USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 311 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 14 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 18 ASN : amide:sc= -1.13 K(o=-1.1,f=-0.22) USER MOD Single : A 5 GLN : amide:sc= -0.0133 X(o=-0.013,f=0) USER MOD Single : A 8 THR OG1 : rot -52:sc= 0.308 USER MOD Single : A 9 SER OG : rot -31:sc= -3.01! USER MOD Single : A 12 SER OG : rot -90:sc= -1.84! USER MOD Single : A 15 GLN : amide:sc= -1.76! K(o=-1.8!,f=-1.1) USER MOD Single : A 19 TYR OH : rot 180:sc= -1.65! USER MOD Single : B 4 GLN : amide:sc= -2.27 X(o=-2.3,f=-2) USER MOD Single : B 5 HIS : no HD1:sc=-0.00743 X(o=-0.0074,f=-0.077) USER MOD Single : B 9 SER OG : rot 8:sc= 0.852 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 180:sc=-0.00702 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -5.456 4.472 0.964 1.00 0.00 N ATOM 11 CA ILE A 2 -4.117 4.202 0.367 1.00 0.00 C ATOM 12 C ILE A 2 -4.048 4.814 -1.033 1.00 0.00 C ATOM 13 O ILE A 2 -3.111 5.508 -1.372 1.00 0.00 O ATOM 14 CB ILE A 2 -3.895 2.693 0.274 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.593 2.415 -0.484 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.064 2.054 -0.473 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.523 0.935 -0.864 1.00 0.00 C ATOM 0 HA ILE A 2 -3.345 4.645 0.995 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.829 2.272 1.277 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.544 3.033 -1.380 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.736 2.682 0.135 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.908 0.977 -0.541 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.991 2.253 0.064 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.128 2.475 -1.476 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.596 0.741 -1.403 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.552 0.326 0.039 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.372 0.682 -1.500 1.00 0.00 H new ATOM 29 N VAL A 3 -5.033 4.561 -1.850 1.00 0.00 N ATOM 30 CA VAL A 3 -5.021 5.127 -3.228 1.00 0.00 C ATOM 31 C VAL A 3 -4.721 6.627 -3.164 1.00 0.00 C ATOM 32 O VAL A 3 -3.972 7.155 -3.962 1.00 0.00 O ATOM 33 CB VAL A 3 -6.388 4.910 -3.881 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.466 5.710 -5.183 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.577 3.422 -4.189 1.00 0.00 C ATOM 0 H VAL A 3 -5.845 3.987 -1.623 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.252 4.628 -3.817 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.171 5.244 -3.200 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.440 5.555 -5.648 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.331 6.770 -4.967 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.682 5.376 -5.863 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.551 3.268 -4.654 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.793 3.089 -4.869 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.522 2.849 -3.263 1.00 0.00 H new ATOM 45 N GLU A 4 -5.303 7.317 -2.222 1.00 0.00 N ATOM 46 CA GLU A 4 -5.056 8.782 -2.108 1.00 0.00 C ATOM 47 C GLU A 4 -3.613 9.035 -1.667 1.00 0.00 C ATOM 48 O GLU A 4 -2.751 9.339 -2.467 1.00 0.00 O ATOM 49 CB GLU A 4 -6.011 9.378 -1.072 1.00 0.00 C ATOM 50 CG GLU A 4 -7.183 10.054 -1.785 1.00 0.00 C ATOM 51 CD GLU A 4 -8.162 10.607 -0.746 1.00 0.00 C ATOM 52 OE1 GLU A 4 -7.705 11.246 0.188 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.350 10.381 -0.902 1.00 0.00 O ATOM 0 H GLU A 4 -5.940 6.929 -1.526 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.223 9.249 -3.078 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.378 8.595 -0.408 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.484 10.102 -0.450 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.819 10.860 -2.422 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.690 9.339 -2.433 1.00 0.00 H new ATOM 60 N GLN A 5 -3.343 8.918 -0.396 1.00 0.00 N ATOM 61 CA GLN A 5 -1.958 9.159 0.105 1.00 0.00 C ATOM 62 C GLN A 5 -0.933 8.513 -0.833 1.00 0.00 C ATOM 63 O GLN A 5 0.208 8.925 -0.892 1.00 0.00 O ATOM 64 CB GLN A 5 -1.814 8.558 1.504 1.00 0.00 C ATOM 65 CG GLN A 5 -0.812 9.386 2.313 1.00 0.00 C ATOM 66 CD GLN A 5 -1.129 9.255 3.804 1.00 0.00 C ATOM 67 OE1 GLN A 5 -1.160 10.237 4.518 1.00 0.00 O ATOM 68 NE2 GLN A 5 -1.366 8.075 4.307 1.00 0.00 N ATOM 0 H GLN A 5 -4.024 8.665 0.320 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.777 10.233 0.141 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.781 8.544 2.007 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.476 7.524 1.435 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.203 9.043 2.115 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.860 10.432 2.010 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.340 7.250 3.707 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.577 7.977 5.300 1.00 0.00 H new ATOM 77 N CYS A 6 -1.318 7.504 -1.565 1.00 0.00 N ATOM 78 CA CYS A 6 -0.351 6.846 -2.485 1.00 0.00 C ATOM 79 C CYS A 6 -0.408 7.520 -3.855 1.00 0.00 C ATOM 80 O CYS A 6 0.606 7.794 -4.465 1.00 0.00 O ATOM 81 CB CYS A 6 -0.709 5.365 -2.621 1.00 0.00 C ATOM 82 SG CYS A 6 -0.577 4.547 -1.006 1.00 0.00 S ATOM 0 H CYS A 6 -2.258 7.108 -1.565 1.00 0.00 H new ATOM 0 HA CYS A 6 0.658 6.939 -2.083 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.722 5.261 -3.009 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.042 4.885 -3.337 1.00 0.00 H new ATOM 87 N CYS A 7 -1.587 7.788 -4.348 1.00 0.00 N ATOM 88 CA CYS A 7 -1.704 8.438 -5.679 1.00 0.00 C ATOM 89 C CYS A 7 -1.720 9.961 -5.518 1.00 0.00 C ATOM 90 O CYS A 7 -1.045 10.676 -6.232 1.00 0.00 O ATOM 91 CB CYS A 7 -2.995 7.972 -6.353 1.00 0.00 C ATOM 92 SG CYS A 7 -3.134 8.735 -7.988 1.00 0.00 S ATOM 0 H CYS A 7 -2.472 7.584 -3.885 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.849 8.160 -6.296 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.997 6.886 -6.446 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.855 8.242 -5.740 1.00 0.00 H new ATOM 97 N THR A 8 -2.484 10.467 -4.588 1.00 0.00 N ATOM 98 CA THR A 8 -2.536 11.945 -4.390 1.00 0.00 C ATOM 99 C THR A 8 -1.437 12.374 -3.415 1.00 0.00 C ATOM 100 O THR A 8 -1.523 13.412 -2.789 1.00 0.00 O ATOM 101 CB THR A 8 -3.905 12.336 -3.824 1.00 0.00 C ATOM 102 OG1 THR A 8 -4.081 13.741 -3.946 1.00 0.00 O ATOM 103 CG2 THR A 8 -3.988 11.938 -2.349 1.00 0.00 C ATOM 0 H THR A 8 -3.073 9.923 -3.958 1.00 0.00 H new ATOM 0 HA THR A 8 -2.382 12.443 -5.347 1.00 0.00 H new ATOM 0 HB THR A 8 -4.687 11.819 -4.380 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.308 14.202 -3.559 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.963 12.218 -1.951 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.853 10.860 -2.255 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.206 12.452 -1.789 1.00 0.00 H new ATOM 111 N SER A 9 -0.404 11.587 -3.283 1.00 0.00 N ATOM 112 CA SER A 9 0.698 11.948 -2.350 1.00 0.00 C ATOM 113 C SER A 9 1.692 10.786 -2.281 1.00 0.00 C ATOM 114 O SER A 9 1.778 9.980 -3.186 1.00 0.00 O ATOM 115 CB SER A 9 0.121 12.229 -0.958 1.00 0.00 C ATOM 116 OG SER A 9 0.345 11.109 -0.114 1.00 0.00 O ATOM 0 H SER A 9 -0.277 10.707 -3.783 1.00 0.00 H new ATOM 0 HA SER A 9 1.209 12.842 -2.707 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.588 13.117 -0.532 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.947 12.434 -1.031 1.00 0.00 H new ATOM 0 HG SER A 9 0.334 10.288 -0.650 1.00 0.00 H new ATOM 122 N ILE A 10 2.446 10.689 -1.221 1.00 0.00 N ATOM 123 CA ILE A 10 3.428 9.573 -1.113 1.00 0.00 C ATOM 124 C ILE A 10 2.990 8.605 -0.014 1.00 0.00 C ATOM 125 O ILE A 10 2.333 8.978 0.937 1.00 0.00 O ATOM 126 CB ILE A 10 4.808 10.144 -0.781 1.00 0.00 C ATOM 127 CG1 ILE A 10 5.389 10.809 -2.033 1.00 0.00 C ATOM 128 CG2 ILE A 10 5.736 9.017 -0.313 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.894 9.736 -2.999 1.00 0.00 C ATOM 0 H ILE A 10 2.425 11.331 -0.428 1.00 0.00 H new ATOM 0 HA ILE A 10 3.476 9.037 -2.061 1.00 0.00 H new ATOM 0 HB ILE A 10 4.718 10.882 0.016 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.628 11.420 -2.518 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.205 11.476 -1.757 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.718 9.428 -0.078 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.317 8.546 0.576 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.834 8.274 -1.105 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.307 10.212 -3.888 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.669 9.144 -2.512 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.067 9.086 -3.286 1.00 0.00 H new ATOM 141 N CYS A 11 3.354 7.357 -0.140 1.00 0.00 N ATOM 142 CA CYS A 11 2.964 6.355 0.889 1.00 0.00 C ATOM 143 C CYS A 11 4.220 5.682 1.447 1.00 0.00 C ATOM 144 O CYS A 11 5.329 6.112 1.201 1.00 0.00 O ATOM 145 CB CYS A 11 2.070 5.291 0.247 1.00 0.00 C ATOM 146 SG CYS A 11 0.360 5.878 0.197 1.00 0.00 S ATOM 0 H CYS A 11 3.906 6.989 -0.914 1.00 0.00 H new ATOM 0 HA CYS A 11 2.425 6.853 1.695 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.418 5.071 -0.762 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.129 4.362 0.815 1.00 0.00 H new ATOM 151 N SER A 12 4.051 4.623 2.191 1.00 0.00 N ATOM 152 CA SER A 12 5.229 3.912 2.761 1.00 0.00 C ATOM 153 C SER A 12 5.144 2.432 2.398 1.00 0.00 C ATOM 154 O SER A 12 4.106 1.812 2.513 1.00 0.00 O ATOM 155 CB SER A 12 5.237 4.070 4.282 1.00 0.00 C ATOM 156 OG SER A 12 4.016 3.573 4.811 1.00 0.00 O ATOM 0 H SER A 12 3.145 4.219 2.429 1.00 0.00 H new ATOM 0 HA SER A 12 6.147 4.336 2.353 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.080 3.528 4.711 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.363 5.119 4.550 1.00 0.00 H new ATOM 0 HG SER A 12 3.357 4.297 4.849 1.00 0.00 H new ATOM 162 N LEU A 13 6.227 1.862 1.948 1.00 0.00 N ATOM 163 CA LEU A 13 6.205 0.426 1.567 1.00 0.00 C ATOM 164 C LEU A 13 5.600 -0.402 2.703 1.00 0.00 C ATOM 165 O LEU A 13 4.783 -1.273 2.482 1.00 0.00 O ATOM 166 CB LEU A 13 7.631 -0.053 1.288 1.00 0.00 C ATOM 167 CG LEU A 13 7.829 -0.215 -0.220 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.679 1.144 -0.905 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.230 -0.770 -0.494 1.00 0.00 C ATOM 0 H LEU A 13 7.125 2.330 1.828 1.00 0.00 H new ATOM 0 HA LEU A 13 5.599 0.303 0.670 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.351 0.663 1.685 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.813 -1.002 1.793 1.00 0.00 H new ATOM 0 HG LEU A 13 7.080 -0.904 -0.611 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.820 1.027 -1.979 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.683 1.541 -0.711 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.427 1.833 -0.513 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.372 -0.886 -1.569 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.978 -0.081 -0.101 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.339 -1.739 -0.007 1.00 0.00 H new ATOM 181 N TYR A 14 5.996 -0.137 3.917 1.00 0.00 N ATOM 182 CA TYR A 14 5.446 -0.911 5.066 1.00 0.00 C ATOM 183 C TYR A 14 3.916 -0.886 5.020 1.00 0.00 C ATOM 184 O TYR A 14 3.271 -1.916 5.027 1.00 0.00 O ATOM 185 CB TYR A 14 5.932 -0.284 6.375 1.00 0.00 C ATOM 186 CG TYR A 14 5.222 -0.927 7.542 1.00 0.00 C ATOM 187 CD1 TYR A 14 4.965 -2.304 7.533 1.00 0.00 C ATOM 188 CD2 TYR A 14 4.821 -0.147 8.634 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.306 -2.901 8.616 1.00 0.00 C ATOM 190 CE2 TYR A 14 4.162 -0.743 9.717 1.00 0.00 C ATOM 191 CZ TYR A 14 3.906 -2.121 9.708 1.00 0.00 C ATOM 192 OH TYR A 14 3.257 -2.708 10.776 1.00 0.00 O ATOM 0 H TYR A 14 6.676 0.582 4.164 1.00 0.00 H new ATOM 0 HA TYR A 14 5.788 -1.944 5.007 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.009 -0.416 6.475 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.742 0.789 6.368 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.275 -2.906 6.691 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.020 0.914 8.641 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.107 -3.962 8.608 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.851 -0.141 10.558 1.00 0.00 H new ATOM 0 HH TYR A 14 3.051 -2.026 11.448 1.00 0.00 H new ATOM 202 N GLN A 15 3.329 0.278 4.973 1.00 0.00 N ATOM 203 CA GLN A 15 1.827 0.344 4.925 1.00 0.00 C ATOM 204 C GLN A 15 1.336 -0.436 3.706 1.00 0.00 C ATOM 205 O GLN A 15 0.283 -1.043 3.726 1.00 0.00 O ATOM 206 CB GLN A 15 1.318 1.799 4.823 1.00 0.00 C ATOM 207 CG GLN A 15 1.555 2.549 6.145 1.00 0.00 C ATOM 208 CD GLN A 15 1.247 1.631 7.331 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.011 1.561 8.274 1.00 0.00 O ATOM 210 NE2 GLN A 15 0.153 0.919 7.323 1.00 0.00 N ATOM 0 H GLN A 15 3.809 1.178 4.965 1.00 0.00 H new ATOM 0 HA GLN A 15 1.441 -0.086 5.849 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.830 2.313 4.010 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.255 1.802 4.582 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.589 2.891 6.198 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.923 3.436 6.188 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.488 0.978 6.532 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.061 0.304 8.108 1.00 0.00 H new ATOM 219 N LEU A 16 2.090 -0.423 2.642 1.00 0.00 N ATOM 220 CA LEU A 16 1.670 -1.160 1.421 1.00 0.00 C ATOM 221 C LEU A 16 1.694 -2.664 1.691 1.00 0.00 C ATOM 222 O LEU A 16 0.757 -3.372 1.378 1.00 0.00 O ATOM 223 CB LEU A 16 2.629 -0.827 0.281 1.00 0.00 C ATOM 224 CG LEU A 16 1.891 -0.012 -0.779 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.119 1.126 -0.107 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.901 0.571 -1.769 1.00 0.00 C ATOM 0 H LEU A 16 2.981 0.068 2.567 1.00 0.00 H new ATOM 0 HA LEU A 16 0.657 -0.865 1.147 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.482 -0.264 0.661 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.023 -1.744 -0.158 1.00 0.00 H new ATOM 0 HG LEU A 16 1.192 -0.658 -1.310 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.593 1.706 -0.865 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.398 0.711 0.597 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.815 1.773 0.427 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.375 1.153 -2.526 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.601 1.216 -1.237 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.448 -0.240 -2.250 1.00 0.00 H new ATOM 238 N GLU A 17 2.751 -3.163 2.271 1.00 0.00 N ATOM 239 CA GLU A 17 2.811 -4.624 2.554 1.00 0.00 C ATOM 240 C GLU A 17 1.707 -4.982 3.546 1.00 0.00 C ATOM 241 O GLU A 17 1.364 -6.135 3.721 1.00 0.00 O ATOM 242 CB GLU A 17 4.176 -4.979 3.144 1.00 0.00 C ATOM 243 CG GLU A 17 5.278 -4.308 2.321 1.00 0.00 C ATOM 244 CD GLU A 17 6.520 -5.199 2.306 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.391 -6.354 1.935 1.00 0.00 O ATOM 246 OE2 GLU A 17 7.578 -4.712 2.666 1.00 0.00 O ATOM 0 H GLU A 17 3.569 -2.627 2.559 1.00 0.00 H new ATOM 0 HA GLU A 17 2.670 -5.186 1.631 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.232 -4.651 4.182 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.314 -6.060 3.143 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.931 -4.134 1.303 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.522 -3.334 2.746 1.00 0.00 H new ATOM 253 N ASN A 18 1.136 -3.998 4.185 1.00 0.00 N ATOM 254 CA ASN A 18 0.043 -4.277 5.154 1.00 0.00 C ATOM 255 C ASN A 18 -1.251 -4.545 4.382 1.00 0.00 C ATOM 256 O ASN A 18 -2.254 -4.932 4.947 1.00 0.00 O ATOM 257 CB ASN A 18 -0.149 -3.069 6.072 1.00 0.00 C ATOM 258 CG ASN A 18 0.905 -3.097 7.181 1.00 0.00 C ATOM 259 OD1 ASN A 18 1.858 -2.343 7.148 1.00 0.00 O ATOM 260 ND2 ASN A 18 0.776 -3.941 8.167 1.00 0.00 N ATOM 0 H ASN A 18 1.380 -3.014 4.077 1.00 0.00 H new ATOM 0 HA ASN A 18 0.299 -5.148 5.757 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.064 -2.146 5.498 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.149 -3.084 6.506 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.474 -3.968 8.910 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.023 -4.574 8.195 1.00 0.00 H new ATOM 267 N TYR A 19 -1.232 -4.348 3.090 1.00 0.00 N ATOM 268 CA TYR A 19 -2.457 -4.598 2.280 1.00 0.00 C ATOM 269 C TYR A 19 -2.454 -6.051 1.807 1.00 0.00 C ATOM 270 O TYR A 19 -3.445 -6.558 1.317 1.00 0.00 O ATOM 271 CB TYR A 19 -2.470 -3.663 1.067 1.00 0.00 C ATOM 272 CG TYR A 19 -3.177 -2.378 1.434 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.501 -1.388 2.160 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.510 -2.180 1.053 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.158 -0.200 2.504 1.00 0.00 C ATOM 276 CE2 TYR A 19 -5.169 -0.992 1.399 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.493 -0.002 2.124 1.00 0.00 C ATOM 278 OH TYR A 19 -5.142 1.166 2.466 1.00 0.00 O ATOM 0 H TYR A 19 -0.421 -4.025 2.562 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.343 -4.410 2.886 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.450 -3.451 0.746 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.975 -4.143 0.229 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.473 -1.541 2.454 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.030 -2.943 0.493 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.636 0.564 3.062 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -6.198 -0.840 1.107 1.00 0.00 H new ATOM 0 HH TYR A 19 -6.060 1.142 2.125 1.00 0.00 H new ATOM 288 N CYS A 20 -1.348 -6.729 1.952 1.00 0.00 N ATOM 289 CA CYS A 20 -1.279 -8.150 1.515 1.00 0.00 C ATOM 290 C CYS A 20 -2.452 -8.924 2.124 1.00 0.00 C ATOM 291 O CYS A 20 -2.520 -9.119 3.322 1.00 0.00 O ATOM 292 CB CYS A 20 0.035 -8.768 1.998 1.00 0.00 C ATOM 293 SG CYS A 20 1.001 -9.327 0.575 1.00 0.00 S ATOM 0 H CYS A 20 -0.488 -6.358 2.355 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.329 -8.199 0.427 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.604 -8.036 2.572 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.169 -9.606 2.664 1.00 0.00 H new ATOM 366 N GLN B 4 6.934 6.904 -2.894 1.00 0.00 N ATOM 367 CA GLN B 4 5.827 5.929 -3.089 1.00 0.00 C ATOM 368 C GLN B 4 4.665 6.576 -3.847 1.00 0.00 C ATOM 369 O GLN B 4 3.592 6.768 -3.312 1.00 0.00 O ATOM 370 CB GLN B 4 5.340 5.443 -1.724 1.00 0.00 C ATOM 371 CG GLN B 4 5.921 4.057 -1.437 1.00 0.00 C ATOM 372 CD GLN B 4 7.418 4.182 -1.141 1.00 0.00 C ATOM 373 OE1 GLN B 4 8.241 3.951 -2.005 1.00 0.00 O ATOM 374 NE2 GLN B 4 7.807 4.539 0.052 1.00 0.00 N ATOM 0 HA GLN B 4 6.197 5.087 -3.675 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.644 6.144 -0.947 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.251 5.403 -1.708 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.408 3.605 -0.588 1.00 0.00 H new ATOM 0 HG3 GLN B 4 5.762 3.400 -2.292 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.116 4.733 0.777 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.802 4.624 0.260 1.00 0.00 H new ATOM 383 N HIS B 5 4.863 6.884 -5.099 1.00 0.00 N ATOM 384 CA HIS B 5 3.764 7.483 -5.902 1.00 0.00 C ATOM 385 C HIS B 5 3.039 6.348 -6.617 1.00 0.00 C ATOM 386 O HIS B 5 3.611 5.650 -7.431 1.00 0.00 O ATOM 387 CB HIS B 5 4.337 8.466 -6.925 1.00 0.00 C ATOM 388 CG HIS B 5 3.897 9.862 -6.579 1.00 0.00 C ATOM 389 ND1 HIS B 5 4.797 10.815 -6.149 1.00 0.00 N ATOM 390 CD2 HIS B 5 2.661 10.448 -6.599 1.00 0.00 C ATOM 391 CE1 HIS B 5 4.094 11.934 -5.924 1.00 0.00 C ATOM 392 NE2 HIS B 5 2.783 11.757 -6.185 1.00 0.00 N ATOM 0 H HIS B 5 5.741 6.746 -5.600 1.00 0.00 H new ATOM 0 HA HIS B 5 3.075 8.028 -5.257 1.00 0.00 H new ATOM 0 HB2 HIS B 5 5.425 8.407 -6.932 1.00 0.00 H new ATOM 0 HB3 HIS B 5 3.997 8.204 -7.927 1.00 0.00 H new ATOM 0 HD2 HIS B 5 1.741 9.964 -6.891 1.00 0.00 H new ATOM 0 HE1 HIS B 5 4.524 12.862 -5.577 1.00 0.00 H new ATOM 0 HE2 HIS B 5 2.038 12.447 -6.095 1.00 0.00 H new ATOM 400 N LEU B 6 1.799 6.134 -6.299 1.00 0.00 N ATOM 401 CA LEU B 6 1.057 5.017 -6.935 1.00 0.00 C ATOM 402 C LEU B 6 -0.319 5.487 -7.395 1.00 0.00 C ATOM 403 O LEU B 6 -1.037 6.141 -6.671 1.00 0.00 O ATOM 404 CB LEU B 6 0.875 3.903 -5.911 1.00 0.00 C ATOM 405 CG LEU B 6 2.148 3.067 -5.813 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.291 3.909 -5.242 1.00 0.00 C ATOM 407 CD2 LEU B 6 1.883 1.882 -4.890 1.00 0.00 C ATOM 0 H LEU B 6 1.266 6.684 -5.626 1.00 0.00 H new ATOM 0 HA LEU B 6 1.620 4.661 -7.798 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.635 4.330 -4.937 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.036 3.269 -6.197 1.00 0.00 H new ATOM 0 HG LEU B 6 2.431 2.718 -6.806 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.193 3.301 -5.177 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.475 4.763 -5.894 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.020 4.264 -4.248 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.784 1.275 -4.810 1.00 0.00 H new ATOM 0 HD22 LEU B 6 1.602 2.246 -3.902 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.073 1.277 -5.298 1.00 0.00 H new ATOM 419 N CYS B 7 -0.701 5.137 -8.589 1.00 0.00 N ATOM 420 CA CYS B 7 -2.041 5.544 -9.089 1.00 0.00 C ATOM 421 C CYS B 7 -2.646 4.406 -9.914 1.00 0.00 C ATOM 422 O CYS B 7 -2.323 4.222 -11.070 1.00 0.00 O ATOM 423 CB CYS B 7 -1.909 6.796 -9.960 1.00 0.00 C ATOM 424 SG CYS B 7 -1.427 8.202 -8.928 1.00 0.00 S ATOM 0 H CYS B 7 -0.143 4.586 -9.241 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.691 5.763 -8.242 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.166 6.632 -10.740 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.855 7.006 -10.460 1.00 0.00 H new ATOM 439 N SER B 9 -2.841 1.994 -12.037 1.00 0.00 N ATOM 440 CA SER B 9 -1.812 1.243 -12.811 1.00 0.00 C ATOM 441 C SER B 9 -0.578 1.006 -11.941 1.00 0.00 C ATOM 442 O SER B 9 -0.045 -0.083 -11.898 1.00 0.00 O ATOM 443 CB SER B 9 -1.412 2.051 -14.045 1.00 0.00 C ATOM 444 OG SER B 9 -2.379 3.068 -14.273 1.00 0.00 O ATOM 0 HA SER B 9 -2.226 0.283 -13.119 1.00 0.00 H new ATOM 0 HB2 SER B 9 -0.427 2.495 -13.900 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.342 1.398 -14.915 1.00 0.00 H new ATOM 0 HG SER B 9 -3.004 3.100 -13.519 1.00 0.00 H new ATOM 450 N ASP B 10 -0.123 2.010 -11.240 1.00 0.00 N ATOM 451 CA ASP B 10 1.073 1.822 -10.372 1.00 0.00 C ATOM 452 C ASP B 10 0.622 1.225 -9.048 1.00 0.00 C ATOM 453 O ASP B 10 1.279 0.382 -8.471 1.00 0.00 O ATOM 454 CB ASP B 10 1.752 3.170 -10.119 1.00 0.00 C ATOM 455 CG ASP B 10 3.038 3.260 -10.944 1.00 0.00 C ATOM 456 OD1 ASP B 10 3.905 2.425 -10.746 1.00 0.00 O ATOM 457 OD2 ASP B 10 3.132 4.164 -11.758 1.00 0.00 O ATOM 0 H ASP B 10 -0.526 2.947 -11.231 1.00 0.00 H new ATOM 0 HA ASP B 10 1.783 1.157 -10.863 1.00 0.00 H new ATOM 0 HB2 ASP B 10 1.078 3.984 -10.387 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.980 3.281 -9.059 1.00 0.00 H new ATOM 462 N LEU B 11 -0.508 1.653 -8.576 1.00 0.00 N ATOM 463 CA LEU B 11 -1.036 1.115 -7.296 1.00 0.00 C ATOM 464 C LEU B 11 -0.900 -0.404 -7.313 1.00 0.00 C ATOM 465 O LEU B 11 -0.191 -0.992 -6.520 1.00 0.00 O ATOM 466 CB LEU B 11 -2.521 1.468 -7.176 1.00 0.00 C ATOM 467 CG LEU B 11 -2.780 2.329 -5.929 1.00 0.00 C ATOM 468 CD1 LEU B 11 -2.019 1.757 -4.734 1.00 0.00 C ATOM 469 CD2 LEU B 11 -2.320 3.768 -6.175 1.00 0.00 C ATOM 0 H LEU B 11 -1.094 2.357 -9.024 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.482 1.540 -6.459 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.845 2.005 -8.068 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.113 0.554 -7.122 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.850 2.323 -5.719 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.207 2.372 -3.854 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.355 0.738 -4.543 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.951 1.752 -4.951 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -2.509 4.368 -5.285 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.253 3.776 -6.398 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.870 4.187 -7.018 1.00 0.00 H new ATOM 481 N VAL B 12 -1.586 -1.037 -8.219 1.00 0.00 N ATOM 482 CA VAL B 12 -1.524 -2.517 -8.315 1.00 0.00 C ATOM 483 C VAL B 12 -0.097 -2.947 -8.665 1.00 0.00 C ATOM 484 O VAL B 12 0.480 -3.796 -8.016 1.00 0.00 O ATOM 485 CB VAL B 12 -2.491 -2.981 -9.403 1.00 0.00 C ATOM 486 CG1 VAL B 12 -2.837 -4.451 -9.182 1.00 0.00 C ATOM 487 CG2 VAL B 12 -3.769 -2.146 -9.336 1.00 0.00 C ATOM 0 H VAL B 12 -2.193 -0.587 -8.904 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.804 -2.966 -7.362 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.024 -2.858 -10.380 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.527 -4.783 -9.958 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.927 -5.049 -9.225 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.305 -4.572 -8.205 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.460 -2.476 -10.112 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -4.234 -2.271 -8.358 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.525 -1.095 -9.490 1.00 0.00 H new ATOM 497 N GLU B 13 0.481 -2.364 -9.681 1.00 0.00 N ATOM 498 CA GLU B 13 1.873 -2.742 -10.056 1.00 0.00 C ATOM 499 C GLU B 13 2.747 -2.721 -8.805 1.00 0.00 C ATOM 500 O GLU B 13 3.715 -3.448 -8.696 1.00 0.00 O ATOM 501 CB GLU B 13 2.425 -1.740 -11.072 1.00 0.00 C ATOM 502 CG GLU B 13 2.698 -2.452 -12.398 1.00 0.00 C ATOM 503 CD GLU B 13 1.390 -2.600 -13.178 1.00 0.00 C ATOM 504 OE1 GLU B 13 0.341 -2.466 -12.569 1.00 0.00 O ATOM 505 OE2 GLU B 13 1.460 -2.845 -14.371 1.00 0.00 O ATOM 0 H GLU B 13 0.052 -1.646 -10.264 1.00 0.00 H new ATOM 0 HA GLU B 13 1.874 -3.739 -10.496 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.712 -0.929 -11.223 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.343 -1.291 -10.693 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.421 -1.886 -12.985 1.00 0.00 H new ATOM 0 HG3 GLU B 13 3.136 -3.433 -12.213 1.00 0.00 H new ATOM 512 N ALA B 14 2.406 -1.895 -7.856 1.00 0.00 N ATOM 513 CA ALA B 14 3.205 -1.825 -6.606 1.00 0.00 C ATOM 514 C ALA B 14 2.876 -3.042 -5.749 1.00 0.00 C ATOM 515 O ALA B 14 3.710 -3.892 -5.505 1.00 0.00 O ATOM 516 CB ALA B 14 2.838 -0.552 -5.847 1.00 0.00 C ATOM 0 H ALA B 14 1.605 -1.264 -7.894 1.00 0.00 H new ATOM 0 HA ALA B 14 4.270 -1.812 -6.839 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.422 -0.495 -4.928 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.054 0.317 -6.468 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.776 -0.568 -5.602 1.00 0.00 H new ATOM 522 N LEU B 15 1.655 -3.139 -5.304 1.00 0.00 N ATOM 523 CA LEU B 15 1.255 -4.309 -4.477 1.00 0.00 C ATOM 524 C LEU B 15 1.674 -5.588 -5.202 1.00 0.00 C ATOM 525 O LEU B 15 1.952 -6.600 -4.593 1.00 0.00 O ATOM 526 CB LEU B 15 -0.261 -4.299 -4.284 1.00 0.00 C ATOM 527 CG LEU B 15 -0.658 -3.061 -3.471 1.00 0.00 C ATOM 528 CD1 LEU B 15 -2.125 -2.703 -3.731 1.00 0.00 C ATOM 529 CD2 LEU B 15 -0.463 -3.353 -1.981 1.00 0.00 C ATOM 0 H LEU B 15 0.916 -2.457 -5.478 1.00 0.00 H new ATOM 0 HA LEU B 15 1.739 -4.262 -3.502 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.763 -4.289 -5.252 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.580 -5.205 -3.769 1.00 0.00 H new ATOM 0 HG LEU B 15 -0.031 -2.222 -3.771 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.394 -1.822 -3.148 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.266 -2.493 -4.791 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.761 -3.539 -3.439 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.744 -2.476 -1.398 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -1.089 -4.197 -1.691 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.583 -3.595 -1.791 1.00 0.00 H new ATOM 541 N TYR B 16 1.729 -5.541 -6.503 1.00 0.00 N ATOM 542 CA TYR B 16 2.138 -6.747 -7.276 1.00 0.00 C ATOM 543 C TYR B 16 3.598 -7.077 -6.961 1.00 0.00 C ATOM 544 O TYR B 16 3.977 -8.226 -6.853 1.00 0.00 O ATOM 545 CB TYR B 16 1.988 -6.469 -8.774 1.00 0.00 C ATOM 546 CG TYR B 16 2.180 -7.752 -9.547 1.00 0.00 C ATOM 547 CD1 TYR B 16 3.459 -8.310 -9.674 1.00 0.00 C ATOM 548 CD2 TYR B 16 1.078 -8.384 -10.140 1.00 0.00 C ATOM 549 CE1 TYR B 16 3.636 -9.500 -10.392 1.00 0.00 C ATOM 550 CE2 TYR B 16 1.255 -9.573 -10.859 1.00 0.00 C ATOM 551 CZ TYR B 16 2.534 -10.132 -10.985 1.00 0.00 C ATOM 552 OH TYR B 16 2.709 -11.303 -11.693 1.00 0.00 O ATOM 0 H TYR B 16 1.508 -4.719 -7.065 1.00 0.00 H new ATOM 0 HA TYR B 16 1.505 -7.590 -7.000 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.002 -6.052 -8.980 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.721 -5.727 -9.092 1.00 0.00 H new ATOM 0 HD1 TYR B 16 4.308 -7.823 -9.218 1.00 0.00 H new ATOM 0 HD2 TYR B 16 0.092 -7.954 -10.042 1.00 0.00 H new ATOM 0 HE1 TYR B 16 4.622 -9.931 -10.489 1.00 0.00 H new ATOM 0 HE2 TYR B 16 0.406 -10.059 -11.316 1.00 0.00 H new ATOM 0 HH TYR B 16 1.844 -11.609 -12.037 1.00 0.00 H new ATOM 562 N LEU B 17 4.423 -6.076 -6.811 1.00 0.00 N ATOM 563 CA LEU B 17 5.858 -6.332 -6.501 1.00 0.00 C ATOM 564 C LEU B 17 6.038 -6.465 -4.987 1.00 0.00 C ATOM 565 O LEU B 17 6.570 -7.442 -4.499 1.00 0.00 O ATOM 566 CB LEU B 17 6.709 -5.167 -7.013 1.00 0.00 C ATOM 567 CG LEU B 17 7.680 -5.676 -8.080 1.00 0.00 C ATOM 568 CD1 LEU B 17 6.908 -6.013 -9.356 1.00 0.00 C ATOM 569 CD2 LEU B 17 8.716 -4.592 -8.383 1.00 0.00 C ATOM 0 H LEU B 17 4.165 -5.092 -6.890 1.00 0.00 H new ATOM 0 HA LEU B 17 6.174 -7.255 -6.988 1.00 0.00 H new ATOM 0 HB2 LEU B 17 6.068 -4.390 -7.430 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.261 -4.716 -6.189 1.00 0.00 H new ATOM 0 HG LEU B 17 8.184 -6.571 -7.715 1.00 0.00 H new ATOM 0 HD11 LEU B 17 7.601 -6.375 -10.115 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.169 -6.785 -9.141 1.00 0.00 H new ATOM 0 HD13 LEU B 17 6.403 -5.119 -9.723 1.00 0.00 H new ATOM 0 HD21 LEU B 17 9.409 -4.953 -9.143 1.00 0.00 H new ATOM 0 HD22 LEU B 17 8.211 -3.698 -8.748 1.00 0.00 H new ATOM 0 HD23 LEU B 17 9.268 -4.352 -7.474 1.00 0.00 H new ATOM 581 N VAL B 18 5.597 -5.490 -4.240 1.00 0.00 N ATOM 582 CA VAL B 18 5.747 -5.566 -2.757 1.00 0.00 C ATOM 583 C VAL B 18 5.059 -6.828 -2.245 1.00 0.00 C ATOM 584 O VAL B 18 5.530 -7.476 -1.331 1.00 0.00 O ATOM 585 CB VAL B 18 5.109 -4.344 -2.088 1.00 0.00 C ATOM 586 CG1 VAL B 18 6.158 -3.249 -1.928 1.00 0.00 C ATOM 587 CG2 VAL B 18 3.960 -3.816 -2.945 1.00 0.00 C ATOM 0 H VAL B 18 5.141 -4.647 -4.589 1.00 0.00 H new ATOM 0 HA VAL B 18 6.809 -5.589 -2.514 1.00 0.00 H new ATOM 0 HB VAL B 18 4.724 -4.635 -1.111 1.00 0.00 H new ATOM 0 HG11 VAL B 18 5.706 -2.379 -1.452 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.976 -3.617 -1.309 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.543 -2.968 -2.908 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.514 -2.948 -2.460 1.00 0.00 H new ATOM 0 HG22 VAL B 18 4.340 -3.529 -3.926 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.206 -4.594 -3.061 1.00 0.00 H new ATOM 597 N CYS B 19 3.946 -7.183 -2.823 1.00 0.00 N ATOM 598 CA CYS B 19 3.235 -8.404 -2.359 1.00 0.00 C ATOM 599 C CYS B 19 3.303 -9.484 -3.443 1.00 0.00 C ATOM 600 O CYS B 19 3.814 -10.564 -3.225 1.00 0.00 O ATOM 601 CB CYS B 19 1.772 -8.066 -2.059 1.00 0.00 C ATOM 602 SG CYS B 19 1.604 -7.618 -0.314 1.00 0.00 S ATOM 0 H CYS B 19 3.501 -6.683 -3.592 1.00 0.00 H new ATOM 0 HA CYS B 19 3.712 -8.775 -1.452 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.441 -7.242 -2.691 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.135 -8.920 -2.289 1.00 0.00 H new ATOM 607 N GLY B 20 2.794 -9.203 -4.612 1.00 0.00 N ATOM 608 CA GLY B 20 2.836 -10.216 -5.704 1.00 0.00 C ATOM 609 C GLY B 20 1.877 -11.364 -5.380 1.00 0.00 C ATOM 610 O GLY B 20 0.730 -11.150 -5.039 1.00 0.00 O ATOM 0 H GLY B 20 2.352 -8.317 -4.857 1.00 0.00 H new ATOM 0 HA2 GLY B 20 2.559 -9.755 -6.652 1.00 0.00 H new ATOM 0 HA3 GLY B 20 3.850 -10.598 -5.820 1.00 0.00 H new ATOM 614 N GLU B 21 2.336 -12.582 -5.485 1.00 0.00 N ATOM 615 CA GLU B 21 1.451 -13.742 -5.185 1.00 0.00 C ATOM 616 C GLU B 21 1.126 -13.763 -3.690 1.00 0.00 C ATOM 617 O GLU B 21 0.303 -14.531 -3.236 1.00 0.00 O ATOM 618 CB GLU B 21 2.161 -15.041 -5.571 1.00 0.00 C ATOM 619 CG GLU B 21 3.387 -15.241 -4.677 1.00 0.00 C ATOM 620 CD GLU B 21 3.123 -16.385 -3.698 1.00 0.00 C ATOM 621 OE1 GLU B 21 1.967 -16.615 -3.384 1.00 0.00 O ATOM 622 OE2 GLU B 21 4.082 -17.011 -3.277 1.00 0.00 O ATOM 0 H GLU B 21 3.286 -12.823 -5.766 1.00 0.00 H new ATOM 0 HA GLU B 21 0.527 -13.650 -5.757 1.00 0.00 H new ATOM 0 HB2 GLU B 21 1.480 -15.885 -5.465 1.00 0.00 H new ATOM 0 HB3 GLU B 21 2.463 -15.005 -6.618 1.00 0.00 H new ATOM 0 HG2 GLU B 21 4.262 -15.465 -5.287 1.00 0.00 H new ATOM 0 HG3 GLU B 21 3.605 -14.324 -4.130 1.00 0.00 H new ATOM 629 N ARG B 22 1.764 -12.923 -2.921 1.00 0.00 N ATOM 630 CA ARG B 22 1.487 -12.898 -1.457 1.00 0.00 C ATOM 631 C ARG B 22 0.009 -12.577 -1.224 1.00 0.00 C ATOM 632 O ARG B 22 -0.510 -12.757 -0.140 1.00 0.00 O ATOM 633 CB ARG B 22 2.352 -11.827 -0.787 1.00 0.00 C ATOM 634 CG ARG B 22 3.818 -12.269 -0.810 1.00 0.00 C ATOM 635 CD ARG B 22 4.445 -12.043 0.568 1.00 0.00 C ATOM 636 NE ARG B 22 3.711 -12.846 1.585 1.00 0.00 N ATOM 637 CZ ARG B 22 3.935 -14.127 1.693 1.00 0.00 C ATOM 638 NH1 ARG B 22 5.160 -14.578 1.703 1.00 0.00 N ATOM 639 NH2 ARG B 22 2.934 -14.959 1.789 1.00 0.00 N ATOM 0 H ARG B 22 2.464 -12.254 -3.243 1.00 0.00 H new ATOM 0 HA ARG B 22 1.722 -13.872 -1.028 1.00 0.00 H new ATOM 0 HB2 ARG B 22 2.239 -10.876 -1.307 1.00 0.00 H new ATOM 0 HB3 ARG B 22 2.024 -11.670 0.241 1.00 0.00 H new ATOM 0 HG2 ARG B 22 3.886 -13.322 -1.083 1.00 0.00 H new ATOM 0 HG3 ARG B 22 4.366 -11.707 -1.566 1.00 0.00 H new ATOM 0 HD2 ARG B 22 5.496 -12.330 0.552 1.00 0.00 H new ATOM 0 HD3 ARG B 22 4.407 -10.985 0.828 1.00 0.00 H new ATOM 0 HE ARG B 22 3.032 -12.394 2.198 1.00 0.00 H new ATOM 0 HH11 ARG B 22 5.943 -13.929 1.626 1.00 0.00 H new ATOM 0 HH12 ARG B 22 5.334 -15.579 1.787 1.00 0.00 H new ATOM 0 HH21 ARG B 22 1.976 -14.608 1.780 1.00 0.00 H new ATOM 0 HH22 ARG B 22 3.109 -15.960 1.873 1.00 0.00 H new ATOM 653 N GLY B 23 -0.673 -12.103 -2.230 1.00 0.00 N ATOM 654 CA GLY B 23 -2.116 -11.772 -2.060 1.00 0.00 C ATOM 655 C GLY B 23 -2.264 -10.269 -1.787 1.00 0.00 C ATOM 656 O GLY B 23 -2.077 -9.817 -0.675 1.00 0.00 O ATOM 0 H GLY B 23 -0.294 -11.931 -3.161 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -2.672 -12.047 -2.957 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -2.538 -12.346 -1.235 1.00 0.00 H new ATOM 660 N PHE B 24 -2.597 -9.485 -2.783 1.00 0.00 N ATOM 661 CA PHE B 24 -2.751 -8.016 -2.548 1.00 0.00 C ATOM 662 C PHE B 24 -4.008 -7.498 -3.254 1.00 0.00 C ATOM 663 O PHE B 24 -4.361 -7.943 -4.329 1.00 0.00 O ATOM 664 CB PHE B 24 -1.515 -7.263 -3.069 1.00 0.00 C ATOM 665 CG PHE B 24 -1.582 -7.111 -4.576 1.00 0.00 C ATOM 666 CD1 PHE B 24 -2.398 -6.125 -5.156 1.00 0.00 C ATOM 667 CD2 PHE B 24 -0.825 -7.959 -5.398 1.00 0.00 C ATOM 668 CE1 PHE B 24 -2.458 -5.996 -6.550 1.00 0.00 C ATOM 669 CE2 PHE B 24 -0.885 -7.826 -6.791 1.00 0.00 C ATOM 670 CZ PHE B 24 -1.701 -6.847 -7.366 1.00 0.00 C ATOM 0 H PHE B 24 -2.767 -9.795 -3.740 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.847 -7.843 -1.476 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.456 -6.280 -2.601 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.609 -7.803 -2.792 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -2.979 -5.467 -4.527 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -0.194 -8.716 -4.956 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -3.088 -5.240 -6.996 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -0.301 -8.480 -7.421 1.00 0.00 H new ATOM 0 HZ PHE B 24 -1.748 -6.747 -8.440 1.00 0.00 H new ATOM 680 N PHE B 25 -4.681 -6.553 -2.653 1.00 0.00 N ATOM 681 CA PHE B 25 -5.913 -5.990 -3.275 1.00 0.00 C ATOM 682 C PHE B 25 -6.180 -4.596 -2.693 1.00 0.00 C ATOM 683 O PHE B 25 -6.915 -4.437 -1.738 1.00 0.00 O ATOM 684 CB PHE B 25 -7.103 -6.913 -2.987 1.00 0.00 C ATOM 685 CG PHE B 25 -7.400 -6.919 -1.505 1.00 0.00 C ATOM 686 CD1 PHE B 25 -6.434 -7.371 -0.597 1.00 0.00 C ATOM 687 CD2 PHE B 25 -8.643 -6.469 -1.040 1.00 0.00 C ATOM 688 CE1 PHE B 25 -6.711 -7.374 0.777 1.00 0.00 C ATOM 689 CE2 PHE B 25 -8.920 -6.472 0.333 1.00 0.00 C ATOM 690 CZ PHE B 25 -7.954 -6.925 1.242 1.00 0.00 C ATOM 0 H PHE B 25 -4.428 -6.145 -1.753 1.00 0.00 H new ATOM 0 HA PHE B 25 -5.778 -5.912 -4.354 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.979 -6.576 -3.541 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -6.881 -7.925 -3.327 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -5.476 -7.717 -0.956 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.387 -6.120 -1.740 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -5.966 -7.722 1.477 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.878 -6.125 0.691 1.00 0.00 H new ATOM 0 HZ PHE B 25 -8.168 -6.928 2.301 1.00 0.00 H new ATOM 700 N TYR B 26 -5.582 -3.582 -3.257 1.00 0.00 N ATOM 701 CA TYR B 26 -5.798 -2.206 -2.726 1.00 0.00 C ATOM 702 C TYR B 26 -7.298 -1.913 -2.642 1.00 0.00 C ATOM 703 O TYR B 26 -8.120 -2.701 -3.064 1.00 0.00 O ATOM 704 CB TYR B 26 -5.117 -1.187 -3.648 1.00 0.00 C ATOM 705 CG TYR B 26 -5.958 -0.962 -4.884 1.00 0.00 C ATOM 706 CD1 TYR B 26 -6.272 -2.035 -5.728 1.00 0.00 C ATOM 707 CD2 TYR B 26 -6.418 0.325 -5.187 1.00 0.00 C ATOM 708 CE1 TYR B 26 -7.048 -1.820 -6.875 1.00 0.00 C ATOM 709 CE2 TYR B 26 -7.194 0.542 -6.333 1.00 0.00 C ATOM 710 CZ TYR B 26 -7.509 -0.531 -7.177 1.00 0.00 C ATOM 711 OH TYR B 26 -8.273 -0.318 -8.307 1.00 0.00 O ATOM 0 H TYR B 26 -4.956 -3.646 -4.059 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.366 -2.132 -1.728 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.974 -0.245 -3.119 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -4.128 -1.546 -3.932 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -5.916 -3.028 -5.495 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.174 1.152 -4.536 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -7.291 -2.647 -7.526 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.549 1.535 -6.566 1.00 0.00 H new ATOM 0 HH TYR B 26 -8.510 0.631 -8.367 1.00 0.00 H new ATOM 721 N THR B 27 -7.656 -0.782 -2.099 1.00 0.00 N ATOM 722 CA THR B 27 -9.100 -0.433 -1.985 1.00 0.00 C ATOM 723 C THR B 27 -9.467 0.573 -3.076 1.00 0.00 C ATOM 724 O THR B 27 -8.609 1.149 -3.717 1.00 0.00 O ATOM 725 CB THR B 27 -9.365 0.182 -0.610 1.00 0.00 C ATOM 726 OG1 THR B 27 -8.232 -0.019 0.223 1.00 0.00 O ATOM 727 CG2 THR B 27 -10.588 -0.484 0.021 1.00 0.00 C ATOM 0 H THR B 27 -7.011 -0.084 -1.729 1.00 0.00 H new ATOM 0 HA THR B 27 -9.705 -1.332 -2.103 1.00 0.00 H new ATOM 0 HB THR B 27 -9.551 1.250 -0.719 1.00 0.00 H new ATOM 0 HG1 THR B 27 -8.400 0.376 1.104 1.00 0.00 H new ATOM 0 HG21 THR B 27 -10.776 -0.045 1.001 1.00 0.00 H new ATOM 0 HG22 THR B 27 -11.457 -0.330 -0.619 1.00 0.00 H new ATOM 0 HG23 THR B 27 -10.404 -1.553 0.131 1.00 0.00 H new