USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 357 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 11 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 13 LYS NZ :NH3+ -173:sc= 0.398 (180deg=0.375) USER MOD Single : A 5 SER OG : rot 42:sc= 0.433 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 90:sc= 0.293 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=-0.047) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -57:sc= 0.55 USER MOD Single : A 31 TYR OH : rot -97:sc= -1.68! USER MOD Single : A 33 ASN : amide:sc= -1.49! C(o=-1.5!,f=-12!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 SER OG : rot 160:sc= -2.12! USER MOD Single : A 45 ASN : amide:sc= -0.178 X(o=-0.18,f=-0.024) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 170:sc= -4.35! USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= -1.69! C(o=-1.7!,f=-4.7!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N SER A 5 3.378 7.119 -10.402 1.00 0.00 N ATOM 30 CA SER A 5 2.734 6.063 -11.234 1.00 0.00 C ATOM 31 C SER A 5 2.499 4.811 -10.384 1.00 0.00 C ATOM 32 O SER A 5 3.415 4.066 -10.094 1.00 0.00 O ATOM 33 CB SER A 5 3.647 5.718 -12.412 1.00 0.00 C ATOM 34 OG SER A 5 4.967 5.496 -11.932 1.00 0.00 O ATOM 0 HA SER A 5 1.778 6.429 -11.609 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.279 4.829 -12.924 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.644 6.529 -13.140 1.00 0.00 H new ATOM 0 HG SER A 5 4.930 4.971 -11.105 1.00 0.00 H new ATOM 40 N VAL A 6 1.280 4.576 -9.983 1.00 0.00 N ATOM 41 CA VAL A 6 0.985 3.374 -9.153 1.00 0.00 C ATOM 42 C VAL A 6 -0.210 2.628 -9.751 1.00 0.00 C ATOM 43 O VAL A 6 -0.928 3.153 -10.577 1.00 0.00 O ATOM 44 CB VAL A 6 0.657 3.812 -7.724 1.00 0.00 C ATOM 45 CG1 VAL A 6 -0.686 4.547 -7.709 1.00 0.00 C ATOM 46 CG2 VAL A 6 0.573 2.580 -6.820 1.00 0.00 C ATOM 0 H VAL A 6 0.475 5.165 -10.194 1.00 0.00 H new ATOM 0 HA VAL A 6 1.853 2.715 -9.138 1.00 0.00 H new ATOM 0 HB VAL A 6 1.439 4.478 -7.361 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.919 4.859 -6.691 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.628 5.425 -8.353 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -1.469 3.882 -8.073 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.339 2.891 -5.802 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.209 1.914 -7.184 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.529 2.056 -6.829 1.00 0.00 H new ATOM 56 N ASP A 7 -0.428 1.405 -9.348 1.00 0.00 N ATOM 57 CA ASP A 7 -1.574 0.635 -9.906 1.00 0.00 C ATOM 58 C ASP A 7 -2.673 0.491 -8.852 1.00 0.00 C ATOM 59 O ASP A 7 -2.958 -0.592 -8.381 1.00 0.00 O ATOM 60 CB ASP A 7 -1.096 -0.752 -10.340 1.00 0.00 C ATOM 61 CG ASP A 7 0.195 -0.618 -11.149 1.00 0.00 C ATOM 62 OD1 ASP A 7 0.507 0.492 -11.550 1.00 0.00 O ATOM 63 OD2 ASP A 7 0.850 -1.627 -11.357 1.00 0.00 O ATOM 0 H ASP A 7 0.136 0.908 -8.659 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.975 1.169 -10.767 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.926 -1.380 -9.465 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.864 -1.242 -10.939 1.00 0.00 H new ATOM 68 N CYS A 8 -3.305 1.572 -8.490 1.00 0.00 N ATOM 69 CA CYS A 8 -4.398 1.497 -7.481 1.00 0.00 C ATOM 70 C CYS A 8 -5.575 2.350 -7.957 1.00 0.00 C ATOM 71 O CYS A 8 -6.462 2.685 -7.195 1.00 0.00 O ATOM 72 CB CYS A 8 -3.901 2.017 -6.129 1.00 0.00 C ATOM 73 SG CYS A 8 -2.300 1.266 -5.739 1.00 0.00 S ATOM 0 H CYS A 8 -3.111 2.506 -8.850 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.714 0.460 -7.365 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.807 3.103 -6.158 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.625 1.780 -5.349 1.00 0.00 H new ATOM 78 N SER A 9 -5.579 2.693 -9.217 1.00 0.00 N ATOM 79 CA SER A 9 -6.679 3.523 -9.784 1.00 0.00 C ATOM 80 C SER A 9 -8.023 2.966 -9.328 1.00 0.00 C ATOM 81 O SER A 9 -8.619 2.131 -9.978 1.00 0.00 O ATOM 82 CB SER A 9 -6.607 3.492 -11.311 1.00 0.00 C ATOM 83 OG SER A 9 -6.417 4.814 -11.798 1.00 0.00 O ATOM 0 H SER A 9 -4.856 2.429 -9.886 1.00 0.00 H new ATOM 0 HA SER A 9 -6.574 4.551 -9.436 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.787 2.851 -11.635 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.524 3.069 -11.722 1.00 0.00 H new ATOM 0 HG SER A 9 -6.369 4.798 -12.777 1.00 0.00 H new ATOM 89 N GLU A 10 -8.495 3.419 -8.208 1.00 0.00 N ATOM 90 CA GLU A 10 -9.794 2.918 -7.691 1.00 0.00 C ATOM 91 C GLU A 10 -9.665 1.429 -7.372 1.00 0.00 C ATOM 92 O GLU A 10 -10.234 0.589 -8.039 1.00 0.00 O ATOM 93 CB GLU A 10 -10.882 3.120 -8.748 1.00 0.00 C ATOM 94 CG GLU A 10 -12.060 3.877 -8.130 1.00 0.00 C ATOM 95 CD GLU A 10 -13.347 3.509 -8.871 1.00 0.00 C ATOM 96 OE1 GLU A 10 -13.518 2.341 -9.179 1.00 0.00 O ATOM 97 OE2 GLU A 10 -14.141 4.402 -9.120 1.00 0.00 O ATOM 0 H GLU A 10 -8.036 4.118 -7.624 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.064 3.467 -6.789 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -10.482 3.677 -9.595 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.216 2.155 -9.130 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.152 3.628 -7.073 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.888 4.952 -8.190 1.00 0.00 H new ATOM 104 N TYR A 11 -8.918 1.093 -6.353 1.00 0.00 N ATOM 105 CA TYR A 11 -8.756 -0.346 -5.997 1.00 0.00 C ATOM 106 C TYR A 11 -9.187 -0.592 -4.543 1.00 0.00 C ATOM 107 O TYR A 11 -8.387 -1.015 -3.732 1.00 0.00 O ATOM 108 CB TYR A 11 -7.287 -0.742 -6.158 1.00 0.00 C ATOM 109 CG TYR A 11 -7.187 -1.969 -7.031 1.00 0.00 C ATOM 110 CD1 TYR A 11 -7.544 -1.896 -8.383 1.00 0.00 C ATOM 111 CD2 TYR A 11 -6.738 -3.180 -6.491 1.00 0.00 C ATOM 112 CE1 TYR A 11 -7.451 -3.033 -9.194 1.00 0.00 C ATOM 113 CE2 TYR A 11 -6.645 -4.317 -7.302 1.00 0.00 C ATOM 114 CZ TYR A 11 -7.003 -4.245 -8.653 1.00 0.00 C ATOM 115 OH TYR A 11 -6.913 -5.366 -9.453 1.00 0.00 O ATOM 0 H TYR A 11 -8.416 1.749 -5.755 1.00 0.00 H new ATOM 0 HA TYR A 11 -9.382 -0.945 -6.658 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -6.725 0.080 -6.602 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.844 -0.940 -5.182 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -7.891 -0.962 -8.800 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.463 -3.237 -5.448 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.725 -2.976 -10.237 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.297 -5.250 -6.885 1.00 0.00 H new ATOM 0 HH TYR A 11 -6.584 -6.121 -8.922 1.00 0.00 H new ATOM 125 N PRO A 12 -10.441 -0.338 -4.260 1.00 0.00 N ATOM 126 CA PRO A 12 -11.004 -0.544 -2.913 1.00 0.00 C ATOM 127 C PRO A 12 -11.274 -2.033 -2.677 1.00 0.00 C ATOM 128 O PRO A 12 -12.326 -2.540 -3.007 1.00 0.00 O ATOM 129 CB PRO A 12 -12.317 0.242 -2.947 1.00 0.00 C ATOM 130 CG PRO A 12 -12.708 0.366 -4.438 1.00 0.00 C ATOM 131 CD PRO A 12 -11.410 0.181 -5.245 1.00 0.00 C ATOM 0 HA PRO A 12 -10.338 -0.218 -2.114 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -13.094 -0.274 -2.383 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.194 1.226 -2.494 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.445 -0.389 -4.710 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -13.157 1.338 -4.642 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -11.551 -0.517 -6.071 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.072 1.123 -5.677 1.00 0.00 H new ATOM 139 N LYS A 13 -10.333 -2.738 -2.111 1.00 0.00 N ATOM 140 CA LYS A 13 -10.544 -4.192 -1.862 1.00 0.00 C ATOM 141 C LYS A 13 -9.432 -4.722 -0.954 1.00 0.00 C ATOM 142 O LYS A 13 -8.355 -5.058 -1.405 1.00 0.00 O ATOM 143 CB LYS A 13 -10.517 -4.946 -3.193 1.00 0.00 C ATOM 144 CG LYS A 13 -9.517 -4.276 -4.139 1.00 0.00 C ATOM 145 CD LYS A 13 -9.517 -5.006 -5.483 1.00 0.00 C ATOM 146 CE LYS A 13 -8.748 -6.322 -5.350 1.00 0.00 C ATOM 147 NZ LYS A 13 -8.587 -6.946 -6.693 1.00 0.00 N ATOM 0 H LYS A 13 -9.430 -2.371 -1.811 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.509 -4.341 -1.378 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.237 -5.986 -3.028 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -11.511 -4.950 -3.641 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.782 -3.228 -4.282 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.518 -4.296 -3.703 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.541 -5.202 -5.802 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.058 -4.380 -6.249 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.771 -6.140 -4.903 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.281 -7.001 -4.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.171 -7.893 -6.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.517 -7.025 -7.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.961 -6.356 -7.277 1.00 0.00 H new ATOM 161 N CYS A 14 -9.685 -4.800 0.323 1.00 0.00 N ATOM 162 CA CYS A 14 -8.643 -5.307 1.260 1.00 0.00 C ATOM 163 C CYS A 14 -8.761 -6.828 1.387 1.00 0.00 C ATOM 164 O CYS A 14 -8.402 -7.406 2.392 1.00 0.00 O ATOM 165 CB CYS A 14 -8.840 -4.665 2.635 1.00 0.00 C ATOM 166 SG CYS A 14 -7.668 -3.300 2.837 1.00 0.00 S ATOM 0 H CYS A 14 -10.568 -4.535 0.759 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.656 -5.052 0.875 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -9.862 -4.299 2.734 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.690 -5.407 3.419 1.00 0.00 H new ATOM 171 N ALA A 15 -9.258 -7.481 0.372 1.00 0.00 N ATOM 172 CA ALA A 15 -9.393 -8.964 0.436 1.00 0.00 C ATOM 173 C ALA A 15 -8.466 -9.598 -0.604 1.00 0.00 C ATOM 174 O ALA A 15 -8.859 -9.858 -1.724 1.00 0.00 O ATOM 175 CB ALA A 15 -10.842 -9.358 0.142 1.00 0.00 C ATOM 0 H ALA A 15 -9.576 -7.053 -0.497 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.120 -9.316 1.431 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -10.941 -10.443 0.189 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -11.500 -8.901 0.881 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -11.119 -9.011 -0.854 1.00 0.00 H new ATOM 181 N CYS A 16 -7.236 -9.842 -0.243 1.00 0.00 N ATOM 182 CA CYS A 16 -6.283 -10.451 -1.213 1.00 0.00 C ATOM 183 C CYS A 16 -5.766 -11.782 -0.671 1.00 0.00 C ATOM 184 O CYS A 16 -6.132 -12.218 0.403 1.00 0.00 O ATOM 185 CB CYS A 16 -5.105 -9.501 -1.435 1.00 0.00 C ATOM 186 SG CYS A 16 -5.443 -8.452 -2.871 1.00 0.00 S ATOM 0 H CYS A 16 -6.850 -9.646 0.681 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.798 -10.625 -2.158 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.948 -8.885 -0.549 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.189 -10.070 -1.594 1.00 0.00 H new ATOM 191 N THR A 17 -4.921 -12.431 -1.419 1.00 0.00 N ATOM 192 CA THR A 17 -4.372 -13.741 -0.972 1.00 0.00 C ATOM 193 C THR A 17 -3.238 -13.512 0.040 1.00 0.00 C ATOM 194 O THR A 17 -3.472 -13.068 1.146 1.00 0.00 O ATOM 195 CB THR A 17 -3.847 -14.500 -2.193 1.00 0.00 C ATOM 196 OG1 THR A 17 -4.867 -14.566 -3.180 1.00 0.00 O ATOM 197 CG2 THR A 17 -3.438 -15.914 -1.782 1.00 0.00 C ATOM 0 H THR A 17 -4.584 -12.109 -2.326 1.00 0.00 H new ATOM 0 HA THR A 17 -5.154 -14.326 -0.489 1.00 0.00 H new ATOM 0 HB THR A 17 -2.980 -13.980 -2.600 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.533 -15.050 -3.964 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.065 -16.452 -2.653 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.655 -15.861 -1.025 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.302 -16.439 -1.374 1.00 0.00 H new ATOM 205 N MET A 18 -2.011 -13.809 -0.316 1.00 0.00 N ATOM 206 CA MET A 18 -0.888 -13.602 0.641 1.00 0.00 C ATOM 207 C MET A 18 0.352 -13.134 -0.125 1.00 0.00 C ATOM 208 O MET A 18 1.454 -13.582 0.124 1.00 0.00 O ATOM 209 CB MET A 18 -0.583 -14.918 1.359 1.00 0.00 C ATOM 210 CG MET A 18 -1.897 -15.602 1.738 1.00 0.00 C ATOM 211 SD MET A 18 -1.561 -16.976 2.866 1.00 0.00 S ATOM 212 CE MET A 18 -3.260 -17.589 2.985 1.00 0.00 C ATOM 0 H MET A 18 -1.743 -14.184 -1.226 1.00 0.00 H new ATOM 0 HA MET A 18 -1.167 -12.846 1.375 1.00 0.00 H new ATOM 0 HB2 MET A 18 0.007 -15.569 0.714 1.00 0.00 H new ATOM 0 HB3 MET A 18 0.013 -14.729 2.252 1.00 0.00 H new ATOM 0 HG2 MET A 18 -2.569 -14.886 2.211 1.00 0.00 H new ATOM 0 HG3 MET A 18 -2.400 -15.968 0.843 1.00 0.00 H new ATOM 0 HE1 MET A 18 -3.289 -18.455 3.646 1.00 0.00 H new ATOM 0 HE2 MET A 18 -3.902 -16.805 3.386 1.00 0.00 H new ATOM 0 HE3 MET A 18 -3.613 -17.876 1.995 1.00 0.00 H new ATOM 222 N GLU A 19 0.178 -12.234 -1.053 1.00 0.00 N ATOM 223 CA GLU A 19 1.342 -11.731 -1.835 1.00 0.00 C ATOM 224 C GLU A 19 2.300 -10.996 -0.895 1.00 0.00 C ATOM 225 O GLU A 19 1.887 -10.400 0.079 1.00 0.00 O ATOM 226 CB GLU A 19 0.847 -10.768 -2.916 1.00 0.00 C ATOM 227 CG GLU A 19 1.627 -11.004 -4.210 1.00 0.00 C ATOM 228 CD GLU A 19 0.651 -11.087 -5.384 1.00 0.00 C ATOM 229 OE1 GLU A 19 -0.477 -11.495 -5.162 1.00 0.00 O ATOM 230 OE2 GLU A 19 1.049 -10.740 -6.484 1.00 0.00 O ATOM 0 H GLU A 19 -0.722 -11.825 -1.304 1.00 0.00 H new ATOM 0 HA GLU A 19 1.861 -12.567 -2.304 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.219 -10.917 -3.090 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.975 -9.737 -2.585 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.339 -10.194 -4.371 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.204 -11.926 -4.137 1.00 0.00 H new ATOM 237 N TYR A 20 3.577 -11.035 -1.174 1.00 0.00 N ATOM 238 CA TYR A 20 4.547 -10.335 -0.284 1.00 0.00 C ATOM 239 C TYR A 20 5.426 -9.386 -1.102 1.00 0.00 C ATOM 240 O TYR A 20 6.207 -9.798 -1.936 1.00 0.00 O ATOM 241 CB TYR A 20 5.433 -11.357 0.423 1.00 0.00 C ATOM 242 CG TYR A 20 5.870 -10.800 1.757 1.00 0.00 C ATOM 243 CD1 TYR A 20 4.914 -10.363 2.683 1.00 0.00 C ATOM 244 CD2 TYR A 20 7.233 -10.719 2.067 1.00 0.00 C ATOM 245 CE1 TYR A 20 5.322 -9.846 3.918 1.00 0.00 C ATOM 246 CE2 TYR A 20 7.641 -10.201 3.302 1.00 0.00 C ATOM 247 CZ TYR A 20 6.685 -9.765 4.227 1.00 0.00 C ATOM 248 OH TYR A 20 7.088 -9.255 5.445 1.00 0.00 O ATOM 0 H TYR A 20 3.987 -11.518 -1.974 1.00 0.00 H new ATOM 0 HA TYR A 20 3.989 -9.761 0.455 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.888 -12.290 0.566 1.00 0.00 H new ATOM 0 HB3 TYR A 20 6.304 -11.587 -0.191 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.863 -10.425 2.444 1.00 0.00 H new ATOM 0 HD2 TYR A 20 7.970 -11.056 1.353 1.00 0.00 H new ATOM 0 HE1 TYR A 20 4.585 -9.510 4.633 1.00 0.00 H new ATOM 0 HE2 TYR A 20 8.692 -10.138 3.541 1.00 0.00 H new ATOM 0 HH TYR A 20 8.066 -9.271 5.499 1.00 0.00 H new ATOM 258 N ARG A 21 5.306 -8.115 -0.848 1.00 0.00 N ATOM 259 CA ARG A 21 6.124 -7.106 -1.574 1.00 0.00 C ATOM 260 C ARG A 21 6.455 -5.974 -0.596 1.00 0.00 C ATOM 261 O ARG A 21 5.674 -5.059 -0.427 1.00 0.00 O ATOM 262 CB ARG A 21 5.331 -6.539 -2.757 1.00 0.00 C ATOM 263 CG ARG A 21 4.495 -7.645 -3.407 1.00 0.00 C ATOM 264 CD ARG A 21 5.385 -8.484 -4.324 1.00 0.00 C ATOM 265 NE ARG A 21 5.107 -9.930 -4.096 1.00 0.00 N ATOM 266 CZ ARG A 21 5.587 -10.825 -4.916 1.00 0.00 C ATOM 267 NH1 ARG A 21 6.769 -10.661 -5.444 1.00 0.00 N ATOM 268 NH2 ARG A 21 4.885 -11.887 -5.208 1.00 0.00 N ATOM 0 H ARG A 21 4.665 -7.726 -0.156 1.00 0.00 H new ATOM 0 HA ARG A 21 7.036 -7.567 -1.954 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.681 -5.733 -2.416 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.014 -6.109 -3.490 1.00 0.00 H new ATOM 0 HG2 ARG A 21 4.048 -8.276 -2.639 1.00 0.00 H new ATOM 0 HG3 ARG A 21 3.675 -7.208 -3.978 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.197 -8.226 -5.366 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.435 -8.269 -4.126 1.00 0.00 H new ATOM 0 HE ARG A 21 4.541 -10.221 -3.299 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.319 -9.833 -5.216 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.143 -11.361 -6.085 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.961 -12.017 -4.795 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.260 -12.586 -5.849 1.00 0.00 H new ATOM 282 N PRO A 22 7.594 -6.084 0.037 1.00 0.00 N ATOM 283 CA PRO A 22 8.045 -5.093 1.030 1.00 0.00 C ATOM 284 C PRO A 22 8.515 -3.804 0.355 1.00 0.00 C ATOM 285 O PRO A 22 9.596 -3.730 -0.196 1.00 0.00 O ATOM 286 CB PRO A 22 9.196 -5.800 1.747 1.00 0.00 C ATOM 287 CG PRO A 22 9.702 -6.897 0.783 1.00 0.00 C ATOM 288 CD PRO A 22 8.542 -7.195 -0.185 1.00 0.00 C ATOM 0 HA PRO A 22 7.251 -4.786 1.711 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.993 -5.097 1.988 1.00 0.00 H new ATOM 0 HB3 PRO A 22 8.859 -6.235 2.688 1.00 0.00 H new ATOM 0 HG2 PRO A 22 10.584 -6.559 0.239 1.00 0.00 H new ATOM 0 HG3 PRO A 22 9.990 -7.794 1.332 1.00 0.00 H new ATOM 0 HD2 PRO A 22 8.884 -7.227 -1.219 1.00 0.00 H new ATOM 0 HD3 PRO A 22 8.082 -8.160 0.028 1.00 0.00 H new ATOM 296 N LEU A 23 7.702 -2.785 0.408 1.00 0.00 N ATOM 297 CA LEU A 23 8.078 -1.476 -0.219 1.00 0.00 C ATOM 298 C LEU A 23 8.131 -0.392 0.856 1.00 0.00 C ATOM 299 O LEU A 23 7.780 -0.613 1.990 1.00 0.00 O ATOM 300 CB LEU A 23 7.020 -1.069 -1.251 1.00 0.00 C ATOM 301 CG LEU A 23 6.689 -2.260 -2.154 1.00 0.00 C ATOM 302 CD1 LEU A 23 5.807 -1.794 -3.313 1.00 0.00 C ATOM 303 CD2 LEU A 23 7.984 -2.858 -2.705 1.00 0.00 C ATOM 0 H LEU A 23 6.788 -2.798 0.860 1.00 0.00 H new ATOM 0 HA LEU A 23 9.050 -1.585 -0.700 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.119 -0.724 -0.744 1.00 0.00 H new ATOM 0 HB3 LEU A 23 7.386 -0.237 -1.852 1.00 0.00 H new ATOM 0 HG LEU A 23 6.157 -3.016 -1.576 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.572 -2.643 -3.955 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.883 -1.370 -2.920 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.336 -1.037 -3.891 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.748 -3.706 -3.348 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.517 -2.102 -3.282 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.611 -3.193 -1.878 1.00 0.00 H new ATOM 315 N CYS A 24 8.543 0.791 0.504 1.00 0.00 N ATOM 316 CA CYS A 24 8.572 1.887 1.512 1.00 0.00 C ATOM 317 C CYS A 24 7.441 2.862 1.176 1.00 0.00 C ATOM 318 O CYS A 24 7.565 3.677 0.290 1.00 0.00 O ATOM 319 CB CYS A 24 9.922 2.602 1.463 1.00 0.00 C ATOM 320 SG CYS A 24 11.056 1.807 2.622 1.00 0.00 S ATOM 0 H CYS A 24 8.859 1.047 -0.431 1.00 0.00 H new ATOM 0 HA CYS A 24 8.437 1.488 2.517 1.00 0.00 H new ATOM 0 HB2 CYS A 24 10.330 2.565 0.453 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.799 3.654 1.719 1.00 0.00 H new ATOM 325 N GLY A 25 6.327 2.756 1.856 1.00 0.00 N ATOM 326 CA GLY A 25 5.166 3.648 1.555 1.00 0.00 C ATOM 327 C GLY A 25 5.381 5.040 2.137 1.00 0.00 C ATOM 328 O GLY A 25 5.832 5.195 3.257 1.00 0.00 O ATOM 0 H GLY A 25 6.171 2.087 2.610 1.00 0.00 H new ATOM 0 HA2 GLY A 25 5.027 3.719 0.476 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.254 3.215 1.966 1.00 0.00 H new ATOM 332 N SER A 26 5.035 6.058 1.388 1.00 0.00 N ATOM 333 CA SER A 26 5.203 7.450 1.897 1.00 0.00 C ATOM 334 C SER A 26 4.339 7.650 3.147 1.00 0.00 C ATOM 335 O SER A 26 4.441 8.649 3.828 1.00 0.00 O ATOM 336 CB SER A 26 4.773 8.443 0.818 1.00 0.00 C ATOM 337 OG SER A 26 5.897 9.214 0.415 1.00 0.00 O ATOM 0 H SER A 26 4.645 5.983 0.449 1.00 0.00 H new ATOM 0 HA SER A 26 6.250 7.617 2.150 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.357 7.911 -0.037 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.988 9.096 1.200 1.00 0.00 H new ATOM 0 HG SER A 26 6.347 8.770 -0.333 1.00 0.00 H new ATOM 343 N ASP A 27 3.487 6.708 3.450 1.00 0.00 N ATOM 344 CA ASP A 27 2.617 6.846 4.650 1.00 0.00 C ATOM 345 C ASP A 27 3.385 6.419 5.906 1.00 0.00 C ATOM 346 O ASP A 27 2.809 6.232 6.959 1.00 0.00 O ATOM 347 CB ASP A 27 1.373 5.968 4.482 1.00 0.00 C ATOM 348 CG ASP A 27 1.780 4.497 4.370 1.00 0.00 C ATOM 349 OD1 ASP A 27 2.459 4.158 3.415 1.00 0.00 O ATOM 350 OD2 ASP A 27 1.394 3.732 5.237 1.00 0.00 O ATOM 0 H ASP A 27 3.357 5.848 2.917 1.00 0.00 H new ATOM 0 HA ASP A 27 2.315 7.888 4.756 1.00 0.00 H new ATOM 0 HB2 ASP A 27 0.704 6.105 5.332 1.00 0.00 H new ATOM 0 HB3 ASP A 27 0.822 6.270 3.591 1.00 0.00 H new ATOM 355 N ASN A 28 4.680 6.271 5.808 1.00 0.00 N ATOM 356 CA ASN A 28 5.473 5.867 7.003 1.00 0.00 C ATOM 357 C ASN A 28 5.264 4.377 7.283 1.00 0.00 C ATOM 358 O ASN A 28 5.339 3.936 8.412 1.00 0.00 O ATOM 359 CB ASN A 28 5.009 6.678 8.217 1.00 0.00 C ATOM 360 CG ASN A 28 6.151 6.789 9.232 1.00 0.00 C ATOM 361 OD1 ASN A 28 7.170 7.389 8.953 1.00 0.00 O ATOM 362 ND2 ASN A 28 6.021 6.236 10.408 1.00 0.00 N ATOM 0 H ASN A 28 5.220 6.412 4.954 1.00 0.00 H new ATOM 0 HA ASN A 28 6.530 6.055 6.814 1.00 0.00 H new ATOM 0 HB2 ASN A 28 4.692 7.672 7.902 1.00 0.00 H new ATOM 0 HB3 ASN A 28 4.145 6.199 8.678 1.00 0.00 H new ATOM 0 HD21 ASN A 28 6.775 6.308 11.092 1.00 0.00 H new ATOM 0 HD22 ASN A 28 5.166 5.732 10.643 1.00 0.00 H new ATOM 369 N LYS A 29 5.004 3.593 6.271 1.00 0.00 N ATOM 370 CA LYS A 29 4.796 2.136 6.508 1.00 0.00 C ATOM 371 C LYS A 29 5.219 1.365 5.264 1.00 0.00 C ATOM 372 O LYS A 29 5.032 1.822 4.158 1.00 0.00 O ATOM 373 CB LYS A 29 3.322 1.869 6.808 1.00 0.00 C ATOM 374 CG LYS A 29 3.112 1.800 8.322 1.00 0.00 C ATOM 375 CD LYS A 29 3.747 0.519 8.862 1.00 0.00 C ATOM 376 CE LYS A 29 3.885 0.618 10.380 1.00 0.00 C ATOM 377 NZ LYS A 29 4.807 -0.447 10.865 1.00 0.00 N ATOM 0 H LYS A 29 4.927 3.895 5.300 1.00 0.00 H new ATOM 0 HA LYS A 29 5.394 1.812 7.359 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.704 2.659 6.380 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.009 0.933 6.344 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.558 2.671 8.803 1.00 0.00 H new ATOM 0 HG3 LYS A 29 2.047 1.818 8.554 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.134 -0.343 8.598 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.725 0.366 8.407 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.268 1.600 10.658 1.00 0.00 H new ATOM 0 HE3 LYS A 29 2.908 0.511 10.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 4.901 -0.380 11.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 4.423 -1.380 10.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 5.741 -0.325 10.424 1.00 0.00 H new ATOM 391 N THR A 30 5.788 0.204 5.429 1.00 0.00 N ATOM 392 CA THR A 30 6.227 -0.578 4.239 1.00 0.00 C ATOM 393 C THR A 30 5.018 -1.284 3.611 1.00 0.00 C ATOM 394 O THR A 30 3.961 -1.377 4.204 1.00 0.00 O ATOM 395 CB THR A 30 7.294 -1.606 4.668 1.00 0.00 C ATOM 396 OG1 THR A 30 8.579 -0.995 4.629 1.00 0.00 O ATOM 397 CG2 THR A 30 7.283 -2.824 3.731 1.00 0.00 C ATOM 0 H THR A 30 5.968 -0.236 6.331 1.00 0.00 H new ATOM 0 HA THR A 30 6.662 0.091 3.497 1.00 0.00 H new ATOM 0 HB THR A 30 7.068 -1.941 5.680 1.00 0.00 H new ATOM 0 HG1 THR A 30 8.747 -0.643 3.730 1.00 0.00 H new ATOM 0 HG21 THR A 30 8.043 -3.537 4.052 1.00 0.00 H new ATOM 0 HG22 THR A 30 6.303 -3.300 3.764 1.00 0.00 H new ATOM 0 HG23 THR A 30 7.495 -2.501 2.712 1.00 0.00 H new ATOM 405 N TYR A 31 5.174 -1.780 2.412 1.00 0.00 N ATOM 406 CA TYR A 31 4.050 -2.479 1.734 1.00 0.00 C ATOM 407 C TYR A 31 4.069 -3.954 2.093 1.00 0.00 C ATOM 408 O TYR A 31 5.019 -4.649 1.773 1.00 0.00 O ATOM 409 CB TYR A 31 4.243 -2.457 0.217 1.00 0.00 C ATOM 410 CG TYR A 31 3.923 -1.126 -0.404 1.00 0.00 C ATOM 411 CD1 TYR A 31 4.145 0.062 0.290 1.00 0.00 C ATOM 412 CD2 TYR A 31 3.449 -1.093 -1.721 1.00 0.00 C ATOM 413 CE1 TYR A 31 3.891 1.286 -0.338 1.00 0.00 C ATOM 414 CE2 TYR A 31 3.188 0.127 -2.342 1.00 0.00 C ATOM 415 CZ TYR A 31 3.415 1.318 -1.652 1.00 0.00 C ATOM 416 OH TYR A 31 3.173 2.527 -2.268 1.00 0.00 O ATOM 0 H TYR A 31 6.038 -1.729 1.872 1.00 0.00 H new ATOM 0 HA TYR A 31 3.132 -1.979 2.042 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.275 -2.719 -0.015 1.00 0.00 H new ATOM 0 HB3 TYR A 31 3.611 -3.222 -0.234 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.511 0.038 1.306 1.00 0.00 H new ATOM 0 HD2 TYR A 31 3.285 -2.016 -2.257 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.063 2.210 0.194 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.811 0.150 -3.354 1.00 0.00 H new ATOM 0 HH TYR A 31 2.221 2.748 -2.192 1.00 0.00 H new ATOM 426 N GLY A 32 3.009 -4.463 2.657 1.00 0.00 N ATOM 427 CA GLY A 32 2.961 -5.928 2.911 1.00 0.00 C ATOM 428 C GLY A 32 2.795 -6.554 1.527 1.00 0.00 C ATOM 429 O GLY A 32 3.207 -7.664 1.260 1.00 0.00 O ATOM 0 H GLY A 32 2.186 -3.936 2.949 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.873 -6.276 3.397 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.130 -6.190 3.567 1.00 0.00 H new ATOM 433 N ASN A 33 2.212 -5.783 0.640 1.00 0.00 N ATOM 434 CA ASN A 33 2.007 -6.192 -0.772 1.00 0.00 C ATOM 435 C ASN A 33 1.221 -5.057 -1.448 1.00 0.00 C ATOM 436 O ASN A 33 0.494 -4.337 -0.804 1.00 0.00 O ATOM 437 CB ASN A 33 1.261 -7.537 -0.871 1.00 0.00 C ATOM 438 CG ASN A 33 -0.063 -7.497 -0.105 1.00 0.00 C ATOM 439 OD1 ASN A 33 -0.925 -6.704 -0.405 1.00 0.00 O ATOM 440 ND2 ASN A 33 -0.271 -8.350 0.862 1.00 0.00 N ATOM 0 H ASN A 33 1.859 -4.851 0.854 1.00 0.00 H new ATOM 0 HA ASN A 33 2.963 -6.350 -1.271 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.071 -7.773 -1.918 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.890 -8.334 -0.473 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -1.160 -8.346 1.363 1.00 0.00 H new ATOM 0 HD22 ASN A 33 0.455 -9.020 1.116 1.00 0.00 H new ATOM 447 N LYS A 34 1.406 -4.847 -2.719 1.00 0.00 N ATOM 448 CA LYS A 34 0.707 -3.728 -3.415 1.00 0.00 C ATOM 449 C LYS A 34 -0.805 -3.808 -3.199 1.00 0.00 C ATOM 450 O LYS A 34 -1.515 -2.856 -3.437 1.00 0.00 O ATOM 451 CB LYS A 34 1.010 -3.795 -4.912 1.00 0.00 C ATOM 452 CG LYS A 34 0.685 -2.448 -5.561 1.00 0.00 C ATOM 453 CD LYS A 34 1.590 -2.237 -6.775 1.00 0.00 C ATOM 454 CE LYS A 34 2.517 -1.047 -6.520 1.00 0.00 C ATOM 455 NZ LYS A 34 3.926 -1.443 -6.802 1.00 0.00 N ATOM 0 H LYS A 34 2.017 -5.407 -3.313 1.00 0.00 H new ATOM 0 HA LYS A 34 1.065 -2.785 -3.001 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.060 -4.043 -5.070 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.422 -4.586 -5.378 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.361 -2.421 -5.865 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.829 -1.641 -4.842 1.00 0.00 H new ATOM 0 HD2 LYS A 34 2.178 -3.135 -6.964 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.987 -2.057 -7.665 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.231 -0.207 -7.153 1.00 0.00 H new ATOM 0 HE3 LYS A 34 2.422 -0.714 -5.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 4.555 -0.634 -6.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 4.196 -2.231 -6.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 4.011 -1.741 -7.795 1.00 0.00 H new ATOM 469 N CYS A 35 -1.312 -4.921 -2.752 1.00 0.00 N ATOM 470 CA CYS A 35 -2.785 -5.014 -2.526 1.00 0.00 C ATOM 471 C CYS A 35 -3.121 -4.295 -1.218 1.00 0.00 C ATOM 472 O CYS A 35 -4.182 -3.725 -1.054 1.00 0.00 O ATOM 473 CB CYS A 35 -3.197 -6.481 -2.428 1.00 0.00 C ATOM 474 SG CYS A 35 -4.992 -6.590 -2.236 1.00 0.00 S ATOM 0 H CYS A 35 -0.780 -5.763 -2.534 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.321 -4.552 -3.355 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.883 -7.019 -3.322 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.700 -6.954 -1.581 1.00 0.00 H new ATOM 479 N ASN A 36 -2.201 -4.310 -0.298 1.00 0.00 N ATOM 480 CA ASN A 36 -2.398 -3.630 1.001 1.00 0.00 C ATOM 481 C ASN A 36 -2.109 -2.147 0.807 1.00 0.00 C ATOM 482 O ASN A 36 -2.544 -1.307 1.568 1.00 0.00 O ATOM 483 CB ASN A 36 -1.400 -4.203 2.007 1.00 0.00 C ATOM 484 CG ASN A 36 -2.138 -4.706 3.248 1.00 0.00 C ATOM 485 OD1 ASN A 36 -2.560 -3.923 4.077 1.00 0.00 O ATOM 486 ND2 ASN A 36 -2.311 -5.989 3.414 1.00 0.00 N ATOM 0 H ASN A 36 -1.300 -4.778 -0.399 1.00 0.00 H new ATOM 0 HA ASN A 36 -3.416 -3.775 1.363 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -0.840 -5.019 1.551 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -0.676 -3.438 2.289 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -2.800 -6.335 4.239 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -1.957 -6.646 2.718 1.00 0.00 H new ATOM 493 N PHE A 37 -1.367 -1.825 -0.218 1.00 0.00 N ATOM 494 CA PHE A 37 -1.034 -0.404 -0.480 1.00 0.00 C ATOM 495 C PHE A 37 -2.202 0.262 -1.207 1.00 0.00 C ATOM 496 O PHE A 37 -2.687 1.300 -0.804 1.00 0.00 O ATOM 497 CB PHE A 37 0.218 -0.316 -1.357 1.00 0.00 C ATOM 498 CG PHE A 37 0.523 1.150 -1.582 1.00 0.00 C ATOM 499 CD1 PHE A 37 0.997 1.950 -0.528 1.00 0.00 C ATOM 500 CD2 PHE A 37 0.304 1.717 -2.844 1.00 0.00 C ATOM 501 CE1 PHE A 37 1.254 3.312 -0.743 1.00 0.00 C ATOM 502 CE2 PHE A 37 0.553 3.078 -3.055 1.00 0.00 C ATOM 503 CZ PHE A 37 1.029 3.874 -2.006 1.00 0.00 C ATOM 0 H PHE A 37 -0.978 -2.491 -0.885 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.848 0.102 0.468 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.059 -0.811 -0.872 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.055 -0.823 -2.308 1.00 0.00 H new ATOM 0 HD1 PHE A 37 1.163 1.516 0.447 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -0.058 1.103 -3.656 1.00 0.00 H new ATOM 0 HE1 PHE A 37 1.625 3.926 0.064 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.378 3.514 -4.027 1.00 0.00 H new ATOM 0 HZ PHE A 37 1.223 4.924 -2.171 1.00 0.00 H new ATOM 513 N CYS A 38 -2.660 -0.331 -2.272 1.00 0.00 N ATOM 514 CA CYS A 38 -3.799 0.265 -3.022 1.00 0.00 C ATOM 515 C CYS A 38 -5.000 0.342 -2.087 1.00 0.00 C ATOM 516 O CYS A 38 -5.855 1.196 -2.220 1.00 0.00 O ATOM 517 CB CYS A 38 -4.141 -0.615 -4.227 1.00 0.00 C ATOM 518 SG CYS A 38 -2.729 -0.673 -5.360 1.00 0.00 S ATOM 0 H CYS A 38 -2.295 -1.203 -2.656 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.534 1.261 -3.378 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.394 -1.622 -3.894 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.017 -0.220 -4.742 1.00 0.00 H new ATOM 523 N CYS A 39 -5.059 -0.540 -1.129 1.00 0.00 N ATOM 524 CA CYS A 39 -6.195 -0.517 -0.165 1.00 0.00 C ATOM 525 C CYS A 39 -6.011 0.674 0.772 1.00 0.00 C ATOM 526 O CYS A 39 -6.934 1.416 1.050 1.00 0.00 O ATOM 527 CB CYS A 39 -6.203 -1.812 0.649 1.00 0.00 C ATOM 528 SG CYS A 39 -7.897 -2.195 1.162 1.00 0.00 S ATOM 0 H CYS A 39 -4.370 -1.276 -0.971 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.139 -0.429 -0.702 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.799 -2.630 0.053 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.562 -1.707 1.524 1.00 0.00 H new ATOM 533 N ALA A 40 -4.815 0.867 1.248 1.00 0.00 N ATOM 534 CA ALA A 40 -4.550 2.014 2.156 1.00 0.00 C ATOM 535 C ALA A 40 -4.623 3.309 1.345 1.00 0.00 C ATOM 536 O ALA A 40 -4.729 4.391 1.887 1.00 0.00 O ATOM 537 CB ALA A 40 -3.155 1.868 2.770 1.00 0.00 C ATOM 0 H ALA A 40 -4.007 0.278 1.047 1.00 0.00 H new ATOM 0 HA ALA A 40 -5.290 2.036 2.956 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.961 2.709 3.436 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -3.102 0.938 3.336 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.408 1.853 1.976 1.00 0.00 H new ATOM 543 N VAL A 41 -4.570 3.203 0.044 1.00 0.00 N ATOM 544 CA VAL A 41 -4.639 4.423 -0.809 1.00 0.00 C ATOM 545 C VAL A 41 -6.086 4.904 -0.890 1.00 0.00 C ATOM 546 O VAL A 41 -6.370 6.078 -0.765 1.00 0.00 O ATOM 547 CB VAL A 41 -4.137 4.092 -2.217 1.00 0.00 C ATOM 548 CG1 VAL A 41 -4.444 5.259 -3.158 1.00 0.00 C ATOM 549 CG2 VAL A 41 -2.627 3.856 -2.179 1.00 0.00 C ATOM 0 H VAL A 41 -4.482 2.323 -0.464 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.016 5.205 -0.374 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.638 3.193 -2.576 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -4.086 5.022 -4.160 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -5.520 5.429 -3.188 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -3.945 6.158 -2.797 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.270 3.620 -3.182 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.127 4.755 -1.818 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.405 3.024 -1.510 1.00 0.00 H new ATOM 559 N VAL A 42 -7.002 4.004 -1.100 1.00 0.00 N ATOM 560 CA VAL A 42 -8.432 4.407 -1.193 1.00 0.00 C ATOM 561 C VAL A 42 -8.904 4.934 0.164 1.00 0.00 C ATOM 562 O VAL A 42 -9.834 5.709 0.248 1.00 0.00 O ATOM 563 CB VAL A 42 -9.277 3.197 -1.597 1.00 0.00 C ATOM 564 CG1 VAL A 42 -10.738 3.624 -1.757 1.00 0.00 C ATOM 565 CG2 VAL A 42 -8.761 2.643 -2.928 1.00 0.00 C ATOM 0 H VAL A 42 -6.823 3.006 -1.211 1.00 0.00 H new ATOM 0 HA VAL A 42 -8.541 5.191 -1.942 1.00 0.00 H new ATOM 0 HB VAL A 42 -9.206 2.429 -0.827 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -11.340 2.762 -2.045 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -11.106 4.024 -0.812 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -10.811 4.391 -2.528 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -9.360 1.781 -3.220 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -8.835 3.413 -3.696 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -7.720 2.341 -2.817 1.00 0.00 H new ATOM 575 N GLU A 43 -8.269 4.522 1.228 1.00 0.00 N ATOM 576 CA GLU A 43 -8.689 5.008 2.574 1.00 0.00 C ATOM 577 C GLU A 43 -7.988 6.333 2.885 1.00 0.00 C ATOM 578 O GLU A 43 -8.476 7.140 3.651 1.00 0.00 O ATOM 579 CB GLU A 43 -8.314 3.973 3.636 1.00 0.00 C ATOM 580 CG GLU A 43 -6.795 3.957 3.817 1.00 0.00 C ATOM 581 CD GLU A 43 -6.434 3.094 5.028 1.00 0.00 C ATOM 582 OE1 GLU A 43 -6.290 1.895 4.854 1.00 0.00 O ATOM 583 OE2 GLU A 43 -6.308 3.648 6.108 1.00 0.00 O ATOM 0 H GLU A 43 -7.482 3.873 1.224 1.00 0.00 H new ATOM 0 HA GLU A 43 -9.769 5.158 2.580 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -8.801 4.213 4.581 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.666 2.986 3.337 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.316 3.563 2.921 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.424 4.972 3.957 1.00 0.00 H new ATOM 590 N SER A 44 -6.847 6.564 2.297 1.00 0.00 N ATOM 591 CA SER A 44 -6.119 7.837 2.559 1.00 0.00 C ATOM 592 C SER A 44 -6.678 8.938 1.652 1.00 0.00 C ATOM 593 O SER A 44 -6.190 10.051 1.636 1.00 0.00 O ATOM 594 CB SER A 44 -4.629 7.638 2.274 1.00 0.00 C ATOM 595 OG SER A 44 -3.932 8.846 2.542 1.00 0.00 O ATOM 0 H SER A 44 -6.387 5.927 1.647 1.00 0.00 H new ATOM 0 HA SER A 44 -6.250 8.128 3.601 1.00 0.00 H new ATOM 0 HB2 SER A 44 -4.234 6.832 2.892 1.00 0.00 H new ATOM 0 HB3 SER A 44 -4.482 7.343 1.235 1.00 0.00 H new ATOM 0 HG SER A 44 -2.981 8.652 2.675 1.00 0.00 H new ATOM 601 N ASN A 45 -7.701 8.637 0.896 1.00 0.00 N ATOM 602 CA ASN A 45 -8.291 9.663 -0.009 1.00 0.00 C ATOM 603 C ASN A 45 -7.386 9.844 -1.229 1.00 0.00 C ATOM 604 O ASN A 45 -7.520 10.789 -1.979 1.00 0.00 O ATOM 605 CB ASN A 45 -8.414 10.994 0.736 1.00 0.00 C ATOM 606 CG ASN A 45 -9.829 11.547 0.561 1.00 0.00 C ATOM 607 OD1 ASN A 45 -10.005 12.674 0.143 1.00 0.00 O ATOM 608 ND2 ASN A 45 -10.853 10.798 0.868 1.00 0.00 N ATOM 0 H ASN A 45 -8.153 7.723 0.867 1.00 0.00 H new ATOM 0 HA ASN A 45 -9.279 9.337 -0.332 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.196 10.852 1.794 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.684 11.706 0.353 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -11.800 11.159 0.757 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -10.706 9.852 1.219 1.00 0.00 H new ATOM 615 N GLY A 46 -6.461 8.946 -1.430 1.00 0.00 N ATOM 616 CA GLY A 46 -5.543 9.070 -2.596 1.00 0.00 C ATOM 617 C GLY A 46 -4.255 9.761 -2.147 1.00 0.00 C ATOM 618 O GLY A 46 -3.386 10.054 -2.945 1.00 0.00 O ATOM 0 H GLY A 46 -6.302 8.132 -0.837 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -5.318 8.085 -3.004 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -6.020 9.643 -3.391 1.00 0.00 H new ATOM 622 N THR A 47 -4.125 10.021 -0.876 1.00 0.00 N ATOM 623 CA THR A 47 -2.900 10.690 -0.369 1.00 0.00 C ATOM 624 C THR A 47 -1.795 9.646 -0.183 1.00 0.00 C ATOM 625 O THR A 47 -0.631 9.917 -0.397 1.00 0.00 O ATOM 626 CB THR A 47 -3.217 11.364 0.969 1.00 0.00 C ATOM 627 OG1 THR A 47 -3.958 12.554 0.734 1.00 0.00 O ATOM 628 CG2 THR A 47 -1.919 11.706 1.700 1.00 0.00 C ATOM 0 H THR A 47 -4.820 9.796 -0.164 1.00 0.00 H new ATOM 0 HA THR A 47 -2.562 11.443 -1.081 1.00 0.00 H new ATOM 0 HB THR A 47 -3.804 10.683 1.585 1.00 0.00 H new ATOM 0 HG1 THR A 47 -4.163 12.986 1.589 1.00 0.00 H new ATOM 0 HG21 THR A 47 -2.152 12.185 2.651 1.00 0.00 H new ATOM 0 HG22 THR A 47 -1.353 10.793 1.883 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.325 12.385 1.088 1.00 0.00 H new ATOM 636 N LEU A 48 -2.151 8.452 0.211 1.00 0.00 N ATOM 637 CA LEU A 48 -1.118 7.395 0.403 1.00 0.00 C ATOM 638 C LEU A 48 -0.173 7.396 -0.798 1.00 0.00 C ATOM 639 O LEU A 48 -0.569 7.699 -1.905 1.00 0.00 O ATOM 640 CB LEU A 48 -1.792 6.027 0.518 1.00 0.00 C ATOM 641 CG LEU A 48 -0.975 5.144 1.464 1.00 0.00 C ATOM 642 CD1 LEU A 48 -1.564 5.219 2.873 1.00 0.00 C ATOM 643 CD2 LEU A 48 -1.012 3.697 0.974 1.00 0.00 C ATOM 0 H LEU A 48 -3.110 8.164 0.407 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.557 7.596 1.316 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -2.809 6.139 0.893 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -1.864 5.560 -0.464 1.00 0.00 H new ATOM 0 HG LEU A 48 0.057 5.495 1.483 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -0.981 4.590 3.545 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -1.535 6.250 3.225 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -2.597 4.871 2.855 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.430 3.069 1.649 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -2.044 3.347 0.952 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.589 3.642 -0.029 1.00 0.00 H new ATOM 655 N THR A 49 1.077 7.073 -0.595 1.00 0.00 N ATOM 656 CA THR A 49 2.027 7.080 -1.741 1.00 0.00 C ATOM 657 C THR A 49 3.142 6.044 -1.535 1.00 0.00 C ATOM 658 O THR A 49 3.082 5.206 -0.660 1.00 0.00 O ATOM 659 CB THR A 49 2.637 8.473 -1.874 1.00 0.00 C ATOM 660 OG1 THR A 49 2.727 9.077 -0.592 1.00 0.00 O ATOM 661 CG2 THR A 49 1.755 9.330 -2.785 1.00 0.00 C ATOM 0 H THR A 49 1.476 6.808 0.305 1.00 0.00 H new ATOM 0 HA THR A 49 1.485 6.820 -2.650 1.00 0.00 H new ATOM 0 HB THR A 49 3.635 8.393 -2.306 1.00 0.00 H new ATOM 0 HG1 THR A 49 3.261 9.896 -0.653 1.00 0.00 H new ATOM 0 HG21 THR A 49 2.189 10.325 -2.881 1.00 0.00 H new ATOM 0 HG22 THR A 49 1.690 8.866 -3.769 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.757 9.410 -2.355 1.00 0.00 H new ATOM 669 N LEU A 50 4.157 6.113 -2.352 1.00 0.00 N ATOM 670 CA LEU A 50 5.306 5.168 -2.258 1.00 0.00 C ATOM 671 C LEU A 50 6.531 5.966 -1.810 1.00 0.00 C ATOM 672 O LEU A 50 6.482 7.177 -1.704 1.00 0.00 O ATOM 673 CB LEU A 50 5.561 4.557 -3.646 1.00 0.00 C ATOM 674 CG LEU A 50 6.662 3.494 -3.568 1.00 0.00 C ATOM 675 CD1 LEU A 50 6.356 2.515 -2.433 1.00 0.00 C ATOM 676 CD2 LEU A 50 6.720 2.723 -4.889 1.00 0.00 C ATOM 0 H LEU A 50 4.240 6.802 -3.099 1.00 0.00 H new ATOM 0 HA LEU A 50 5.099 4.367 -1.548 1.00 0.00 H new ATOM 0 HB2 LEU A 50 4.643 4.111 -4.028 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.851 5.340 -4.347 1.00 0.00 H new ATOM 0 HG LEU A 50 7.618 3.983 -3.381 1.00 0.00 H new ATOM 0 HD11 LEU A 50 7.141 1.761 -2.381 1.00 0.00 H new ATOM 0 HD12 LEU A 50 6.310 3.056 -1.488 1.00 0.00 H new ATOM 0 HD13 LEU A 50 5.398 2.029 -2.620 1.00 0.00 H new ATOM 0 HD21 LEU A 50 7.503 1.967 -4.835 1.00 0.00 H new ATOM 0 HD22 LEU A 50 5.760 2.239 -5.071 1.00 0.00 H new ATOM 0 HD23 LEU A 50 6.938 3.413 -5.704 1.00 0.00 H new ATOM 688 N SER A 51 7.624 5.318 -1.544 1.00 0.00 N ATOM 689 CA SER A 51 8.833 6.064 -1.103 1.00 0.00 C ATOM 690 C SER A 51 10.075 5.440 -1.733 1.00 0.00 C ATOM 691 O SER A 51 11.018 6.125 -2.074 1.00 0.00 O ATOM 692 CB SER A 51 8.949 5.997 0.419 1.00 0.00 C ATOM 693 OG SER A 51 9.552 7.193 0.897 1.00 0.00 O ATOM 0 H SER A 51 7.735 4.306 -1.612 1.00 0.00 H new ATOM 0 HA SER A 51 8.749 7.105 -1.416 1.00 0.00 H new ATOM 0 HB2 SER A 51 7.963 5.870 0.865 1.00 0.00 H new ATOM 0 HB3 SER A 51 9.545 5.133 0.712 1.00 0.00 H new ATOM 0 HG SER A 51 9.626 7.154 1.873 1.00 0.00 H new ATOM 699 N HIS A 52 10.090 4.146 -1.887 1.00 0.00 N ATOM 700 CA HIS A 52 11.276 3.497 -2.490 1.00 0.00 C ATOM 701 C HIS A 52 11.167 1.981 -2.307 1.00 0.00 C ATOM 702 O HIS A 52 11.227 1.466 -1.206 1.00 0.00 O ATOM 703 CB HIS A 52 12.551 4.060 -1.820 1.00 0.00 C ATOM 704 CG HIS A 52 13.373 2.963 -1.186 1.00 0.00 C ATOM 705 ND1 HIS A 52 13.103 2.481 0.086 1.00 0.00 N ATOM 706 CD2 HIS A 52 14.453 2.246 -1.637 1.00 0.00 C ATOM 707 CE1 HIS A 52 14.003 1.517 0.353 1.00 0.00 C ATOM 708 NE2 HIS A 52 14.849 1.334 -0.663 1.00 0.00 N ATOM 0 H HIS A 52 9.333 3.516 -1.621 1.00 0.00 H new ATOM 0 HA HIS A 52 11.329 3.706 -3.558 1.00 0.00 H new ATOM 0 HB2 HIS A 52 13.153 4.584 -2.563 1.00 0.00 H new ATOM 0 HB3 HIS A 52 12.272 4.792 -1.062 1.00 0.00 H new ATOM 0 HD1 HIS A 52 12.358 2.799 0.706 1.00 0.00 H new ATOM 0 HD2 HIS A 52 14.924 2.371 -2.601 1.00 0.00 H new ATOM 0 HE1 HIS A 52 14.037 0.959 1.277 1.00 0.00 H new ATOM 716 N PHE A 53 11.015 1.268 -3.382 1.00 0.00 N ATOM 717 CA PHE A 53 10.923 -0.214 -3.284 1.00 0.00 C ATOM 718 C PHE A 53 12.029 -0.708 -2.348 1.00 0.00 C ATOM 719 O PHE A 53 13.178 -0.337 -2.485 1.00 0.00 O ATOM 720 CB PHE A 53 11.129 -0.827 -4.673 1.00 0.00 C ATOM 721 CG PHE A 53 9.808 -1.304 -5.230 1.00 0.00 C ATOM 722 CD1 PHE A 53 8.772 -0.390 -5.458 1.00 0.00 C ATOM 723 CD2 PHE A 53 9.624 -2.659 -5.528 1.00 0.00 C ATOM 724 CE1 PHE A 53 7.551 -0.834 -5.984 1.00 0.00 C ATOM 725 CE2 PHE A 53 8.405 -3.103 -6.054 1.00 0.00 C ATOM 726 CZ PHE A 53 7.368 -2.190 -6.283 1.00 0.00 C ATOM 0 H PHE A 53 10.950 1.646 -4.327 1.00 0.00 H new ATOM 0 HA PHE A 53 9.945 -0.505 -2.900 1.00 0.00 H new ATOM 0 HB2 PHE A 53 11.570 -0.089 -5.343 1.00 0.00 H new ATOM 0 HB3 PHE A 53 11.829 -1.660 -4.611 1.00 0.00 H new ATOM 0 HD1 PHE A 53 8.914 0.656 -5.229 1.00 0.00 H new ATOM 0 HD2 PHE A 53 10.424 -3.363 -5.352 1.00 0.00 H new ATOM 0 HE1 PHE A 53 6.751 -0.130 -6.159 1.00 0.00 H new ATOM 0 HE2 PHE A 53 8.264 -4.149 -6.283 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.428 -2.531 -6.690 1.00 0.00 H new ATOM 736 N GLY A 54 11.701 -1.536 -1.395 1.00 0.00 N ATOM 737 CA GLY A 54 12.746 -2.040 -0.459 1.00 0.00 C ATOM 738 C GLY A 54 12.272 -1.863 0.984 1.00 0.00 C ATOM 739 O GLY A 54 11.472 -0.998 1.283 1.00 0.00 O ATOM 0 H GLY A 54 10.758 -1.885 -1.224 1.00 0.00 H new ATOM 0 HA2 GLY A 54 12.950 -3.092 -0.659 1.00 0.00 H new ATOM 0 HA3 GLY A 54 13.679 -1.499 -0.615 1.00 0.00 H new ATOM 743 N LYS A 55 12.756 -2.677 1.881 1.00 0.00 N ATOM 744 CA LYS A 55 12.333 -2.558 3.304 1.00 0.00 C ATOM 745 C LYS A 55 12.898 -1.269 3.903 1.00 0.00 C ATOM 746 O LYS A 55 14.093 -1.054 3.922 1.00 0.00 O ATOM 747 CB LYS A 55 12.859 -3.758 4.093 1.00 0.00 C ATOM 748 CG LYS A 55 12.588 -3.547 5.584 1.00 0.00 C ATOM 749 CD LYS A 55 12.140 -4.867 6.214 1.00 0.00 C ATOM 750 CE LYS A 55 12.608 -4.919 7.670 1.00 0.00 C ATOM 751 NZ LYS A 55 11.424 -4.860 8.574 1.00 0.00 N ATOM 0 H LYS A 55 13.427 -3.421 1.689 1.00 0.00 H new ATOM 0 HA LYS A 55 11.245 -2.534 3.356 1.00 0.00 H new ATOM 0 HB2 LYS A 55 12.375 -4.672 3.750 1.00 0.00 H new ATOM 0 HB3 LYS A 55 13.928 -3.880 3.921 1.00 0.00 H new ATOM 0 HG2 LYS A 55 13.488 -3.182 6.080 1.00 0.00 H new ATOM 0 HG3 LYS A 55 11.818 -2.787 5.720 1.00 0.00 H new ATOM 0 HD2 LYS A 55 11.055 -4.956 6.166 1.00 0.00 H new ATOM 0 HD3 LYS A 55 12.554 -5.708 5.657 1.00 0.00 H new ATOM 0 HE2 LYS A 55 13.171 -5.835 7.850 1.00 0.00 H new ATOM 0 HE3 LYS A 55 13.279 -4.086 7.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 11.741 -4.895 9.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 10.904 -3.975 8.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 10.800 -5.669 8.381 1.00 0.00 H new ATOM 765 N CYS A 56 12.046 -0.410 4.395 1.00 0.00 N ATOM 766 CA CYS A 56 12.534 0.864 4.993 1.00 0.00 C ATOM 767 C CYS A 56 13.587 0.565 6.063 1.00 0.00 C ATOM 768 O CYS A 56 13.342 -0.307 6.879 1.00 0.00 O ATOM 769 CB CYS A 56 11.357 1.605 5.626 1.00 0.00 C ATOM 770 SG CYS A 56 10.063 1.838 4.382 1.00 0.00 S ATOM 771 OXT CYS A 56 14.620 1.215 6.047 1.00 0.00 O ATOM 0 H CYS A 56 11.034 -0.536 4.408 1.00 0.00 H new ATOM 0 HA CYS A 56 12.982 1.482 4.215 1.00 0.00 H new ATOM 0 HB2 CYS A 56 10.967 1.038 6.472 1.00 0.00 H new ATOM 0 HB3 CYS A 56 11.685 2.570 6.013 1.00 0.00 H new