USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=17 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 22 LYS NZ :NH3+ -175:sc=-0.00452 (180deg=-0.0175) USER MOD Set 1.2: A 29 MET CE :methyl 154:sc= -0.377 (180deg=-0.507) USER MOD Set 2.1: A 14 LYS NZ :NH3+ 160:sc= 1.19 (180deg=0.613) USER MOD Set 2.2: A 17 ASN : amide:sc= -5.25! C(o=-4.1!,f=-4.2!) USER MOD Set 3.1: A 6 CYS SG : rot 180:sc= 1.12 USER MOD Set 3.2: A 9 SER OG : rot -111:sc= 1.2 USER MOD Set 3.3: A 24 CYS SG : rot -29:sc= -7.46! USER MOD Single : A 1 MET CE :methyl -153:sc= -0.0501 (180deg=-1.16) USER MOD Single : A 1 MET N :NH3+ -104:sc= 0.0776 (180deg=-0.0891) USER MOD Single : A 3 SER OG : rot -157:sc= 0.341 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 20:sc= 0.00374 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+ -168:sc= -1.82! (180deg=-2.78!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -160:sc= -1.96! USER MOD Single : A 26 LYS NZ :NH3+ -150:sc=-0.000258 (180deg=-0.0848) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -6.562 4.106 5.853 1.00 16.56 N ATOM 2 CA MET A 1 -5.531 3.218 5.240 1.00 15.23 C ATOM 3 C MET A 1 -4.403 2.971 6.254 1.00 15.45 C ATOM 4 O MET A 1 -3.390 3.651 6.252 1.00 17.69 O ATOM 5 CB MET A 1 -4.963 3.883 3.978 1.00 15.35 C ATOM 6 CG MET A 1 -6.012 3.858 2.863 1.00 14.66 C ATOM 7 SD MET A 1 -6.675 5.525 2.621 1.00 14.47 S ATOM 8 CE MET A 1 -8.426 5.070 2.573 1.00 16.93 C ATOM 0 H1 MET A 1 -7.391 3.540 6.124 1.00 16.56 H new ATOM 0 H2 MET A 1 -6.166 4.566 6.697 1.00 16.56 H new ATOM 0 H3 MET A 1 -6.848 4.832 5.165 1.00 16.56 H new ATOM 0 HA MET A 1 -5.985 2.265 4.967 1.00 15.23 H new ATOM 0 HB2 MET A 1 -4.675 4.911 4.196 1.00 15.35 H new ATOM 0 HB3 MET A 1 -4.062 3.361 3.655 1.00 15.35 H new ATOM 0 HG2 MET A 1 -5.566 3.495 1.937 1.00 14.66 H new ATOM 0 HG3 MET A 1 -6.816 3.169 3.121 1.00 14.66 H new ATOM 0 HE1 MET A 1 -8.976 5.801 1.981 1.00 16.93 H new ATOM 0 HE2 MET A 1 -8.533 4.083 2.122 1.00 16.93 H new ATOM 0 HE3 MET A 1 -8.825 5.051 3.587 1.00 16.93 H new ATOM 20 N ILE A 2 -4.580 2.005 7.127 1.00 13.43 N ATOM 21 CA ILE A 2 -3.535 1.704 8.152 1.00 14.14 C ATOM 22 C ILE A 2 -3.173 0.216 8.094 1.00 13.77 C ATOM 23 O ILE A 2 -3.521 -0.561 8.967 1.00 15.59 O ATOM 24 CB ILE A 2 -4.065 2.072 9.547 1.00 12.89 C ATOM 25 CG1 ILE A 2 -4.536 3.533 9.555 1.00 13.78 C ATOM 26 CG2 ILE A 2 -2.951 1.898 10.581 1.00 14.04 C ATOM 27 CD1 ILE A 2 -6.065 3.580 9.522 1.00 11.81 C ATOM 0 H ILE A 2 -5.408 1.411 7.171 1.00 13.43 H new ATOM 0 HA ILE A 2 -2.640 2.291 7.948 1.00 14.14 H new ATOM 0 HB ILE A 2 -4.902 1.418 9.794 1.00 12.89 H new ATOM 0 HG12 ILE A 2 -4.166 4.040 10.446 1.00 13.78 H new ATOM 0 HG13 ILE A 2 -4.127 4.062 8.694 1.00 13.78 H new ATOM 0 HG21 ILE A 2 -3.328 2.159 11.570 1.00 14.04 H new ATOM 0 HG22 ILE A 2 -2.615 0.861 10.583 1.00 14.04 H new ATOM 0 HG23 ILE A 2 -2.115 2.550 10.328 1.00 14.04 H new ATOM 0 HD11 ILE A 2 -6.397 4.618 9.528 1.00 11.81 H new ATOM 0 HD12 ILE A 2 -6.425 3.089 8.618 1.00 11.81 H new ATOM 0 HD13 ILE A 2 -6.464 3.067 10.397 1.00 11.81 H new ATOM 39 N SER A 3 -2.461 -0.177 7.068 1.00 11.79 N ATOM 40 CA SER A 3 -2.044 -1.603 6.933 1.00 11.97 C ATOM 41 C SER A 3 -0.566 -1.644 6.554 1.00 10.48 C ATOM 42 O SER A 3 -0.141 -0.968 5.638 1.00 9.74 O ATOM 43 CB SER A 3 -2.874 -2.284 5.845 1.00 12.18 C ATOM 44 OG SER A 3 -2.943 -3.680 6.110 1.00 13.71 O ATOM 0 H SER A 3 -2.149 0.435 6.314 1.00 11.79 H new ATOM 0 HA SER A 3 -2.202 -2.127 7.876 1.00 11.97 H new ATOM 0 HB2 SER A 3 -3.877 -1.858 5.816 1.00 12.18 H new ATOM 0 HB3 SER A 3 -2.426 -2.110 4.867 1.00 12.18 H new ATOM 0 HG SER A 3 -3.137 -4.162 5.279 1.00 13.71 H new ATOM 50 N SER A 4 0.216 -2.418 7.261 1.00 10.27 N ATOM 51 CA SER A 4 1.678 -2.507 6.955 1.00 9.10 C ATOM 52 C SER A 4 1.976 -3.797 6.165 1.00 8.01 C ATOM 53 O SER A 4 3.045 -4.375 6.275 1.00 8.79 O ATOM 54 CB SER A 4 2.476 -2.489 8.265 1.00 10.35 C ATOM 55 OG SER A 4 2.019 -3.534 9.119 1.00 9.61 O ATOM 0 H SER A 4 -0.096 -2.996 8.042 1.00 10.27 H new ATOM 0 HA SER A 4 1.972 -1.653 6.345 1.00 9.10 H new ATOM 0 HB2 SER A 4 3.539 -2.615 8.057 1.00 10.35 H new ATOM 0 HB3 SER A 4 2.360 -1.525 8.760 1.00 10.35 H new ATOM 0 HG SER A 4 2.531 -3.521 9.954 1.00 9.61 H new ATOM 61 N VAL A 5 1.034 -4.239 5.365 1.00 6.59 N ATOM 62 CA VAL A 5 1.224 -5.481 4.547 1.00 6.22 C ATOM 63 C VAL A 5 0.490 -5.316 3.207 1.00 4.58 C ATOM 64 O VAL A 5 1.022 -5.596 2.149 1.00 5.38 O ATOM 65 CB VAL A 5 0.629 -6.684 5.292 1.00 8.20 C ATOM 66 CG1 VAL A 5 1.174 -7.978 4.691 1.00 9.30 C ATOM 67 CG2 VAL A 5 0.995 -6.616 6.779 1.00 10.40 C ATOM 0 H VAL A 5 0.129 -3.785 5.242 1.00 6.59 H new ATOM 0 HA VAL A 5 2.288 -5.644 4.376 1.00 6.22 H new ATOM 0 HB VAL A 5 -0.456 -6.663 5.191 1.00 8.20 H new ATOM 0 HG11 VAL A 5 0.751 -8.832 5.221 1.00 9.30 H new ATOM 0 HG12 VAL A 5 0.901 -8.033 3.637 1.00 9.30 H new ATOM 0 HG13 VAL A 5 2.260 -7.994 4.786 1.00 9.30 H new ATOM 0 HG21 VAL A 5 0.568 -7.474 7.298 1.00 10.40 H new ATOM 0 HG22 VAL A 5 2.079 -6.629 6.888 1.00 10.40 H new ATOM 0 HG23 VAL A 5 0.598 -5.697 7.210 1.00 10.40 H new ATOM 77 N CYS A 6 -0.735 -4.861 3.276 1.00 2.73 N ATOM 78 CA CYS A 6 -1.581 -4.649 2.067 1.00 2.27 C ATOM 79 C CYS A 6 -2.782 -3.763 2.439 1.00 1.54 C ATOM 80 O CYS A 6 -3.611 -4.136 3.252 1.00 2.69 O ATOM 81 CB CYS A 6 -2.079 -6.000 1.569 1.00 2.08 C ATOM 82 SG CYS A 6 -3.197 -5.765 0.164 1.00 4.08 S ATOM 0 H CYS A 6 -1.197 -4.620 4.153 1.00 2.73 H new ATOM 0 HA CYS A 6 -0.999 -4.161 1.285 1.00 2.27 H new ATOM 0 HB2 CYS A 6 -1.234 -6.622 1.273 1.00 2.08 H new ATOM 0 HB3 CYS A 6 -2.596 -6.526 2.372 1.00 2.08 H new ATOM 0 HG CYS A 6 -3.615 -6.922 -0.256 1.00 4.08 H new ATOM 88 N VAL A 7 -2.879 -2.599 1.843 1.00 0.43 N ATOM 89 CA VAL A 7 -4.022 -1.677 2.142 1.00 1.43 C ATOM 90 C VAL A 7 -4.558 -1.093 0.827 1.00 0.72 C ATOM 91 O VAL A 7 -5.644 -1.434 0.392 1.00 1.14 O ATOM 92 CB VAL A 7 -3.575 -0.546 3.099 1.00 2.73 C ATOM 93 CG1 VAL A 7 -2.156 -0.076 2.768 1.00 3.25 C ATOM 94 CG2 VAL A 7 -4.533 0.643 2.980 1.00 4.00 C ATOM 0 H VAL A 7 -2.211 -2.245 1.158 1.00 0.43 H new ATOM 0 HA VAL A 7 -4.816 -2.237 2.636 1.00 1.43 H new ATOM 0 HB VAL A 7 -3.589 -0.939 4.116 1.00 2.73 H new ATOM 0 HG11 VAL A 7 -1.866 0.719 3.455 1.00 3.25 H new ATOM 0 HG12 VAL A 7 -1.463 -0.912 2.867 1.00 3.25 H new ATOM 0 HG13 VAL A 7 -2.126 0.300 1.745 1.00 3.25 H new ATOM 0 HG21 VAL A 7 -4.214 1.436 3.656 1.00 4.00 H new ATOM 0 HG22 VAL A 7 -4.526 1.015 1.955 1.00 4.00 H new ATOM 0 HG23 VAL A 7 -5.542 0.325 3.244 1.00 4.00 H new ATOM 104 N SER A 8 -3.800 -0.235 0.185 1.00 0.81 N ATOM 105 CA SER A 8 -4.251 0.357 -1.107 1.00 1.64 C ATOM 106 C SER A 8 -3.594 -0.408 -2.263 1.00 0.62 C ATOM 107 O SER A 8 -3.461 0.107 -3.361 1.00 0.17 O ATOM 108 CB SER A 8 -3.848 1.832 -1.164 1.00 3.05 C ATOM 109 OG SER A 8 -4.810 2.611 -0.464 1.00 1.95 O ATOM 0 H SER A 8 -2.884 0.080 0.506 1.00 0.81 H new ATOM 0 HA SER A 8 -5.335 0.283 -1.190 1.00 1.64 H new ATOM 0 HB2 SER A 8 -2.861 1.968 -0.721 1.00 3.05 H new ATOM 0 HB3 SER A 8 -3.781 2.162 -2.201 1.00 3.05 H new ATOM 0 HG SER A 8 -5.315 2.035 0.147 1.00 1.95 H new ATOM 115 N SER A 9 -3.189 -1.641 -2.026 1.00 0.50 N ATOM 116 CA SER A 9 -2.545 -2.450 -3.107 1.00 0.94 C ATOM 117 C SER A 9 -3.522 -2.553 -4.283 1.00 1.58 C ATOM 118 O SER A 9 -3.152 -2.367 -5.427 1.00 2.80 O ATOM 119 CB SER A 9 -2.197 -3.844 -2.565 1.00 1.30 C ATOM 120 OG SER A 9 -3.346 -4.686 -2.601 1.00 2.76 O ATOM 0 H SER A 9 -3.279 -2.117 -1.128 1.00 0.50 H new ATOM 0 HA SER A 9 -1.624 -1.975 -3.444 1.00 0.94 H new ATOM 0 HB2 SER A 9 -1.396 -4.284 -3.159 1.00 1.30 H new ATOM 0 HB3 SER A 9 -1.828 -3.763 -1.543 1.00 1.30 H new ATOM 0 HG SER A 9 -3.647 -4.869 -1.686 1.00 2.76 H new ATOM 126 N TYR A 10 -4.774 -2.814 -3.992 1.00 0.98 N ATOM 127 CA TYR A 10 -5.803 -2.894 -5.066 1.00 1.63 C ATOM 128 C TYR A 10 -7.207 -2.681 -4.477 1.00 0.93 C ATOM 129 O TYR A 10 -8.200 -3.111 -5.039 1.00 2.97 O ATOM 130 CB TYR A 10 -5.742 -4.246 -5.769 1.00 3.39 C ATOM 131 CG TYR A 10 -6.643 -4.185 -6.985 1.00 4.77 C ATOM 132 CD1 TYR A 10 -6.438 -3.192 -7.953 1.00 5.36 C ATOM 133 CD2 TYR A 10 -7.702 -5.089 -7.122 1.00 5.72 C ATOM 134 CE1 TYR A 10 -7.288 -3.107 -9.060 1.00 6.76 C ATOM 135 CE2 TYR A 10 -8.556 -5.001 -8.228 1.00 6.98 C ATOM 136 CZ TYR A 10 -8.348 -4.011 -9.198 1.00 7.47 C ATOM 137 OH TYR A 10 -9.191 -3.924 -10.287 1.00 8.82 O ATOM 0 H TYR A 10 -5.125 -2.976 -3.048 1.00 0.98 H new ATOM 0 HA TYR A 10 -5.597 -2.109 -5.793 1.00 1.63 H new ATOM 0 HB2 TYR A 10 -4.718 -4.475 -6.065 1.00 3.39 H new ATOM 0 HB3 TYR A 10 -6.065 -5.040 -5.096 1.00 3.39 H new ATOM 0 HD1 TYR A 10 -5.623 -2.492 -7.844 1.00 5.36 H new ATOM 0 HD2 TYR A 10 -7.860 -5.854 -6.376 1.00 5.72 H new ATOM 0 HE1 TYR A 10 -7.127 -2.345 -9.808 1.00 6.76 H new ATOM 0 HE2 TYR A 10 -9.376 -5.696 -8.334 1.00 6.98 H new ATOM 0 HH TYR A 10 -9.872 -4.626 -10.230 1.00 8.82 H new ATOM 147 N ARG A 11 -7.305 -1.997 -3.368 1.00 1.11 N ATOM 148 CA ARG A 11 -8.634 -1.728 -2.762 1.00 0.46 C ATOM 149 C ARG A 11 -9.239 -0.495 -3.461 1.00 2.02 C ATOM 150 O ARG A 11 -9.725 0.426 -2.824 1.00 1.87 O ATOM 151 CB ARG A 11 -8.435 -1.464 -1.264 1.00 3.33 C ATOM 152 CG ARG A 11 -9.786 -1.359 -0.561 1.00 4.51 C ATOM 153 CD ARG A 11 -10.286 -2.757 -0.181 1.00 6.54 C ATOM 154 NE ARG A 11 -10.976 -3.378 -1.350 1.00 7.25 N ATOM 155 CZ ARG A 11 -12.198 -3.025 -1.653 1.00 8.08 C ATOM 156 NH1 ARG A 11 -13.206 -3.509 -0.974 1.00 8.24 N ATOM 157 NH2 ARG A 11 -12.411 -2.188 -2.636 1.00 9.21 N ATOM 0 H ARG A 11 -6.512 -1.612 -2.855 1.00 1.11 H new ATOM 0 HA ARG A 11 -9.310 -2.574 -2.885 1.00 0.46 H new ATOM 0 HB2 ARG A 11 -7.848 -2.269 -0.821 1.00 3.33 H new ATOM 0 HB3 ARG A 11 -7.871 -0.542 -1.122 1.00 3.33 H new ATOM 0 HG2 ARG A 11 -9.694 -0.741 0.332 1.00 4.51 H new ATOM 0 HG3 ARG A 11 -10.509 -0.870 -1.214 1.00 4.51 H new ATOM 0 HD2 ARG A 11 -9.449 -3.380 0.133 1.00 6.54 H new ATOM 0 HD3 ARG A 11 -10.970 -2.692 0.665 1.00 6.54 H new ATOM 0 HE ARG A 11 -10.494 -4.079 -1.913 1.00 7.25 H new ATOM 0 HH11 ARG A 11 -13.039 -4.162 -0.208 1.00 8.24 H new ATOM 0 HH12 ARG A 11 -14.159 -3.234 -1.210 1.00 8.24 H new ATOM 0 HH21 ARG A 11 -11.624 -1.812 -3.165 1.00 9.21 H new ATOM 0 HH22 ARG A 11 -13.364 -1.912 -2.873 1.00 9.21 H new ATOM 171 N GLY A 12 -9.189 -0.472 -4.780 1.00 4.37 N ATOM 172 CA GLY A 12 -9.723 0.685 -5.559 1.00 6.88 C ATOM 173 C GLY A 12 -9.087 1.984 -5.049 1.00 7.71 C ATOM 174 O GLY A 12 -9.710 3.031 -5.044 1.00 7.61 O ATOM 0 H GLY A 12 -8.794 -1.220 -5.350 1.00 4.37 H new ATOM 0 HA2 GLY A 12 -9.507 0.554 -6.619 1.00 6.88 H new ATOM 0 HA3 GLY A 12 -10.807 0.735 -5.459 1.00 6.88 H new ATOM 178 N ARG A 13 -7.852 1.909 -4.610 1.00 8.52 N ATOM 179 CA ARG A 13 -7.143 3.114 -4.080 1.00 9.34 C ATOM 180 C ARG A 13 -5.636 2.994 -4.349 1.00 11.09 C ATOM 181 O ARG A 13 -5.140 1.936 -4.692 1.00 11.79 O ATOM 182 CB ARG A 13 -7.375 3.208 -2.570 1.00 9.27 C ATOM 183 CG ARG A 13 -8.693 3.933 -2.298 1.00 9.50 C ATOM 184 CD ARG A 13 -8.680 4.519 -0.882 1.00 10.36 C ATOM 185 NE ARG A 13 -7.493 5.410 -0.716 1.00 12.02 N ATOM 186 CZ ARG A 13 -7.537 6.646 -1.138 1.00 13.10 C ATOM 187 NH1 ARG A 13 -7.980 7.590 -0.349 1.00 13.16 N ATOM 188 NH2 ARG A 13 -7.135 6.938 -2.348 1.00 14.39 N ATOM 0 H ARG A 13 -7.300 1.052 -4.597 1.00 8.52 H new ATOM 0 HA ARG A 13 -7.528 4.005 -4.575 1.00 9.34 H new ATOM 0 HB2 ARG A 13 -7.400 2.210 -2.133 1.00 9.27 H new ATOM 0 HB3 ARG A 13 -6.550 3.742 -2.098 1.00 9.27 H new ATOM 0 HG2 ARG A 13 -8.839 4.728 -3.029 1.00 9.50 H new ATOM 0 HG3 ARG A 13 -9.528 3.242 -2.408 1.00 9.50 H new ATOM 0 HD2 ARG A 13 -9.596 5.081 -0.702 1.00 10.36 H new ATOM 0 HD3 ARG A 13 -8.649 3.716 -0.146 1.00 10.36 H new ATOM 0 HE ARG A 13 -6.647 5.053 -0.273 1.00 12.02 H new ATOM 0 HH11 ARG A 13 -8.291 7.361 0.595 1.00 13.16 H new ATOM 0 HH12 ARG A 13 -8.015 8.555 -0.678 1.00 13.16 H new ATOM 0 HH21 ARG A 13 -6.787 6.201 -2.962 1.00 14.39 H new ATOM 0 HH22 ARG A 13 -7.169 7.903 -2.678 1.00 14.39 H new ATOM 202 N LYS A 14 -4.906 4.075 -4.187 1.00 11.92 N ATOM 203 CA LYS A 14 -3.432 4.037 -4.423 1.00 13.67 C ATOM 204 C LYS A 14 -2.703 4.867 -3.351 1.00 13.45 C ATOM 205 O LYS A 14 -1.687 5.487 -3.617 1.00 15.42 O ATOM 206 CB LYS A 14 -3.126 4.598 -5.819 1.00 14.71 C ATOM 207 CG LYS A 14 -3.418 3.531 -6.880 1.00 16.03 C ATOM 208 CD LYS A 14 -2.356 2.428 -6.809 1.00 16.26 C ATOM 209 CE LYS A 14 -2.871 1.173 -7.520 1.00 16.00 C ATOM 210 NZ LYS A 14 -3.610 0.315 -6.550 1.00 13.20 N ATOM 0 H LYS A 14 -5.273 4.983 -3.901 1.00 11.92 H new ATOM 0 HA LYS A 14 -3.084 3.006 -4.362 1.00 13.67 H new ATOM 0 HB2 LYS A 14 -3.731 5.485 -6.006 1.00 14.71 H new ATOM 0 HB3 LYS A 14 -2.082 4.906 -5.877 1.00 14.71 H new ATOM 0 HG2 LYS A 14 -4.409 3.106 -6.719 1.00 16.03 H new ATOM 0 HG3 LYS A 14 -3.422 3.982 -7.872 1.00 16.03 H new ATOM 0 HD2 LYS A 14 -1.431 2.769 -7.275 1.00 16.26 H new ATOM 0 HD3 LYS A 14 -2.123 2.199 -5.769 1.00 16.26 H new ATOM 0 HE2 LYS A 14 -3.526 1.453 -8.345 1.00 16.00 H new ATOM 0 HE3 LYS A 14 -2.037 0.618 -7.949 1.00 16.00 H new ATOM 0 HZ1 LYS A 14 -4.233 -0.337 -7.068 1.00 13.20 H new ATOM 0 HZ2 LYS A 14 -2.931 -0.232 -5.983 1.00 13.20 H new ATOM 0 HZ3 LYS A 14 -4.182 0.915 -5.922 1.00 13.20 H new ATOM 224 N SER A 15 -3.206 4.871 -2.135 1.00 11.05 N ATOM 225 CA SER A 15 -2.541 5.645 -1.040 1.00 10.62 C ATOM 226 C SER A 15 -1.414 4.790 -0.447 1.00 8.99 C ATOM 227 O SER A 15 -0.248 5.018 -0.717 1.00 9.61 O ATOM 228 CB SER A 15 -3.565 5.988 0.047 1.00 9.94 C ATOM 229 OG SER A 15 -4.377 7.069 -0.395 1.00 9.34 O ATOM 0 H SER A 15 -4.050 4.370 -1.857 1.00 11.05 H new ATOM 0 HA SER A 15 -2.129 6.573 -1.437 1.00 10.62 H new ATOM 0 HB2 SER A 15 -4.185 5.119 0.266 1.00 9.94 H new ATOM 0 HB3 SER A 15 -3.054 6.256 0.972 1.00 9.94 H new ATOM 0 HG SER A 15 -5.034 7.289 0.298 1.00 9.34 H new ATOM 235 N GLY A 16 -1.758 3.794 0.337 1.00 7.36 N ATOM 236 CA GLY A 16 -0.723 2.898 0.932 1.00 6.69 C ATOM 237 C GLY A 16 -0.429 1.780 -0.060 1.00 8.51 C ATOM 238 O GLY A 16 -0.937 0.687 0.075 1.00 8.11 O ATOM 0 H GLY A 16 -2.719 3.565 0.590 1.00 7.36 H new ATOM 0 HA2 GLY A 16 0.185 3.460 1.151 1.00 6.69 H new ATOM 0 HA3 GLY A 16 -1.077 2.484 1.876 1.00 6.69 H new ATOM 242 N ASN A 17 0.371 2.056 -1.064 1.00 10.79 N ATOM 243 CA ASN A 17 0.688 1.007 -2.077 1.00 12.84 C ATOM 244 C ASN A 17 1.741 1.500 -3.086 1.00 15.35 C ATOM 245 O ASN A 17 1.406 2.026 -4.135 1.00 16.56 O ATOM 246 CB ASN A 17 -0.602 0.630 -2.824 1.00 12.58 C ATOM 247 CG ASN A 17 -0.290 -0.264 -4.026 1.00 14.66 C ATOM 248 OD1 ASN A 17 -0.955 -0.186 -5.039 1.00 15.07 O ATOM 249 ND2 ASN A 17 0.692 -1.113 -3.966 1.00 16.19 N ATOM 0 H ASN A 17 0.815 2.960 -1.222 1.00 10.79 H new ATOM 0 HA ASN A 17 1.098 0.139 -1.561 1.00 12.84 H new ATOM 0 HB2 ASN A 17 -1.282 0.113 -2.147 1.00 12.58 H new ATOM 0 HB3 ASN A 17 -1.111 1.534 -3.159 1.00 12.58 H new ATOM 0 HD21 ASN A 17 0.900 -1.709 -4.767 1.00 16.19 H new ATOM 0 HD22 ASN A 17 1.254 -1.183 -3.118 1.00 16.19 H new ATOM 256 N LYS A 18 3.010 1.285 -2.806 1.00 16.39 N ATOM 257 CA LYS A 18 4.074 1.684 -3.802 1.00 18.95 C ATOM 258 C LYS A 18 4.080 0.598 -4.916 1.00 19.51 C ATOM 259 O LYS A 18 3.038 0.000 -5.146 1.00 20.07 O ATOM 260 CB LYS A 18 5.434 1.832 -3.076 1.00 20.14 C ATOM 261 CG LYS A 18 5.681 0.707 -2.048 1.00 20.40 C ATOM 262 CD LYS A 18 5.706 -0.666 -2.725 1.00 22.57 C ATOM 263 CE LYS A 18 4.303 -1.257 -2.679 1.00 21.37 C ATOM 264 NZ LYS A 18 4.356 -2.743 -2.796 1.00 22.83 N ATOM 0 H LYS A 18 3.355 0.858 -1.946 1.00 16.39 H new ATOM 0 HA LYS A 18 3.875 2.652 -4.262 1.00 18.95 H new ATOM 0 HB2 LYS A 18 6.238 1.830 -3.813 1.00 20.14 H new ATOM 0 HB3 LYS A 18 5.469 2.797 -2.570 1.00 20.14 H new ATOM 0 HG2 LYS A 18 6.628 0.880 -1.536 1.00 20.40 H new ATOM 0 HG3 LYS A 18 4.899 0.727 -1.289 1.00 20.40 H new ATOM 0 HD2 LYS A 18 6.043 -0.573 -3.757 1.00 22.57 H new ATOM 0 HD3 LYS A 18 6.411 -1.325 -2.218 1.00 22.57 H new ATOM 0 HE2 LYS A 18 3.815 -0.977 -1.745 1.00 21.37 H new ATOM 0 HE3 LYS A 18 3.702 -0.844 -3.489 1.00 21.37 H new ATOM 0 HZ1 LYS A 18 3.399 -3.112 -2.967 1.00 22.83 H new ATOM 0 HZ2 LYS A 18 4.976 -3.007 -3.589 1.00 22.83 H new ATOM 0 HZ3 LYS A 18 4.731 -3.148 -1.914 1.00 22.83 H new ATOM 278 N PRO A 19 5.204 0.324 -5.567 1.00 19.41 N ATOM 279 CA PRO A 19 5.098 -0.771 -6.572 1.00 19.96 C ATOM 280 C PRO A 19 4.882 -2.096 -5.839 1.00 19.83 C ATOM 281 O PRO A 19 5.566 -2.358 -4.875 1.00 18.59 O ATOM 282 CB PRO A 19 6.425 -0.789 -7.317 1.00 20.27 C ATOM 283 CG PRO A 19 7.431 -0.083 -6.401 1.00 19.88 C ATOM 284 CD PRO A 19 6.615 0.783 -5.437 1.00 19.35 C ATOM 0 HA PRO A 19 4.266 -0.622 -7.261 1.00 19.96 H new ATOM 0 HB2 PRO A 19 6.740 -1.811 -7.529 1.00 20.27 H new ATOM 0 HB3 PRO A 19 6.342 -0.276 -8.275 1.00 20.27 H new ATOM 0 HG2 PRO A 19 8.033 -0.809 -5.854 1.00 19.88 H new ATOM 0 HG3 PRO A 19 8.121 0.529 -6.982 1.00 19.88 H new ATOM 0 HD2 PRO A 19 6.970 0.668 -4.413 1.00 19.35 H new ATOM 0 HD3 PRO A 19 6.706 1.840 -5.689 1.00 19.35 H new ATOM 292 N PRO A 20 3.936 -2.883 -6.323 1.00 21.18 N ATOM 293 CA PRO A 20 3.607 -4.206 -5.690 1.00 20.98 C ATOM 294 C PRO A 20 4.852 -5.016 -5.250 1.00 18.28 C ATOM 295 O PRO A 20 4.734 -6.000 -4.543 1.00 16.59 O ATOM 296 CB PRO A 20 2.859 -4.962 -6.786 1.00 23.41 C ATOM 297 CG PRO A 20 3.277 -4.328 -8.127 1.00 24.39 C ATOM 298 CD PRO A 20 3.853 -2.940 -7.804 1.00 23.26 C ATOM 0 HA PRO A 20 3.036 -4.058 -4.774 1.00 20.98 H new ATOM 0 HB2 PRO A 20 3.110 -6.023 -6.765 1.00 23.41 H new ATOM 0 HB3 PRO A 20 1.781 -4.886 -6.642 1.00 23.41 H new ATOM 0 HG2 PRO A 20 4.019 -4.946 -8.632 1.00 24.39 H new ATOM 0 HG3 PRO A 20 2.422 -4.245 -8.798 1.00 24.39 H new ATOM 0 HD2 PRO A 20 4.835 -2.807 -8.258 1.00 23.26 H new ATOM 0 HD3 PRO A 20 3.212 -2.148 -8.192 1.00 23.26 H new ATOM 306 N SER A 21 6.023 -4.612 -5.668 1.00 18.11 N ATOM 307 CA SER A 21 7.280 -5.331 -5.305 1.00 15.85 C ATOM 308 C SER A 21 7.456 -5.392 -3.772 1.00 16.18 C ATOM 309 O SER A 21 7.336 -6.445 -3.171 1.00 16.50 O ATOM 310 CB SER A 21 8.473 -4.594 -5.923 1.00 15.63 C ATOM 311 OG SER A 21 8.625 -4.995 -7.278 1.00 13.91 O ATOM 0 H SER A 21 6.163 -3.794 -6.260 1.00 18.11 H new ATOM 0 HA SER A 21 7.224 -6.350 -5.687 1.00 15.85 H new ATOM 0 HB2 SER A 21 8.318 -3.517 -5.866 1.00 15.63 H new ATOM 0 HB3 SER A 21 9.381 -4.815 -5.363 1.00 15.63 H new ATOM 0 HG SER A 21 9.387 -4.523 -7.675 1.00 13.91 H new ATOM 317 N LYS A 22 7.747 -4.271 -3.144 1.00 16.29 N ATOM 318 CA LYS A 22 7.944 -4.234 -1.651 1.00 17.01 C ATOM 319 C LYS A 22 6.588 -4.220 -0.942 1.00 15.58 C ATOM 320 O LYS A 22 5.581 -4.617 -1.501 1.00 16.06 O ATOM 321 CB LYS A 22 8.736 -2.960 -1.297 1.00 18.60 C ATOM 322 CG LYS A 22 10.226 -3.189 -1.567 1.00 20.16 C ATOM 323 CD LYS A 22 10.923 -3.616 -0.271 1.00 21.85 C ATOM 324 CE LYS A 22 12.215 -2.814 -0.094 1.00 22.17 C ATOM 325 NZ LYS A 22 11.934 -1.577 0.690 1.00 23.00 N ATOM 0 H LYS A 22 7.858 -3.369 -3.608 1.00 16.29 H new ATOM 0 HA LYS A 22 8.492 -5.118 -1.326 1.00 17.01 H new ATOM 0 HB2 LYS A 22 8.374 -2.119 -1.888 1.00 18.60 H new ATOM 0 HB3 LYS A 22 8.581 -2.703 -0.249 1.00 18.60 H new ATOM 0 HG2 LYS A 22 10.354 -3.956 -2.331 1.00 20.16 H new ATOM 0 HG3 LYS A 22 10.681 -2.277 -1.953 1.00 20.16 H new ATOM 0 HD2 LYS A 22 10.262 -3.452 0.580 1.00 21.85 H new ATOM 0 HD3 LYS A 22 11.146 -4.682 -0.301 1.00 21.85 H new ATOM 0 HE2 LYS A 22 12.963 -3.419 0.418 1.00 22.17 H new ATOM 0 HE3 LYS A 22 12.629 -2.553 -1.068 1.00 22.17 H new ATOM 0 HZ1 LYS A 22 12.793 -0.993 0.736 1.00 23.00 H new ATOM 0 HZ2 LYS A 22 11.174 -1.038 0.228 1.00 23.00 H new ATOM 0 HZ3 LYS A 22 11.639 -1.836 1.653 1.00 23.00 H new ATOM 339 N THR A 23 6.558 -3.767 0.288 1.00 14.20 N ATOM 340 CA THR A 23 5.279 -3.706 1.052 1.00 12.95 C ATOM 341 C THR A 23 4.314 -2.813 0.290 1.00 11.55 C ATOM 342 O THR A 23 4.668 -1.706 -0.064 1.00 10.67 O ATOM 343 CB THR A 23 5.524 -3.087 2.428 1.00 14.62 C ATOM 344 OG1 THR A 23 6.907 -2.790 2.596 1.00 13.95 O ATOM 345 CG2 THR A 23 5.097 -4.090 3.496 1.00 15.97 C ATOM 0 H THR A 23 7.376 -3.434 0.798 1.00 14.20 H new ATOM 0 HA THR A 23 4.874 -4.711 1.172 1.00 12.95 H new ATOM 0 HB THR A 23 4.950 -2.164 2.517 1.00 14.62 H new ATOM 0 HG1 THR A 23 7.109 -2.700 3.551 1.00 13.95 H new ATOM 0 HG21 THR A 23 5.266 -3.663 4.485 1.00 15.97 H new ATOM 0 HG22 THR A 23 4.038 -4.321 3.376 1.00 15.97 H new ATOM 0 HG23 THR A 23 5.681 -5.004 3.391 1.00 15.97 H new ATOM 353 N CYS A 24 3.102 -3.261 0.031 1.00 11.70 N ATOM 354 CA CYS A 24 2.157 -2.403 -0.726 1.00 10.62 C ATOM 355 C CYS A 24 1.414 -1.502 0.260 1.00 10.02 C ATOM 356 O CYS A 24 0.201 -1.489 0.320 1.00 10.05 O ATOM 357 CB CYS A 24 1.237 -3.301 -1.559 1.00 11.86 C ATOM 358 SG CYS A 24 0.233 -4.347 -0.480 1.00 11.05 S ATOM 0 H CYS A 24 2.740 -4.173 0.311 1.00 11.70 H new ATOM 0 HA CYS A 24 2.672 -1.745 -1.426 1.00 10.62 H new ATOM 0 HB2 CYS A 24 0.590 -2.688 -2.186 1.00 11.86 H new ATOM 0 HB3 CYS A 24 1.833 -3.923 -2.227 1.00 11.86 H new ATOM 0 HG CYS A 24 0.883 -4.586 0.620 1.00 11.05 H new ATOM 364 N LEU A 25 2.184 -0.747 1.039 1.00 9.49 N ATOM 365 CA LEU A 25 1.621 0.178 2.072 1.00 8.87 C ATOM 366 C LEU A 25 2.435 1.491 2.103 1.00 8.32 C ATOM 367 O LEU A 25 3.559 1.549 1.636 1.00 6.35 O ATOM 368 CB LEU A 25 1.719 -0.467 3.475 1.00 8.74 C ATOM 369 CG LEU A 25 1.284 -1.939 3.500 1.00 6.87 C ATOM 370 CD1 LEU A 25 -0.061 -2.111 2.816 1.00 7.07 C ATOM 371 CD2 LEU A 25 2.335 -2.815 2.819 1.00 5.30 C ATOM 0 H LEU A 25 3.203 -0.743 0.990 1.00 9.49 H new ATOM 0 HA LEU A 25 0.580 0.377 1.817 1.00 8.87 H new ATOM 0 HB2 LEU A 25 2.747 -0.393 3.830 1.00 8.74 H new ATOM 0 HB3 LEU A 25 1.100 0.099 4.171 1.00 8.74 H new ATOM 0 HG LEU A 25 1.187 -2.250 4.540 1.00 6.87 H new ATOM 0 HD11 LEU A 25 -0.352 -3.161 2.844 1.00 7.07 H new ATOM 0 HD12 LEU A 25 -0.811 -1.513 3.333 1.00 7.07 H new ATOM 0 HD13 LEU A 25 0.013 -1.783 1.779 1.00 7.07 H new ATOM 0 HD21 LEU A 25 2.013 -3.856 2.844 1.00 5.30 H new ATOM 0 HD22 LEU A 25 2.457 -2.498 1.783 1.00 5.30 H new ATOM 0 HD23 LEU A 25 3.286 -2.717 3.343 1.00 5.30 H new ATOM 383 N LYS A 26 1.868 2.541 2.675 1.00 10.10 N ATOM 384 CA LYS A 26 2.588 3.866 2.771 1.00 9.75 C ATOM 385 C LYS A 26 3.862 3.729 3.628 1.00 11.17 C ATOM 386 O LYS A 26 4.818 4.464 3.462 1.00 11.02 O ATOM 387 CB LYS A 26 1.665 4.899 3.427 1.00 10.74 C ATOM 388 CG LYS A 26 0.823 5.602 2.358 1.00 11.66 C ATOM 389 CD LYS A 26 -0.661 5.513 2.730 1.00 9.68 C ATOM 390 CE LYS A 26 -0.913 6.274 4.034 1.00 10.77 C ATOM 391 NZ LYS A 26 -2.354 6.164 4.405 1.00 9.25 N ATOM 0 H LYS A 26 0.932 2.536 3.081 1.00 10.10 H new ATOM 0 HA LYS A 26 2.863 4.185 1.766 1.00 9.75 H new ATOM 0 HB2 LYS A 26 1.014 4.409 4.151 1.00 10.74 H new ATOM 0 HB3 LYS A 26 2.257 5.632 3.975 1.00 10.74 H new ATOM 0 HG2 LYS A 26 1.124 6.646 2.272 1.00 11.66 H new ATOM 0 HG3 LYS A 26 0.993 5.140 1.385 1.00 11.66 H new ATOM 0 HD2 LYS A 26 -1.272 5.931 1.930 1.00 9.68 H new ATOM 0 HD3 LYS A 26 -0.955 4.470 2.844 1.00 9.68 H new ATOM 0 HE2 LYS A 26 -0.290 5.868 4.831 1.00 10.77 H new ATOM 0 HE3 LYS A 26 -0.636 7.322 3.915 1.00 10.77 H new ATOM 0 HZ1 LYS A 26 -2.644 7.015 4.928 1.00 9.25 H new ATOM 0 HZ2 LYS A 26 -2.929 6.075 3.543 1.00 9.25 H new ATOM 0 HZ3 LYS A 26 -2.495 5.325 5.003 1.00 9.25 H new ATOM 405 N GLU A 27 3.856 2.803 4.550 1.00 12.78 N ATOM 406 CA GLU A 27 5.020 2.578 5.465 1.00 14.52 C ATOM 407 C GLU A 27 6.315 2.309 4.679 1.00 14.45 C ATOM 408 O GLU A 27 7.392 2.651 5.136 1.00 14.05 O ATOM 409 CB GLU A 27 4.716 1.344 6.324 1.00 16.35 C ATOM 410 CG GLU A 27 4.392 0.149 5.405 1.00 16.34 C ATOM 411 CD GLU A 27 5.373 -0.998 5.674 1.00 18.11 C ATOM 412 OE1 GLU A 27 6.497 -0.919 5.199 1.00 20.06 O ATOM 413 OE2 GLU A 27 4.985 -1.940 6.344 1.00 17.53 O ATOM 0 H GLU A 27 3.070 2.174 4.713 1.00 12.78 H new ATOM 0 HA GLU A 27 5.164 3.472 6.071 1.00 14.52 H new ATOM 0 HB2 GLU A 27 5.571 1.109 6.958 1.00 16.35 H new ATOM 0 HB3 GLU A 27 3.874 1.546 6.986 1.00 16.35 H new ATOM 0 HG2 GLU A 27 3.370 -0.187 5.578 1.00 16.34 H new ATOM 0 HG3 GLU A 27 4.454 0.455 4.361 1.00 16.34 H new ATOM 420 N GLU A 28 6.232 1.694 3.522 1.00 14.88 N ATOM 421 CA GLU A 28 7.470 1.401 2.742 1.00 14.83 C ATOM 422 C GLU A 28 7.657 2.462 1.647 1.00 14.80 C ATOM 423 O GLU A 28 7.707 3.645 1.940 1.00 15.54 O ATOM 424 CB GLU A 28 7.365 -0.006 2.140 1.00 15.38 C ATOM 425 CG GLU A 28 8.770 -0.523 1.793 1.00 15.18 C ATOM 426 CD GLU A 28 9.402 -1.197 3.019 1.00 14.07 C ATOM 427 OE1 GLU A 28 9.605 -0.516 4.013 1.00 14.28 O ATOM 428 OE2 GLU A 28 9.681 -2.382 2.939 1.00 13.59 O ATOM 0 H GLU A 28 5.362 1.385 3.088 1.00 14.88 H new ATOM 0 HA GLU A 28 8.341 1.435 3.396 1.00 14.83 H new ATOM 0 HB2 GLU A 28 6.883 -0.680 2.847 1.00 15.38 H new ATOM 0 HB3 GLU A 28 6.743 0.016 1.245 1.00 15.38 H new ATOM 0 HG2 GLU A 28 8.711 -1.233 0.968 1.00 15.18 H new ATOM 0 HG3 GLU A 28 9.398 0.303 1.459 1.00 15.18 H new ATOM 435 N MET A 29 7.778 2.067 0.396 1.00 14.26 N ATOM 436 CA MET A 29 7.979 3.071 -0.687 1.00 14.34 C ATOM 437 C MET A 29 6.688 3.863 -0.953 1.00 14.48 C ATOM 438 O MET A 29 6.734 4.894 -1.601 1.00 15.04 O ATOM 439 CB MET A 29 8.425 2.361 -1.972 1.00 14.09 C ATOM 440 CG MET A 29 9.907 2.643 -2.228 1.00 14.16 C ATOM 441 SD MET A 29 10.898 1.247 -1.636 1.00 14.07 S ATOM 442 CE MET A 29 11.256 1.901 0.013 1.00 14.17 C ATOM 0 H MET A 29 7.745 1.096 0.087 1.00 14.26 H new ATOM 0 HA MET A 29 8.750 3.772 -0.367 1.00 14.34 H new ATOM 0 HB2 MET A 29 8.259 1.287 -1.882 1.00 14.09 H new ATOM 0 HB3 MET A 29 7.828 2.706 -2.816 1.00 14.09 H new ATOM 0 HG2 MET A 29 10.080 2.800 -3.293 1.00 14.16 H new ATOM 0 HG3 MET A 29 10.207 3.558 -1.718 1.00 14.16 H new ATOM 0 HE1 MET A 29 11.441 1.075 0.700 1.00 14.17 H new ATOM 0 HE2 MET A 29 12.138 2.540 -0.033 1.00 14.17 H new ATOM 0 HE3 MET A 29 10.405 2.483 0.366 1.00 14.17 H new ATOM 452 N ALA A 30 5.534 3.413 -0.479 1.00 14.00 N ATOM 453 CA ALA A 30 4.281 4.191 -0.750 1.00 14.09 C ATOM 454 C ALA A 30 4.154 5.389 0.216 1.00 14.06 C ATOM 455 O ALA A 30 3.145 6.074 0.148 1.00 15.42 O ATOM 456 CB ALA A 30 3.073 3.267 -0.604 1.00 13.81 C ATOM 457 OXT ALA A 30 5.068 5.613 0.997 1.00 12.85 O ATOM 0 H ALA A 30 5.415 2.561 0.069 1.00 14.00 H new ATOM 0 HA ALA A 30 4.323 4.583 -1.766 1.00 14.09 H new ATOM 0 HB1 ALA A 30 2.160 3.829 -0.800 1.00 13.81 H new ATOM 0 HB2 ALA A 30 3.154 2.446 -1.317 1.00 13.81 H new ATOM 0 HB3 ALA A 30 3.042 2.866 0.409 1.00 13.81 H new TER 463 ALA A 30