USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 257 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 15 GLN : amide:sc= -0.22 K(o=-0.22,f=-2.4!) USER MOD Set 1.2: A 19 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 12 SER OG : rot 163:sc= -1.06! USER MOD Set 2.2: A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.496 K(o=-0.5,f=-3.5!) USER MOD Single : A 20 CYS SG : rot 180:sc= -0.902 USER MOD Single : B 3 ASN : amide:sc= -0.144 X(o=-0.14,f=-0.024) USER MOD Single : B 4 GLN : amide:sc= 0 K(o=0,f=-1.2!) USER MOD Single : B 5 HIS : no HE2:sc= -2.13 K(o=-2.1,f=-5.4!) USER MOD Single : B 9 SER OG : rot 180:sc= -0.485 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.688 2.299 2.994 1.00 0.00 N ATOM 11 CA ILE A 2 -5.219 2.528 2.908 1.00 0.00 C ATOM 12 C ILE A 2 -4.951 3.875 2.236 1.00 0.00 C ATOM 13 O ILE A 2 -4.157 4.668 2.706 1.00 0.00 O ATOM 14 CB ILE A 2 -4.580 1.412 2.078 1.00 0.00 C ATOM 15 CG1 ILE A 2 -4.626 0.100 2.865 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.126 1.772 1.774 1.00 0.00 C ATOM 17 CD1 ILE A 2 -5.501 -0.910 2.122 1.00 0.00 C ATOM 0 HA ILE A 2 -4.792 2.530 3.911 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.129 1.295 1.144 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.619 -0.297 2.989 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -5.024 0.277 3.864 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.670 0.978 1.183 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.092 2.706 1.214 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.577 1.889 2.708 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -5.534 -1.844 2.682 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -6.511 -0.512 2.021 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -5.083 -1.095 1.132 1.00 0.00 H new ATOM 29 N VAL A 3 -5.603 4.140 1.136 1.00 0.00 N ATOM 30 CA VAL A 3 -5.387 5.431 0.426 1.00 0.00 C ATOM 31 C VAL A 3 -5.310 6.575 1.439 1.00 0.00 C ATOM 32 O VAL A 3 -4.508 7.476 1.304 1.00 0.00 O ATOM 33 CB VAL A 3 -6.545 5.682 -0.540 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.427 4.738 -1.737 1.00 0.00 C ATOM 35 CG2 VAL A 3 -7.870 5.429 0.179 1.00 0.00 C ATOM 0 H VAL A 3 -6.279 3.514 0.698 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.451 5.382 -0.131 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.510 6.714 -0.888 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.253 4.918 -2.425 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.482 4.917 -2.250 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.462 3.705 -1.391 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.697 5.608 -0.508 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.904 4.397 0.527 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.955 6.102 1.032 1.00 0.00 H new ATOM 45 N GLU A 4 -6.143 6.546 2.447 1.00 0.00 N ATOM 46 CA GLU A 4 -6.130 7.630 3.474 1.00 0.00 C ATOM 47 C GLU A 4 -4.691 8.077 3.738 1.00 0.00 C ATOM 48 O GLU A 4 -4.386 9.253 3.734 1.00 0.00 O ATOM 49 CB GLU A 4 -6.748 7.109 4.772 1.00 0.00 C ATOM 50 CG GLU A 4 -7.450 8.256 5.501 1.00 0.00 C ATOM 51 CD GLU A 4 -8.652 7.711 6.274 1.00 0.00 C ATOM 52 OE1 GLU A 4 -8.458 7.259 7.391 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.747 7.755 5.737 1.00 0.00 O ATOM 0 H GLU A 4 -6.836 5.814 2.604 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.708 8.479 3.108 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.460 6.313 4.554 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.974 6.679 5.408 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.756 8.745 6.185 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.776 9.010 4.785 1.00 0.00 H new ATOM 60 N GLN A 5 -3.802 7.153 3.966 1.00 0.00 N ATOM 61 CA GLN A 5 -2.388 7.542 4.222 1.00 0.00 C ATOM 62 C GLN A 5 -1.531 7.213 2.999 1.00 0.00 C ATOM 63 O GLN A 5 -0.561 7.885 2.712 1.00 0.00 O ATOM 64 CB GLN A 5 -1.860 6.789 5.443 1.00 0.00 C ATOM 65 CG GLN A 5 -2.940 6.753 6.527 1.00 0.00 C ATOM 66 CD GLN A 5 -2.299 6.986 7.896 1.00 0.00 C ATOM 67 OE1 GLN A 5 -1.879 8.084 8.203 1.00 0.00 O ATOM 68 NE2 GLN A 5 -2.207 5.994 8.737 1.00 0.00 N ATOM 0 H GLN A 5 -3.991 6.151 3.986 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.339 8.614 4.413 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.577 5.774 5.163 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.963 7.277 5.824 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.692 7.517 6.331 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.452 5.791 6.513 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.560 5.072 8.479 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.782 6.140 9.653 1.00 0.00 H new ATOM 77 N CYS A 6 -1.878 6.186 2.271 1.00 0.00 N ATOM 78 CA CYS A 6 -1.075 5.831 1.068 1.00 0.00 C ATOM 79 C CYS A 6 -1.641 6.561 -0.152 1.00 0.00 C ATOM 80 O CYS A 6 -1.466 6.147 -1.280 1.00 0.00 O ATOM 81 CB CYS A 6 -1.122 4.317 0.843 1.00 0.00 C ATOM 82 SG CYS A 6 -0.060 3.501 2.063 1.00 0.00 S ATOM 0 H CYS A 6 -2.678 5.581 2.456 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.038 6.132 1.218 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.146 3.955 0.935 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.788 4.077 -0.166 1.00 0.00 H new ATOM 87 N CYS A 7 -2.313 7.654 0.077 1.00 0.00 N ATOM 88 CA CYS A 7 -2.891 8.436 -1.049 1.00 0.00 C ATOM 89 C CYS A 7 -3.128 9.872 -0.577 1.00 0.00 C ATOM 90 O CYS A 7 -2.914 10.820 -1.306 1.00 0.00 O ATOM 91 CB CYS A 7 -4.216 7.811 -1.485 1.00 0.00 C ATOM 92 SG CYS A 7 -4.857 8.695 -2.931 1.00 0.00 S ATOM 0 H CYS A 7 -2.488 8.042 1.004 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.204 8.432 -1.895 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.072 6.758 -1.725 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.937 7.856 -0.669 1.00 0.00 H new ATOM 97 N THR A 8 -3.546 10.040 0.650 1.00 0.00 N ATOM 98 CA THR A 8 -3.771 11.411 1.181 1.00 0.00 C ATOM 99 C THR A 8 -2.560 11.778 2.045 1.00 0.00 C ATOM 100 O THR A 8 -2.280 12.933 2.295 1.00 0.00 O ATOM 101 CB THR A 8 -5.079 11.428 2.000 1.00 0.00 C ATOM 102 OG1 THR A 8 -6.124 11.949 1.193 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.934 12.294 3.257 1.00 0.00 C ATOM 0 H THR A 8 -3.741 9.284 1.306 1.00 0.00 H new ATOM 0 HA THR A 8 -3.873 12.141 0.378 1.00 0.00 H new ATOM 0 HB THR A 8 -5.307 10.408 2.309 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.959 11.961 1.706 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.871 12.287 3.814 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.136 11.895 3.884 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.691 13.317 2.968 1.00 0.00 H new ATOM 111 N SER A 9 -1.836 10.786 2.485 1.00 0.00 N ATOM 112 CA SER A 9 -0.630 11.036 3.317 1.00 0.00 C ATOM 113 C SER A 9 0.588 10.444 2.598 1.00 0.00 C ATOM 114 O SER A 9 0.695 10.518 1.390 1.00 0.00 O ATOM 115 CB SER A 9 -0.813 10.360 4.676 1.00 0.00 C ATOM 116 OG SER A 9 -0.064 11.064 5.658 1.00 0.00 O ATOM 0 H SER A 9 -2.033 9.802 2.300 1.00 0.00 H new ATOM 0 HA SER A 9 -0.483 12.106 3.467 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.868 10.346 4.948 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.483 9.322 4.626 1.00 0.00 H new ATOM 0 HG SER A 9 -0.182 10.633 6.530 1.00 0.00 H new ATOM 122 N ILE A 10 1.503 9.853 3.317 1.00 0.00 N ATOM 123 CA ILE A 10 2.697 9.260 2.649 1.00 0.00 C ATOM 124 C ILE A 10 2.689 7.741 2.845 1.00 0.00 C ATOM 125 O ILE A 10 2.447 7.248 3.928 1.00 0.00 O ATOM 126 CB ILE A 10 3.968 9.853 3.260 1.00 0.00 C ATOM 127 CG1 ILE A 10 4.044 11.349 2.936 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.195 9.147 2.681 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.689 11.580 1.463 1.00 0.00 C ATOM 0 H ILE A 10 1.477 9.755 4.332 1.00 0.00 H new ATOM 0 HA ILE A 10 2.670 9.486 1.583 1.00 0.00 H new ATOM 0 HB ILE A 10 3.945 9.714 4.341 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.359 11.904 3.576 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.047 11.724 3.141 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.099 9.571 3.118 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.145 8.083 2.912 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.216 9.283 1.600 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.745 12.645 1.238 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.392 11.038 0.830 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.678 11.221 1.272 1.00 0.00 H new ATOM 141 N CYS A 11 2.947 6.995 1.802 1.00 0.00 N ATOM 142 CA CYS A 11 2.947 5.507 1.936 1.00 0.00 C ATOM 143 C CYS A 11 4.385 4.996 2.046 1.00 0.00 C ATOM 144 O CYS A 11 5.234 5.322 1.239 1.00 0.00 O ATOM 145 CB CYS A 11 2.281 4.887 0.706 1.00 0.00 C ATOM 146 SG CYS A 11 1.697 3.218 1.101 1.00 0.00 S ATOM 0 H CYS A 11 3.157 7.349 0.869 1.00 0.00 H new ATOM 0 HA CYS A 11 2.396 5.227 2.834 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.445 5.507 0.382 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.989 4.848 -0.122 1.00 0.00 H new ATOM 151 N SER A 12 4.664 4.195 3.038 1.00 0.00 N ATOM 152 CA SER A 12 6.041 3.659 3.201 1.00 0.00 C ATOM 153 C SER A 12 6.023 2.140 3.012 1.00 0.00 C ATOM 154 O SER A 12 4.975 1.527 2.944 1.00 0.00 O ATOM 155 CB SER A 12 6.545 3.992 4.602 1.00 0.00 C ATOM 156 OG SER A 12 5.436 4.284 5.442 1.00 0.00 O ATOM 0 H SER A 12 3.994 3.889 3.744 1.00 0.00 H new ATOM 0 HA SER A 12 6.700 4.108 2.458 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.111 3.153 5.006 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.222 4.845 4.564 1.00 0.00 H new ATOM 0 HG SER A 12 5.714 4.234 6.380 1.00 0.00 H new ATOM 162 N LEU A 13 7.172 1.527 2.926 1.00 0.00 N ATOM 163 CA LEU A 13 7.216 0.049 2.742 1.00 0.00 C ATOM 164 C LEU A 13 6.736 -0.644 4.018 1.00 0.00 C ATOM 165 O LEU A 13 6.228 -1.747 3.982 1.00 0.00 O ATOM 166 CB LEU A 13 8.647 -0.386 2.435 1.00 0.00 C ATOM 167 CG LEU A 13 8.616 -1.568 1.466 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.952 -2.770 2.141 1.00 0.00 C ATOM 169 CD2 LEU A 13 7.823 -1.185 0.214 1.00 0.00 C ATOM 0 H LEU A 13 8.082 1.986 2.975 1.00 0.00 H new ATOM 0 HA LEU A 13 6.565 -0.229 1.913 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.206 0.442 1.999 1.00 0.00 H new ATOM 0 HB3 LEU A 13 9.159 -0.668 3.355 1.00 0.00 H new ATOM 0 HG LEU A 13 9.636 -1.828 1.184 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.931 -3.611 1.448 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.518 -3.047 3.030 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.933 -2.510 2.426 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.802 -2.029 -0.476 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.804 -0.921 0.496 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.298 -0.332 -0.271 1.00 0.00 H new ATOM 181 N TYR A 14 6.889 -0.007 5.146 1.00 0.00 N ATOM 182 CA TYR A 14 6.437 -0.635 6.420 1.00 0.00 C ATOM 183 C TYR A 14 4.922 -0.470 6.557 1.00 0.00 C ATOM 184 O TYR A 14 4.248 -1.295 7.141 1.00 0.00 O ATOM 185 CB TYR A 14 7.137 0.040 7.602 1.00 0.00 C ATOM 186 CG TYR A 14 6.653 1.464 7.736 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.394 1.726 8.292 1.00 0.00 C ATOM 188 CD2 TYR A 14 7.463 2.524 7.307 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.945 3.048 8.418 1.00 0.00 C ATOM 190 CE2 TYR A 14 7.015 3.845 7.434 1.00 0.00 C ATOM 191 CZ TYR A 14 5.756 4.108 7.989 1.00 0.00 C ATOM 192 OH TYR A 14 5.313 5.409 8.112 1.00 0.00 O ATOM 0 H TYR A 14 7.306 0.919 5.241 1.00 0.00 H new ATOM 0 HA TYR A 14 6.688 -1.696 6.412 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.934 -0.511 8.520 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.217 0.025 7.454 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.769 0.910 8.623 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.433 2.322 6.878 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.974 3.250 8.846 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.641 4.661 7.104 1.00 0.00 H new ATOM 0 HH TYR A 14 5.997 6.021 7.768 1.00 0.00 H new ATOM 202 N GLN A 15 4.379 0.589 6.019 1.00 0.00 N ATOM 203 CA GLN A 15 2.908 0.804 6.117 1.00 0.00 C ATOM 204 C GLN A 15 2.180 -0.247 5.287 1.00 0.00 C ATOM 205 O GLN A 15 1.266 -0.893 5.759 1.00 0.00 O ATOM 206 CB GLN A 15 2.557 2.201 5.599 1.00 0.00 C ATOM 207 CG GLN A 15 1.121 2.545 5.996 1.00 0.00 C ATOM 208 CD GLN A 15 1.112 3.163 7.396 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.026 3.874 7.764 1.00 0.00 O ATOM 210 NE2 GLN A 15 0.110 2.921 8.197 1.00 0.00 N ATOM 0 H GLN A 15 4.891 1.314 5.516 1.00 0.00 H new ATOM 0 HA GLN A 15 2.600 0.717 7.159 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.246 2.938 6.012 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.664 2.236 4.515 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.691 3.242 5.277 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.503 1.647 5.979 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.657 2.324 7.888 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.094 3.329 9.132 1.00 0.00 H new ATOM 219 N LEU A 16 2.568 -0.438 4.056 1.00 0.00 N ATOM 220 CA LEU A 16 1.881 -1.454 3.236 1.00 0.00 C ATOM 221 C LEU A 16 2.344 -2.837 3.700 1.00 0.00 C ATOM 222 O LEU A 16 1.677 -3.831 3.485 1.00 0.00 O ATOM 223 CB LEU A 16 2.180 -1.185 1.748 1.00 0.00 C ATOM 224 CG LEU A 16 3.274 -2.106 1.196 1.00 0.00 C ATOM 225 CD1 LEU A 16 4.498 -2.053 2.105 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.746 -3.542 1.108 1.00 0.00 C ATOM 0 H LEU A 16 3.325 0.064 3.593 1.00 0.00 H new ATOM 0 HA LEU A 16 0.799 -1.408 3.356 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.268 -1.320 1.167 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.486 -0.146 1.624 1.00 0.00 H new ATOM 0 HG LEU A 16 3.558 -1.771 0.198 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.274 -2.709 1.710 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.875 -1.031 2.149 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.222 -2.381 3.107 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.527 -4.193 0.715 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.454 -3.884 2.101 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.881 -3.572 0.445 1.00 0.00 H new ATOM 238 N GLU A 17 3.466 -2.905 4.371 1.00 0.00 N ATOM 239 CA GLU A 17 3.940 -4.216 4.880 1.00 0.00 C ATOM 240 C GLU A 17 2.926 -4.661 5.918 1.00 0.00 C ATOM 241 O GLU A 17 2.624 -5.828 6.073 1.00 0.00 O ATOM 242 CB GLU A 17 5.317 -4.054 5.524 1.00 0.00 C ATOM 243 CG GLU A 17 6.398 -4.515 4.545 1.00 0.00 C ATOM 244 CD GLU A 17 6.643 -6.015 4.722 1.00 0.00 C ATOM 245 OE1 GLU A 17 5.957 -6.615 5.533 1.00 0.00 O ATOM 246 OE2 GLU A 17 7.511 -6.538 4.043 1.00 0.00 O ATOM 0 H GLU A 17 4.068 -2.110 4.585 1.00 0.00 H new ATOM 0 HA GLU A 17 4.031 -4.949 4.078 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.481 -3.012 5.799 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.371 -4.638 6.443 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.089 -4.305 3.521 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.321 -3.962 4.720 1.00 0.00 H new ATOM 253 N ASN A 18 2.368 -3.703 6.593 1.00 0.00 N ATOM 254 CA ASN A 18 1.322 -3.987 7.601 1.00 0.00 C ATOM 255 C ASN A 18 0.033 -4.304 6.848 1.00 0.00 C ATOM 256 O ASN A 18 -0.844 -4.990 7.335 1.00 0.00 O ATOM 257 CB ASN A 18 1.127 -2.743 8.470 1.00 0.00 C ATOM 258 CG ASN A 18 1.843 -2.931 9.808 1.00 0.00 C ATOM 259 OD1 ASN A 18 2.234 -4.028 10.152 1.00 0.00 O ATOM 260 ND2 ASN A 18 2.032 -1.899 10.584 1.00 0.00 N ATOM 0 H ASN A 18 2.599 -2.715 6.485 1.00 0.00 H new ATOM 0 HA ASN A 18 1.601 -4.826 8.239 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.519 -1.865 7.957 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.064 -2.567 8.637 1.00 0.00 H new ATOM 0 HD21 ASN A 18 2.508 -2.014 11.479 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.704 -0.977 10.296 1.00 0.00 H new ATOM 267 N TYR A 19 -0.068 -3.806 5.645 1.00 0.00 N ATOM 268 CA TYR A 19 -1.273 -4.057 4.811 1.00 0.00 C ATOM 269 C TYR A 19 -1.160 -5.440 4.164 1.00 0.00 C ATOM 270 O TYR A 19 -2.135 -6.000 3.699 1.00 0.00 O ATOM 271 CB TYR A 19 -1.349 -2.987 3.718 1.00 0.00 C ATOM 272 CG TYR A 19 -1.591 -1.624 4.333 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.054 -1.508 5.654 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.349 -0.469 3.576 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.274 -0.243 6.212 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.570 0.796 4.135 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.031 0.910 5.452 1.00 0.00 C ATOM 278 OH TYR A 19 -2.248 2.156 6.003 1.00 0.00 O ATOM 0 H TYR A 19 0.645 -3.228 5.201 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.170 -4.019 5.429 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.422 -2.976 3.145 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.151 -3.226 3.020 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.241 -2.396 6.240 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.992 -0.555 2.560 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.631 -0.155 7.228 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.385 1.684 3.550 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.030 2.848 5.344 1.00 0.00 H new ATOM 288 N CYS A 20 0.022 -5.996 4.128 1.00 0.00 N ATOM 289 CA CYS A 20 0.193 -7.342 3.509 1.00 0.00 C ATOM 290 C CYS A 20 -0.775 -8.329 4.162 1.00 0.00 C ATOM 291 O CYS A 20 -1.077 -9.372 3.619 1.00 0.00 O ATOM 292 CB CYS A 20 1.631 -7.827 3.719 1.00 0.00 C ATOM 293 SG CYS A 20 2.727 -7.032 2.517 1.00 0.00 S ATOM 0 H CYS A 20 0.874 -5.577 4.500 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.015 -7.277 2.441 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.958 -7.595 4.733 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.679 -8.910 3.608 1.00 0.00 H new ATOM 0 HG CYS A 20 3.946 -7.445 2.701 1.00 0.00 H new ATOM 352 N ASN B 3 8.481 8.406 -0.711 1.00 0.00 N ATOM 353 CA ASN B 3 7.482 8.772 0.331 1.00 0.00 C ATOM 354 C ASN B 3 6.443 9.718 -0.275 1.00 0.00 C ATOM 355 O ASN B 3 6.249 10.823 0.192 1.00 0.00 O ATOM 356 CB ASN B 3 8.194 9.467 1.495 1.00 0.00 C ATOM 357 CG ASN B 3 8.964 8.431 2.315 1.00 0.00 C ATOM 358 OD1 ASN B 3 9.991 7.940 1.887 1.00 0.00 O ATOM 359 ND2 ASN B 3 8.512 8.076 3.487 1.00 0.00 N ATOM 0 HA ASN B 3 6.985 7.873 0.696 1.00 0.00 H new ATOM 0 HB2 ASN B 3 8.877 10.227 1.115 1.00 0.00 H new ATOM 0 HB3 ASN B 3 7.467 9.979 2.126 1.00 0.00 H new ATOM 0 HD21 ASN B 3 9.020 7.388 4.042 1.00 0.00 H new ATOM 0 HD22 ASN B 3 7.651 8.487 3.847 1.00 0.00 H new ATOM 366 N GLN B 4 5.777 9.297 -1.317 1.00 0.00 N ATOM 367 CA GLN B 4 4.759 10.173 -1.956 1.00 0.00 C ATOM 368 C GLN B 4 3.378 9.512 -1.885 1.00 0.00 C ATOM 369 O GLN B 4 3.185 8.518 -1.209 1.00 0.00 O ATOM 370 CB GLN B 4 5.146 10.395 -3.419 1.00 0.00 C ATOM 371 CG GLN B 4 5.803 11.770 -3.573 1.00 0.00 C ATOM 372 CD GLN B 4 6.249 11.965 -5.023 1.00 0.00 C ATOM 373 OE1 GLN B 4 5.977 11.140 -5.872 1.00 0.00 O ATOM 374 NE2 GLN B 4 6.929 13.033 -5.346 1.00 0.00 N ATOM 0 H GLN B 4 5.896 8.382 -1.752 1.00 0.00 H new ATOM 0 HA GLN B 4 4.719 11.128 -1.432 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.832 9.614 -3.747 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.262 10.330 -4.054 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.101 12.554 -3.289 1.00 0.00 H new ATOM 0 HG3 GLN B 4 6.660 11.852 -2.904 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.158 13.727 -4.634 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.231 13.173 -6.310 1.00 0.00 H new ATOM 383 N HIS B 5 2.416 10.064 -2.579 1.00 0.00 N ATOM 384 CA HIS B 5 1.042 9.482 -2.565 1.00 0.00 C ATOM 385 C HIS B 5 0.898 8.498 -3.731 1.00 0.00 C ATOM 386 O HIS B 5 0.893 8.880 -4.885 1.00 0.00 O ATOM 387 CB HIS B 5 0.012 10.601 -2.709 1.00 0.00 C ATOM 388 CG HIS B 5 0.305 11.683 -1.706 1.00 0.00 C ATOM 389 ND1 HIS B 5 -0.544 11.934 -0.649 1.00 0.00 N ATOM 390 CD2 HIS B 5 1.348 12.562 -1.611 1.00 0.00 C ATOM 391 CE1 HIS B 5 -0.001 12.943 0.048 1.00 0.00 C ATOM 392 NE2 HIS B 5 1.157 13.359 -0.503 1.00 0.00 N ATOM 0 H HIS B 5 2.525 10.897 -3.157 1.00 0.00 H new ATOM 0 HA HIS B 5 0.876 8.959 -1.623 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.041 11.009 -3.719 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -0.993 10.208 -2.553 1.00 0.00 H new ATOM 0 HD1 HIS B 5 -1.415 11.447 -0.438 1.00 0.00 H new ATOM 0 HD2 HIS B 5 2.184 12.622 -2.292 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -0.437 13.369 0.939 1.00 0.00 H new ATOM 400 N LEU B 6 0.800 7.234 -3.434 1.00 0.00 N ATOM 401 CA LEU B 6 0.678 6.210 -4.520 1.00 0.00 C ATOM 402 C LEU B 6 -0.784 5.774 -4.747 1.00 0.00 C ATOM 403 O LEU B 6 -1.096 5.170 -5.753 1.00 0.00 O ATOM 404 CB LEU B 6 1.540 4.980 -4.187 1.00 0.00 C ATOM 405 CG LEU B 6 1.912 4.953 -2.698 1.00 0.00 C ATOM 406 CD1 LEU B 6 0.652 4.808 -1.843 1.00 0.00 C ATOM 407 CD2 LEU B 6 2.845 3.770 -2.430 1.00 0.00 C ATOM 0 H LEU B 6 0.799 6.860 -2.485 1.00 0.00 H new ATOM 0 HA LEU B 6 1.033 6.672 -5.441 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.997 4.071 -4.446 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.447 4.993 -4.791 1.00 0.00 H new ATOM 0 HG LEU B 6 2.413 5.886 -2.439 1.00 0.00 H new ATOM 0 HD11 LEU B 6 0.928 4.790 -0.789 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -0.013 5.651 -2.030 1.00 0.00 H new ATOM 0 HD13 LEU B 6 0.142 3.880 -2.101 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.111 3.748 -1.373 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.341 2.841 -2.696 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.749 3.877 -3.029 1.00 0.00 H new ATOM 419 N CYS B 7 -1.682 6.084 -3.852 1.00 0.00 N ATOM 420 CA CYS B 7 -3.113 5.694 -4.051 1.00 0.00 C ATOM 421 C CYS B 7 -3.235 4.294 -4.669 1.00 0.00 C ATOM 422 O CYS B 7 -2.306 3.521 -4.671 1.00 0.00 O ATOM 423 CB CYS B 7 -3.780 6.731 -4.958 1.00 0.00 C ATOM 424 SG CYS B 7 -5.360 7.235 -4.232 1.00 0.00 S ATOM 0 H CYS B 7 -1.489 6.592 -2.989 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.609 5.665 -3.081 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.130 7.597 -5.079 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.941 6.312 -5.951 1.00 0.00 H new ATOM 429 N GLY B 8 -4.404 3.959 -5.154 1.00 0.00 N ATOM 430 CA GLY B 8 -4.647 2.607 -5.747 1.00 0.00 C ATOM 431 C GLY B 8 -3.514 2.166 -6.686 1.00 0.00 C ATOM 432 O GLY B 8 -2.435 1.827 -6.258 1.00 0.00 O ATOM 0 H GLY B 8 -5.216 4.577 -5.164 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.756 1.876 -4.946 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -5.588 2.619 -6.298 1.00 0.00 H new ATOM 436 N SER B 9 -3.802 2.128 -7.962 1.00 0.00 N ATOM 437 CA SER B 9 -2.821 1.670 -9.005 1.00 0.00 C ATOM 438 C SER B 9 -1.374 1.603 -8.492 1.00 0.00 C ATOM 439 O SER B 9 -0.689 0.621 -8.697 1.00 0.00 O ATOM 440 CB SER B 9 -2.881 2.625 -10.196 1.00 0.00 C ATOM 441 OG SER B 9 -1.900 3.641 -10.033 1.00 0.00 O ATOM 0 H SER B 9 -4.708 2.405 -8.341 1.00 0.00 H new ATOM 0 HA SER B 9 -3.107 0.657 -9.289 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.706 2.080 -11.123 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.873 3.070 -10.270 1.00 0.00 H new ATOM 0 HG SER B 9 -1.935 4.255 -10.796 1.00 0.00 H new ATOM 447 N ASP B 10 -0.887 2.634 -7.863 1.00 0.00 N ATOM 448 CA ASP B 10 0.530 2.603 -7.394 1.00 0.00 C ATOM 449 C ASP B 10 0.671 1.913 -6.028 1.00 0.00 C ATOM 450 O ASP B 10 1.623 1.194 -5.797 1.00 0.00 O ATOM 451 CB ASP B 10 1.062 4.035 -7.302 1.00 0.00 C ATOM 452 CG ASP B 10 1.922 4.340 -8.529 1.00 0.00 C ATOM 453 OD1 ASP B 10 1.366 4.425 -9.611 1.00 0.00 O ATOM 454 OD2 ASP B 10 3.122 4.484 -8.365 1.00 0.00 O ATOM 0 H ASP B 10 -1.400 3.490 -7.653 1.00 0.00 H new ATOM 0 HA ASP B 10 1.109 2.026 -8.115 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.232 4.739 -7.242 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.650 4.158 -6.393 1.00 0.00 H new ATOM 459 N LEU B 11 -0.236 2.125 -5.112 1.00 0.00 N ATOM 460 CA LEU B 11 -0.078 1.470 -3.779 1.00 0.00 C ATOM 461 C LEU B 11 -0.591 0.030 -3.854 1.00 0.00 C ATOM 462 O LEU B 11 -0.296 -0.787 -3.004 1.00 0.00 O ATOM 463 CB LEU B 11 -0.770 2.299 -2.689 1.00 0.00 C ATOM 464 CG LEU B 11 -2.092 1.709 -2.223 1.00 0.00 C ATOM 465 CD1 LEU B 11 -2.993 1.396 -3.401 1.00 0.00 C ATOM 466 CD2 LEU B 11 -1.847 0.447 -1.403 1.00 0.00 C ATOM 0 H LEU B 11 -1.064 2.711 -5.223 1.00 0.00 H new ATOM 0 HA LEU B 11 0.976 1.425 -3.506 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.101 2.390 -1.834 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.944 3.307 -3.066 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.591 2.449 -1.598 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -3.931 0.975 -3.040 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -3.196 2.311 -3.957 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.500 0.676 -4.055 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -2.801 0.035 -1.076 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.325 -0.289 -2.015 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.239 0.691 -0.532 1.00 0.00 H new ATOM 478 N VAL B 12 -1.310 -0.308 -4.893 1.00 0.00 N ATOM 479 CA VAL B 12 -1.781 -1.712 -5.033 1.00 0.00 C ATOM 480 C VAL B 12 -0.698 -2.492 -5.778 1.00 0.00 C ATOM 481 O VAL B 12 -0.540 -3.686 -5.605 1.00 0.00 O ATOM 482 CB VAL B 12 -3.100 -1.768 -5.813 1.00 0.00 C ATOM 483 CG1 VAL B 12 -4.036 -0.667 -5.321 1.00 0.00 C ATOM 484 CG2 VAL B 12 -2.833 -1.572 -7.307 1.00 0.00 C ATOM 0 H VAL B 12 -1.588 0.324 -5.644 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.961 -2.145 -4.049 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.563 -2.742 -5.653 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.972 -0.710 -5.877 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.238 -0.809 -4.259 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.567 0.305 -5.474 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.775 -1.613 -7.853 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.362 -0.602 -7.468 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.171 -2.361 -7.665 1.00 0.00 H new ATOM 494 N GLU B 13 0.071 -1.812 -6.591 1.00 0.00 N ATOM 495 CA GLU B 13 1.162 -2.497 -7.326 1.00 0.00 C ATOM 496 C GLU B 13 2.236 -2.877 -6.315 1.00 0.00 C ATOM 497 O GLU B 13 2.696 -4.001 -6.271 1.00 0.00 O ATOM 498 CB GLU B 13 1.742 -1.545 -8.372 1.00 0.00 C ATOM 499 CG GLU B 13 1.077 -1.808 -9.724 1.00 0.00 C ATOM 500 CD GLU B 13 1.956 -2.747 -10.553 1.00 0.00 C ATOM 501 OE1 GLU B 13 3.080 -2.371 -10.841 1.00 0.00 O ATOM 502 OE2 GLU B 13 1.491 -3.825 -10.883 1.00 0.00 O ATOM 0 H GLU B 13 -0.015 -0.812 -6.773 1.00 0.00 H new ATOM 0 HA GLU B 13 0.790 -3.388 -7.833 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.578 -0.511 -8.069 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.820 -1.687 -8.451 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.092 -2.251 -9.576 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.928 -0.869 -10.256 1.00 0.00 H new ATOM 509 N ALA B 14 2.616 -1.951 -5.475 1.00 0.00 N ATOM 510 CA ALA B 14 3.632 -2.268 -4.439 1.00 0.00 C ATOM 511 C ALA B 14 3.055 -3.364 -3.547 1.00 0.00 C ATOM 512 O ALA B 14 3.750 -4.253 -3.099 1.00 0.00 O ATOM 513 CB ALA B 14 3.919 -1.018 -3.603 1.00 0.00 C ATOM 0 H ALA B 14 2.266 -0.993 -5.464 1.00 0.00 H new ATOM 0 HA ALA B 14 4.562 -2.600 -4.900 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.665 -1.252 -2.843 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.296 -0.226 -4.250 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.001 -0.685 -3.120 1.00 0.00 H new ATOM 519 N LEU B 15 1.772 -3.312 -3.312 1.00 0.00 N ATOM 520 CA LEU B 15 1.112 -4.343 -2.479 1.00 0.00 C ATOM 521 C LEU B 15 1.459 -5.722 -3.037 1.00 0.00 C ATOM 522 O LEU B 15 1.515 -6.702 -2.320 1.00 0.00 O ATOM 523 CB LEU B 15 -0.403 -4.119 -2.562 1.00 0.00 C ATOM 524 CG LEU B 15 -0.910 -3.209 -1.428 1.00 0.00 C ATOM 525 CD1 LEU B 15 -1.545 -4.070 -0.340 1.00 0.00 C ATOM 526 CD2 LEU B 15 0.237 -2.388 -0.820 1.00 0.00 C ATOM 0 H LEU B 15 1.150 -2.587 -3.669 1.00 0.00 H new ATOM 0 HA LEU B 15 1.444 -4.279 -1.443 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.652 -3.673 -3.525 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.916 -5.080 -2.514 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.644 -2.518 -1.842 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.906 -3.431 0.466 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.380 -4.630 -0.760 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.803 -4.765 0.053 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.152 -1.755 -0.022 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.991 -3.062 -0.414 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.686 -1.763 -1.592 1.00 0.00 H new ATOM 538 N TYR B 16 1.701 -5.798 -4.316 1.00 0.00 N ATOM 539 CA TYR B 16 2.054 -7.105 -4.933 1.00 0.00 C ATOM 540 C TYR B 16 3.539 -7.386 -4.696 1.00 0.00 C ATOM 541 O TYR B 16 3.906 -8.215 -3.890 1.00 0.00 O ATOM 542 CB TYR B 16 1.775 -7.042 -6.437 1.00 0.00 C ATOM 543 CG TYR B 16 2.468 -8.188 -7.137 1.00 0.00 C ATOM 544 CD1 TYR B 16 2.343 -9.492 -6.640 1.00 0.00 C ATOM 545 CD2 TYR B 16 3.240 -7.946 -8.282 1.00 0.00 C ATOM 546 CE1 TYR B 16 2.987 -10.554 -7.287 1.00 0.00 C ATOM 547 CE2 TYR B 16 3.883 -9.008 -8.931 1.00 0.00 C ATOM 548 CZ TYR B 16 3.758 -10.312 -8.433 1.00 0.00 C ATOM 549 OH TYR B 16 4.392 -11.358 -9.072 1.00 0.00 O ATOM 0 H TYR B 16 1.669 -5.009 -4.961 1.00 0.00 H new ATOM 0 HA TYR B 16 1.458 -7.901 -4.487 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.701 -7.089 -6.619 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.125 -6.092 -6.841 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.749 -9.678 -5.757 1.00 0.00 H new ATOM 0 HD2 TYR B 16 3.339 -6.941 -8.664 1.00 0.00 H new ATOM 0 HE1 TYR B 16 2.890 -11.559 -6.904 1.00 0.00 H new ATOM 0 HE2 TYR B 16 4.475 -8.822 -9.815 1.00 0.00 H new ATOM 0 HH TYR B 16 4.883 -11.018 -9.849 1.00 0.00 H new ATOM 559 N LEU B 17 4.395 -6.702 -5.404 1.00 0.00 N ATOM 560 CA LEU B 17 5.848 -6.922 -5.239 1.00 0.00 C ATOM 561 C LEU B 17 6.234 -6.821 -3.758 1.00 0.00 C ATOM 562 O LEU B 17 7.272 -7.302 -3.346 1.00 0.00 O ATOM 563 CB LEU B 17 6.601 -5.875 -6.064 1.00 0.00 C ATOM 564 CG LEU B 17 6.692 -4.564 -5.285 1.00 0.00 C ATOM 565 CD1 LEU B 17 8.120 -4.371 -4.769 1.00 0.00 C ATOM 566 CD2 LEU B 17 6.319 -3.399 -6.204 1.00 0.00 C ATOM 0 H LEU B 17 4.142 -5.995 -6.094 1.00 0.00 H new ATOM 0 HA LEU B 17 6.113 -7.920 -5.589 1.00 0.00 H new ATOM 0 HB2 LEU B 17 7.601 -6.237 -6.301 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.089 -5.710 -7.012 1.00 0.00 H new ATOM 0 HG LEU B 17 6.004 -4.596 -4.440 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.183 -3.435 -4.214 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.385 -5.201 -4.114 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.810 -4.340 -5.612 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.384 -2.463 -5.649 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.006 -3.368 -7.049 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.301 -3.535 -6.569 1.00 0.00 H new ATOM 578 N VAL B 18 5.411 -6.205 -2.951 1.00 0.00 N ATOM 579 CA VAL B 18 5.744 -6.087 -1.504 1.00 0.00 C ATOM 580 C VAL B 18 5.400 -7.400 -0.800 1.00 0.00 C ATOM 581 O VAL B 18 6.258 -8.073 -0.265 1.00 0.00 O ATOM 582 CB VAL B 18 4.937 -4.953 -0.871 1.00 0.00 C ATOM 583 CG1 VAL B 18 5.049 -5.042 0.649 1.00 0.00 C ATOM 584 CG2 VAL B 18 5.486 -3.599 -1.334 1.00 0.00 C ATOM 0 H VAL B 18 4.527 -5.781 -3.231 1.00 0.00 H new ATOM 0 HA VAL B 18 6.808 -5.873 -1.398 1.00 0.00 H new ATOM 0 HB VAL B 18 3.894 -5.044 -1.175 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.475 -4.235 1.104 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.657 -6.001 0.987 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.095 -4.953 0.943 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.906 -2.796 -0.879 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.530 -3.508 -1.034 1.00 0.00 H new ATOM 0 HG23 VAL B 18 5.413 -3.529 -2.419 1.00 0.00 H new