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= -3.33 K(o=-2.6,f=-11!) USER MOD Set 1.2: A 28 TYR OH : rot 14:sc= 0.708 USER MOD Set 2.1: A 2 CYS SG : rot 19:sc= -23.4! USER MOD Set 2.2: A 20 CYS SG : rot 100:sc= -19.8! USER MOD Single : A 1 ALA N :NH3+ -141:sc= 0.0818 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.441 X(o=-0.44,f=-0.64) 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= -1.45 F(o=-2.2,f=-1.5) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN :FLIP amide:sc= -0.645 F(o=-1.3,f=-0.64) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -1.09 K(o=-1.1,f=-2.4!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.958 X(o=-0.96,f=-1.1) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.247 0.351 -1.887 1.00 34.21 N ATOM 2 CA ALA A 1 1.697 0.426 -1.764 1.00 41.24 C ATOM 3 C ALA A 1 2.225 1.753 -2.299 1.00 11.33 C ATOM 4 O ALA A 1 1.454 2.670 -2.585 1.00 30.12 O ATOM 5 CB ALA A 1 2.350 -0.737 -2.497 1.00 13.13 C ATOM 0 H1 ALA A 1 -0.149 -0.112 -1.044 1.00 34.21 H new ATOM 0 H2 ALA A 1 -0.144 1.311 -1.971 1.00 34.21 H new ATOM 0 H3 ALA A 1 -0.002 -0.200 -2.734 1.00 34.21 H new ATOM 0 HA ALA A 1 1.951 0.363 -0.706 1.00 41.24 H new ATOM 0 HB1 ALA A 1 3.433 -0.668 -2.397 1.00 13.13 H new ATOM 0 HB2 ALA A 1 2.005 -1.678 -2.068 1.00 13.13 H new ATOM 0 HB3 ALA A 1 2.080 -0.699 -3.552 1.00 13.13 H new ATOM 11 N CYS A 2 3.544 1.850 -2.430 1.00 54.35 N ATOM 12 CA CYS A 2 4.175 3.066 -2.929 1.00 64.33 C ATOM 13 C CYS A 2 3.702 3.383 -4.345 1.00 2.21 C ATOM 14 O CYS A 2 3.793 2.547 -5.244 1.00 32.02 O ATOM 15 CB CYS A 2 5.698 2.919 -2.910 1.00 22.22 C ATOM 16 SG CYS A 2 6.372 2.373 -1.308 1.00 1.33 S ATOM 0 H CYS A 2 4.196 1.101 -2.198 1.00 54.35 H new ATOM 0 HA CYS A 2 3.887 3.890 -2.276 1.00 64.33 H new ATOM 0 HB2 CYS A 2 5.993 2.205 -3.679 1.00 22.22 H new ATOM 0 HB3 CYS A 2 6.148 3.876 -3.174 1.00 22.22 H new ATOM 0 HG CYS A 2 5.426 1.828 -0.602 1.00 1.33 H new ATOM 21 N VAL A 3 3.197 4.598 -4.536 1.00 30.14 N ATOM 22 CA VAL A 3 2.711 5.027 -5.841 1.00 54.32 C ATOM 23 C VAL A 3 3.771 5.831 -6.585 1.00 52.44 C ATOM 24 O VAL A 3 3.864 5.769 -7.811 1.00 15.42 O ATOM 25 CB VAL A 3 1.433 5.878 -5.712 1.00 43.33 C ATOM 26 CG1 VAL A 3 0.316 5.071 -5.068 1.00 44.04 C ATOM 27 CG2 VAL A 3 1.715 7.144 -4.916 1.00 73.24 C ATOM 0 H VAL A 3 3.114 5.302 -3.803 1.00 30.14 H new ATOM 0 HA VAL A 3 2.482 4.124 -6.406 1.00 54.32 H new ATOM 0 HB VAL A 3 1.108 6.169 -6.711 1.00 43.33 H new ATOM 0 HG11 VAL A 3 -0.578 5.689 -4.985 1.00 44.04 H new ATOM 0 HG12 VAL A 3 0.098 4.197 -5.682 1.00 44.04 H new ATOM 0 HG13 VAL A 3 0.627 4.748 -4.074 1.00 44.04 H new ATOM 0 HG21 VAL A 3 0.802 7.733 -4.834 1.00 73.24 H new ATOM 0 HG22 VAL A 3 2.065 6.877 -3.919 1.00 73.24 H new ATOM 0 HG23 VAL A 3 2.481 7.730 -5.424 1.00 73.24 H new ATOM 37 N GLU A 4 4.569 6.585 -5.836 1.00 13.25 N ATOM 38 CA GLU A 4 5.623 7.402 -6.425 1.00 52.13 C ATOM 39 C GLU A 4 6.798 7.552 -5.463 1.00 72.42 C ATOM 40 O GLU A 4 7.392 8.623 -5.355 1.00 2.22 O ATOM 41 CB GLU A 4 5.079 8.782 -6.802 1.00 30.21 C ATOM 42 CG GLU A 4 4.627 9.605 -5.607 1.00 62.22 C ATOM 43 CD GLU A 4 3.903 10.874 -6.013 1.00 71.41 C ATOM 44 OE1 GLU A 4 2.914 10.775 -6.769 1.00 54.21 O ATOM 45 OE2 GLU A 4 4.325 11.964 -5.576 1.00 12.34 O ATOM 0 H GLU A 4 4.506 6.647 -4.820 1.00 13.25 H new ATOM 0 HA GLU A 4 5.976 6.900 -7.326 1.00 52.13 H new ATOM 0 HB2 GLU A 4 5.850 9.332 -7.341 1.00 30.21 H new ATOM 0 HB3 GLU A 4 4.239 8.658 -7.486 1.00 30.21 H new ATOM 0 HG2 GLU A 4 3.970 9.000 -4.982 1.00 62.22 H new ATOM 0 HG3 GLU A 4 5.494 9.864 -5.000 1.00 62.22 H new ATOM 52 N ASN A 5 7.126 6.468 -4.766 1.00 40.45 N ATOM 53 CA ASN A 5 8.229 6.479 -3.812 1.00 71.43 C ATOM 54 C ASN A 5 7.923 7.403 -2.637 1.00 63.44 C ATOM 55 O ASN A 5 7.767 8.612 -2.809 1.00 34.12 O ATOM 56 CB ASN A 5 9.522 6.921 -4.500 1.00 60.34 C ATOM 57 CG ASN A 5 9.619 6.416 -5.927 1.00 44.01 C ATOM 58 OD1 ASN A 5 9.289 5.265 -6.214 1.00 41.32 O ATOM 59 ND2 ASN A 5 10.075 7.277 -6.829 1.00 41.34 N ATOM 0 H ASN A 5 6.644 5.572 -4.844 1.00 40.45 H new ATOM 0 HA ASN A 5 8.357 5.466 -3.431 1.00 71.43 H new ATOM 0 HB2 ASN A 5 9.578 8.010 -4.498 1.00 60.34 H new ATOM 0 HB3 ASN A 5 10.377 6.557 -3.930 1.00 60.34 H new ATOM 0 HD21 ASN A 5 10.163 6.994 -7.805 1.00 41.34 H new ATOM 0 HD22 ASN A 5 10.337 8.221 -6.546 1.00 41.34 H new ATOM 66 N CYS A 6 7.840 6.825 -1.444 1.00 5.14 N ATOM 67 CA CYS A 6 7.554 7.595 -0.239 1.00 50.12 C ATOM 68 C CYS A 6 8.506 8.781 -0.113 1.00 12.13 C ATOM 69 O CYS A 6 8.159 9.809 0.468 1.00 14.54 O ATOM 70 CB CYS A 6 7.665 6.704 0.999 1.00 35.15 C ATOM 71 SG CYS A 6 6.063 6.284 1.759 1.00 52.21 S ATOM 0 H CYS A 6 7.967 5.825 -1.285 1.00 5.14 H new ATOM 0 HA CYS A 6 6.535 7.976 -0.314 1.00 50.12 H new ATOM 0 HB2 CYS A 6 8.178 5.782 0.725 1.00 35.15 H new ATOM 0 HB3 CYS A 6 8.286 7.206 1.741 1.00 35.15 H new ATOM 76 N ARG A 7 9.707 8.630 -0.661 1.00 30.21 N ATOM 77 CA ARG A 7 10.709 9.687 -0.609 1.00 3.33 C ATOM 78 C ARG A 7 10.171 10.977 -1.222 1.00 23.12 C ATOM 79 O ARG A 7 9.902 11.948 -0.515 1.00 2.42 O ATOM 80 CB ARG A 7 11.979 9.252 -1.342 1.00 41.25 C ATOM 81 CG ARG A 7 13.198 9.147 -0.441 1.00 1.44 C ATOM 82 CD ARG A 7 14.489 9.321 -1.226 1.00 13.32 C ATOM 83 NE ARG A 7 15.052 8.040 -1.644 1.00 53.31 N ATOM 84 CZ ARG A 7 16.240 7.914 -2.225 1.00 55.32 C ATOM 85 NH1 ARG A 7 16.986 8.986 -2.455 1.00 73.22 N ATOM 86 NH2 ARG A 7 16.683 6.714 -2.577 1.00 44.31 N ATOM 0 H ARG A 7 10.010 7.785 -1.146 1.00 30.21 H new ATOM 0 HA ARG A 7 10.948 9.875 0.438 1.00 3.33 H new ATOM 0 HB2 ARG A 7 11.803 8.285 -1.814 1.00 41.25 H new ATOM 0 HB3 ARG A 7 12.189 9.963 -2.141 1.00 41.25 H new ATOM 0 HG2 ARG A 7 13.141 9.905 0.340 1.00 1.44 H new ATOM 0 HG3 ARG A 7 13.201 8.177 0.056 1.00 1.44 H new ATOM 0 HD2 ARG A 7 14.299 9.937 -2.105 1.00 13.32 H new ATOM 0 HD3 ARG A 7 15.216 9.854 -0.614 1.00 13.32 H new ATOM 0 HE ARG A 7 14.503 7.196 -1.481 1.00 53.31 H new ATOM 0 HH11 ARG A 7 16.648 9.910 -2.186 1.00 73.22 H new ATOM 0 HH12 ARG A 7 17.898 8.887 -2.901 1.00 73.22 H new ATOM 0 HH21 ARG A 7 16.111 5.888 -2.402 1.00 44.31 H new ATOM 0 HH22 ARG A 7 17.595 6.618 -3.023 1.00 44.31 H new ATOM 100 N LYS A 8 10.017 10.979 -2.542 1.00 4.25 N ATOM 101 CA LYS A 8 9.511 12.148 -3.251 1.00 42.02 C ATOM 102 C LYS A 8 8.057 12.422 -2.881 1.00 20.12 C ATOM 103 O LYS A 8 7.624 13.574 -2.838 1.00 74.52 O ATOM 104 CB LYS A 8 9.634 11.945 -4.763 1.00 71.01 C ATOM 105 CG LYS A 8 10.004 13.210 -5.519 1.00 20.44 C ATOM 106 CD LYS A 8 11.160 12.970 -6.475 1.00 22.41 C ATOM 107 CE LYS A 8 12.502 13.165 -5.787 1.00 25.14 C ATOM 108 NZ LYS A 8 13.610 13.332 -6.768 1.00 70.31 N ATOM 0 H LYS A 8 10.236 10.184 -3.142 1.00 4.25 H new ATOM 0 HA LYS A 8 10.111 13.009 -2.956 1.00 42.02 H new ATOM 0 HB2 LYS A 8 10.387 11.182 -4.958 1.00 71.01 H new ATOM 0 HB3 LYS A 8 8.688 11.565 -5.148 1.00 71.01 H new ATOM 0 HG2 LYS A 8 9.138 13.568 -6.076 1.00 20.44 H new ATOM 0 HG3 LYS A 8 10.273 13.993 -4.810 1.00 20.44 H new ATOM 0 HD2 LYS A 8 11.099 11.958 -6.875 1.00 22.41 H new ATOM 0 HD3 LYS A 8 11.081 13.652 -7.321 1.00 22.41 H new ATOM 0 HE2 LYS A 8 12.455 14.041 -5.140 1.00 25.14 H new ATOM 0 HE3 LYS A 8 12.710 12.307 -5.147 1.00 25.14 H new ATOM 0 HZ1 LYS A 8 14.508 13.462 -6.259 1.00 70.31 H new ATOM 0 HZ2 LYS A 8 13.672 12.485 -7.369 1.00 70.31 H new ATOM 0 HZ3 LYS A 8 13.425 14.165 -7.362 1.00 70.31 H new ATOM 122 N TYR A 9 7.309 11.357 -2.613 1.00 2.44 N ATOM 123 CA TYR A 9 5.903 11.483 -2.247 1.00 5.45 C ATOM 124 C TYR A 9 5.742 12.333 -0.989 1.00 71.53 C ATOM 125 O TYR A 9 4.806 13.125 -0.877 1.00 4.30 O ATOM 126 CB TYR A 9 5.287 10.101 -2.025 1.00 14.42 C ATOM 127 CG TYR A 9 3.958 10.140 -1.305 1.00 32.14 C ATOM 128 CD1 TYR A 9 2.808 10.580 -1.949 1.00 3.21 C ATOM 129 CD2 TYR A 9 3.852 9.735 0.020 1.00 33.14 C ATOM 130 CE1 TYR A 9 1.592 10.618 -1.294 1.00 64.33 C ATOM 131 CE2 TYR A 9 2.640 9.768 0.682 1.00 35.35 C ATOM 132 CZ TYR A 9 1.513 10.210 0.021 1.00 0.30 C ATOM 133 OH TYR A 9 0.303 10.245 0.676 1.00 24.21 O ATOM 0 H TYR A 9 7.653 10.397 -2.642 1.00 2.44 H new ATOM 0 HA TYR A 9 5.383 11.978 -3.067 1.00 5.45 H new ATOM 0 HB2 TYR A 9 5.154 9.612 -2.990 1.00 14.42 H new ATOM 0 HB3 TYR A 9 5.984 9.490 -1.452 1.00 14.42 H new ATOM 0 HD1 TYR A 9 2.866 10.898 -2.980 1.00 3.21 H new ATOM 0 HD2 TYR A 9 4.732 9.389 0.541 1.00 33.14 H new ATOM 0 HE1 TYR A 9 0.708 10.965 -1.809 1.00 64.33 H new ATOM 0 HE2 TYR A 9 2.575 9.449 1.712 1.00 35.35 H new ATOM 0 HH TYR A 9 0.419 9.924 1.595 1.00 24.21 H new ATOM 143 N CYS A 10 6.661 12.161 -0.045 1.00 63.14 N ATOM 144 CA CYS A 10 6.623 12.910 1.205 1.00 45.03 C ATOM 145 C CYS A 10 7.413 14.211 1.084 1.00 75.44 C ATOM 146 O CYS A 10 7.012 15.243 1.621 1.00 72.24 O ATOM 147 CB CYS A 10 7.187 12.064 2.348 1.00 34.40 C ATOM 148 SG CYS A 10 6.355 12.327 3.947 1.00 23.24 S ATOM 0 H CYS A 10 7.442 11.509 -0.122 1.00 63.14 H new ATOM 0 HA CYS A 10 5.583 13.155 1.421 1.00 45.03 H new ATOM 0 HB2 CYS A 10 7.109 11.011 2.079 1.00 34.40 H new ATOM 0 HB3 CYS A 10 8.248 12.287 2.461 1.00 34.40 H new ATOM 153 N GLN A 11 8.535 14.151 0.375 1.00 42.23 N ATOM 154 CA GLN A 11 9.380 15.324 0.184 1.00 63.04 C ATOM 155 C GLN A 11 8.598 16.458 -0.469 1.00 54.43 C ATOM 156 O GLN A 11 8.954 17.629 -0.335 1.00 14.35 O ATOM 157 CB GLN A 11 10.596 14.968 -0.673 1.00 44.24 C ATOM 158 CG GLN A 11 11.654 14.172 0.073 1.00 64.53 C ATOM 159 CD GLN A 11 12.473 13.286 -0.845 1.00 63.34 C ATOM 160 OE1 GLN A 11 13.144 12.295 -0.269 1.00 52.25 O flip ATOM 161 NE2 GLN A 11 12.503 13.489 -2.059 1.00 44.32 N flip ATOM 0 H GLN A 11 8.880 13.304 -0.076 1.00 42.23 H new ATOM 0 HA GLN A 11 9.720 15.659 1.164 1.00 63.04 H new ATOM 0 HB2 GLN A 11 10.265 14.394 -1.538 1.00 44.24 H new ATOM 0 HB3 GLN A 11 11.044 15.886 -1.052 1.00 44.24 H new ATOM 0 HG2 GLN A 11 12.319 14.859 0.596 1.00 64.53 H new ATOM 0 HG3 GLN A 11 11.172 13.555 0.832 1.00 64.53 H new ATOM 0 HE21 GLN A 11 11.972 14.262 -2.460 1.00 44.32 H new ATOM 0 HE22 GLN A 11 13.059 12.884 -2.664 1.00 44.32 H new ATOM 170 N ASP A 12 7.531 16.104 -1.177 1.00 32.30 N ATOM 171 CA ASP A 12 6.697 17.092 -1.851 1.00 12.23 C ATOM 172 C ASP A 12 5.740 17.758 -0.866 1.00 64.12 C ATOM 173 O ASP A 12 5.221 18.844 -1.126 1.00 24.24 O ATOM 174 CB ASP A 12 5.907 16.437 -2.984 1.00 72.25 C ATOM 175 CG ASP A 12 5.427 17.442 -4.013 1.00 1.44 C ATOM 176 OD1 ASP A 12 5.588 18.657 -3.773 1.00 54.33 O ATOM 177 OD2 ASP A 12 4.890 17.014 -5.056 1.00 45.52 O ATOM 0 H ASP A 12 7.223 15.139 -1.299 1.00 32.30 H new ATOM 0 HA ASP A 12 7.350 17.857 -2.270 1.00 12.23 H new ATOM 0 HB2 ASP A 12 6.532 15.690 -3.474 1.00 72.25 H new ATOM 0 HB3 ASP A 12 5.049 15.910 -2.567 1.00 72.25 H new ATOM 182 N LYS A 13 5.510 17.099 0.265 1.00 43.15 N ATOM 183 CA LYS A 13 4.616 17.626 1.289 1.00 25.31 C ATOM 184 C LYS A 13 5.392 17.994 2.550 1.00 15.12 C ATOM 185 O LYS A 13 4.803 18.343 3.573 1.00 71.43 O ATOM 186 CB LYS A 13 3.532 16.600 1.626 1.00 62.54 C ATOM 187 CG LYS A 13 4.051 15.175 1.717 1.00 34.23 C ATOM 188 CD LYS A 13 2.921 14.184 1.945 1.00 3.15 C ATOM 189 CE LYS A 13 1.932 14.191 0.790 1.00 14.35 C ATOM 190 NZ LYS A 13 0.583 14.654 1.219 1.00 74.12 N ATOM 0 H LYS A 13 5.931 16.199 0.495 1.00 43.15 H new ATOM 0 HA LYS A 13 4.145 18.527 0.897 1.00 25.31 H new ATOM 0 HB2 LYS A 13 3.070 16.871 2.575 1.00 62.54 H new ATOM 0 HB3 LYS A 13 2.751 16.646 0.867 1.00 62.54 H new ATOM 0 HG2 LYS A 13 4.580 14.920 0.799 1.00 34.23 H new ATOM 0 HG3 LYS A 13 4.772 15.100 2.531 1.00 34.23 H new ATOM 0 HD2 LYS A 13 3.333 13.182 2.066 1.00 3.15 H new ATOM 0 HD3 LYS A 13 2.402 14.429 2.871 1.00 3.15 H new ATOM 0 HE2 LYS A 13 2.304 14.840 -0.003 1.00 14.35 H new ATOM 0 HE3 LYS A 13 1.856 13.188 0.371 1.00 14.35 H new ATOM 0 HZ1 LYS A 13 -0.063 14.645 0.404 1.00 74.12 H new ATOM 0 HZ2 LYS A 13 0.217 14.020 1.958 1.00 74.12 H new ATOM 0 HZ3 LYS A 13 0.651 15.621 1.595 1.00 74.12 H new ATOM 204 N GLY A 14 6.716 17.916 2.469 1.00 25.34 N ATOM 205 CA GLY A 14 7.550 18.245 3.611 1.00 50.32 C ATOM 206 C GLY A 14 8.129 17.015 4.280 1.00 21.14 C ATOM 207 O GLY A 14 7.484 16.400 5.128 1.00 35.33 O ATOM 0 H GLY A 14 7.227 17.631 1.633 1.00 25.34 H new ATOM 0 HA2 GLY A 14 8.363 18.895 3.288 1.00 50.32 H new ATOM 0 HA3 GLY A 14 6.962 18.806 4.337 1.00 50.32 H new ATOM 211 N ALA A 15 9.350 16.654 3.898 1.00 54.12 N ATOM 212 CA ALA A 15 10.016 15.489 4.467 1.00 14.22 C ATOM 213 C ALA A 15 11.414 15.317 3.884 1.00 21.22 C ATOM 214 O ALA A 15 11.611 15.434 2.675 1.00 43.03 O ATOM 215 CB ALA A 15 9.184 14.237 4.229 1.00 4.23 C ATOM 0 H ALA A 15 9.898 17.152 3.197 1.00 54.12 H new ATOM 0 HA ALA A 15 10.116 15.646 5.541 1.00 14.22 H new ATOM 0 HB1 ALA A 15 9.693 13.375 4.659 1.00 4.23 H new ATOM 0 HB2 ALA A 15 8.208 14.354 4.700 1.00 4.23 H new ATOM 0 HB3 ALA A 15 9.054 14.085 3.158 1.00 4.23 H new ATOM 221 N ARG A 16 12.382 15.039 4.752 1.00 74.32 N ATOM 222 CA ARG A 16 13.762 14.852 4.323 1.00 44.25 C ATOM 223 C ARG A 16 13.918 13.551 3.540 1.00 15.24 C ATOM 224 O ARG A 16 14.543 13.523 2.482 1.00 61.05 O ATOM 225 CB ARG A 16 14.699 14.847 5.532 1.00 13.22 C ATOM 226 CG ARG A 16 15.581 16.082 5.625 1.00 74.31 C ATOM 227 CD ARG A 16 14.941 17.160 6.486 1.00 62.21 C ATOM 228 NE ARG A 16 14.959 18.465 5.831 1.00 13.11 N ATOM 229 CZ ARG A 16 14.174 19.476 6.186 1.00 34.02 C ATOM 230 NH1 ARG A 16 13.314 19.333 7.185 1.00 34.41 N ATOM 231 NH2 ARG A 16 14.248 20.634 5.542 1.00 61.40 N ATOM 0 H ARG A 16 12.235 14.938 5.756 1.00 74.32 H new ATOM 0 HA ARG A 16 14.027 15.683 3.670 1.00 44.25 H new ATOM 0 HB2 ARG A 16 14.104 14.767 6.442 1.00 13.22 H new ATOM 0 HB3 ARG A 16 15.333 13.961 5.486 1.00 13.22 H new ATOM 0 HG2 ARG A 16 16.550 15.808 6.043 1.00 74.31 H new ATOM 0 HG3 ARG A 16 15.765 16.475 4.625 1.00 74.31 H new ATOM 0 HD2 ARG A 16 13.911 16.881 6.710 1.00 62.21 H new ATOM 0 HD3 ARG A 16 15.468 17.225 7.438 1.00 62.21 H new ATOM 0 HE ARG A 16 15.610 18.608 5.059 1.00 13.11 H new ATOM 0 HH11 ARG A 16 13.254 18.445 7.683 1.00 34.41 H new ATOM 0 HH12 ARG A 16 12.712 20.111 7.455 1.00 34.41 H new ATOM 0 HH21 ARG A 16 14.908 20.749 4.773 1.00 61.40 H new ATOM 0 HH22 ARG A 16 13.644 21.409 5.816 1.00 61.40 H new ATOM 245 N ASN A 17 13.344 12.476 4.071 1.00 73.04 N ATOM 246 CA ASN A 17 13.419 11.171 3.423 1.00 42.52 C ATOM 247 C ASN A 17 12.110 10.405 3.588 1.00 1.42 C ATOM 248 O ASN A 17 11.224 10.823 4.333 1.00 41.05 O ATOM 249 CB ASN A 17 14.577 10.357 4.004 1.00 73.25 C ATOM 250 CG ASN A 17 15.046 9.266 3.060 1.00 4.04 C ATOM 251 OD1 ASN A 17 14.584 8.043 3.293 1.00 14.34 O flip ATOM 252 ND2 ASN A 17 15.816 9.520 2.133 1.00 11.22 N flip ATOM 0 H ASN A 17 12.822 12.483 4.947 1.00 73.04 H new ATOM 0 HA ASN A 17 13.593 11.330 2.359 1.00 42.52 H new ATOM 0 HB2 ASN A 17 15.410 11.023 4.228 1.00 73.25 H new ATOM 0 HB3 ASN A 17 14.265 9.909 4.947 1.00 73.25 H new ATOM 0 HD21 ASN A 17 16.146 10.475 1.991 1.00 11.22 H new ATOM 0 HD22 ASN A 17 16.124 8.776 1.507 1.00 11.22 H new ATOM 259 N GLY A 18 11.996 9.281 2.888 1.00 24.44 N ATOM 260 CA GLY A 18 10.793 8.474 2.972 1.00 61.43 C ATOM 261 C GLY A 18 10.945 7.133 2.281 1.00 41.03 C ATOM 262 O GLY A 18 11.714 7.000 1.329 1.00 44.14 O ATOM 0 H GLY A 18 12.715 8.915 2.264 1.00 24.44 H new ATOM 0 HA2 GLY A 18 10.540 8.313 4.020 1.00 61.43 H new ATOM 0 HA3 GLY A 18 9.962 9.018 2.523 1.00 61.43 H new ATOM 266 N LYS A 19 10.211 6.135 2.761 1.00 23.01 N ATOM 267 CA LYS A 19 10.267 4.797 2.185 1.00 63.15 C ATOM 268 C LYS A 19 9.004 4.008 2.516 1.00 42.54 C ATOM 269 O LYS A 19 8.121 4.499 3.219 1.00 35.22 O ATOM 270 CB LYS A 19 11.498 4.048 2.700 1.00 4.20 C ATOM 271 CG LYS A 19 12.146 4.702 3.909 1.00 73.42 C ATOM 272 CD LYS A 19 13.349 3.910 4.393 1.00 32.12 C ATOM 273 CE LYS A 19 12.927 2.625 5.088 1.00 20.45 C ATOM 274 NZ LYS A 19 14.018 1.611 5.091 1.00 42.34 N ATOM 0 H LYS A 19 9.570 6.228 3.549 1.00 23.01 H new ATOM 0 HA LYS A 19 10.338 4.898 1.102 1.00 63.15 H new ATOM 0 HB2 LYS A 19 11.211 3.029 2.959 1.00 4.20 H new ATOM 0 HB3 LYS A 19 12.233 3.978 1.898 1.00 4.20 H new ATOM 0 HG2 LYS A 19 12.455 5.716 3.654 1.00 73.42 H new ATOM 0 HG3 LYS A 19 11.416 4.785 4.714 1.00 73.42 H new ATOM 0 HD2 LYS A 19 13.994 3.672 3.547 1.00 32.12 H new ATOM 0 HD3 LYS A 19 13.936 4.520 5.079 1.00 32.12 H new ATOM 0 HE2 LYS A 19 12.635 2.847 6.114 1.00 20.45 H new ATOM 0 HE3 LYS A 19 12.050 2.213 4.589 1.00 20.45 H new ATOM 0 HZ1 LYS A 19 13.690 0.750 5.574 1.00 42.34 H new ATOM 0 HZ2 LYS A 19 14.280 1.380 4.111 1.00 42.34 H new ATOM 0 HZ3 LYS A 19 14.846 1.994 5.590 1.00 42.34 H new ATOM 288 N CYS A 20 8.926 2.784 2.005 1.00 13.14 N ATOM 289 CA CYS A 20 7.772 1.927 2.247 1.00 33.33 C ATOM 290 C CYS A 20 7.994 1.049 3.475 1.00 23.25 C ATOM 291 O CYS A 20 9.123 0.660 3.777 1.00 42.13 O ATOM 292 CB CYS A 20 7.495 1.051 1.024 1.00 64.32 C ATOM 293 SG CYS A 20 6.225 1.719 -0.097 1.00 75.24 S ATOM 0 H CYS A 20 9.648 2.363 1.421 1.00 13.14 H new ATOM 0 HA CYS A 20 6.909 2.567 2.431 1.00 33.33 H new ATOM 0 HB2 CYS A 20 8.423 0.919 0.467 1.00 64.32 H new ATOM 0 HB3 CYS A 20 7.183 0.063 1.362 1.00 64.32 H new ATOM 0 HG CYS A 20 6.800 2.297 -1.110 1.00 75.24 H new ATOM 298 N ILE A 21 6.910 0.741 4.180 1.00 65.54 N ATOM 299 CA ILE A 21 6.987 -0.092 5.374 1.00 61.25 C ATOM 300 C ILE A 21 5.902 -1.163 5.367 1.00 32.32 C ATOM 301 O ILE A 21 4.900 -1.042 4.663 1.00 24.31 O ATOM 302 CB ILE A 21 6.855 0.749 6.656 1.00 14.54 C ATOM 303 CG1 ILE A 21 7.336 -0.050 7.869 1.00 34.10 C ATOM 304 CG2 ILE A 21 5.414 1.198 6.849 1.00 53.52 C ATOM 305 CD1 ILE A 21 8.108 0.778 8.871 1.00 0.54 C ATOM 0 H ILE A 21 5.969 1.056 3.945 1.00 65.54 H new ATOM 0 HA ILE A 21 7.966 -0.570 5.363 1.00 61.25 H new ATOM 0 HB ILE A 21 7.482 1.635 6.557 1.00 14.54 H new ATOM 0 HG12 ILE A 21 6.474 -0.495 8.365 1.00 34.10 H new ATOM 0 HG13 ILE A 21 7.966 -0.871 7.526 1.00 34.10 H new ATOM 0 HG21 ILE A 21 5.337 1.792 7.760 1.00 53.52 H new ATOM 0 HG22 ILE A 21 5.103 1.801 5.996 1.00 53.52 H new ATOM 0 HG23 ILE A 21 4.768 0.324 6.930 1.00 53.52 H new ATOM 0 HD11 ILE A 21 8.417 0.146 9.704 1.00 0.54 H new ATOM 0 HD12 ILE A 21 8.990 1.202 8.390 1.00 0.54 H new ATOM 0 HD13 ILE A 21 7.475 1.584 9.242 1.00 0.54 H new ATOM 317 N ASN A 22 6.108 -2.211 6.158 1.00 33.34 N ATOM 318 CA ASN A 22 5.146 -3.304 6.245 1.00 32.13 C ATOM 319 C ASN A 22 3.716 -2.771 6.260 1.00 44.31 C ATOM 320 O ASN A 22 2.923 -3.069 5.368 1.00 54.13 O ATOM 321 CB ASN A 22 5.403 -4.139 7.501 1.00 23.21 C ATOM 322 CG ASN A 22 5.883 -3.297 8.667 1.00 2.13 C ATOM 323 OD1 ASN A 22 7.061 -2.948 8.752 1.00 13.31 O ATOM 324 ND2 ASN A 22 4.970 -2.967 9.573 1.00 4.45 N ATOM 0 H ASN A 22 6.932 -2.327 6.748 1.00 33.34 H new ATOM 0 HA ASN A 22 5.271 -3.935 5.365 1.00 32.13 H new ATOM 0 HB2 ASN A 22 4.486 -4.657 7.783 1.00 23.21 H new ATOM 0 HB3 ASN A 22 6.146 -4.905 7.279 1.00 23.21 H new ATOM 0 HD21 ASN A 22 5.234 -2.402 10.380 1.00 4.45 H new ATOM 0 HD22 ASN A 22 4.005 -3.279 9.462 1.00 4.45 H new ATOM 331 N SER A 23 3.396 -1.980 7.279 1.00 1.20 N ATOM 332 CA SER A 23 2.062 -1.407 7.412 1.00 33.11 C ATOM 333 C SER A 23 1.625 -0.740 6.111 1.00 13.04 C ATOM 334 O SER A 23 0.477 -0.871 5.689 1.00 13.03 O ATOM 335 CB SER A 23 2.032 -0.391 8.555 1.00 13.50 C ATOM 336 OG SER A 23 1.023 -0.712 9.497 1.00 23.22 O ATOM 0 H SER A 23 4.042 -1.721 8.024 1.00 1.20 H new ATOM 0 HA SER A 23 1.367 -2.216 7.636 1.00 33.11 H new ATOM 0 HB2 SER A 23 3.002 -0.368 9.051 1.00 13.50 H new ATOM 0 HB3 SER A 23 1.855 0.607 8.154 1.00 13.50 H new ATOM 0 HG SER A 23 1.026 -0.049 10.218 1.00 23.22 H new ATOM 342 N ASN A 24 2.550 -0.024 5.481 1.00 1.21 N ATOM 343 CA ASN A 24 2.261 0.665 4.228 1.00 5.15 C ATOM 344 C ASN A 24 3.430 1.555 3.815 1.00 31.13 C ATOM 345 O ASN A 24 4.210 1.203 2.930 1.00 24.44 O ATOM 346 CB ASN A 24 0.990 1.505 4.365 1.00 31.14 C ATOM 347 CG ASN A 24 -0.188 0.895 3.629 1.00 4.34 C ATOM 348 OD1 ASN A 24 -1.240 0.645 4.218 1.00 42.53 O ATOM 349 ND2 ASN A 24 -0.015 0.652 2.335 1.00 3.53 N ATOM 0 H ASN A 24 3.506 0.095 5.817 1.00 1.21 H new ATOM 0 HA ASN A 24 2.109 -0.088 3.455 1.00 5.15 H new ATOM 0 HB2 ASN A 24 0.740 1.611 5.421 1.00 31.14 H new ATOM 0 HB3 ASN A 24 1.177 2.507 3.979 1.00 31.14 H new ATOM 0 HD21 ASN A 24 -0.772 0.242 1.788 1.00 3.53 H new ATOM 0 HD22 ASN A 24 0.874 0.876 1.889 1.00 3.53 H new ATOM 356 N CYS A 25 3.544 2.710 4.462 1.00 25.13 N ATOM 357 CA CYS A 25 4.617 3.651 4.164 1.00 51.24 C ATOM 358 C CYS A 25 5.016 4.434 5.411 1.00 43.52 C ATOM 359 O CYS A 25 4.317 4.408 6.424 1.00 1.12 O ATOM 360 CB CYS A 25 4.183 4.617 3.059 1.00 64.33 C ATOM 361 SG CYS A 25 5.421 4.844 1.742 1.00 63.33 S ATOM 0 H CYS A 25 2.906 3.017 5.196 1.00 25.13 H new ATOM 0 HA CYS A 25 5.481 3.082 3.822 1.00 51.24 H new ATOM 0 HB2 CYS A 25 3.258 4.251 2.614 1.00 64.33 H new ATOM 0 HB3 CYS A 25 3.961 5.586 3.505 1.00 64.33 H new ATOM 366 N HIS A 26 6.145 5.131 5.329 1.00 42.40 N ATOM 367 CA HIS A 26 6.638 5.923 6.450 1.00 12.44 C ATOM 368 C HIS A 26 7.716 6.901 5.993 1.00 23.10 C ATOM 369 O HIS A 26 8.647 6.526 5.279 1.00 75.32 O ATOM 370 CB HIS A 26 7.192 5.009 7.543 1.00 2.03 C ATOM 371 CG HIS A 26 8.410 4.245 7.124 1.00 60.30 C ATOM 372 ND1 HIS A 26 8.579 3.736 5.854 1.00 72.34 N ATOM 373 CD2 HIS A 26 9.523 3.905 7.815 1.00 64.03 C ATOM 374 CE1 HIS A 26 9.742 3.115 5.782 1.00 65.45 C ATOM 375 NE2 HIS A 26 10.336 3.203 6.958 1.00 13.23 N ATOM 0 H HIS A 26 6.736 5.163 4.498 1.00 42.40 H new ATOM 0 HA HIS A 26 5.802 6.495 6.854 1.00 12.44 H new ATOM 0 HB2 HIS A 26 7.434 5.610 8.420 1.00 2.03 H new ATOM 0 HB3 HIS A 26 6.417 4.304 7.844 1.00 2.03 H new ATOM 0 HD1 HIS A 26 7.910 3.825 5.089 1.00 72.34 H new ATOM 0 HD2 HIS A 26 9.733 4.141 8.848 1.00 64.03 H new ATOM 0 HE1 HIS A 26 10.140 2.619 4.909 1.00 65.45 H new ATOM 383 N CYS A 27 7.585 8.156 6.408 1.00 12.24 N ATOM 384 CA CYS A 27 8.547 9.188 6.041 1.00 15.50 C ATOM 385 C CYS A 27 9.589 9.376 7.139 1.00 25.11 C ATOM 386 O CYS A 27 9.554 8.698 8.166 1.00 33.31 O ATOM 387 CB CYS A 27 7.828 10.512 5.774 1.00 51.54 C ATOM 388 SG CYS A 27 6.357 10.358 4.710 1.00 12.53 S ATOM 0 H CYS A 27 6.821 8.483 6.999 1.00 12.24 H new ATOM 0 HA CYS A 27 9.056 8.868 5.132 1.00 15.50 H new ATOM 0 HB2 CYS A 27 7.530 10.950 6.727 1.00 51.54 H new ATOM 0 HB3 CYS A 27 8.528 11.206 5.309 1.00 51.54 H new ATOM 393 N TYR A 28 10.517 10.300 6.915 1.00 54.31 N ATOM 394 CA TYR A 28 11.571 10.576 7.883 1.00 20.05 C ATOM 395 C TYR A 28 11.914 12.062 7.907 1.00 12.43 C ATOM 396 O TYR A 28 12.349 12.627 6.903 1.00 2.05 O ATOM 397 CB TYR A 28 12.821 9.758 7.555 1.00 41.14 C ATOM 398 CG TYR A 28 12.675 8.283 7.852 1.00 70.24 C ATOM 399 CD1 TYR A 28 11.985 7.444 6.985 1.00 43.32 C ATOM 400 CD2 TYR A 28 13.228 7.727 8.999 1.00 13.21 C ATOM 401 CE1 TYR A 28 11.849 6.096 7.253 1.00 53.12 C ATOM 402 CE2 TYR A 28 13.097 6.380 9.274 1.00 25.34 C ATOM 403 CZ TYR A 28 12.407 5.568 8.399 1.00 53.54 C ATOM 404 OH TYR A 28 12.274 4.226 8.668 1.00 21.44 O ATOM 0 H TYR A 28 10.560 10.871 6.071 1.00 54.31 H new ATOM 0 HA TYR A 28 11.206 10.290 8.870 1.00 20.05 H new ATOM 0 HB2 TYR A 28 13.062 9.885 6.500 1.00 41.14 H new ATOM 0 HB3 TYR A 28 13.663 10.153 8.124 1.00 41.14 H new ATOM 0 HD1 TYR A 28 11.548 7.853 6.086 1.00 43.32 H new ATOM 0 HD2 TYR A 28 13.770 8.359 9.687 1.00 13.21 H new ATOM 0 HE1 TYR A 28 11.309 5.458 6.569 1.00 53.12 H new ATOM 0 HE2 TYR A 28 13.533 5.964 10.170 1.00 25.34 H new ATOM 0 HH TYR A 28 11.964 3.760 7.864 1.00 21.44 H new ATOM 414 N TYR A 29 11.715 12.690 9.061 1.00 53.01 N ATOM 415 CA TYR A 29 12.001 14.111 9.217 1.00 15.31 C ATOM 416 C TYR A 29 13.375 14.325 9.844 1.00 32.03 C ATOM 417 O TYR A 29 13.523 15.096 10.791 1.00 54.45 O ATOM 418 CB TYR A 29 10.926 14.778 10.078 1.00 73.54 C ATOM 419 CG TYR A 29 9.516 14.379 9.702 1.00 43.31 C ATOM 420 CD1 TYR A 29 9.131 14.288 8.370 1.00 41.01 C ATOM 421 CD2 TYR A 29 8.570 14.095 10.678 1.00 13.23 C ATOM 422 CE1 TYR A 29 7.844 13.925 8.022 1.00 43.23 C ATOM 423 CE2 TYR A 29 7.281 13.730 10.339 1.00 2.34 C ATOM 424 CZ TYR A 29 6.923 13.647 9.010 1.00 63.10 C ATOM 425 OH TYR A 29 5.640 13.285 8.668 1.00 4.03 O ATOM 0 H TYR A 29 11.357 12.237 9.902 1.00 53.01 H new ATOM 0 HA TYR A 29 11.999 14.566 8.227 1.00 15.31 H new ATOM 0 HB2 TYR A 29 11.100 14.524 11.124 1.00 73.54 H new ATOM 0 HB3 TYR A 29 11.024 15.860 9.993 1.00 73.54 H new ATOM 0 HD1 TYR A 29 9.850 14.505 7.594 1.00 41.01 H new ATOM 0 HD2 TYR A 29 8.846 14.160 11.720 1.00 13.23 H new ATOM 0 HE1 TYR A 29 7.561 13.859 6.982 1.00 43.23 H new ATOM 0 HE2 TYR A 29 6.558 13.511 11.111 1.00 2.34 H new ATOM 0 HH TYR A 29 5.118 13.123 9.481 1.00 4.03 H new TER 435 TYR A 29