USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=7 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 8 THR OG1 : rot -105:sc= 1.25 USER MOD Set 1.2: A 9 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 5 GLN : amide:sc= 0.667 K(o=1.4,f=0.068) USER MOD Set 2.2: A 15 GLN : amide:sc= 0.684 K(o=1.4,f=0.068) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.937 K(o=0.94,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 4 GLN : amide:sc=-0.00104 X(o=-0.001,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.278 X(o=-0.28,f=-0.22) 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 10 N ILE A 2 -4.721 2.789 -5.615 1.00 0.00 N ATOM 11 CA ILE A 2 -3.412 2.134 -5.828 1.00 0.00 C ATOM 12 C ILE A 2 -2.664 2.703 -7.039 1.00 0.00 C ATOM 13 O ILE A 2 -1.452 2.879 -6.970 1.00 0.00 O ATOM 14 CB ILE A 2 -3.591 0.605 -5.914 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.252 -0.082 -6.234 1.00 0.00 C ATOM 16 CG2 ILE A 2 -4.652 0.256 -6.959 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.219 -1.601 -6.058 1.00 0.00 C ATOM 0 HA ILE A 2 -2.782 2.352 -4.966 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.930 0.238 -4.946 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.984 0.150 -7.265 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.481 0.354 -5.598 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.770 -0.826 -7.011 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.602 0.711 -6.679 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.342 0.634 -7.933 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.227 -1.975 -6.312 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.448 -1.852 -5.022 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.958 -2.059 -6.715 1.00 0.00 H new ATOM 29 N VAL A 3 -3.373 3.060 -8.116 1.00 0.00 N ATOM 30 CA VAL A 3 -2.883 3.806 -9.281 1.00 0.00 C ATOM 31 C VAL A 3 -1.995 4.974 -8.894 1.00 0.00 C ATOM 32 O VAL A 3 -0.932 5.145 -9.475 1.00 0.00 O ATOM 33 CB VAL A 3 -4.068 4.363 -10.096 1.00 0.00 C ATOM 34 CG1 VAL A 3 -3.605 4.896 -11.456 1.00 0.00 C ATOM 35 CG2 VAL A 3 -5.173 3.335 -10.375 1.00 0.00 C ATOM 0 H VAL A 3 -4.361 2.822 -8.203 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.297 3.101 -9.871 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.475 5.156 -9.468 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.463 5.282 -12.007 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.881 5.696 -11.306 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.142 4.089 -12.024 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.969 3.805 -10.952 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.759 2.500 -10.940 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.577 2.969 -9.431 1.00 0.00 H new ATOM 45 N GLU A 4 -2.376 5.739 -7.871 1.00 0.00 N ATOM 46 CA GLU A 4 -1.585 6.899 -7.458 1.00 0.00 C ATOM 47 C GLU A 4 -0.196 6.499 -6.912 1.00 0.00 C ATOM 48 O GLU A 4 0.775 7.241 -7.063 1.00 0.00 O ATOM 49 CB GLU A 4 -2.392 7.730 -6.454 1.00 0.00 C ATOM 50 CG GLU A 4 -1.646 9.002 -6.031 1.00 0.00 C ATOM 51 CD GLU A 4 -2.573 9.962 -5.265 1.00 0.00 C ATOM 52 OE1 GLU A 4 -2.567 9.953 -4.010 1.00 0.00 O ATOM 53 OE2 GLU A 4 -3.316 10.729 -5.928 1.00 0.00 O ATOM 0 H GLU A 4 -3.218 5.579 -7.318 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.382 7.514 -8.335 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.351 8.002 -6.896 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.607 7.126 -5.573 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.795 8.736 -5.404 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.248 9.503 -6.913 1.00 0.00 H new ATOM 60 N GLN A 5 -0.089 5.296 -6.341 1.00 0.00 N ATOM 61 CA GLN A 5 1.149 4.669 -5.867 1.00 0.00 C ATOM 62 C GLN A 5 1.923 3.950 -6.989 1.00 0.00 C ATOM 63 O GLN A 5 3.132 4.125 -7.099 1.00 0.00 O ATOM 64 CB GLN A 5 0.804 3.701 -4.711 1.00 0.00 C ATOM 65 CG GLN A 5 1.601 3.967 -3.427 1.00 0.00 C ATOM 66 CD GLN A 5 3.095 3.679 -3.571 1.00 0.00 C ATOM 67 OE1 GLN A 5 3.539 2.539 -3.562 1.00 0.00 O ATOM 68 NE2 GLN A 5 3.928 4.692 -3.701 1.00 0.00 N ATOM 0 H GLN A 5 -0.905 4.703 -6.189 1.00 0.00 H new ATOM 0 HA GLN A 5 1.816 5.453 -5.508 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -0.261 3.777 -4.490 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.989 2.678 -5.038 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.466 5.008 -3.133 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.196 3.353 -2.623 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.571 5.648 -3.710 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.929 4.520 -3.793 1.00 0.00 H new ATOM 77 N CYS A 6 1.243 3.173 -7.838 1.00 0.00 N ATOM 78 CA CYS A 6 1.877 2.330 -8.857 1.00 0.00 C ATOM 79 C CYS A 6 2.186 3.041 -10.171 1.00 0.00 C ATOM 80 O CYS A 6 3.102 2.626 -10.873 1.00 0.00 O ATOM 81 CB CYS A 6 1.064 1.076 -9.088 1.00 0.00 C ATOM 82 SG CYS A 6 0.773 0.090 -7.604 1.00 0.00 S ATOM 0 H CYS A 6 0.225 3.111 -7.837 1.00 0.00 H new ATOM 0 HA CYS A 6 2.852 2.061 -8.451 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.102 1.356 -9.518 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.575 0.457 -9.826 1.00 0.00 H new ATOM 87 N CYS A 7 1.480 4.116 -10.514 1.00 0.00 N ATOM 88 CA CYS A 7 1.785 4.885 -11.716 1.00 0.00 C ATOM 89 C CYS A 7 2.971 5.844 -11.472 1.00 0.00 C ATOM 90 O CYS A 7 3.769 6.097 -12.377 1.00 0.00 O ATOM 91 CB CYS A 7 0.501 5.603 -12.157 1.00 0.00 C ATOM 92 SG CYS A 7 0.628 6.719 -13.579 1.00 0.00 S ATOM 0 H CYS A 7 0.692 4.474 -9.975 1.00 0.00 H new ATOM 0 HA CYS A 7 2.108 4.231 -12.526 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.248 4.846 -12.387 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.125 6.176 -11.309 1.00 0.00 H new ATOM 97 N THR A 8 3.139 6.327 -10.232 1.00 0.00 N ATOM 98 CA THR A 8 4.247 7.216 -9.820 1.00 0.00 C ATOM 99 C THR A 8 5.486 6.461 -9.344 1.00 0.00 C ATOM 100 O THR A 8 6.610 6.874 -9.639 1.00 0.00 O ATOM 101 CB THR A 8 3.819 8.177 -8.700 1.00 0.00 C ATOM 102 OG1 THR A 8 3.480 7.480 -7.521 1.00 0.00 O ATOM 103 CG2 THR A 8 2.629 9.026 -9.119 1.00 0.00 C ATOM 0 H THR A 8 2.498 6.109 -9.469 1.00 0.00 H new ATOM 0 HA THR A 8 4.503 7.772 -10.722 1.00 0.00 H new ATOM 0 HB THR A 8 4.675 8.823 -8.506 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.506 7.469 -7.416 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.353 9.694 -8.303 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.894 9.616 -9.997 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.786 8.378 -9.358 1.00 0.00 H new ATOM 111 N SER A 9 5.287 5.358 -8.617 1.00 0.00 N ATOM 112 CA SER A 9 6.335 4.557 -7.971 1.00 0.00 C ATOM 113 C SER A 9 6.164 3.067 -8.289 1.00 0.00 C ATOM 114 O SER A 9 5.293 2.671 -9.058 1.00 0.00 O ATOM 115 CB SER A 9 6.356 4.772 -6.446 1.00 0.00 C ATOM 116 OG SER A 9 6.093 6.116 -6.068 1.00 0.00 O ATOM 0 H SER A 9 4.353 4.982 -8.455 1.00 0.00 H new ATOM 0 HA SER A 9 7.290 4.895 -8.374 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.616 4.119 -5.983 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.330 4.476 -6.057 1.00 0.00 H new ATOM 0 HG SER A 9 6.118 6.192 -5.091 1.00 0.00 H new ATOM 122 N ILE A 10 7.020 2.219 -7.725 1.00 0.00 N ATOM 123 CA ILE A 10 7.121 0.799 -8.092 1.00 0.00 C ATOM 124 C ILE A 10 6.140 -0.124 -7.357 1.00 0.00 C ATOM 125 O ILE A 10 5.933 -0.021 -6.147 1.00 0.00 O ATOM 126 CB ILE A 10 8.580 0.326 -7.982 1.00 0.00 C ATOM 127 CG1 ILE A 10 9.160 0.597 -6.573 1.00 0.00 C ATOM 128 CG2 ILE A 10 9.376 1.026 -9.096 1.00 0.00 C ATOM 129 CD1 ILE A 10 10.589 0.105 -6.377 1.00 0.00 C ATOM 0 H ILE A 10 7.673 2.496 -6.992 1.00 0.00 H new ATOM 0 HA ILE A 10 6.808 0.725 -9.133 1.00 0.00 H new ATOM 0 HB ILE A 10 8.645 -0.754 -8.114 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.128 1.669 -6.380 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.519 0.120 -5.831 1.00 0.00 H new ATOM 0 HG21 ILE A 10 10.419 0.714 -9.049 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.959 0.755 -10.066 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.314 2.106 -8.964 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.917 0.335 -5.363 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.628 -0.973 -6.535 1.00 0.00 H new ATOM 0 HD13 ILE A 10 11.246 0.600 -7.092 1.00 0.00 H new ATOM 141 N CYS A 11 5.565 -1.068 -8.107 1.00 0.00 N ATOM 142 CA CYS A 11 4.624 -2.078 -7.628 1.00 0.00 C ATOM 143 C CYS A 11 4.883 -3.465 -8.242 1.00 0.00 C ATOM 144 O CYS A 11 5.598 -3.613 -9.235 1.00 0.00 O ATOM 145 CB CYS A 11 3.201 -1.606 -7.933 1.00 0.00 C ATOM 146 SG CYS A 11 2.644 -0.233 -6.910 1.00 0.00 S ATOM 0 H CYS A 11 5.752 -1.151 -9.106 1.00 0.00 H new ATOM 0 HA CYS A 11 4.761 -2.192 -6.553 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.145 -1.310 -8.981 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.516 -2.444 -7.801 1.00 0.00 H new ATOM 151 N SER A 12 4.286 -4.477 -7.613 1.00 0.00 N ATOM 152 CA SER A 12 4.366 -5.912 -7.920 1.00 0.00 C ATOM 153 C SER A 12 3.126 -6.612 -7.360 1.00 0.00 C ATOM 154 O SER A 12 2.216 -5.948 -6.859 1.00 0.00 O ATOM 155 CB SER A 12 5.635 -6.485 -7.282 1.00 0.00 C ATOM 156 OG SER A 12 5.552 -6.405 -5.871 1.00 0.00 O ATOM 0 H SER A 12 3.683 -4.304 -6.809 1.00 0.00 H new ATOM 0 HA SER A 12 4.405 -6.069 -8.998 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.768 -7.523 -7.587 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.508 -5.935 -7.634 1.00 0.00 H new ATOM 0 HG SER A 12 6.368 -6.776 -5.474 1.00 0.00 H new ATOM 162 N LEU A 13 3.073 -7.947 -7.372 1.00 0.00 N ATOM 163 CA LEU A 13 1.989 -8.716 -6.756 1.00 0.00 C ATOM 164 C LEU A 13 1.746 -8.291 -5.295 1.00 0.00 C ATOM 165 O LEU A 13 0.607 -8.244 -4.834 1.00 0.00 O ATOM 166 CB LEU A 13 2.277 -10.240 -6.812 1.00 0.00 C ATOM 167 CG LEU A 13 3.360 -10.818 -7.754 1.00 0.00 C ATOM 168 CD1 LEU A 13 3.480 -12.322 -7.493 1.00 0.00 C ATOM 169 CD2 LEU A 13 3.111 -10.645 -9.252 1.00 0.00 C ATOM 0 H LEU A 13 3.786 -8.528 -7.813 1.00 0.00 H new ATOM 0 HA LEU A 13 1.089 -8.504 -7.332 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.536 -10.552 -5.800 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.338 -10.732 -7.067 1.00 0.00 H new ATOM 0 HG LEU A 13 4.261 -10.249 -7.523 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.240 -12.746 -8.149 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.764 -12.489 -6.454 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.522 -12.803 -7.689 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.935 -11.088 -9.811 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.179 -11.140 -9.525 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.041 -9.583 -9.489 1.00 0.00 H new ATOM 181 N TYR A 14 2.814 -7.888 -4.604 1.00 0.00 N ATOM 182 CA TYR A 14 2.797 -7.397 -3.228 1.00 0.00 C ATOM 183 C TYR A 14 1.941 -6.126 -3.028 1.00 0.00 C ATOM 184 O TYR A 14 1.504 -5.856 -1.907 1.00 0.00 O ATOM 185 CB TYR A 14 4.256 -7.167 -2.796 1.00 0.00 C ATOM 186 CG TYR A 14 4.592 -7.796 -1.461 1.00 0.00 C ATOM 187 CD1 TYR A 14 4.959 -9.154 -1.422 1.00 0.00 C ATOM 188 CD2 TYR A 14 4.512 -7.049 -0.270 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.259 -9.766 -0.188 1.00 0.00 C ATOM 190 CE2 TYR A 14 4.816 -7.656 0.966 1.00 0.00 C ATOM 191 CZ TYR A 14 5.190 -9.020 1.009 1.00 0.00 C ATOM 192 OH TYR A 14 5.482 -9.620 2.198 1.00 0.00 O ATOM 0 H TYR A 14 3.752 -7.896 -5.006 1.00 0.00 H new ATOM 0 HA TYR A 14 2.318 -8.148 -2.600 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.921 -7.572 -3.558 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.447 -6.095 -2.743 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.011 -9.727 -2.336 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.218 -6.010 -0.303 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.542 -10.808 -0.158 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.763 -7.081 1.878 1.00 0.00 H new ATOM 0 HH TYR A 14 5.388 -8.969 2.925 1.00 0.00 H new ATOM 202 N GLN A 15 1.670 -5.360 -4.097 1.00 0.00 N ATOM 203 CA GLN A 15 0.766 -4.203 -4.093 1.00 0.00 C ATOM 204 C GLN A 15 -0.548 -4.516 -4.838 1.00 0.00 C ATOM 205 O GLN A 15 -1.630 -4.304 -4.292 1.00 0.00 O ATOM 206 CB GLN A 15 1.493 -2.989 -4.696 1.00 0.00 C ATOM 207 CG GLN A 15 2.773 -2.617 -3.918 1.00 0.00 C ATOM 208 CD GLN A 15 2.764 -1.174 -3.411 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.911 -0.769 -2.632 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.697 -0.340 -3.814 1.00 0.00 N ATOM 0 H GLN A 15 2.086 -5.535 -5.012 1.00 0.00 H new ATOM 0 HA GLN A 15 0.489 -3.967 -3.066 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.752 -3.203 -5.733 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.817 -2.134 -4.707 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.887 -3.294 -3.071 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.640 -2.765 -4.562 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.418 -0.656 -4.463 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.700 0.623 -3.478 1.00 0.00 H new ATOM 219 N LEU A 16 -0.468 -5.074 -6.049 1.00 0.00 N ATOM 220 CA LEU A 16 -1.607 -5.302 -6.961 1.00 0.00 C ATOM 221 C LEU A 16 -2.622 -6.324 -6.444 1.00 0.00 C ATOM 222 O LEU A 16 -3.782 -6.261 -6.837 1.00 0.00 O ATOM 223 CB LEU A 16 -1.065 -5.795 -8.306 1.00 0.00 C ATOM 224 CG LEU A 16 -0.469 -4.775 -9.273 1.00 0.00 C ATOM 225 CD1 LEU A 16 -1.561 -3.924 -9.893 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.488 -3.763 -8.665 1.00 0.00 C ATOM 0 H LEU A 16 0.418 -5.392 -6.441 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.133 -4.351 -7.049 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.299 -6.542 -8.100 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.878 -6.306 -8.823 1.00 0.00 H new ATOM 0 HG LEU A 16 0.073 -5.405 -9.978 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.115 -3.203 -10.579 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.255 -4.563 -10.439 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.098 -3.393 -9.107 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.849 -3.090 -9.443 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.030 -3.187 -7.899 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.333 -4.285 -8.217 1.00 0.00 H new ATOM 238 N GLU A 17 -2.236 -7.245 -5.553 1.00 0.00 N ATOM 239 CA GLU A 17 -3.154 -8.286 -5.053 1.00 0.00 C ATOM 240 C GLU A 17 -4.208 -7.722 -4.074 1.00 0.00 C ATOM 241 O GLU A 17 -5.087 -8.430 -3.586 1.00 0.00 O ATOM 242 CB GLU A 17 -2.354 -9.496 -4.541 1.00 0.00 C ATOM 243 CG GLU A 17 -3.093 -10.821 -4.745 1.00 0.00 C ATOM 244 CD GLU A 17 -2.309 -11.983 -4.109 1.00 0.00 C ATOM 245 OE1 GLU A 17 -1.503 -12.637 -4.813 1.00 0.00 O ATOM 246 OE2 GLU A 17 -2.509 -12.262 -2.901 1.00 0.00 O ATOM 0 H GLU A 17 -1.296 -7.294 -5.161 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.760 -8.660 -5.879 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.394 -9.537 -5.057 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.141 -9.363 -3.480 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.087 -10.761 -4.302 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.229 -11.007 -5.810 1.00 0.00 H new ATOM 253 N ASN A 18 -4.155 -6.404 -3.849 1.00 0.00 N ATOM 254 CA ASN A 18 -5.182 -5.612 -3.178 1.00 0.00 C ATOM 255 C ASN A 18 -6.342 -5.221 -4.115 1.00 0.00 C ATOM 256 O ASN A 18 -7.402 -4.834 -3.618 1.00 0.00 O ATOM 257 CB ASN A 18 -4.529 -4.349 -2.588 1.00 0.00 C ATOM 258 CG ASN A 18 -3.666 -4.650 -1.377 1.00 0.00 C ATOM 259 OD1 ASN A 18 -4.151 -4.840 -0.268 1.00 0.00 O ATOM 260 ND2 ASN A 18 -2.366 -4.719 -1.551 1.00 0.00 N ATOM 0 H ASN A 18 -3.358 -5.839 -4.144 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.615 -6.226 -2.388 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -3.920 -3.868 -3.353 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.307 -3.639 -2.308 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.756 -4.931 -0.761 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.966 -4.560 -2.476 1.00 0.00 H new ATOM 267 N TYR A 19 -6.179 -5.312 -5.444 1.00 0.00 N ATOM 268 CA TYR A 19 -7.244 -4.947 -6.385 1.00 0.00 C ATOM 269 C TYR A 19 -8.257 -6.066 -6.612 1.00 0.00 C ATOM 270 O TYR A 19 -9.395 -5.802 -7.015 1.00 0.00 O ATOM 271 CB TYR A 19 -6.642 -4.681 -7.750 1.00 0.00 C ATOM 272 CG TYR A 19 -6.160 -3.296 -8.060 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.835 -3.148 -8.480 1.00 0.00 C ATOM 274 CD2 TYR A 19 -7.097 -2.275 -8.262 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.499 -2.086 -9.333 1.00 0.00 C ATOM 276 CE2 TYR A 19 -6.726 -1.129 -8.991 1.00 0.00 C ATOM 277 CZ TYR A 19 -5.455 -1.080 -9.609 1.00 0.00 C ATOM 278 OH TYR A 19 -5.147 -0.055 -10.445 1.00 0.00 O ATOM 0 H TYR A 19 -5.320 -5.635 -5.889 1.00 0.00 H new ATOM 0 HA TYR A 19 -7.738 -4.080 -5.946 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -5.801 -5.362 -7.880 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.387 -4.948 -8.499 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.078 -3.844 -8.151 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -8.096 -2.366 -7.862 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.516 -2.037 -9.777 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -7.406 -0.295 -9.077 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.918 0.545 -10.524 1.00 0.00 H new ATOM 288 N CYS A 20 -7.804 -7.311 -6.465 1.00 0.00 N ATOM 289 CA CYS A 20 -8.583 -8.480 -6.806 1.00 0.00 C ATOM 290 C CYS A 20 -9.932 -8.500 -6.077 1.00 0.00 C ATOM 291 O CYS A 20 -10.088 -7.939 -4.987 1.00 0.00 O ATOM 292 CB CYS A 20 -7.871 -9.779 -6.430 1.00 0.00 C ATOM 293 SG CYS A 20 -6.074 -9.976 -6.567 1.00 0.00 S ATOM 0 H CYS A 20 -6.876 -7.528 -6.102 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.724 -8.419 -7.885 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.130 -9.988 -5.392 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.319 -10.567 -7.035 1.00 0.00 H new ATOM 385 N GLN B 4 7.934 -2.455 -10.745 1.00 0.00 N ATOM 386 CA GLN B 4 7.846 -1.499 -11.859 1.00 0.00 C ATOM 387 C GLN B 4 6.748 -0.449 -11.669 1.00 0.00 C ATOM 388 O GLN B 4 5.741 -0.707 -11.006 1.00 0.00 O ATOM 389 CB GLN B 4 7.605 -2.317 -13.141 1.00 0.00 C ATOM 390 CG GLN B 4 7.927 -1.575 -14.448 1.00 0.00 C ATOM 391 CD GLN B 4 8.264 -2.551 -15.578 1.00 0.00 C ATOM 392 OE1 GLN B 4 9.332 -2.507 -16.175 1.00 0.00 O ATOM 393 NE2 GLN B 4 7.392 -3.487 -15.900 1.00 0.00 N ATOM 0 HA GLN B 4 8.776 -0.933 -11.915 1.00 0.00 H new ATOM 0 HB2 GLN B 4 8.209 -3.223 -13.096 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.561 -2.630 -13.165 1.00 0.00 H new ATOM 0 HG2 GLN B 4 7.075 -0.961 -14.738 1.00 0.00 H new ATOM 0 HG3 GLN B 4 8.767 -0.899 -14.287 1.00 0.00 H new ATOM 0 HE21 GLN B 4 6.497 -3.539 -15.414 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.613 -4.158 -16.635 1.00 0.00 H new ATOM 402 N HIS B 5 6.930 0.731 -12.269 1.00 0.00 N ATOM 403 CA HIS B 5 5.897 1.763 -12.375 1.00 0.00 C ATOM 404 C HIS B 5 4.985 1.525 -13.591 1.00 0.00 C ATOM 405 O HIS B 5 5.446 1.164 -14.675 1.00 0.00 O ATOM 406 CB HIS B 5 6.525 3.163 -12.378 1.00 0.00 C ATOM 407 CG HIS B 5 7.699 3.345 -13.314 1.00 0.00 C ATOM 408 ND1 HIS B 5 8.992 3.640 -12.946 1.00 0.00 N ATOM 409 CD2 HIS B 5 7.692 3.215 -14.679 1.00 0.00 C ATOM 410 CE1 HIS B 5 9.746 3.703 -14.057 1.00 0.00 C ATOM 411 NE2 HIS B 5 8.996 3.444 -15.144 1.00 0.00 N ATOM 0 H HIS B 5 7.814 0.999 -12.701 1.00 0.00 H new ATOM 0 HA HIS B 5 5.258 1.698 -11.494 1.00 0.00 H new ATOM 0 HB2 HIS B 5 5.755 3.888 -12.643 1.00 0.00 H new ATOM 0 HB3 HIS B 5 6.850 3.399 -11.365 1.00 0.00 H new ATOM 0 HD2 HIS B 5 6.833 2.978 -15.289 1.00 0.00 H new ATOM 0 HE1 HIS B 5 10.802 3.929 -14.075 1.00 0.00 H new ATOM 0 HE2 HIS B 5 9.313 3.419 -16.113 1.00 0.00 H new ATOM 419 N LEU B 6 3.677 1.677 -13.397 1.00 0.00 N ATOM 420 CA LEU B 6 2.618 1.307 -14.334 1.00 0.00 C ATOM 421 C LEU B 6 1.352 2.139 -14.107 1.00 0.00 C ATOM 422 O LEU B 6 0.888 2.294 -12.981 1.00 0.00 O ATOM 423 CB LEU B 6 2.217 -0.152 -14.106 1.00 0.00 C ATOM 424 CG LEU B 6 3.322 -1.179 -14.008 1.00 0.00 C ATOM 425 CD1 LEU B 6 2.783 -2.445 -13.341 1.00 0.00 C ATOM 426 CD2 LEU B 6 3.934 -1.613 -15.337 1.00 0.00 C ATOM 0 H LEU B 6 3.308 2.083 -12.537 1.00 0.00 H new ATOM 0 HA LEU B 6 3.008 1.475 -15.338 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.633 -0.199 -13.187 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.555 -0.449 -14.920 1.00 0.00 H new ATOM 0 HG LEU B 6 4.105 -0.682 -13.435 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.579 -3.186 -13.270 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.421 -2.204 -12.341 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.964 -2.849 -13.936 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.716 -2.350 -15.154 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.161 -2.052 -15.967 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.363 -0.747 -15.840 1.00 0.00 H new ATOM 438 N CYS B 7 0.719 2.567 -15.187 1.00 0.00 N ATOM 439 CA CYS B 7 -0.426 3.469 -15.210 1.00 0.00 C ATOM 440 C CYS B 7 -1.542 2.836 -16.049 1.00 0.00 C ATOM 441 O CYS B 7 -1.290 2.454 -17.194 1.00 0.00 O ATOM 442 CB CYS B 7 0.036 4.786 -15.849 1.00 0.00 C ATOM 443 SG CYS B 7 1.452 5.607 -15.065 1.00 0.00 S ATOM 0 H CYS B 7 1.004 2.280 -16.123 1.00 0.00 H new ATOM 0 HA CYS B 7 -0.806 3.653 -14.205 1.00 0.00 H new ATOM 0 HB2 CYS B 7 0.288 4.591 -16.891 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -0.805 5.480 -15.849 1.00 0.00 H new ATOM 448 N GLY B 8 -2.755 2.702 -15.500 1.00 0.00 N ATOM 449 CA GLY B 8 -3.933 2.268 -16.265 1.00 0.00 C ATOM 450 C GLY B 8 -3.735 0.886 -16.889 1.00 0.00 C ATOM 451 O GLY B 8 -3.613 -0.099 -16.168 1.00 0.00 O ATOM 0 H GLY B 8 -2.949 2.890 -14.516 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.804 2.248 -15.609 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.142 2.994 -17.051 1.00 0.00 H new ATOM 455 N SER B 9 -3.646 0.807 -18.217 1.00 0.00 N ATOM 456 CA SER B 9 -3.419 -0.433 -18.977 1.00 0.00 C ATOM 457 C SER B 9 -2.158 -1.206 -18.566 1.00 0.00 C ATOM 458 O SER B 9 -2.207 -2.430 -18.471 1.00 0.00 O ATOM 459 CB SER B 9 -3.295 -0.093 -20.466 1.00 0.00 C ATOM 460 OG SER B 9 -4.455 0.592 -20.919 1.00 0.00 O ATOM 0 H SER B 9 -3.732 1.627 -18.817 1.00 0.00 H new ATOM 0 HA SER B 9 -4.274 -1.074 -18.762 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.413 0.525 -20.632 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.157 -1.007 -21.043 1.00 0.00 H new ATOM 0 HG SER B 9 -4.359 0.803 -21.871 1.00 0.00 H new ATOM 466 N HIS B 10 -1.040 -0.530 -18.270 1.00 0.00 N ATOM 467 CA HIS B 10 0.163 -1.196 -17.737 1.00 0.00 C ATOM 468 C HIS B 10 -0.072 -1.727 -16.327 1.00 0.00 C ATOM 469 O HIS B 10 0.420 -2.793 -15.968 1.00 0.00 O ATOM 470 CB HIS B 10 1.340 -0.218 -17.668 1.00 0.00 C ATOM 471 CG HIS B 10 1.783 0.296 -19.006 1.00 0.00 C ATOM 472 ND1 HIS B 10 2.571 -0.338 -19.936 1.00 0.00 N ATOM 473 CD2 HIS B 10 1.452 1.517 -19.508 1.00 0.00 C ATOM 474 CE1 HIS B 10 2.714 0.491 -20.984 1.00 0.00 C ATOM 475 NE2 HIS B 10 2.047 1.643 -20.771 1.00 0.00 N ATOM 0 H HIS B 10 -0.940 0.478 -18.390 1.00 0.00 H new ATOM 0 HA HIS B 10 0.387 -2.021 -18.413 1.00 0.00 H new ATOM 0 HB2 HIS B 10 1.061 0.627 -17.039 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.182 -0.712 -17.183 1.00 0.00 H new ATOM 0 HD2 HIS B 10 0.838 2.259 -19.019 1.00 0.00 H new ATOM 0 HE1 HIS B 10 3.284 0.266 -21.873 1.00 0.00 H new ATOM 0 HE2 HIS B 10 1.987 2.443 -21.401 1.00 0.00 H new ATOM 483 N LEU B 11 -0.811 -0.970 -15.514 1.00 0.00 N ATOM 484 CA LEU B 11 -1.047 -1.314 -14.120 1.00 0.00 C ATOM 485 C LEU B 11 -1.983 -2.523 -14.067 1.00 0.00 C ATOM 486 O LEU B 11 -1.725 -3.462 -13.321 1.00 0.00 O ATOM 487 CB LEU B 11 -1.558 -0.066 -13.380 1.00 0.00 C ATOM 488 CG LEU B 11 -1.516 -0.135 -11.847 1.00 0.00 C ATOM 489 CD1 LEU B 11 -0.248 -0.693 -11.239 1.00 0.00 C ATOM 490 CD2 LEU B 11 -1.928 1.180 -11.249 1.00 0.00 C ATOM 0 H LEU B 11 -1.260 -0.103 -15.808 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.135 -1.614 -13.604 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.968 0.792 -13.703 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.587 0.121 -13.689 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.252 -0.891 -11.575 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.335 -0.693 -10.152 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.094 -1.713 -11.590 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.600 -0.076 -11.536 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.892 1.112 -10.162 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.248 1.962 -11.586 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.943 1.421 -11.564 1.00 0.00 H new ATOM 502 N VAL B 12 -2.974 -2.567 -14.966 1.00 0.00 N ATOM 503 CA VAL B 12 -3.795 -3.750 -15.226 1.00 0.00 C ATOM 504 C VAL B 12 -2.927 -4.884 -15.769 1.00 0.00 C ATOM 505 O VAL B 12 -3.199 -6.019 -15.442 1.00 0.00 O ATOM 506 CB VAL B 12 -4.966 -3.474 -16.195 1.00 0.00 C ATOM 507 CG1 VAL B 12 -5.707 -4.734 -16.658 1.00 0.00 C ATOM 508 CG2 VAL B 12 -5.990 -2.564 -15.504 1.00 0.00 C ATOM 0 H VAL B 12 -3.230 -1.765 -15.542 1.00 0.00 H new ATOM 0 HA VAL B 12 -4.235 -4.040 -14.272 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.520 -3.012 -17.076 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.514 -4.453 -17.335 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.012 -5.395 -17.176 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -6.123 -5.250 -15.793 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -6.818 -2.366 -16.184 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -6.366 -3.055 -14.607 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -5.514 -1.623 -15.229 1.00 0.00 H new ATOM 518 N GLU B 13 -1.842 -4.658 -16.514 1.00 0.00 N ATOM 519 CA GLU B 13 -0.985 -5.759 -16.996 1.00 0.00 C ATOM 520 C GLU B 13 -0.295 -6.500 -15.828 1.00 0.00 C ATOM 521 O GLU B 13 -0.026 -7.701 -15.933 1.00 0.00 O ATOM 522 CB GLU B 13 0.025 -5.245 -18.038 1.00 0.00 C ATOM 523 CG GLU B 13 0.645 -6.380 -18.861 1.00 0.00 C ATOM 524 CD GLU B 13 1.581 -5.822 -19.953 1.00 0.00 C ATOM 525 OE1 GLU B 13 1.127 -5.625 -21.106 1.00 0.00 O ATOM 526 OE2 GLU B 13 2.783 -5.585 -19.670 1.00 0.00 O ATOM 0 H GLU B 13 -1.532 -3.729 -16.799 1.00 0.00 H new ATOM 0 HA GLU B 13 -1.622 -6.492 -17.491 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -0.473 -4.544 -18.708 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.817 -4.693 -17.531 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.203 -7.047 -18.204 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.145 -6.973 -19.322 1.00 0.00 H new ATOM 533 N ALA B 14 -0.089 -5.825 -14.689 1.00 0.00 N ATOM 534 CA ALA B 14 0.325 -6.463 -13.444 1.00 0.00 C ATOM 535 C ALA B 14 -0.892 -7.007 -12.694 1.00 0.00 C ATOM 536 O ALA B 14 -0.924 -8.182 -12.354 1.00 0.00 O ATOM 537 CB ALA B 14 1.125 -5.460 -12.613 1.00 0.00 C ATOM 0 H ALA B 14 -0.207 -4.815 -14.611 1.00 0.00 H new ATOM 0 HA ALA B 14 0.969 -7.317 -13.653 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.439 -5.929 -11.680 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.004 -5.143 -13.173 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.503 -4.592 -12.392 1.00 0.00 H new ATOM 543 N LEU B 15 -1.942 -6.209 -12.511 1.00 0.00 N ATOM 544 CA LEU B 15 -3.194 -6.600 -11.878 1.00 0.00 C ATOM 545 C LEU B 15 -3.745 -7.925 -12.436 1.00 0.00 C ATOM 546 O LEU B 15 -4.104 -8.839 -11.707 1.00 0.00 O ATOM 547 CB LEU B 15 -4.187 -5.465 -12.153 1.00 0.00 C ATOM 548 CG LEU B 15 -5.181 -5.238 -11.038 1.00 0.00 C ATOM 549 CD1 LEU B 15 -6.144 -4.141 -11.480 1.00 0.00 C ATOM 550 CD2 LEU B 15 -5.909 -6.514 -10.687 1.00 0.00 C ATOM 0 H LEU B 15 -1.941 -5.235 -12.812 1.00 0.00 H new ATOM 0 HA LEU B 15 -3.035 -6.762 -10.812 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.632 -4.543 -12.325 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.730 -5.685 -13.072 1.00 0.00 H new ATOM 0 HG LEU B 15 -4.662 -4.924 -10.132 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -6.873 -3.958 -10.691 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -5.586 -3.226 -11.679 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -6.661 -4.455 -12.387 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -6.617 -6.319 -9.882 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -6.446 -6.879 -11.562 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -5.190 -7.266 -10.363 1.00 0.00 H new ATOM 562 N TYR B 16 -3.755 -8.053 -13.753 1.00 0.00 N ATOM 563 CA TYR B 16 -4.266 -9.187 -14.513 1.00 0.00 C ATOM 564 C TYR B 16 -3.381 -10.431 -14.317 1.00 0.00 C ATOM 565 O TYR B 16 -3.867 -11.556 -14.292 1.00 0.00 O ATOM 566 CB TYR B 16 -4.362 -8.733 -15.985 1.00 0.00 C ATOM 567 CG TYR B 16 -5.274 -9.541 -16.881 1.00 0.00 C ATOM 568 CD1 TYR B 16 -6.336 -8.889 -17.540 1.00 0.00 C ATOM 569 CD2 TYR B 16 -5.073 -10.921 -17.070 1.00 0.00 C ATOM 570 CE1 TYR B 16 -7.243 -9.642 -18.318 1.00 0.00 C ATOM 571 CE2 TYR B 16 -5.990 -11.682 -17.810 1.00 0.00 C ATOM 572 CZ TYR B 16 -7.083 -11.042 -18.438 1.00 0.00 C ATOM 573 OH TYR B 16 -7.981 -11.765 -19.165 1.00 0.00 O ATOM 0 H TYR B 16 -3.383 -7.322 -14.360 1.00 0.00 H new ATOM 0 HA TYR B 16 -5.254 -9.489 -14.164 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -4.698 -7.696 -16.001 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -3.360 -8.750 -16.414 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -6.455 -7.819 -17.450 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -4.204 -11.399 -16.641 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -8.060 -9.148 -18.822 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -5.862 -12.751 -17.899 1.00 0.00 H new ATOM 0 HH TYR B 16 -7.728 -12.712 -19.149 1.00 0.00 H new ATOM 583 N LEU B 17 -2.086 -10.258 -14.056 1.00 0.00 N ATOM 584 CA LEU B 17 -1.201 -11.363 -13.692 1.00 0.00 C ATOM 585 C LEU B 17 -1.459 -11.806 -12.246 1.00 0.00 C ATOM 586 O LEU B 17 -1.467 -12.989 -11.907 1.00 0.00 O ATOM 587 CB LEU B 17 0.237 -10.841 -13.828 1.00 0.00 C ATOM 588 CG LEU B 17 1.324 -11.882 -13.521 1.00 0.00 C ATOM 589 CD1 LEU B 17 1.313 -13.060 -14.500 1.00 0.00 C ATOM 590 CD2 LEU B 17 2.703 -11.223 -13.577 1.00 0.00 C ATOM 0 H LEU B 17 -1.622 -9.350 -14.091 1.00 0.00 H new ATOM 0 HA LEU B 17 -1.375 -12.224 -14.337 1.00 0.00 H new ATOM 0 HB2 LEU B 17 0.382 -10.472 -14.843 1.00 0.00 H new ATOM 0 HB3 LEU B 17 0.366 -9.991 -13.158 1.00 0.00 H new ATOM 0 HG LEU B 17 1.111 -12.269 -12.524 1.00 0.00 H new ATOM 0 HD11 LEU B 17 2.103 -13.762 -14.233 1.00 0.00 H new ATOM 0 HD12 LEU B 17 0.348 -13.564 -14.452 1.00 0.00 H new ATOM 0 HD13 LEU B 17 1.481 -12.693 -15.513 1.00 0.00 H new ATOM 0 HD21 LEU B 17 3.470 -11.966 -13.358 1.00 0.00 H new ATOM 0 HD22 LEU B 17 2.869 -10.811 -14.572 1.00 0.00 H new ATOM 0 HD23 LEU B 17 2.753 -10.422 -12.840 1.00 0.00 H new ATOM 602 N VAL B 18 -1.670 -10.800 -11.400 1.00 0.00 N ATOM 603 CA VAL B 18 -1.746 -10.856 -9.943 1.00 0.00 C ATOM 604 C VAL B 18 -3.102 -11.374 -9.453 1.00 0.00 C ATOM 605 O VAL B 18 -3.185 -12.060 -8.435 1.00 0.00 O ATOM 606 CB VAL B 18 -1.421 -9.434 -9.431 1.00 0.00 C ATOM 607 CG1 VAL B 18 -1.630 -9.373 -7.924 1.00 0.00 C ATOM 608 CG2 VAL B 18 0.063 -9.142 -9.685 1.00 0.00 C ATOM 0 H VAL B 18 -1.803 -9.849 -11.744 1.00 0.00 H new ATOM 0 HA VAL B 18 -1.028 -11.571 -9.543 1.00 0.00 H new ATOM 0 HB VAL B 18 -2.065 -8.718 -9.943 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -1.400 -8.370 -7.565 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -2.667 -9.613 -7.690 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -0.972 -10.092 -7.436 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.303 -8.141 -9.327 1.00 0.00 H new ATOM 0 HG22 VAL B 18 0.674 -9.873 -9.155 1.00 0.00 H new ATOM 0 HG23 VAL B 18 0.268 -9.205 -10.754 1.00 0.00 H new ATOM 618 N CYS B 19 -4.154 -11.092 -10.217 1.00 0.00 N ATOM 619 CA CYS B 19 -5.570 -11.307 -9.879 1.00 0.00 C ATOM 620 C CYS B 19 -6.422 -11.860 -11.021 1.00 0.00 C ATOM 621 O CYS B 19 -7.530 -12.334 -10.775 1.00 0.00 O ATOM 622 CB CYS B 19 -6.240 -9.969 -9.550 1.00 0.00 C ATOM 623 SG CYS B 19 -5.544 -8.965 -8.224 1.00 0.00 S ATOM 0 H CYS B 19 -4.041 -10.683 -11.145 1.00 0.00 H new ATOM 0 HA CYS B 19 -5.535 -12.019 -9.054 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -6.241 -9.366 -10.458 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -7.282 -10.172 -9.301 1.00 0.00 H new ATOM 674 N GLY B 23 -10.417 -12.413 -10.904 1.00 0.00 N ATOM 675 CA GLY B 23 -11.077 -11.133 -11.178 1.00 0.00 C ATOM 676 C GLY B 23 -10.661 -10.005 -10.222 1.00 0.00 C ATOM 677 O GLY B 23 -10.004 -10.216 -9.201 1.00 0.00 O ATOM 0 HA2 GLY B 23 -10.853 -10.831 -12.201 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -12.156 -11.270 -11.115 1.00 0.00 H new ATOM 681 N PHE B 24 -11.012 -8.774 -10.599 1.00 0.00 N ATOM 682 CA PHE B 24 -10.557 -7.504 -10.019 1.00 0.00 C ATOM 683 C PHE B 24 -11.430 -6.291 -10.411 1.00 0.00 C ATOM 684 O PHE B 24 -12.299 -6.391 -11.283 1.00 0.00 O ATOM 685 CB PHE B 24 -9.118 -7.271 -10.491 1.00 0.00 C ATOM 686 CG PHE B 24 -8.858 -7.260 -11.993 1.00 0.00 C ATOM 687 CD1 PHE B 24 -8.647 -8.464 -12.696 1.00 0.00 C ATOM 688 CD2 PHE B 24 -8.662 -6.035 -12.661 1.00 0.00 C ATOM 689 CE1 PHE B 24 -8.298 -8.444 -14.057 1.00 0.00 C ATOM 690 CE2 PHE B 24 -8.245 -6.010 -14.007 1.00 0.00 C ATOM 691 CZ PHE B 24 -8.093 -7.218 -14.710 1.00 0.00 C ATOM 0 H PHE B 24 -11.665 -8.625 -11.368 1.00 0.00 H new ATOM 0 HA PHE B 24 -10.630 -7.586 -8.935 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -8.782 -6.316 -10.086 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -8.490 -8.044 -10.048 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -8.754 -9.409 -12.184 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -8.833 -5.106 -12.137 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -8.188 -9.371 -14.600 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -8.043 -5.068 -14.496 1.00 0.00 H new ATOM 0 HZ PHE B 24 -7.818 -7.203 -15.754 1.00 0.00 H new