USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 333 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 6 CYS SG : rot -174:sc= -0.285 USER MOD Set 1.2: A 9 CYS SG : rot -104:sc= -3.72! USER MOD Set 1.3: A 39 CYS SG : rot 69:sc= -4.02! USER MOD Set 1.4: A 42 CYS SG : rot -70:sc= -0.318 USER MOD Single : A 3 LYS NZ :NH3+ 147:sc= -0.123 (180deg=-0.825) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -90:sc= 0.907 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 109:sc= 0.48 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot -22:sc= 0.381 USER MOD ----------------------------------------------------------------- ATOM 39 N LYS A 3 -1.259 -8.165 2.103 1.00 0.00 N ATOM 40 CA LYS A 3 -0.607 -6.971 1.592 1.00 0.00 C ATOM 41 C LYS A 3 -0.995 -6.772 0.126 1.00 0.00 C ATOM 42 O LYS A 3 -1.321 -7.732 -0.570 1.00 0.00 O ATOM 43 CB LYS A 3 0.903 -7.044 1.825 1.00 0.00 C ATOM 44 CG LYS A 3 1.464 -8.393 1.369 1.00 0.00 C ATOM 45 CD LYS A 3 1.914 -9.232 2.567 1.00 0.00 C ATOM 46 CE LYS A 3 0.885 -10.316 2.894 1.00 0.00 C ATOM 47 NZ LYS A 3 0.741 -11.253 1.758 1.00 0.00 N ATOM 0 HA LYS A 3 -0.947 -6.089 2.134 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.398 -6.238 1.282 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.119 -6.895 2.883 1.00 0.00 H new ATOM 0 HG2 LYS A 3 0.705 -8.935 0.805 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.306 -8.232 0.696 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.878 -9.693 2.351 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.057 -8.587 3.434 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.193 -10.861 3.786 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.078 -9.856 3.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.534 -12.206 2.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.038 -10.938 1.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.625 -11.274 1.211 1.00 0.00 H new ATOM 60 N TYR A 4 -0.945 -5.518 -0.301 1.00 0.00 N ATOM 61 CA TYR A 4 -1.287 -5.181 -1.673 1.00 0.00 C ATOM 62 C TYR A 4 -0.043 -4.766 -2.461 1.00 0.00 C ATOM 63 O TYR A 4 1.080 -4.925 -1.986 1.00 0.00 O ATOM 64 CB TYR A 4 -2.243 -3.990 -1.588 1.00 0.00 C ATOM 65 CG TYR A 4 -2.991 -3.885 -0.257 1.00 0.00 C ATOM 66 CD1 TYR A 4 -2.366 -3.337 0.845 1.00 0.00 C ATOM 67 CD2 TYR A 4 -4.291 -4.339 -0.158 1.00 0.00 C ATOM 68 CE1 TYR A 4 -3.069 -3.239 2.097 1.00 0.00 C ATOM 69 CE2 TYR A 4 -4.994 -4.241 1.094 1.00 0.00 C ATOM 70 CZ TYR A 4 -4.349 -3.696 2.160 1.00 0.00 C ATOM 71 OH TYR A 4 -5.014 -3.603 3.343 1.00 0.00 O ATOM 0 H TYR A 4 -0.673 -4.724 0.278 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.730 -6.038 -2.180 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -1.678 -3.072 -1.749 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -2.970 -4.063 -2.397 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -1.349 -2.982 0.768 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -4.780 -4.768 -1.020 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -2.591 -2.812 2.967 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -6.011 -4.592 1.185 1.00 0.00 H new ATOM 0 HH TYR A 4 -5.918 -3.967 3.240 1.00 0.00 H new ATOM 81 N VAL A 5 -0.286 -4.242 -3.654 1.00 0.00 N ATOM 82 CA VAL A 5 0.801 -3.803 -4.513 1.00 0.00 C ATOM 83 C VAL A 5 0.300 -2.686 -5.431 1.00 0.00 C ATOM 84 O VAL A 5 -0.791 -2.780 -5.991 1.00 0.00 O ATOM 85 CB VAL A 5 1.375 -4.995 -5.281 1.00 0.00 C ATOM 86 CG1 VAL A 5 2.328 -4.529 -6.383 1.00 0.00 C ATOM 87 CG2 VAL A 5 2.069 -5.975 -4.333 1.00 0.00 C ATOM 0 H VAL A 5 -1.219 -4.112 -4.046 1.00 0.00 H new ATOM 0 HA VAL A 5 1.617 -3.394 -3.918 1.00 0.00 H new ATOM 0 HB VAL A 5 0.545 -5.519 -5.756 1.00 0.00 H new ATOM 0 HG11 VAL A 5 2.722 -5.396 -6.914 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.790 -3.889 -7.082 1.00 0.00 H new ATOM 0 HG13 VAL A 5 3.152 -3.970 -5.939 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.468 -6.813 -4.904 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.884 -5.467 -3.817 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.350 -6.344 -3.601 1.00 0.00 H new ATOM 97 N CYS A 6 1.121 -1.653 -5.556 1.00 0.00 N ATOM 98 CA CYS A 6 0.775 -0.519 -6.396 1.00 0.00 C ATOM 99 C CYS A 6 0.723 -0.996 -7.849 1.00 0.00 C ATOM 100 O CYS A 6 1.571 -1.776 -8.280 1.00 0.00 O ATOM 101 CB CYS A 6 1.754 0.642 -6.210 1.00 0.00 C ATOM 102 SG CYS A 6 1.652 1.944 -7.492 1.00 0.00 S ATOM 0 H CYS A 6 2.025 -1.578 -5.089 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.202 -0.133 -6.107 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.576 1.097 -5.235 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.769 0.244 -6.196 1.00 0.00 H new ATOM 0 HG CYS A 6 2.604 2.810 -7.308 1.00 0.00 H new ATOM 107 N THR A 7 -0.279 -0.507 -8.563 1.00 0.00 N ATOM 108 CA THR A 7 -0.453 -0.873 -9.959 1.00 0.00 C ATOM 109 C THR A 7 0.521 -0.088 -10.841 1.00 0.00 C ATOM 110 O THR A 7 1.296 -0.677 -11.592 1.00 0.00 O ATOM 111 CB THR A 7 -1.921 -0.651 -10.327 1.00 0.00 C ATOM 112 OG1 THR A 7 -2.149 0.725 -10.032 1.00 0.00 O ATOM 113 CG2 THR A 7 -2.878 -1.396 -9.394 1.00 0.00 C ATOM 0 H THR A 7 -0.980 0.140 -8.201 1.00 0.00 H new ATOM 0 HA THR A 7 -0.218 -1.924 -10.125 1.00 0.00 H new ATOM 0 HB THR A 7 -2.090 -0.975 -11.354 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.460 0.814 -9.107 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.907 -1.204 -9.699 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.677 -2.466 -9.446 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.733 -1.049 -8.371 1.00 0.00 H new ATOM 121 N VAL A 8 0.448 1.229 -10.720 1.00 0.00 N ATOM 122 CA VAL A 8 1.313 2.101 -11.497 1.00 0.00 C ATOM 123 C VAL A 8 2.713 1.489 -11.570 1.00 0.00 C ATOM 124 O VAL A 8 3.123 0.991 -12.617 1.00 0.00 O ATOM 125 CB VAL A 8 1.306 3.510 -10.902 1.00 0.00 C ATOM 126 CG1 VAL A 8 2.324 4.408 -11.607 1.00 0.00 C ATOM 127 CG2 VAL A 8 -0.095 4.122 -10.956 1.00 0.00 C ATOM 0 H VAL A 8 -0.197 1.714 -10.096 1.00 0.00 H new ATOM 0 HA VAL A 8 0.945 2.193 -12.519 1.00 0.00 H new ATOM 0 HB VAL A 8 1.597 3.432 -9.854 1.00 0.00 H new ATOM 0 HG11 VAL A 8 2.299 5.404 -11.165 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.322 3.986 -11.493 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.078 4.475 -12.667 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.071 5.124 -10.527 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.427 4.179 -11.993 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.786 3.500 -10.387 1.00 0.00 H new ATOM 137 N CYS A 9 3.409 1.547 -10.443 1.00 0.00 N ATOM 138 CA CYS A 9 4.755 1.004 -10.367 1.00 0.00 C ATOM 139 C CYS A 9 4.673 -0.399 -9.762 1.00 0.00 C ATOM 140 O CYS A 9 3.637 -1.055 -9.846 1.00 0.00 O ATOM 141 CB CYS A 9 5.687 1.917 -9.567 1.00 0.00 C ATOM 142 SG CYS A 9 5.641 1.664 -7.756 1.00 0.00 S ATOM 0 H CYS A 9 3.066 1.961 -9.576 1.00 0.00 H new ATOM 0 HA CYS A 9 5.183 0.942 -11.367 1.00 0.00 H new ATOM 0 HB2 CYS A 9 6.709 1.764 -9.915 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.429 2.954 -9.781 1.00 0.00 H new ATOM 0 HG CYS A 9 4.966 2.626 -7.200 1.00 0.00 H new ATOM 147 N GLY A 10 5.781 -0.817 -9.167 1.00 0.00 N ATOM 148 CA GLY A 10 5.848 -2.130 -8.549 1.00 0.00 C ATOM 149 C GLY A 10 6.200 -2.020 -7.064 1.00 0.00 C ATOM 150 O GLY A 10 7.266 -2.463 -6.641 1.00 0.00 O ATOM 0 H GLY A 10 6.639 -0.270 -9.100 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.891 -2.639 -8.663 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.595 -2.738 -9.059 1.00 0.00 H new ATOM 154 N TYR A 11 5.282 -1.427 -6.314 1.00 0.00 N ATOM 155 CA TYR A 11 5.482 -1.253 -4.885 1.00 0.00 C ATOM 156 C TYR A 11 4.517 -2.132 -4.086 1.00 0.00 C ATOM 157 O TYR A 11 3.465 -2.521 -4.589 1.00 0.00 O ATOM 158 CB TYR A 11 5.176 0.217 -4.593 1.00 0.00 C ATOM 159 CG TYR A 11 5.459 0.636 -3.149 1.00 0.00 C ATOM 160 CD1 TYR A 11 6.709 0.428 -2.602 1.00 0.00 C ATOM 161 CD2 TYR A 11 4.464 1.223 -2.393 1.00 0.00 C ATOM 162 CE1 TYR A 11 6.975 0.822 -1.243 1.00 0.00 C ATOM 163 CE2 TYR A 11 4.731 1.617 -1.034 1.00 0.00 C ATOM 164 CZ TYR A 11 5.973 1.397 -0.526 1.00 0.00 C ATOM 165 OH TYR A 11 6.225 1.770 0.757 1.00 0.00 O ATOM 0 H TYR A 11 4.398 -1.061 -6.669 1.00 0.00 H new ATOM 0 HA TYR A 11 6.497 -1.533 -4.602 1.00 0.00 H new ATOM 0 HB2 TYR A 11 5.767 0.841 -5.264 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.127 0.411 -4.818 1.00 0.00 H new ATOM 0 HD1 TYR A 11 7.488 -0.030 -3.194 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.486 1.387 -2.821 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.949 0.664 -0.803 1.00 0.00 H new ATOM 0 HE2 TYR A 11 3.962 2.077 -0.431 1.00 0.00 H new ATOM 0 HH TYR A 11 5.418 2.168 1.146 1.00 0.00 H new ATOM 175 N GLU A 12 4.912 -2.418 -2.854 1.00 0.00 N ATOM 176 CA GLU A 12 4.095 -3.243 -1.980 1.00 0.00 C ATOM 177 C GLU A 12 4.048 -2.642 -0.574 1.00 0.00 C ATOM 178 O GLU A 12 5.077 -2.248 -0.029 1.00 0.00 O ATOM 179 CB GLU A 12 4.613 -4.683 -1.944 1.00 0.00 C ATOM 180 CG GLU A 12 6.001 -4.750 -1.303 1.00 0.00 C ATOM 181 CD GLU A 12 6.581 -6.162 -1.399 1.00 0.00 C ATOM 182 OE1 GLU A 12 6.008 -7.023 -2.084 1.00 0.00 O ATOM 183 OE2 GLU A 12 7.669 -6.352 -0.732 1.00 0.00 O ATOM 0 H GLU A 12 5.786 -2.094 -2.441 1.00 0.00 H new ATOM 0 HA GLU A 12 3.080 -3.266 -2.378 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.919 -5.309 -1.383 1.00 0.00 H new ATOM 0 HB3 GLU A 12 4.656 -5.083 -2.957 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.668 -4.044 -1.798 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.938 -4.449 -0.257 1.00 0.00 H new ATOM 191 N TYR A 13 2.842 -2.591 -0.027 1.00 0.00 N ATOM 192 CA TYR A 13 2.646 -2.044 1.305 1.00 0.00 C ATOM 193 C TYR A 13 2.314 -3.150 2.308 1.00 0.00 C ATOM 194 O TYR A 13 1.726 -4.168 1.944 1.00 0.00 O ATOM 195 CB TYR A 13 1.453 -1.092 1.199 1.00 0.00 C ATOM 196 CG TYR A 13 0.865 -0.679 2.550 1.00 0.00 C ATOM 197 CD1 TYR A 13 1.546 0.211 3.356 1.00 0.00 C ATOM 198 CD2 TYR A 13 -0.346 -1.197 2.963 1.00 0.00 C ATOM 199 CE1 TYR A 13 0.993 0.599 4.627 1.00 0.00 C ATOM 200 CE2 TYR A 13 -0.899 -0.808 4.234 1.00 0.00 C ATOM 201 CZ TYR A 13 -0.202 0.071 5.004 1.00 0.00 C ATOM 202 OH TYR A 13 -0.725 0.438 6.204 1.00 0.00 O ATOM 0 H TYR A 13 1.991 -2.920 -0.482 1.00 0.00 H new ATOM 0 HA TYR A 13 3.550 -1.543 1.651 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.762 -0.197 0.660 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.673 -1.568 0.605 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.494 0.616 3.033 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.878 -1.894 2.333 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.516 1.294 5.267 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.846 -1.205 4.569 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.582 -0.017 6.340 1.00 0.00 H new ATOM 212 N ASP A 14 2.705 -2.914 3.552 1.00 0.00 N ATOM 213 CA ASP A 14 2.456 -3.878 4.610 1.00 0.00 C ATOM 214 C ASP A 14 1.604 -3.223 5.700 1.00 0.00 C ATOM 215 O ASP A 14 2.054 -2.295 6.371 1.00 0.00 O ATOM 216 CB ASP A 14 3.765 -4.344 5.250 1.00 0.00 C ATOM 217 CG ASP A 14 3.981 -5.859 5.249 1.00 0.00 C ATOM 218 OD1 ASP A 14 4.202 -6.473 6.303 1.00 0.00 O ATOM 219 OD2 ASP A 14 3.915 -6.418 4.088 1.00 0.00 O ATOM 0 H ASP A 14 3.192 -2.069 3.851 1.00 0.00 H new ATOM 0 HA ASP A 14 1.944 -4.735 4.172 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.596 -3.873 4.725 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.795 -3.988 6.280 1.00 0.00 H new ATOM 225 N PRO A 15 0.357 -3.746 5.846 1.00 0.00 N ATOM 226 CA PRO A 15 -0.562 -3.222 6.843 1.00 0.00 C ATOM 227 C PRO A 15 -0.166 -3.682 8.248 1.00 0.00 C ATOM 228 O PRO A 15 -0.374 -2.961 9.222 1.00 0.00 O ATOM 229 CB PRO A 15 -1.932 -3.724 6.418 1.00 0.00 C ATOM 230 CG PRO A 15 -1.675 -4.886 5.472 1.00 0.00 C ATOM 231 CD PRO A 15 -0.209 -4.845 5.070 1.00 0.00 C ATOM 0 HA PRO A 15 -0.550 -2.133 6.895 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.515 -4.045 7.281 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.501 -2.936 5.924 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -1.911 -5.833 5.958 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -2.314 -4.811 4.592 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.290 -5.787 5.296 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.096 -4.673 4.000 1.00 0.00 H new ATOM 239 N ALA A 16 0.396 -4.880 8.308 1.00 0.00 N ATOM 240 CA ALA A 16 0.822 -5.444 9.577 1.00 0.00 C ATOM 241 C ALA A 16 2.106 -4.749 10.034 1.00 0.00 C ATOM 242 O ALA A 16 2.598 -5.005 11.132 1.00 0.00 O ATOM 243 CB ALA A 16 0.999 -6.957 9.430 1.00 0.00 C ATOM 0 H ALA A 16 0.566 -5.476 7.498 1.00 0.00 H new ATOM 0 HA ALA A 16 0.066 -5.277 10.344 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.319 -7.380 10.382 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.052 -7.407 9.133 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.753 -7.163 8.670 1.00 0.00 H new ATOM 249 N GLU A 17 2.613 -3.883 9.168 1.00 0.00 N ATOM 250 CA GLU A 17 3.830 -3.149 9.469 1.00 0.00 C ATOM 251 C GLU A 17 3.530 -1.654 9.598 1.00 0.00 C ATOM 252 O GLU A 17 3.821 -1.045 10.626 1.00 0.00 O ATOM 253 CB GLU A 17 4.901 -3.404 8.407 1.00 0.00 C ATOM 254 CG GLU A 17 6.305 -3.273 9.001 1.00 0.00 C ATOM 255 CD GLU A 17 6.661 -4.501 9.842 1.00 0.00 C ATOM 256 OE1 GLU A 17 6.576 -4.451 11.078 1.00 0.00 O ATOM 257 OE2 GLU A 17 7.036 -5.534 9.167 1.00 0.00 O ATOM 0 H GLU A 17 2.203 -3.674 8.258 1.00 0.00 H new ATOM 0 HA GLU A 17 4.219 -3.505 10.423 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.772 -4.402 7.987 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.781 -2.695 7.587 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.033 -3.153 8.199 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.360 -2.376 9.618 1.00 0.00 H new ATOM 265 N GLY A 18 2.952 -1.106 8.539 1.00 0.00 N ATOM 266 CA GLY A 18 2.610 0.306 8.521 1.00 0.00 C ATOM 267 C GLY A 18 3.312 1.025 7.367 1.00 0.00 C ATOM 268 O GLY A 18 3.327 0.532 6.241 1.00 0.00 O ATOM 0 H GLY A 18 2.712 -1.614 7.688 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.531 0.421 8.423 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.895 0.765 9.468 1.00 0.00 H new ATOM 272 N ASP A 19 3.876 2.181 7.688 1.00 0.00 N ATOM 273 CA ASP A 19 4.578 2.973 6.693 1.00 0.00 C ATOM 274 C ASP A 19 5.200 4.197 7.367 1.00 0.00 C ATOM 275 O ASP A 19 4.490 5.119 7.764 1.00 0.00 O ATOM 276 CB ASP A 19 3.620 3.468 5.607 1.00 0.00 C ATOM 277 CG ASP A 19 4.201 3.489 4.192 1.00 0.00 C ATOM 278 OD1 ASP A 19 4.624 4.542 3.691 1.00 0.00 O ATOM 279 OD2 ASP A 19 4.211 2.349 3.589 1.00 0.00 O ATOM 0 H ASP A 19 3.861 2.588 8.623 1.00 0.00 H new ATOM 0 HA ASP A 19 5.343 2.343 6.240 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.733 2.834 5.610 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.293 4.475 5.864 1.00 0.00 H new ATOM 285 N PRO A 20 6.555 4.164 7.479 1.00 0.00 N ATOM 286 CA PRO A 20 7.282 5.259 8.099 1.00 0.00 C ATOM 287 C PRO A 20 7.353 6.468 7.164 1.00 0.00 C ATOM 288 O PRO A 20 7.342 7.611 7.620 1.00 0.00 O ATOM 289 CB PRO A 20 8.649 4.685 8.434 1.00 0.00 C ATOM 290 CG PRO A 20 8.799 3.440 7.576 1.00 0.00 C ATOM 291 CD PRO A 20 7.429 3.088 7.020 1.00 0.00 C ATOM 0 HA PRO A 20 6.792 5.634 8.998 1.00 0.00 H new ATOM 0 HB2 PRO A 20 9.438 5.405 8.219 1.00 0.00 H new ATOM 0 HB3 PRO A 20 8.721 4.440 9.494 1.00 0.00 H new ATOM 0 HG2 PRO A 20 9.505 3.618 6.765 1.00 0.00 H new ATOM 0 HG3 PRO A 20 9.194 2.614 8.168 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.447 3.029 5.932 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.090 2.119 7.386 1.00 0.00 H new ATOM 299 N ASP A 21 7.425 6.175 5.874 1.00 0.00 N ATOM 300 CA ASP A 21 7.498 7.224 4.871 1.00 0.00 C ATOM 301 C ASP A 21 6.607 8.393 5.296 1.00 0.00 C ATOM 302 O ASP A 21 7.033 9.546 5.264 1.00 0.00 O ATOM 303 CB ASP A 21 7.005 6.723 3.513 1.00 0.00 C ATOM 304 CG ASP A 21 7.796 7.236 2.308 1.00 0.00 C ATOM 305 OD1 ASP A 21 7.861 8.448 2.056 1.00 0.00 O ATOM 306 OD2 ASP A 21 8.369 6.320 1.602 1.00 0.00 O ATOM 0 H ASP A 21 7.434 5.226 5.500 1.00 0.00 H new ATOM 0 HA ASP A 21 8.539 7.535 4.784 1.00 0.00 H new ATOM 0 HB2 ASP A 21 7.036 5.633 3.512 1.00 0.00 H new ATOM 0 HB3 ASP A 21 5.961 7.012 3.393 1.00 0.00 H new ATOM 312 N ASN A 22 5.386 8.054 5.684 1.00 0.00 N ATOM 313 CA ASN A 22 4.431 9.061 6.115 1.00 0.00 C ATOM 314 C ASN A 22 4.289 9.005 7.637 1.00 0.00 C ATOM 315 O ASN A 22 4.137 10.038 8.288 1.00 0.00 O ATOM 316 CB ASN A 22 3.052 8.810 5.502 1.00 0.00 C ATOM 317 CG ASN A 22 2.864 9.628 4.222 1.00 0.00 C ATOM 318 OD1 ASN A 22 2.048 10.532 4.147 1.00 0.00 O ATOM 319 ND2 ASN A 22 3.662 9.261 3.224 1.00 0.00 N ATOM 0 H ASN A 22 5.036 7.096 5.709 1.00 0.00 H new ATOM 0 HA ASN A 22 4.798 10.035 5.791 1.00 0.00 H new ATOM 0 HB2 ASN A 22 2.936 7.749 5.280 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.277 9.072 6.222 1.00 0.00 H new ATOM 0 HD21 ASN A 22 3.613 9.745 2.328 1.00 0.00 H new ATOM 0 HD22 ASN A 22 4.323 8.495 3.355 1.00 0.00 H new ATOM 326 N GLY A 23 4.344 7.789 8.160 1.00 0.00 N ATOM 327 CA GLY A 23 4.224 7.585 9.594 1.00 0.00 C ATOM 328 C GLY A 23 2.963 6.785 9.930 1.00 0.00 C ATOM 329 O GLY A 23 1.908 7.362 10.185 1.00 0.00 O ATOM 0 H GLY A 23 4.470 6.935 7.617 1.00 0.00 H new ATOM 0 HA2 GLY A 23 5.103 7.058 9.965 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.193 8.549 10.101 1.00 0.00 H new ATOM 333 N VAL A 24 3.116 5.469 9.918 1.00 0.00 N ATOM 334 CA VAL A 24 2.003 4.584 10.218 1.00 0.00 C ATOM 335 C VAL A 24 2.468 3.500 11.193 1.00 0.00 C ATOM 336 O VAL A 24 3.658 3.197 11.268 1.00 0.00 O ATOM 337 CB VAL A 24 1.424 4.014 8.922 1.00 0.00 C ATOM 338 CG1 VAL A 24 0.497 2.831 9.210 1.00 0.00 C ATOM 339 CG2 VAL A 24 0.698 5.098 8.123 1.00 0.00 C ATOM 0 H VAL A 24 3.993 4.994 9.705 1.00 0.00 H new ATOM 0 HA VAL A 24 1.197 5.134 10.704 1.00 0.00 H new ATOM 0 HB VAL A 24 2.253 3.650 8.316 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.099 2.444 8.272 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.057 2.046 9.718 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.325 3.160 9.845 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.296 4.667 7.206 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.117 5.506 8.720 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.398 5.895 7.872 1.00 0.00 H new ATOM 349 N LYS A 25 1.505 2.946 11.915 1.00 0.00 N ATOM 350 CA LYS A 25 1.800 1.903 12.881 1.00 0.00 C ATOM 351 C LYS A 25 1.502 0.537 12.259 1.00 0.00 C ATOM 352 O LYS A 25 0.763 0.446 11.280 1.00 0.00 O ATOM 353 CB LYS A 25 1.052 2.158 14.191 1.00 0.00 C ATOM 354 CG LYS A 25 1.617 3.381 14.917 1.00 0.00 C ATOM 355 CD LYS A 25 1.007 3.520 16.313 1.00 0.00 C ATOM 356 CE LYS A 25 -0.123 4.550 16.318 1.00 0.00 C ATOM 357 NZ LYS A 25 0.384 5.875 16.739 1.00 0.00 N ATOM 0 H LYS A 25 0.519 3.200 11.850 1.00 0.00 H new ATOM 0 HA LYS A 25 2.859 1.912 13.138 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.007 2.310 13.985 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.129 1.281 14.834 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.700 3.293 14.997 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.413 4.280 14.336 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.625 2.554 16.644 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.779 3.818 17.023 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.562 4.622 15.323 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.915 4.226 16.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.397 6.562 16.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.782 5.806 17.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.124 6.189 16.079 1.00 0.00 H new ATOM 370 N PRO A 26 2.109 -0.517 12.867 1.00 0.00 N ATOM 371 CA PRO A 26 1.916 -1.873 12.382 1.00 0.00 C ATOM 372 C PRO A 26 0.533 -2.402 12.769 1.00 0.00 C ATOM 373 O PRO A 26 0.012 -2.068 13.831 1.00 0.00 O ATOM 374 CB PRO A 26 3.052 -2.675 12.997 1.00 0.00 C ATOM 375 CG PRO A 26 3.563 -1.848 14.165 1.00 0.00 C ATOM 376 CD PRO A 26 2.992 -0.446 14.028 1.00 0.00 C ATOM 0 HA PRO A 26 1.942 -1.939 11.294 1.00 0.00 H new ATOM 0 HB2 PRO A 26 2.703 -3.651 13.333 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.843 -2.853 12.269 1.00 0.00 H new ATOM 0 HG2 PRO A 26 3.257 -2.294 15.111 1.00 0.00 H new ATOM 0 HG3 PRO A 26 4.653 -1.818 14.164 1.00 0.00 H new ATOM 0 HD2 PRO A 26 2.445 -0.152 14.924 1.00 0.00 H new ATOM 0 HD3 PRO A 26 3.782 0.291 13.880 1.00 0.00 H new ATOM 384 N GLY A 27 -0.021 -3.218 11.884 1.00 0.00 N ATOM 385 CA GLY A 27 -1.333 -3.796 12.119 1.00 0.00 C ATOM 386 C GLY A 27 -2.431 -2.941 11.485 1.00 0.00 C ATOM 387 O GLY A 27 -3.582 -3.366 11.397 1.00 0.00 O ATOM 0 H GLY A 27 0.415 -3.492 11.004 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.369 -4.804 11.707 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.509 -3.883 13.191 1.00 0.00 H new ATOM 391 N THR A 28 -2.036 -1.750 11.058 1.00 0.00 N ATOM 392 CA THR A 28 -2.972 -0.831 10.434 1.00 0.00 C ATOM 393 C THR A 28 -3.469 -1.397 9.102 1.00 0.00 C ATOM 394 O THR A 28 -2.825 -2.265 8.514 1.00 0.00 O ATOM 395 CB THR A 28 -2.281 0.527 10.296 1.00 0.00 C ATOM 396 OG1 THR A 28 -2.077 0.951 11.642 1.00 0.00 O ATOM 397 CG2 THR A 28 -3.202 1.596 9.705 1.00 0.00 C ATOM 0 H THR A 28 -1.081 -1.401 11.132 1.00 0.00 H new ATOM 0 HA THR A 28 -3.863 -0.698 11.048 1.00 0.00 H new ATOM 0 HB THR A 28 -1.397 0.422 9.667 1.00 0.00 H new ATOM 0 HG1 THR A 28 -1.122 0.909 11.857 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.662 2.540 9.629 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.531 1.285 8.713 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.070 1.726 10.351 1.00 0.00 H new ATOM 405 N SER A 29 -4.610 -0.884 8.666 1.00 0.00 N ATOM 406 CA SER A 29 -5.200 -1.328 7.414 1.00 0.00 C ATOM 407 C SER A 29 -5.137 -0.203 6.378 1.00 0.00 C ATOM 408 O SER A 29 -5.236 0.972 6.726 1.00 0.00 O ATOM 409 CB SER A 29 -6.646 -1.782 7.618 1.00 0.00 C ATOM 410 OG SER A 29 -7.571 -0.711 7.450 1.00 0.00 O ATOM 0 H SER A 29 -5.142 -0.165 9.157 1.00 0.00 H new ATOM 0 HA SER A 29 -4.628 -2.181 7.049 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.880 -2.577 6.910 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.756 -2.203 8.617 1.00 0.00 H new ATOM 0 HG SER A 29 -8.483 -1.042 7.587 1.00 0.00 H new ATOM 416 N PHE A 30 -4.974 -0.604 5.126 1.00 0.00 N ATOM 417 CA PHE A 30 -4.897 0.355 4.037 1.00 0.00 C ATOM 418 C PHE A 30 -6.176 1.190 3.951 1.00 0.00 C ATOM 419 O PHE A 30 -6.135 2.357 3.564 1.00 0.00 O ATOM 420 CB PHE A 30 -4.738 -0.448 2.745 1.00 0.00 C ATOM 421 CG PHE A 30 -4.195 0.367 1.569 1.00 0.00 C ATOM 422 CD1 PHE A 30 -5.049 1.060 0.769 1.00 0.00 C ATOM 423 CD2 PHE A 30 -2.857 0.398 1.324 1.00 0.00 C ATOM 424 CE1 PHE A 30 -4.545 1.816 -0.322 1.00 0.00 C ATOM 425 CE2 PHE A 30 -2.353 1.154 0.233 1.00 0.00 C ATOM 426 CZ PHE A 30 -3.208 1.847 -0.567 1.00 0.00 C ATOM 0 H PHE A 30 -4.893 -1.580 4.841 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.061 1.036 4.198 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -4.069 -1.288 2.931 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.706 -0.866 2.468 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -6.111 1.035 0.964 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -2.179 -0.152 1.959 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -5.223 2.366 -0.957 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -1.291 1.179 0.038 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.824 2.422 -1.397 1.00 0.00 H new ATOM 436 N ASP A 31 -7.282 0.560 4.318 1.00 0.00 N ATOM 437 CA ASP A 31 -8.571 1.230 4.287 1.00 0.00 C ATOM 438 C ASP A 31 -8.550 2.411 5.259 1.00 0.00 C ATOM 439 O ASP A 31 -9.427 3.272 5.215 1.00 0.00 O ATOM 440 CB ASP A 31 -9.694 0.284 4.717 1.00 0.00 C ATOM 441 CG ASP A 31 -10.966 0.975 5.214 1.00 0.00 C ATOM 442 OD1 ASP A 31 -11.344 0.848 6.389 1.00 0.00 O ATOM 443 OD2 ASP A 31 -11.587 1.677 4.329 1.00 0.00 O ATOM 0 H ASP A 31 -7.312 -0.408 4.639 1.00 0.00 H new ATOM 0 HA ASP A 31 -8.753 1.565 3.266 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -9.952 -0.357 3.874 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.319 -0.366 5.508 1.00 0.00 H new ATOM 449 N ASP A 32 -7.538 2.414 6.115 1.00 0.00 N ATOM 450 CA ASP A 32 -7.392 3.476 7.097 1.00 0.00 C ATOM 451 C ASP A 32 -6.359 4.488 6.596 1.00 0.00 C ATOM 452 O ASP A 32 -6.428 5.669 6.933 1.00 0.00 O ATOM 453 CB ASP A 32 -6.901 2.923 8.436 1.00 0.00 C ATOM 454 CG ASP A 32 -7.733 3.340 9.651 1.00 0.00 C ATOM 455 OD1 ASP A 32 -8.341 2.498 10.328 1.00 0.00 O ATOM 456 OD2 ASP A 32 -7.743 4.606 9.897 1.00 0.00 O ATOM 0 H ASP A 32 -6.812 1.699 6.149 1.00 0.00 H new ATOM 0 HA ASP A 32 -8.366 3.945 7.236 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.888 1.835 8.380 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -5.872 3.247 8.591 1.00 0.00 H new ATOM 462 N LEU A 33 -5.425 3.988 5.800 1.00 0.00 N ATOM 463 CA LEU A 33 -4.380 4.833 5.250 1.00 0.00 C ATOM 464 C LEU A 33 -5.006 6.113 4.691 1.00 0.00 C ATOM 465 O LEU A 33 -6.145 6.100 4.229 1.00 0.00 O ATOM 466 CB LEU A 33 -3.547 4.059 4.227 1.00 0.00 C ATOM 467 CG LEU A 33 -2.455 3.152 4.799 1.00 0.00 C ATOM 468 CD1 LEU A 33 -1.732 2.393 3.685 1.00 0.00 C ATOM 469 CD2 LEU A 33 -1.485 3.947 5.675 1.00 0.00 C ATOM 0 H LEU A 33 -5.371 3.008 5.523 1.00 0.00 H new ATOM 0 HA LEU A 33 -3.683 5.133 6.032 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -4.221 3.448 3.627 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -3.080 4.776 3.552 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.930 2.408 5.438 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.961 1.756 4.119 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.448 1.777 3.141 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -1.271 3.104 3.000 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.719 3.279 6.069 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.013 4.728 5.079 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -2.030 4.401 6.502 1.00 0.00 H new ATOM 481 N PRO A 34 -4.212 7.216 4.754 1.00 0.00 N ATOM 482 CA PRO A 34 -4.677 8.501 4.259 1.00 0.00 C ATOM 483 C PRO A 34 -4.665 8.536 2.730 1.00 0.00 C ATOM 484 O PRO A 34 -4.140 7.628 2.088 1.00 0.00 O ATOM 485 CB PRO A 34 -3.743 9.524 4.884 1.00 0.00 C ATOM 486 CG PRO A 34 -2.513 8.749 5.329 1.00 0.00 C ATOM 487 CD PRO A 34 -2.857 7.269 5.294 1.00 0.00 C ATOM 0 HA PRO A 34 -5.712 8.708 4.531 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.477 10.300 4.166 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -4.218 10.021 5.730 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.670 8.961 4.671 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -2.216 9.048 6.334 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.159 6.715 4.667 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -2.810 6.828 6.290 1.00 0.00 H new ATOM 495 N ALA A 35 -5.251 9.595 2.190 1.00 0.00 N ATOM 496 CA ALA A 35 -5.314 9.761 0.748 1.00 0.00 C ATOM 497 C ALA A 35 -3.969 10.284 0.239 1.00 0.00 C ATOM 498 O ALA A 35 -3.469 9.825 -0.787 1.00 0.00 O ATOM 499 CB ALA A 35 -6.474 10.694 0.392 1.00 0.00 C ATOM 0 H ALA A 35 -5.686 10.346 2.725 1.00 0.00 H new ATOM 0 HA ALA A 35 -5.502 8.805 0.260 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.522 10.819 -0.690 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.410 10.264 0.749 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.318 11.665 0.863 1.00 0.00 H new ATOM 505 N ASP A 36 -3.422 11.236 0.980 1.00 0.00 N ATOM 506 CA ASP A 36 -2.145 11.826 0.617 1.00 0.00 C ATOM 507 C ASP A 36 -1.041 10.779 0.776 1.00 0.00 C ATOM 508 O ASP A 36 0.116 11.035 0.444 1.00 0.00 O ATOM 509 CB ASP A 36 -1.807 13.011 1.524 1.00 0.00 C ATOM 510 CG ASP A 36 -2.467 14.334 1.131 1.00 0.00 C ATOM 511 OD1 ASP A 36 -3.605 14.360 0.641 1.00 0.00 O ATOM 512 OD2 ASP A 36 -1.752 15.386 1.350 1.00 0.00 O ATOM 0 H ASP A 36 -3.840 11.614 1.830 1.00 0.00 H new ATOM 0 HA ASP A 36 -2.214 12.170 -0.415 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -2.101 12.764 2.544 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -0.726 13.149 1.529 1.00 0.00 H new ATOM 518 N TRP A 37 -1.436 9.621 1.286 1.00 0.00 N ATOM 519 CA TRP A 37 -0.495 8.534 1.494 1.00 0.00 C ATOM 520 C TRP A 37 0.071 8.132 0.130 1.00 0.00 C ATOM 521 O TRP A 37 1.287 8.079 -0.050 1.00 0.00 O ATOM 522 CB TRP A 37 -1.156 7.370 2.234 1.00 0.00 C ATOM 523 CG TRP A 37 -0.236 6.167 2.450 1.00 0.00 C ATOM 524 CD1 TRP A 37 0.626 5.958 3.455 1.00 0.00 C ATOM 525 CD2 TRP A 37 -0.119 5.009 1.597 1.00 0.00 C ATOM 526 NE1 TRP A 37 1.286 4.755 3.313 1.00 0.00 N ATOM 527 CE2 TRP A 37 0.819 4.159 2.147 1.00 0.00 C ATOM 528 CE3 TRP A 37 -0.785 4.689 0.401 1.00 0.00 C ATOM 529 CZ2 TRP A 37 1.176 2.935 1.570 1.00 0.00 C ATOM 530 CZ3 TRP A 37 -0.416 3.463 -0.164 1.00 0.00 C ATOM 531 CH2 TRP A 37 0.526 2.596 0.377 1.00 0.00 C ATOM 0 H TRP A 37 -2.396 9.412 1.561 1.00 0.00 H new ATOM 0 HA TRP A 37 0.329 8.853 2.133 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -1.509 7.723 3.203 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -2.033 7.047 1.673 1.00 0.00 H new ATOM 0 HD1 TRP A 37 0.784 6.645 4.273 1.00 0.00 H new ATOM 0 HE1 TRP A 37 1.988 4.373 3.947 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -1.523 5.338 -0.046 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 1.913 2.287 2.021 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -0.897 3.170 -1.085 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.756 1.665 -0.120 1.00 0.00 H new ATOM 542 N VAL A 38 -0.837 7.858 -0.795 1.00 0.00 N ATOM 543 CA VAL A 38 -0.444 7.462 -2.136 1.00 0.00 C ATOM 544 C VAL A 38 0.729 6.484 -2.051 1.00 0.00 C ATOM 545 O VAL A 38 0.962 5.877 -1.006 1.00 0.00 O ATOM 546 CB VAL A 38 -0.129 8.702 -2.976 1.00 0.00 C ATOM 547 CG1 VAL A 38 -1.374 9.572 -3.157 1.00 0.00 C ATOM 548 CG2 VAL A 38 1.018 9.505 -2.359 1.00 0.00 C ATOM 0 H VAL A 38 -1.844 7.903 -0.642 1.00 0.00 H new ATOM 0 HA VAL A 38 -1.262 6.945 -2.637 1.00 0.00 H new ATOM 0 HB VAL A 38 0.191 8.367 -3.963 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.123 10.446 -3.757 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -2.150 8.996 -3.661 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -1.738 9.894 -2.181 1.00 0.00 H new ATOM 0 HG21 VAL A 38 1.222 10.381 -2.975 1.00 0.00 H new ATOM 0 HG22 VAL A 38 0.739 9.825 -1.355 1.00 0.00 H new ATOM 0 HG23 VAL A 38 1.911 8.882 -2.307 1.00 0.00 H new ATOM 558 N CYS A 39 1.438 6.361 -3.164 1.00 0.00 N ATOM 559 CA CYS A 39 2.581 5.466 -3.228 1.00 0.00 C ATOM 560 C CYS A 39 3.856 6.310 -3.158 1.00 0.00 C ATOM 561 O CYS A 39 4.215 6.980 -4.125 1.00 0.00 O ATOM 562 CB CYS A 39 2.545 4.590 -4.482 1.00 0.00 C ATOM 563 SG CYS A 39 4.087 3.663 -4.816 1.00 0.00 S ATOM 0 H CYS A 39 1.243 6.866 -4.028 1.00 0.00 H new ATOM 0 HA CYS A 39 2.555 4.778 -2.383 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.724 3.879 -4.388 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.324 5.221 -5.343 1.00 0.00 H new ATOM 0 HG CYS A 39 4.244 2.742 -3.912 1.00 0.00 H new ATOM 568 N PRO A 40 4.522 6.248 -1.974 1.00 0.00 N ATOM 569 CA PRO A 40 5.749 6.998 -1.765 1.00 0.00 C ATOM 570 C PRO A 40 6.922 6.346 -2.499 1.00 0.00 C ATOM 571 O PRO A 40 7.901 5.940 -1.874 1.00 0.00 O ATOM 572 CB PRO A 40 5.937 7.034 -0.257 1.00 0.00 C ATOM 573 CG PRO A 40 5.070 5.915 0.297 1.00 0.00 C ATOM 574 CD PRO A 40 4.126 5.466 -0.807 1.00 0.00 C ATOM 0 HA PRO A 40 5.698 8.009 -2.170 1.00 0.00 H new ATOM 0 HB2 PRO A 40 6.983 6.886 0.010 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.637 7.999 0.151 1.00 0.00 H new ATOM 0 HG2 PRO A 40 5.689 5.083 0.632 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.507 6.262 1.163 1.00 0.00 H new ATOM 0 HD2 PRO A 40 4.219 4.397 -0.997 1.00 0.00 H new ATOM 0 HD3 PRO A 40 3.086 5.653 -0.539 1.00 0.00 H new ATOM 582 N VAL A 41 6.785 6.264 -3.814 1.00 0.00 N ATOM 583 CA VAL A 41 7.821 5.668 -4.640 1.00 0.00 C ATOM 584 C VAL A 41 7.637 6.122 -6.089 1.00 0.00 C ATOM 585 O VAL A 41 8.610 6.428 -6.776 1.00 0.00 O ATOM 586 CB VAL A 41 7.803 4.146 -4.483 1.00 0.00 C ATOM 587 CG1 VAL A 41 6.902 3.725 -3.320 1.00 0.00 C ATOM 588 CG2 VAL A 41 7.373 3.466 -5.784 1.00 0.00 C ATOM 0 H VAL A 41 5.971 6.601 -4.328 1.00 0.00 H new ATOM 0 HA VAL A 41 8.807 6.003 -4.318 1.00 0.00 H new ATOM 0 HB VAL A 41 8.818 3.821 -4.255 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.907 2.639 -3.230 1.00 0.00 H new ATOM 0 HG12 VAL A 41 7.272 4.167 -2.395 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.884 4.069 -3.505 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.369 2.385 -5.645 1.00 0.00 H new ATOM 0 HG22 VAL A 41 6.372 3.801 -6.056 1.00 0.00 H new ATOM 0 HG23 VAL A 41 8.072 3.727 -6.579 1.00 0.00 H new ATOM 598 N CYS A 42 6.381 6.151 -6.512 1.00 0.00 N ATOM 599 CA CYS A 42 6.057 6.562 -7.867 1.00 0.00 C ATOM 600 C CYS A 42 5.133 7.779 -7.792 1.00 0.00 C ATOM 601 O CYS A 42 5.341 8.766 -8.496 1.00 0.00 O ATOM 602 CB CYS A 42 5.433 5.420 -8.671 1.00 0.00 C ATOM 603 SG CYS A 42 3.667 5.104 -8.312 1.00 0.00 S ATOM 0 H CYS A 42 5.576 5.896 -5.940 1.00 0.00 H new ATOM 0 HA CYS A 42 6.971 6.833 -8.396 1.00 0.00 H new ATOM 0 HB2 CYS A 42 5.539 5.642 -9.733 1.00 0.00 H new ATOM 0 HB3 CYS A 42 5.997 4.508 -8.478 1.00 0.00 H new ATOM 0 HG CYS A 42 3.551 4.588 -7.124 1.00 0.00 H new ATOM 608 N GLY A 43 4.131 7.668 -6.932 1.00 0.00 N ATOM 609 CA GLY A 43 3.174 8.747 -6.755 1.00 0.00 C ATOM 610 C GLY A 43 1.741 8.210 -6.733 1.00 0.00 C ATOM 611 O GLY A 43 0.921 8.653 -5.930 1.00 0.00 O ATOM 0 H GLY A 43 3.961 6.847 -6.350 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.383 9.274 -5.824 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.283 9.471 -7.563 1.00 0.00 H new ATOM 615 N ALA A 44 1.483 7.265 -7.625 1.00 0.00 N ATOM 616 CA ALA A 44 0.164 6.663 -7.718 1.00 0.00 C ATOM 617 C ALA A 44 -0.540 6.776 -6.364 1.00 0.00 C ATOM 618 O ALA A 44 0.077 6.568 -5.320 1.00 0.00 O ATOM 619 CB ALA A 44 0.296 5.213 -8.188 1.00 0.00 C ATOM 0 H ALA A 44 2.165 6.901 -8.290 1.00 0.00 H new ATOM 0 HA ALA A 44 -0.447 7.189 -8.452 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.694 4.762 -8.258 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.775 5.190 -9.167 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.901 4.653 -7.475 1.00 0.00 H new ATOM 625 N PRO A 45 -1.856 7.113 -6.426 1.00 0.00 N ATOM 626 CA PRO A 45 -2.650 7.256 -5.218 1.00 0.00 C ATOM 627 C PRO A 45 -2.993 5.889 -4.623 1.00 0.00 C ATOM 628 O PRO A 45 -2.860 4.865 -5.292 1.00 0.00 O ATOM 629 CB PRO A 45 -3.878 8.043 -5.645 1.00 0.00 C ATOM 630 CG PRO A 45 -3.953 7.910 -7.158 1.00 0.00 C ATOM 631 CD PRO A 45 -2.620 7.367 -7.644 1.00 0.00 C ATOM 0 HA PRO A 45 -2.116 7.777 -4.423 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -4.778 7.649 -5.173 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -3.794 9.089 -5.348 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -4.765 7.240 -7.443 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -4.162 8.877 -7.616 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -2.753 6.455 -8.226 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -2.111 8.084 -8.288 1.00 0.00 H new ATOM 639 N LYS A 46 -3.429 5.916 -3.372 1.00 0.00 N ATOM 640 CA LYS A 46 -3.792 4.692 -2.679 1.00 0.00 C ATOM 641 C LYS A 46 -4.964 4.028 -3.406 1.00 0.00 C ATOM 642 O LYS A 46 -5.204 2.833 -3.241 1.00 0.00 O ATOM 643 CB LYS A 46 -4.066 4.974 -1.200 1.00 0.00 C ATOM 644 CG LYS A 46 -5.476 5.533 -1.001 1.00 0.00 C ATOM 645 CD LYS A 46 -5.915 5.404 0.459 1.00 0.00 C ATOM 646 CE LYS A 46 -7.431 5.564 0.592 1.00 0.00 C ATOM 647 NZ LYS A 46 -7.789 6.989 0.767 1.00 0.00 N ATOM 0 H LYS A 46 -3.539 6.767 -2.820 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.963 3.984 -2.696 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -3.950 4.056 -0.623 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.332 5.684 -0.819 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.502 6.581 -1.301 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -6.177 5.000 -1.644 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -5.613 4.432 0.849 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -5.412 6.160 1.062 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -7.924 5.166 -0.295 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -7.790 4.986 1.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -8.821 7.079 0.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -7.334 7.358 1.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -7.464 7.533 -0.058 1.00 0.00 H new ATOM 660 N SER A 47 -5.661 4.832 -4.194 1.00 0.00 N ATOM 661 CA SER A 47 -6.802 4.338 -4.947 1.00 0.00 C ATOM 662 C SER A 47 -6.324 3.463 -6.107 1.00 0.00 C ATOM 663 O SER A 47 -7.129 2.810 -6.770 1.00 0.00 O ATOM 664 CB SER A 47 -7.658 5.493 -5.471 1.00 0.00 C ATOM 665 OG SER A 47 -8.743 5.032 -6.271 1.00 0.00 O ATOM 0 H SER A 47 -5.458 5.823 -4.328 1.00 0.00 H new ATOM 0 HA SER A 47 -7.419 3.738 -4.278 1.00 0.00 H new ATOM 0 HB2 SER A 47 -8.046 6.067 -4.630 1.00 0.00 H new ATOM 0 HB3 SER A 47 -7.036 6.168 -6.058 1.00 0.00 H new ATOM 0 HG SER A 47 -8.540 4.136 -6.613 1.00 0.00 H new ATOM 671 N GLU A 48 -5.016 3.477 -6.317 1.00 0.00 N ATOM 672 CA GLU A 48 -4.421 2.692 -7.386 1.00 0.00 C ATOM 673 C GLU A 48 -3.670 1.491 -6.808 1.00 0.00 C ATOM 674 O GLU A 48 -2.634 1.089 -7.336 1.00 0.00 O ATOM 675 CB GLU A 48 -3.496 3.553 -8.249 1.00 0.00 C ATOM 676 CG GLU A 48 -4.269 4.698 -8.907 1.00 0.00 C ATOM 677 CD GLU A 48 -3.515 5.241 -10.122 1.00 0.00 C ATOM 678 OE1 GLU A 48 -2.757 4.499 -10.765 1.00 0.00 O ATOM 679 OE2 GLU A 48 -3.739 6.483 -10.392 1.00 0.00 O ATOM 0 H GLU A 48 -4.351 4.019 -5.765 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.221 2.321 -8.027 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.692 3.958 -7.634 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -3.030 2.935 -9.017 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -5.255 4.347 -9.213 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.426 5.499 -8.184 1.00 0.00 H new ATOM 687 N PHE A 49 -4.222 0.951 -5.731 1.00 0.00 N ATOM 688 CA PHE A 49 -3.617 -0.196 -5.075 1.00 0.00 C ATOM 689 C PHE A 49 -4.567 -1.395 -5.081 1.00 0.00 C ATOM 690 O PHE A 49 -5.748 -1.257 -4.765 1.00 0.00 O ATOM 691 CB PHE A 49 -3.338 0.212 -3.627 1.00 0.00 C ATOM 692 CG PHE A 49 -1.935 0.777 -3.399 1.00 0.00 C ATOM 693 CD1 PHE A 49 -1.664 2.072 -3.715 1.00 0.00 C ATOM 694 CD2 PHE A 49 -0.959 -0.015 -2.880 1.00 0.00 C ATOM 695 CE1 PHE A 49 -0.362 2.597 -3.503 1.00 0.00 C ATOM 696 CE2 PHE A 49 0.343 0.510 -2.668 1.00 0.00 C ATOM 697 CZ PHE A 49 0.614 1.805 -2.984 1.00 0.00 C ATOM 0 H PHE A 49 -5.082 1.287 -5.296 1.00 0.00 H new ATOM 0 HA PHE A 49 -2.706 -0.486 -5.598 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -4.073 0.957 -3.322 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -3.478 -0.656 -2.982 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -2.439 2.701 -4.127 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -1.174 -1.043 -2.629 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -0.147 3.625 -3.754 1.00 0.00 H new ATOM 0 HE2 PHE A 49 1.118 -0.119 -2.256 1.00 0.00 H new ATOM 0 HZ PHE A 49 1.604 2.204 -2.823 1.00 0.00 H new ATOM 707 N GLU A 50 -4.017 -2.544 -5.445 1.00 0.00 N ATOM 708 CA GLU A 50 -4.801 -3.766 -5.496 1.00 0.00 C ATOM 709 C GLU A 50 -4.094 -4.883 -4.726 1.00 0.00 C ATOM 710 O GLU A 50 -2.870 -4.989 -4.764 1.00 0.00 O ATOM 711 CB GLU A 50 -5.071 -4.184 -6.943 1.00 0.00 C ATOM 712 CG GLU A 50 -5.590 -5.621 -7.011 1.00 0.00 C ATOM 713 CD GLU A 50 -6.503 -5.818 -8.223 1.00 0.00 C ATOM 714 OE1 GLU A 50 -7.253 -4.901 -8.590 1.00 0.00 O ATOM 715 OE2 GLU A 50 -6.414 -6.973 -8.791 1.00 0.00 O ATOM 0 H GLU A 50 -3.038 -2.654 -5.707 1.00 0.00 H new ATOM 0 HA GLU A 50 -5.764 -3.577 -5.021 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -5.800 -3.509 -7.390 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.155 -4.096 -7.527 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -4.749 -6.313 -7.068 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -6.136 -5.858 -6.098 1.00 0.00 H new ATOM 723 N ALA A 51 -4.897 -5.687 -4.044 1.00 0.00 N ATOM 724 CA ALA A 51 -4.364 -6.792 -3.266 1.00 0.00 C ATOM 725 C ALA A 51 -3.642 -7.767 -4.199 1.00 0.00 C ATOM 726 O ALA A 51 -4.181 -8.155 -5.234 1.00 0.00 O ATOM 727 CB ALA A 51 -5.497 -7.463 -2.487 1.00 0.00 C ATOM 0 H ALA A 51 -5.912 -5.595 -4.014 1.00 0.00 H new ATOM 0 HA ALA A 51 -3.637 -6.432 -2.538 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -5.096 -8.292 -1.904 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -5.958 -6.737 -1.817 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -6.245 -7.839 -3.185 1.00 0.00 H new ATOM 733 N ALA A 52 -2.433 -8.134 -3.799 1.00 0.00 N ATOM 734 CA ALA A 52 -1.632 -9.055 -4.587 1.00 0.00 C ATOM 735 C ALA A 52 -2.204 -10.467 -4.449 1.00 0.00 C ATOM 736 O ALA A 52 -1.824 -11.209 -3.544 1.00 0.00 O ATOM 737 CB ALA A 52 -0.171 -8.971 -4.141 1.00 0.00 C ATOM 0 H ALA A 52 -1.989 -7.810 -2.940 1.00 0.00 H new ATOM 0 HA ALA A 52 -1.666 -8.787 -5.643 1.00 0.00 H new ATOM 0 HB1 ALA A 52 0.430 -9.662 -4.732 1.00 0.00 H new ATOM 0 HB2 ALA A 52 0.196 -7.955 -4.286 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -0.097 -9.236 -3.086 1.00 0.00 H new