USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 207 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 13 GLN : amide:sc= -0.0845 K(o=0.7,f=-1.3) USER MOD Set 1.2: A 29 THR OG1 : rot 156:sc= 0.785 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 63:sc= 0.653 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 23 SER OG : rot -38:sc= 0.193 USER MOD Single : A 24 TYR OH : rot -161:sc= 0.0625 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 19.309 20.363 29.964 1.00 20.00 N ATOM 33 CA CYS A 3 20.461 20.786 29.172 1.00 20.00 C ATOM 34 C CYS A 3 21.340 21.763 29.970 1.00 20.00 C ATOM 35 O CYS A 3 22.560 21.610 30.005 1.00 20.00 O ATOM 36 CB CYS A 3 19.977 21.409 27.856 1.00 20.00 C ATOM 37 SG CYS A 3 21.190 21.397 26.507 1.00 20.00 S ATOM 0 HA CYS A 3 21.076 19.917 28.937 1.00 20.00 H new ATOM 0 HB2 CYS A 3 19.085 20.876 27.526 1.00 20.00 H new ATOM 0 HB3 CYS A 3 19.680 22.440 28.048 1.00 20.00 H new ATOM 42 N VAL A 4 20.708 22.737 30.643 1.00 20.00 N ATOM 43 CA VAL A 4 21.368 23.763 31.450 1.00 20.00 C ATOM 44 C VAL A 4 21.957 23.171 32.741 1.00 20.00 C ATOM 45 O VAL A 4 23.048 23.584 33.136 1.00 20.00 O ATOM 46 CB VAL A 4 20.380 24.913 31.756 1.00 20.00 C ATOM 47 CG1 VAL A 4 21.026 26.010 32.618 1.00 20.00 C ATOM 48 CG2 VAL A 4 19.845 25.569 30.469 1.00 20.00 C ATOM 0 H VAL A 4 19.692 22.831 30.637 1.00 20.00 H new ATOM 0 HA VAL A 4 22.202 24.168 30.877 1.00 20.00 H new ATOM 0 HB VAL A 4 19.556 24.455 32.303 1.00 20.00 H new ATOM 0 HG11 VAL A 4 20.298 26.798 32.809 1.00 20.00 H new ATOM 0 HG12 VAL A 4 21.355 25.582 33.565 1.00 20.00 H new ATOM 0 HG13 VAL A 4 21.884 26.429 32.092 1.00 20.00 H new ATOM 0 HG21 VAL A 4 19.155 26.371 30.729 1.00 20.00 H new ATOM 0 HG22 VAL A 4 20.677 25.978 29.896 1.00 20.00 H new ATOM 0 HG23 VAL A 4 19.324 24.822 29.870 1.00 20.00 H new ATOM 58 N SER A 5 21.271 22.213 33.392 1.00 20.00 N ATOM 59 CA SER A 5 21.735 21.609 34.644 1.00 20.00 C ATOM 60 C SER A 5 23.002 20.765 34.459 1.00 20.00 C ATOM 61 O SER A 5 23.840 20.720 35.359 1.00 20.00 O ATOM 62 CB SER A 5 20.620 20.780 35.298 1.00 20.00 C ATOM 63 OG SER A 5 20.328 19.600 34.583 1.00 20.00 O ATOM 0 H SER A 5 20.381 21.840 33.061 1.00 20.00 H new ATOM 0 HA SER A 5 21.998 22.431 35.310 1.00 20.00 H new ATOM 0 HB2 SER A 5 20.915 20.520 36.315 1.00 20.00 H new ATOM 0 HB3 SER A 5 19.718 21.387 35.373 1.00 20.00 H new ATOM 0 HG SER A 5 19.614 19.108 35.041 1.00 20.00 H new ATOM 69 N LYS A 6 23.153 20.143 33.282 1.00 20.00 N ATOM 70 CA LYS A 6 24.347 19.430 32.828 1.00 20.00 C ATOM 71 C LYS A 6 25.511 20.367 32.440 1.00 20.00 C ATOM 72 O LYS A 6 26.595 19.878 32.125 1.00 20.00 O ATOM 73 CB LYS A 6 23.951 18.527 31.646 1.00 20.00 C ATOM 74 CG LYS A 6 23.186 17.259 32.058 1.00 20.00 C ATOM 75 CD LYS A 6 24.112 16.231 32.727 1.00 20.00 C ATOM 76 CE LYS A 6 23.449 14.860 32.889 1.00 20.00 C ATOM 77 NZ LYS A 6 22.383 14.881 33.905 1.00 20.00 N ATOM 0 H LYS A 6 22.406 20.125 32.588 1.00 20.00 H new ATOM 0 HA LYS A 6 24.722 18.834 33.660 1.00 20.00 H new ATOM 0 HB2 LYS A 6 23.336 19.101 30.953 1.00 20.00 H new ATOM 0 HB3 LYS A 6 24.852 18.236 31.106 1.00 20.00 H new ATOM 0 HG2 LYS A 6 22.382 17.525 32.744 1.00 20.00 H new ATOM 0 HG3 LYS A 6 22.721 16.813 31.179 1.00 20.00 H new ATOM 0 HD2 LYS A 6 25.019 16.124 32.133 1.00 20.00 H new ATOM 0 HD3 LYS A 6 24.414 16.603 33.706 1.00 20.00 H new ATOM 0 HE2 LYS A 6 23.033 14.543 31.933 1.00 20.00 H new ATOM 0 HE3 LYS A 6 24.202 14.123 33.169 1.00 20.00 H new ATOM 0 HZ1 LYS A 6 21.960 13.934 33.984 1.00 20.00 H new ATOM 0 HZ2 LYS A 6 22.784 15.159 34.823 1.00 20.00 H new ATOM 0 HZ3 LYS A 6 21.651 15.565 33.626 1.00 20.00 H new ATOM 91 N GLY A 7 25.316 21.694 32.485 1.00 20.00 N ATOM 92 CA GLY A 7 26.347 22.710 32.274 1.00 20.00 C ATOM 93 C GLY A 7 26.434 23.240 30.839 1.00 20.00 C ATOM 94 O GLY A 7 27.203 24.169 30.591 1.00 20.00 O ATOM 0 H GLY A 7 24.400 22.099 32.677 1.00 20.00 H new ATOM 0 HA2 GLY A 7 26.157 23.547 32.946 1.00 20.00 H new ATOM 0 HA3 GLY A 7 27.314 22.291 32.552 1.00 20.00 H new ATOM 98 N PHE A 8 25.655 22.675 29.906 1.00 20.00 N ATOM 99 CA PHE A 8 25.538 23.143 28.528 1.00 20.00 C ATOM 100 C PHE A 8 24.610 24.365 28.434 1.00 20.00 C ATOM 101 O PHE A 8 24.148 24.899 29.444 1.00 20.00 O ATOM 102 CB PHE A 8 25.030 21.994 27.643 1.00 20.00 C ATOM 103 CG PHE A 8 25.864 20.734 27.715 1.00 20.00 C ATOM 104 CD1 PHE A 8 25.406 19.618 28.435 1.00 20.00 C ATOM 105 CD2 PHE A 8 27.092 20.674 27.037 1.00 20.00 C ATOM 106 CE1 PHE A 8 26.155 18.429 28.446 1.00 20.00 C ATOM 107 CE2 PHE A 8 27.839 19.483 27.041 1.00 20.00 C ATOM 108 CZ PHE A 8 27.368 18.358 27.741 1.00 20.00 C ATOM 0 H PHE A 8 25.075 21.858 30.100 1.00 20.00 H new ATOM 0 HA PHE A 8 26.520 23.457 28.175 1.00 20.00 H new ATOM 0 HB2 PHE A 8 24.006 21.755 27.931 1.00 20.00 H new ATOM 0 HB3 PHE A 8 24.998 22.335 26.608 1.00 20.00 H new ATOM 0 HD1 PHE A 8 24.476 19.674 28.981 1.00 20.00 H new ATOM 0 HD2 PHE A 8 27.463 21.542 26.513 1.00 20.00 H new ATOM 0 HE1 PHE A 8 25.798 17.571 28.996 1.00 20.00 H new ATOM 0 HE2 PHE A 8 28.776 19.432 26.506 1.00 20.00 H new ATOM 0 HZ PHE A 8 27.938 17.441 27.737 1.00 20.00 H new ATOM 118 N GLY A 9 24.343 24.800 27.198 1.00 20.00 N ATOM 119 CA GLY A 9 23.365 25.826 26.862 1.00 20.00 C ATOM 120 C GLY A 9 22.387 25.339 25.794 1.00 20.00 C ATOM 121 O GLY A 9 22.422 24.181 25.381 1.00 20.00 O ATOM 0 H GLY A 9 24.823 24.430 26.378 1.00 20.00 H new ATOM 0 HA2 GLY A 9 22.814 26.112 27.758 1.00 20.00 H new ATOM 0 HA3 GLY A 9 23.880 26.718 26.506 1.00 20.00 H new ATOM 125 N CYS A 10 21.500 26.242 25.364 1.00 20.00 N ATOM 126 CA CYS A 10 20.485 25.998 24.346 1.00 20.00 C ATOM 127 C CYS A 10 20.485 27.179 23.374 1.00 20.00 C ATOM 128 O CYS A 10 19.765 28.160 23.567 1.00 20.00 O ATOM 129 CB CYS A 10 19.125 25.739 25.010 1.00 20.00 C ATOM 130 SG CYS A 10 19.097 24.187 25.944 1.00 20.00 S ATOM 0 H CYS A 10 21.472 27.194 25.730 1.00 20.00 H new ATOM 0 HA CYS A 10 20.706 25.100 23.769 1.00 20.00 H new ATOM 0 HB2 CYS A 10 18.887 26.566 25.678 1.00 20.00 H new ATOM 0 HB3 CYS A 10 18.349 25.713 24.245 1.00 20.00 H new ATOM 135 N LEU A 11 21.329 27.067 22.337 1.00 20.00 N ATOM 136 CA LEU A 11 21.499 28.044 21.263 1.00 20.00 C ATOM 137 C LEU A 11 20.180 28.274 20.499 1.00 20.00 C ATOM 138 O LEU A 11 19.272 27.445 20.575 1.00 20.00 O ATOM 139 CB LEU A 11 22.600 27.543 20.299 1.00 20.00 C ATOM 140 CG LEU A 11 24.064 27.826 20.691 1.00 20.00 C ATOM 141 CD1 LEU A 11 24.356 29.301 21.004 1.00 20.00 C ATOM 142 CD2 LEU A 11 24.541 26.942 21.853 1.00 20.00 C ATOM 0 H LEU A 11 21.936 26.255 22.224 1.00 20.00 H new ATOM 0 HA LEU A 11 21.794 28.999 21.698 1.00 20.00 H new ATOM 0 HB2 LEU A 11 22.484 26.465 20.185 1.00 20.00 H new ATOM 0 HB3 LEU A 11 22.420 27.989 19.321 1.00 20.00 H new ATOM 0 HG LEU A 11 24.633 27.571 19.797 1.00 20.00 H new ATOM 0 HD11 LEU A 11 25.407 29.415 21.271 1.00 20.00 H new ATOM 0 HD12 LEU A 11 24.136 29.910 20.127 1.00 20.00 H new ATOM 0 HD13 LEU A 11 23.733 29.626 21.837 1.00 20.00 H new ATOM 0 HD21 LEU A 11 25.578 27.181 22.090 1.00 20.00 H new ATOM 0 HD22 LEU A 11 23.918 27.124 22.728 1.00 20.00 H new ATOM 0 HD23 LEU A 11 24.467 25.893 21.566 1.00 20.00 H new ATOM 154 N PRO A 12 20.056 29.383 19.742 1.00 20.00 N ATOM 155 CA PRO A 12 18.862 29.664 18.956 1.00 20.00 C ATOM 156 C PRO A 12 18.775 28.743 17.730 1.00 20.00 C ATOM 157 O PRO A 12 19.749 28.098 17.332 1.00 20.00 O ATOM 158 CB PRO A 12 18.963 31.148 18.586 1.00 20.00 C ATOM 159 CG PRO A 12 20.466 31.399 18.528 1.00 20.00 C ATOM 160 CD PRO A 12 21.037 30.448 19.581 1.00 20.00 C ATOM 0 HA PRO A 12 17.944 29.469 19.510 1.00 20.00 H new ATOM 0 HB2 PRO A 12 18.484 31.357 17.629 1.00 20.00 H new ATOM 0 HB3 PRO A 12 18.479 31.781 19.330 1.00 20.00 H new ATOM 0 HG2 PRO A 12 20.869 31.187 17.538 1.00 20.00 H new ATOM 0 HG3 PRO A 12 20.707 32.438 18.755 1.00 20.00 H new ATOM 0 HD2 PRO A 12 21.999 30.046 19.262 1.00 20.00 H new ATOM 0 HD3 PRO A 12 21.206 30.968 20.524 1.00 20.00 H new ATOM 168 N GLN A 13 17.580 28.709 17.130 1.00 20.00 N ATOM 169 CA GLN A 13 17.201 27.833 16.020 1.00 20.00 C ATOM 170 C GLN A 13 17.833 28.245 14.675 1.00 20.00 C ATOM 171 O GLN A 13 17.544 27.633 13.645 1.00 20.00 O ATOM 172 CB GLN A 13 15.665 27.785 15.922 1.00 20.00 C ATOM 173 CG GLN A 13 15.008 27.094 17.131 1.00 20.00 C ATOM 174 CD GLN A 13 14.967 27.945 18.402 1.00 20.00 C ATOM 175 OE1 GLN A 13 15.658 27.655 19.375 1.00 20.00 O ATOM 176 NE2 GLN A 13 14.153 28.999 18.415 1.00 20.00 N ATOM 0 H GLN A 13 16.817 29.320 17.420 1.00 20.00 H new ATOM 0 HA GLN A 13 17.593 26.838 16.232 1.00 20.00 H new ATOM 0 HB2 GLN A 13 15.280 28.801 15.837 1.00 20.00 H new ATOM 0 HB3 GLN A 13 15.381 27.259 15.011 1.00 20.00 H new ATOM 0 HG2 GLN A 13 13.989 26.813 16.864 1.00 20.00 H new ATOM 0 HG3 GLN A 13 15.548 26.171 17.344 1.00 20.00 H new ATOM 0 HE21 GLN A 13 13.589 29.218 17.594 1.00 20.00 H new ATOM 0 HE22 GLN A 13 14.093 29.587 19.246 1.00 20.00 H new ATOM 185 N SER A 14 18.704 29.264 14.695 1.00 20.00 N ATOM 186 CA SER A 14 19.444 29.807 13.558 1.00 20.00 C ATOM 187 C SER A 14 20.969 29.633 13.672 1.00 20.00 C ATOM 188 O SER A 14 21.671 29.984 12.723 1.00 20.00 O ATOM 189 CB SER A 14 19.074 31.288 13.389 1.00 20.00 C ATOM 190 OG SER A 14 19.414 32.042 14.538 1.00 20.00 O ATOM 0 H SER A 14 18.920 29.758 15.561 1.00 20.00 H new ATOM 0 HA SER A 14 19.154 29.237 12.675 1.00 20.00 H new ATOM 0 HB2 SER A 14 19.589 31.696 12.519 1.00 20.00 H new ATOM 0 HB3 SER A 14 18.005 31.377 13.197 1.00 20.00 H new ATOM 0 HG SER A 14 20.385 32.016 14.671 1.00 20.00 H new ATOM 196 N ASP A 15 21.486 29.104 14.797 1.00 20.00 N ATOM 197 CA ASP A 15 22.925 29.002 15.065 1.00 20.00 C ATOM 198 C ASP A 15 23.369 27.629 15.585 1.00 20.00 C ATOM 199 O ASP A 15 24.515 27.266 15.333 1.00 20.00 O ATOM 200 CB ASP A 15 23.357 30.100 16.049 1.00 20.00 C ATOM 201 CG ASP A 15 23.268 31.497 15.427 1.00 20.00 C ATOM 202 OD1 ASP A 15 22.164 32.086 15.462 1.00 20.00 O ATOM 203 OD2 ASP A 15 24.310 31.956 14.908 1.00 20.00 O ATOM 0 H ASP A 15 20.907 28.733 15.550 1.00 20.00 H new ATOM 0 HA ASP A 15 23.420 29.136 14.103 1.00 20.00 H new ATOM 0 HB2 ASP A 15 22.727 30.058 16.938 1.00 20.00 H new ATOM 0 HB3 ASP A 15 24.380 29.913 16.374 1.00 20.00 H new ATOM 208 N CYS A 16 22.495 26.870 16.267 1.00 20.00 N ATOM 209 CA CYS A 16 22.729 25.518 16.779 1.00 20.00 C ATOM 210 C CYS A 16 23.107 24.561 15.627 1.00 20.00 C ATOM 211 O CYS A 16 22.225 24.216 14.837 1.00 20.00 O ATOM 212 CB CYS A 16 21.450 25.077 17.519 1.00 20.00 C ATOM 213 SG CYS A 16 21.278 23.342 18.044 1.00 20.00 S ATOM 0 H CYS A 16 21.557 27.205 16.485 1.00 20.00 H new ATOM 0 HA CYS A 16 23.569 25.498 17.473 1.00 20.00 H new ATOM 0 HB2 CYS A 16 21.355 25.699 18.409 1.00 20.00 H new ATOM 0 HB3 CYS A 16 20.602 25.310 16.875 1.00 20.00 H new ATOM 218 N PRO A 17 24.385 24.140 15.484 1.00 20.00 N ATOM 219 CA PRO A 17 24.810 23.273 14.388 1.00 20.00 C ATOM 220 C PRO A 17 24.384 21.820 14.630 1.00 20.00 C ATOM 221 O PRO A 17 24.218 21.389 15.772 1.00 20.00 O ATOM 222 CB PRO A 17 26.335 23.399 14.344 1.00 20.00 C ATOM 223 CG PRO A 17 26.701 23.625 15.807 1.00 20.00 C ATOM 224 CD PRO A 17 25.525 24.440 16.347 1.00 20.00 C ATOM 0 HA PRO A 17 24.351 23.565 13.443 1.00 20.00 H new ATOM 0 HB2 PRO A 17 26.803 22.499 13.945 1.00 20.00 H new ATOM 0 HB3 PRO A 17 26.654 24.230 13.715 1.00 20.00 H new ATOM 0 HG2 PRO A 17 26.816 22.682 16.342 1.00 20.00 H new ATOM 0 HG3 PRO A 17 27.643 24.165 15.906 1.00 20.00 H new ATOM 0 HD2 PRO A 17 25.310 24.173 17.382 1.00 20.00 H new ATOM 0 HD3 PRO A 17 25.752 25.506 16.334 1.00 20.00 H new ATOM 232 N GLN A 18 24.256 21.048 13.543 1.00 20.00 N ATOM 233 CA GLN A 18 23.870 19.639 13.609 1.00 20.00 C ATOM 234 C GLN A 18 24.957 18.756 14.251 1.00 20.00 C ATOM 235 O GLN A 18 24.652 17.652 14.698 1.00 20.00 O ATOM 236 CB GLN A 18 23.503 19.122 12.208 1.00 20.00 C ATOM 237 CG GLN A 18 22.289 19.862 11.618 1.00 20.00 C ATOM 238 CD GLN A 18 21.782 19.268 10.301 1.00 20.00 C ATOM 239 OE1 GLN A 18 22.493 18.557 9.594 1.00 20.00 O ATOM 240 NE2 GLN A 18 20.532 19.568 9.955 1.00 20.00 N ATOM 0 H GLN A 18 24.418 21.386 12.594 1.00 20.00 H new ATOM 0 HA GLN A 18 22.995 19.574 14.255 1.00 20.00 H new ATOM 0 HB2 GLN A 18 24.358 19.241 11.543 1.00 20.00 H new ATOM 0 HB3 GLN A 18 23.286 18.055 12.261 1.00 20.00 H new ATOM 0 HG2 GLN A 18 21.479 19.850 12.347 1.00 20.00 H new ATOM 0 HG3 GLN A 18 22.556 20.906 11.456 1.00 20.00 H new ATOM 0 HE21 GLN A 18 19.963 20.160 10.560 1.00 20.00 H new ATOM 0 HE22 GLN A 18 20.143 19.205 9.085 1.00 20.00 H new ATOM 249 N GLU A 19 26.205 19.242 14.330 1.00 20.00 N ATOM 250 CA GLU A 19 27.330 18.556 14.963 1.00 20.00 C ATOM 251 C GLU A 19 27.278 18.631 16.498 1.00 20.00 C ATOM 252 O GLU A 19 27.701 17.679 17.155 1.00 20.00 O ATOM 253 CB GLU A 19 28.645 19.172 14.460 1.00 20.00 C ATOM 254 CG GLU A 19 28.887 18.905 12.967 1.00 20.00 C ATOM 255 CD GLU A 19 30.210 19.514 12.507 1.00 20.00 C ATOM 256 OE1 GLU A 19 30.210 20.725 12.192 1.00 20.00 O ATOM 257 OE2 GLU A 19 31.215 18.769 12.486 1.00 20.00 O ATOM 0 H GLU A 19 26.462 20.150 13.942 1.00 20.00 H new ATOM 0 HA GLU A 19 27.270 17.502 14.690 1.00 20.00 H new ATOM 0 HB2 GLU A 19 28.629 20.248 14.635 1.00 20.00 H new ATOM 0 HB3 GLU A 19 29.476 18.767 15.037 1.00 20.00 H new ATOM 0 HG2 GLU A 19 28.894 17.831 12.783 1.00 20.00 H new ATOM 0 HG3 GLU A 19 28.068 19.323 12.382 1.00 20.00 H new ATOM 264 N ALA A 20 26.767 19.736 17.069 1.00 20.00 N ATOM 265 CA ALA A 20 26.726 19.965 18.515 1.00 20.00 C ATOM 266 C ALA A 20 25.507 19.338 19.214 1.00 20.00 C ATOM 267 O ALA A 20 25.446 19.368 20.443 1.00 20.00 O ATOM 268 CB ALA A 20 26.781 21.471 18.796 1.00 20.00 C ATOM 0 H ALA A 20 26.367 20.502 16.528 1.00 20.00 H new ATOM 0 HA ALA A 20 27.598 19.464 18.934 1.00 20.00 H new ATOM 0 HB1 ALA A 20 26.750 21.642 19.872 1.00 20.00 H new ATOM 0 HB2 ALA A 20 27.704 21.884 18.389 1.00 20.00 H new ATOM 0 HB3 ALA A 20 25.927 21.960 18.327 1.00 20.00 H new ATOM 274 N ARG A 21 24.553 18.761 18.465 1.00 20.00 N ATOM 275 CA ARG A 21 23.353 18.113 19.002 1.00 20.00 C ATOM 276 C ARG A 21 23.737 16.996 19.980 1.00 20.00 C ATOM 277 O ARG A 21 24.405 16.035 19.594 1.00 20.00 O ATOM 278 CB ARG A 21 22.495 17.545 17.862 1.00 20.00 C ATOM 279 CG ARG A 21 21.925 18.637 16.946 1.00 20.00 C ATOM 280 CD ARG A 21 20.956 18.071 15.901 1.00 20.00 C ATOM 281 NE ARG A 21 21.646 17.285 14.872 1.00 20.00 N ATOM 282 CZ ARG A 21 21.703 15.952 14.746 1.00 20.00 C ATOM 283 NH1 ARG A 21 21.108 15.129 15.612 1.00 20.00 N ATOM 284 NH2 ARG A 21 22.380 15.424 13.726 1.00 20.00 N ATOM 0 H ARG A 21 24.599 18.733 17.446 1.00 20.00 H new ATOM 0 HA ARG A 21 22.771 18.862 19.539 1.00 20.00 H new ATOM 0 HB2 ARG A 21 23.097 16.857 17.268 1.00 20.00 H new ATOM 0 HB3 ARG A 21 21.674 16.967 18.285 1.00 20.00 H new ATOM 0 HG2 ARG A 21 21.409 19.383 17.551 1.00 20.00 H new ATOM 0 HG3 ARG A 21 22.744 19.148 16.440 1.00 20.00 H new ATOM 0 HD2 ARG A 21 20.215 17.445 16.397 1.00 20.00 H new ATOM 0 HD3 ARG A 21 20.416 18.891 15.428 1.00 20.00 H new ATOM 0 HE ARG A 21 22.146 17.821 14.163 1.00 20.00 H new ATOM 0 HH11 ARG A 21 20.588 15.510 16.403 1.00 20.00 H new ATOM 0 HH12 ARG A 21 21.173 14.119 15.483 1.00 20.00 H new ATOM 0 HH21 ARG A 21 22.846 16.033 13.054 1.00 20.00 H new ATOM 0 HH22 ARG A 21 22.432 14.411 13.618 1.00 20.00 H new ATOM 298 N LEU A 22 23.329 17.134 21.250 1.00 20.00 N ATOM 299 CA LEU A 22 23.550 16.127 22.284 1.00 20.00 C ATOM 300 C LEU A 22 22.584 14.945 22.107 1.00 20.00 C ATOM 301 O LEU A 22 21.670 14.980 21.280 1.00 20.00 O ATOM 302 CB LEU A 22 23.423 16.790 23.669 1.00 20.00 C ATOM 303 CG LEU A 22 24.639 17.686 23.993 1.00 20.00 C ATOM 304 CD1 LEU A 22 24.301 18.670 25.114 1.00 20.00 C ATOM 305 CD2 LEU A 22 25.870 16.865 24.413 1.00 20.00 C ATOM 0 H LEU A 22 22.832 17.959 21.586 1.00 20.00 H new ATOM 0 HA LEU A 22 24.556 15.718 22.196 1.00 20.00 H new ATOM 0 HB2 LEU A 22 22.512 17.388 23.703 1.00 20.00 H new ATOM 0 HB3 LEU A 22 23.327 16.019 24.433 1.00 20.00 H new ATOM 0 HG LEU A 22 24.878 18.227 23.077 1.00 20.00 H new ATOM 0 HD11 LEU A 22 25.171 19.292 25.327 1.00 20.00 H new ATOM 0 HD12 LEU A 22 23.470 19.303 24.804 1.00 20.00 H new ATOM 0 HD13 LEU A 22 24.022 18.118 26.011 1.00 20.00 H new ATOM 0 HD21 LEU A 22 26.699 17.538 24.631 1.00 20.00 H new ATOM 0 HD22 LEU A 22 25.632 16.282 25.303 1.00 20.00 H new ATOM 0 HD23 LEU A 22 26.152 16.192 23.603 1.00 20.00 H new ATOM 317 N SER A 23 22.798 13.883 22.894 1.00 20.00 N ATOM 318 CA SER A 23 22.026 12.638 22.849 1.00 20.00 C ATOM 319 C SER A 23 20.583 12.795 23.376 1.00 20.00 C ATOM 320 O SER A 23 19.807 11.841 23.332 1.00 20.00 O ATOM 321 CB SER A 23 22.798 11.569 23.635 1.00 20.00 C ATOM 322 OG SER A 23 22.295 10.277 23.375 1.00 20.00 O ATOM 0 H SER A 23 23.535 13.867 23.599 1.00 20.00 H new ATOM 0 HA SER A 23 21.914 12.338 21.807 1.00 20.00 H new ATOM 0 HB2 SER A 23 23.854 11.611 23.368 1.00 20.00 H new ATOM 0 HB3 SER A 23 22.730 11.780 24.702 1.00 20.00 H new ATOM 0 HG SER A 23 21.318 10.315 23.302 1.00 20.00 H new ATOM 328 N TYR A 24 20.213 13.991 23.860 1.00 20.00 N ATOM 329 CA TYR A 24 18.949 14.294 24.517 1.00 20.00 C ATOM 330 C TYR A 24 18.463 15.710 24.175 1.00 20.00 C ATOM 331 O TYR A 24 19.240 16.554 23.724 1.00 20.00 O ATOM 332 CB TYR A 24 19.135 14.130 26.034 1.00 20.00 C ATOM 333 CG TYR A 24 20.062 15.147 26.687 1.00 20.00 C ATOM 334 CD1 TYR A 24 19.519 16.161 27.502 1.00 20.00 C ATOM 335 CD2 TYR A 24 21.458 15.085 26.490 1.00 20.00 C ATOM 336 CE1 TYR A 24 20.361 17.100 28.119 1.00 20.00 C ATOM 337 CE2 TYR A 24 22.306 16.012 27.116 1.00 20.00 C ATOM 338 CZ TYR A 24 21.761 17.024 27.932 1.00 20.00 C ATOM 339 OH TYR A 24 22.583 17.919 28.542 1.00 20.00 O ATOM 0 H TYR A 24 20.822 14.807 23.797 1.00 20.00 H new ATOM 0 HA TYR A 24 18.184 13.603 24.161 1.00 20.00 H new ATOM 0 HB2 TYR A 24 18.158 14.193 26.513 1.00 20.00 H new ATOM 0 HB3 TYR A 24 19.522 13.130 26.231 1.00 20.00 H new ATOM 0 HD1 TYR A 24 18.451 16.216 27.652 1.00 20.00 H new ATOM 0 HD2 TYR A 24 21.877 14.319 25.854 1.00 20.00 H new ATOM 0 HE1 TYR A 24 19.940 17.880 28.736 1.00 20.00 H new ATOM 0 HE2 TYR A 24 23.375 15.950 26.973 1.00 20.00 H new ATOM 0 HH TYR A 24 23.452 17.927 28.089 1.00 20.00 H new ATOM 349 N GLY A 25 17.173 15.964 24.432 1.00 20.00 N ATOM 350 CA GLY A 25 16.498 17.234 24.199 1.00 20.00 C ATOM 351 C GLY A 25 16.112 17.890 25.523 1.00 20.00 C ATOM 352 O GLY A 25 14.949 17.828 25.924 1.00 20.00 O ATOM 0 H GLY A 25 16.551 15.257 24.824 1.00 20.00 H new ATOM 0 HA2 GLY A 25 17.150 17.900 23.634 1.00 20.00 H new ATOM 0 HA3 GLY A 25 15.606 17.072 23.594 1.00 20.00 H new ATOM 356 N GLY A 26 17.093 18.509 26.195 1.00 20.00 N ATOM 357 CA GLY A 26 16.949 19.093 27.527 1.00 20.00 C ATOM 358 C GLY A 26 16.380 20.520 27.567 1.00 20.00 C ATOM 359 O GLY A 26 16.337 21.114 28.644 1.00 20.00 O ATOM 0 H GLY A 26 18.032 18.618 25.813 1.00 20.00 H new ATOM 0 HA2 GLY A 26 16.302 18.446 28.120 1.00 20.00 H new ATOM 0 HA3 GLY A 26 17.926 19.097 28.010 1.00 20.00 H new ATOM 363 N CYS A 27 15.946 21.053 26.416 1.00 20.00 N ATOM 364 CA CYS A 27 15.222 22.313 26.250 1.00 20.00 C ATOM 365 C CYS A 27 13.970 22.094 25.382 1.00 20.00 C ATOM 366 O CYS A 27 13.635 20.962 25.025 1.00 20.00 O ATOM 367 CB CYS A 27 16.171 23.371 25.669 1.00 20.00 C ATOM 368 SG CYS A 27 17.299 24.095 26.891 1.00 20.00 S ATOM 0 H CYS A 27 16.103 20.584 25.524 1.00 20.00 H new ATOM 0 HA CYS A 27 14.873 22.680 27.215 1.00 20.00 H new ATOM 0 HB2 CYS A 27 16.758 22.919 24.870 1.00 20.00 H new ATOM 0 HB3 CYS A 27 15.579 24.168 25.218 1.00 20.00 H new ATOM 373 N SER A 28 13.255 23.184 25.072 1.00 20.00 N ATOM 374 CA SER A 28 11.949 23.172 24.414 1.00 20.00 C ATOM 375 C SER A 28 12.057 23.237 22.885 1.00 20.00 C ATOM 376 O SER A 28 11.045 23.082 22.201 1.00 20.00 O ATOM 377 CB SER A 28 11.099 24.333 24.951 1.00 20.00 C ATOM 378 OG SER A 28 11.691 25.584 24.663 1.00 20.00 O ATOM 0 H SER A 28 13.584 24.127 25.281 1.00 20.00 H new ATOM 0 HA SER A 28 11.466 22.223 24.646 1.00 20.00 H new ATOM 0 HB2 SER A 28 10.103 24.290 24.510 1.00 20.00 H new ATOM 0 HB3 SER A 28 10.976 24.227 26.029 1.00 20.00 H new ATOM 0 HG SER A 28 11.126 26.302 25.016 1.00 20.00 H new ATOM 384 N THR A 29 13.272 23.447 22.358 1.00 20.00 N ATOM 385 CA THR A 29 13.574 23.505 20.932 1.00 20.00 C ATOM 386 C THR A 29 14.786 22.628 20.619 1.00 20.00 C ATOM 387 O THR A 29 14.652 21.660 19.869 1.00 20.00 O ATOM 388 CB THR A 29 13.776 24.961 20.456 1.00 20.00 C ATOM 389 OG1 THR A 29 14.770 25.632 21.207 1.00 20.00 O ATOM 390 CG2 THR A 29 12.485 25.775 20.559 1.00 20.00 C ATOM 0 H THR A 29 14.098 23.586 22.940 1.00 20.00 H new ATOM 0 HA THR A 29 12.720 23.113 20.379 1.00 20.00 H new ATOM 0 HB THR A 29 14.089 24.887 19.414 1.00 20.00 H new ATOM 0 HG1 THR A 29 15.141 26.367 20.676 1.00 20.00 H new ATOM 0 HG21 THR A 29 12.668 26.793 20.215 1.00 20.00 H new ATOM 0 HG22 THR A 29 11.715 25.316 19.939 1.00 20.00 H new ATOM 0 HG23 THR A 29 12.151 25.797 21.596 1.00 20.00 H new ATOM 398 N VAL A 30 15.954 22.972 21.181 1.00 20.00 N ATOM 399 CA VAL A 30 17.250 22.368 20.852 1.00 20.00 C ATOM 400 C VAL A 30 18.188 22.379 22.066 1.00 20.00 C ATOM 401 O VAL A 30 18.108 23.266 22.914 1.00 20.00 O ATOM 402 CB VAL A 30 17.924 23.083 19.651 1.00 20.00 C ATOM 403 CG1 VAL A 30 17.120 22.961 18.346 1.00 20.00 C ATOM 404 CG2 VAL A 30 18.228 24.570 19.904 1.00 20.00 C ATOM 0 H VAL A 30 16.023 23.697 21.895 1.00 20.00 H new ATOM 0 HA VAL A 30 17.059 21.333 20.568 1.00 20.00 H new ATOM 0 HB VAL A 30 18.870 22.552 19.539 1.00 20.00 H new ATOM 0 HG11 VAL A 30 17.645 23.482 17.545 1.00 20.00 H new ATOM 0 HG12 VAL A 30 17.010 21.909 18.083 1.00 20.00 H new ATOM 0 HG13 VAL A 30 16.134 23.406 18.483 1.00 20.00 H new ATOM 0 HG21 VAL A 30 18.698 25.001 19.020 1.00 20.00 H new ATOM 0 HG22 VAL A 30 17.300 25.100 20.116 1.00 20.00 H new ATOM 0 HG23 VAL A 30 18.902 24.664 20.755 1.00 20.00 H new ATOM 414 N CYS A 31 19.115 21.412 22.102 1.00 20.00 N ATOM 415 CA CYS A 31 20.140 21.236 23.128 1.00 20.00 C ATOM 416 C CYS A 31 21.482 20.975 22.428 1.00 20.00 C ATOM 417 O CYS A 31 22.040 19.878 22.490 1.00 20.00 O ATOM 418 CB CYS A 31 19.693 20.124 24.098 1.00 20.00 C ATOM 419 SG CYS A 31 20.811 19.680 25.468 1.00 20.00 S ATOM 0 H CYS A 31 19.169 20.697 21.377 1.00 20.00 H new ATOM 0 HA CYS A 31 20.276 22.128 23.740 1.00 20.00 H new ATOM 0 HB2 CYS A 31 18.738 20.423 24.530 1.00 20.00 H new ATOM 0 HB3 CYS A 31 19.510 19.224 23.512 1.00 20.00 H new ATOM 424 N CYS A 32 21.989 22.010 21.740 1.00 20.00 N ATOM 425 CA CYS A 32 23.357 22.064 21.239 1.00 20.00 C ATOM 426 C CYS A 32 24.314 22.334 22.400 1.00 20.00 C ATOM 427 O CYS A 32 24.102 23.269 23.173 1.00 20.00 O ATOM 428 CB CYS A 32 23.505 23.172 20.189 1.00 20.00 C ATOM 429 SG CYS A 32 23.139 22.660 18.495 1.00 20.00 S ATOM 0 H CYS A 32 21.445 22.843 21.516 1.00 20.00 H new ATOM 0 HA CYS A 32 23.596 21.107 20.775 1.00 20.00 H new ATOM 0 HB2 CYS A 32 22.844 23.997 20.456 1.00 20.00 H new ATOM 0 HB3 CYS A 32 24.525 23.555 20.226 1.00 20.00 H new ATOM 434 N ASP A 33 25.385 21.538 22.495 1.00 20.00 N ATOM 435 CA ASP A 33 26.431 21.722 23.495 1.00 20.00 C ATOM 436 C ASP A 33 27.181 23.044 23.288 1.00 20.00 C ATOM 437 O ASP A 33 27.225 23.582 22.178 1.00 20.00 O ATOM 438 CB ASP A 33 27.406 20.527 23.476 1.00 20.00 C ATOM 439 CG ASP A 33 28.469 20.590 22.378 1.00 20.00 C ATOM 440 OD1 ASP A 33 28.323 19.839 21.390 1.00 20.00 O ATOM 441 OD2 ASP A 33 29.441 21.359 22.558 1.00 20.00 O ATOM 0 H ASP A 33 25.547 20.745 21.874 1.00 20.00 H new ATOM 0 HA ASP A 33 25.956 21.768 24.475 1.00 20.00 H new ATOM 0 HB2 ASP A 33 27.905 20.466 24.443 1.00 20.00 H new ATOM 0 HB3 ASP A 33 26.832 19.608 23.355 1.00 20.00 H new ATOM 446 N LEU A 34 27.846 23.505 24.354 1.00 20.00 N ATOM 447 CA LEU A 34 28.858 24.545 24.303 1.00 20.00 C ATOM 448 C LEU A 34 30.126 24.220 25.097 1.00 20.00 C ATOM 449 O LEU A 34 31.103 24.961 24.991 1.00 20.00 O ATOM 450 CB LEU A 34 28.205 25.878 24.695 1.00 20.00 C ATOM 451 CG LEU A 34 27.630 26.001 26.127 1.00 20.00 C ATOM 452 CD1 LEU A 34 28.695 26.115 27.234 1.00 20.00 C ATOM 453 CD2 LEU A 34 26.737 27.250 26.192 1.00 20.00 C ATOM 0 H LEU A 34 27.684 23.150 25.297 1.00 20.00 H new ATOM 0 HA LEU A 34 29.229 24.621 23.281 1.00 20.00 H new ATOM 0 HB2 LEU A 34 28.945 26.667 24.561 1.00 20.00 H new ATOM 0 HB3 LEU A 34 27.397 26.076 23.991 1.00 20.00 H new ATOM 0 HG LEU A 34 27.080 25.079 26.314 1.00 20.00 H new ATOM 0 HD11 LEU A 34 28.204 26.197 28.204 1.00 20.00 H new ATOM 0 HD12 LEU A 34 29.329 25.228 27.222 1.00 20.00 H new ATOM 0 HD13 LEU A 34 29.307 27.000 27.061 1.00 20.00 H new ATOM 0 HD21 LEU A 34 26.324 27.350 27.196 1.00 20.00 H new ATOM 0 HD22 LEU A 34 27.329 28.133 25.953 1.00 20.00 H new ATOM 0 HD23 LEU A 34 25.923 27.153 25.473 1.00 20.00 H new