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.570 6.302 -11.433 1.00 0.00 H new ATOM 97 N THR A 8 3.525 6.392 -10.209 1.00 0.00 N ATOM 98 CA THR A 8 4.638 7.292 -9.824 1.00 0.00 C ATOM 99 C THR A 8 5.857 6.554 -9.279 1.00 0.00 C ATOM 100 O THR A 8 6.985 7.024 -9.456 1.00 0.00 O ATOM 101 CB THR A 8 4.221 8.348 -8.792 1.00 0.00 C ATOM 102 OG1 THR A 8 3.933 7.778 -7.536 1.00 0.00 O ATOM 103 CG2 THR A 8 3.008 9.140 -9.256 1.00 0.00 C ATOM 0 H THR A 8 2.864 6.218 -9.452 1.00 0.00 H new ATOM 0 HA THR A 8 4.910 7.781 -10.759 1.00 0.00 H new ATOM 0 HB THR A 8 5.075 9.017 -8.691 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.970 7.611 -7.466 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.743 9.878 -8.498 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.242 9.648 -10.191 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.169 8.462 -9.411 1.00 0.00 H new ATOM 111 N SER A 9 5.654 5.392 -8.654 1.00 0.00 N ATOM 112 CA SER A 9 6.712 4.496 -8.190 1.00 0.00 C ATOM 113 C SER A 9 6.413 3.050 -8.608 1.00 0.00 C ATOM 114 O SER A 9 5.544 2.799 -9.439 1.00 0.00 O ATOM 115 CB SER A 9 6.888 4.624 -6.671 1.00 0.00 C ATOM 116 OG SER A 9 8.138 4.090 -6.261 1.00 0.00 O ATOM 0 H SER A 9 4.719 5.039 -8.451 1.00 0.00 H new ATOM 0 HA SER A 9 7.653 4.784 -8.658 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.822 5.672 -6.380 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.079 4.100 -6.161 1.00 0.00 H new ATOM 0 HG SER A 9 8.231 4.183 -5.290 1.00 0.00 H new ATOM 122 N ILE A 10 7.156 2.093 -8.067 1.00 0.00 N ATOM 123 CA ILE A 10 7.053 0.665 -8.381 1.00 0.00 C ATOM 124 C ILE A 10 5.983 -0.076 -7.562 1.00 0.00 C ATOM 125 O ILE A 10 5.694 0.268 -6.415 1.00 0.00 O ATOM 126 CB ILE A 10 8.439 -0.008 -8.313 1.00 0.00 C ATOM 127 CG1 ILE A 10 9.333 0.335 -7.100 1.00 0.00 C ATOM 128 CG2 ILE A 10 9.267 0.375 -9.530 1.00 0.00 C ATOM 129 CD1 ILE A 10 9.020 -0.566 -5.932 1.00 0.00 C ATOM 0 H ILE A 10 7.875 2.293 -7.371 1.00 0.00 H new ATOM 0 HA ILE A 10 6.698 0.592 -9.409 1.00 0.00 H new ATOM 0 HB ILE A 10 8.179 -1.064 -8.244 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.383 0.230 -7.375 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.181 1.376 -6.813 1.00 0.00 H new ATOM 0 HG21 ILE A 10 10.244 -0.106 -9.472 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.755 0.049 -10.435 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.396 1.457 -9.556 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.661 -0.306 -5.090 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.976 -0.440 -5.645 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.196 -1.604 -6.216 1.00 0.00 H new ATOM 141 N CYS A 11 5.425 -1.125 -8.174 1.00 0.00 N ATOM 142 CA CYS A 11 4.463 -2.068 -7.594 1.00 0.00 C ATOM 143 C CYS A 11 4.680 -3.510 -8.093 1.00 0.00 C ATOM 144 O CYS A 11 5.385 -3.742 -9.078 1.00 0.00 O ATOM 145 CB CYS A 11 3.042 -1.608 -7.939 1.00 0.00 C ATOM 146 SG CYS A 11 2.405 -0.268 -6.921 1.00 0.00 S ATOM 0 H CYS A 11 5.645 -1.352 -9.144 1.00 0.00 H new ATOM 0 HA CYS A 11 4.612 -2.076 -6.514 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.022 -1.292 -8.982 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.369 -2.461 -7.852 1.00 0.00 H new ATOM 151 N SER A 12 4.052 -4.468 -7.400 1.00 0.00 N ATOM 152 CA SER A 12 4.089 -5.925 -7.633 1.00 0.00 C ATOM 153 C SER A 12 2.817 -6.580 -7.064 1.00 0.00 C ATOM 154 O SER A 12 1.914 -5.867 -6.621 1.00 0.00 O ATOM 155 CB SER A 12 5.333 -6.498 -6.948 1.00 0.00 C ATOM 156 OG SER A 12 5.209 -6.381 -5.541 1.00 0.00 O ATOM 0 H SER A 12 3.461 -4.233 -6.603 1.00 0.00 H new ATOM 0 HA SER A 12 4.132 -6.131 -8.703 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.461 -7.545 -7.224 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.222 -5.968 -7.288 1.00 0.00 H new ATOM 0 HG SER A 12 6.008 -6.751 -5.110 1.00 0.00 H new ATOM 162 N LEU A 13 2.726 -7.917 -6.977 1.00 0.00 N ATOM 163 CA LEU A 13 1.589 -8.569 -6.296 1.00 0.00 C ATOM 164 C LEU A 13 1.506 -8.255 -4.789 1.00 0.00 C ATOM 165 O LEU A 13 0.463 -8.463 -4.174 1.00 0.00 O ATOM 166 CB LEU A 13 1.504 -10.082 -6.611 1.00 0.00 C ATOM 167 CG LEU A 13 2.778 -10.927 -6.529 1.00 0.00 C ATOM 168 CD1 LEU A 13 3.411 -10.912 -5.139 1.00 0.00 C ATOM 169 CD2 LEU A 13 2.437 -12.376 -6.889 1.00 0.00 C ATOM 0 H LEU A 13 3.415 -8.563 -7.363 1.00 0.00 H new ATOM 0 HA LEU A 13 0.692 -8.118 -6.721 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.774 -10.520 -5.931 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.103 -10.187 -7.619 1.00 0.00 H new ATOM 0 HG LEU A 13 3.496 -10.496 -7.226 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.310 -11.528 -5.142 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.673 -9.889 -4.870 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.702 -11.308 -4.412 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.338 -12.986 -6.834 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.695 -12.760 -6.189 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.035 -12.414 -7.901 1.00 0.00 H new ATOM 181 N TYR A 14 2.551 -7.653 -4.217 1.00 0.00 N ATOM 182 CA TYR A 14 2.518 -7.100 -2.865 1.00 0.00 C ATOM 183 C TYR A 14 1.588 -5.873 -2.758 1.00 0.00 C ATOM 184 O TYR A 14 1.118 -5.544 -1.668 1.00 0.00 O ATOM 185 CB TYR A 14 3.956 -6.773 -2.435 1.00 0.00 C ATOM 186 CG TYR A 14 4.277 -7.269 -1.045 1.00 0.00 C ATOM 187 CD1 TYR A 14 4.629 -8.623 -0.869 1.00 0.00 C ATOM 188 CD2 TYR A 14 4.210 -6.405 0.064 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.932 -9.110 0.419 1.00 0.00 C ATOM 190 CE2 TYR A 14 4.511 -6.889 1.353 1.00 0.00 C ATOM 191 CZ TYR A 14 4.874 -8.242 1.534 1.00 0.00 C ATOM 192 OH TYR A 14 5.174 -8.716 2.776 1.00 0.00 O ATOM 0 H TYR A 14 3.450 -7.536 -4.684 1.00 0.00 H new ATOM 0 HA TYR A 14 2.098 -7.842 -2.186 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.653 -7.218 -3.145 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.106 -5.694 -2.475 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.666 -9.287 -1.720 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.928 -5.371 -0.073 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.208 -10.145 0.554 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.464 -6.225 2.203 1.00 0.00 H new ATOM 0 HH TYR A 14 5.087 -7.993 3.432 1.00 0.00 H new ATOM 202 N GLN A 15 1.296 -5.202 -3.883 1.00 0.00 N ATOM 203 CA GLN A 15 0.362 -4.075 -3.976 1.00 0.00 C ATOM 204 C GLN A 15 -0.917 -4.451 -4.741 1.00 0.00 C ATOM 205 O GLN A 15 -2.021 -4.252 -4.239 1.00 0.00 O ATOM 206 CB GLN A 15 1.100 -2.924 -4.673 1.00 0.00 C ATOM 207 CG GLN A 15 2.326 -2.434 -3.886 1.00 0.00 C ATOM 208 CD GLN A 15 1.982 -1.252 -2.987 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.985 -0.102 -3.405 1.00 0.00 O ATOM 210 NE2 GLN A 15 1.646 -1.480 -1.735 1.00 0.00 N ATOM 0 H GLN A 15 1.719 -5.439 -4.781 1.00 0.00 H new ATOM 0 HA GLN A 15 0.041 -3.779 -2.977 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.417 -3.250 -5.664 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.411 -2.092 -4.817 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.720 -3.250 -3.280 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.114 -2.145 -4.582 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.640 -2.434 -1.374 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.392 -0.703 -1.125 1.00 0.00 H new ATOM 219 N LEU A 16 -0.776 -5.035 -5.936 1.00 0.00 N ATOM 220 CA LEU A 16 -1.863 -5.275 -6.899 1.00 0.00 C ATOM 221 C LEU A 16 -2.883 -6.318 -6.430 1.00 0.00 C ATOM 222 O LEU A 16 -4.029 -6.279 -6.869 1.00 0.00 O ATOM 223 CB LEU A 16 -1.244 -5.756 -8.216 1.00 0.00 C ATOM 224 CG LEU A 16 -0.641 -4.732 -9.175 1.00 0.00 C ATOM 225 CD1 LEU A 16 -1.731 -3.975 -9.902 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.244 -3.678 -8.535 1.00 0.00 C ATOM 0 H LEU A 16 0.128 -5.366 -6.273 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.402 -4.335 -7.013 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.462 -6.473 -7.968 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.015 -6.301 -8.761 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.023 -5.340 -9.836 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.280 -3.250 -10.580 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.342 -4.675 -10.472 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.357 -3.454 -9.178 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.620 -3.003 -9.304 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.334 -3.111 -7.805 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.083 -4.162 -8.036 1.00 0.00 H new ATOM 238 N GLU A 17 -2.516 -7.249 -5.546 1.00 0.00 N ATOM 239 CA GLU A 17 -3.432 -8.329 -5.133 1.00 0.00 C ATOM 240 C GLU A 17 -4.532 -7.815 -4.181 1.00 0.00 C ATOM 241 O GLU A 17 -5.485 -8.522 -3.857 1.00 0.00 O ATOM 242 CB GLU A 17 -2.626 -9.519 -4.587 1.00 0.00 C ATOM 243 CG GLU A 17 -3.340 -10.854 -4.842 1.00 0.00 C ATOM 244 CD GLU A 17 -2.693 -12.069 -4.141 1.00 0.00 C ATOM 245 OE1 GLU A 17 -3.234 -13.191 -4.312 1.00 0.00 O ATOM 246 OE2 GLU A 17 -1.666 -11.946 -3.434 1.00 0.00 O ATOM 0 H GLU A 17 -1.598 -7.282 -5.102 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.976 -8.695 -6.004 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.642 -9.537 -5.055 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.467 -9.390 -3.516 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.375 -10.768 -4.511 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.364 -11.040 -5.916 1.00 0.00 H new ATOM 253 N ASN A 18 -4.437 -6.535 -3.805 1.00 0.00 N ATOM 254 CA ASN A 18 -5.487 -5.790 -3.112 1.00 0.00 C ATOM 255 C ASN A 18 -6.628 -5.373 -4.052 1.00 0.00 C ATOM 256 O ASN A 18 -7.711 -5.041 -3.562 1.00 0.00 O ATOM 257 CB ASN A 18 -4.879 -4.541 -2.455 1.00 0.00 C ATOM 258 CG ASN A 18 -3.964 -4.877 -1.291 1.00 0.00 C ATOM 259 OD1 ASN A 18 -4.400 -5.186 -0.191 1.00 0.00 O ATOM 260 ND2 ASN A 18 -2.669 -4.833 -1.497 1.00 0.00 N ATOM 0 H ASN A 18 -3.603 -5.975 -3.981 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.913 -6.450 -2.356 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.318 -3.979 -3.202 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.682 -3.892 -2.105 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.024 -5.057 -0.739 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.307 -4.575 -2.415 1.00 0.00 H new ATOM 267 N TYR A 19 -6.423 -5.380 -5.379 1.00 0.00 N ATOM 268 CA TYR A 19 -7.494 -5.008 -6.307 1.00 0.00 C ATOM 269 C TYR A 19 -8.463 -6.162 -6.575 1.00 0.00 C ATOM 270 O TYR A 19 -9.644 -5.930 -6.854 1.00 0.00 O ATOM 271 CB TYR A 19 -6.885 -4.643 -7.647 1.00 0.00 C ATOM 272 CG TYR A 19 -6.360 -3.258 -7.867 1.00 0.00 C ATOM 273 CD1 TYR A 19 -7.250 -2.178 -7.957 1.00 0.00 C ATOM 274 CD2 TYR A 19 -5.055 -3.144 -8.353 1.00 0.00 C ATOM 275 CE1 TYR A 19 -6.871 -1.033 -8.677 1.00 0.00 C ATOM 276 CE2 TYR A 19 -4.715 -2.069 -9.181 1.00 0.00 C ATOM 277 CZ TYR A 19 -5.648 -1.026 -9.387 1.00 0.00 C ATOM 278 OH TYR A 19 -5.360 -0.007 -10.238 1.00 0.00 O ATOM 0 H TYR A 19 -5.541 -5.635 -5.824 1.00 0.00 H new ATOM 0 HA TYR A 19 -8.033 -4.180 -5.848 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -6.065 -5.336 -7.832 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.640 -4.831 -8.411 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -8.217 -2.226 -7.478 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.312 -3.883 -8.091 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -7.510 -0.163 -8.688 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.747 -2.036 -9.659 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.794 0.814 -9.924 1.00 0.00 H new ATOM 288 N CYS A 20 -7.949 -7.393 -6.570 1.00 0.00 N ATOM 289 CA CYS A 20 -8.688 -8.552 -7.027 1.00 0.00 C ATOM 290 C CYS A 20 -9.963 -8.815 -6.216 1.00 0.00 C ATOM 291 O CYS A 20 -10.026 -8.579 -5.006 1.00 0.00 O ATOM 292 CB CYS A 20 -7.836 -9.819 -7.021 1.00 0.00 C ATOM 293 SG CYS A 20 -6.152 -9.700 -7.651 1.00 0.00 S ATOM 0 H CYS A 20 -7.005 -7.606 -6.246 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.974 -8.309 -8.050 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.785 -10.184 -5.995 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.359 -10.577 -7.604 1.00 0.00 H new ATOM 385 N GLN B 4 7.675 -2.734 -11.008 1.00 0.00 N ATOM 386 CA GLN B 4 7.548 -1.845 -12.174 1.00 0.00 C ATOM 387 C GLN B 4 6.570 -0.681 -11.952 1.00 0.00 C ATOM 388 O GLN B 4 5.619 -0.806 -11.178 1.00 0.00 O ATOM 389 CB GLN B 4 7.124 -2.706 -13.378 1.00 0.00 C ATOM 390 CG GLN B 4 7.428 -2.066 -14.743 1.00 0.00 C ATOM 391 CD GLN B 4 7.618 -3.125 -15.835 1.00 0.00 C ATOM 392 OE1 GLN B 4 8.645 -3.196 -16.496 1.00 0.00 O ATOM 393 NE2 GLN B 4 6.663 -4.009 -16.048 1.00 0.00 N ATOM 0 HA GLN B 4 8.513 -1.371 -12.355 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.631 -3.669 -13.319 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.054 -2.904 -13.311 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.613 -1.398 -15.022 1.00 0.00 H new ATOM 0 HG3 GLN B 4 8.328 -1.456 -14.667 1.00 0.00 H new ATOM 0 HE21 GLN B 4 5.799 -3.967 -15.507 1.00 0.00 H new ATOM 0 HE22 GLN B 4 6.788 -4.735 -16.753 1.00 0.00 H new ATOM 402 N HIS B 5 6.812 0.439 -12.641 1.00 0.00 N ATOM 403 CA HIS B 5 5.916 1.599 -12.704 1.00 0.00 C ATOM 404 C HIS B 5 4.922 1.485 -13.871 1.00 0.00 C ATOM 405 O HIS B 5 5.292 1.142 -14.993 1.00 0.00 O ATOM 406 CB HIS B 5 6.727 2.899 -12.750 1.00 0.00 C ATOM 407 CG HIS B 5 7.891 2.901 -13.717 1.00 0.00 C ATOM 408 ND1 HIS B 5 9.224 2.975 -13.377 1.00 0.00 N ATOM 409 CD2 HIS B 5 7.831 2.780 -15.081 1.00 0.00 C ATOM 410 CE1 HIS B 5 9.953 2.909 -14.504 1.00 0.00 C ATOM 411 NE2 HIS B 5 9.145 2.782 -15.573 1.00 0.00 N ATOM 0 H HIS B 5 7.664 0.567 -13.187 1.00 0.00 H new ATOM 0 HA HIS B 5 5.315 1.619 -11.795 1.00 0.00 H new ATOM 0 HB2 HIS B 5 6.056 3.717 -13.013 1.00 0.00 H new ATOM 0 HB3 HIS B 5 7.107 3.107 -11.750 1.00 0.00 H new ATOM 0 HD2 HIS B 5 6.931 2.698 -15.673 1.00 0.00 H new ATOM 0 HE1 HIS B 5 11.031 2.952 -14.546 1.00 0.00 H new ATOM 0 HE2 HIS B 5 9.432 2.703 -16.549 1.00 0.00 H new ATOM 419 N LEU B 6 3.638 1.726 -13.595 1.00 0.00 N ATOM 420 CA LEU B 6 2.501 1.438 -14.474 1.00 0.00 C ATOM 421 C LEU B 6 1.300 2.368 -14.214 1.00 0.00 C ATOM 422 O LEU B 6 0.874 2.543 -13.075 1.00 0.00 O ATOM 423 CB LEU B 6 2.026 0.006 -14.195 1.00 0.00 C ATOM 424 CG LEU B 6 3.081 -1.091 -14.217 1.00 0.00 C ATOM 425 CD1 LEU B 6 2.538 -2.332 -13.507 1.00 0.00 C ATOM 426 CD2 LEU B 6 3.562 -1.546 -15.592 1.00 0.00 C ATOM 0 H LEU B 6 3.349 2.147 -12.712 1.00 0.00 H new ATOM 0 HA LEU B 6 2.839 1.582 -15.500 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.545 -0.006 -13.217 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.261 -0.246 -14.929 1.00 0.00 H new ATOM 0 HG LEU B 6 3.939 -0.636 -13.723 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.292 -3.119 -13.522 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.294 -2.083 -12.474 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.640 -2.680 -14.018 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.311 -2.329 -15.475 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.718 -1.934 -16.163 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.001 -0.701 -16.122 1.00 0.00 H new ATOM 438 N CYS B 7 0.683 2.875 -15.278 1.00 0.00 N ATOM 439 CA CYS B 7 -0.527 3.700 -15.233 1.00 0.00 C ATOM 440 C CYS B 7 -1.676 2.998 -15.976 1.00 0.00 C ATOM 441 O CYS B 7 -1.468 2.506 -17.089 1.00 0.00 O ATOM 442 CB CYS B 7 -0.243 5.078 -15.856 1.00 0.00 C ATOM 443 SG CYS B 7 -0.508 6.498 -14.761 1.00 0.00 S ATOM 0 H CYS B 7 1.020 2.719 -16.228 1.00 0.00 H new ATOM 0 HA CYS B 7 -0.825 3.840 -14.194 1.00 0.00 H new ATOM 0 HB2 CYS B 7 0.791 5.095 -16.201 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -0.875 5.197 -16.736 1.00 0.00 H new ATOM 448 N GLY B 8 -2.875 2.960 -15.383 1.00 0.00 N ATOM 449 CA GLY B 8 -4.117 2.517 -16.045 1.00 0.00 C ATOM 450 C GLY B 8 -3.986 1.139 -16.703 1.00 0.00 C ATOM 451 O GLY B 8 -3.857 0.129 -16.013 1.00 0.00 O ATOM 0 H GLY B 8 -3.016 3.240 -14.413 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.923 2.488 -15.312 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.400 3.249 -16.801 1.00 0.00 H new ATOM 455 N SER B 9 -3.970 1.104 -18.037 1.00 0.00 N ATOM 456 CA SER B 9 -3.796 -0.107 -18.854 1.00 0.00 C ATOM 457 C SER B 9 -2.553 -0.923 -18.494 1.00 0.00 C ATOM 458 O SER B 9 -2.638 -2.144 -18.409 1.00 0.00 O ATOM 459 CB SER B 9 -3.658 0.300 -20.329 1.00 0.00 C ATOM 460 OG SER B 9 -4.776 1.068 -20.754 1.00 0.00 O ATOM 0 H SER B 9 -4.082 1.946 -18.602 1.00 0.00 H new ATOM 0 HA SER B 9 -4.672 -0.727 -18.665 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.743 0.877 -20.466 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.569 -0.592 -20.949 1.00 0.00 H new ATOM 0 HG SER B 9 -4.664 1.316 -21.695 1.00 0.00 H new ATOM 466 N HIS B 10 -1.408 -0.284 -18.230 1.00 0.00 N ATOM 467 CA HIS B 10 -0.197 -0.989 -17.777 1.00 0.00 C ATOM 468 C HIS B 10 -0.351 -1.518 -16.364 1.00 0.00 C ATOM 469 O HIS B 10 0.162 -2.581 -16.037 1.00 0.00 O ATOM 470 CB HIS B 10 1.004 -0.050 -17.811 1.00 0.00 C ATOM 471 CG HIS B 10 1.333 0.381 -19.211 1.00 0.00 C ATOM 472 ND1 HIS B 10 1.714 -0.425 -20.261 1.00 0.00 N ATOM 473 CD2 HIS B 10 1.126 1.633 -19.711 1.00 0.00 C ATOM 474 CE1 HIS B 10 1.776 0.336 -21.365 1.00 0.00 C ATOM 475 NE2 HIS B 10 1.429 1.609 -21.082 1.00 0.00 N ATOM 0 H HIS B 10 -1.291 0.725 -18.322 1.00 0.00 H new ATOM 0 HA HIS B 10 -0.044 -1.829 -18.455 1.00 0.00 H new ATOM 0 HB2 HIS B 10 0.797 0.828 -17.199 1.00 0.00 H new ATOM 0 HB3 HIS B 10 1.868 -0.548 -17.371 1.00 0.00 H new ATOM 0 HD1 HIS B 10 1.914 -1.424 -20.209 1.00 0.00 H new ATOM 0 HD2 HIS B 10 0.788 2.492 -19.151 1.00 0.00 H new ATOM 0 HE1 HIS B 10 2.063 -0.021 -22.343 1.00 0.00 H new ATOM 483 N LEU B 11 -1.051 -0.772 -15.511 1.00 0.00 N ATOM 484 CA LEU B 11 -1.257 -1.160 -14.124 1.00 0.00 C ATOM 485 C LEU B 11 -2.112 -2.430 -14.100 1.00 0.00 C ATOM 486 O LEU B 11 -1.802 -3.379 -13.386 1.00 0.00 O ATOM 487 CB LEU B 11 -1.873 0.035 -13.378 1.00 0.00 C ATOM 488 CG LEU B 11 -1.335 0.240 -11.958 1.00 0.00 C ATOM 489 CD1 LEU B 11 -2.230 1.249 -11.269 1.00 0.00 C ATOM 490 CD2 LEU B 11 -1.355 -1.032 -11.130 1.00 0.00 C ATOM 0 H LEU B 11 -1.488 0.114 -15.764 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.328 -1.404 -13.610 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.692 0.941 -13.956 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.953 -0.101 -13.328 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.300 0.571 -12.038 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.873 1.418 -10.253 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.211 2.189 -11.821 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.251 0.868 -11.236 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.962 -0.824 -10.135 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.379 -1.396 -11.048 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.738 -1.790 -11.612 1.00 0.00 H new ATOM 502 N VAL B 12 -3.095 -2.498 -15.001 1.00 0.00 N ATOM 503 CA VAL B 12 -3.862 -3.705 -15.308 1.00 0.00 C ATOM 504 C VAL B 12 -2.960 -4.825 -15.853 1.00 0.00 C ATOM 505 O VAL B 12 -3.215 -5.962 -15.506 1.00 0.00 O ATOM 506 CB VAL B 12 -5.026 -3.426 -16.288 1.00 0.00 C ATOM 507 CG1 VAL B 12 -5.724 -4.696 -16.787 1.00 0.00 C ATOM 508 CG2 VAL B 12 -6.087 -2.563 -15.601 1.00 0.00 C ATOM 0 H VAL B 12 -3.387 -1.691 -15.552 1.00 0.00 H new ATOM 0 HA VAL B 12 -4.296 -4.041 -14.366 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.578 -2.922 -17.144 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.529 -4.424 -17.470 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.003 -5.326 -17.308 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -6.136 -5.242 -15.938 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -6.904 -2.370 -16.296 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -6.471 -3.087 -14.726 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -5.642 -1.617 -15.292 1.00 0.00 H new ATOM 518 N GLU B 13 -1.876 -4.600 -16.606 1.00 0.00 N ATOM 519 CA GLU B 13 -0.980 -5.691 -17.016 1.00 0.00 C ATOM 520 C GLU B 13 -0.322 -6.387 -15.813 1.00 0.00 C ATOM 521 O GLU B 13 0.014 -7.571 -15.900 1.00 0.00 O ATOM 522 CB GLU B 13 0.121 -5.196 -17.961 1.00 0.00 C ATOM 523 CG GLU B 13 -0.382 -4.661 -19.296 1.00 0.00 C ATOM 524 CD GLU B 13 0.789 -4.349 -20.255 1.00 0.00 C ATOM 525 OE1 GLU B 13 1.361 -3.232 -20.183 1.00 0.00 O ATOM 526 OE2 GLU B 13 1.132 -5.215 -21.094 1.00 0.00 O ATOM 0 H GLU B 13 -1.598 -3.678 -16.943 1.00 0.00 H new ATOM 0 HA GLU B 13 -1.610 -6.410 -17.539 1.00 0.00 H new ATOM 0 HB2 GLU B 13 0.686 -4.410 -17.459 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.814 -6.016 -18.151 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -1.046 -5.393 -19.756 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.969 -3.758 -19.130 1.00 0.00 H new ATOM 533 N ALA B 14 -0.175 -5.688 -14.680 1.00 0.00 N ATOM 534 CA ALA B 14 0.215 -6.317 -13.429 1.00 0.00 C ATOM 535 C ALA B 14 -1.009 -6.901 -12.723 1.00 0.00 C ATOM 536 O ALA B 14 -1.031 -8.086 -12.422 1.00 0.00 O ATOM 537 CB ALA B 14 0.972 -5.292 -12.595 1.00 0.00 C ATOM 0 H ALA B 14 -0.323 -4.681 -14.613 1.00 0.00 H new ATOM 0 HA ALA B 14 0.882 -7.161 -13.603 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.275 -5.744 -11.650 1.00 0.00 H new ATOM 0 HB2 ALA B 14 1.857 -4.962 -13.139 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.327 -4.436 -12.398 1.00 0.00 H new ATOM 543 N LEU B 15 -2.068 -6.120 -12.521 1.00 0.00 N ATOM 544 CA LEU B 15 -3.322 -6.523 -11.895 1.00 0.00 C ATOM 545 C LEU B 15 -3.864 -7.856 -12.446 1.00 0.00 C ATOM 546 O LEU B 15 -4.129 -8.802 -11.714 1.00 0.00 O ATOM 547 CB LEU B 15 -4.307 -5.376 -12.173 1.00 0.00 C ATOM 548 CG LEU B 15 -5.293 -5.122 -11.056 1.00 0.00 C ATOM 549 CD1 LEU B 15 -6.271 -4.028 -11.478 1.00 0.00 C ATOM 550 CD2 LEU B 15 -6.012 -6.384 -10.660 1.00 0.00 C ATOM 0 H LEU B 15 -2.073 -5.140 -12.804 1.00 0.00 H new ATOM 0 HA LEU B 15 -3.176 -6.696 -10.829 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.741 -4.463 -12.358 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.859 -5.599 -13.086 1.00 0.00 H new ATOM 0 HG LEU B 15 -4.748 -4.783 -10.175 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -6.982 -3.845 -10.672 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -5.721 -3.111 -11.692 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -6.809 -4.346 -12.371 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -6.713 -6.166 -9.855 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -6.556 -6.777 -11.519 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -5.288 -7.124 -10.320 1.00 0.00 H new ATOM 562 N TYR B 16 -3.946 -7.948 -13.767 1.00 0.00 N ATOM 563 CA TYR B 16 -4.423 -9.093 -14.545 1.00 0.00 C ATOM 564 C TYR B 16 -3.561 -10.342 -14.300 1.00 0.00 C ATOM 565 O TYR B 16 -4.073 -11.458 -14.260 1.00 0.00 O ATOM 566 CB TYR B 16 -4.421 -8.648 -16.023 1.00 0.00 C ATOM 567 CG TYR B 16 -5.240 -9.452 -17.018 1.00 0.00 C ATOM 568 CD1 TYR B 16 -6.226 -8.791 -17.779 1.00 0.00 C ATOM 569 CD2 TYR B 16 -4.998 -10.821 -17.230 1.00 0.00 C ATOM 570 CE1 TYR B 16 -7.003 -9.518 -18.707 1.00 0.00 C ATOM 571 CE2 TYR B 16 -5.777 -11.552 -18.141 1.00 0.00 C ATOM 572 CZ TYR B 16 -6.790 -10.905 -18.881 1.00 0.00 C ATOM 573 OH TYR B 16 -7.556 -11.604 -19.765 1.00 0.00 O ATOM 0 H TYR B 16 -3.663 -7.174 -14.368 1.00 0.00 H new ATOM 0 HA TYR B 16 -5.429 -9.385 -14.243 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -4.772 -7.617 -16.060 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -3.387 -8.646 -16.368 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -6.387 -7.731 -17.652 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -4.206 -11.315 -16.687 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -7.762 -9.013 -19.286 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -5.601 -12.609 -18.276 1.00 0.00 H new ATOM 0 HH TYR B 16 -7.280 -12.544 -19.765 1.00 0.00 H new ATOM 583 N LEU B 17 -2.263 -10.160 -14.050 1.00 0.00 N ATOM 584 CA LEU B 17 -1.302 -11.229 -13.769 1.00 0.00 C ATOM 585 C LEU B 17 -1.375 -11.664 -12.303 1.00 0.00 C ATOM 586 O LEU B 17 -1.354 -12.849 -11.976 1.00 0.00 O ATOM 587 CB LEU B 17 0.087 -10.653 -14.082 1.00 0.00 C ATOM 588 CG LEU B 17 1.254 -11.608 -13.797 1.00 0.00 C ATOM 589 CD1 LEU B 17 1.183 -12.899 -14.618 1.00 0.00 C ATOM 590 CD2 LEU B 17 2.582 -10.912 -14.101 1.00 0.00 C ATOM 0 H LEU B 17 -1.837 -9.233 -14.037 1.00 0.00 H new ATOM 0 HA LEU B 17 -1.517 -12.111 -14.373 1.00 0.00 H new ATOM 0 HB2 LEU B 17 0.118 -10.366 -15.133 1.00 0.00 H new ATOM 0 HB3 LEU B 17 0.228 -9.743 -13.499 1.00 0.00 H new ATOM 0 HG LEU B 17 1.184 -11.876 -12.743 1.00 0.00 H new ATOM 0 HD11 LEU B 17 2.035 -13.533 -14.373 1.00 0.00 H new ATOM 0 HD12 LEU B 17 0.258 -13.427 -14.386 1.00 0.00 H new ATOM 0 HD13 LEU B 17 1.205 -12.656 -15.680 1.00 0.00 H new ATOM 0 HD21 LEU B 17 3.406 -11.595 -13.897 1.00 0.00 H new ATOM 0 HD22 LEU B 17 2.607 -10.617 -15.150 1.00 0.00 H new ATOM 0 HD23 LEU B 17 2.681 -10.026 -13.473 1.00 0.00 H new ATOM 602 N VAL B 18 -1.478 -10.663 -11.431 1.00 0.00 N ATOM 603 CA VAL B 18 -1.538 -10.753 -9.977 1.00 0.00 C ATOM 604 C VAL B 18 -2.816 -11.474 -9.546 1.00 0.00 C ATOM 605 O VAL B 18 -2.787 -12.327 -8.661 1.00 0.00 O ATOM 606 CB VAL B 18 -1.471 -9.319 -9.414 1.00 0.00 C ATOM 607 CG1 VAL B 18 -1.727 -9.361 -7.912 1.00 0.00 C ATOM 608 CG2 VAL B 18 -0.114 -8.655 -9.708 1.00 0.00 C ATOM 0 H VAL B 18 -1.525 -9.695 -11.749 1.00 0.00 H new ATOM 0 HA VAL B 18 -0.701 -11.333 -9.587 1.00 0.00 H new ATOM 0 HB VAL B 18 -2.237 -8.718 -9.904 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -1.681 -8.350 -7.507 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -2.714 -9.783 -7.723 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -0.969 -9.979 -7.431 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -0.106 -7.646 -9.296 1.00 0.00 H new ATOM 0 HG22 VAL B 18 0.684 -9.240 -9.251 1.00 0.00 H new ATOM 0 HG23 VAL B 18 0.042 -8.608 -10.786 1.00 0.00 H new ATOM 618 N CYS B 19 -3.928 -11.192 -10.223 1.00 0.00 N ATOM 619 CA CYS B 19 -5.188 -11.894 -10.009 1.00 0.00 C ATOM 620 C CYS B 19 -5.213 -13.204 -10.802 1.00 0.00 C ATOM 621 O CYS B 19 -5.867 -14.159 -10.381 1.00 0.00 O ATOM 622 CB CYS B 19 -6.337 -10.985 -10.447 1.00 0.00 C ATOM 623 SG CYS B 19 -6.449 -9.383 -9.623 1.00 0.00 S ATOM 0 H CYS B 19 -3.978 -10.466 -10.938 1.00 0.00 H new ATOM 0 HA CYS B 19 -5.295 -12.139 -8.952 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -6.247 -10.812 -11.519 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -7.274 -11.518 -10.288 1.00 0.00 H new ATOM 674 N GLY B 23 -10.566 -12.034 -11.166 1.00 0.00 N ATOM 675 CA GLY B 23 -11.328 -10.804 -11.394 1.00 0.00 C ATOM 676 C GLY B 23 -10.895 -9.644 -10.493 1.00 0.00 C ATOM 677 O GLY B 23 -10.185 -9.835 -9.509 1.00 0.00 O ATOM 0 HA2 GLY B 23 -11.218 -10.505 -12.436 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -12.387 -11.006 -11.230 1.00 0.00 H new ATOM 681 N PHE B 24 -11.263 -8.428 -10.891 1.00 0.00 N ATOM 682 CA PHE B 24 -10.828 -7.130 -10.360 1.00 0.00 C ATOM 683 C PHE B 24 -11.524 -5.946 -11.071 1.00 0.00 C ATOM 684 O PHE B 24 -12.202 -6.116 -12.088 1.00 0.00 O ATOM 685 CB PHE B 24 -9.324 -6.977 -10.640 1.00 0.00 C ATOM 686 CG PHE B 24 -8.904 -7.094 -12.098 1.00 0.00 C ATOM 687 CD1 PHE B 24 -8.750 -5.938 -12.887 1.00 0.00 C ATOM 688 CD2 PHE B 24 -8.584 -8.354 -12.640 1.00 0.00 C ATOM 689 CE1 PHE B 24 -8.260 -6.042 -14.201 1.00 0.00 C ATOM 690 CE2 PHE B 24 -8.154 -8.464 -13.971 1.00 0.00 C ATOM 691 CZ PHE B 24 -7.984 -7.305 -14.751 1.00 0.00 C ATOM 0 H PHE B 24 -11.928 -8.311 -11.656 1.00 0.00 H new ATOM 0 HA PHE B 24 -11.073 -7.110 -9.298 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -9.002 -6.005 -10.266 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -8.788 -7.733 -10.066 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -9.008 -4.970 -12.483 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -8.670 -9.240 -12.028 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -8.096 -5.150 -14.788 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -7.954 -9.436 -14.396 1.00 0.00 H new ATOM 0 HZ PHE B 24 -7.641 -7.386 -15.772 1.00 0.00 H new