USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 248 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 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.0022 X(o=-0.0022,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 179:sc= -0.0106 (180deg=-0.0135) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 9.756 7.500 2.355 1.00 12.14 N ATOM 2 CA ARG A 1 8.496 6.795 2.155 1.00 71.44 C ATOM 3 C ARG A 1 8.731 5.295 2.000 1.00 22.10 C ATOM 4 O ARG A 1 9.100 4.822 0.925 1.00 74.03 O ATOM 5 CB ARG A 1 7.774 7.338 0.921 1.00 55.25 C ATOM 6 CG ARG A 1 6.673 8.334 1.248 1.00 31.13 C ATOM 7 CD ARG A 1 5.429 8.086 0.409 1.00 44.23 C ATOM 8 NE ARG A 1 4.404 7.359 1.151 1.00 33.42 N ATOM 9 CZ ARG A 1 3.164 7.181 0.709 1.00 34.24 C ATOM 10 NH1 ARG A 1 2.798 7.675 -0.465 1.00 54.02 N ATOM 11 NH2 ARG A 1 2.287 6.507 1.443 1.00 51.01 N ATOM 0 H1 ARG A 1 9.571 8.518 2.458 1.00 12.14 H new ATOM 0 H2 ARG A 1 10.221 7.144 3.215 1.00 12.14 H new ATOM 0 H3 ARG A 1 10.376 7.342 1.535 1.00 12.14 H new ATOM 0 HA ARG A 1 7.873 6.959 3.034 1.00 71.44 H new ATOM 0 HB2 ARG A 1 8.502 7.816 0.266 1.00 55.25 H new ATOM 0 HB3 ARG A 1 7.345 6.504 0.366 1.00 55.25 H new ATOM 0 HG2 ARG A 1 6.420 8.263 2.306 1.00 31.13 H new ATOM 0 HG3 ARG A 1 7.034 9.347 1.074 1.00 31.13 H new ATOM 0 HD2 ARG A 1 5.024 9.040 0.071 1.00 44.23 H new ATOM 0 HD3 ARG A 1 5.700 7.521 -0.483 1.00 44.23 H new ATOM 0 HE ARG A 1 4.653 6.966 2.059 1.00 33.42 H new ATOM 0 HH11 ARG A 1 3.469 8.193 -1.032 1.00 54.02 H new ATOM 0 HH12 ARG A 1 1.845 7.537 -0.802 1.00 54.02 H new ATOM 0 HH21 ARG A 1 2.565 6.125 2.347 1.00 51.01 H new ATOM 0 HH22 ARG A 1 1.335 6.371 1.103 1.00 51.01 H new ATOM 25 N ARG A 2 8.516 4.553 3.081 1.00 23.15 N ATOM 26 CA ARG A 2 8.707 3.108 3.066 1.00 33.45 C ATOM 27 C ARG A 2 7.640 2.427 2.214 1.00 55.51 C ATOM 28 O ARG A 2 6.466 2.797 2.259 1.00 22.11 O ATOM 29 CB ARG A 2 8.667 2.552 4.491 1.00 21.32 C ATOM 30 CG ARG A 2 9.955 2.773 5.267 1.00 22.42 C ATOM 31 CD ARG A 2 9.676 3.206 6.698 1.00 63.11 C ATOM 32 NE ARG A 2 9.215 2.095 7.526 1.00 11.11 N ATOM 33 CZ ARG A 2 8.880 2.222 8.805 1.00 32.23 C ATOM 34 NH1 ARG A 2 8.954 3.405 9.399 1.00 20.24 N ATOM 35 NH2 ARG A 2 8.469 1.164 9.493 1.00 72.23 N ATOM 0 H ARG A 2 8.209 4.929 3.978 1.00 23.15 H new ATOM 0 HA ARG A 2 9.684 2.901 2.629 1.00 33.45 H new ATOM 0 HB2 ARG A 2 7.843 3.018 5.031 1.00 21.32 H new ATOM 0 HB3 ARG A 2 8.457 1.483 4.449 1.00 21.32 H new ATOM 0 HG2 ARG A 2 10.541 1.854 5.272 1.00 22.42 H new ATOM 0 HG3 ARG A 2 10.557 3.532 4.767 1.00 22.42 H new ATOM 0 HD2 ARG A 2 10.582 3.630 7.132 1.00 63.11 H new ATOM 0 HD3 ARG A 2 8.924 3.995 6.698 1.00 63.11 H new ATOM 0 HE ARG A 2 9.147 1.171 7.099 1.00 11.11 H new ATOM 0 HH11 ARG A 2 9.269 4.221 8.874 1.00 20.24 H new ATOM 0 HH12 ARG A 2 8.696 3.499 10.381 1.00 20.24 H new ATOM 0 HH21 ARG A 2 8.410 0.252 9.040 1.00 72.23 H new ATOM 0 HH22 ARG A 2 8.212 1.263 10.475 1.00 72.23 H new ATOM 49 N SER A 3 8.056 1.432 1.437 1.00 15.40 N ATOM 50 CA SER A 3 7.137 0.703 0.571 1.00 54.43 C ATOM 51 C SER A 3 7.765 -0.600 0.087 1.00 75.10 C ATOM 52 O SER A 3 7.414 -1.114 -0.976 1.00 4.33 O ATOM 53 CB SER A 3 6.739 1.567 -0.628 1.00 61.11 C ATOM 54 OG SER A 3 5.346 1.826 -0.630 1.00 50.23 O ATOM 0 H SER A 3 9.023 1.112 1.390 1.00 15.40 H new ATOM 0 HA SER A 3 6.245 0.463 1.149 1.00 54.43 H new ATOM 0 HB2 SER A 3 7.287 2.509 -0.599 1.00 61.11 H new ATOM 0 HB3 SER A 3 7.020 1.063 -1.553 1.00 61.11 H new ATOM 0 HG SER A 3 5.118 2.381 -1.405 1.00 50.23 H new ATOM 60 N ARG A 4 8.694 -1.130 0.875 1.00 4.31 N ATOM 61 CA ARG A 4 9.373 -2.373 0.528 1.00 51.53 C ATOM 62 C ARG A 4 10.171 -2.214 -0.763 1.00 2.30 C ATOM 63 O ARG A 4 10.262 -3.141 -1.568 1.00 55.32 O ATOM 64 CB ARG A 4 8.358 -3.507 0.376 1.00 22.31 C ATOM 65 CG ARG A 4 8.840 -4.835 0.939 1.00 43.55 C ATOM 66 CD ARG A 4 9.289 -5.778 -0.167 1.00 1.24 C ATOM 67 NE ARG A 4 9.667 -7.089 0.353 1.00 22.22 N ATOM 68 CZ ARG A 4 10.794 -7.319 1.017 1.00 25.41 C ATOM 69 NH1 ARG A 4 11.649 -6.331 1.241 1.00 24.13 N ATOM 70 NH2 ARG A 4 11.068 -8.540 1.459 1.00 62.32 N ATOM 0 H ARG A 4 8.994 -0.718 1.759 1.00 4.31 H new ATOM 0 HA ARG A 4 10.064 -2.618 1.334 1.00 51.53 H new ATOM 0 HB2 ARG A 4 7.432 -3.224 0.877 1.00 22.31 H new ATOM 0 HB3 ARG A 4 8.123 -3.634 -0.681 1.00 22.31 H new ATOM 0 HG2 ARG A 4 9.666 -4.661 1.628 1.00 43.55 H new ATOM 0 HG3 ARG A 4 8.039 -5.301 1.513 1.00 43.55 H new ATOM 0 HD2 ARG A 4 8.485 -5.894 -0.893 1.00 1.24 H new ATOM 0 HD3 ARG A 4 10.135 -5.340 -0.696 1.00 1.24 H new ATOM 0 HE ARG A 4 9.031 -7.871 0.198 1.00 22.22 H new ATOM 0 HH11 ARG A 4 11.442 -5.391 0.903 1.00 24.13 H new ATOM 0 HH12 ARG A 4 12.514 -6.511 1.751 1.00 24.13 H new ATOM 0 HH21 ARG A 4 10.413 -9.303 1.289 1.00 62.32 H new ATOM 0 HH22 ARG A 4 11.934 -8.715 1.969 1.00 62.32 H new ATOM 84 N LYS A 5 10.749 -1.032 -0.954 1.00 34.42 N ATOM 85 CA LYS A 5 11.540 -0.751 -2.145 1.00 42.35 C ATOM 86 C LYS A 5 12.670 0.224 -1.830 1.00 51.52 C ATOM 87 O LYS A 5 13.799 0.048 -2.285 1.00 3.12 O ATOM 88 CB LYS A 5 10.650 -0.177 -3.250 1.00 41.31 C ATOM 89 CG LYS A 5 9.654 0.857 -2.753 1.00 70.32 C ATOM 90 CD LYS A 5 8.888 1.491 -3.902 1.00 64.13 C ATOM 91 CE LYS A 5 7.910 0.509 -4.529 1.00 42.33 C ATOM 92 NZ LYS A 5 7.497 0.934 -5.895 1.00 53.52 N ATOM 0 H LYS A 5 10.684 -0.254 -0.298 1.00 34.42 H new ATOM 0 HA LYS A 5 11.978 -1.688 -2.489 1.00 42.35 H new ATOM 0 HB2 LYS A 5 11.281 0.277 -4.014 1.00 41.31 H new ATOM 0 HB3 LYS A 5 10.107 -0.992 -3.728 1.00 41.31 H new ATOM 0 HG2 LYS A 5 8.953 0.386 -2.063 1.00 70.32 H new ATOM 0 HG3 LYS A 5 10.180 1.631 -2.194 1.00 70.32 H new ATOM 0 HD2 LYS A 5 8.346 2.365 -3.541 1.00 64.13 H new ATOM 0 HD3 LYS A 5 9.590 1.841 -4.659 1.00 64.13 H new ATOM 0 HE2 LYS A 5 8.369 -0.479 -4.579 1.00 42.33 H new ATOM 0 HE3 LYS A 5 7.028 0.419 -3.894 1.00 42.33 H new ATOM 0 HZ1 LYS A 5 6.831 0.239 -6.288 1.00 53.52 H new ATOM 0 HZ2 LYS A 5 7.036 1.865 -5.844 1.00 53.52 H new ATOM 0 HZ3 LYS A 5 8.335 0.995 -6.508 1.00 53.52 H new ATOM 106 N ASN A 6 12.357 1.252 -1.048 1.00 2.50 N ATOM 107 CA ASN A 6 13.347 2.255 -0.671 1.00 41.13 C ATOM 108 C ASN A 6 14.522 1.612 0.058 1.00 25.13 C ATOM 109 O ASN A 6 15.644 2.117 0.018 1.00 75.15 O ATOM 110 CB ASN A 6 12.707 3.326 0.214 1.00 1.22 C ATOM 111 CG ASN A 6 13.018 4.732 -0.263 1.00 33.14 C ATOM 112 OD1 ASN A 6 12.235 5.338 -0.994 1.00 41.33 O ATOM 113 ND2 ASN A 6 14.165 5.257 0.151 1.00 23.30 N ATOM 0 H ASN A 6 11.426 1.413 -0.663 1.00 2.50 H new ATOM 0 HA ASN A 6 13.720 2.722 -1.583 1.00 41.13 H new ATOM 0 HB2 ASN A 6 11.627 3.182 0.231 1.00 1.22 H new ATOM 0 HB3 ASN A 6 13.061 3.206 1.238 1.00 1.22 H new ATOM 0 HD21 ASN A 6 14.428 6.200 -0.137 1.00 23.30 H new ATOM 0 HD22 ASN A 6 14.784 4.718 0.757 1.00 23.30 H new ATOM 120 N GLY A 7 14.257 0.493 0.726 1.00 62.34 N ATOM 121 CA GLY A 7 15.302 -0.202 1.454 1.00 3.14 C ATOM 122 C GLY A 7 15.449 0.300 2.877 1.00 10.21 C ATOM 123 O GLY A 7 15.803 1.458 3.100 1.00 10.41 O ATOM 0 H GLY A 7 13.337 0.056 0.776 1.00 62.34 H new ATOM 0 HA2 GLY A 7 15.082 -1.269 1.469 1.00 3.14 H new ATOM 0 HA3 GLY A 7 16.249 -0.080 0.929 1.00 3.14 H new ATOM 127 N ILE A 8 15.175 -0.572 3.842 1.00 51.53 N ATOM 128 CA ILE A 8 15.278 -0.209 5.250 1.00 72.42 C ATOM 129 C ILE A 8 16.734 -0.036 5.668 1.00 60.21 C ATOM 130 O ILE A 8 17.055 0.808 6.503 1.00 51.31 O ATOM 131 CB ILE A 8 14.619 -1.268 6.153 1.00 34.41 C ATOM 132 CG1 ILE A 8 13.178 -1.526 5.707 1.00 52.52 C ATOM 133 CG2 ILE A 8 14.657 -0.822 7.607 1.00 31.31 C ATOM 134 CD1 ILE A 8 12.283 -0.312 5.824 1.00 1.54 C ATOM 0 H ILE A 8 14.880 -1.534 3.674 1.00 51.53 H new ATOM 0 HA ILE A 8 14.753 0.738 5.371 1.00 72.42 H new ATOM 0 HB ILE A 8 15.179 -2.199 6.064 1.00 34.41 H new ATOM 0 HG12 ILE A 8 13.182 -1.866 4.671 1.00 52.52 H new ATOM 0 HG13 ILE A 8 12.760 -2.335 6.306 1.00 52.52 H new ATOM 0 HG21 ILE A 8 14.187 -1.581 8.233 1.00 31.31 H new ATOM 0 HG22 ILE A 8 15.692 -0.685 7.918 1.00 31.31 H new ATOM 0 HG23 ILE A 8 14.118 0.120 7.713 1.00 31.31 H new ATOM 0 HD11 ILE A 8 11.277 -0.568 5.491 1.00 1.54 H new ATOM 0 HD12 ILE A 8 12.249 0.016 6.863 1.00 1.54 H new ATOM 0 HD13 ILE A 8 12.677 0.492 5.203 1.00 1.54 H new ATOM 146 N GLY A 9 17.613 -0.842 5.079 1.00 0.22 N ATOM 147 CA GLY A 9 19.026 -0.761 5.402 1.00 54.30 C ATOM 148 C GLY A 9 19.911 -0.982 4.191 1.00 15.53 C ATOM 149 O GLY A 9 21.090 -1.308 4.327 1.00 72.40 O ATOM 0 H GLY A 9 17.372 -1.549 4.384 1.00 0.22 H new ATOM 0 HA2 GLY A 9 19.242 0.217 5.832 1.00 54.30 H new ATOM 0 HA3 GLY A 9 19.265 -1.504 6.163 1.00 54.30 H new ATOM 153 N TYR A 10 19.341 -0.804 3.004 1.00 22.43 N ATOM 154 CA TYR A 10 20.085 -0.991 1.764 1.00 3.53 C ATOM 155 C TYR A 10 21.105 0.127 1.568 1.00 24.12 C ATOM 156 O TYR A 10 22.307 -0.123 1.484 1.00 5.33 O ATOM 157 CB TYR A 10 19.128 -1.037 0.572 1.00 13.04 C ATOM 158 CG TYR A 10 18.394 -2.352 0.436 1.00 12.12 C ATOM 159 CD1 TYR A 10 17.392 -2.707 1.331 1.00 0.44 C ATOM 160 CD2 TYR A 10 18.703 -3.240 -0.587 1.00 13.13 C ATOM 161 CE1 TYR A 10 16.719 -3.907 1.211 1.00 22.24 C ATOM 162 CE2 TYR A 10 18.034 -4.442 -0.715 1.00 41.12 C ATOM 163 CZ TYR A 10 17.043 -4.771 0.186 1.00 24.13 C ATOM 164 OH TYR A 10 16.376 -5.968 0.062 1.00 21.25 O ATOM 0 H TYR A 10 18.367 -0.531 2.875 1.00 22.43 H new ATOM 0 HA TYR A 10 20.619 -1.939 1.830 1.00 3.53 H new ATOM 0 HB2 TYR A 10 18.399 -0.232 0.670 1.00 13.04 H new ATOM 0 HB3 TYR A 10 19.690 -0.848 -0.342 1.00 13.04 H new ATOM 0 HD1 TYR A 10 17.135 -2.033 2.135 1.00 0.44 H new ATOM 0 HD2 TYR A 10 19.479 -2.986 -1.294 1.00 13.13 H new ATOM 0 HE1 TYR A 10 15.943 -4.167 1.916 1.00 22.24 H new ATOM 0 HE2 TYR A 10 18.286 -5.121 -1.517 1.00 41.12 H new ATOM 0 HH TYR A 10 16.724 -6.458 -0.712 1.00 21.25 H new ATOM 174 N ALA A 11 20.616 1.360 1.497 1.00 53.33 N ATOM 175 CA ALA A 11 21.483 2.517 1.313 1.00 2.24 C ATOM 176 C ALA A 11 22.290 2.804 2.575 1.00 14.24 C ATOM 177 O ALA A 11 23.503 3.006 2.515 1.00 12.34 O ATOM 178 CB ALA A 11 20.662 3.736 0.921 1.00 15.21 C ATOM 0 H ALA A 11 19.623 1.584 1.564 1.00 53.33 H new ATOM 0 HA ALA A 11 22.183 2.291 0.509 1.00 2.24 H new ATOM 0 HB1 ALA A 11 21.323 4.592 0.787 1.00 15.21 H new ATOM 0 HB2 ALA A 11 20.135 3.535 -0.012 1.00 15.21 H new ATOM 0 HB3 ALA A 11 19.939 3.955 1.706 1.00 15.21 H new ATOM 184 N ILE A 12 21.608 2.821 3.716 1.00 3.20 N ATOM 185 CA ILE A 12 22.262 3.083 4.992 1.00 3.30 C ATOM 186 C ILE A 12 23.328 2.034 5.290 1.00 73.45 C ATOM 187 O ILE A 12 24.459 2.365 5.642 1.00 32.43 O ATOM 188 CB ILE A 12 21.247 3.110 6.150 1.00 42.51 C ATOM 189 CG1 ILE A 12 20.049 3.990 5.786 1.00 2.12 C ATOM 190 CG2 ILE A 12 21.911 3.610 7.424 1.00 13.34 C ATOM 191 CD1 ILE A 12 18.766 3.213 5.593 1.00 14.44 C ATOM 0 H ILE A 12 20.604 2.657 3.782 1.00 3.20 H new ATOM 0 HA ILE A 12 22.733 4.063 4.909 1.00 3.30 H new ATOM 0 HB ILE A 12 20.889 2.095 6.324 1.00 42.51 H new ATOM 0 HG12 ILE A 12 19.901 4.731 6.571 1.00 2.12 H new ATOM 0 HG13 ILE A 12 20.275 4.537 4.870 1.00 2.12 H new ATOM 0 HG21 ILE A 12 21.181 3.624 8.233 1.00 13.34 H new ATOM 0 HG22 ILE A 12 22.735 2.947 7.689 1.00 13.34 H new ATOM 0 HG23 ILE A 12 22.294 4.618 7.263 1.00 13.34 H new ATOM 0 HD11 ILE A 12 17.959 3.900 5.337 1.00 14.44 H new ATOM 0 HD12 ILE A 12 18.896 2.490 4.788 1.00 14.44 H new ATOM 0 HD13 ILE A 12 18.516 2.688 6.515 1.00 14.44 H new ATOM 203 N GLY A 13 22.958 0.765 5.143 1.00 62.24 N ATOM 204 CA GLY A 13 23.894 -0.315 5.398 1.00 51.31 C ATOM 205 C GLY A 13 25.065 -0.307 4.435 1.00 10.54 C ATOM 206 O GLY A 13 26.158 -0.763 4.773 1.00 52.53 O ATOM 0 H GLY A 13 22.027 0.466 4.852 1.00 62.24 H new ATOM 0 HA2 GLY A 13 24.267 -0.235 6.419 1.00 51.31 H new ATOM 0 HA3 GLY A 13 23.372 -1.269 5.323 1.00 51.31 H new ATOM 210 N TYR A 14 24.837 0.211 3.234 1.00 42.34 N ATOM 211 CA TYR A 14 25.881 0.273 2.218 1.00 61.04 C ATOM 212 C TYR A 14 27.114 0.999 2.747 1.00 42.02 C ATOM 213 O TYR A 14 28.230 0.487 2.670 1.00 24.44 O ATOM 214 CB TYR A 14 25.360 0.977 0.963 1.00 23.23 C ATOM 215 CG TYR A 14 26.187 0.703 -0.272 1.00 65.33 C ATOM 216 CD1 TYR A 14 27.324 1.452 -0.552 1.00 73.41 C ATOM 217 CD2 TYR A 14 25.833 -0.306 -1.160 1.00 31.23 C ATOM 218 CE1 TYR A 14 28.082 1.205 -1.680 1.00 52.13 C ATOM 219 CE2 TYR A 14 26.586 -0.561 -2.290 1.00 11.24 C ATOM 220 CZ TYR A 14 27.709 0.198 -2.546 1.00 20.22 C ATOM 221 OH TYR A 14 28.462 -0.052 -3.670 1.00 3.20 O ATOM 0 H TYR A 14 23.939 0.594 2.940 1.00 42.34 H new ATOM 0 HA TYR A 14 26.165 -0.748 1.963 1.00 61.04 H new ATOM 0 HB2 TYR A 14 24.333 0.662 0.780 1.00 23.23 H new ATOM 0 HB3 TYR A 14 25.336 2.052 1.143 1.00 23.23 H new ATOM 0 HD1 TYR A 14 27.620 2.241 0.124 1.00 73.41 H new ATOM 0 HD2 TYR A 14 24.954 -0.901 -0.963 1.00 31.23 H new ATOM 0 HE1 TYR A 14 28.962 1.797 -1.883 1.00 52.13 H new ATOM 0 HE2 TYR A 14 26.297 -1.350 -2.969 1.00 11.24 H new ATOM 0 HH TYR A 14 28.064 -0.793 -4.172 1.00 3.20 H new ATOM 231 N ALA A 15 26.903 2.196 3.284 1.00 33.03 N ATOM 232 CA ALA A 15 27.995 2.993 3.829 1.00 21.51 C ATOM 233 C ALA A 15 28.544 2.370 5.108 1.00 34.24 C ATOM 234 O ALA A 15 29.756 2.238 5.276 1.00 22.31 O ATOM 235 CB ALA A 15 27.530 4.417 4.091 1.00 51.33 C ATOM 0 H ALA A 15 25.985 2.635 3.353 1.00 33.03 H new ATOM 0 HA ALA A 15 28.798 3.015 3.093 1.00 21.51 H new ATOM 0 HB1 ALA A 15 28.356 5.000 4.498 1.00 51.33 H new ATOM 0 HB2 ALA A 15 27.193 4.867 3.157 1.00 51.33 H new ATOM 0 HB3 ALA A 15 26.707 4.405 4.806 1.00 51.33 H new ATOM 241 N PHE A 16 27.643 1.989 6.009 1.00 45.11 N ATOM 242 CA PHE A 16 28.038 1.382 7.275 1.00 72.45 C ATOM 243 C PHE A 16 28.980 0.204 7.042 1.00 32.24 C ATOM 244 O PHE A 16 30.085 0.163 7.582 1.00 73.23 O ATOM 245 CB PHE A 16 26.802 0.916 8.048 1.00 4.31 C ATOM 246 CG PHE A 16 26.395 1.855 9.147 1.00 15.32 C ATOM 247 CD1 PHE A 16 27.296 2.221 10.134 1.00 51.32 C ATOM 248 CD2 PHE A 16 25.110 2.371 9.194 1.00 15.50 C ATOM 249 CE1 PHE A 16 26.924 3.085 11.146 1.00 11.44 C ATOM 250 CE2 PHE A 16 24.732 3.236 10.204 1.00 41.31 C ATOM 251 CZ PHE A 16 25.640 3.593 11.182 1.00 71.31 C ATOM 0 H PHE A 16 26.636 2.090 5.886 1.00 45.11 H new ATOM 0 HA PHE A 16 28.564 2.135 7.863 1.00 72.45 H new ATOM 0 HB2 PHE A 16 25.970 0.800 7.353 1.00 4.31 H new ATOM 0 HB3 PHE A 16 26.999 -0.067 8.475 1.00 4.31 H new ATOM 0 HD1 PHE A 16 28.301 1.826 10.112 1.00 51.32 H new ATOM 0 HD2 PHE A 16 24.395 2.094 8.433 1.00 15.50 H new ATOM 0 HE1 PHE A 16 27.637 3.363 11.908 1.00 11.44 H new ATOM 0 HE2 PHE A 16 23.728 3.632 10.228 1.00 41.31 H new ATOM 0 HZ PHE A 16 25.347 4.268 11.973 1.00 71.31 H new ATOM 261 N GLY A 17 28.533 -0.754 6.235 1.00 11.31 N ATOM 262 CA GLY A 17 29.347 -1.920 5.946 1.00 51.33 C ATOM 263 C GLY A 17 30.710 -1.553 5.394 1.00 3.33 C ATOM 264 O GLY A 17 31.694 -2.251 5.637 1.00 71.42 O ATOM 0 H GLY A 17 27.622 -0.743 5.777 1.00 11.31 H new ATOM 0 HA2 GLY A 17 29.473 -2.506 6.856 1.00 51.33 H new ATOM 0 HA3 GLY A 17 28.826 -2.554 5.228 1.00 51.33 H new ATOM 268 N ALA A 18 30.769 -0.454 4.649 1.00 62.01 N ATOM 269 CA ALA A 18 32.022 0.004 4.062 1.00 41.53 C ATOM 270 C ALA A 18 32.920 0.645 5.115 1.00 70.31 C ATOM 271 O ALA A 18 34.127 0.404 5.145 1.00 10.25 O ATOM 272 CB ALA A 18 31.747 0.986 2.932 1.00 5.12 C ATOM 0 H ALA A 18 29.964 0.135 4.438 1.00 62.01 H new ATOM 0 HA ALA A 18 32.543 -0.863 3.657 1.00 41.53 H new ATOM 0 HB1 ALA A 18 32.691 1.320 2.502 1.00 5.12 H new ATOM 0 HB2 ALA A 18 31.151 0.497 2.162 1.00 5.12 H new ATOM 0 HB3 ALA A 18 31.201 1.845 3.322 1.00 5.12 H new ATOM 278 N VAL A 19 32.323 1.462 5.977 1.00 24.21 N ATOM 279 CA VAL A 19 33.069 2.137 7.032 1.00 25.35 C ATOM 280 C VAL A 19 33.868 1.140 7.865 1.00 72.32 C ATOM 281 O VAL A 19 34.941 1.461 8.374 1.00 33.04 O ATOM 282 CB VAL A 19 32.133 2.931 7.962 1.00 11.10 C ATOM 283 CG1 VAL A 19 32.911 3.518 9.130 1.00 42.25 C ATOM 284 CG2 VAL A 19 31.414 4.024 7.186 1.00 44.42 C ATOM 0 H VAL A 19 31.325 1.672 5.965 1.00 24.21 H new ATOM 0 HA VAL A 19 33.754 2.828 6.542 1.00 25.35 H new ATOM 0 HB VAL A 19 31.384 2.249 8.363 1.00 11.10 H new ATOM 0 HG11 VAL A 19 32.232 4.075 9.776 1.00 42.25 H new ATOM 0 HG12 VAL A 19 33.375 2.713 9.700 1.00 42.25 H new ATOM 0 HG13 VAL A 19 33.684 4.187 8.753 1.00 42.25 H new ATOM 0 HG21 VAL A 19 30.757 4.575 7.858 1.00 44.42 H new ATOM 0 HG22 VAL A 19 32.147 4.706 6.755 1.00 44.42 H new ATOM 0 HG23 VAL A 19 30.823 3.575 6.388 1.00 44.42 H new ATOM 294 N GLU A 20 33.336 -0.072 7.998 1.00 44.44 N ATOM 295 CA GLU A 20 34.000 -1.116 8.769 1.00 3.10 C ATOM 296 C GLU A 20 35.178 -1.700 7.994 1.00 51.24 C ATOM 297 O GLU A 20 36.264 -1.886 8.542 1.00 44.14 O ATOM 298 CB GLU A 20 33.009 -2.226 9.125 1.00 3.01 C ATOM 299 CG GLU A 20 31.612 -1.717 9.438 1.00 61.31 C ATOM 300 CD GLU A 20 30.911 -2.549 10.494 1.00 23.23 C ATOM 301 OE1 GLU A 20 31.000 -3.793 10.424 1.00 74.10 O ATOM 302 OE2 GLU A 20 30.275 -1.957 11.391 1.00 72.23 O ATOM 0 H GLU A 20 32.448 -0.354 7.582 1.00 44.44 H new ATOM 0 HA GLU A 20 34.379 -0.668 9.688 1.00 3.10 H new ATOM 0 HB2 GLU A 20 32.952 -2.931 8.295 1.00 3.01 H new ATOM 0 HB3 GLU A 20 33.387 -2.777 9.986 1.00 3.01 H new ATOM 0 HG2 GLU A 20 31.674 -0.683 9.777 1.00 61.31 H new ATOM 0 HG3 GLU A 20 31.016 -1.718 8.525 1.00 61.31 H new ATOM 309 N ARG A 21 34.953 -1.987 6.716 1.00 41.03 N ATOM 310 CA ARG A 21 35.994 -2.551 5.865 1.00 71.30 C ATOM 311 C ARG A 21 37.205 -1.625 5.801 1.00 61.42 C ATOM 312 O ARG A 21 38.339 -2.080 5.650 1.00 12.32 O ATOM 313 CB ARG A 21 35.452 -2.798 4.456 1.00 63.42 C ATOM 314 CG ARG A 21 34.969 -4.222 4.230 1.00 41.32 C ATOM 315 CD ARG A 21 33.829 -4.270 3.225 1.00 62.05 C ATOM 316 NE ARG A 21 34.101 -5.202 2.133 1.00 32.14 N ATOM 317 CZ ARG A 21 33.199 -5.551 1.223 1.00 54.31 C ATOM 318 NH1 ARG A 21 31.973 -5.047 1.272 1.00 2.22 N ATOM 319 NH2 ARG A 21 33.522 -6.405 0.260 1.00 13.31 N ATOM 0 H ARG A 21 34.059 -1.838 6.247 1.00 41.03 H new ATOM 0 HA ARG A 21 36.307 -3.501 6.298 1.00 71.30 H new ATOM 0 HB2 ARG A 21 34.628 -2.110 4.267 1.00 63.42 H new ATOM 0 HB3 ARG A 21 36.232 -2.568 3.730 1.00 63.42 H new ATOM 0 HG2 ARG A 21 35.796 -4.836 3.873 1.00 41.32 H new ATOM 0 HG3 ARG A 21 34.639 -4.650 5.177 1.00 41.32 H new ATOM 0 HD2 ARG A 21 32.910 -4.564 3.733 1.00 62.05 H new ATOM 0 HD3 ARG A 21 33.663 -3.273 2.818 1.00 62.05 H new ATOM 0 HE ARG A 21 35.035 -5.607 2.066 1.00 32.14 H new ATOM 0 HH11 ARG A 21 31.721 -4.390 2.010 1.00 2.22 H new ATOM 0 HH12 ARG A 21 31.282 -5.317 0.572 1.00 2.22 H new ATOM 0 HH21 ARG A 21 34.464 -6.794 0.218 1.00 13.31 H new ATOM 0 HH22 ARG A 21 32.828 -6.672 -0.438 1.00 13.31 H new ATOM 333 N ALA A 22 36.956 -0.325 5.916 1.00 60.03 N ATOM 334 CA ALA A 22 38.026 0.664 5.872 1.00 15.43 C ATOM 335 C ALA A 22 39.062 0.401 6.960 1.00 74.13 C ATOM 336 O ALA A 22 40.263 0.370 6.692 1.00 11.44 O ATOM 337 CB ALA A 22 37.453 2.067 6.015 1.00 61.13 C ATOM 0 H ALA A 22 36.023 0.068 6.040 1.00 60.03 H new ATOM 0 HA ALA A 22 38.524 0.582 4.906 1.00 15.43 H new ATOM 0 HB1 ALA A 22 38.263 2.796 5.981 1.00 61.13 H new ATOM 0 HB2 ALA A 22 36.756 2.260 5.200 1.00 61.13 H new ATOM 0 HB3 ALA A 22 36.930 2.151 6.967 1.00 61.13 H new ATOM 343 N VAL A 23 38.589 0.211 8.188 1.00 50.44 N ATOM 344 CA VAL A 23 39.475 -0.050 9.316 1.00 53.11 C ATOM 345 C VAL A 23 39.893 -1.515 9.358 1.00 30.32 C ATOM 346 O VAL A 23 41.000 -1.844 9.787 1.00 71.43 O ATOM 347 CB VAL A 23 38.805 0.320 10.653 1.00 41.34 C ATOM 348 CG1 VAL A 23 39.851 0.503 11.741 1.00 4.25 C ATOM 349 CG2 VAL A 23 37.962 1.577 10.496 1.00 72.44 C ATOM 0 H VAL A 23 37.598 0.233 8.427 1.00 50.44 H new ATOM 0 HA VAL A 23 40.358 0.573 9.176 1.00 53.11 H new ATOM 0 HB VAL A 23 38.147 -0.497 10.948 1.00 41.34 H new ATOM 0 HG11 VAL A 23 39.359 0.764 12.678 1.00 4.25 H new ATOM 0 HG12 VAL A 23 40.408 -0.425 11.870 1.00 4.25 H new ATOM 0 HG13 VAL A 23 40.536 1.301 11.456 1.00 4.25 H new ATOM 0 HG21 VAL A 23 37.496 1.824 11.450 1.00 72.44 H new ATOM 0 HG22 VAL A 23 38.597 2.404 10.178 1.00 72.44 H new ATOM 0 HG23 VAL A 23 37.188 1.405 9.748 1.00 72.44 H new ATOM 359 N LEU A 24 39.001 -2.392 8.911 1.00 62.43 N ATOM 360 CA LEU A 24 39.277 -3.825 8.896 1.00 4.25 C ATOM 361 C LEU A 24 40.594 -4.118 8.184 1.00 20.45 C ATOM 362 O LEU A 24 41.368 -4.972 8.616 1.00 1.41 O ATOM 363 CB LEU A 24 38.135 -4.578 8.212 1.00 43.41 C ATOM 364 CG LEU A 24 37.743 -5.916 8.839 1.00 51.05 C ATOM 365 CD1 LEU A 24 36.437 -5.783 9.607 1.00 23.20 C ATOM 366 CD2 LEU A 24 37.627 -6.992 7.769 1.00 62.21 C ATOM 0 H LEU A 24 38.080 -2.136 8.554 1.00 62.43 H new ATOM 0 HA LEU A 24 39.360 -4.165 9.928 1.00 4.25 H new ATOM 0 HB2 LEU A 24 37.256 -3.933 8.201 1.00 43.41 H new ATOM 0 HB3 LEU A 24 38.414 -4.754 7.173 1.00 43.41 H new ATOM 0 HG LEU A 24 38.524 -6.210 9.540 1.00 51.05 H new ATOM 0 HD11 LEU A 24 36.174 -6.745 10.046 1.00 23.20 H new ATOM 0 HD12 LEU A 24 36.554 -5.043 10.398 1.00 23.20 H new ATOM 0 HD13 LEU A 24 35.646 -5.466 8.927 1.00 23.20 H new ATOM 0 HD21 LEU A 24 37.347 -7.938 8.233 1.00 62.21 H new ATOM 0 HD22 LEU A 24 36.865 -6.704 7.044 1.00 62.21 H new ATOM 0 HD23 LEU A 24 38.585 -7.106 7.262 1.00 62.21 H new ATOM 378 N GLY A 25 40.842 -3.403 7.091 1.00 23.23 N ATOM 379 CA GLY A 25 42.067 -3.600 6.338 1.00 20.42 C ATOM 380 C GLY A 25 43.087 -2.509 6.595 1.00 64.22 C ATOM 381 O GLY A 25 43.370 -1.695 5.717 1.00 63.32 O ATOM 0 H GLY A 25 40.217 -2.691 6.714 1.00 23.23 H new ATOM 0 HA2 GLY A 25 42.499 -4.566 6.599 1.00 20.42 H new ATOM 0 HA3 GLY A 25 41.834 -3.632 5.274 1.00 20.42 H new ATOM 385 N GLY A 26 43.641 -2.491 7.804 1.00 40.14 N ATOM 386 CA GLY A 26 44.628 -1.486 8.152 1.00 2.03 C ATOM 387 C GLY A 26 44.542 -1.069 9.607 1.00 51.41 C ATOM 388 O GLY A 26 44.753 -1.882 10.507 1.00 43.44 O ATOM 0 H GLY A 26 43.424 -3.154 8.548 1.00 40.14 H new ATOM 0 HA2 GLY A 26 45.626 -1.874 7.947 1.00 2.03 H new ATOM 0 HA3 GLY A 26 44.490 -0.611 7.517 1.00 2.03 H new ATOM 392 N SER A 27 44.232 0.203 9.839 1.00 50.13 N ATOM 393 CA SER A 27 44.124 0.729 11.195 1.00 73.54 C ATOM 394 C SER A 27 43.730 2.203 11.176 1.00 24.52 C ATOM 395 O SER A 27 44.241 2.983 10.372 1.00 22.53 O ATOM 396 CB SER A 27 45.448 0.552 11.940 1.00 30.40 C ATOM 397 OG SER A 27 45.279 -0.249 13.097 1.00 61.43 O ATOM 0 H SER A 27 44.051 0.888 9.105 1.00 50.13 H new ATOM 0 HA SER A 27 43.346 0.170 11.715 1.00 73.54 H new ATOM 0 HB2 SER A 27 46.182 0.091 11.279 1.00 30.40 H new ATOM 0 HB3 SER A 27 45.843 1.528 12.224 1.00 30.40 H new ATOM 0 HG SER A 27 46.140 -0.349 13.555 1.00 61.43 H new ATOM 403 N ARG A 28 42.819 2.576 12.068 1.00 12.31 N ATOM 404 CA ARG A 28 42.355 3.956 12.154 1.00 22.25 C ATOM 405 C ARG A 28 41.809 4.260 13.546 1.00 35.43 C ATOM 406 O ARG A 28 40.668 4.700 13.694 1.00 63.21 O ATOM 407 CB ARG A 28 41.277 4.221 11.102 1.00 34.43 C ATOM 408 CG ARG A 28 40.947 5.694 10.925 1.00 64.20 C ATOM 409 CD ARG A 28 39.930 5.908 9.816 1.00 74.55 C ATOM 410 NE ARG A 28 40.429 5.455 8.520 1.00 42.21 N ATOM 411 CZ ARG A 28 39.831 5.727 7.366 1.00 54.23 C ATOM 412 NH1 ARG A 28 38.717 6.446 7.346 1.00 13.11 N ATOM 413 NH2 ARG A 28 40.346 5.280 6.228 1.00 44.32 N ATOM 0 H ARG A 28 42.387 1.943 12.741 1.00 12.31 H new ATOM 0 HA ARG A 28 43.205 4.611 11.965 1.00 22.25 H new ATOM 0 HB2 ARG A 28 41.606 3.814 10.146 1.00 34.43 H new ATOM 0 HB3 ARG A 28 40.370 3.685 11.381 1.00 34.43 H new ATOM 0 HG2 ARG A 28 40.557 6.095 11.860 1.00 64.20 H new ATOM 0 HG3 ARG A 28 41.858 6.247 10.696 1.00 64.20 H new ATOM 0 HD2 ARG A 28 39.012 5.373 10.058 1.00 74.55 H new ATOM 0 HD3 ARG A 28 39.676 6.966 9.757 1.00 74.55 H new ATOM 0 HE ARG A 28 41.284 4.899 8.500 1.00 42.21 H new ATOM 0 HH11 ARG A 28 38.317 6.792 8.218 1.00 13.11 H new ATOM 0 HH12 ARG A 28 38.260 6.653 6.458 1.00 13.11 H new ATOM 0 HH21 ARG A 28 41.203 4.726 6.239 1.00 44.32 H new ATOM 0 HH22 ARG A 28 39.885 5.490 5.343 1.00 44.32 H new ATOM 427 N ASP A 29 42.629 4.021 14.563 1.00 20.04 N ATOM 428 CA ASP A 29 42.228 4.269 15.943 1.00 5.35 C ATOM 429 C ASP A 29 41.808 5.723 16.134 1.00 53.21 C ATOM 430 O ASP A 29 42.650 6.616 16.233 1.00 31.14 O ATOM 431 CB ASP A 29 43.373 3.927 16.899 1.00 40.44 C ATOM 432 CG ASP A 29 42.878 3.523 18.273 1.00 25.54 C ATOM 433 OD1 ASP A 29 42.072 2.573 18.357 1.00 24.35 O ATOM 434 OD2 ASP A 29 43.297 4.156 19.265 1.00 12.12 O ATOM 0 H ASP A 29 43.576 3.656 14.458 1.00 20.04 H new ATOM 0 HA ASP A 29 41.374 3.630 16.167 1.00 5.35 H new ATOM 0 HB2 ASP A 29 43.965 3.116 16.476 1.00 40.44 H new ATOM 0 HB3 ASP A 29 44.034 4.789 16.993 1.00 40.44 H new ATOM 439 N TYR A 30 40.500 5.954 16.183 1.00 65.33 N ATOM 440 CA TYR A 30 39.968 7.300 16.358 1.00 73.35 C ATOM 441 C TYR A 30 38.472 7.259 16.657 1.00 42.03 C ATOM 442 O TYR A 30 37.684 6.738 15.869 1.00 63.32 O ATOM 443 CB TYR A 30 40.226 8.140 15.106 1.00 60.34 C ATOM 444 CG TYR A 30 41.359 9.128 15.263 1.00 65.13 C ATOM 445 CD1 TYR A 30 41.252 10.205 16.134 1.00 51.33 C ATOM 446 CD2 TYR A 30 42.537 8.985 14.540 1.00 43.22 C ATOM 447 CE1 TYR A 30 42.285 11.111 16.280 1.00 14.32 C ATOM 448 CE2 TYR A 30 43.576 9.885 14.681 1.00 54.30 C ATOM 449 CZ TYR A 30 43.444 10.947 15.552 1.00 24.31 C ATOM 450 OH TYR A 30 44.476 11.846 15.694 1.00 11.44 O ATOM 0 H TYR A 30 39.789 5.227 16.104 1.00 65.33 H new ATOM 0 HA TYR A 30 40.478 7.758 17.206 1.00 73.35 H new ATOM 0 HB2 TYR A 30 40.448 7.475 14.272 1.00 60.34 H new ATOM 0 HB3 TYR A 30 39.316 8.682 14.848 1.00 60.34 H new ATOM 0 HD1 TYR A 30 40.346 10.336 16.707 1.00 51.33 H new ATOM 0 HD2 TYR A 30 42.642 8.156 13.856 1.00 43.22 H new ATOM 0 HE1 TYR A 30 42.185 11.943 16.961 1.00 14.32 H new ATOM 0 HE2 TYR A 30 44.486 9.758 14.113 1.00 54.30 H new ATOM 0 HH TYR A 30 45.219 11.585 15.111 1.00 11.44 H new ATOM 460 N ASN A 31 38.089 7.814 17.802 1.00 43.30 N ATOM 461 CA ASN A 31 36.689 7.842 18.207 1.00 55.41 C ATOM 462 C ASN A 31 35.822 8.478 17.124 1.00 32.20 C ATOM 463 O ASN A 31 35.036 7.798 16.464 1.00 51.05 O ATOM 464 CB ASN A 31 36.531 8.613 19.519 1.00 31.14 C ATOM 465 CG ASN A 31 36.896 7.775 20.729 1.00 32.43 C ATOM 466 OD1 ASN A 31 37.911 8.017 21.383 1.00 72.43 O ATOM 467 ND2 ASN A 31 36.067 6.782 21.033 1.00 3.30 N ATOM 0 H ASN A 31 38.729 8.250 18.466 1.00 43.30 H new ATOM 0 HA ASN A 31 36.359 6.814 18.355 1.00 55.41 H new ATOM 0 HB2 ASN A 31 37.161 9.502 19.493 1.00 31.14 H new ATOM 0 HB3 ASN A 31 35.500 8.955 19.615 1.00 31.14 H new ATOM 0 HD21 ASN A 31 36.260 6.184 21.836 1.00 3.30 H new ATOM 0 HD22 ASN A 31 35.237 6.618 20.463 1.00 3.30 H new ATOM 474 N LYS A 32 35.971 9.786 16.947 1.00 51.15 N ATOM 475 CA LYS A 32 35.204 10.515 15.943 1.00 63.10 C ATOM 476 C LYS A 32 35.987 10.631 14.639 1.00 2.40 C ATOM 477 O LYS A 32 37.181 10.335 14.592 1.00 62.30 O ATOM 478 CB LYS A 32 34.844 11.909 16.460 1.00 11.41 C ATOM 479 CG LYS A 32 33.472 11.982 17.107 1.00 55.31 C ATOM 480 CD LYS A 32 33.316 13.240 17.945 1.00 42.31 C ATOM 481 CE LYS A 32 33.490 12.947 19.427 1.00 11.53 C ATOM 482 NZ LYS A 32 34.887 12.550 19.754 1.00 22.21 N ATOM 0 H LYS A 32 36.616 10.364 17.486 1.00 51.15 H new ATOM 0 HA LYS A 32 34.287 9.959 15.747 1.00 63.10 H new ATOM 0 HB2 LYS A 32 35.595 12.224 17.184 1.00 11.41 H new ATOM 0 HB3 LYS A 32 34.884 12.616 15.631 1.00 11.41 H new ATOM 0 HG2 LYS A 32 32.703 11.961 16.335 1.00 55.31 H new ATOM 0 HG3 LYS A 32 33.318 11.104 17.735 1.00 55.31 H new ATOM 0 HD2 LYS A 32 34.051 13.981 17.631 1.00 42.31 H new ATOM 0 HD3 LYS A 32 32.331 13.674 17.772 1.00 42.31 H new ATOM 0 HE2 LYS A 32 33.218 13.830 20.006 1.00 11.53 H new ATOM 0 HE3 LYS A 32 32.808 12.150 19.722 1.00 11.53 H new ATOM 0 HZ1 LYS A 32 34.968 12.375 20.776 1.00 22.21 H new ATOM 0 HZ2 LYS A 32 35.132 11.683 19.234 1.00 22.21 H new ATOM 0 HZ3 LYS A 32 35.538 13.314 19.481 1.00 22.21 H new TER 496 LYS A 32