USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 206 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 26 HIS : no HE2:sc= -3.01 K(o=-3.7,f=-9.4!) USER MOD Set 1.2: A 28 TYR OH : rot 6:sc= -0.691 USER MOD Set 2.1: A 6 CYS SG : rot 131:sc= -21.5! USER MOD Set 2.2: A 25 CYS SG : rot -114:sc= -20.1! USER MOD Single : A 1 ALA N :NH3+ -118:sc= 0.114 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.127 X(o=-0.13,f=-0.13) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN :FLIP amide:sc= -0.326 F(o=-1.1,f=-0.33) USER MOD Single : A 13 LYS NZ :NH3+ -166:sc= -0.0412 (180deg=-0.379) USER MOD Single : A 17 ASN : amide:sc= -1.87 K(o=-1.9,f=-2.8) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -1.03 X(o=-1,f=-1.3) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.249 -1.630 -3.489 1.00 42.21 N ATOM 2 CA ALA A 1 1.158 -1.386 -3.785 1.00 33.25 C ATOM 3 C ALA A 1 1.515 0.082 -3.581 1.00 0.21 C ATOM 4 O ALA A 1 0.637 0.926 -3.398 1.00 30.01 O ATOM 5 CB ALA A 1 1.480 -1.818 -5.207 1.00 45.54 C ATOM 0 H1 ALA A 1 -0.326 -2.297 -2.695 1.00 42.21 H new ATOM 0 H2 ALA A 1 -0.711 -0.734 -3.234 1.00 42.21 H new ATOM 0 H3 ALA A 1 -0.715 -2.033 -4.327 1.00 42.21 H new ATOM 0 HA ALA A 1 1.758 -1.977 -3.093 1.00 33.25 H new ATOM 0 HB1 ALA A 1 2.533 -1.630 -5.415 1.00 45.54 H new ATOM 0 HB2 ALA A 1 1.272 -2.882 -5.320 1.00 45.54 H new ATOM 0 HB3 ALA A 1 0.866 -1.252 -5.907 1.00 45.54 H new ATOM 11 N CYS A 2 2.809 0.381 -3.613 1.00 43.31 N ATOM 12 CA CYS A 2 3.284 1.748 -3.431 1.00 33.20 C ATOM 13 C CYS A 2 3.112 2.558 -4.712 1.00 41.54 C ATOM 14 O CYS A 2 3.780 2.305 -5.715 1.00 25.23 O ATOM 15 CB CYS A 2 4.754 1.747 -3.008 1.00 10.32 C ATOM 16 SG CYS A 2 5.015 1.469 -1.227 1.00 32.55 S ATOM 0 H CYS A 2 3.548 -0.305 -3.763 1.00 43.31 H new ATOM 0 HA CYS A 2 2.688 2.212 -2.646 1.00 33.20 H new ATOM 0 HB2 CYS A 2 5.281 0.974 -3.567 1.00 10.32 H new ATOM 0 HB3 CYS A 2 5.201 2.701 -3.285 1.00 10.32 H new ATOM 21 N VAL A 3 2.212 3.535 -4.672 1.00 14.41 N ATOM 22 CA VAL A 3 1.952 4.385 -5.828 1.00 65.33 C ATOM 23 C VAL A 3 3.249 4.956 -6.392 1.00 14.32 C ATOM 24 O VAL A 3 3.367 5.180 -7.596 1.00 3.21 O ATOM 25 CB VAL A 3 1.005 5.545 -5.471 1.00 51.33 C ATOM 26 CG1 VAL A 3 -0.260 5.018 -4.812 1.00 14.32 C ATOM 27 CG2 VAL A 3 1.708 6.548 -4.569 1.00 41.32 C ATOM 0 H VAL A 3 1.650 3.758 -3.851 1.00 14.41 H new ATOM 0 HA VAL A 3 1.476 3.758 -6.582 1.00 65.33 H new ATOM 0 HB VAL A 3 0.721 6.055 -6.391 1.00 51.33 H new ATOM 0 HG11 VAL A 3 -0.917 5.852 -4.567 1.00 14.32 H new ATOM 0 HG12 VAL A 3 -0.772 4.342 -5.496 1.00 14.32 H new ATOM 0 HG13 VAL A 3 0.001 4.482 -3.900 1.00 14.32 H new ATOM 0 HG21 VAL A 3 1.024 7.361 -4.327 1.00 41.32 H new ATOM 0 HG22 VAL A 3 2.023 6.053 -3.650 1.00 41.32 H new ATOM 0 HG23 VAL A 3 2.581 6.950 -5.083 1.00 41.32 H new ATOM 37 N GLU A 4 4.218 5.189 -5.512 1.00 52.54 N ATOM 38 CA GLU A 4 5.506 5.736 -5.923 1.00 70.42 C ATOM 39 C GLU A 4 6.502 5.709 -4.767 1.00 52.02 C ATOM 40 O GLU A 4 6.283 5.036 -3.761 1.00 60.32 O ATOM 41 CB GLU A 4 5.338 7.168 -6.433 1.00 42.34 C ATOM 42 CG GLU A 4 5.038 8.174 -5.335 1.00 52.30 C ATOM 43 CD GLU A 4 4.213 9.347 -5.828 1.00 11.30 C ATOM 44 OE1 GLU A 4 4.792 10.253 -6.464 1.00 74.02 O ATOM 45 OE2 GLU A 4 2.990 9.360 -5.578 1.00 13.04 O ATOM 0 H GLU A 4 4.136 5.008 -4.512 1.00 52.54 H new ATOM 0 HA GLU A 4 5.895 5.115 -6.730 1.00 70.42 H new ATOM 0 HB2 GLU A 4 6.248 7.469 -6.951 1.00 42.34 H new ATOM 0 HB3 GLU A 4 4.531 7.191 -7.166 1.00 42.34 H new ATOM 0 HG2 GLU A 4 4.505 7.675 -4.526 1.00 52.30 H new ATOM 0 HG3 GLU A 4 5.976 8.543 -4.920 1.00 52.30 H new ATOM 52 N ASN A 5 7.597 6.447 -4.920 1.00 72.42 N ATOM 53 CA ASN A 5 8.628 6.507 -3.890 1.00 55.22 C ATOM 54 C ASN A 5 8.196 7.415 -2.742 1.00 24.51 C ATOM 55 O ASN A 5 8.045 8.624 -2.915 1.00 55.21 O ATOM 56 CB ASN A 5 9.944 7.010 -4.486 1.00 1.33 C ATOM 57 CG ASN A 5 10.118 6.597 -5.934 1.00 44.25 C ATOM 58 OD1 ASN A 5 10.281 5.416 -6.239 1.00 62.43 O ATOM 59 ND2 ASN A 5 10.085 7.572 -6.836 1.00 3.15 N ATOM 0 H ASN A 5 7.793 7.011 -5.747 1.00 72.42 H new ATOM 0 HA ASN A 5 8.776 5.501 -3.498 1.00 55.22 H new ATOM 0 HB2 ASN A 5 9.980 8.097 -4.414 1.00 1.33 H new ATOM 0 HB3 ASN A 5 10.777 6.624 -3.898 1.00 1.33 H new ATOM 0 HD21 ASN A 5 10.197 7.355 -7.826 1.00 3.15 H new ATOM 0 HD22 ASN A 5 9.947 8.538 -6.538 1.00 3.15 H new ATOM 66 N CYS A 6 8.001 6.822 -1.568 1.00 41.35 N ATOM 67 CA CYS A 6 7.588 7.575 -0.391 1.00 12.44 C ATOM 68 C CYS A 6 8.487 8.790 -0.178 1.00 23.40 C ATOM 69 O CYS A 6 8.061 9.800 0.382 1.00 65.02 O ATOM 70 CB CYS A 6 7.619 6.680 0.850 1.00 41.32 C ATOM 71 SG CYS A 6 5.972 6.211 1.470 1.00 12.21 S ATOM 0 H CYS A 6 8.123 5.822 -1.408 1.00 41.35 H new ATOM 0 HA CYS A 6 6.568 7.924 -0.554 1.00 12.44 H new ATOM 0 HB2 CYS A 6 8.179 5.774 0.618 1.00 41.32 H new ATOM 0 HB3 CYS A 6 8.161 7.195 1.643 1.00 41.32 H new ATOM 0 HG CYS A 6 5.934 4.927 1.672 1.00 12.21 H new ATOM 76 N ARG A 7 9.733 8.683 -0.629 1.00 72.50 N ATOM 77 CA ARG A 7 10.693 9.771 -0.488 1.00 32.44 C ATOM 78 C ARG A 7 10.206 11.022 -1.212 1.00 1.53 C ATOM 79 O ARG A 7 9.929 12.047 -0.587 1.00 24.42 O ATOM 80 CB ARG A 7 12.058 9.350 -1.036 1.00 34.53 C ATOM 81 CG ARG A 7 13.204 9.590 -0.067 1.00 34.24 C ATOM 82 CD ARG A 7 14.495 9.915 -0.801 1.00 10.23 C ATOM 83 NE ARG A 7 15.459 8.821 -0.724 1.00 20.14 N ATOM 84 CZ ARG A 7 16.733 8.937 -1.081 1.00 40.33 C ATOM 85 NH1 ARG A 7 17.194 10.094 -1.538 1.00 31.42 N ATOM 86 NH2 ARG A 7 17.549 7.896 -0.982 1.00 21.30 N ATOM 0 H ARG A 7 10.101 7.854 -1.095 1.00 72.50 H new ATOM 0 HA ARG A 7 10.791 10.001 0.573 1.00 32.44 H new ATOM 0 HB2 ARG A 7 12.026 8.291 -1.293 1.00 34.53 H new ATOM 0 HB3 ARG A 7 12.254 9.896 -1.959 1.00 34.53 H new ATOM 0 HG2 ARG A 7 12.949 10.411 0.604 1.00 34.24 H new ATOM 0 HG3 ARG A 7 13.349 8.705 0.553 1.00 34.24 H new ATOM 0 HD2 ARG A 7 14.273 10.130 -1.846 1.00 10.23 H new ATOM 0 HD3 ARG A 7 14.936 10.817 -0.377 1.00 10.23 H new ATOM 0 HE ARG A 7 15.136 7.918 -0.377 1.00 20.14 H new ATOM 0 HH11 ARG A 7 16.570 10.897 -1.616 1.00 31.42 H new ATOM 0 HH12 ARG A 7 18.173 10.181 -1.812 1.00 31.42 H new ATOM 0 HH21 ARG A 7 17.198 7.005 -0.631 1.00 21.30 H new ATOM 0 HH22 ARG A 7 18.527 7.987 -1.257 1.00 21.30 H new ATOM 100 N LYS A 8 10.105 10.933 -2.534 1.00 15.25 N ATOM 101 CA LYS A 8 9.651 12.057 -3.344 1.00 51.11 C ATOM 102 C LYS A 8 8.200 12.406 -3.027 1.00 3.31 C ATOM 103 O LYS A 8 7.831 13.580 -2.976 1.00 61.21 O ATOM 104 CB LYS A 8 9.794 11.730 -4.832 1.00 61.12 C ATOM 105 CG LYS A 8 10.210 12.920 -5.679 1.00 62.14 C ATOM 106 CD LYS A 8 11.566 12.696 -6.328 1.00 30.20 C ATOM 107 CE LYS A 8 12.700 13.140 -5.417 1.00 30.12 C ATOM 108 NZ LYS A 8 13.630 12.020 -5.102 1.00 52.04 N ATOM 0 H LYS A 8 10.332 10.094 -3.067 1.00 15.25 H new ATOM 0 HA LYS A 8 10.274 12.919 -3.106 1.00 51.11 H new ATOM 0 HB2 LYS A 8 10.530 10.935 -4.952 1.00 61.12 H new ATOM 0 HB3 LYS A 8 8.845 11.344 -5.204 1.00 61.12 H new ATOM 0 HG2 LYS A 8 9.461 13.098 -6.451 1.00 62.14 H new ATOM 0 HG3 LYS A 8 10.246 13.815 -5.058 1.00 62.14 H new ATOM 0 HD2 LYS A 8 11.685 11.640 -6.570 1.00 30.20 H new ATOM 0 HD3 LYS A 8 11.616 13.246 -7.268 1.00 30.20 H new ATOM 0 HE2 LYS A 8 13.254 13.948 -5.894 1.00 30.12 H new ATOM 0 HE3 LYS A 8 12.287 13.540 -4.491 1.00 30.12 H new ATOM 0 HZ1 LYS A 8 14.389 12.363 -4.479 1.00 52.04 H new ATOM 0 HZ2 LYS A 8 13.107 11.259 -4.624 1.00 52.04 H new ATOM 0 HZ3 LYS A 8 14.044 11.655 -5.983 1.00 52.04 H new ATOM 122 N TYR A 9 7.383 11.381 -2.813 1.00 2.20 N ATOM 123 CA TYR A 9 5.973 11.580 -2.501 1.00 53.24 C ATOM 124 C TYR A 9 5.807 12.413 -1.234 1.00 40.52 C ATOM 125 O TYR A 9 5.096 13.419 -1.226 1.00 62.14 O ATOM 126 CB TYR A 9 5.271 10.232 -2.334 1.00 33.42 C ATOM 127 CG TYR A 9 3.922 10.331 -1.658 1.00 11.03 C ATOM 128 CD1 TYR A 9 2.868 11.006 -2.261 1.00 3.41 C ATOM 129 CD2 TYR A 9 3.701 9.748 -0.416 1.00 1.43 C ATOM 130 CE1 TYR A 9 1.635 11.100 -1.646 1.00 53.23 C ATOM 131 CE2 TYR A 9 2.470 9.836 0.206 1.00 64.13 C ATOM 132 CZ TYR A 9 1.441 10.513 -0.413 1.00 54.33 C ATOM 133 OH TYR A 9 0.213 10.603 0.202 1.00 52.34 O ATOM 0 H TYR A 9 7.673 10.404 -2.850 1.00 2.20 H new ATOM 0 HA TYR A 9 5.517 12.120 -3.331 1.00 53.24 H new ATOM 0 HB2 TYR A 9 5.144 9.774 -3.315 1.00 33.42 H new ATOM 0 HB3 TYR A 9 5.911 9.568 -1.753 1.00 33.42 H new ATOM 0 HD1 TYR A 9 3.015 11.465 -3.227 1.00 3.41 H new ATOM 0 HD2 TYR A 9 4.505 9.217 0.072 1.00 1.43 H new ATOM 0 HE1 TYR A 9 0.827 11.630 -2.128 1.00 53.23 H new ATOM 0 HE2 TYR A 9 2.315 9.377 1.171 1.00 64.13 H new ATOM 0 HH TYR A 9 0.243 10.136 1.063 1.00 52.34 H new ATOM 143 N CYS A 10 6.469 11.988 -0.164 1.00 2.14 N ATOM 144 CA CYS A 10 6.397 12.693 1.111 1.00 64.15 C ATOM 145 C CYS A 10 7.213 13.982 1.066 1.00 24.41 C ATOM 146 O CYS A 10 6.968 14.909 1.837 1.00 42.45 O ATOM 147 CB CYS A 10 6.902 11.796 2.243 1.00 73.24 C ATOM 148 SG CYS A 10 6.063 12.068 3.837 1.00 60.13 S ATOM 0 H CYS A 10 7.062 11.158 -0.154 1.00 2.14 H new ATOM 0 HA CYS A 10 5.354 12.950 1.298 1.00 64.15 H new ATOM 0 HB2 CYS A 10 6.775 10.754 1.951 1.00 73.24 H new ATOM 0 HB3 CYS A 10 7.971 11.962 2.374 1.00 73.24 H new ATOM 153 N GLN A 11 8.183 14.030 0.159 1.00 44.22 N ATOM 154 CA GLN A 11 9.036 15.205 0.014 1.00 35.43 C ATOM 155 C GLN A 11 8.239 16.393 -0.514 1.00 2.21 C ATOM 156 O GLN A 11 8.536 17.544 -0.192 1.00 34.13 O ATOM 157 CB GLN A 11 10.204 14.901 -0.925 1.00 21.42 C ATOM 158 CG GLN A 11 11.467 14.460 -0.202 1.00 13.00 C ATOM 159 CD GLN A 11 12.491 13.849 -1.137 1.00 63.51 C ATOM 160 OE1 GLN A 11 13.002 12.678 -0.773 1.00 20.22 O flip ATOM 161 NE2 GLN A 11 12.821 14.422 -2.176 1.00 35.12 N flip ATOM 0 H GLN A 11 8.398 13.270 -0.486 1.00 44.22 H new ATOM 0 HA GLN A 11 9.428 15.462 0.998 1.00 35.43 H new ATOM 0 HB2 GLN A 11 9.904 14.120 -1.624 1.00 21.42 H new ATOM 0 HB3 GLN A 11 10.425 15.790 -1.516 1.00 21.42 H new ATOM 0 HG2 GLN A 11 11.909 15.318 0.305 1.00 13.00 H new ATOM 0 HG3 GLN A 11 11.206 13.735 0.568 1.00 13.00 H new ATOM 0 HE21 GLN A 11 12.403 15.321 -2.418 1.00 35.12 H new ATOM 0 HE22 GLN A 11 13.512 13.998 -2.795 1.00 35.12 H new ATOM 170 N ASP A 12 7.228 16.107 -1.327 1.00 1.34 N ATOM 171 CA ASP A 12 6.388 17.153 -1.899 1.00 62.13 C ATOM 172 C ASP A 12 5.511 17.793 -0.828 1.00 1.01 C ATOM 173 O ASP A 12 5.443 19.017 -0.715 1.00 41.23 O ATOM 174 CB ASP A 12 5.514 16.580 -3.016 1.00 44.13 C ATOM 175 CG ASP A 12 5.540 17.435 -4.268 1.00 2.42 C ATOM 176 OD1 ASP A 12 6.632 17.921 -4.632 1.00 35.41 O ATOM 177 OD2 ASP A 12 4.469 17.620 -4.883 1.00 12.33 O ATOM 0 H ASP A 12 6.970 15.160 -1.605 1.00 1.34 H new ATOM 0 HA ASP A 12 7.040 17.921 -2.315 1.00 62.13 H new ATOM 0 HB2 ASP A 12 5.854 15.574 -3.260 1.00 44.13 H new ATOM 0 HB3 ASP A 12 4.487 16.492 -2.661 1.00 44.13 H new ATOM 182 N LYS A 13 4.840 16.957 -0.043 1.00 12.20 N ATOM 183 CA LYS A 13 3.966 17.440 1.020 1.00 23.11 C ATOM 184 C LYS A 13 4.781 18.020 2.172 1.00 33.31 C ATOM 185 O LYS A 13 4.245 18.711 3.037 1.00 1.04 O ATOM 186 CB LYS A 13 3.076 16.305 1.531 1.00 11.14 C ATOM 187 CG LYS A 13 3.853 15.097 2.024 1.00 63.32 C ATOM 188 CD LYS A 13 3.024 13.827 1.937 1.00 34.31 C ATOM 189 CE LYS A 13 1.770 13.921 2.793 1.00 75.24 C ATOM 190 NZ LYS A 13 2.079 14.343 4.187 1.00 44.45 N ATOM 0 H LYS A 13 4.885 15.941 -0.123 1.00 12.20 H new ATOM 0 HA LYS A 13 3.337 18.230 0.609 1.00 23.11 H new ATOM 0 HB2 LYS A 13 2.452 16.681 2.342 1.00 11.14 H new ATOM 0 HB3 LYS A 13 2.405 15.993 0.731 1.00 11.14 H new ATOM 0 HG2 LYS A 13 4.761 14.981 1.432 1.00 63.32 H new ATOM 0 HG3 LYS A 13 4.164 15.260 3.056 1.00 63.32 H new ATOM 0 HD2 LYS A 13 2.745 13.644 0.899 1.00 34.31 H new ATOM 0 HD3 LYS A 13 3.624 12.977 2.261 1.00 34.31 H new ATOM 0 HE2 LYS A 13 1.076 14.632 2.344 1.00 75.24 H new ATOM 0 HE3 LYS A 13 1.268 12.953 2.809 1.00 75.24 H new ATOM 0 HZ1 LYS A 13 1.252 14.169 4.794 1.00 44.45 H new ATOM 0 HZ2 LYS A 13 2.890 13.798 4.543 1.00 44.45 H new ATOM 0 HZ3 LYS A 13 2.310 15.357 4.200 1.00 44.45 H new ATOM 204 N GLY A 14 6.079 17.734 2.176 1.00 44.23 N ATOM 205 CA GLY A 14 6.946 18.237 3.225 1.00 24.54 C ATOM 206 C GLY A 14 7.635 17.124 3.990 1.00 25.12 C ATOM 207 O GLY A 14 7.064 16.554 4.919 1.00 20.21 O ATOM 0 H GLY A 14 6.546 17.163 1.471 1.00 44.23 H new ATOM 0 HA2 GLY A 14 7.698 18.893 2.787 1.00 24.54 H new ATOM 0 HA3 GLY A 14 6.360 18.842 3.918 1.00 24.54 H new ATOM 211 N ALA A 15 8.867 16.813 3.598 1.00 33.12 N ATOM 212 CA ALA A 15 9.634 15.761 4.254 1.00 43.34 C ATOM 213 C ALA A 15 11.025 15.634 3.642 1.00 43.53 C ATOM 214 O ALA A 15 11.188 15.713 2.424 1.00 54.31 O ATOM 215 CB ALA A 15 8.894 14.435 4.166 1.00 22.11 C ATOM 0 H ALA A 15 9.355 17.274 2.830 1.00 33.12 H new ATOM 0 HA ALA A 15 9.750 16.031 5.304 1.00 43.34 H new ATOM 0 HB1 ALA A 15 9.478 13.659 4.660 1.00 22.11 H new ATOM 0 HB2 ALA A 15 7.924 14.526 4.656 1.00 22.11 H new ATOM 0 HB3 ALA A 15 8.748 14.169 3.119 1.00 22.11 H new ATOM 221 N ARG A 16 12.026 15.438 4.494 1.00 10.41 N ATOM 222 CA ARG A 16 13.404 15.303 4.037 1.00 73.33 C ATOM 223 C ARG A 16 13.607 13.977 3.309 1.00 30.14 C ATOM 224 O ARG A 16 14.282 13.918 2.283 1.00 41.13 O ATOM 225 CB ARG A 16 14.368 15.401 5.220 1.00 63.30 C ATOM 226 CG ARG A 16 15.278 16.617 5.165 1.00 11.22 C ATOM 227 CD ARG A 16 15.699 17.061 6.557 1.00 14.43 C ATOM 228 NE ARG A 16 17.039 17.642 6.565 1.00 55.41 N ATOM 229 CZ ARG A 16 17.580 18.227 7.628 1.00 51.45 C ATOM 230 NH1 ARG A 16 16.899 18.308 8.763 1.00 44.15 N ATOM 231 NH2 ARG A 16 18.805 18.733 7.556 1.00 32.42 N ATOM 0 H ARG A 16 11.908 15.369 5.505 1.00 10.41 H new ATOM 0 HA ARG A 16 13.611 16.116 3.341 1.00 73.33 H new ATOM 0 HB2 ARG A 16 13.793 15.430 6.145 1.00 63.30 H new ATOM 0 HB3 ARG A 16 14.981 14.500 5.254 1.00 63.30 H new ATOM 0 HG2 ARG A 16 16.163 16.384 4.573 1.00 11.22 H new ATOM 0 HG3 ARG A 16 14.764 17.435 4.661 1.00 11.22 H new ATOM 0 HD2 ARG A 16 14.985 17.792 6.936 1.00 14.43 H new ATOM 0 HD3 ARG A 16 15.670 16.207 7.234 1.00 14.43 H new ATOM 0 HE ARG A 16 17.590 17.596 5.708 1.00 55.41 H new ATOM 0 HH11 ARG A 16 15.957 17.921 8.821 1.00 44.15 H new ATOM 0 HH12 ARG A 16 17.317 18.758 9.578 1.00 44.15 H new ATOM 0 HH21 ARG A 16 19.331 18.673 6.684 1.00 32.42 H new ATOM 0 HH22 ARG A 16 19.220 19.182 8.372 1.00 32.42 H new ATOM 245 N ASN A 17 13.018 12.915 3.850 1.00 62.11 N ATOM 246 CA ASN A 17 13.136 11.589 3.253 1.00 14.41 C ATOM 247 C ASN A 17 11.883 10.760 3.519 1.00 51.20 C ATOM 248 O ASN A 17 10.965 11.206 4.206 1.00 31.01 O ATOM 249 CB ASN A 17 14.366 10.866 3.804 1.00 0.25 C ATOM 250 CG ASN A 17 14.938 9.865 2.820 1.00 72.15 C ATOM 251 OD1 ASN A 17 15.687 10.228 1.913 1.00 62.13 O ATOM 252 ND2 ASN A 17 14.585 8.596 2.994 1.00 44.42 N ATOM 0 H ASN A 17 12.455 12.947 4.700 1.00 62.11 H new ATOM 0 HA ASN A 17 13.248 11.711 2.176 1.00 14.41 H new ATOM 0 HB2 ASN A 17 15.131 11.599 4.058 1.00 0.25 H new ATOM 0 HB3 ASN A 17 14.098 10.352 4.727 1.00 0.25 H new ATOM 0 HD21 ASN A 17 14.937 7.877 2.362 1.00 44.42 H new ATOM 0 HD22 ASN A 17 13.962 8.340 3.760 1.00 44.42 H new ATOM 259 N GLY A 18 11.853 9.550 2.969 1.00 21.35 N ATOM 260 CA GLY A 18 10.709 8.677 3.159 1.00 63.01 C ATOM 261 C GLY A 18 10.824 7.391 2.365 1.00 33.42 C ATOM 262 O GLY A 18 11.548 7.327 1.371 1.00 13.43 O ATOM 0 H GLY A 18 12.600 9.159 2.395 1.00 21.35 H new ATOM 0 HA2 GLY A 18 10.609 8.439 4.218 1.00 63.01 H new ATOM 0 HA3 GLY A 18 9.801 9.203 2.864 1.00 63.01 H new ATOM 266 N LYS A 19 10.109 6.361 2.805 1.00 72.53 N ATOM 267 CA LYS A 19 10.133 5.068 2.130 1.00 53.43 C ATOM 268 C LYS A 19 8.881 4.261 2.457 1.00 72.55 C ATOM 269 O LYS A 19 8.026 4.704 3.223 1.00 12.44 O ATOM 270 CB LYS A 19 11.381 4.281 2.535 1.00 51.11 C ATOM 271 CG LYS A 19 12.031 4.787 3.811 1.00 64.12 C ATOM 272 CD LYS A 19 12.903 3.721 4.453 1.00 65.14 C ATOM 273 CE LYS A 19 13.708 4.284 5.614 1.00 44.11 C ATOM 274 NZ LYS A 19 15.135 3.860 5.557 1.00 11.31 N ATOM 0 H LYS A 19 9.505 6.396 3.626 1.00 72.53 H new ATOM 0 HA LYS A 19 10.158 5.247 1.055 1.00 53.43 H new ATOM 0 HB2 LYS A 19 11.113 3.232 2.665 1.00 51.11 H new ATOM 0 HB3 LYS A 19 12.108 4.326 1.724 1.00 51.11 H new ATOM 0 HG2 LYS A 19 12.635 5.667 3.589 1.00 64.12 H new ATOM 0 HG3 LYS A 19 11.259 5.099 4.514 1.00 64.12 H new ATOM 0 HD2 LYS A 19 12.277 2.902 4.806 1.00 65.14 H new ATOM 0 HD3 LYS A 19 13.580 3.306 3.707 1.00 65.14 H new ATOM 0 HE2 LYS A 19 13.652 5.372 5.601 1.00 44.11 H new ATOM 0 HE3 LYS A 19 13.268 3.953 6.555 1.00 44.11 H new ATOM 0 HZ1 LYS A 19 15.650 4.264 6.365 1.00 11.31 H new ATOM 0 HZ2 LYS A 19 15.191 2.822 5.595 1.00 11.31 H new ATOM 0 HZ3 LYS A 19 15.562 4.197 4.671 1.00 11.31 H new ATOM 288 N CYS A 20 8.780 3.072 1.871 1.00 32.23 N ATOM 289 CA CYS A 20 7.633 2.201 2.101 1.00 63.12 C ATOM 290 C CYS A 20 7.872 1.294 3.305 1.00 75.14 C ATOM 291 O CYS A 20 8.993 0.844 3.543 1.00 34.03 O ATOM 292 CB CYS A 20 7.353 1.354 0.858 1.00 52.12 C ATOM 293 SG CYS A 20 6.090 2.057 -0.251 1.00 72.31 S ATOM 0 H CYS A 20 9.479 2.690 1.234 1.00 32.23 H new ATOM 0 HA CYS A 20 6.766 2.829 2.308 1.00 63.12 H new ATOM 0 HB2 CYS A 20 8.281 1.228 0.301 1.00 52.12 H new ATOM 0 HB3 CYS A 20 7.033 0.361 1.173 1.00 52.12 H new ATOM 298 N ILE A 21 6.810 1.030 4.059 1.00 72.14 N ATOM 299 CA ILE A 21 6.903 0.176 5.236 1.00 21.02 C ATOM 300 C ILE A 21 5.804 -0.881 5.237 1.00 12.23 C ATOM 301 O ILE A 21 4.774 -0.720 4.584 1.00 14.15 O ATOM 302 CB ILE A 21 6.812 0.997 6.536 1.00 55.21 C ATOM 303 CG1 ILE A 21 7.234 0.145 7.734 1.00 35.23 C ATOM 304 CG2 ILE A 21 5.399 1.529 6.728 1.00 20.31 C ATOM 305 CD1 ILE A 21 7.976 0.923 8.798 1.00 65.04 C ATOM 0 H ILE A 21 5.876 1.395 3.875 1.00 72.14 H new ATOM 0 HA ILE A 21 7.875 -0.315 5.193 1.00 21.02 H new ATOM 0 HB ILE A 21 7.492 1.846 6.461 1.00 55.21 H new ATOM 0 HG12 ILE A 21 6.347 -0.307 8.178 1.00 35.23 H new ATOM 0 HG13 ILE A 21 7.867 -0.671 7.384 1.00 35.23 H new ATOM 0 HG21 ILE A 21 5.350 2.107 7.651 1.00 20.31 H new ATOM 0 HG22 ILE A 21 5.133 2.167 5.885 1.00 20.31 H new ATOM 0 HG23 ILE A 21 4.701 0.694 6.786 1.00 20.31 H new ATOM 0 HD11 ILE A 21 8.244 0.255 9.617 1.00 65.04 H new ATOM 0 HD12 ILE A 21 8.881 1.353 8.369 1.00 65.04 H new ATOM 0 HD13 ILE A 21 7.338 1.722 9.176 1.00 65.04 H new ATOM 317 N ASN A 22 6.030 -1.962 5.977 1.00 43.40 N ATOM 318 CA ASN A 22 5.058 -3.045 6.065 1.00 62.34 C ATOM 319 C ASN A 22 3.639 -2.496 6.167 1.00 13.33 C ATOM 320 O ASN A 22 2.801 -2.745 5.300 1.00 2.12 O ATOM 321 CB ASN A 22 5.362 -3.934 7.272 1.00 34.15 C ATOM 322 CG ASN A 22 4.648 -5.270 7.201 1.00 61.31 C ATOM 323 OD1 ASN A 22 4.721 -5.972 6.192 1.00 25.53 O ATOM 324 ND2 ASN A 22 3.952 -5.628 8.274 1.00 4.41 N ATOM 0 H ASN A 22 6.878 -2.111 6.524 1.00 43.40 H new ATOM 0 HA ASN A 22 5.132 -3.641 5.156 1.00 62.34 H new ATOM 0 HB2 ASN A 22 6.437 -4.103 7.334 1.00 34.15 H new ATOM 0 HB3 ASN A 22 5.068 -3.416 8.185 1.00 34.15 H new ATOM 0 HD21 ASN A 22 3.450 -6.516 8.284 1.00 4.41 H new ATOM 0 HD22 ASN A 22 3.919 -5.015 9.088 1.00 4.41 H new ATOM 331 N SER A 23 3.376 -1.746 7.233 1.00 32.11 N ATOM 332 CA SER A 23 2.057 -1.163 7.451 1.00 21.44 C ATOM 333 C SER A 23 1.566 -0.446 6.198 1.00 40.42 C ATOM 334 O SER A 23 0.397 -0.547 5.830 1.00 54.45 O ATOM 335 CB SER A 23 2.096 -0.188 8.629 1.00 11.32 C ATOM 336 OG SER A 23 1.440 -0.730 9.762 1.00 22.04 O ATOM 0 H SER A 23 4.059 -1.528 7.959 1.00 32.11 H new ATOM 0 HA SER A 23 1.363 -1.971 7.681 1.00 21.44 H new ATOM 0 HB2 SER A 23 3.131 0.042 8.880 1.00 11.32 H new ATOM 0 HB3 SER A 23 1.621 0.751 8.344 1.00 11.32 H new ATOM 0 HG SER A 23 1.480 -0.088 10.502 1.00 22.04 H new ATOM 342 N ASN A 24 2.470 0.280 5.547 1.00 74.33 N ATOM 343 CA ASN A 24 2.129 1.016 4.334 1.00 24.43 C ATOM 344 C ASN A 24 3.291 1.899 3.890 1.00 24.11 C ATOM 345 O ASN A 24 4.034 1.551 2.972 1.00 63.03 O ATOM 346 CB ASN A 24 0.883 1.872 4.565 1.00 33.15 C ATOM 347 CG ASN A 24 -0.345 1.303 3.881 1.00 62.53 C ATOM 348 OD1 ASN A 24 -1.347 1.001 4.529 1.00 71.01 O ATOM 349 ND2 ASN A 24 -0.271 1.153 2.563 1.00 31.53 N ATOM 0 H ASN A 24 3.443 0.374 5.839 1.00 74.33 H new ATOM 0 HA ASN A 24 1.923 0.292 3.545 1.00 24.43 H new ATOM 0 HB2 ASN A 24 0.694 1.953 5.636 1.00 33.15 H new ATOM 0 HB3 ASN A 24 1.066 2.881 4.197 1.00 33.15 H new ATOM 0 HD21 ASN A 24 -1.065 0.774 2.047 1.00 31.53 H new ATOM 0 HD22 ASN A 24 0.580 1.417 2.067 1.00 31.53 H new ATOM 356 N CYS A 25 3.443 3.043 4.548 1.00 10.13 N ATOM 357 CA CYS A 25 4.514 3.977 4.223 1.00 51.23 C ATOM 358 C CYS A 25 4.945 4.763 5.458 1.00 30.41 C ATOM 359 O CYS A 25 4.225 4.817 6.455 1.00 34.24 O ATOM 360 CB CYS A 25 4.062 4.941 3.124 1.00 13.32 C ATOM 361 SG CYS A 25 5.307 5.225 1.825 1.00 73.42 S ATOM 0 H CYS A 25 2.837 3.346 5.311 1.00 10.13 H new ATOM 0 HA CYS A 25 5.367 3.401 3.865 1.00 51.23 H new ATOM 0 HB2 CYS A 25 3.155 4.550 2.663 1.00 13.32 H new ATOM 0 HB3 CYS A 25 3.802 5.897 3.579 1.00 13.32 H new ATOM 0 HG CYS A 25 5.707 6.461 1.870 1.00 73.42 H new ATOM 366 N HIS A 26 6.125 5.370 5.384 1.00 10.22 N ATOM 367 CA HIS A 26 6.652 6.154 6.496 1.00 63.32 C ATOM 368 C HIS A 26 7.714 7.137 6.012 1.00 53.11 C ATOM 369 O HIS A 26 8.661 6.756 5.324 1.00 71.33 O ATOM 370 CB HIS A 26 7.243 5.231 7.562 1.00 4.33 C ATOM 371 CG HIS A 26 8.464 4.493 7.106 1.00 72.32 C ATOM 372 ND1 HIS A 26 8.591 3.958 5.841 1.00 33.32 N ATOM 373 CD2 HIS A 26 9.617 4.203 7.753 1.00 72.32 C ATOM 374 CE1 HIS A 26 9.768 3.369 5.731 1.00 42.23 C ATOM 375 NE2 HIS A 26 10.411 3.504 6.877 1.00 53.02 N ATOM 0 H HIS A 26 6.734 5.334 4.567 1.00 10.22 H new ATOM 0 HA HIS A 26 5.829 6.721 6.932 1.00 63.32 H new ATOM 0 HB2 HIS A 26 7.493 5.821 8.443 1.00 4.33 H new ATOM 0 HB3 HIS A 26 6.485 4.509 7.867 1.00 4.33 H new ATOM 0 HD1 HIS A 26 7.886 4.009 5.106 1.00 33.32 H new ATOM 0 HD2 HIS A 26 9.866 4.471 8.769 1.00 72.32 H new ATOM 0 HE1 HIS A 26 10.141 2.863 4.853 1.00 42.23 H new ATOM 383 N CYS A 27 7.549 8.405 6.375 1.00 34.44 N ATOM 384 CA CYS A 27 8.491 9.444 5.978 1.00 72.41 C ATOM 385 C CYS A 27 9.546 9.663 7.058 1.00 64.30 C ATOM 386 O CYS A 27 9.535 9.000 8.096 1.00 54.41 O ATOM 387 CB CYS A 27 7.751 10.753 5.700 1.00 54.34 C ATOM 388 SG CYS A 27 6.241 10.556 4.699 1.00 32.05 S ATOM 0 H CYS A 27 6.771 8.737 6.944 1.00 34.44 H new ATOM 0 HA CYS A 27 8.992 9.117 5.067 1.00 72.41 H new ATOM 0 HB2 CYS A 27 7.486 11.217 6.650 1.00 54.34 H new ATOM 0 HB3 CYS A 27 8.427 11.438 5.188 1.00 54.34 H new ATOM 393 N TYR A 28 10.457 10.596 6.806 1.00 2.22 N ATOM 394 CA TYR A 28 11.521 10.902 7.755 1.00 21.33 C ATOM 395 C TYR A 28 11.831 12.395 7.764 1.00 44.45 C ATOM 396 O TYR A 28 12.194 12.971 6.738 1.00 41.54 O ATOM 397 CB TYR A 28 12.783 10.109 7.411 1.00 3.21 C ATOM 398 CG TYR A 28 12.673 8.632 7.715 1.00 14.22 C ATOM 399 CD1 TYR A 28 11.981 7.778 6.865 1.00 14.02 C ATOM 400 CD2 TYR A 28 13.259 8.091 8.853 1.00 71.05 C ATOM 401 CE1 TYR A 28 11.876 6.428 7.139 1.00 22.02 C ATOM 402 CE2 TYR A 28 13.161 6.742 9.134 1.00 51.13 C ATOM 403 CZ TYR A 28 12.468 5.915 8.274 1.00 24.23 C ATOM 404 OH TYR A 28 12.367 4.571 8.552 1.00 63.34 O ATOM 0 H TYR A 28 10.480 11.154 5.952 1.00 2.22 H new ATOM 0 HA TYR A 28 11.179 10.615 8.750 1.00 21.33 H new ATOM 0 HB2 TYR A 28 13.005 10.238 6.352 1.00 3.21 H new ATOM 0 HB3 TYR A 28 13.625 10.524 7.966 1.00 3.21 H new ATOM 0 HD1 TYR A 28 11.517 8.176 5.975 1.00 14.02 H new ATOM 0 HD2 TYR A 28 13.800 8.736 9.529 1.00 71.05 H new ATOM 0 HE1 TYR A 28 11.333 5.778 6.468 1.00 22.02 H new ATOM 0 HE2 TYR A 28 13.624 6.337 10.022 1.00 51.13 H new ATOM 0 HH TYR A 28 11.930 4.114 7.803 1.00 63.34 H new ATOM 414 N TYR A 29 11.687 13.016 8.929 1.00 54.32 N ATOM 415 CA TYR A 29 11.949 14.443 9.072 1.00 3.43 C ATOM 416 C TYR A 29 13.278 14.684 9.782 1.00 43.13 C ATOM 417 O TYR A 29 14.304 14.119 9.407 1.00 62.10 O ATOM 418 CB TYR A 29 10.815 15.117 9.847 1.00 24.44 C ATOM 419 CG TYR A 29 9.437 14.689 9.397 1.00 32.44 C ATOM 420 CD1 TYR A 29 9.129 14.577 8.047 1.00 41.11 C ATOM 421 CD2 TYR A 29 8.442 14.397 10.322 1.00 32.11 C ATOM 422 CE1 TYR A 29 7.871 14.187 7.631 1.00 52.11 C ATOM 423 CE2 TYR A 29 7.181 14.005 9.915 1.00 23.22 C ATOM 424 CZ TYR A 29 6.901 13.902 8.569 1.00 75.43 C ATOM 425 OH TYR A 29 5.646 13.513 8.159 1.00 34.33 O ATOM 0 H TYR A 29 11.390 12.554 9.788 1.00 54.32 H new ATOM 0 HA TYR A 29 12.006 14.877 8.074 1.00 3.43 H new ATOM 0 HB2 TYR A 29 10.928 14.893 10.908 1.00 24.44 H new ATOM 0 HB3 TYR A 29 10.904 16.198 9.738 1.00 24.44 H new ATOM 0 HD1 TYR A 29 9.887 14.799 7.310 1.00 41.11 H new ATOM 0 HD2 TYR A 29 8.658 14.478 11.377 1.00 32.11 H new ATOM 0 HE1 TYR A 29 7.648 14.106 6.577 1.00 52.11 H new ATOM 0 HE2 TYR A 29 6.419 13.781 10.647 1.00 23.22 H new ATOM 0 HH TYR A 29 5.082 13.349 8.943 1.00 34.33 H new TER 435 TYR A 29