USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=7 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+ -166:sc= -0.0205 (180deg=-0.261) 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= 0.116 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN :FLIP amide:sc= 0.938 F(o=-0.0031,f=0.94) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.329 0.000 0.000 1.00 0.00 N ATOM 2 CA ARG A 1 2.093 0.000 -1.242 1.00 20.13 C ATOM 3 C ARG A 1 3.490 0.573 -1.021 1.00 13.43 C ATOM 4 O ARG A 1 4.448 0.172 -1.681 1.00 71.12 O ATOM 5 CB ARG A 1 1.362 0.808 -2.315 1.00 41.32 C ATOM 6 CG ARG A 1 0.314 0.009 -3.072 1.00 21.42 C ATOM 7 CD ARG A 1 0.953 -1.046 -3.962 1.00 2.22 C ATOM 8 NE ARG A 1 0.239 -2.318 -3.902 1.00 70.24 N ATOM 9 CZ ARG A 1 -0.895 -2.555 -4.552 1.00 70.52 C ATOM 10 NH1 ARG A 1 -1.441 -1.612 -5.307 1.00 5.42 N ATOM 11 NH2 ARG A 1 -1.486 -3.739 -4.448 1.00 65.22 N ATOM 0 H1 ARG A 1 0.486 -0.600 -0.111 1.00 0.00 H new ATOM 0 H2 ARG A 1 1.920 -0.372 0.771 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.035 0.972 0.227 1.00 0.00 H new ATOM 0 HA ARG A 1 2.192 -1.032 -1.579 1.00 20.13 H new ATOM 0 HB2 ARG A 1 0.883 1.668 -1.847 1.00 41.32 H new ATOM 0 HB3 ARG A 1 2.092 1.197 -3.025 1.00 41.32 H new ATOM 0 HG2 ARG A 1 -0.361 -0.471 -2.363 1.00 21.42 H new ATOM 0 HG3 ARG A 1 -0.289 0.683 -3.680 1.00 21.42 H new ATOM 0 HD2 ARG A 1 0.971 -0.689 -4.992 1.00 2.22 H new ATOM 0 HD3 ARG A 1 1.989 -1.197 -3.659 1.00 2.22 H new ATOM 0 HE ARG A 1 0.632 -3.065 -3.330 1.00 70.24 H new ATOM 0 HH11 ARG A 1 -0.990 -0.701 -5.390 1.00 5.42 H new ATOM 0 HH12 ARG A 1 -2.312 -1.798 -5.805 1.00 5.42 H new ATOM 0 HH21 ARG A 1 -1.069 -4.468 -3.869 1.00 65.22 H new ATOM 0 HH22 ARG A 1 -2.357 -3.920 -4.947 1.00 65.22 H new ATOM 25 N ARG A 2 3.597 1.514 -0.088 1.00 54.33 N ATOM 26 CA ARG A 2 4.875 2.144 0.218 1.00 2.23 C ATOM 27 C ARG A 2 5.704 1.266 1.151 1.00 63.33 C ATOM 28 O ARG A 2 5.611 1.379 2.373 1.00 75.22 O ATOM 29 CB ARG A 2 4.652 3.516 0.857 1.00 31.05 C ATOM 30 CG ARG A 2 4.256 4.594 -0.138 1.00 13.33 C ATOM 31 CD ARG A 2 4.728 5.968 0.312 1.00 44.03 C ATOM 32 NE ARG A 2 3.679 6.707 1.008 1.00 12.30 N ATOM 33 CZ ARG A 2 2.653 7.284 0.391 1.00 22.14 C ATOM 34 NH1 ARG A 2 2.540 7.207 -0.927 1.00 73.43 N ATOM 35 NH2 ARG A 2 1.738 7.939 1.094 1.00 2.13 N ATOM 0 H ARG A 2 2.814 1.856 0.469 1.00 54.33 H new ATOM 0 HA ARG A 2 5.422 2.270 -0.716 1.00 2.23 H new ATOM 0 HB2 ARG A 2 3.875 3.432 1.617 1.00 31.05 H new ATOM 0 HB3 ARG A 2 5.565 3.822 1.368 1.00 31.05 H new ATOM 0 HG2 ARG A 2 4.682 4.364 -1.115 1.00 13.33 H new ATOM 0 HG3 ARG A 2 3.172 4.601 -0.256 1.00 13.33 H new ATOM 0 HD2 ARG A 2 5.590 5.857 0.969 1.00 44.03 H new ATOM 0 HD3 ARG A 2 5.059 6.539 -0.555 1.00 44.03 H new ATOM 0 HE ARG A 2 3.737 6.785 2.023 1.00 12.30 H new ATOM 0 HH11 ARG A 2 3.241 6.704 -1.470 1.00 73.43 H new ATOM 0 HH12 ARG A 2 1.752 7.651 -1.398 1.00 73.43 H new ATOM 0 HH21 ARG A 2 1.822 8.000 2.109 1.00 2.13 H new ATOM 0 HH22 ARG A 2 0.951 8.382 0.620 1.00 2.13 H new ATOM 49 N SER A 3 6.515 0.390 0.565 1.00 41.30 N ATOM 50 CA SER A 3 7.357 -0.511 1.343 1.00 44.31 C ATOM 51 C SER A 3 8.437 -1.138 0.466 1.00 52.11 C ATOM 52 O SER A 3 9.583 -1.294 0.889 1.00 54.54 O ATOM 53 CB SER A 3 6.508 -1.607 1.988 1.00 31.14 C ATOM 54 OG SER A 3 6.719 -1.658 3.389 1.00 42.03 O ATOM 0 H SER A 3 6.606 0.285 -0.446 1.00 41.30 H new ATOM 0 HA SER A 3 7.842 0.071 2.127 1.00 44.31 H new ATOM 0 HB2 SER A 3 5.454 -1.423 1.782 1.00 31.14 H new ATOM 0 HB3 SER A 3 6.756 -2.571 1.544 1.00 31.14 H new ATOM 0 HG SER A 3 6.164 -2.366 3.778 1.00 42.03 H new ATOM 60 N ARG A 4 8.062 -1.496 -0.758 1.00 31.23 N ATOM 61 CA ARG A 4 8.996 -2.108 -1.695 1.00 4.22 C ATOM 62 C ARG A 4 9.778 -1.042 -2.457 1.00 52.42 C ATOM 63 O ARG A 4 9.813 -1.043 -3.688 1.00 12.11 O ATOM 64 CB ARG A 4 8.248 -3.009 -2.679 1.00 44.33 C ATOM 65 CG ARG A 4 9.116 -4.100 -3.286 1.00 55.52 C ATOM 66 CD ARG A 4 9.068 -5.374 -2.458 1.00 71.23 C ATOM 67 NE ARG A 4 9.570 -6.528 -3.200 1.00 53.22 N ATOM 68 CZ ARG A 4 8.920 -7.089 -4.214 1.00 32.03 C ATOM 69 NH1 ARG A 4 7.749 -6.605 -4.604 1.00 52.01 N ATOM 70 NH2 ARG A 4 9.441 -8.137 -4.839 1.00 44.52 N ATOM 0 H ARG A 4 7.118 -1.373 -1.124 1.00 31.23 H new ATOM 0 HA ARG A 4 9.701 -2.712 -1.124 1.00 4.22 H new ATOM 0 HB2 ARG A 4 7.404 -3.471 -2.166 1.00 44.33 H new ATOM 0 HB3 ARG A 4 7.837 -2.395 -3.481 1.00 44.33 H new ATOM 0 HG2 ARG A 4 8.780 -4.311 -4.301 1.00 55.52 H new ATOM 0 HG3 ARG A 4 10.146 -3.750 -3.358 1.00 55.52 H new ATOM 0 HD2 ARG A 4 9.659 -5.240 -1.552 1.00 71.23 H new ATOM 0 HD3 ARG A 4 8.042 -5.564 -2.144 1.00 71.23 H new ATOM 0 HE ARG A 4 10.468 -6.925 -2.925 1.00 53.22 H new ATOM 0 HH11 ARG A 4 7.345 -5.800 -4.125 1.00 52.01 H new ATOM 0 HH12 ARG A 4 7.252 -7.038 -5.383 1.00 52.01 H new ATOM 0 HH21 ARG A 4 10.341 -8.513 -4.541 1.00 44.52 H new ATOM 0 HH22 ARG A 4 8.941 -8.567 -5.617 1.00 44.52 H new ATOM 84 N LYS A 5 10.403 -0.132 -1.718 1.00 3.03 N ATOM 85 CA LYS A 5 11.185 0.940 -2.322 1.00 41.12 C ATOM 86 C LYS A 5 11.872 1.783 -1.252 1.00 73.21 C ATOM 87 O LYS A 5 13.040 2.142 -1.387 1.00 43.44 O ATOM 88 CB LYS A 5 10.288 1.828 -3.188 1.00 30.23 C ATOM 89 CG LYS A 5 10.986 3.071 -3.712 1.00 20.12 C ATOM 90 CD LYS A 5 10.579 3.377 -5.144 1.00 24.05 C ATOM 91 CE LYS A 5 10.393 4.870 -5.363 1.00 12.53 C ATOM 92 NZ LYS A 5 9.009 5.311 -5.034 1.00 75.53 N ATOM 0 H LYS A 5 10.383 -0.116 -0.698 1.00 3.03 H new ATOM 0 HA LYS A 5 11.952 0.486 -2.950 1.00 41.12 H new ATOM 0 HB2 LYS A 5 9.920 1.245 -4.032 1.00 30.23 H new ATOM 0 HB3 LYS A 5 9.417 2.129 -2.605 1.00 30.23 H new ATOM 0 HG2 LYS A 5 10.744 3.921 -3.074 1.00 20.12 H new ATOM 0 HG3 LYS A 5 12.066 2.932 -3.662 1.00 20.12 H new ATOM 0 HD2 LYS A 5 11.339 3.000 -5.828 1.00 24.05 H new ATOM 0 HD3 LYS A 5 9.651 2.855 -5.379 1.00 24.05 H new ATOM 0 HE2 LYS A 5 11.105 5.419 -4.747 1.00 12.53 H new ATOM 0 HE3 LYS A 5 10.615 5.115 -6.402 1.00 12.53 H new ATOM 0 HZ1 LYS A 5 8.923 6.335 -5.196 1.00 75.53 H new ATOM 0 HZ2 LYS A 5 8.331 4.806 -5.639 1.00 75.53 H new ATOM 0 HZ3 LYS A 5 8.806 5.101 -4.036 1.00 75.53 H new ATOM 106 N ASN A 6 11.138 2.093 -0.188 1.00 73.23 N ATOM 107 CA ASN A 6 11.677 2.893 0.906 1.00 60.54 C ATOM 108 C ASN A 6 12.907 2.224 1.513 1.00 51.51 C ATOM 109 O ASN A 6 13.822 2.897 1.985 1.00 2.32 O ATOM 110 CB ASN A 6 10.612 3.103 1.984 1.00 4.11 C ATOM 111 CG ASN A 6 10.088 4.526 2.009 1.00 4.02 C ATOM 112 OD1 ASN A 6 9.026 4.818 1.459 1.00 4.03 O ATOM 113 ND2 ASN A 6 10.834 5.420 2.649 1.00 33.53 N ATOM 0 H ASN A 6 10.169 1.802 -0.060 1.00 73.23 H new ATOM 0 HA ASN A 6 11.973 3.862 0.504 1.00 60.54 H new ATOM 0 HB2 ASN A 6 9.783 2.416 1.811 1.00 4.11 H new ATOM 0 HB3 ASN A 6 11.032 2.856 2.959 1.00 4.11 H new ATOM 0 HD21 ASN A 6 10.533 6.393 2.699 1.00 33.53 H new ATOM 0 HD22 ASN A 6 11.707 5.133 3.091 1.00 33.53 H new ATOM 120 N GLY A 7 12.921 0.895 1.496 1.00 33.00 N ATOM 121 CA GLY A 7 14.043 0.158 2.047 1.00 34.31 C ATOM 122 C GLY A 7 14.181 0.347 3.545 1.00 44.13 C ATOM 123 O GLY A 7 14.707 1.362 4.002 1.00 11.24 O ATOM 0 H GLY A 7 12.175 0.315 1.110 1.00 33.00 H new ATOM 0 HA2 GLY A 7 13.920 -0.903 1.827 1.00 34.31 H new ATOM 0 HA3 GLY A 7 14.962 0.481 1.557 1.00 34.31 H new ATOM 127 N ILE A 8 13.708 -0.631 4.309 1.00 11.14 N ATOM 128 CA ILE A 8 13.782 -0.566 5.764 1.00 75.42 C ATOM 129 C ILE A 8 15.230 -0.540 6.240 1.00 12.13 C ATOM 130 O ILE A 8 15.570 0.168 7.187 1.00 31.03 O ATOM 131 CB ILE A 8 13.060 -1.760 6.417 1.00 14.54 C ATOM 132 CG1 ILE A 8 11.651 -1.910 5.839 1.00 31.25 C ATOM 133 CG2 ILE A 8 13.002 -1.581 7.927 1.00 23.42 C ATOM 134 CD1 ILE A 8 11.466 -3.166 5.017 1.00 45.04 C ATOM 0 H ILE A 8 13.270 -1.477 3.946 1.00 11.14 H new ATOM 0 HA ILE A 8 13.287 0.357 6.065 1.00 75.42 H new ATOM 0 HB ILE A 8 13.621 -2.669 6.199 1.00 14.54 H new ATOM 0 HG12 ILE A 8 10.930 -1.911 6.656 1.00 31.25 H new ATOM 0 HG13 ILE A 8 11.428 -1.043 5.218 1.00 31.25 H new ATOM 0 HG21 ILE A 8 12.489 -2.432 8.375 1.00 23.42 H new ATOM 0 HG22 ILE A 8 14.015 -1.517 8.325 1.00 23.42 H new ATOM 0 HG23 ILE A 8 12.461 -0.665 8.164 1.00 23.42 H new ATOM 0 HD11 ILE A 8 10.444 -3.206 4.639 1.00 45.04 H new ATOM 0 HD12 ILE A 8 12.163 -3.158 4.179 1.00 45.04 H new ATOM 0 HD13 ILE A 8 11.657 -4.040 5.640 1.00 45.04 H new ATOM 146 N GLY A 9 16.080 -1.316 5.575 1.00 4.12 N ATOM 147 CA GLY A 9 17.483 -1.366 5.944 1.00 1.50 C ATOM 148 C GLY A 9 18.383 -1.664 4.762 1.00 43.25 C ATOM 149 O GLY A 9 19.520 -2.105 4.933 1.00 32.24 O ATOM 0 H GLY A 9 15.822 -1.911 4.787 1.00 4.12 H new ATOM 0 HA2 GLY A 9 17.773 -0.413 6.387 1.00 1.50 H new ATOM 0 HA3 GLY A 9 17.627 -2.130 6.708 1.00 1.50 H new ATOM 153 N TYR A 10 17.875 -1.424 3.558 1.00 71.31 N ATOM 154 CA TYR A 10 18.639 -1.674 2.342 1.00 65.12 C ATOM 155 C TYR A 10 19.692 -0.590 2.128 1.00 72.54 C ATOM 156 O TYR A 10 20.887 -0.875 2.063 1.00 43.25 O ATOM 157 CB TYR A 10 17.706 -1.740 1.132 1.00 72.20 C ATOM 158 CG TYR A 10 16.919 -3.028 1.044 1.00 35.13 C ATOM 159 CD1 TYR A 10 15.889 -3.298 1.937 1.00 31.31 C ATOM 160 CD2 TYR A 10 17.204 -3.974 0.068 1.00 71.53 C ATOM 161 CE1 TYR A 10 15.168 -4.474 1.861 1.00 33.01 C ATOM 162 CE2 TYR A 10 16.487 -5.152 -0.017 1.00 31.32 C ATOM 163 CZ TYR A 10 15.470 -5.398 0.882 1.00 2.34 C ATOM 164 OH TYR A 10 14.753 -6.569 0.802 1.00 21.45 O ATOM 0 H TYR A 10 16.937 -1.056 3.398 1.00 71.31 H new ATOM 0 HA TYR A 10 19.147 -2.632 2.453 1.00 65.12 H new ATOM 0 HB2 TYR A 10 17.011 -0.901 1.174 1.00 72.20 H new ATOM 0 HB3 TYR A 10 18.295 -1.621 0.223 1.00 72.20 H new ATOM 0 HD1 TYR A 10 15.648 -2.576 2.703 1.00 31.31 H new ATOM 0 HD2 TYR A 10 18.000 -3.786 -0.637 1.00 71.53 H new ATOM 0 HE1 TYR A 10 14.372 -4.669 2.564 1.00 33.01 H new ATOM 0 HE2 TYR A 10 16.721 -5.876 -0.783 1.00 31.32 H new ATOM 0 HH TYR A 10 15.091 -7.109 0.057 1.00 21.45 H new ATOM 174 N ALA A 11 19.237 0.654 2.019 1.00 20.43 N ATOM 175 CA ALA A 11 20.138 1.781 1.815 1.00 12.22 C ATOM 176 C ALA A 11 20.953 2.067 3.072 1.00 70.01 C ATOM 177 O ALA A 11 22.179 2.167 3.018 1.00 21.42 O ATOM 178 CB ALA A 11 19.352 3.016 1.401 1.00 12.44 C ATOM 0 H ALA A 11 18.250 0.906 2.069 1.00 20.43 H new ATOM 0 HA ALA A 11 20.832 1.520 1.016 1.00 12.22 H new ATOM 0 HB1 ALA A 11 20.037 3.850 1.252 1.00 12.44 H new ATOM 0 HB2 ALA A 11 18.819 2.814 0.472 1.00 12.44 H new ATOM 0 HB3 ALA A 11 18.636 3.270 2.182 1.00 12.44 H new ATOM 184 N ILE A 12 20.265 2.199 4.201 1.00 74.52 N ATOM 185 CA ILE A 12 20.926 2.473 5.471 1.00 72.45 C ATOM 186 C ILE A 12 22.026 1.454 5.749 1.00 74.42 C ATOM 187 O ILE A 12 23.161 1.817 6.054 1.00 54.32 O ATOM 188 CB ILE A 12 19.924 2.463 6.640 1.00 23.44 C ATOM 189 CG1 ILE A 12 18.831 3.509 6.414 1.00 43.13 C ATOM 190 CG2 ILE A 12 20.644 2.717 7.956 1.00 3.42 C ATOM 191 CD1 ILE A 12 17.432 2.936 6.438 1.00 14.04 C ATOM 0 H ILE A 12 19.250 2.121 4.262 1.00 74.52 H new ATOM 0 HA ILE A 12 21.367 3.467 5.390 1.00 72.45 H new ATOM 0 HB ILE A 12 19.455 1.480 6.688 1.00 23.44 H new ATOM 0 HG12 ILE A 12 18.913 4.279 7.181 1.00 43.13 H new ATOM 0 HG13 ILE A 12 18.999 3.996 5.454 1.00 43.13 H new ATOM 0 HG21 ILE A 12 19.923 2.707 8.773 1.00 3.42 H new ATOM 0 HG22 ILE A 12 21.389 1.938 8.120 1.00 3.42 H new ATOM 0 HG23 ILE A 12 21.137 3.688 7.919 1.00 3.42 H new ATOM 0 HD11 ILE A 12 16.709 3.734 6.271 1.00 14.04 H new ATOM 0 HD12 ILE A 12 17.332 2.186 5.653 1.00 14.04 H new ATOM 0 HD13 ILE A 12 17.245 2.474 7.407 1.00 14.04 H new ATOM 203 N GLY A 13 21.681 0.174 5.640 1.00 51.03 N ATOM 204 CA GLY A 13 22.650 -0.879 5.881 1.00 4.51 C ATOM 205 C GLY A 13 23.795 -0.852 4.887 1.00 13.23 C ATOM 206 O GLY A 13 24.924 -1.210 5.221 1.00 5.11 O ATOM 0 H GLY A 13 20.748 -0.152 5.389 1.00 51.03 H new ATOM 0 HA2 GLY A 13 23.047 -0.779 6.891 1.00 4.51 H new ATOM 0 HA3 GLY A 13 22.151 -1.847 5.829 1.00 4.51 H new ATOM 210 N TYR A 14 23.503 -0.428 3.663 1.00 73.33 N ATOM 211 CA TYR A 14 24.515 -0.360 2.616 1.00 62.43 C ATOM 212 C TYR A 14 25.691 0.509 3.051 1.00 62.43 C ATOM 213 O TYR A 14 26.846 0.089 2.983 1.00 20.23 O ATOM 214 CB TYR A 14 23.908 0.192 1.325 1.00 1.31 C ATOM 215 CG TYR A 14 24.739 -0.092 0.095 1.00 62.54 C ATOM 216 CD1 TYR A 14 25.799 0.733 -0.259 1.00 2.34 C ATOM 217 CD2 TYR A 14 24.465 -1.188 -0.715 1.00 32.35 C ATOM 218 CE1 TYR A 14 26.561 0.477 -1.382 1.00 55.24 C ATOM 219 CE2 TYR A 14 25.222 -1.453 -1.839 1.00 72.05 C ATOM 220 CZ TYR A 14 26.268 -0.617 -2.169 1.00 62.15 C ATOM 221 OH TYR A 14 27.025 -0.876 -3.289 1.00 61.50 O ATOM 0 H TYR A 14 22.573 -0.126 3.371 1.00 73.33 H new ATOM 0 HA TYR A 14 24.881 -1.370 2.434 1.00 62.43 H new ATOM 0 HB2 TYR A 14 22.915 -0.236 1.189 1.00 1.31 H new ATOM 0 HB3 TYR A 14 23.780 1.270 1.426 1.00 1.31 H new ATOM 0 HD1 TYR A 14 26.032 1.590 0.355 1.00 2.34 H new ATOM 0 HD2 TYR A 14 23.646 -1.844 -0.461 1.00 32.35 H new ATOM 0 HE1 TYR A 14 27.381 1.129 -1.642 1.00 55.24 H new ATOM 0 HE2 TYR A 14 24.996 -2.310 -2.456 1.00 72.05 H new ATOM 0 HH TYR A 14 26.689 -1.683 -3.732 1.00 61.50 H new ATOM 231 N ALA A 15 25.388 1.723 3.498 1.00 73.30 N ATOM 232 CA ALA A 15 26.418 2.651 3.947 1.00 12.00 C ATOM 233 C ALA A 15 27.074 2.162 5.234 1.00 45.15 C ATOM 234 O ALA A 15 28.258 2.404 5.469 1.00 4.51 O ATOM 235 CB ALA A 15 25.827 4.038 4.148 1.00 14.52 C ATOM 0 H ALA A 15 24.437 2.087 3.559 1.00 73.30 H new ATOM 0 HA ALA A 15 27.186 2.704 3.176 1.00 12.00 H new ATOM 0 HB1 ALA A 15 26.607 4.721 4.483 1.00 14.52 H new ATOM 0 HB2 ALA A 15 25.411 4.396 3.206 1.00 14.52 H new ATOM 0 HB3 ALA A 15 25.038 3.992 4.899 1.00 14.52 H new ATOM 241 N PHE A 16 26.298 1.473 6.064 1.00 44.14 N ATOM 242 CA PHE A 16 26.805 0.951 7.328 1.00 54.42 C ATOM 243 C PHE A 16 27.916 -0.067 7.090 1.00 52.01 C ATOM 244 O PHE A 16 28.938 -0.057 7.774 1.00 64.33 O ATOM 245 CB PHE A 16 25.671 0.308 8.129 1.00 12.20 C ATOM 246 CG PHE A 16 25.324 1.057 9.384 1.00 30.00 C ATOM 247 CD1 PHE A 16 26.251 1.191 10.405 1.00 30.11 C ATOM 248 CD2 PHE A 16 24.071 1.627 9.542 1.00 3.34 C ATOM 249 CE1 PHE A 16 25.934 1.879 11.561 1.00 30.32 C ATOM 250 CE2 PHE A 16 23.749 2.317 10.696 1.00 33.32 C ATOM 251 CZ PHE A 16 24.682 2.443 11.706 1.00 12.45 C ATOM 0 H PHE A 16 25.316 1.263 5.884 1.00 44.14 H new ATOM 0 HA PHE A 16 27.217 1.784 7.898 1.00 54.42 H new ATOM 0 HB2 PHE A 16 24.784 0.241 7.499 1.00 12.20 H new ATOM 0 HB3 PHE A 16 25.954 -0.712 8.390 1.00 12.20 H new ATOM 0 HD1 PHE A 16 27.232 0.753 10.296 1.00 30.11 H new ATOM 0 HD2 PHE A 16 23.338 1.531 8.755 1.00 3.34 H new ATOM 0 HE1 PHE A 16 26.665 1.975 12.350 1.00 30.32 H new ATOM 0 HE2 PHE A 16 22.769 2.757 10.807 1.00 33.32 H new ATOM 0 HZ PHE A 16 24.433 2.982 12.608 1.00 12.45 H new ATOM 261 N GLY A 17 27.706 -0.946 6.115 1.00 61.04 N ATOM 262 CA GLY A 17 28.697 -1.959 5.804 1.00 62.44 C ATOM 263 C GLY A 17 30.024 -1.362 5.380 1.00 4.22 C ATOM 264 O GLY A 17 31.081 -1.940 5.630 1.00 22.45 O ATOM 0 H GLY A 17 26.867 -0.975 5.535 1.00 61.04 H new ATOM 0 HA2 GLY A 17 28.850 -2.593 6.677 1.00 62.44 H new ATOM 0 HA3 GLY A 17 28.319 -2.600 5.007 1.00 62.44 H new ATOM 268 N ALA A 18 29.970 -0.201 4.735 1.00 20.04 N ATOM 269 CA ALA A 18 31.177 0.475 4.277 1.00 40.24 C ATOM 270 C ALA A 18 31.915 1.131 5.439 1.00 33.32 C ATOM 271 O ALA A 18 33.140 1.054 5.533 1.00 52.14 O ATOM 272 CB ALA A 18 30.831 1.511 3.217 1.00 3.11 C ATOM 0 H ALA A 18 29.103 0.291 4.518 1.00 20.04 H new ATOM 0 HA ALA A 18 31.838 -0.273 3.838 1.00 40.24 H new ATOM 0 HB1 ALA A 18 31.742 2.009 2.884 1.00 3.11 H new ATOM 0 HB2 ALA A 18 30.355 1.019 2.369 1.00 3.11 H new ATOM 0 HB3 ALA A 18 30.148 2.249 3.638 1.00 3.11 H new ATOM 278 N VAL A 19 31.161 1.776 6.324 1.00 50.12 N ATOM 279 CA VAL A 19 31.743 2.445 7.481 1.00 65.00 C ATOM 280 C VAL A 19 32.626 1.492 8.280 1.00 51.42 C ATOM 281 O VAL A 19 33.576 1.916 8.937 1.00 21.41 O ATOM 282 CB VAL A 19 30.653 3.016 8.407 1.00 21.31 C ATOM 283 CG1 VAL A 19 31.274 3.593 9.670 1.00 34.54 C ATOM 284 CG2 VAL A 19 29.833 4.069 7.678 1.00 74.44 C ATOM 0 H VAL A 19 30.146 1.849 6.261 1.00 50.12 H new ATOM 0 HA VAL A 19 32.351 3.266 7.100 1.00 65.00 H new ATOM 0 HB VAL A 19 29.985 2.205 8.697 1.00 21.31 H new ATOM 0 HG11 VAL A 19 30.489 3.992 10.312 1.00 34.54 H new ATOM 0 HG12 VAL A 19 31.814 2.809 10.201 1.00 34.54 H new ATOM 0 HG13 VAL A 19 31.965 4.392 9.403 1.00 34.54 H new ATOM 0 HG21 VAL A 19 29.068 4.462 8.347 1.00 74.44 H new ATOM 0 HG22 VAL A 19 30.486 4.881 7.357 1.00 74.44 H new ATOM 0 HG23 VAL A 19 29.357 3.620 6.806 1.00 74.44 H new ATOM 294 N GLU A 20 32.305 0.204 8.217 1.00 33.13 N ATOM 295 CA GLU A 20 33.069 -0.809 8.936 1.00 50.12 C ATOM 296 C GLU A 20 34.395 -1.089 8.235 1.00 41.14 C ATOM 297 O GLU A 20 35.444 -1.165 8.875 1.00 71.12 O ATOM 298 CB GLU A 20 32.259 -2.102 9.054 1.00 3.25 C ATOM 299 CG GLU A 20 30.772 -1.872 9.266 1.00 4.53 C ATOM 300 CD GLU A 20 30.138 -2.929 10.150 1.00 44.54 C ATOM 301 OE1 GLU A 20 29.684 -3.958 9.608 1.00 34.14 O ATOM 302 OE2 GLU A 20 30.097 -2.726 11.381 1.00 33.41 O ATOM 0 H GLU A 20 31.522 -0.163 7.676 1.00 33.13 H new ATOM 0 HA GLU A 20 33.279 -0.428 9.935 1.00 50.12 H new ATOM 0 HB2 GLU A 20 32.401 -2.694 8.150 1.00 3.25 H new ATOM 0 HB3 GLU A 20 32.649 -2.691 9.884 1.00 3.25 H new ATOM 0 HG2 GLU A 20 30.620 -0.890 9.714 1.00 4.53 H new ATOM 0 HG3 GLU A 20 30.268 -1.862 8.299 1.00 4.53 H new ATOM 309 N ARG A 21 34.339 -1.242 6.916 1.00 45.24 N ATOM 310 CA ARG A 21 35.535 -1.515 6.127 1.00 31.21 C ATOM 311 C ARG A 21 36.567 -0.406 6.303 1.00 45.45 C ATOM 312 O ARG A 21 37.770 -0.640 6.192 1.00 24.40 O ATOM 313 CB ARG A 21 35.174 -1.661 4.648 1.00 74.13 C ATOM 314 CG ARG A 21 35.068 -3.105 4.186 1.00 24.40 C ATOM 315 CD ARG A 21 33.696 -3.405 3.603 1.00 65.24 C ATOM 316 NE ARG A 21 33.759 -4.413 2.548 1.00 73.14 N ATOM 317 CZ ARG A 21 32.688 -4.889 1.921 1.00 1.44 C ATOM 318 NH1 ARG A 21 31.479 -4.450 2.242 1.00 12.34 N ATOM 319 NH2 ARG A 21 32.826 -5.805 0.972 1.00 52.14 N ATOM 0 H ARG A 21 33.479 -1.182 6.371 1.00 45.24 H new ATOM 0 HA ARG A 21 35.968 -2.450 6.482 1.00 31.21 H new ATOM 0 HB2 ARG A 21 34.224 -1.159 4.463 1.00 74.13 H new ATOM 0 HB3 ARG A 21 35.927 -1.151 4.047 1.00 74.13 H new ATOM 0 HG2 ARG A 21 35.834 -3.306 3.437 1.00 24.40 H new ATOM 0 HG3 ARG A 21 35.261 -3.772 5.026 1.00 24.40 H new ATOM 0 HD2 ARG A 21 33.033 -3.751 4.396 1.00 65.24 H new ATOM 0 HD3 ARG A 21 33.263 -2.488 3.203 1.00 65.24 H new ATOM 0 HE ARG A 21 34.675 -4.771 2.278 1.00 73.14 H new ATOM 0 HH11 ARG A 21 31.369 -3.746 2.971 1.00 12.34 H new ATOM 0 HH12 ARG A 21 30.659 -4.817 1.760 1.00 12.34 H new ATOM 0 HH21 ARG A 21 33.755 -6.145 0.723 1.00 52.14 H new ATOM 0 HH22 ARG A 21 32.003 -6.170 0.492 1.00 52.14 H new ATOM 333 N ALA A 22 36.088 0.804 6.576 1.00 64.41 N ATOM 334 CA ALA A 22 36.969 1.949 6.768 1.00 64.20 C ATOM 335 C ALA A 22 37.901 1.732 7.955 1.00 21.45 C ATOM 336 O ALA A 22 39.112 1.925 7.851 1.00 44.33 O ATOM 337 CB ALA A 22 36.152 3.217 6.961 1.00 14.24 C ATOM 0 H ALA A 22 35.095 1.016 6.669 1.00 64.41 H new ATOM 0 HA ALA A 22 37.582 2.058 5.874 1.00 64.20 H new ATOM 0 HB1 ALA A 22 36.823 4.064 7.103 1.00 14.24 H new ATOM 0 HB2 ALA A 22 35.533 3.388 6.080 1.00 14.24 H new ATOM 0 HB3 ALA A 22 35.514 3.109 7.838 1.00 14.24 H new ATOM 343 N VAL A 23 37.328 1.329 9.085 1.00 23.24 N ATOM 344 CA VAL A 23 38.108 1.085 10.293 1.00 31.11 C ATOM 345 C VAL A 23 38.780 -0.283 10.246 1.00 0.45 C ATOM 346 O VAL A 23 39.825 -0.495 10.863 1.00 10.53 O ATOM 347 CB VAL A 23 37.229 1.170 11.555 1.00 1.11 C ATOM 348 CG1 VAL A 23 38.088 1.393 12.790 1.00 24.23 C ATOM 349 CG2 VAL A 23 36.194 2.275 11.409 1.00 11.24 C ATOM 0 H VAL A 23 36.327 1.165 9.189 1.00 23.24 H new ATOM 0 HA VAL A 23 38.872 1.861 10.339 1.00 31.11 H new ATOM 0 HB VAL A 23 36.702 0.223 11.675 1.00 1.11 H new ATOM 0 HG11 VAL A 23 37.450 1.450 13.672 1.00 24.23 H new ATOM 0 HG12 VAL A 23 38.787 0.564 12.901 1.00 24.23 H new ATOM 0 HG13 VAL A 23 38.644 2.325 12.683 1.00 24.23 H new ATOM 0 HG21 VAL A 23 35.582 2.321 12.309 1.00 11.24 H new ATOM 0 HG22 VAL A 23 36.699 3.230 11.264 1.00 11.24 H new ATOM 0 HG23 VAL A 23 35.558 2.067 10.548 1.00 11.24 H new ATOM 359 N LEU A 24 38.175 -1.208 9.511 1.00 74.41 N ATOM 360 CA LEU A 24 38.715 -2.557 9.382 1.00 33.44 C ATOM 361 C LEU A 24 40.159 -2.522 8.893 1.00 52.54 C ATOM 362 O LEU A 24 41.034 -3.174 9.460 1.00 72.21 O ATOM 363 CB LEU A 24 37.858 -3.381 8.420 1.00 71.44 C ATOM 364 CG LEU A 24 37.586 -4.828 8.833 1.00 23.32 C ATOM 365 CD1 LEU A 24 36.283 -4.926 9.610 1.00 14.42 C ATOM 366 CD2 LEU A 24 37.550 -5.734 7.611 1.00 20.42 C ATOM 0 H LEU A 24 37.310 -1.049 8.995 1.00 74.41 H new ATOM 0 HA LEU A 24 38.696 -3.024 10.367 1.00 33.44 H new ATOM 0 HB2 LEU A 24 36.901 -2.875 8.293 1.00 71.44 H new ATOM 0 HB3 LEU A 24 38.346 -3.388 7.446 1.00 71.44 H new ATOM 0 HG LEU A 24 38.397 -5.159 9.482 1.00 23.32 H new ATOM 0 HD11 LEU A 24 36.107 -5.963 9.895 1.00 14.42 H new ATOM 0 HD12 LEU A 24 36.347 -4.309 10.506 1.00 14.42 H new ATOM 0 HD13 LEU A 24 35.460 -4.576 8.986 1.00 14.42 H new ATOM 0 HD21 LEU A 24 37.355 -6.760 7.924 1.00 20.42 H new ATOM 0 HD22 LEU A 24 36.760 -5.404 6.937 1.00 20.42 H new ATOM 0 HD23 LEU A 24 38.509 -5.688 7.095 1.00 20.42 H new ATOM 378 N GLY A 25 40.401 -1.752 7.836 1.00 40.13 N ATOM 379 CA GLY A 25 41.741 -1.643 7.289 1.00 72.33 C ATOM 380 C GLY A 25 42.628 -0.725 8.106 1.00 70.13 C ATOM 381 O GLY A 25 43.621 -1.163 8.685 1.00 72.51 O ATOM 0 H GLY A 25 39.693 -1.202 7.349 1.00 40.13 H new ATOM 0 HA2 GLY A 25 42.193 -2.634 7.243 1.00 72.33 H new ATOM 0 HA3 GLY A 25 41.683 -1.271 6.266 1.00 72.33 H new ATOM 385 N GLY A 26 42.270 0.555 8.151 1.00 22.24 N ATOM 386 CA GLY A 26 43.053 1.517 8.904 1.00 13.34 C ATOM 387 C GLY A 26 42.315 2.038 10.122 1.00 43.51 C ATOM 388 O GLY A 26 41.372 2.819 9.997 1.00 13.15 O ATOM 0 H GLY A 26 41.452 0.942 7.680 1.00 22.24 H new ATOM 0 HA2 GLY A 26 43.987 1.053 9.220 1.00 13.34 H new ATOM 0 HA3 GLY A 26 43.316 2.354 8.257 1.00 13.34 H new ATOM 392 N SER A 27 42.745 1.605 11.303 1.00 71.13 N ATOM 393 CA SER A 27 42.115 2.028 12.548 1.00 43.52 C ATOM 394 C SER A 27 42.025 3.550 12.621 1.00 60.31 C ATOM 395 O SER A 27 43.034 4.248 12.519 1.00 31.13 O ATOM 396 CB SER A 27 42.900 1.495 13.748 1.00 74.50 C ATOM 397 OG SER A 27 43.668 0.358 13.391 1.00 55.42 O ATOM 0 H SER A 27 43.527 0.961 11.424 1.00 71.13 H new ATOM 0 HA SER A 27 41.105 1.619 12.573 1.00 43.52 H new ATOM 0 HB2 SER A 27 43.557 2.275 14.132 1.00 74.50 H new ATOM 0 HB3 SER A 27 42.210 1.234 14.551 1.00 74.50 H new ATOM 0 HG SER A 27 44.162 0.037 14.175 1.00 55.42 H new ATOM 403 N ARG A 28 40.809 4.056 12.798 1.00 41.23 N ATOM 404 CA ARG A 28 40.586 5.494 12.883 1.00 15.32 C ATOM 405 C ARG A 28 40.944 6.019 14.271 1.00 61.34 C ATOM 406 O ARG A 28 40.074 6.185 15.126 1.00 45.40 O ATOM 407 CB ARG A 28 39.127 5.825 12.563 1.00 52.15 C ATOM 408 CG ARG A 28 38.776 5.669 11.092 1.00 72.40 C ATOM 409 CD ARG A 28 38.746 7.012 10.380 1.00 2.12 C ATOM 410 NE ARG A 28 40.078 7.436 9.956 1.00 12.31 N ATOM 411 CZ ARG A 28 40.297 8.450 9.126 1.00 75.45 C ATOM 412 NH1 ARG A 28 39.277 9.139 8.633 1.00 51.12 N ATOM 413 NH2 ARG A 28 41.537 8.775 8.787 1.00 44.24 N ATOM 0 H ARG A 28 39.964 3.492 12.885 1.00 41.23 H new ATOM 0 HA ARG A 28 41.231 5.980 12.151 1.00 15.32 H new ATOM 0 HB2 ARG A 28 38.478 5.178 13.153 1.00 52.15 H new ATOM 0 HB3 ARG A 28 38.920 6.850 12.871 1.00 52.15 H new ATOM 0 HG2 ARG A 28 39.505 5.017 10.610 1.00 72.40 H new ATOM 0 HG3 ARG A 28 37.804 5.185 10.998 1.00 72.40 H new ATOM 0 HD2 ARG A 28 38.092 6.947 9.510 1.00 2.12 H new ATOM 0 HD3 ARG A 28 38.320 7.765 11.043 1.00 2.12 H new ATOM 0 HE ARG A 28 40.884 6.926 10.317 1.00 12.31 H new ATOM 0 HH11 ARG A 28 38.322 8.891 8.891 1.00 51.12 H new ATOM 0 HH12 ARG A 28 39.448 9.917 7.996 1.00 51.12 H new ATOM 0 HH21 ARG A 28 42.324 8.246 9.164 1.00 44.24 H new ATOM 0 HH22 ARG A 28 41.704 9.554 8.150 1.00 44.24 H new ATOM 427 N ASP A 29 42.229 6.276 14.486 1.00 44.10 N ATOM 428 CA ASP A 29 42.703 6.782 15.769 1.00 3.00 C ATOM 429 C ASP A 29 44.214 6.989 15.747 1.00 45.22 C ATOM 430 O ASP A 29 44.943 6.252 15.082 1.00 74.11 O ATOM 431 CB ASP A 29 42.325 5.817 16.893 1.00 31.43 C ATOM 432 CG ASP A 29 41.450 6.468 17.946 1.00 54.12 C ATOM 433 OD1 ASP A 29 40.213 6.468 17.772 1.00 33.14 O ATOM 434 OD2 ASP A 29 42.001 6.977 18.943 1.00 4.43 O ATOM 0 H ASP A 29 42.961 6.142 13.789 1.00 44.10 H new ATOM 0 HA ASP A 29 42.225 7.745 15.951 1.00 3.00 H new ATOM 0 HB2 ASP A 29 41.802 4.959 16.471 1.00 31.43 H new ATOM 0 HB3 ASP A 29 43.233 5.438 17.363 1.00 31.43 H new ATOM 439 N TYR A 30 44.679 7.997 16.476 1.00 11.35 N ATOM 440 CA TYR A 30 46.103 8.304 16.538 1.00 60.03 C ATOM 441 C TYR A 30 46.370 9.466 17.489 1.00 15.51 C ATOM 442 O TYR A 30 45.951 10.596 17.239 1.00 33.14 O ATOM 443 CB TYR A 30 46.634 8.640 15.143 1.00 23.42 C ATOM 444 CG TYR A 30 47.947 7.964 14.817 1.00 41.33 C ATOM 445 CD1 TYR A 30 48.083 6.585 14.909 1.00 31.52 C ATOM 446 CD2 TYR A 30 49.052 8.706 14.417 1.00 71.33 C ATOM 447 CE1 TYR A 30 49.281 5.963 14.613 1.00 55.14 C ATOM 448 CE2 TYR A 30 50.253 8.093 14.117 1.00 70.33 C ATOM 449 CZ TYR A 30 50.362 6.721 14.216 1.00 4.44 C ATOM 450 OH TYR A 30 51.557 6.107 13.920 1.00 45.12 O ATOM 0 H TYR A 30 44.090 8.616 17.033 1.00 11.35 H new ATOM 0 HA TYR A 30 46.622 7.423 16.916 1.00 60.03 H new ATOM 0 HB2 TYR A 30 45.891 8.349 14.401 1.00 23.42 H new ATOM 0 HB3 TYR A 30 46.760 9.720 15.062 1.00 23.42 H new ATOM 0 HD1 TYR A 30 47.237 5.988 15.217 1.00 31.52 H new ATOM 0 HD2 TYR A 30 48.970 9.780 14.339 1.00 71.33 H new ATOM 0 HE1 TYR A 30 49.370 4.890 14.692 1.00 55.14 H new ATOM 0 HE2 TYR A 30 51.102 8.684 13.807 1.00 70.33 H new ATOM 0 HH TYR A 30 52.216 6.783 13.656 1.00 45.12 H new ATOM 460 N ASN A 31 47.071 9.180 18.581 1.00 35.23 N ATOM 461 CA ASN A 31 47.394 10.201 19.572 1.00 62.55 C ATOM 462 C ASN A 31 48.210 9.608 20.717 1.00 41.24 C ATOM 463 O ASN A 31 47.736 8.737 21.446 1.00 11.12 O ATOM 464 CB ASN A 31 46.114 10.835 20.118 1.00 74.12 C ATOM 465 CG ASN A 31 46.101 12.343 19.956 1.00 31.23 C ATOM 466 OD1 ASN A 31 46.017 13.057 21.073 1.00 52.33 O flip ATOM 467 ND2 ASN A 31 46.166 12.859 18.841 1.00 23.40 N flip ATOM 0 H ASN A 31 47.426 8.250 18.803 1.00 35.23 H new ATOM 0 HA ASN A 31 47.992 10.970 19.083 1.00 62.55 H new ATOM 0 HB2 ASN A 31 45.253 10.410 19.603 1.00 74.12 H new ATOM 0 HB3 ASN A 31 46.010 10.585 21.174 1.00 74.12 H new ATOM 0 HD21 ASN A 31 46.229 12.271 18.010 1.00 23.40 H new ATOM 0 HD22 ASN A 31 46.157 13.875 18.748 1.00 23.40 H new ATOM 474 N LYS A 32 49.440 10.087 20.869 1.00 41.21 N ATOM 475 CA LYS A 32 50.323 9.608 21.926 1.00 71.13 C ATOM 476 C LYS A 32 50.452 8.089 21.880 1.00 75.31 C ATOM 477 O LYS A 32 51.217 7.545 21.084 1.00 61.52 O ATOM 478 CB LYS A 32 49.797 10.045 23.295 1.00 62.21 C ATOM 479 CG LYS A 32 50.702 11.036 24.006 1.00 50.43 C ATOM 480 CD LYS A 32 49.954 11.797 25.088 1.00 24.22 C ATOM 481 CE LYS A 32 50.899 12.642 25.929 1.00 53.42 C ATOM 482 NZ LYS A 32 50.539 12.605 27.373 1.00 4.24 N ATOM 0 H LYS A 32 49.848 10.807 20.273 1.00 41.21 H new ATOM 0 HA LYS A 32 51.309 10.044 21.767 1.00 71.13 H new ATOM 0 HB2 LYS A 32 48.810 10.491 23.170 1.00 62.21 H new ATOM 0 HB3 LYS A 32 49.671 9.164 23.925 1.00 62.21 H new ATOM 0 HG2 LYS A 32 51.546 10.507 24.449 1.00 50.43 H new ATOM 0 HG3 LYS A 32 51.112 11.740 23.282 1.00 50.43 H new ATOM 0 HD2 LYS A 32 49.201 12.438 24.629 1.00 24.22 H new ATOM 0 HD3 LYS A 32 49.425 11.093 25.730 1.00 24.22 H new ATOM 0 HE2 LYS A 32 51.920 12.283 25.800 1.00 53.42 H new ATOM 0 HE3 LYS A 32 50.877 13.673 25.575 1.00 53.42 H new ATOM 0 HZ1 LYS A 32 51.206 13.193 27.912 1.00 4.24 H new ATOM 0 HZ2 LYS A 32 49.574 12.972 27.500 1.00 4.24 H new ATOM 0 HZ3 LYS A 32 50.585 11.625 27.717 1.00 4.24 H new TER 496 LYS A 32