USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 211 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 Single : A 4 ASN : amide:sc= 0.404 K(o=0.4,f=-5.2!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 43 N ASN A 4 22.034 27.201 30.996 1.00 0.00 N ATOM 44 CA ASN A 4 22.903 28.369 30.851 1.00 0.00 C ATOM 45 C ASN A 4 23.248 28.620 29.380 1.00 0.00 C ATOM 46 O ASN A 4 24.103 27.962 28.782 1.00 0.00 O ATOM 47 CB ASN A 4 24.155 28.210 31.717 1.00 0.00 C ATOM 48 CG ASN A 4 24.755 29.550 32.065 1.00 0.00 C ATOM 49 OD1 ASN A 4 25.723 30.001 31.471 1.00 0.00 O ATOM 50 ND2 ASN A 4 24.181 30.235 33.019 1.00 0.00 N ATOM 0 HA ASN A 4 22.367 29.250 31.204 1.00 0.00 H new ATOM 0 HB2 ASN A 4 23.901 27.674 32.632 1.00 0.00 H new ATOM 0 HB3 ASN A 4 24.892 27.606 31.187 1.00 0.00 H new ATOM 0 HD21 ASN A 4 24.541 31.155 33.274 1.00 0.00 H new ATOM 0 HD22 ASN A 4 23.373 29.850 33.509 1.00 0.00 H new ATOM 57 N LEU A 5 22.585 29.619 28.809 1.00 0.00 N ATOM 58 CA LEU A 5 22.841 30.123 27.463 1.00 0.00 C ATOM 59 C LEU A 5 24.296 30.588 27.292 1.00 0.00 C ATOM 60 O LEU A 5 24.905 30.270 26.275 1.00 0.00 O ATOM 61 CB LEU A 5 21.838 31.248 27.150 1.00 0.00 C ATOM 62 CG LEU A 5 21.999 31.885 25.758 1.00 0.00 C ATOM 63 CD1 LEU A 5 21.832 30.859 24.638 1.00 0.00 C ATOM 64 CD2 LEU A 5 20.942 32.971 25.560 1.00 0.00 C ATOM 0 H LEU A 5 21.831 30.116 29.284 1.00 0.00 H new ATOM 0 HA LEU A 5 22.700 29.313 26.748 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.827 30.850 27.237 1.00 0.00 H new ATOM 0 HB3 LEU A 5 21.940 32.027 27.905 1.00 0.00 H new ATOM 0 HG LEU A 5 23.005 32.301 25.712 1.00 0.00 H new ATOM 0 HD11 LEU A 5 21.953 31.351 23.673 1.00 0.00 H new ATOM 0 HD12 LEU A 5 22.585 30.078 24.745 1.00 0.00 H new ATOM 0 HD13 LEU A 5 20.838 30.415 24.697 1.00 0.00 H new ATOM 0 HD21 LEU A 5 21.061 33.419 24.573 1.00 0.00 H new ATOM 0 HD22 LEU A 5 19.948 32.531 25.642 1.00 0.00 H new ATOM 0 HD23 LEU A 5 21.062 33.739 26.324 1.00 0.00 H new ATOM 76 N ARG A 6 24.883 31.277 28.284 1.00 0.00 N ATOM 77 CA ARG A 6 26.276 31.763 28.196 1.00 0.00 C ATOM 78 C ARG A 6 27.287 30.616 28.119 1.00 0.00 C ATOM 79 O ARG A 6 28.211 30.684 27.304 1.00 0.00 O ATOM 80 CB ARG A 6 26.615 32.720 29.357 1.00 0.00 C ATOM 81 CG ARG A 6 25.729 33.974 29.474 1.00 0.00 C ATOM 82 CD ARG A 6 25.396 34.671 28.148 1.00 0.00 C ATOM 83 NE ARG A 6 26.608 35.051 27.405 1.00 0.00 N ATOM 84 CZ ARG A 6 26.673 35.727 26.275 1.00 0.00 C ATOM 85 NH1 ARG A 6 25.616 36.137 25.638 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 27.836 35.992 25.763 1.00 0.00 N ATOM 0 H ARG A 6 24.416 31.512 29.160 1.00 0.00 H new ATOM 0 HA ARG A 6 26.352 32.323 27.264 1.00 0.00 H new ATOM 0 HB2 ARG A 6 26.549 32.164 30.292 1.00 0.00 H new ATOM 0 HB3 ARG A 6 27.651 33.040 29.248 1.00 0.00 H new ATOM 0 HG2 ARG A 6 24.795 33.694 29.962 1.00 0.00 H new ATOM 0 HG3 ARG A 6 26.228 34.691 30.126 1.00 0.00 H new ATOM 0 HD2 ARG A 6 24.787 34.008 27.533 1.00 0.00 H new ATOM 0 HD3 ARG A 6 24.798 35.561 28.346 1.00 0.00 H new ATOM 0 HE ARG A 6 27.498 34.759 27.810 1.00 0.00 H new ATOM 0 HH11 ARG A 6 24.687 35.938 26.010 1.00 0.00 H new ATOM 0 HH12 ARG A 6 25.716 36.657 24.766 1.00 0.00 H new ATOM 0 HH21 ARG A 6 28.684 35.678 26.234 1.00 0.00 H new ATOM 0 HH22 ARG A 6 27.902 36.514 24.889 1.00 0.00 H new ATOM 100 N ARG A 7 27.080 29.539 28.891 1.00 0.00 N ATOM 101 CA ARG A 7 27.883 28.305 28.797 1.00 0.00 C ATOM 102 C ARG A 7 27.665 27.581 27.466 1.00 0.00 C ATOM 103 O ARG A 7 28.631 27.203 26.810 1.00 0.00 O ATOM 104 CB ARG A 7 27.571 27.367 29.980 1.00 0.00 C ATOM 105 CG ARG A 7 28.748 26.423 30.276 1.00 0.00 C ATOM 106 CD ARG A 7 28.309 25.054 30.803 1.00 0.00 C ATOM 107 NE ARG A 7 27.970 24.131 29.705 1.00 0.00 N ATOM 108 CZ ARG A 7 28.794 23.324 29.060 1.00 0.00 C ATOM 109 NH1 ARG A 7 30.079 23.304 29.263 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 28.353 22.487 28.170 1.00 0.00 N ATOM 0 H ARG A 7 26.349 29.497 29.601 1.00 0.00 H new ATOM 0 HA ARG A 7 28.933 28.594 28.842 1.00 0.00 H new ATOM 0 HB2 ARG A 7 27.347 27.960 30.867 1.00 0.00 H new ATOM 0 HB3 ARG A 7 26.680 26.780 29.755 1.00 0.00 H new ATOM 0 HG2 ARG A 7 29.331 26.284 29.366 1.00 0.00 H new ATOM 0 HG3 ARG A 7 29.406 26.892 31.007 1.00 0.00 H new ATOM 0 HD2 ARG A 7 29.108 24.623 31.407 1.00 0.00 H new ATOM 0 HD3 ARG A 7 27.445 25.175 31.456 1.00 0.00 H new ATOM 0 HE ARG A 7 26.993 24.113 29.411 1.00 0.00 H new ATOM 0 HH11 ARG A 7 30.497 23.933 29.949 1.00 0.00 H new ATOM 0 HH12 ARG A 7 30.669 22.660 28.736 1.00 0.00 H new ATOM 0 HH21 ARG A 7 27.356 22.445 27.959 1.00 0.00 H new ATOM 0 HH22 ARG A 7 29.004 21.872 27.682 1.00 0.00 H new ATOM 124 N CYS A 8 26.407 27.424 27.049 1.00 0.00 N ATOM 125 CA CYS A 8 26.021 26.726 25.818 1.00 0.00 C ATOM 126 C CYS A 8 26.584 27.406 24.554 1.00 0.00 C ATOM 127 O CYS A 8 27.130 26.741 23.676 1.00 0.00 O ATOM 128 CB CYS A 8 24.487 26.645 25.786 1.00 0.00 C ATOM 129 SG CYS A 8 23.753 25.967 24.271 1.00 0.00 S ATOM 0 H CYS A 8 25.608 27.787 27.569 1.00 0.00 H new ATOM 0 HA CYS A 8 26.450 25.724 25.820 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.158 26.036 26.628 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.087 27.647 25.942 1.00 0.00 H new ATOM 134 N GLU A 9 26.514 28.737 24.487 1.00 0.00 N ATOM 135 CA GLU A 9 27.123 29.537 23.418 1.00 0.00 C ATOM 136 C GLU A 9 28.644 29.341 23.368 1.00 0.00 C ATOM 137 O GLU A 9 29.182 28.938 22.337 1.00 0.00 O ATOM 138 CB GLU A 9 26.815 31.031 23.656 1.00 0.00 C ATOM 139 CG GLU A 9 25.395 31.473 23.267 1.00 0.00 C ATOM 140 CD GLU A 9 25.330 31.991 21.825 1.00 0.00 C ATOM 141 OE1 GLU A 9 26.028 31.438 20.950 1.00 0.00 O ATOM 142 OE2 GLU A 9 24.632 33.000 21.554 1.00 0.00 O1- ATOM 0 H GLU A 9 26.026 29.300 25.184 1.00 0.00 H new ATOM 0 HA GLU A 9 26.702 29.208 22.468 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.973 31.255 24.711 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.532 31.628 23.093 1.00 0.00 H new ATOM 0 HG2 GLU A 9 24.710 30.633 23.382 1.00 0.00 H new ATOM 0 HG3 GLU A 9 25.059 32.254 23.949 1.00 0.00 H new ATOM 149 N LEU A 10 29.352 29.590 24.477 1.00 0.00 N ATOM 150 CA LEU A 10 30.821 29.598 24.476 1.00 0.00 C ATOM 151 C LEU A 10 31.425 28.196 24.352 1.00 0.00 C ATOM 152 O LEU A 10 32.453 28.046 23.691 1.00 0.00 O ATOM 153 CB LEU A 10 31.352 30.361 25.705 1.00 0.00 C ATOM 154 CG LEU A 10 31.522 31.879 25.486 1.00 0.00 C ATOM 155 CD1 LEU A 10 32.704 32.187 24.564 1.00 0.00 C ATOM 156 CD2 LEU A 10 30.281 32.570 24.913 1.00 0.00 C ATOM 0 H LEU A 10 28.932 29.788 25.385 1.00 0.00 H new ATOM 0 HA LEU A 10 31.147 30.129 23.581 1.00 0.00 H new ATOM 0 HB2 LEU A 10 30.670 30.200 26.540 1.00 0.00 H new ATOM 0 HB3 LEU A 10 32.314 29.937 25.993 1.00 0.00 H new ATOM 0 HG LEU A 10 31.699 32.276 26.486 1.00 0.00 H new ATOM 0 HD11 LEU A 10 32.792 33.266 24.433 1.00 0.00 H new ATOM 0 HD12 LEU A 10 33.621 31.799 25.007 1.00 0.00 H new ATOM 0 HD13 LEU A 10 32.541 31.716 23.594 1.00 0.00 H new ATOM 0 HD21 LEU A 10 30.482 33.634 24.789 1.00 0.00 H new ATOM 0 HD22 LEU A 10 30.035 32.132 23.946 1.00 0.00 H new ATOM 0 HD23 LEU A 10 29.442 32.436 25.596 1.00 0.00 H new ATOM 168 N SER A 11 30.764 27.162 24.877 1.00 0.00 N ATOM 169 CA SER A 11 31.160 25.767 24.654 1.00 0.00 C ATOM 170 C SER A 11 31.125 25.375 23.167 1.00 0.00 C ATOM 171 O SER A 11 31.938 24.567 22.718 1.00 0.00 O ATOM 172 CB SER A 11 30.262 24.848 25.495 1.00 0.00 C ATOM 173 OG SER A 11 30.596 23.489 25.304 1.00 0.00 O ATOM 0 H SER A 11 29.940 27.266 25.468 1.00 0.00 H new ATOM 0 HA SER A 11 32.197 25.652 24.970 1.00 0.00 H new ATOM 0 HB2 SER A 11 30.362 25.104 26.550 1.00 0.00 H new ATOM 0 HB3 SER A 11 29.218 25.010 25.225 1.00 0.00 H new ATOM 0 HG SER A 11 30.009 22.928 25.853 1.00 0.00 H new ATOM 179 N CYS A 12 30.236 25.984 22.375 1.00 0.00 N ATOM 180 CA CYS A 12 30.144 25.767 20.930 1.00 0.00 C ATOM 181 C CYS A 12 30.884 26.808 20.078 1.00 0.00 C ATOM 182 O CYS A 12 31.196 26.534 18.916 1.00 0.00 O ATOM 183 CB CYS A 12 28.678 25.715 20.534 1.00 0.00 C ATOM 184 SG CYS A 12 27.728 24.405 21.338 1.00 0.00 S ATOM 0 H CYS A 12 29.550 26.652 22.727 1.00 0.00 H new ATOM 0 HA CYS A 12 30.646 24.821 20.725 1.00 0.00 H new ATOM 0 HB2 CYS A 12 28.218 26.675 20.767 1.00 0.00 H new ATOM 0 HB3 CYS A 12 28.611 25.584 19.454 1.00 0.00 H new ATOM 189 N ARG A 13 31.239 27.973 20.633 1.00 0.00 N ATOM 190 CA ARG A 13 32.126 28.949 19.991 1.00 0.00 C ATOM 191 C ARG A 13 33.479 28.338 19.635 1.00 0.00 C ATOM 192 O ARG A 13 34.042 28.685 18.600 1.00 0.00 O ATOM 193 CB ARG A 13 32.301 30.162 20.916 1.00 0.00 C ATOM 194 CG ARG A 13 32.671 31.423 20.126 1.00 0.00 C ATOM 195 CD ARG A 13 31.438 32.031 19.447 1.00 0.00 C ATOM 196 NE ARG A 13 30.595 32.726 20.429 1.00 0.00 N ATOM 197 CZ ARG A 13 29.284 32.709 20.545 1.00 0.00 C ATOM 198 NH1 ARG A 13 28.501 31.898 19.899 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 28.736 33.557 21.356 1.00 0.00 N ATOM 0 H ARG A 13 30.913 28.268 21.554 1.00 0.00 H new ATOM 0 HA ARG A 13 31.667 29.269 19.055 1.00 0.00 H new ATOM 0 HB2 ARG A 13 31.378 30.336 21.469 1.00 0.00 H new ATOM 0 HB3 ARG A 13 33.078 29.951 21.651 1.00 0.00 H new ATOM 0 HG2 ARG A 13 33.120 32.157 20.796 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.420 31.178 19.373 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.751 32.729 18.670 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.862 31.246 18.957 1.00 0.00 H new ATOM 0 HE ARG A 13 31.092 33.298 21.112 1.00 0.00 H new ATOM 0 HH11 ARG A 13 28.896 31.216 19.251 1.00 0.00 H new ATOM 0 HH12 ARG A 13 27.492 31.943 20.040 1.00 0.00 H new ATOM 0 HH21 ARG A 13 29.318 34.210 21.880 1.00 0.00 H new ATOM 0 HH22 ARG A 13 27.723 33.572 21.470 1.00 0.00 H new ATOM 213 N SER A 14 33.934 27.340 20.395 1.00 0.00 N ATOM 214 CA SER A 14 35.120 26.531 20.075 1.00 0.00 C ATOM 215 C SER A 14 35.053 25.849 18.689 1.00 0.00 C ATOM 216 O SER A 14 36.091 25.566 18.085 1.00 0.00 O ATOM 217 CB SER A 14 35.301 25.449 21.148 1.00 0.00 C ATOM 218 OG SER A 14 35.327 26.009 22.451 1.00 0.00 O ATOM 0 H SER A 14 33.483 27.063 21.267 1.00 0.00 H new ATOM 0 HA SER A 14 35.965 27.219 20.051 1.00 0.00 H new ATOM 0 HB2 SER A 14 34.489 24.726 21.078 1.00 0.00 H new ATOM 0 HB3 SER A 14 36.228 24.906 20.966 1.00 0.00 H new ATOM 0 HG SER A 14 35.442 25.295 23.112 1.00 0.00 H new ATOM 224 N LEU A 15 33.844 25.612 18.165 1.00 0.00 N ATOM 225 CA LEU A 15 33.555 25.009 16.855 1.00 0.00 C ATOM 226 C LEU A 15 33.080 26.036 15.793 1.00 0.00 C ATOM 227 O LEU A 15 32.935 25.682 14.618 1.00 0.00 O ATOM 228 CB LEU A 15 32.500 23.894 17.048 1.00 0.00 C ATOM 229 CG LEU A 15 32.755 22.885 18.184 1.00 0.00 C ATOM 230 CD1 LEU A 15 31.599 21.889 18.262 1.00 0.00 C ATOM 231 CD2 LEU A 15 34.054 22.106 17.988 1.00 0.00 C ATOM 0 H LEU A 15 32.991 25.849 18.672 1.00 0.00 H new ATOM 0 HA LEU A 15 34.486 24.596 16.466 1.00 0.00 H new ATOM 0 HB2 LEU A 15 31.534 24.367 17.225 1.00 0.00 H new ATOM 0 HB3 LEU A 15 32.417 23.339 16.113 1.00 0.00 H new ATOM 0 HG LEU A 15 32.836 23.459 19.107 1.00 0.00 H new ATOM 0 HD11 LEU A 15 31.785 21.178 19.067 1.00 0.00 H new ATOM 0 HD12 LEU A 15 30.670 22.424 18.458 1.00 0.00 H new ATOM 0 HD13 LEU A 15 31.516 21.353 17.317 1.00 0.00 H new ATOM 0 HD21 LEU A 15 34.188 21.408 18.815 1.00 0.00 H new ATOM 0 HD22 LEU A 15 34.008 21.553 17.050 1.00 0.00 H new ATOM 0 HD23 LEU A 15 34.894 22.800 17.959 1.00 0.00 H new ATOM 243 N GLY A 16 32.844 27.291 16.196 1.00 0.00 N ATOM 244 CA GLY A 16 32.356 28.386 15.345 1.00 0.00 C ATOM 245 C GLY A 16 30.828 28.548 15.280 1.00 0.00 C ATOM 246 O GLY A 16 30.310 28.962 14.243 1.00 0.00 O ATOM 0 H GLY A 16 32.993 27.584 17.162 1.00 0.00 H new ATOM 0 HA2 GLY A 16 32.787 29.321 15.704 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.730 28.230 14.333 1.00 0.00 H new ATOM 250 N LEU A 17 30.093 28.178 16.340 1.00 0.00 N ATOM 251 CA LEU A 17 28.618 28.114 16.342 1.00 0.00 C ATOM 252 C LEU A 17 27.943 29.103 17.313 1.00 0.00 C ATOM 253 O LEU A 17 28.555 29.572 18.275 1.00 0.00 O ATOM 254 CB LEU A 17 28.138 26.689 16.695 1.00 0.00 C ATOM 255 CG LEU A 17 28.925 25.508 16.121 1.00 0.00 C ATOM 256 CD1 LEU A 17 28.327 24.175 16.565 1.00 0.00 C ATOM 257 CD2 LEU A 17 28.991 25.487 14.592 1.00 0.00 C ATOM 0 H LEU A 17 30.509 27.911 17.232 1.00 0.00 H new ATOM 0 HA LEU A 17 28.323 28.394 15.331 1.00 0.00 H new ATOM 0 HB2 LEU A 17 28.138 26.595 17.781 1.00 0.00 H new ATOM 0 HB3 LEU A 17 27.103 26.593 16.366 1.00 0.00 H new ATOM 0 HG LEU A 17 29.934 25.643 16.511 1.00 0.00 H new ATOM 0 HD11 LEU A 17 28.908 23.356 16.141 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.349 24.110 17.653 1.00 0.00 H new ATOM 0 HD13 LEU A 17 27.296 24.105 16.219 1.00 0.00 H new ATOM 0 HD21 LEU A 17 29.565 24.620 14.264 1.00 0.00 H new ATOM 0 HD22 LEU A 17 27.982 25.428 14.185 1.00 0.00 H new ATOM 0 HD23 LEU A 17 29.473 26.397 14.236 1.00 0.00 H new ATOM 269 N LEU A 18 26.648 29.331 17.074 1.00 0.00 N ATOM 270 CA LEU A 18 25.677 29.991 17.949 1.00 0.00 C ATOM 271 C LEU A 18 24.895 28.940 18.750 1.00 0.00 C ATOM 272 O LEU A 18 24.165 28.131 18.170 1.00 0.00 O ATOM 273 CB LEU A 18 24.668 30.787 17.102 1.00 0.00 C ATOM 274 CG LEU A 18 25.245 32.037 16.434 1.00 0.00 C ATOM 275 CD1 LEU A 18 24.246 32.587 15.415 1.00 0.00 C ATOM 276 CD2 LEU A 18 25.546 33.132 17.460 1.00 0.00 C ATOM 0 H LEU A 18 26.220 29.036 16.197 1.00 0.00 H new ATOM 0 HA LEU A 18 26.217 30.656 18.623 1.00 0.00 H new ATOM 0 HB2 LEU A 18 24.264 30.132 16.330 1.00 0.00 H new ATOM 0 HB3 LEU A 18 23.833 31.083 17.737 1.00 0.00 H new ATOM 0 HG LEU A 18 26.174 31.749 15.943 1.00 0.00 H new ATOM 0 HD11 LEU A 18 24.661 33.477 14.942 1.00 0.00 H new ATOM 0 HD12 LEU A 18 24.048 31.831 14.655 1.00 0.00 H new ATOM 0 HD13 LEU A 18 23.316 32.846 15.921 1.00 0.00 H new ATOM 0 HD21 LEU A 18 25.954 34.005 16.951 1.00 0.00 H new ATOM 0 HD22 LEU A 18 24.627 33.410 17.976 1.00 0.00 H new ATOM 0 HD23 LEU A 18 26.271 32.762 18.185 1.00 0.00 H new ATOM 288 N GLY A 19 25.008 28.951 20.077 1.00 0.00 N ATOM 289 CA GLY A 19 24.184 28.133 20.976 1.00 0.00 C ATOM 290 C GLY A 19 22.859 28.785 21.388 1.00 0.00 C ATOM 291 O GLY A 19 22.758 29.999 21.540 1.00 0.00 O ATOM 0 H GLY A 19 25.684 29.536 20.569 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.971 27.182 20.489 1.00 0.00 H new ATOM 0 HA3 GLY A 19 24.760 27.909 21.874 1.00 0.00 H new ATOM 295 N ALA A 20 21.840 27.951 21.581 1.00 0.00 N ATOM 296 CA ALA A 20 20.532 28.278 22.140 1.00 0.00 C ATOM 297 C ALA A 20 20.000 27.060 22.920 1.00 0.00 C ATOM 298 O ALA A 20 20.216 25.916 22.508 1.00 0.00 O ATOM 299 CB ALA A 20 19.591 28.688 20.999 1.00 0.00 C ATOM 0 H ALA A 20 21.912 26.964 21.335 1.00 0.00 H new ATOM 0 HA ALA A 20 20.602 29.115 22.835 1.00 0.00 H new ATOM 0 HB1 ALA A 20 18.611 28.934 21.407 1.00 0.00 H new ATOM 0 HB2 ALA A 20 20.000 29.558 20.485 1.00 0.00 H new ATOM 0 HB3 ALA A 20 19.494 27.863 20.293 1.00 0.00 H new ATOM 305 N CYS A 21 19.309 27.282 24.038 1.00 0.00 N ATOM 306 CA CYS A 21 18.857 26.206 24.935 1.00 0.00 C ATOM 307 C CYS A 21 17.354 26.252 25.245 1.00 0.00 C ATOM 308 O CYS A 21 16.902 27.113 26.004 1.00 0.00 O ATOM 309 CB CYS A 21 19.692 26.217 26.225 1.00 0.00 C ATOM 310 SG CYS A 21 19.279 24.863 27.360 1.00 0.00 S ATOM 0 H CYS A 21 19.043 28.215 24.353 1.00 0.00 H new ATOM 0 HA CYS A 21 19.014 25.266 24.406 1.00 0.00 H new ATOM 0 HB2 CYS A 21 20.749 26.155 25.966 1.00 0.00 H new ATOM 0 HB3 CYS A 21 19.545 27.168 26.737 1.00 0.00 H new ATOM 0 HG CYS A 21 20.027 24.942 28.420 1.00 0.00 H new ATOM 315 N ILE A 22 16.597 25.295 24.700 1.00 0.00 N ATOM 316 CA ILE A 22 15.154 25.138 24.938 1.00 0.00 C ATOM 317 C ILE A 22 14.929 24.285 26.196 1.00 0.00 C ATOM 318 O ILE A 22 15.066 23.054 26.179 1.00 0.00 O ATOM 319 CB ILE A 22 14.448 24.562 23.686 1.00 0.00 C ATOM 320 CG1 ILE A 22 14.646 25.502 22.471 1.00 0.00 C ATOM 321 CG2 ILE A 22 12.943 24.354 23.953 1.00 0.00 C ATOM 322 CD1 ILE A 22 14.262 24.868 21.130 1.00 0.00 C ATOM 0 H ILE A 22 16.976 24.591 24.067 1.00 0.00 H new ATOM 0 HA ILE A 22 14.704 26.114 25.118 1.00 0.00 H new ATOM 0 HB ILE A 22 14.897 23.595 23.460 1.00 0.00 H new ATOM 0 HG12 ILE A 22 14.051 26.403 22.620 1.00 0.00 H new ATOM 0 HG13 ILE A 22 15.690 25.812 22.430 1.00 0.00 H new ATOM 0 HG21 ILE A 22 12.468 23.949 23.060 1.00 0.00 H new ATOM 0 HG22 ILE A 22 12.813 23.657 24.781 1.00 0.00 H new ATOM 0 HG23 ILE A 22 12.483 25.309 24.207 1.00 0.00 H new ATOM 0 HD11 ILE A 22 14.428 25.586 20.327 1.00 0.00 H new ATOM 0 HD12 ILE A 22 14.874 23.983 20.957 1.00 0.00 H new ATOM 0 HD13 ILE A 22 13.210 24.583 21.150 1.00 0.00 H new ATOM 334 N GLY A 23 14.592 24.949 27.302 1.00 0.00 N ATOM 335 CA GLY A 23 14.356 24.347 28.616 1.00 0.00 C ATOM 336 C GLY A 23 15.634 23.860 29.302 1.00 0.00 C ATOM 337 O GLY A 23 16.092 24.474 30.265 1.00 0.00 O ATOM 0 H GLY A 23 14.471 25.962 27.308 1.00 0.00 H new ATOM 0 HA2 GLY A 23 13.864 25.077 29.258 1.00 0.00 H new ATOM 0 HA3 GLY A 23 13.670 23.507 28.504 1.00 0.00 H new ATOM 341 N GLU A 24 16.213 22.768 28.797 1.00 0.00 N ATOM 342 CA GLU A 24 17.349 22.056 29.408 1.00 0.00 C ATOM 343 C GLU A 24 18.357 21.460 28.402 1.00 0.00 C ATOM 344 O GLU A 24 19.395 20.937 28.819 1.00 0.00 O ATOM 345 CB GLU A 24 16.806 20.962 30.346 1.00 0.00 C ATOM 346 CG GLU A 24 16.129 19.798 29.608 1.00 0.00 C ATOM 347 CD GLU A 24 15.682 18.693 30.572 1.00 0.00 C ATOM 348 OE1 GLU A 24 16.047 17.511 30.354 1.00 0.00 O ATOM 349 OE2 GLU A 24 14.992 18.984 31.575 1.00 0.00 O1- ATOM 0 H GLU A 24 15.899 22.339 27.927 1.00 0.00 H new ATOM 0 HA GLU A 24 17.920 22.800 29.963 1.00 0.00 H new ATOM 0 HB2 GLU A 24 17.627 20.571 30.948 1.00 0.00 H new ATOM 0 HB3 GLU A 24 16.090 21.409 31.036 1.00 0.00 H new ATOM 0 HG2 GLU A 24 15.265 20.171 29.057 1.00 0.00 H new ATOM 0 HG3 GLU A 24 16.820 19.382 28.874 1.00 0.00 H new ATOM 356 N GLU A 25 18.082 21.492 27.092 1.00 0.00 N ATOM 357 CA GLU A 25 18.974 20.938 26.059 1.00 0.00 C ATOM 358 C GLU A 25 19.701 22.035 25.277 1.00 0.00 C ATOM 359 O GLU A 25 19.070 22.828 24.574 1.00 0.00 O ATOM 360 CB GLU A 25 18.202 20.040 25.082 1.00 0.00 C ATOM 361 CG GLU A 25 17.613 18.775 25.714 1.00 0.00 C ATOM 362 CD GLU A 25 18.631 17.859 26.410 1.00 0.00 C ATOM 363 OE1 GLU A 25 19.818 17.796 25.999 1.00 0.00 O ATOM 364 OE2 GLU A 25 18.222 17.144 27.358 1.00 0.00 O1- ATOM 0 H GLU A 25 17.229 21.905 26.714 1.00 0.00 H new ATOM 0 HA GLU A 25 19.719 20.340 26.584 1.00 0.00 H new ATOM 0 HB2 GLU A 25 17.393 20.619 24.637 1.00 0.00 H new ATOM 0 HB3 GLU A 25 18.869 19.749 24.271 1.00 0.00 H new ATOM 0 HG2 GLU A 25 16.856 19.070 26.441 1.00 0.00 H new ATOM 0 HG3 GLU A 25 17.104 18.203 24.938 1.00 0.00 H new ATOM 371 N CYS A 26 21.033 22.055 25.349 1.00 0.00 N ATOM 372 CA CYS A 26 21.858 22.956 24.548 1.00 0.00 C ATOM 373 C CYS A 26 21.951 22.463 23.094 1.00 0.00 C ATOM 374 O CYS A 26 22.423 21.351 22.829 1.00 0.00 O ATOM 375 CB CYS A 26 23.244 23.095 25.192 1.00 0.00 C ATOM 376 SG CYS A 26 24.439 24.049 24.214 1.00 0.00 S ATOM 0 H CYS A 26 21.569 21.445 25.966 1.00 0.00 H new ATOM 0 HA CYS A 26 21.394 23.942 24.522 1.00 0.00 H new ATOM 0 HB2 CYS A 26 23.131 23.569 26.167 1.00 0.00 H new ATOM 0 HB3 CYS A 26 23.650 22.099 25.367 1.00 0.00 H new ATOM 381 N LYS A 27 21.552 23.316 22.145 1.00 0.00 N ATOM 382 CA LYS A 27 21.676 23.090 20.702 1.00 0.00 C ATOM 383 C LYS A 27 22.401 24.264 20.058 1.00 0.00 C ATOM 384 O LYS A 27 21.992 25.419 20.194 1.00 0.00 O ATOM 385 CB LYS A 27 20.275 22.883 20.122 1.00 0.00 C ATOM 386 CG LYS A 27 20.271 22.453 18.649 1.00 0.00 C ATOM 387 CD LYS A 27 18.839 22.233 18.142 1.00 0.00 C ATOM 388 CE LYS A 27 18.097 23.547 17.855 1.00 0.00 C ATOM 389 NZ LYS A 27 16.747 23.288 17.301 1.00 0.00 N1+ ATOM 0 H LYS A 27 21.120 24.212 22.368 1.00 0.00 H new ATOM 0 HA LYS A 27 22.268 22.198 20.496 1.00 0.00 H new ATOM 0 HB2 LYS A 27 19.756 22.128 20.712 1.00 0.00 H new ATOM 0 HB3 LYS A 27 19.710 23.810 20.222 1.00 0.00 H new ATOM 0 HG2 LYS A 27 20.762 23.215 18.043 1.00 0.00 H new ATOM 0 HG3 LYS A 27 20.846 21.534 18.533 1.00 0.00 H new ATOM 0 HD2 LYS A 27 18.869 21.633 17.233 1.00 0.00 H new ATOM 0 HD3 LYS A 27 18.281 21.661 18.883 1.00 0.00 H new ATOM 0 HE2 LYS A 27 18.011 24.128 18.773 1.00 0.00 H new ATOM 0 HE3 LYS A 27 18.673 24.147 17.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 16.268 24.193 17.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 16.833 22.754 16.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 16.191 22.735 17.985 1.00 0.00 H new ATOM 403 N CYS A 28 23.480 23.980 19.345 1.00 0.00 N ATOM 404 CA CYS A 28 24.305 24.999 18.693 1.00 0.00 C ATOM 405 C CYS A 28 24.506 24.718 17.199 1.00 0.00 C ATOM 406 O CYS A 28 24.631 23.562 16.793 1.00 0.00 O ATOM 407 CB CYS A 28 25.603 25.217 19.476 1.00 0.00 C ATOM 408 SG CYS A 28 26.573 23.739 19.816 1.00 0.00 S ATOM 0 H CYS A 28 23.815 23.028 19.198 1.00 0.00 H new ATOM 0 HA CYS A 28 23.770 25.948 18.716 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.226 25.918 18.921 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.357 25.693 20.425 1.00 0.00 H new ATOM 413 N VAL A 29 24.510 25.779 16.385 1.00 0.00 N ATOM 414 CA VAL A 29 24.458 25.730 14.908 1.00 0.00 C ATOM 415 C VAL A 29 25.274 26.885 14.296 1.00 0.00 C ATOM 416 O VAL A 29 25.496 27.881 14.986 1.00 0.00 O ATOM 417 CB VAL A 29 22.997 25.765 14.396 1.00 0.00 C ATOM 418 CG1 VAL A 29 22.127 24.662 15.015 1.00 0.00 C ATOM 419 CG2 VAL A 29 22.309 27.112 14.650 1.00 0.00 C ATOM 0 H VAL A 29 24.551 26.733 16.743 1.00 0.00 H new ATOM 0 HA VAL A 29 24.902 24.786 14.590 1.00 0.00 H new ATOM 0 HB VAL A 29 23.083 25.601 13.322 1.00 0.00 H new ATOM 0 HG11 VAL A 29 21.113 24.734 14.621 1.00 0.00 H new ATOM 0 HG12 VAL A 29 22.545 23.686 14.766 1.00 0.00 H new ATOM 0 HG13 VAL A 29 22.104 24.781 16.098 1.00 0.00 H new ATOM 0 HG21 VAL A 29 21.288 27.076 14.270 1.00 0.00 H new ATOM 0 HG22 VAL A 29 22.291 27.315 15.721 1.00 0.00 H new ATOM 0 HG23 VAL A 29 22.859 27.903 14.140 1.00 0.00 H new ATOM 429 N PRO A 30 25.748 26.807 13.039 1.00 0.00 N ATOM 430 CA PRO A 30 26.637 27.821 12.468 1.00 0.00 C ATOM 431 C PRO A 30 26.005 29.225 12.375 1.00 0.00 C ATOM 432 O PRO A 30 24.788 29.356 12.195 1.00 0.00 O ATOM 433 CB PRO A 30 27.035 27.282 11.088 1.00 0.00 C ATOM 434 CG PRO A 30 26.807 25.777 11.184 1.00 0.00 C ATOM 435 CD PRO A 30 25.612 25.687 12.123 1.00 0.00 C ATOM 0 HA PRO A 30 27.499 27.973 13.117 1.00 0.00 H new ATOM 0 HB2 PRO A 30 26.428 27.726 10.299 1.00 0.00 H new ATOM 0 HB3 PRO A 30 28.075 27.512 10.857 1.00 0.00 H new ATOM 0 HG2 PRO A 30 26.593 25.336 10.211 1.00 0.00 H new ATOM 0 HG3 PRO A 30 27.678 25.259 11.584 1.00 0.00 H new ATOM 0 HD2 PRO A 30 24.674 25.745 11.570 1.00 0.00 H new ATOM 0 HD3 PRO A 30 25.607 24.739 12.661 1.00 0.00 H new ATOM 443 N TYR A 31 26.840 30.272 12.430 1.00 0.00 N ATOM 444 CA TYR A 31 26.453 31.666 12.137 1.00 0.00 C ATOM 445 C TYR A 31 25.838 31.812 10.739 1.00 0.00 C ATOM 446 O TYR A 31 24.931 32.652 10.556 1.00 0.00 O ATOM 447 CB TYR A 31 27.678 32.593 12.248 1.00 0.00 C ATOM 448 CG TYR A 31 28.201 32.924 13.637 1.00 0.00 C ATOM 449 CD1 TYR A 31 27.647 34.005 14.353 1.00 0.00 C ATOM 450 CD2 TYR A 31 29.322 32.249 14.160 1.00 0.00 C ATOM 451 CE1 TYR A 31 28.230 34.435 15.563 1.00 0.00 C ATOM 452 CE2 TYR A 31 29.904 32.674 15.372 1.00 0.00 C ATOM 453 CZ TYR A 31 29.369 33.774 16.073 1.00 0.00 C ATOM 454 OH TYR A 31 29.983 34.220 17.203 1.00 0.00 O ATOM 455 OXT TYR A 31 26.289 31.128 9.791 1.00 0.00 O1- ATOM 0 H TYR A 31 27.823 30.176 12.684 1.00 0.00 H new ATOM 0 HA TYR A 31 25.700 31.950 12.872 1.00 0.00 H new ATOM 0 HB2 TYR A 31 28.493 32.138 11.684 1.00 0.00 H new ATOM 0 HB3 TYR A 31 27.432 33.532 11.752 1.00 0.00 H new ATOM 0 HD1 TYR A 31 26.770 34.507 13.972 1.00 0.00 H new ATOM 0 HD2 TYR A 31 29.737 31.404 13.631 1.00 0.00 H new ATOM 0 HE1 TYR A 31 27.805 35.270 16.100 1.00 0.00 H new ATOM 0 HE2 TYR A 31 30.765 32.154 15.766 1.00 0.00 H new ATOM 0 HH TYR A 31 29.322 34.647 17.788 1.00 0.00 H new