USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 237 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 14 LYS NZ :NH3+ 165:sc= 1.17 (180deg=0.655) USER MOD Set 1.2: A 17 ASN : amide:sc= -6.54! C(o=-5.4!,f=-4.6!) USER MOD Set 2.1: A 6 CYS SG : rot 180:sc= 0.569 USER MOD Set 2.2: A 9 SER OG : rot -133:sc= 1.28 USER MOD Set 2.3: A 24 CYS SG : rot -37:sc= -7.9! USER MOD Set 3.1: A 1 MET CE :methyl 140:sc= -0.766 (180deg=-2.65) USER MOD Set 3.2: A 8 SER OG : rot 180:sc= -0.0263 USER MOD Single : A 1 MET N :NH3+ 163:sc= -0.0507 (180deg=-0.509) USER MOD Single : A 3 SER OG : rot -164:sc= 0.242 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -154:sc= -1.63! (180deg=-4.24!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.0558) USER MOD Single : A 23 THR OG1 : rot -165:sc= -1.36 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl -161:sc= -0.323 (180deg=-1.11) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -7.430 3.309 6.290 1.00 16.56 N ATOM 2 CA MET A 1 -6.482 2.476 5.493 1.00 15.23 C ATOM 3 C MET A 1 -5.098 2.499 6.159 1.00 15.45 C ATOM 4 O MET A 1 -4.261 3.332 5.852 1.00 17.69 O ATOM 5 CB MET A 1 -6.389 3.032 4.066 1.00 15.35 C ATOM 6 CG MET A 1 -7.401 2.314 3.170 1.00 14.66 C ATOM 7 SD MET A 1 -7.714 3.312 1.693 1.00 14.47 S ATOM 8 CE MET A 1 -8.080 1.944 0.566 1.00 16.93 C ATOM 0 H1 MET A 1 -8.265 3.533 5.712 1.00 16.56 H new ATOM 0 H2 MET A 1 -7.726 2.783 7.137 1.00 16.56 H new ATOM 0 H3 MET A 1 -6.960 4.191 6.577 1.00 16.56 H new ATOM 0 HA MET A 1 -6.841 1.448 5.452 1.00 15.23 H new ATOM 0 HB2 MET A 1 -6.586 4.104 4.069 1.00 15.35 H new ATOM 0 HB3 MET A 1 -5.380 2.895 3.676 1.00 15.35 H new ATOM 0 HG2 MET A 1 -7.019 1.334 2.885 1.00 14.66 H new ATOM 0 HG3 MET A 1 -8.331 2.148 3.714 1.00 14.66 H new ATOM 0 HE1 MET A 1 -8.910 2.220 -0.084 1.00 16.93 H new ATOM 0 HE2 MET A 1 -7.201 1.727 -0.040 1.00 16.93 H new ATOM 0 HE3 MET A 1 -8.350 1.060 1.143 1.00 16.93 H new ATOM 20 N ILE A 2 -4.859 1.588 7.076 1.00 13.43 N ATOM 21 CA ILE A 2 -3.543 1.538 7.779 1.00 14.14 C ATOM 22 C ILE A 2 -3.079 0.084 7.882 1.00 13.77 C ATOM 23 O ILE A 2 -3.278 -0.581 8.886 1.00 15.59 O ATOM 24 CB ILE A 2 -3.683 2.153 9.181 1.00 12.89 C ATOM 25 CG1 ILE A 2 -4.125 3.618 9.064 1.00 13.78 C ATOM 26 CG2 ILE A 2 -2.338 2.091 9.906 1.00 14.04 C ATOM 27 CD1 ILE A 2 -5.627 3.726 9.338 1.00 11.81 C ATOM 0 H ILE A 2 -5.527 0.874 7.366 1.00 13.43 H new ATOM 0 HA ILE A 2 -2.804 2.109 7.217 1.00 14.14 H new ATOM 0 HB ILE A 2 -4.429 1.591 9.743 1.00 12.89 H new ATOM 0 HG12 ILE A 2 -3.571 4.233 9.773 1.00 13.78 H new ATOM 0 HG13 ILE A 2 -3.899 3.998 8.068 1.00 13.78 H new ATOM 0 HG21 ILE A 2 -2.440 2.528 10.900 1.00 14.04 H new ATOM 0 HG22 ILE A 2 -2.021 1.052 9.997 1.00 14.04 H new ATOM 0 HG23 ILE A 2 -1.593 2.649 9.339 1.00 14.04 H new ATOM 0 HD11 ILE A 2 -5.938 4.767 9.254 1.00 11.81 H new ATOM 0 HD12 ILE A 2 -6.174 3.124 8.612 1.00 11.81 H new ATOM 0 HD13 ILE A 2 -5.840 3.363 10.343 1.00 11.81 H new ATOM 39 N SER A 3 -2.447 -0.402 6.846 1.00 11.79 N ATOM 40 CA SER A 3 -1.938 -1.801 6.859 1.00 11.97 C ATOM 41 C SER A 3 -0.439 -1.770 6.573 1.00 10.48 C ATOM 42 O SER A 3 0.023 -1.013 5.743 1.00 9.74 O ATOM 43 CB SER A 3 -2.651 -2.630 5.789 1.00 12.18 C ATOM 44 OG SER A 3 -2.549 -4.010 6.118 1.00 13.71 O ATOM 0 H SER A 3 -2.261 0.115 5.987 1.00 11.79 H new ATOM 0 HA SER A 3 -2.127 -2.255 7.832 1.00 11.97 H new ATOM 0 HB2 SER A 3 -3.699 -2.336 5.723 1.00 12.18 H new ATOM 0 HB3 SER A 3 -2.206 -2.444 4.812 1.00 12.18 H new ATOM 0 HG SER A 3 -2.770 -4.551 5.331 1.00 13.71 H new ATOM 50 N SER A 4 0.319 -2.571 7.272 1.00 10.27 N ATOM 51 CA SER A 4 1.801 -2.593 7.063 1.00 9.10 C ATOM 52 C SER A 4 2.210 -3.795 6.185 1.00 8.01 C ATOM 53 O SER A 4 3.293 -4.338 6.323 1.00 8.79 O ATOM 54 CB SER A 4 2.506 -2.668 8.425 1.00 10.35 C ATOM 55 OG SER A 4 2.060 -3.821 9.131 1.00 9.61 O ATOM 0 H SER A 4 -0.024 -3.216 7.984 1.00 10.27 H new ATOM 0 HA SER A 4 2.100 -1.680 6.549 1.00 9.10 H new ATOM 0 HB2 SER A 4 3.586 -2.710 8.285 1.00 10.35 H new ATOM 0 HB3 SER A 4 2.295 -1.770 9.005 1.00 10.35 H new ATOM 0 HG SER A 4 2.512 -3.868 9.999 1.00 9.61 H new ATOM 61 N VAL A 5 1.353 -4.193 5.274 1.00 6.59 N ATOM 62 CA VAL A 5 1.663 -5.344 4.357 1.00 6.22 C ATOM 63 C VAL A 5 0.823 -5.224 3.071 1.00 4.58 C ATOM 64 O VAL A 5 1.285 -5.521 1.984 1.00 5.38 O ATOM 65 CB VAL A 5 1.342 -6.679 5.049 1.00 8.20 C ATOM 66 CG1 VAL A 5 2.566 -7.159 5.831 1.00 9.30 C ATOM 67 CG2 VAL A 5 0.159 -6.507 6.010 1.00 10.40 C ATOM 0 H VAL A 5 0.439 -3.765 5.123 1.00 6.59 H new ATOM 0 HA VAL A 5 2.724 -5.316 4.108 1.00 6.22 H new ATOM 0 HB VAL A 5 1.080 -7.415 4.289 1.00 8.20 H new ATOM 0 HG11 VAL A 5 2.337 -8.105 6.321 1.00 9.30 H new ATOM 0 HG12 VAL A 5 3.403 -7.298 5.147 1.00 9.30 H new ATOM 0 HG13 VAL A 5 2.831 -6.416 6.583 1.00 9.30 H new ATOM 0 HG21 VAL A 5 -0.058 -7.459 6.494 1.00 10.40 H new ATOM 0 HG22 VAL A 5 0.410 -5.764 6.767 1.00 10.40 H new ATOM 0 HG23 VAL A 5 -0.717 -6.175 5.453 1.00 10.40 H new ATOM 77 N CYS A 6 -0.407 -4.786 3.206 1.00 2.73 N ATOM 78 CA CYS A 6 -1.326 -4.623 2.046 1.00 2.27 C ATOM 79 C CYS A 6 -2.551 -3.808 2.492 1.00 1.54 C ATOM 80 O CYS A 6 -3.346 -4.257 3.299 1.00 2.69 O ATOM 81 CB CYS A 6 -1.773 -5.999 1.570 1.00 2.08 C ATOM 82 SG CYS A 6 -2.701 -5.843 0.025 1.00 4.08 S ATOM 0 H CYS A 6 -0.819 -4.528 4.103 1.00 2.73 H new ATOM 0 HA CYS A 6 -0.818 -4.104 1.233 1.00 2.27 H new ATOM 0 HB2 CYS A 6 -0.905 -6.641 1.420 1.00 2.08 H new ATOM 0 HB3 CYS A 6 -2.393 -6.473 2.331 1.00 2.08 H new ATOM 0 HG CYS A 6 -3.077 -7.021 -0.376 1.00 4.08 H new ATOM 88 N VAL A 7 -2.701 -2.614 1.970 1.00 0.43 N ATOM 89 CA VAL A 7 -3.866 -1.752 2.352 1.00 1.43 C ATOM 90 C VAL A 7 -4.512 -1.171 1.085 1.00 0.72 C ATOM 91 O VAL A 7 -5.572 -1.606 0.673 1.00 1.14 O ATOM 92 CB VAL A 7 -3.413 -0.620 3.306 1.00 2.73 C ATOM 93 CG1 VAL A 7 -2.057 -0.047 2.878 1.00 3.25 C ATOM 94 CG2 VAL A 7 -4.450 0.504 3.307 1.00 4.00 C ATOM 0 H VAL A 7 -2.063 -2.197 1.292 1.00 0.43 H new ATOM 0 HA VAL A 7 -4.603 -2.358 2.878 1.00 1.43 H new ATOM 0 HB VAL A 7 -3.317 -1.042 4.306 1.00 2.73 H new ATOM 0 HG11 VAL A 7 -1.764 0.746 3.566 1.00 3.25 H new ATOM 0 HG12 VAL A 7 -1.307 -0.837 2.894 1.00 3.25 H new ATOM 0 HG13 VAL A 7 -2.135 0.358 1.869 1.00 3.25 H new ATOM 0 HG21 VAL A 7 -4.126 1.298 3.980 1.00 4.00 H new ATOM 0 HG22 VAL A 7 -4.554 0.904 2.298 1.00 4.00 H new ATOM 0 HG23 VAL A 7 -5.410 0.113 3.643 1.00 4.00 H new ATOM 104 N SER A 8 -3.877 -0.207 0.457 1.00 0.81 N ATOM 105 CA SER A 8 -4.442 0.387 -0.789 1.00 1.64 C ATOM 106 C SER A 8 -3.778 -0.283 -1.999 1.00 0.62 C ATOM 107 O SER A 8 -3.663 0.306 -3.061 1.00 0.17 O ATOM 108 CB SER A 8 -4.166 1.894 -0.814 1.00 3.05 C ATOM 109 OG SER A 8 -4.833 2.516 0.277 1.00 1.95 O ATOM 0 H SER A 8 -2.988 0.192 0.759 1.00 0.81 H new ATOM 0 HA SER A 8 -5.519 0.226 -0.822 1.00 1.64 H new ATOM 0 HB2 SER A 8 -3.094 2.079 -0.752 1.00 3.05 H new ATOM 0 HB3 SER A 8 -4.509 2.322 -1.756 1.00 3.05 H new ATOM 0 HG SER A 8 -4.656 3.480 0.262 1.00 1.95 H new ATOM 115 N SER A 9 -3.346 -1.520 -1.843 1.00 0.50 N ATOM 116 CA SER A 9 -2.690 -2.246 -2.973 1.00 0.94 C ATOM 117 C SER A 9 -3.663 -2.295 -4.156 1.00 1.58 C ATOM 118 O SER A 9 -3.289 -2.052 -5.289 1.00 2.80 O ATOM 119 CB SER A 9 -2.316 -3.665 -2.519 1.00 1.30 C ATOM 120 OG SER A 9 -3.448 -4.525 -2.610 1.00 2.76 O ATOM 0 H SER A 9 -3.423 -2.053 -0.977 1.00 0.50 H new ATOM 0 HA SER A 9 -1.780 -1.731 -3.280 1.00 0.94 H new ATOM 0 HB2 SER A 9 -1.506 -4.051 -3.138 1.00 1.30 H new ATOM 0 HB3 SER A 9 -1.949 -3.642 -1.493 1.00 1.30 H new ATOM 0 HG SER A 9 -3.527 -5.051 -1.787 1.00 2.76 H new ATOM 126 N TYR A 10 -4.914 -2.575 -3.885 1.00 0.98 N ATOM 127 CA TYR A 10 -5.937 -2.605 -4.967 1.00 1.63 C ATOM 128 C TYR A 10 -7.336 -2.347 -4.384 1.00 0.93 C ATOM 129 O TYR A 10 -8.342 -2.715 -4.968 1.00 2.97 O ATOM 130 CB TYR A 10 -5.921 -3.952 -5.682 1.00 3.39 C ATOM 131 CG TYR A 10 -6.817 -3.853 -6.898 1.00 4.77 C ATOM 132 CD1 TYR A 10 -6.581 -2.860 -7.858 1.00 5.36 C ATOM 133 CD2 TYR A 10 -7.905 -4.721 -7.044 1.00 5.72 C ATOM 134 CE1 TYR A 10 -7.426 -2.740 -8.966 1.00 6.76 C ATOM 135 CE2 TYR A 10 -8.754 -4.598 -8.150 1.00 6.98 C ATOM 136 CZ TYR A 10 -8.515 -3.608 -9.111 1.00 7.47 C ATOM 137 OH TYR A 10 -9.352 -3.487 -10.202 1.00 8.82 O ATOM 0 H TYR A 10 -5.269 -2.785 -2.952 1.00 0.98 H new ATOM 0 HA TYR A 10 -5.697 -1.821 -5.685 1.00 1.63 H new ATOM 0 HB2 TYR A 10 -4.905 -4.213 -5.979 1.00 3.39 H new ATOM 0 HB3 TYR A 10 -6.271 -4.740 -5.015 1.00 3.39 H new ATOM 0 HD1 TYR A 10 -5.745 -2.186 -7.742 1.00 5.36 H new ATOM 0 HD2 TYR A 10 -8.089 -5.485 -6.304 1.00 5.72 H new ATOM 0 HE1 TYR A 10 -7.239 -1.979 -9.709 1.00 6.76 H new ATOM 0 HE2 TYR A 10 -9.594 -5.267 -8.262 1.00 6.98 H new ATOM 0 HH TYR A 10 -10.056 -4.167 -10.151 1.00 8.82 H new ATOM 147 N ARG A 11 -7.416 -1.694 -3.254 1.00 1.11 N ATOM 148 CA ARG A 11 -8.738 -1.386 -2.652 1.00 0.46 C ATOM 149 C ARG A 11 -9.300 -0.129 -3.344 1.00 2.02 C ATOM 150 O ARG A 11 -9.714 0.822 -2.702 1.00 1.87 O ATOM 151 CB ARG A 11 -8.539 -1.142 -1.151 1.00 3.33 C ATOM 152 CG ARG A 11 -9.890 -1.004 -0.454 1.00 4.51 C ATOM 153 CD ARG A 11 -10.452 -2.392 -0.130 1.00 6.54 C ATOM 154 NE ARG A 11 -11.198 -2.919 -1.310 1.00 7.25 N ATOM 155 CZ ARG A 11 -12.400 -2.478 -1.578 1.00 8.08 C ATOM 156 NH1 ARG A 11 -13.425 -2.921 -0.896 1.00 8.24 N ATOM 157 NH2 ARG A 11 -12.576 -1.596 -2.527 1.00 9.21 N ATOM 0 H ARG A 11 -6.613 -1.360 -2.721 1.00 1.11 H new ATOM 0 HA ARG A 11 -9.441 -2.209 -2.785 1.00 0.46 H new ATOM 0 HB2 ARG A 11 -7.978 -1.968 -0.712 1.00 3.33 H new ATOM 0 HB3 ARG A 11 -7.949 -0.239 -0.997 1.00 3.33 H new ATOM 0 HG2 ARG A 11 -9.779 -0.424 0.462 1.00 4.51 H new ATOM 0 HG3 ARG A 11 -10.585 -0.460 -1.093 1.00 4.51 H new ATOM 0 HD2 ARG A 11 -9.641 -3.071 0.133 1.00 6.54 H new ATOM 0 HD3 ARG A 11 -11.113 -2.335 0.735 1.00 6.54 H new ATOM 0 HE ARG A 11 -10.770 -3.625 -1.909 1.00 7.25 H new ATOM 0 HH11 ARG A 11 -13.286 -3.609 -0.156 1.00 8.24 H new ATOM 0 HH12 ARG A 11 -14.363 -2.578 -1.104 1.00 8.24 H new ATOM 0 HH21 ARG A 11 -11.776 -1.252 -3.058 1.00 9.21 H new ATOM 0 HH22 ARG A 11 -13.513 -1.252 -2.736 1.00 9.21 H new ATOM 171 N GLY A 12 -9.293 -0.123 -4.664 1.00 4.37 N ATOM 172 CA GLY A 12 -9.790 1.052 -5.440 1.00 6.88 C ATOM 173 C GLY A 12 -9.066 2.323 -4.975 1.00 7.71 C ATOM 174 O GLY A 12 -9.626 3.404 -4.981 1.00 7.61 O ATOM 0 H GLY A 12 -8.958 -0.897 -5.237 1.00 4.37 H new ATOM 0 HA2 GLY A 12 -9.621 0.894 -6.505 1.00 6.88 H new ATOM 0 HA3 GLY A 12 -10.865 1.163 -5.301 1.00 6.88 H new ATOM 178 N ARG A 13 -7.827 2.185 -4.564 1.00 8.52 N ATOM 179 CA ARG A 13 -7.037 3.360 -4.080 1.00 9.34 C ATOM 180 C ARG A 13 -5.556 3.180 -4.438 1.00 11.09 C ATOM 181 O ARG A 13 -5.113 2.092 -4.762 1.00 11.79 O ATOM 182 CB ARG A 13 -7.178 3.465 -2.560 1.00 9.27 C ATOM 183 CG ARG A 13 -8.348 4.389 -2.222 1.00 9.50 C ATOM 184 CD ARG A 13 -7.886 5.474 -1.243 1.00 10.36 C ATOM 185 NE ARG A 13 -6.721 6.209 -1.819 1.00 12.02 N ATOM 186 CZ ARG A 13 -6.913 7.298 -2.516 1.00 13.10 C ATOM 187 NH1 ARG A 13 -7.092 7.222 -3.810 1.00 14.39 N ATOM 188 NH2 ARG A 13 -6.923 8.462 -1.920 1.00 13.16 N ATOM 0 H ARG A 13 -7.325 1.297 -4.544 1.00 8.52 H new ATOM 0 HA ARG A 13 -7.412 4.267 -4.555 1.00 9.34 H new ATOM 0 HB2 ARG A 13 -7.344 2.477 -2.130 1.00 9.27 H new ATOM 0 HB3 ARG A 13 -6.257 3.852 -2.124 1.00 9.27 H new ATOM 0 HG2 ARG A 13 -8.735 4.848 -3.132 1.00 9.50 H new ATOM 0 HG3 ARG A 13 -9.163 3.813 -1.783 1.00 9.50 H new ATOM 0 HD2 ARG A 13 -8.703 6.168 -1.042 1.00 10.36 H new ATOM 0 HD3 ARG A 13 -7.609 5.023 -0.290 1.00 10.36 H new ATOM 0 HE ARG A 13 -5.774 5.861 -1.668 1.00 12.02 H new ATOM 0 HH11 ARG A 13 -7.082 6.314 -4.274 1.00 14.39 H new ATOM 0 HH12 ARG A 13 -7.242 8.071 -4.355 1.00 14.39 H new ATOM 0 HH21 ARG A 13 -6.781 8.520 -0.912 1.00 13.16 H new ATOM 0 HH22 ARG A 13 -7.073 9.312 -2.464 1.00 13.16 H new ATOM 202 N LYS A 14 -4.788 4.244 -4.373 1.00 11.92 N ATOM 203 CA LYS A 14 -3.334 4.152 -4.700 1.00 13.67 C ATOM 204 C LYS A 14 -2.513 4.962 -3.681 1.00 13.45 C ATOM 205 O LYS A 14 -1.504 5.560 -4.017 1.00 15.42 O ATOM 206 CB LYS A 14 -3.097 4.694 -6.117 1.00 14.71 C ATOM 207 CG LYS A 14 -3.558 3.661 -7.150 1.00 16.03 C ATOM 208 CD LYS A 14 -2.567 2.494 -7.192 1.00 16.26 C ATOM 209 CE LYS A 14 -3.229 1.279 -7.849 1.00 16.00 C ATOM 210 NZ LYS A 14 -3.881 0.436 -6.805 1.00 13.20 N ATOM 0 H LYS A 14 -5.111 5.174 -4.106 1.00 11.92 H new ATOM 0 HA LYS A 14 -3.017 3.110 -4.654 1.00 13.67 H new ATOM 0 HB2 LYS A 14 -3.641 5.628 -6.255 1.00 14.71 H new ATOM 0 HB3 LYS A 14 -2.040 4.917 -6.259 1.00 14.71 H new ATOM 0 HG2 LYS A 14 -4.553 3.297 -6.895 1.00 16.03 H new ATOM 0 HG3 LYS A 14 -3.631 4.124 -8.134 1.00 16.03 H new ATOM 0 HD2 LYS A 14 -1.676 2.781 -7.750 1.00 16.26 H new ATOM 0 HD3 LYS A 14 -2.243 2.242 -6.182 1.00 16.26 H new ATOM 0 HE2 LYS A 14 -3.968 1.606 -8.580 1.00 16.00 H new ATOM 0 HE3 LYS A 14 -2.484 0.695 -8.389 1.00 16.00 H new ATOM 0 HZ1 LYS A 14 -4.534 -0.234 -7.258 1.00 13.20 H new ATOM 0 HZ2 LYS A 14 -3.154 -0.090 -6.280 1.00 13.20 H new ATOM 0 HZ3 LYS A 14 -4.410 1.044 -6.148 1.00 13.20 H new ATOM 224 N SER A 15 -2.929 4.971 -2.433 1.00 11.05 N ATOM 225 CA SER A 15 -2.171 5.723 -1.384 1.00 10.62 C ATOM 226 C SER A 15 -1.167 4.768 -0.731 1.00 8.99 C ATOM 227 O SER A 15 0.025 4.854 -0.968 1.00 9.61 O ATOM 228 CB SER A 15 -3.143 6.263 -0.330 1.00 9.94 C ATOM 229 OG SER A 15 -3.842 7.381 -0.863 1.00 9.34 O ATOM 0 H SER A 15 -3.763 4.488 -2.098 1.00 11.05 H new ATOM 0 HA SER A 15 -1.643 6.564 -1.834 1.00 10.62 H new ATOM 0 HB2 SER A 15 -3.848 5.485 -0.037 1.00 9.94 H new ATOM 0 HB3 SER A 15 -2.598 6.555 0.568 1.00 9.94 H new ATOM 0 HG SER A 15 -4.466 7.727 -0.191 1.00 9.34 H new ATOM 235 N GLY A 16 -1.647 3.841 0.066 1.00 7.36 N ATOM 236 CA GLY A 16 -0.743 2.849 0.717 1.00 6.69 C ATOM 237 C GLY A 16 -0.542 1.692 -0.256 1.00 8.51 C ATOM 238 O GLY A 16 -1.211 0.682 -0.165 1.00 8.11 O ATOM 0 H GLY A 16 -2.636 3.732 0.292 1.00 7.36 H new ATOM 0 HA2 GLY A 16 0.213 3.309 0.966 1.00 6.69 H new ATOM 0 HA3 GLY A 16 -1.177 2.492 1.651 1.00 6.69 H new ATOM 242 N ASN A 17 0.351 1.851 -1.208 1.00 10.79 N ATOM 243 CA ASN A 17 0.582 0.776 -2.216 1.00 12.84 C ATOM 244 C ASN A 17 1.702 1.179 -3.196 1.00 15.35 C ATOM 245 O ASN A 17 1.436 1.678 -4.278 1.00 16.56 O ATOM 246 CB ASN A 17 -0.735 0.542 -2.985 1.00 12.58 C ATOM 247 CG ASN A 17 -0.504 -0.212 -4.299 1.00 14.66 C ATOM 248 OD1 ASN A 17 -1.210 0.010 -5.262 1.00 15.07 O ATOM 249 ND2 ASN A 17 0.446 -1.092 -4.390 1.00 16.19 N ATOM 0 H ASN A 17 0.929 2.683 -1.326 1.00 10.79 H new ATOM 0 HA ASN A 17 0.893 -0.139 -1.711 1.00 12.84 H new ATOM 0 HB2 ASN A 17 -1.425 -0.023 -2.359 1.00 12.58 H new ATOM 0 HB3 ASN A 17 -1.208 1.501 -3.195 1.00 12.58 H new ATOM 0 HD21 ASN A 17 0.596 -1.592 -5.266 1.00 16.19 H new ATOM 0 HD22 ASN A 17 1.043 -1.283 -3.585 1.00 16.19 H new ATOM 256 N LYS A 18 2.953 0.930 -2.855 1.00 16.39 N ATOM 257 CA LYS A 18 4.055 1.258 -3.832 1.00 18.95 C ATOM 258 C LYS A 18 4.053 0.133 -4.902 1.00 19.51 C ATOM 259 O LYS A 18 3.058 -0.568 -5.008 1.00 20.07 O ATOM 260 CB LYS A 18 5.404 1.393 -3.086 1.00 20.14 C ATOM 261 CG LYS A 18 5.632 0.257 -2.073 1.00 20.40 C ATOM 262 CD LYS A 18 5.761 -1.095 -2.782 1.00 22.57 C ATOM 263 CE LYS A 18 4.436 -1.837 -2.650 1.00 21.37 C ATOM 264 NZ LYS A 18 4.621 -3.310 -2.772 1.00 22.83 N ATOM 0 H LYS A 18 3.254 0.525 -1.968 1.00 16.39 H new ATOM 0 HA LYS A 18 3.898 2.217 -4.326 1.00 18.95 H new ATOM 0 HB2 LYS A 18 6.218 1.398 -3.811 1.00 20.14 H new ATOM 0 HB3 LYS A 18 5.434 2.351 -2.566 1.00 20.14 H new ATOM 0 HG2 LYS A 18 6.535 0.456 -1.495 1.00 20.40 H new ATOM 0 HG3 LYS A 18 4.803 0.223 -1.367 1.00 20.40 H new ATOM 0 HD2 LYS A 18 6.011 -0.950 -3.833 1.00 22.57 H new ATOM 0 HD3 LYS A 18 6.568 -1.679 -2.340 1.00 22.57 H new ATOM 0 HE2 LYS A 18 3.982 -1.605 -1.687 1.00 21.37 H new ATOM 0 HE3 LYS A 18 3.746 -1.491 -3.419 1.00 21.37 H new ATOM 0 HZ1 LYS A 18 3.740 -3.743 -3.115 1.00 22.83 H new ATOM 0 HZ2 LYS A 18 5.389 -3.509 -3.444 1.00 22.83 H new ATOM 0 HZ3 LYS A 18 4.863 -3.708 -1.842 1.00 22.83 H new ATOM 278 N PRO A 19 5.119 -0.042 -5.669 1.00 19.41 N ATOM 279 CA PRO A 19 5.019 -1.163 -6.646 1.00 19.96 C ATOM 280 C PRO A 19 4.870 -2.480 -5.884 1.00 19.83 C ATOM 281 O PRO A 19 5.563 -2.681 -4.919 1.00 18.59 O ATOM 282 CB PRO A 19 6.326 -1.151 -7.429 1.00 20.27 C ATOM 283 CG PRO A 19 7.337 -0.397 -6.556 1.00 19.88 C ATOM 284 CD PRO A 19 6.524 0.443 -5.563 1.00 19.35 C ATOM 0 HA PRO A 19 4.161 -1.058 -7.310 1.00 19.96 H new ATOM 0 HB2 PRO A 19 6.668 -2.166 -7.633 1.00 20.27 H new ATOM 0 HB3 PRO A 19 6.199 -0.658 -8.393 1.00 20.27 H new ATOM 0 HG2 PRO A 19 7.989 -1.094 -6.030 1.00 19.88 H new ATOM 0 HG3 PRO A 19 7.977 0.239 -7.167 1.00 19.88 H new ATOM 0 HD2 PRO A 19 6.903 0.322 -4.548 1.00 19.35 H new ATOM 0 HD3 PRO A 19 6.590 1.504 -5.804 1.00 19.35 H new ATOM 292 N PRO A 20 3.973 -3.332 -6.353 1.00 21.18 N ATOM 293 CA PRO A 20 3.724 -4.658 -5.687 1.00 20.98 C ATOM 294 C PRO A 20 5.019 -5.370 -5.216 1.00 18.28 C ATOM 295 O PRO A 20 4.964 -6.341 -4.484 1.00 16.59 O ATOM 296 CB PRO A 20 3.040 -5.492 -6.769 1.00 23.41 C ATOM 297 CG PRO A 20 3.428 -4.865 -8.122 1.00 24.39 C ATOM 298 CD PRO A 20 3.892 -3.429 -7.832 1.00 23.26 C ATOM 0 HA PRO A 20 3.133 -4.526 -4.781 1.00 20.98 H new ATOM 0 HB2 PRO A 20 3.362 -6.532 -6.718 1.00 23.41 H new ATOM 0 HB3 PRO A 20 1.958 -5.487 -6.636 1.00 23.41 H new ATOM 0 HG2 PRO A 20 4.222 -5.438 -8.600 1.00 24.39 H new ATOM 0 HG3 PRO A 20 2.579 -4.866 -8.806 1.00 24.39 H new ATOM 0 HD2 PRO A 20 4.859 -3.228 -8.292 1.00 23.26 H new ATOM 0 HD3 PRO A 20 3.189 -2.700 -8.236 1.00 23.26 H new ATOM 306 N SER A 21 6.161 -4.896 -5.638 1.00 18.11 N ATOM 307 CA SER A 21 7.466 -5.509 -5.253 1.00 15.85 C ATOM 308 C SER A 21 7.661 -5.507 -3.719 1.00 16.18 C ATOM 309 O SER A 21 7.653 -6.549 -3.089 1.00 16.50 O ATOM 310 CB SER A 21 8.601 -4.713 -5.905 1.00 15.63 C ATOM 311 OG SER A 21 8.761 -5.138 -7.252 1.00 13.91 O ATOM 0 H SER A 21 6.245 -4.086 -6.252 1.00 18.11 H new ATOM 0 HA SER A 21 7.474 -6.544 -5.596 1.00 15.85 H new ATOM 0 HB2 SER A 21 8.378 -3.647 -5.872 1.00 15.63 H new ATOM 0 HB3 SER A 21 9.529 -4.862 -5.352 1.00 15.63 H new ATOM 0 HG SER A 21 9.486 -4.629 -7.672 1.00 13.91 H new ATOM 317 N LYS A 22 7.856 -4.345 -3.126 1.00 16.29 N ATOM 318 CA LYS A 22 8.080 -4.252 -1.637 1.00 17.01 C ATOM 319 C LYS A 22 6.737 -4.293 -0.885 1.00 15.58 C ATOM 320 O LYS A 22 5.851 -5.055 -1.230 1.00 16.06 O ATOM 321 CB LYS A 22 8.828 -2.938 -1.339 1.00 18.60 C ATOM 322 CG LYS A 22 10.248 -3.013 -1.908 1.00 20.16 C ATOM 323 CD LYS A 22 11.205 -3.545 -0.836 1.00 21.85 C ATOM 324 CE LYS A 22 11.479 -2.452 0.202 1.00 22.17 C ATOM 325 NZ LYS A 22 10.980 -2.892 1.537 1.00 23.00 N ATOM 0 H LYS A 22 7.870 -3.449 -3.614 1.00 16.29 H new ATOM 0 HA LYS A 22 8.674 -5.101 -1.298 1.00 17.01 H new ATOM 0 HB2 LYS A 22 8.293 -2.096 -1.779 1.00 18.60 H new ATOM 0 HB3 LYS A 22 8.865 -2.765 -0.263 1.00 18.60 H new ATOM 0 HG2 LYS A 22 10.266 -3.665 -2.782 1.00 20.16 H new ATOM 0 HG3 LYS A 22 10.570 -2.026 -2.240 1.00 20.16 H new ATOM 0 HD2 LYS A 22 10.772 -4.420 -0.351 1.00 21.85 H new ATOM 0 HD3 LYS A 22 12.140 -3.865 -1.296 1.00 21.85 H new ATOM 0 HE2 LYS A 22 12.548 -2.244 0.253 1.00 22.17 H new ATOM 0 HE3 LYS A 22 10.988 -1.525 -0.093 1.00 22.17 H new ATOM 0 HZ1 LYS A 22 10.866 -2.064 2.155 1.00 23.00 H new ATOM 0 HZ2 LYS A 22 10.063 -3.369 1.425 1.00 23.00 H new ATOM 0 HZ3 LYS A 22 11.663 -3.551 1.963 1.00 23.00 H new ATOM 339 N THR A 23 6.587 -3.491 0.145 1.00 14.20 N ATOM 340 CA THR A 23 5.320 -3.471 0.934 1.00 12.95 C ATOM 341 C THR A 23 4.355 -2.491 0.279 1.00 11.55 C ATOM 342 O THR A 23 4.696 -1.337 0.089 1.00 10.67 O ATOM 343 CB THR A 23 5.604 -2.999 2.363 1.00 14.62 C ATOM 344 OG1 THR A 23 6.962 -2.584 2.487 1.00 13.95 O ATOM 345 CG2 THR A 23 5.335 -4.154 3.332 1.00 15.97 C ATOM 0 H THR A 23 7.302 -2.842 0.474 1.00 14.20 H new ATOM 0 HA THR A 23 4.892 -4.473 0.961 1.00 12.95 H new ATOM 0 HB THR A 23 4.956 -2.154 2.597 1.00 14.62 H new ATOM 0 HG1 THR A 23 7.199 -2.520 3.436 1.00 13.95 H new ATOM 0 HG21 THR A 23 5.535 -3.827 4.352 1.00 15.97 H new ATOM 0 HG22 THR A 23 4.294 -4.465 3.248 1.00 15.97 H new ATOM 0 HG23 THR A 23 5.985 -4.994 3.086 1.00 15.97 H new ATOM 353 N CYS A 24 3.153 -2.923 -0.059 1.00 11.70 N ATOM 354 CA CYS A 24 2.183 -2.001 -0.714 1.00 10.62 C ATOM 355 C CYS A 24 1.449 -1.202 0.354 1.00 10.02 C ATOM 356 O CYS A 24 0.242 -1.240 0.472 1.00 10.05 O ATOM 357 CB CYS A 24 1.263 -2.839 -1.611 1.00 11.86 C ATOM 358 SG CYS A 24 0.274 -3.972 -0.612 1.00 11.05 S ATOM 0 H CYS A 24 2.813 -3.872 0.094 1.00 11.70 H new ATOM 0 HA CYS A 24 2.677 -1.267 -1.351 1.00 10.62 H new ATOM 0 HB2 CYS A 24 0.608 -2.183 -2.185 1.00 11.86 H new ATOM 0 HB3 CYS A 24 1.859 -3.402 -2.329 1.00 11.86 H new ATOM 0 HG CYS A 24 0.989 -4.412 0.381 1.00 11.05 H new ATOM 364 N LEU A 25 2.227 -0.463 1.127 1.00 9.49 N ATOM 365 CA LEU A 25 1.687 0.389 2.226 1.00 8.87 C ATOM 366 C LEU A 25 2.447 1.731 2.242 1.00 8.32 C ATOM 367 O LEU A 25 3.603 1.799 1.861 1.00 6.35 O ATOM 368 CB LEU A 25 1.896 -0.303 3.594 1.00 8.74 C ATOM 369 CG LEU A 25 1.518 -1.791 3.582 1.00 6.87 C ATOM 370 CD1 LEU A 25 0.143 -1.990 2.961 1.00 7.07 C ATOM 371 CD2 LEU A 25 2.560 -2.598 2.811 1.00 5.30 C ATOM 0 H LEU A 25 3.242 -0.422 1.030 1.00 9.49 H new ATOM 0 HA LEU A 25 0.622 0.549 2.056 1.00 8.87 H new ATOM 0 HB2 LEU A 25 2.940 -0.202 3.889 1.00 8.74 H new ATOM 0 HB3 LEU A 25 1.300 0.211 4.349 1.00 8.74 H new ATOM 0 HG LEU A 25 1.489 -2.144 4.613 1.00 6.87 H new ATOM 0 HD11 LEU A 25 -0.106 -3.051 2.962 1.00 7.07 H new ATOM 0 HD12 LEU A 25 -0.600 -1.442 3.540 1.00 7.07 H new ATOM 0 HD13 LEU A 25 0.150 -1.620 1.936 1.00 7.07 H new ATOM 0 HD21 LEU A 25 2.278 -3.651 2.811 1.00 5.30 H new ATOM 0 HD22 LEU A 25 2.613 -2.237 1.784 1.00 5.30 H new ATOM 0 HD23 LEU A 25 3.534 -2.483 3.287 1.00 5.30 H new ATOM 383 N LYS A 26 1.809 2.793 2.698 1.00 10.10 N ATOM 384 CA LYS A 26 2.491 4.139 2.757 1.00 9.75 C ATOM 385 C LYS A 26 3.745 4.059 3.649 1.00 11.17 C ATOM 386 O LYS A 26 4.692 4.806 3.482 1.00 11.02 O ATOM 387 CB LYS A 26 1.529 5.176 3.348 1.00 10.74 C ATOM 388 CG LYS A 26 0.532 5.633 2.278 1.00 11.66 C ATOM 389 CD LYS A 26 -0.893 5.290 2.723 1.00 9.68 C ATOM 390 CE LYS A 26 -1.318 6.221 3.862 1.00 10.77 C ATOM 391 NZ LYS A 26 -2.700 5.873 4.301 1.00 9.25 N ATOM 0 H LYS A 26 0.845 2.787 3.032 1.00 10.10 H new ATOM 0 HA LYS A 26 2.781 4.430 1.747 1.00 9.75 H new ATOM 0 HB2 LYS A 26 0.995 4.747 4.196 1.00 10.74 H new ATOM 0 HB3 LYS A 26 2.090 6.032 3.724 1.00 10.74 H new ATOM 0 HG2 LYS A 26 0.624 6.707 2.115 1.00 11.66 H new ATOM 0 HG3 LYS A 26 0.754 5.147 1.328 1.00 11.66 H new ATOM 0 HD2 LYS A 26 -1.580 5.390 1.883 1.00 9.68 H new ATOM 0 HD3 LYS A 26 -0.941 4.252 3.052 1.00 9.68 H new ATOM 0 HE2 LYS A 26 -0.625 6.129 4.699 1.00 10.77 H new ATOM 0 HE3 LYS A 26 -1.281 7.259 3.530 1.00 10.77 H new ATOM 0 HZ1 LYS A 26 -2.988 6.506 5.075 1.00 9.25 H new ATOM 0 HZ2 LYS A 26 -3.356 5.983 3.502 1.00 9.25 H new ATOM 0 HZ3 LYS A 26 -2.721 4.888 4.633 1.00 9.25 H new ATOM 405 N GLU A 27 3.732 3.162 4.598 1.00 12.78 N ATOM 406 CA GLU A 27 4.873 2.978 5.548 1.00 14.52 C ATOM 407 C GLU A 27 6.193 2.678 4.814 1.00 14.45 C ATOM 408 O GLU A 27 7.257 3.017 5.300 1.00 14.05 O ATOM 409 CB GLU A 27 4.547 1.779 6.446 1.00 16.35 C ATOM 410 CG GLU A 27 4.295 0.536 5.566 1.00 16.34 C ATOM 411 CD GLU A 27 5.263 -0.587 5.955 1.00 18.11 C ATOM 412 OE1 GLU A 27 6.444 -0.457 5.668 1.00 20.06 O ATOM 413 OE2 GLU A 27 4.808 -1.563 6.528 1.00 17.53 O ATOM 0 H GLU A 27 2.951 2.526 4.761 1.00 12.78 H new ATOM 0 HA GLU A 27 5.000 3.900 6.116 1.00 14.52 H new ATOM 0 HB2 GLU A 27 5.371 1.591 7.134 1.00 16.35 H new ATOM 0 HB3 GLU A 27 3.668 1.993 7.053 1.00 16.35 H new ATOM 0 HG2 GLU A 27 3.266 0.198 5.686 1.00 16.34 H new ATOM 0 HG3 GLU A 27 4.426 0.792 4.515 1.00 16.34 H new ATOM 420 N GLU A 28 6.144 2.024 3.674 1.00 14.88 N ATOM 421 CA GLU A 28 7.405 1.683 2.951 1.00 14.83 C ATOM 422 C GLU A 28 7.559 2.567 1.702 1.00 14.80 C ATOM 423 O GLU A 28 7.443 3.777 1.786 1.00 15.54 O ATOM 424 CB GLU A 28 7.370 0.198 2.577 1.00 15.38 C ATOM 425 CG GLU A 28 8.800 -0.351 2.524 1.00 15.18 C ATOM 426 CD GLU A 28 9.248 -0.761 3.932 1.00 14.07 C ATOM 427 OE1 GLU A 28 9.692 0.105 4.669 1.00 14.28 O ATOM 428 OE2 GLU A 28 9.139 -1.935 4.250 1.00 13.59 O ATOM 0 H GLU A 28 5.286 1.714 3.218 1.00 14.88 H new ATOM 0 HA GLU A 28 8.266 1.870 3.593 1.00 14.83 H new ATOM 0 HB2 GLU A 28 6.783 -0.358 3.308 1.00 15.38 H new ATOM 0 HB3 GLU A 28 6.883 0.067 1.611 1.00 15.38 H new ATOM 0 HG2 GLU A 28 8.846 -1.209 1.853 1.00 15.18 H new ATOM 0 HG3 GLU A 28 9.475 0.404 2.122 1.00 15.18 H new ATOM 435 N MET A 29 7.841 1.986 0.550 1.00 14.26 N ATOM 436 CA MET A 29 8.021 2.807 -0.685 1.00 14.34 C ATOM 437 C MET A 29 6.737 3.581 -1.029 1.00 14.48 C ATOM 438 O MET A 29 6.793 4.565 -1.744 1.00 15.04 O ATOM 439 CB MET A 29 8.402 1.894 -1.857 1.00 14.09 C ATOM 440 CG MET A 29 9.875 2.106 -2.215 1.00 14.16 C ATOM 441 SD MET A 29 10.917 1.215 -1.033 1.00 14.07 S ATOM 442 CE MET A 29 11.930 0.328 -2.243 1.00 14.17 C ATOM 0 H MET A 29 7.952 0.980 0.420 1.00 14.26 H new ATOM 0 HA MET A 29 8.817 3.529 -0.504 1.00 14.34 H new ATOM 0 HB2 MET A 29 8.229 0.851 -1.590 1.00 14.09 H new ATOM 0 HB3 MET A 29 7.773 2.111 -2.720 1.00 14.09 H new ATOM 0 HG2 MET A 29 10.069 1.751 -3.227 1.00 14.16 H new ATOM 0 HG3 MET A 29 10.115 3.169 -2.199 1.00 14.16 H new ATOM 0 HE1 MET A 29 12.409 -0.525 -1.761 1.00 14.17 H new ATOM 0 HE2 MET A 29 11.298 -0.024 -3.059 1.00 14.17 H new ATOM 0 HE3 MET A 29 12.694 0.997 -2.639 1.00 14.17 H new ATOM 452 N ALA A 30 5.580 3.162 -0.542 1.00 14.00 N ATOM 453 CA ALA A 30 4.327 3.911 -0.878 1.00 14.09 C ATOM 454 C ALA A 30 4.187 5.174 -0.001 1.00 14.06 C ATOM 455 O ALA A 30 3.212 5.889 -0.181 1.00 15.42 O ATOM 456 CB ALA A 30 3.124 2.995 -0.666 1.00 13.81 C ATOM 457 OXT ALA A 30 5.055 5.415 0.825 1.00 12.85 O ATOM 0 H ALA A 30 5.457 2.349 0.061 1.00 14.00 H new ATOM 0 HA ALA A 30 4.374 4.227 -1.920 1.00 14.09 H new ATOM 0 HB1 ALA A 30 2.209 3.535 -0.909 1.00 13.81 H new ATOM 0 HB2 ALA A 30 3.213 2.122 -1.312 1.00 13.81 H new ATOM 0 HB3 ALA A 30 3.090 2.674 0.375 1.00 13.81 H new TER 463 ALA A 30