USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 221 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= 0.815 K(o=0.82,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -94:sc= 1.23 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.0182 K(o=-0.018,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 17.506 14.606 18.534 1.00 0.00 N ATOM 34 CA CYS A 3 18.496 14.823 17.486 1.00 0.00 C ATOM 35 C CYS A 3 17.841 14.570 16.113 1.00 0.00 C ATOM 36 O CYS A 3 18.132 13.580 15.435 1.00 0.00 O ATOM 37 CB CYS A 3 19.694 13.898 17.732 1.00 0.00 C ATOM 38 SG CYS A 3 20.777 14.413 19.084 1.00 0.00 S ATOM 0 HA CYS A 3 18.858 15.851 17.498 1.00 0.00 H new ATOM 0 HB2 CYS A 3 19.324 12.894 17.942 1.00 0.00 H new ATOM 0 HB3 CYS A 3 20.282 13.836 16.816 1.00 0.00 H new ATOM 43 N ASN A 4 16.933 15.450 15.670 1.00 0.00 N ATOM 44 CA ASN A 4 16.104 15.232 14.479 1.00 0.00 C ATOM 45 C ASN A 4 16.816 15.419 13.126 1.00 0.00 C ATOM 46 O ASN A 4 16.169 15.389 12.084 1.00 0.00 O ATOM 47 CB ASN A 4 14.833 16.100 14.583 1.00 0.00 C ATOM 48 CG ASN A 4 13.594 15.311 14.208 1.00 0.00 C ATOM 49 OD1 ASN A 4 12.644 15.192 14.967 1.00 0.00 O ATOM 50 ND2 ASN A 4 13.613 14.693 13.054 1.00 0.00 N ATOM 0 H ASN A 4 16.752 16.341 16.133 1.00 0.00 H new ATOM 0 HA ASN A 4 15.845 14.173 14.478 1.00 0.00 H new ATOM 0 HB2 ASN A 4 14.731 16.479 15.600 1.00 0.00 H new ATOM 0 HB3 ASN A 4 14.927 16.966 13.928 1.00 0.00 H new ATOM 0 HD21 ASN A 4 12.828 14.103 12.778 1.00 0.00 H new ATOM 0 HD22 ASN A 4 14.413 14.802 12.430 1.00 0.00 H new ATOM 57 N LEU A 5 18.116 15.690 13.201 1.00 0.00 N ATOM 58 CA LEU A 5 19.220 15.809 12.241 1.00 0.00 C ATOM 59 C LEU A 5 18.821 16.452 10.917 1.00 0.00 C ATOM 60 O LEU A 5 19.128 17.609 10.662 1.00 0.00 O ATOM 61 CB LEU A 5 19.929 14.450 12.092 1.00 0.00 C ATOM 62 CG LEU A 5 21.250 14.535 11.301 1.00 0.00 C ATOM 63 CD1 LEU A 5 22.333 15.318 12.047 1.00 0.00 C ATOM 64 CD2 LEU A 5 21.766 13.121 11.043 1.00 0.00 C ATOM 0 H LEU A 5 18.494 15.867 14.132 1.00 0.00 H new ATOM 0 HA LEU A 5 19.943 16.517 12.647 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.132 14.043 13.083 1.00 0.00 H new ATOM 0 HB3 LEU A 5 19.258 13.751 11.592 1.00 0.00 H new ATOM 0 HG LEU A 5 21.039 15.061 10.370 1.00 0.00 H new ATOM 0 HD11 LEU A 5 23.241 15.347 11.445 1.00 0.00 H new ATOM 0 HD12 LEU A 5 21.986 16.335 12.229 1.00 0.00 H new ATOM 0 HD13 LEU A 5 22.544 14.831 12.999 1.00 0.00 H new ATOM 0 HD21 LEU A 5 22.700 13.171 10.484 1.00 0.00 H new ATOM 0 HD22 LEU A 5 21.939 12.618 11.994 1.00 0.00 H new ATOM 0 HD23 LEU A 5 21.028 12.564 10.467 1.00 0.00 H new ATOM 76 N ARG A 6 17.997 15.732 10.174 1.00 0.00 N ATOM 77 CA ARG A 6 17.332 16.187 8.943 1.00 0.00 C ATOM 78 C ARG A 6 16.494 17.443 9.193 1.00 0.00 C ATOM 79 O ARG A 6 16.621 18.423 8.468 1.00 0.00 O ATOM 80 CB ARG A 6 16.447 15.067 8.383 1.00 0.00 C ATOM 81 CG ARG A 6 17.258 13.832 7.952 1.00 0.00 C ATOM 82 CD ARG A 6 16.344 12.662 7.568 1.00 0.00 C ATOM 83 NE ARG A 6 15.528 12.244 8.721 1.00 0.00 N ATOM 84 CZ ARG A 6 14.240 12.437 8.937 1.00 0.00 C ATOM 85 NH1 ARG A 6 13.422 12.941 8.059 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 13.761 12.143 10.106 1.00 0.00 N ATOM 0 H ARG A 6 17.756 14.770 10.415 1.00 0.00 H new ATOM 0 HA ARG A 6 18.103 16.438 8.215 1.00 0.00 H new ATOM 0 HB2 ARG A 6 15.718 14.773 9.138 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.886 15.445 7.528 1.00 0.00 H new ATOM 0 HG2 ARG A 6 17.894 14.091 7.105 1.00 0.00 H new ATOM 0 HG3 ARG A 6 17.918 13.528 8.765 1.00 0.00 H new ATOM 0 HD2 ARG A 6 15.695 12.956 6.743 1.00 0.00 H new ATOM 0 HD3 ARG A 6 16.945 11.823 7.217 1.00 0.00 H new ATOM 0 HE ARG A 6 16.026 11.736 9.452 1.00 0.00 H new ATOM 0 HH11 ARG A 6 13.767 13.214 7.138 1.00 0.00 H new ATOM 0 HH12 ARG A 6 12.436 13.063 8.291 1.00 0.00 H new ATOM 0 HH21 ARG A 6 14.376 11.773 10.831 1.00 0.00 H new ATOM 0 HH22 ARG A 6 12.769 12.282 10.301 1.00 0.00 H new ATOM 100 N ARG A 7 15.651 17.441 10.234 1.00 0.00 N ATOM 101 CA ARG A 7 14.869 18.612 10.677 1.00 0.00 C ATOM 102 C ARG A 7 15.694 19.562 11.548 1.00 0.00 C ATOM 103 O ARG A 7 15.456 20.769 11.492 1.00 0.00 O ATOM 104 CB ARG A 7 13.587 18.172 11.407 1.00 0.00 C ATOM 105 CG ARG A 7 12.443 17.716 10.488 1.00 0.00 C ATOM 106 CD ARG A 7 12.643 16.318 9.893 1.00 0.00 C ATOM 107 NE ARG A 7 11.399 15.826 9.281 1.00 0.00 N ATOM 108 CZ ARG A 7 11.115 15.738 7.995 1.00 0.00 C ATOM 109 NH1 ARG A 7 11.912 16.169 7.059 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 9.999 15.197 7.620 1.00 0.00 N ATOM 0 H ARG A 7 15.488 16.612 10.805 1.00 0.00 H new ATOM 0 HA ARG A 7 14.584 19.164 9.781 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.835 17.356 12.086 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.233 19.001 12.020 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.510 17.730 11.051 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.335 18.434 9.675 1.00 0.00 H new ATOM 0 HD2 ARG A 7 13.435 16.347 9.144 1.00 0.00 H new ATOM 0 HD3 ARG A 7 12.967 15.629 10.673 1.00 0.00 H new ATOM 0 HE ARG A 7 10.671 15.517 9.925 1.00 0.00 H new ATOM 0 HH11 ARG A 7 12.803 16.599 7.306 1.00 0.00 H new ATOM 0 HH12 ARG A 7 11.645 16.077 6.079 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.345 14.842 8.317 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.775 15.126 6.627 1.00 0.00 H new ATOM 124 N CYS A 8 16.685 19.041 12.290 1.00 0.00 N ATOM 125 CA CYS A 8 17.610 19.866 13.082 1.00 0.00 C ATOM 126 C CYS A 8 18.349 20.898 12.195 1.00 0.00 C ATOM 127 O CYS A 8 18.340 22.094 12.477 1.00 0.00 O ATOM 128 CB CYS A 8 18.621 18.960 13.799 1.00 0.00 C ATOM 129 SG CYS A 8 20.001 19.763 14.664 1.00 0.00 S ATOM 0 H CYS A 8 16.867 18.040 12.357 1.00 0.00 H new ATOM 0 HA CYS A 8 17.030 20.421 13.819 1.00 0.00 H new ATOM 0 HB2 CYS A 8 18.076 18.356 14.524 1.00 0.00 H new ATOM 0 HB3 CYS A 8 19.039 18.274 13.062 1.00 0.00 H new ATOM 134 N GLU A 9 18.924 20.444 11.073 1.00 0.00 N ATOM 135 CA GLU A 9 19.614 21.273 10.071 1.00 0.00 C ATOM 136 C GLU A 9 18.724 22.407 9.545 1.00 0.00 C ATOM 137 O GLU A 9 19.149 23.562 9.523 1.00 0.00 O ATOM 138 CB GLU A 9 20.054 20.380 8.896 1.00 0.00 C ATOM 139 CG GLU A 9 21.185 19.392 9.237 1.00 0.00 C ATOM 140 CD GLU A 9 22.569 19.867 8.782 1.00 0.00 C ATOM 141 OE1 GLU A 9 23.358 19.016 8.293 1.00 0.00 O ATOM 142 OE2 GLU A 9 22.867 21.074 8.908 1.00 0.00 O1- ATOM 0 H GLU A 9 18.922 19.454 10.828 1.00 0.00 H new ATOM 0 HA GLU A 9 20.478 21.731 10.553 1.00 0.00 H new ATOM 0 HB2 GLU A 9 19.191 19.817 8.540 1.00 0.00 H new ATOM 0 HB3 GLU A 9 20.380 21.017 8.074 1.00 0.00 H new ATOM 0 HG2 GLU A 9 21.202 19.229 10.315 1.00 0.00 H new ATOM 0 HG3 GLU A 9 20.969 18.430 8.772 1.00 0.00 H new ATOM 149 N LEU A 10 17.473 22.098 9.178 1.00 0.00 N ATOM 150 CA LEU A 10 16.519 23.092 8.659 1.00 0.00 C ATOM 151 C LEU A 10 16.111 24.128 9.710 1.00 0.00 C ATOM 152 O LEU A 10 15.903 25.293 9.370 1.00 0.00 O ATOM 153 CB LEU A 10 15.275 22.402 8.079 1.00 0.00 C ATOM 154 CG LEU A 10 15.573 21.404 6.949 1.00 0.00 C ATOM 155 CD1 LEU A 10 14.255 20.890 6.372 1.00 0.00 C ATOM 156 CD2 LEU A 10 16.388 22.016 5.804 1.00 0.00 C ATOM 0 H LEU A 10 17.092 21.153 9.232 1.00 0.00 H new ATOM 0 HA LEU A 10 17.034 23.630 7.863 1.00 0.00 H new ATOM 0 HB2 LEU A 10 14.757 21.879 8.882 1.00 0.00 H new ATOM 0 HB3 LEU A 10 14.593 23.165 7.703 1.00 0.00 H new ATOM 0 HG LEU A 10 16.165 20.601 7.388 1.00 0.00 H new ATOM 0 HD11 LEU A 10 14.461 20.181 5.570 1.00 0.00 H new ATOM 0 HD12 LEU A 10 13.683 20.394 7.156 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.679 21.727 5.978 1.00 0.00 H new ATOM 0 HD21 LEU A 10 16.565 21.260 5.039 1.00 0.00 H new ATOM 0 HD22 LEU A 10 15.836 22.850 5.370 1.00 0.00 H new ATOM 0 HD23 LEU A 10 17.343 22.374 6.188 1.00 0.00 H new ATOM 168 N SER A 11 16.048 23.729 10.983 1.00 0.00 N ATOM 169 CA SER A 11 15.861 24.669 12.093 1.00 0.00 C ATOM 170 C SER A 11 17.056 25.630 12.207 1.00 0.00 C ATOM 171 O SER A 11 16.873 26.853 12.218 1.00 0.00 O ATOM 172 CB SER A 11 15.614 23.910 13.399 1.00 0.00 C ATOM 173 OG SER A 11 15.189 24.816 14.393 1.00 0.00 O ATOM 0 H SER A 11 16.124 22.754 11.273 1.00 0.00 H new ATOM 0 HA SER A 11 14.979 25.277 11.891 1.00 0.00 H new ATOM 0 HB2 SER A 11 14.859 23.139 13.247 1.00 0.00 H new ATOM 0 HB3 SER A 11 16.526 23.405 13.717 1.00 0.00 H new ATOM 0 HG SER A 11 15.029 24.332 15.230 1.00 0.00 H new ATOM 179 N CYS A 12 18.288 25.104 12.160 1.00 0.00 N ATOM 180 CA CYS A 12 19.533 25.878 12.238 1.00 0.00 C ATOM 181 C CYS A 12 19.768 26.870 11.081 1.00 0.00 C ATOM 182 O CYS A 12 20.446 27.886 11.278 1.00 0.00 O ATOM 183 CB CYS A 12 20.712 24.907 12.351 1.00 0.00 C ATOM 184 SG CYS A 12 20.835 24.075 13.953 1.00 0.00 S ATOM 0 H CYS A 12 18.449 24.101 12.064 1.00 0.00 H new ATOM 0 HA CYS A 12 19.443 26.507 13.124 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.624 24.153 11.568 1.00 0.00 H new ATOM 0 HB3 CYS A 12 21.637 25.453 12.165 1.00 0.00 H new ATOM 189 N ARG A 13 19.164 26.669 9.898 1.00 0.00 N ATOM 190 CA ARG A 13 19.194 27.666 8.808 1.00 0.00 C ATOM 191 C ARG A 13 18.555 29.006 9.190 1.00 0.00 C ATOM 192 O ARG A 13 18.880 30.009 8.561 1.00 0.00 O ATOM 193 CB ARG A 13 18.503 27.150 7.545 1.00 0.00 C ATOM 194 CG ARG A 13 18.961 25.798 7.001 1.00 0.00 C ATOM 195 CD ARG A 13 20.472 25.628 6.835 1.00 0.00 C ATOM 196 NE ARG A 13 20.773 24.351 6.160 1.00 0.00 N ATOM 197 CZ ARG A 13 21.560 23.380 6.586 1.00 0.00 C ATOM 198 NH1 ARG A 13 22.216 23.431 7.704 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 21.693 22.306 5.870 1.00 0.00 N ATOM 0 H ARG A 13 18.646 25.821 9.669 1.00 0.00 H new ATOM 0 HA ARG A 13 20.254 27.831 8.616 1.00 0.00 H new ATOM 0 HB2 ARG A 13 17.434 27.088 7.746 1.00 0.00 H new ATOM 0 HB3 ARG A 13 18.637 27.893 6.759 1.00 0.00 H new ATOM 0 HG2 ARG A 13 18.597 25.016 7.668 1.00 0.00 H new ATOM 0 HG3 ARG A 13 18.487 25.637 6.033 1.00 0.00 H new ATOM 0 HD2 ARG A 13 20.877 26.458 6.255 1.00 0.00 H new ATOM 0 HD3 ARG A 13 20.957 25.654 7.811 1.00 0.00 H new ATOM 0 HE ARG A 13 20.320 24.201 5.259 1.00 0.00 H new ATOM 0 HH11 ARG A 13 22.138 24.252 8.304 1.00 0.00 H new ATOM 0 HH12 ARG A 13 22.810 22.650 7.983 1.00 0.00 H new ATOM 0 HH21 ARG A 13 21.192 22.217 4.986 1.00 0.00 H new ATOM 0 HH22 ARG A 13 22.299 21.551 6.191 1.00 0.00 H new ATOM 213 N SER A 14 17.759 29.071 10.261 1.00 0.00 N ATOM 214 CA SER A 14 17.279 30.343 10.834 1.00 0.00 C ATOM 215 C SER A 14 18.415 31.341 11.100 1.00 0.00 C ATOM 216 O SER A 14 18.231 32.535 10.880 1.00 0.00 O ATOM 217 CB SER A 14 16.507 30.098 12.134 1.00 0.00 C ATOM 218 OG SER A 14 17.283 29.375 13.079 1.00 0.00 O ATOM 0 H SER A 14 17.426 28.246 10.759 1.00 0.00 H new ATOM 0 HA SER A 14 16.617 30.782 10.087 1.00 0.00 H new ATOM 0 HB2 SER A 14 16.207 31.053 12.565 1.00 0.00 H new ATOM 0 HB3 SER A 14 15.593 29.546 11.916 1.00 0.00 H new ATOM 0 HG SER A 14 17.089 28.418 12.998 1.00 0.00 H new ATOM 224 N LEU A 15 19.611 30.867 11.474 1.00 0.00 N ATOM 225 CA LEU A 15 20.824 31.680 11.623 1.00 0.00 C ATOM 226 C LEU A 15 21.899 31.327 10.576 1.00 0.00 C ATOM 227 O LEU A 15 23.039 31.784 10.675 1.00 0.00 O ATOM 228 CB LEU A 15 21.321 31.562 13.076 1.00 0.00 C ATOM 229 CG LEU A 15 20.309 32.025 14.143 1.00 0.00 C ATOM 230 CD1 LEU A 15 20.872 31.751 15.538 1.00 0.00 C ATOM 231 CD2 LEU A 15 19.988 33.518 14.041 1.00 0.00 C ATOM 0 H LEU A 15 19.765 29.881 11.687 1.00 0.00 H new ATOM 0 HA LEU A 15 20.588 32.726 11.425 1.00 0.00 H new ATOM 0 HB2 LEU A 15 21.585 30.523 13.272 1.00 0.00 H new ATOM 0 HB3 LEU A 15 22.234 32.148 13.182 1.00 0.00 H new ATOM 0 HG LEU A 15 19.390 31.465 13.970 1.00 0.00 H new ATOM 0 HD11 LEU A 15 20.155 32.079 16.291 1.00 0.00 H new ATOM 0 HD12 LEU A 15 21.055 30.683 15.653 1.00 0.00 H new ATOM 0 HD13 LEU A 15 21.807 32.296 15.666 1.00 0.00 H new ATOM 0 HD21 LEU A 15 19.271 33.790 14.816 1.00 0.00 H new ATOM 0 HD22 LEU A 15 20.902 34.097 14.174 1.00 0.00 H new ATOM 0 HD23 LEU A 15 19.562 33.732 13.061 1.00 0.00 H new ATOM 243 N GLY A 16 21.546 30.535 9.555 1.00 0.00 N ATOM 244 CA GLY A 16 22.436 30.102 8.470 1.00 0.00 C ATOM 245 C GLY A 16 23.419 28.997 8.875 1.00 0.00 C ATOM 246 O GLY A 16 24.486 28.881 8.269 1.00 0.00 O ATOM 0 H GLY A 16 20.600 30.165 9.459 1.00 0.00 H new ATOM 0 HA2 GLY A 16 21.830 29.748 7.636 1.00 0.00 H new ATOM 0 HA3 GLY A 16 23.000 30.963 8.111 1.00 0.00 H new ATOM 250 N LEU A 17 23.099 28.233 9.925 1.00 0.00 N ATOM 251 CA LEU A 17 24.008 27.274 10.559 1.00 0.00 C ATOM 252 C LEU A 17 23.744 25.825 10.133 1.00 0.00 C ATOM 253 O LEU A 17 22.659 25.461 9.669 1.00 0.00 O ATOM 254 CB LEU A 17 23.914 27.350 12.100 1.00 0.00 C ATOM 255 CG LEU A 17 23.958 28.746 12.728 1.00 0.00 C ATOM 256 CD1 LEU A 17 23.534 28.767 14.194 1.00 0.00 C ATOM 257 CD2 LEU A 17 25.366 29.307 12.668 1.00 0.00 C ATOM 0 H LEU A 17 22.180 28.265 10.367 1.00 0.00 H new ATOM 0 HA LEU A 17 25.006 27.557 10.224 1.00 0.00 H new ATOM 0 HB2 LEU A 17 22.986 26.869 12.408 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.731 26.763 12.519 1.00 0.00 H new ATOM 0 HG LEU A 17 23.254 29.344 12.149 1.00 0.00 H new ATOM 0 HD11 LEU A 17 23.589 29.787 14.574 1.00 0.00 H new ATOM 0 HD12 LEU A 17 22.511 28.402 14.282 1.00 0.00 H new ATOM 0 HD13 LEU A 17 24.199 28.127 14.774 1.00 0.00 H new ATOM 0 HD21 LEU A 17 25.382 30.300 13.118 1.00 0.00 H new ATOM 0 HD22 LEU A 17 26.043 28.650 13.214 1.00 0.00 H new ATOM 0 HD23 LEU A 17 25.687 29.375 11.628 1.00 0.00 H new ATOM 269 N LEU A 18 24.752 24.993 10.366 1.00 0.00 N ATOM 270 CA LEU A 18 24.680 23.533 10.328 1.00 0.00 C ATOM 271 C LEU A 18 24.063 23.034 11.641 1.00 0.00 C ATOM 272 O LEU A 18 24.320 23.604 12.703 1.00 0.00 O ATOM 273 CB LEU A 18 26.084 22.938 10.121 1.00 0.00 C ATOM 274 CG LEU A 18 26.641 23.136 8.703 1.00 0.00 C ATOM 275 CD1 LEU A 18 28.152 22.911 8.699 1.00 0.00 C ATOM 276 CD2 LEU A 18 26.011 22.167 7.704 1.00 0.00 C ATOM 0 H LEU A 18 25.686 25.331 10.598 1.00 0.00 H new ATOM 0 HA LEU A 18 24.056 23.213 9.494 1.00 0.00 H new ATOM 0 HB2 LEU A 18 26.769 23.392 10.837 1.00 0.00 H new ATOM 0 HB3 LEU A 18 26.052 21.871 10.343 1.00 0.00 H new ATOM 0 HG LEU A 18 26.401 24.156 8.404 1.00 0.00 H new ATOM 0 HD11 LEU A 18 28.538 23.053 7.690 1.00 0.00 H new ATOM 0 HD12 LEU A 18 28.628 23.623 9.373 1.00 0.00 H new ATOM 0 HD13 LEU A 18 28.370 21.896 9.031 1.00 0.00 H new ATOM 0 HD21 LEU A 18 26.432 22.340 6.714 1.00 0.00 H new ATOM 0 HD22 LEU A 18 26.217 21.142 8.012 1.00 0.00 H new ATOM 0 HD23 LEU A 18 24.933 22.326 7.673 1.00 0.00 H new ATOM 288 N GLY A 19 23.255 21.976 11.565 1.00 0.00 N ATOM 289 CA GLY A 19 22.595 21.337 12.711 1.00 0.00 C ATOM 290 C GLY A 19 23.152 19.944 13.006 1.00 0.00 C ATOM 291 O GLY A 19 23.272 19.119 12.098 1.00 0.00 O ATOM 0 H GLY A 19 23.033 21.524 10.678 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.715 21.967 13.593 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.525 21.263 12.515 1.00 0.00 H new ATOM 295 N LYS A 20 23.501 19.681 14.272 1.00 0.00 N ATOM 296 CA LYS A 20 24.196 18.465 14.725 1.00 0.00 C ATOM 297 C LYS A 20 23.632 17.919 16.040 1.00 0.00 C ATOM 298 O LYS A 20 23.021 18.656 16.817 1.00 0.00 O ATOM 299 CB LYS A 20 25.696 18.743 14.837 1.00 0.00 C ATOM 300 CG LYS A 20 26.279 19.072 13.455 1.00 0.00 C ATOM 301 CD LYS A 20 27.790 19.216 13.525 1.00 0.00 C ATOM 302 CE LYS A 20 28.544 17.886 13.653 1.00 0.00 C ATOM 303 NZ LYS A 20 28.545 17.103 12.394 1.00 0.00 N1+ ATOM 0 H LYS A 20 23.302 20.328 15.035 1.00 0.00 H new ATOM 0 HA LYS A 20 24.029 17.687 13.980 1.00 0.00 H new ATOM 0 HB2 LYS A 20 25.869 19.575 15.520 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.204 17.875 15.257 1.00 0.00 H new ATOM 0 HG2 LYS A 20 26.017 18.285 12.748 1.00 0.00 H new ATOM 0 HG3 LYS A 20 25.838 19.996 13.080 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.136 19.732 12.630 1.00 0.00 H new ATOM 0 HD3 LYS A 20 28.044 19.848 14.376 1.00 0.00 H new ATOM 0 HE2 LYS A 20 29.573 18.084 13.953 1.00 0.00 H new ATOM 0 HE3 LYS A 20 28.090 17.291 14.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 29.068 16.215 12.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 27.566 16.888 12.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 29.003 17.656 11.642 1.00 0.00 H new ATOM 317 N CYS A 21 23.835 16.625 16.280 1.00 0.00 N ATOM 318 CA CYS A 21 23.456 15.943 17.519 1.00 0.00 C ATOM 319 C CYS A 21 24.549 16.033 18.596 1.00 0.00 C ATOM 320 O CYS A 21 25.726 15.800 18.295 1.00 0.00 O ATOM 321 CB CYS A 21 23.144 14.474 17.206 1.00 0.00 C ATOM 322 SG CYS A 21 22.539 13.511 18.623 1.00 0.00 S ATOM 0 H CYS A 21 24.279 16.005 15.602 1.00 0.00 H new ATOM 0 HA CYS A 21 22.574 16.442 17.921 1.00 0.00 H new ATOM 0 HB2 CYS A 21 22.398 14.436 16.412 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.046 13.999 16.819 1.00 0.00 H new ATOM 327 N ILE A 22 24.148 16.297 19.847 1.00 0.00 N ATOM 328 CA ILE A 22 25.046 16.389 21.016 1.00 0.00 C ATOM 329 C ILE A 22 24.511 15.653 22.255 1.00 0.00 C ATOM 330 O ILE A 22 24.515 16.168 23.377 1.00 0.00 O ATOM 331 CB ILE A 22 25.437 17.857 21.307 1.00 0.00 C ATOM 332 CG1 ILE A 22 24.203 18.755 21.556 1.00 0.00 C ATOM 333 CG2 ILE A 22 26.324 18.439 20.196 1.00 0.00 C ATOM 334 CD1 ILE A 22 24.528 19.958 22.445 1.00 0.00 C ATOM 0 H ILE A 22 23.169 16.457 20.084 1.00 0.00 H new ATOM 0 HA ILE A 22 25.961 15.858 20.752 1.00 0.00 H new ATOM 0 HB ILE A 22 26.019 17.844 22.229 1.00 0.00 H new ATOM 0 HG12 ILE A 22 23.814 19.107 20.600 1.00 0.00 H new ATOM 0 HG13 ILE A 22 23.415 18.164 22.023 1.00 0.00 H new ATOM 0 HG21 ILE A 22 26.578 19.471 20.436 1.00 0.00 H new ATOM 0 HG22 ILE A 22 27.238 17.850 20.114 1.00 0.00 H new ATOM 0 HG23 ILE A 22 25.787 18.409 19.248 1.00 0.00 H new ATOM 0 HD11 ILE A 22 23.629 20.557 22.590 1.00 0.00 H new ATOM 0 HD12 ILE A 22 24.891 19.609 23.412 1.00 0.00 H new ATOM 0 HD13 ILE A 22 25.296 20.566 21.968 1.00 0.00 H new ATOM 346 N GLY A 23 24.005 14.439 22.051 1.00 0.00 N ATOM 347 CA GLY A 23 23.375 13.610 23.076 1.00 0.00 C ATOM 348 C GLY A 23 21.926 14.034 23.302 1.00 0.00 C ATOM 349 O GLY A 23 21.647 14.905 24.128 1.00 0.00 O ATOM 0 H GLY A 23 24.023 13.990 21.135 1.00 0.00 H new ATOM 0 HA2 GLY A 23 23.409 12.563 22.775 1.00 0.00 H new ATOM 0 HA3 GLY A 23 23.932 13.692 24.009 1.00 0.00 H new ATOM 353 N GLU A 24 21.013 13.400 22.565 1.00 0.00 N ATOM 354 CA GLU A 24 19.536 13.539 22.634 1.00 0.00 C ATOM 355 C GLU A 24 18.937 14.908 22.230 1.00 0.00 C ATOM 356 O GLU A 24 17.719 15.039 22.102 1.00 0.00 O ATOM 357 CB GLU A 24 18.995 13.067 24.000 1.00 0.00 C ATOM 358 CG GLU A 24 19.202 11.569 24.254 1.00 0.00 C ATOM 359 CD GLU A 24 20.607 11.199 24.728 1.00 0.00 C ATOM 360 OE1 GLU A 24 21.266 10.371 24.056 1.00 0.00 O ATOM 361 OE2 GLU A 24 21.048 11.684 25.799 1.00 0.00 O1- ATOM 0 H GLU A 24 21.293 12.727 21.852 1.00 0.00 H new ATOM 0 HA GLU A 24 19.184 12.876 21.844 1.00 0.00 H new ATOM 0 HB2 GLU A 24 19.486 13.633 24.792 1.00 0.00 H new ATOM 0 HB3 GLU A 24 17.930 13.294 24.059 1.00 0.00 H new ATOM 0 HG2 GLU A 24 18.480 11.236 25.000 1.00 0.00 H new ATOM 0 HG3 GLU A 24 18.986 11.024 23.335 1.00 0.00 H new ATOM 368 N GLU A 25 19.767 15.922 21.980 1.00 0.00 N ATOM 369 CA GLU A 25 19.352 17.283 21.627 1.00 0.00 C ATOM 370 C GLU A 25 20.142 17.814 20.422 1.00 0.00 C ATOM 371 O GLU A 25 21.340 17.554 20.261 1.00 0.00 O ATOM 372 CB GLU A 25 19.465 18.168 22.883 1.00 0.00 C ATOM 373 CG GLU A 25 19.413 19.684 22.652 1.00 0.00 C ATOM 374 CD GLU A 25 19.244 20.463 23.955 1.00 0.00 C ATOM 375 OE1 GLU A 25 18.564 21.523 23.945 1.00 0.00 O ATOM 376 OE2 GLU A 25 19.805 20.083 25.004 1.00 0.00 O1- ATOM 0 H GLU A 25 20.781 15.816 22.019 1.00 0.00 H new ATOM 0 HA GLU A 25 18.311 17.293 21.303 1.00 0.00 H new ATOM 0 HB2 GLU A 25 18.659 17.898 23.566 1.00 0.00 H new ATOM 0 HB3 GLU A 25 20.402 17.930 23.386 1.00 0.00 H new ATOM 0 HG2 GLU A 25 20.328 20.005 22.155 1.00 0.00 H new ATOM 0 HG3 GLU A 25 18.587 19.919 21.981 1.00 0.00 H new ATOM 383 N CYS A 26 19.444 18.566 19.571 1.00 0.00 N ATOM 384 CA CYS A 26 20.006 19.310 18.444 1.00 0.00 C ATOM 385 C CYS A 26 20.651 20.626 18.907 1.00 0.00 C ATOM 386 O CYS A 26 20.041 21.395 19.661 1.00 0.00 O ATOM 387 CB CYS A 26 18.859 19.579 17.463 1.00 0.00 C ATOM 388 SG CYS A 26 19.127 20.813 16.161 1.00 0.00 S ATOM 0 H CYS A 26 18.433 18.678 19.651 1.00 0.00 H new ATOM 0 HA CYS A 26 20.796 18.731 17.966 1.00 0.00 H new ATOM 0 HB2 CYS A 26 18.603 18.635 16.982 1.00 0.00 H new ATOM 0 HB3 CYS A 26 17.989 19.888 18.042 1.00 0.00 H new ATOM 393 N LYS A 27 21.854 20.931 18.407 1.00 0.00 N ATOM 394 CA LYS A 27 22.513 22.235 18.596 1.00 0.00 C ATOM 395 C LYS A 27 23.307 22.644 17.350 1.00 0.00 C ATOM 396 O LYS A 27 24.025 21.829 16.765 1.00 0.00 O ATOM 397 CB LYS A 27 23.403 22.190 19.852 1.00 0.00 C ATOM 398 CG LYS A 27 23.747 23.590 20.393 1.00 0.00 C ATOM 399 CD LYS A 27 22.676 24.169 21.332 1.00 0.00 C ATOM 400 CE LYS A 27 22.772 23.549 22.732 1.00 0.00 C ATOM 401 NZ LYS A 27 21.867 24.217 23.697 1.00 0.00 N1+ ATOM 0 H LYS A 27 22.406 20.275 17.854 1.00 0.00 H new ATOM 0 HA LYS A 27 21.749 22.998 18.744 1.00 0.00 H new ATOM 0 HB2 LYS A 27 22.896 21.620 20.630 1.00 0.00 H new ATOM 0 HB3 LYS A 27 24.326 21.659 19.618 1.00 0.00 H new ATOM 0 HG2 LYS A 27 24.697 23.541 20.926 1.00 0.00 H new ATOM 0 HG3 LYS A 27 23.887 24.270 19.553 1.00 0.00 H new ATOM 0 HD2 LYS A 27 22.795 25.250 21.401 1.00 0.00 H new ATOM 0 HD3 LYS A 27 21.686 23.984 20.916 1.00 0.00 H new ATOM 0 HE2 LYS A 27 22.525 22.489 22.677 1.00 0.00 H new ATOM 0 HE3 LYS A 27 23.799 23.619 23.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 21.962 23.768 24.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 22.119 25.223 23.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 20.884 24.129 23.369 1.00 0.00 H new ATOM 415 N CYS A 28 23.164 23.905 16.954 1.00 0.00 N ATOM 416 CA CYS A 28 23.796 24.476 15.766 1.00 0.00 C ATOM 417 C CYS A 28 25.294 24.785 15.967 1.00 0.00 C ATOM 418 O CYS A 28 25.780 24.795 17.105 1.00 0.00 O ATOM 419 CB CYS A 28 23.035 25.740 15.364 1.00 0.00 C ATOM 420 SG CYS A 28 21.226 25.584 15.264 1.00 0.00 S ATOM 0 H CYS A 28 22.590 24.577 17.463 1.00 0.00 H new ATOM 0 HA CYS A 28 23.748 23.732 14.971 1.00 0.00 H new ATOM 0 HB2 CYS A 28 23.273 26.527 16.080 1.00 0.00 H new ATOM 0 HB3 CYS A 28 23.405 26.070 14.393 1.00 0.00 H new ATOM 425 N VAL A 29 26.020 25.061 14.872 1.00 0.00 N ATOM 426 CA VAL A 29 27.481 25.298 14.892 1.00 0.00 C ATOM 427 C VAL A 29 27.910 26.417 13.917 1.00 0.00 C ATOM 428 O VAL A 29 27.337 26.522 12.831 1.00 0.00 O ATOM 429 CB VAL A 29 28.282 24.001 14.639 1.00 0.00 C ATOM 430 CG1 VAL A 29 27.953 22.899 15.647 1.00 0.00 C ATOM 431 CG2 VAL A 29 28.094 23.413 13.237 1.00 0.00 C ATOM 0 H VAL A 29 25.612 25.127 13.940 1.00 0.00 H new ATOM 0 HA VAL A 29 27.719 25.641 15.899 1.00 0.00 H new ATOM 0 HB VAL A 29 29.318 24.322 14.751 1.00 0.00 H new ATOM 0 HG11 VAL A 29 28.544 22.011 15.422 1.00 0.00 H new ATOM 0 HG12 VAL A 29 28.187 23.245 16.654 1.00 0.00 H new ATOM 0 HG13 VAL A 29 26.893 22.654 15.585 1.00 0.00 H new ATOM 0 HG21 VAL A 29 28.689 22.505 13.140 1.00 0.00 H new ATOM 0 HG22 VAL A 29 27.042 23.175 13.080 1.00 0.00 H new ATOM 0 HG23 VAL A 29 28.417 24.140 12.491 1.00 0.00 H new ATOM 441 N PRO A 30 28.900 27.267 14.268 1.00 0.00 N ATOM 442 CA PRO A 30 29.247 28.494 13.526 1.00 0.00 C ATOM 443 C PRO A 30 29.996 28.305 12.192 1.00 0.00 C ATOM 444 O PRO A 30 30.271 29.293 11.504 1.00 0.00 O ATOM 445 CB PRO A 30 30.082 29.316 14.513 1.00 0.00 C ATOM 446 CG PRO A 30 30.744 28.269 15.404 1.00 0.00 C ATOM 447 CD PRO A 30 29.675 27.188 15.501 1.00 0.00 C ATOM 0 HA PRO A 30 28.326 28.977 13.200 1.00 0.00 H new ATOM 0 HB2 PRO A 30 30.823 29.926 13.997 1.00 0.00 H new ATOM 0 HB3 PRO A 30 29.458 29.996 15.093 1.00 0.00 H new ATOM 0 HG2 PRO A 30 31.666 27.888 14.965 1.00 0.00 H new ATOM 0 HG3 PRO A 30 31.000 28.674 16.383 1.00 0.00 H new ATOM 0 HD2 PRO A 30 30.127 26.203 15.613 1.00 0.00 H new ATOM 0 HD3 PRO A 30 29.038 27.348 16.371 1.00 0.00 H new ATOM 455 N HIS A 31 30.357 27.065 11.849 1.00 0.00 N ATOM 456 CA HIS A 31 31.179 26.633 10.716 1.00 0.00 C ATOM 457 C HIS A 31 30.727 27.078 9.328 1.00 0.00 C ATOM 458 O HIS A 31 31.630 27.299 8.489 1.00 0.00 O ATOM 459 CB HIS A 31 31.284 25.107 10.815 1.00 0.00 C ATOM 460 CG HIS A 31 31.945 24.643 12.084 1.00 0.00 C ATOM 461 ND1 HIS A 31 31.465 24.806 13.379 1.00 0.00 N ATOM 462 CD2 HIS A 31 33.166 24.073 12.151 1.00 0.00 C ATOM 463 CE1 HIS A 31 32.381 24.254 14.193 1.00 0.00 C ATOM 464 NE2 HIS A 31 33.422 23.818 13.476 1.00 0.00 N ATOM 465 OXT HIS A 31 29.515 27.110 9.039 1.00 0.00 O1- ATOM 0 H HIS A 31 30.054 26.267 12.408 1.00 0.00 H new ATOM 0 HA HIS A 31 32.144 27.133 10.803 1.00 0.00 H new ATOM 0 HB2 HIS A 31 30.285 24.675 10.754 1.00 0.00 H new ATOM 0 HB3 HIS A 31 31.847 24.731 9.961 1.00 0.00 H new ATOM 0 HD2 HIS A 31 33.820 23.858 11.319 1.00 0.00 H new ATOM 0 HE1 HIS A 31 32.290 24.174 15.266 1.00 0.00 H new ATOM 0 HE2 HIS A 31 34.261 23.373 13.849 1.00 0.00 H new