USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=14 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+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 29 MET CE :methyl -162:sc= -0.0337 (180deg=-0.145) USER MOD Set 2.1: A 14 LYS NZ :NH3+ -116:sc= 0.287 (180deg=0) USER MOD Set 2.2: A 17 ASN : amide:sc= -5.15! C(o=-4.9!,f=-6.4!) USER MOD Set 3.1: A 8 SER OG : rot -170:sc= 0.457 USER MOD Set 3.2: A 15 SER OG : rot 160:sc= 0.882 USER MOD Set 4.1: A 6 CYS SG : rot 180:sc= -1.89! USER MOD Set 4.2: A 24 CYS SG : rot -130:sc= -9.85! USER MOD Single : A 1 MET CE :methyl -145:sc= -0.727 (180deg=-1.71!) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot -150:sc= 0.61 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -118:sc= -1.16 (180deg=-4.16!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -171:sc= 0.095 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -0.374 4.912 8.463 1.00 16.56 N ATOM 2 CA MET A 1 -0.341 3.460 8.120 1.00 15.23 C ATOM 3 C MET A 1 -1.765 2.892 8.140 1.00 15.45 C ATOM 4 O MET A 1 -2.447 2.938 9.150 1.00 17.69 O ATOM 5 CB MET A 1 0.526 2.711 9.141 1.00 15.35 C ATOM 6 CG MET A 1 0.745 1.269 8.675 1.00 14.66 C ATOM 7 SD MET A 1 -0.365 0.163 9.582 1.00 14.47 S ATOM 8 CE MET A 1 0.811 -0.344 10.861 1.00 16.93 C ATOM 0 H1 MET A 1 0.593 5.294 8.449 1.00 16.56 H new ATOM 0 H2 MET A 1 -0.957 5.420 7.768 1.00 16.56 H new ATOM 0 H3 MET A 1 -0.781 5.035 9.412 1.00 16.56 H new ATOM 0 HA MET A 1 0.082 3.334 7.123 1.00 15.23 H new ATOM 0 HB2 MET A 1 1.485 3.215 9.257 1.00 15.35 H new ATOM 0 HB3 MET A 1 0.042 2.718 10.118 1.00 15.35 H new ATOM 0 HG2 MET A 1 0.558 1.190 7.604 1.00 14.66 H new ATOM 0 HG3 MET A 1 1.782 0.976 8.840 1.00 14.66 H new ATOM 0 HE1 MET A 1 0.630 -1.385 11.129 1.00 16.93 H new ATOM 0 HE2 MET A 1 1.828 -0.238 10.483 1.00 16.93 H new ATOM 0 HE3 MET A 1 0.684 0.285 11.742 1.00 16.93 H new ATOM 20 N ILE A 2 -2.212 2.352 7.030 1.00 13.43 N ATOM 21 CA ILE A 2 -3.588 1.768 6.969 1.00 14.14 C ATOM 22 C ILE A 2 -3.498 0.262 7.159 1.00 13.77 C ATOM 23 O ILE A 2 -4.028 -0.284 8.110 1.00 15.59 O ATOM 24 CB ILE A 2 -4.231 2.090 5.612 1.00 12.89 C ATOM 25 CG1 ILE A 2 -4.242 3.608 5.393 1.00 13.78 C ATOM 26 CG2 ILE A 2 -5.669 1.563 5.585 1.00 14.04 C ATOM 27 CD1 ILE A 2 -3.311 3.967 4.232 1.00 11.81 C ATOM 0 H ILE A 2 -1.680 2.291 6.162 1.00 13.43 H new ATOM 0 HA ILE A 2 -4.204 2.197 7.759 1.00 14.14 H new ATOM 0 HB ILE A 2 -3.654 1.613 4.820 1.00 12.89 H new ATOM 0 HG12 ILE A 2 -5.255 3.947 5.178 1.00 13.78 H new ATOM 0 HG13 ILE A 2 -3.921 4.119 6.301 1.00 13.78 H new ATOM 0 HG21 ILE A 2 -6.123 1.793 4.621 1.00 14.04 H new ATOM 0 HG22 ILE A 2 -5.664 0.483 5.735 1.00 14.04 H new ATOM 0 HG23 ILE A 2 -6.245 2.037 6.380 1.00 14.04 H new ATOM 0 HD11 ILE A 2 -3.321 5.046 4.078 1.00 11.81 H new ATOM 0 HD12 ILE A 2 -2.297 3.643 4.465 1.00 11.81 H new ATOM 0 HD13 ILE A 2 -3.652 3.468 3.325 1.00 11.81 H new ATOM 39 N SER A 3 -2.830 -0.407 6.265 1.00 11.79 N ATOM 40 CA SER A 3 -2.690 -1.881 6.382 1.00 11.97 C ATOM 41 C SER A 3 -1.222 -2.252 6.178 1.00 10.48 C ATOM 42 O SER A 3 -0.691 -2.149 5.086 1.00 9.74 O ATOM 43 CB SER A 3 -3.564 -2.554 5.327 1.00 12.18 C ATOM 44 OG SER A 3 -3.612 -3.953 5.575 1.00 13.71 O ATOM 0 H SER A 3 -2.372 0.007 5.453 1.00 11.79 H new ATOM 0 HA SER A 3 -3.011 -2.218 7.368 1.00 11.97 H new ATOM 0 HB2 SER A 3 -4.570 -2.135 5.351 1.00 12.18 H new ATOM 0 HB3 SER A 3 -3.163 -2.364 4.331 1.00 12.18 H new ATOM 0 HG SER A 3 -3.732 -4.431 4.728 1.00 13.71 H new ATOM 50 N SER A 4 -0.562 -2.660 7.235 1.00 10.27 N ATOM 51 CA SER A 4 0.888 -3.027 7.140 1.00 9.10 C ATOM 52 C SER A 4 1.064 -4.393 6.440 1.00 8.01 C ATOM 53 O SER A 4 1.699 -5.295 6.958 1.00 8.79 O ATOM 54 CB SER A 4 1.493 -3.077 8.551 1.00 10.35 C ATOM 55 OG SER A 4 0.741 -3.973 9.364 1.00 9.61 O ATOM 0 H SER A 4 -0.968 -2.755 8.166 1.00 10.27 H new ATOM 0 HA SER A 4 1.404 -2.273 6.546 1.00 9.10 H new ATOM 0 HB2 SER A 4 2.532 -3.402 8.500 1.00 10.35 H new ATOM 0 HB3 SER A 4 1.492 -2.081 8.993 1.00 10.35 H new ATOM 0 HG SER A 4 1.130 -4.004 10.263 1.00 9.61 H new ATOM 61 N VAL A 5 0.512 -4.532 5.257 1.00 6.59 N ATOM 62 CA VAL A 5 0.624 -5.807 4.476 1.00 6.22 C ATOM 63 C VAL A 5 0.015 -5.574 3.088 1.00 4.58 C ATOM 64 O VAL A 5 0.617 -5.870 2.072 1.00 5.38 O ATOM 65 CB VAL A 5 -0.134 -6.956 5.172 1.00 8.20 C ATOM 66 CG1 VAL A 5 0.857 -7.841 5.934 1.00 9.30 C ATOM 67 CG2 VAL A 5 -1.178 -6.401 6.152 1.00 10.40 C ATOM 0 H VAL A 5 -0.023 -3.799 4.790 1.00 6.59 H new ATOM 0 HA VAL A 5 1.675 -6.088 4.403 1.00 6.22 H new ATOM 0 HB VAL A 5 -0.645 -7.545 4.410 1.00 8.20 H new ATOM 0 HG11 VAL A 5 0.318 -8.652 6.425 1.00 9.30 H new ATOM 0 HG12 VAL A 5 1.583 -8.258 5.236 1.00 9.30 H new ATOM 0 HG13 VAL A 5 1.376 -7.244 6.684 1.00 9.30 H new ATOM 0 HG21 VAL A 5 -1.702 -7.228 6.632 1.00 10.40 H new ATOM 0 HG22 VAL A 5 -0.680 -5.797 6.911 1.00 10.40 H new ATOM 0 HG23 VAL A 5 -1.894 -5.784 5.610 1.00 10.40 H new ATOM 77 N CYS A 6 -1.181 -5.033 3.059 1.00 2.73 N ATOM 78 CA CYS A 6 -1.881 -4.744 1.779 1.00 2.27 C ATOM 79 C CYS A 6 -3.069 -3.825 2.071 1.00 1.54 C ATOM 80 O CYS A 6 -3.978 -4.184 2.799 1.00 2.69 O ATOM 81 CB CYS A 6 -2.369 -6.050 1.169 1.00 2.08 C ATOM 82 SG CYS A 6 -3.394 -5.705 -0.283 1.00 4.08 S ATOM 0 H CYS A 6 -1.708 -4.776 3.893 1.00 2.73 H new ATOM 0 HA CYS A 6 -1.205 -4.256 1.077 1.00 2.27 H new ATOM 0 HB2 CYS A 6 -1.518 -6.670 0.886 1.00 2.08 H new ATOM 0 HB3 CYS A 6 -2.943 -6.613 1.905 1.00 2.08 H new ATOM 0 HG CYS A 6 -3.805 -6.825 -0.800 1.00 4.08 H new ATOM 88 N VAL A 7 -3.056 -2.636 1.522 1.00 0.43 N ATOM 89 CA VAL A 7 -4.168 -1.672 1.780 1.00 1.43 C ATOM 90 C VAL A 7 -4.713 -1.122 0.454 1.00 0.72 C ATOM 91 O VAL A 7 -5.833 -1.413 0.076 1.00 1.14 O ATOM 92 CB VAL A 7 -3.665 -0.524 2.691 1.00 2.73 C ATOM 93 CG1 VAL A 7 -2.145 -0.365 2.559 1.00 3.25 C ATOM 94 CG2 VAL A 7 -4.343 0.799 2.311 1.00 4.00 C ATOM 0 H VAL A 7 -2.321 -2.291 0.905 1.00 0.43 H new ATOM 0 HA VAL A 7 -4.981 -2.189 2.290 1.00 1.43 H new ATOM 0 HB VAL A 7 -3.916 -0.776 3.721 1.00 2.73 H new ATOM 0 HG11 VAL A 7 -1.806 0.445 3.205 1.00 3.25 H new ATOM 0 HG12 VAL A 7 -1.655 -1.293 2.854 1.00 3.25 H new ATOM 0 HG13 VAL A 7 -1.892 -0.134 1.524 1.00 3.25 H new ATOM 0 HG21 VAL A 7 -3.978 1.595 2.961 1.00 4.00 H new ATOM 0 HG22 VAL A 7 -4.111 1.042 1.274 1.00 4.00 H new ATOM 0 HG23 VAL A 7 -5.422 0.701 2.428 1.00 4.00 H new ATOM 104 N SER A 8 -3.939 -0.327 -0.248 1.00 0.81 N ATOM 105 CA SER A 8 -4.422 0.246 -1.541 1.00 1.64 C ATOM 106 C SER A 8 -3.825 -0.531 -2.720 1.00 0.62 C ATOM 107 O SER A 8 -3.780 -0.034 -3.833 1.00 0.17 O ATOM 108 CB SER A 8 -4.018 1.720 -1.636 1.00 3.05 C ATOM 109 OG SER A 8 -4.678 2.454 -0.614 1.00 1.95 O ATOM 0 H SER A 8 -2.994 -0.052 0.021 1.00 0.81 H new ATOM 0 HA SER A 8 -5.508 0.166 -1.579 1.00 1.64 H new ATOM 0 HB2 SER A 8 -2.938 1.820 -1.532 1.00 3.05 H new ATOM 0 HB3 SER A 8 -4.282 2.119 -2.615 1.00 3.05 H new ATOM 0 HG SER A 8 -4.549 3.414 -0.765 1.00 1.95 H new ATOM 115 N SER A 9 -3.389 -1.755 -2.497 1.00 0.50 N ATOM 116 CA SER A 9 -2.822 -2.562 -3.625 1.00 0.94 C ATOM 117 C SER A 9 -3.906 -2.689 -4.703 1.00 1.58 C ATOM 118 O SER A 9 -3.652 -2.489 -5.876 1.00 2.80 O ATOM 119 CB SER A 9 -2.402 -3.949 -3.115 1.00 1.30 C ATOM 120 OG SER A 9 -2.403 -4.884 -4.189 1.00 2.76 O ATOM 0 H SER A 9 -3.402 -2.223 -1.591 1.00 0.50 H new ATOM 0 HA SER A 9 -1.939 -2.076 -4.040 1.00 0.94 H new ATOM 0 HB2 SER A 9 -1.409 -3.896 -2.669 1.00 1.30 H new ATOM 0 HB3 SER A 9 -3.085 -4.280 -2.333 1.00 1.30 H new ATOM 0 HG SER A 9 -2.133 -5.765 -3.856 1.00 2.76 H new ATOM 126 N TYR A 10 -5.120 -2.980 -4.296 1.00 0.98 N ATOM 127 CA TYR A 10 -6.246 -3.079 -5.268 1.00 1.63 C ATOM 128 C TYR A 10 -7.589 -2.883 -4.546 1.00 0.93 C ATOM 129 O TYR A 10 -8.627 -3.329 -5.006 1.00 2.97 O ATOM 130 CB TYR A 10 -6.233 -4.435 -5.967 1.00 3.39 C ATOM 131 CG TYR A 10 -7.257 -4.400 -7.082 1.00 4.77 C ATOM 132 CD1 TYR A 10 -7.177 -3.408 -8.069 1.00 5.36 C ATOM 133 CD2 TYR A 10 -8.306 -5.325 -7.104 1.00 5.72 C ATOM 134 CE1 TYR A 10 -8.140 -3.346 -9.081 1.00 6.76 C ATOM 135 CE2 TYR A 10 -9.274 -5.261 -8.115 1.00 6.98 C ATOM 136 CZ TYR A 10 -9.191 -4.272 -9.104 1.00 7.47 C ATOM 137 OH TYR A 10 -10.145 -4.209 -10.099 1.00 8.82 O ATOM 0 H TYR A 10 -5.376 -3.154 -3.324 1.00 0.98 H new ATOM 0 HA TYR A 10 -6.122 -2.296 -6.016 1.00 1.63 H new ATOM 0 HB2 TYR A 10 -5.242 -4.647 -6.367 1.00 3.39 H new ATOM 0 HB3 TYR A 10 -6.468 -5.230 -5.259 1.00 3.39 H new ATOM 0 HD1 TYR A 10 -6.370 -2.690 -8.048 1.00 5.36 H new ATOM 0 HD2 TYR A 10 -8.370 -6.088 -6.342 1.00 5.72 H new ATOM 0 HE1 TYR A 10 -8.074 -2.585 -9.844 1.00 6.76 H new ATOM 0 HE2 TYR A 10 -10.085 -5.974 -8.132 1.00 6.98 H new ATOM 0 HH TYR A 10 -10.802 -4.924 -9.968 1.00 8.82 H new ATOM 147 N ARG A 11 -7.586 -2.196 -3.435 1.00 1.11 N ATOM 148 CA ARG A 11 -8.854 -1.943 -2.697 1.00 0.46 C ATOM 149 C ARG A 11 -9.556 -0.729 -3.336 1.00 2.02 C ATOM 150 O ARG A 11 -10.004 0.179 -2.654 1.00 1.87 O ATOM 151 CB ARG A 11 -8.516 -1.662 -1.227 1.00 3.33 C ATOM 152 CG ARG A 11 -9.772 -1.795 -0.368 1.00 4.51 C ATOM 153 CD ARG A 11 -9.589 -1.016 0.938 1.00 6.54 C ATOM 154 NE ARG A 11 -9.329 0.423 0.638 1.00 7.25 N ATOM 155 CZ ARG A 11 -8.246 1.000 1.090 1.00 8.08 C ATOM 156 NH1 ARG A 11 -8.153 1.318 2.356 1.00 9.21 N ATOM 157 NH2 ARG A 11 -7.258 1.265 0.275 1.00 8.24 N ATOM 0 H ARG A 11 -6.752 -1.797 -3.005 1.00 1.11 H new ATOM 0 HA ARG A 11 -9.518 -2.806 -2.748 1.00 0.46 H new ATOM 0 HB2 ARG A 11 -7.753 -2.359 -0.881 1.00 3.33 H new ATOM 0 HB3 ARG A 11 -8.101 -0.659 -1.126 1.00 3.33 H new ATOM 0 HG2 ARG A 11 -10.638 -1.415 -0.911 1.00 4.51 H new ATOM 0 HG3 ARG A 11 -9.967 -2.845 -0.152 1.00 4.51 H new ATOM 0 HD2 ARG A 11 -10.481 -1.112 1.557 1.00 6.54 H new ATOM 0 HD3 ARG A 11 -8.759 -1.434 1.508 1.00 6.54 H new ATOM 0 HE ARG A 11 -9.996 0.956 0.080 1.00 7.25 H new ATOM 0 HH11 ARG A 11 -8.925 1.116 2.991 1.00 9.21 H new ATOM 0 HH12 ARG A 11 -7.308 1.768 2.708 1.00 9.21 H new ATOM 0 HH21 ARG A 11 -7.332 1.022 -0.713 1.00 8.24 H new ATOM 0 HH22 ARG A 11 -6.413 1.715 0.627 1.00 8.24 H new ATOM 171 N GLY A 12 -9.637 -0.713 -4.652 1.00 4.37 N ATOM 172 CA GLY A 12 -10.281 0.422 -5.379 1.00 6.88 C ATOM 173 C GLY A 12 -9.603 1.743 -4.992 1.00 7.71 C ATOM 174 O GLY A 12 -10.224 2.790 -4.982 1.00 7.61 O ATOM 0 H GLY A 12 -9.277 -1.452 -5.256 1.00 4.37 H new ATOM 0 HA2 GLY A 12 -10.205 0.266 -6.455 1.00 6.88 H new ATOM 0 HA3 GLY A 12 -11.343 0.464 -5.137 1.00 6.88 H new ATOM 178 N ARG A 13 -8.331 1.688 -4.673 1.00 8.52 N ATOM 179 CA ARG A 13 -7.577 2.920 -4.276 1.00 9.34 C ATOM 180 C ARG A 13 -6.096 2.762 -4.654 1.00 11.09 C ATOM 181 O ARG A 13 -5.666 1.705 -5.083 1.00 11.79 O ATOM 182 CB ARG A 13 -7.696 3.121 -2.762 1.00 9.27 C ATOM 183 CG ARG A 13 -9.017 3.818 -2.438 1.00 9.50 C ATOM 184 CD ARG A 13 -8.825 4.756 -1.242 1.00 10.36 C ATOM 185 NE ARG A 13 -8.984 3.987 0.027 1.00 12.02 N ATOM 186 CZ ARG A 13 -8.393 4.395 1.119 1.00 13.10 C ATOM 187 NH1 ARG A 13 -7.089 4.332 1.220 1.00 14.39 N ATOM 188 NH2 ARG A 13 -9.104 4.864 2.111 1.00 13.16 N ATOM 0 H ARG A 13 -7.777 0.831 -4.671 1.00 8.52 H new ATOM 0 HA ARG A 13 -7.993 3.783 -4.795 1.00 9.34 H new ATOM 0 HB2 ARG A 13 -7.647 2.159 -2.253 1.00 9.27 H new ATOM 0 HB3 ARG A 13 -6.860 3.718 -2.398 1.00 9.27 H new ATOM 0 HG2 ARG A 13 -9.363 4.383 -3.304 1.00 9.50 H new ATOM 0 HG3 ARG A 13 -9.784 3.078 -2.212 1.00 9.50 H new ATOM 0 HD2 ARG A 13 -7.836 5.213 -1.281 1.00 10.36 H new ATOM 0 HD3 ARG A 13 -9.553 5.566 -1.282 1.00 10.36 H new ATOM 0 HE ARG A 13 -9.555 3.142 0.042 1.00 12.02 H new ATOM 0 HH11 ARG A 13 -6.535 3.965 0.447 1.00 14.39 H new ATOM 0 HH12 ARG A 13 -6.628 4.650 2.072 1.00 14.39 H new ATOM 0 HH21 ARG A 13 -10.120 4.911 2.033 1.00 13.16 H new ATOM 0 HH22 ARG A 13 -8.643 5.182 2.963 1.00 13.16 H new ATOM 202 N LYS A 14 -5.313 3.807 -4.495 1.00 11.92 N ATOM 203 CA LYS A 14 -3.862 3.722 -4.844 1.00 13.67 C ATOM 204 C LYS A 14 -3.028 4.612 -3.902 1.00 13.45 C ATOM 205 O LYS A 14 -1.988 5.124 -4.281 1.00 15.42 O ATOM 206 CB LYS A 14 -3.666 4.169 -6.299 1.00 14.71 C ATOM 207 CG LYS A 14 -2.861 3.109 -7.058 1.00 16.03 C ATOM 208 CD LYS A 14 -3.816 2.125 -7.741 1.00 16.26 C ATOM 209 CE LYS A 14 -3.658 0.734 -7.119 1.00 16.00 C ATOM 210 NZ LYS A 14 -2.755 -0.096 -7.969 1.00 13.20 N ATOM 0 H LYS A 14 -5.619 4.712 -4.139 1.00 11.92 H new ATOM 0 HA LYS A 14 -3.526 2.691 -4.729 1.00 13.67 H new ATOM 0 HB2 LYS A 14 -4.634 4.317 -6.778 1.00 14.71 H new ATOM 0 HB3 LYS A 14 -3.145 5.126 -6.329 1.00 14.71 H new ATOM 0 HG2 LYS A 14 -2.223 3.587 -7.802 1.00 16.03 H new ATOM 0 HG3 LYS A 14 -2.205 2.576 -6.370 1.00 16.03 H new ATOM 0 HD2 LYS A 14 -4.845 2.468 -7.632 1.00 16.26 H new ATOM 0 HD3 LYS A 14 -3.606 2.082 -8.810 1.00 16.26 H new ATOM 0 HE2 LYS A 14 -3.249 0.819 -6.112 1.00 16.00 H new ATOM 0 HE3 LYS A 14 -4.632 0.253 -7.028 1.00 16.00 H new ATOM 0 HZ1 LYS A 14 -3.286 -0.903 -8.355 1.00 13.20 H new ATOM 0 HZ2 LYS A 14 -2.387 0.482 -8.751 1.00 13.20 H new ATOM 0 HZ3 LYS A 14 -1.962 -0.446 -7.394 1.00 13.20 H new ATOM 224 N SER A 15 -3.463 4.786 -2.672 1.00 11.05 N ATOM 225 CA SER A 15 -2.687 5.628 -1.706 1.00 10.62 C ATOM 226 C SER A 15 -1.596 4.763 -1.061 1.00 8.99 C ATOM 227 O SER A 15 -0.418 4.977 -1.284 1.00 9.61 O ATOM 228 CB SER A 15 -3.622 6.191 -0.625 1.00 9.94 C ATOM 229 OG SER A 15 -4.466 5.159 -0.127 1.00 9.34 O ATOM 0 H SER A 15 -4.321 4.381 -2.298 1.00 11.05 H new ATOM 0 HA SER A 15 -2.229 6.464 -2.234 1.00 10.62 H new ATOM 0 HB2 SER A 15 -3.036 6.617 0.189 1.00 9.94 H new ATOM 0 HB3 SER A 15 -4.226 6.998 -1.039 1.00 9.94 H new ATOM 0 HG SER A 15 -4.819 5.420 0.749 1.00 9.34 H new ATOM 235 N GLY A 16 -1.984 3.776 -0.285 1.00 7.36 N ATOM 236 CA GLY A 16 -0.989 2.870 0.359 1.00 6.69 C ATOM 237 C GLY A 16 -0.715 1.709 -0.592 1.00 8.51 C ATOM 238 O GLY A 16 -1.355 0.679 -0.519 1.00 8.11 O ATOM 0 H GLY A 16 -2.958 3.561 -0.071 1.00 7.36 H new ATOM 0 HA2 GLY A 16 -0.067 3.410 0.575 1.00 6.69 H new ATOM 0 HA3 GLY A 16 -1.372 2.500 1.310 1.00 6.69 H new ATOM 242 N ASN A 17 0.217 1.879 -1.498 1.00 10.79 N ATOM 243 CA ASN A 17 0.527 0.800 -2.477 1.00 12.84 C ATOM 244 C ASN A 17 1.727 1.213 -3.341 1.00 15.35 C ATOM 245 O ASN A 17 1.563 1.709 -4.444 1.00 16.56 O ATOM 246 CB ASN A 17 -0.709 0.569 -3.369 1.00 12.58 C ATOM 247 CG ASN A 17 -0.402 -0.396 -4.519 1.00 14.66 C ATOM 248 OD1 ASN A 17 -1.110 -0.412 -5.506 1.00 15.07 O ATOM 249 ND2 ASN A 17 0.617 -1.202 -4.451 1.00 16.19 N ATOM 0 H ASN A 17 0.777 2.725 -1.599 1.00 10.79 H new ATOM 0 HA ASN A 17 0.776 -0.120 -1.949 1.00 12.84 H new ATOM 0 HB2 ASN A 17 -1.524 0.169 -2.766 1.00 12.58 H new ATOM 0 HB3 ASN A 17 -1.049 1.522 -3.774 1.00 12.58 H new ATOM 0 HD21 ASN A 17 0.815 -1.840 -5.222 1.00 16.19 H new ATOM 0 HD22 ASN A 17 1.218 -1.196 -3.627 1.00 16.19 H new ATOM 256 N LYS A 18 2.934 0.998 -2.863 1.00 16.39 N ATOM 257 CA LYS A 18 4.130 1.362 -3.697 1.00 18.95 C ATOM 258 C LYS A 18 4.184 0.388 -4.894 1.00 19.51 C ATOM 259 O LYS A 18 3.325 -0.475 -5.007 1.00 20.07 O ATOM 260 CB LYS A 18 5.402 1.277 -2.812 1.00 20.14 C ATOM 261 CG LYS A 18 6.192 -0.027 -3.035 1.00 20.40 C ATOM 262 CD LYS A 18 5.739 -1.095 -2.045 1.00 22.57 C ATOM 263 CE LYS A 18 4.456 -1.752 -2.559 1.00 21.37 C ATOM 264 NZ LYS A 18 4.630 -3.233 -2.656 1.00 22.83 N ATOM 0 H LYS A 18 3.141 0.594 -1.950 1.00 16.39 H new ATOM 0 HA LYS A 18 4.066 2.380 -4.081 1.00 18.95 H new ATOM 0 HB2 LYS A 18 6.047 2.129 -3.026 1.00 20.14 H new ATOM 0 HB3 LYS A 18 5.116 1.349 -1.763 1.00 20.14 H new ATOM 0 HG2 LYS A 18 6.043 -0.381 -4.055 1.00 20.40 H new ATOM 0 HG3 LYS A 18 7.259 0.161 -2.915 1.00 20.40 H new ATOM 0 HD2 LYS A 18 6.520 -1.845 -1.920 1.00 22.57 H new ATOM 0 HD3 LYS A 18 5.565 -0.649 -1.066 1.00 22.57 H new ATOM 0 HE2 LYS A 18 3.628 -1.520 -1.889 1.00 21.37 H new ATOM 0 HE3 LYS A 18 4.198 -1.345 -3.537 1.00 21.37 H new ATOM 0 HZ1 LYS A 18 4.520 -3.531 -3.646 1.00 22.83 H new ATOM 0 HZ2 LYS A 18 5.579 -3.494 -2.319 1.00 22.83 H new ATOM 0 HZ3 LYS A 18 3.912 -3.706 -2.071 1.00 22.83 H new ATOM 278 N PRO A 19 5.184 0.516 -5.744 1.00 19.41 N ATOM 279 CA PRO A 19 5.233 -0.473 -6.858 1.00 19.96 C ATOM 280 C PRO A 19 5.292 -1.887 -6.284 1.00 19.83 C ATOM 281 O PRO A 19 5.702 -2.055 -5.154 1.00 18.59 O ATOM 282 CB PRO A 19 6.525 -0.167 -7.614 1.00 20.27 C ATOM 283 CG PRO A 19 7.413 0.618 -6.639 1.00 19.88 C ATOM 284 CD PRO A 19 6.460 1.279 -5.633 1.00 19.35 C ATOM 0 HA PRO A 19 4.358 -0.409 -7.504 1.00 19.96 H new ATOM 0 HB2 PRO A 19 7.016 -1.086 -7.935 1.00 20.27 H new ATOM 0 HB3 PRO A 19 6.322 0.416 -8.512 1.00 20.27 H new ATOM 0 HG2 PRO A 19 8.116 -0.044 -6.133 1.00 19.88 H new ATOM 0 HG3 PRO A 19 8.004 1.367 -7.166 1.00 19.88 H new ATOM 0 HD2 PRO A 19 6.861 1.231 -4.621 1.00 19.35 H new ATOM 0 HD3 PRO A 19 6.310 2.333 -5.867 1.00 19.35 H new ATOM 292 N PRO A 20 4.902 -2.863 -7.079 1.00 21.18 N ATOM 293 CA PRO A 20 4.981 -4.248 -6.558 1.00 20.98 C ATOM 294 C PRO A 20 6.443 -4.523 -6.219 1.00 18.28 C ATOM 295 O PRO A 20 7.227 -4.963 -7.043 1.00 16.59 O ATOM 296 CB PRO A 20 4.518 -5.131 -7.698 1.00 23.41 C ATOM 297 CG PRO A 20 4.743 -4.316 -8.981 1.00 24.39 C ATOM 298 CD PRO A 20 4.805 -2.837 -8.559 1.00 23.26 C ATOM 0 HA PRO A 20 4.376 -4.421 -5.668 1.00 20.98 H new ATOM 0 HB2 PRO A 20 5.082 -6.063 -7.724 1.00 23.41 H new ATOM 0 HB3 PRO A 20 3.467 -5.397 -7.584 1.00 23.41 H new ATOM 0 HG2 PRO A 20 5.667 -4.617 -9.474 1.00 24.39 H new ATOM 0 HG3 PRO A 20 3.934 -4.482 -9.692 1.00 24.39 H new ATOM 0 HD2 PRO A 20 5.666 -2.336 -9.002 1.00 23.26 H new ATOM 0 HD3 PRO A 20 3.918 -2.296 -8.887 1.00 23.26 H new ATOM 306 N SER A 21 6.812 -4.192 -5.023 1.00 18.11 N ATOM 307 CA SER A 21 8.227 -4.338 -4.597 1.00 15.85 C ATOM 308 C SER A 21 8.313 -4.858 -3.149 1.00 16.18 C ATOM 309 O SER A 21 8.691 -5.991 -2.911 1.00 16.50 O ATOM 310 CB SER A 21 8.910 -2.969 -4.690 1.00 15.63 C ATOM 311 OG SER A 21 10.311 -3.126 -4.497 1.00 13.91 O ATOM 0 H SER A 21 6.186 -3.820 -4.309 1.00 18.11 H new ATOM 0 HA SER A 21 8.724 -5.057 -5.248 1.00 15.85 H new ATOM 0 HB2 SER A 21 8.714 -2.518 -5.663 1.00 15.63 H new ATOM 0 HB3 SER A 21 8.501 -2.294 -3.938 1.00 15.63 H new ATOM 0 HG SER A 21 10.750 -2.252 -4.558 1.00 13.91 H new ATOM 317 N LYS A 22 7.988 -4.018 -2.184 1.00 16.29 N ATOM 318 CA LYS A 22 8.070 -4.424 -0.742 1.00 17.01 C ATOM 319 C LYS A 22 6.673 -4.558 -0.129 1.00 15.58 C ATOM 320 O LYS A 22 6.190 -5.655 0.086 1.00 16.06 O ATOM 321 CB LYS A 22 8.860 -3.359 0.033 1.00 18.60 C ATOM 322 CG LYS A 22 10.304 -3.827 0.229 1.00 20.16 C ATOM 323 CD LYS A 22 11.130 -2.699 0.852 1.00 21.85 C ATOM 324 CE LYS A 22 10.837 -2.613 2.353 1.00 22.17 C ATOM 325 NZ LYS A 22 11.004 -1.206 2.816 1.00 23.00 N ATOM 0 H LYS A 22 7.668 -3.062 -2.339 1.00 16.29 H new ATOM 0 HA LYS A 22 8.569 -5.391 -0.680 1.00 17.01 H new ATOM 0 HB2 LYS A 22 8.845 -2.414 -0.510 1.00 18.60 H new ATOM 0 HB3 LYS A 22 8.392 -3.178 1.001 1.00 18.60 H new ATOM 0 HG2 LYS A 22 10.328 -4.707 0.872 1.00 20.16 H new ATOM 0 HG3 LYS A 22 10.735 -4.121 -0.728 1.00 20.16 H new ATOM 0 HD2 LYS A 22 12.192 -2.880 0.689 1.00 21.85 H new ATOM 0 HD3 LYS A 22 10.891 -1.751 0.370 1.00 21.85 H new ATOM 0 HE2 LYS A 22 9.822 -2.955 2.556 1.00 22.17 H new ATOM 0 HE3 LYS A 22 11.511 -3.270 2.903 1.00 22.17 H new ATOM 0 HZ1 LYS A 22 10.805 -1.150 3.835 1.00 23.00 H new ATOM 0 HZ2 LYS A 22 11.980 -0.895 2.637 1.00 23.00 H new ATOM 0 HZ3 LYS A 22 10.344 -0.590 2.300 1.00 23.00 H new ATOM 339 N THR A 23 6.041 -3.454 0.189 1.00 14.20 N ATOM 340 CA THR A 23 4.693 -3.511 0.830 1.00 12.95 C ATOM 341 C THR A 23 3.774 -2.464 0.217 1.00 11.55 C ATOM 342 O THR A 23 4.094 -1.289 0.199 1.00 10.67 O ATOM 343 CB THR A 23 4.818 -3.219 2.327 1.00 14.62 C ATOM 344 OG1 THR A 23 6.167 -2.908 2.665 1.00 13.95 O ATOM 345 CG2 THR A 23 4.371 -4.450 3.115 1.00 15.97 C ATOM 0 H THR A 23 6.403 -2.514 0.031 1.00 14.20 H new ATOM 0 HA THR A 23 4.280 -4.507 0.671 1.00 12.95 H new ATOM 0 HB THR A 23 4.189 -2.364 2.575 1.00 14.62 H new ATOM 0 HG1 THR A 23 6.258 -2.862 3.640 1.00 13.95 H new ATOM 0 HG21 THR A 23 4.457 -4.249 4.183 1.00 15.97 H new ATOM 0 HG22 THR A 23 3.334 -4.681 2.872 1.00 15.97 H new ATOM 0 HG23 THR A 23 5.003 -5.299 2.853 1.00 15.97 H new ATOM 353 N CYS A 24 2.625 -2.873 -0.268 1.00 11.70 N ATOM 354 CA CYS A 24 1.682 -1.901 -0.875 1.00 10.62 C ATOM 355 C CYS A 24 0.989 -1.117 0.244 1.00 10.02 C ATOM 356 O CYS A 24 -0.168 -1.329 0.560 1.00 10.05 O ATOM 357 CB CYS A 24 0.694 -2.670 -1.753 1.00 11.86 C ATOM 358 SG CYS A 24 -0.180 -3.905 -0.766 1.00 11.05 S ATOM 0 H CYS A 24 2.306 -3.842 -0.266 1.00 11.70 H new ATOM 0 HA CYS A 24 2.199 -1.179 -1.507 1.00 10.62 H new ATOM 0 HB2 CYS A 24 -0.020 -1.979 -2.202 1.00 11.86 H new ATOM 0 HB3 CYS A 24 1.225 -3.156 -2.572 1.00 11.86 H new ATOM 0 HG CYS A 24 -0.128 -5.057 -1.367 1.00 11.05 H new ATOM 364 N LEU A 25 1.733 -0.222 0.861 1.00 9.49 N ATOM 365 CA LEU A 25 1.198 0.601 1.989 1.00 8.87 C ATOM 366 C LEU A 25 2.107 1.835 2.192 1.00 8.32 C ATOM 367 O LEU A 25 3.322 1.735 2.149 1.00 6.35 O ATOM 368 CB LEU A 25 1.130 -0.266 3.268 1.00 8.74 C ATOM 369 CG LEU A 25 2.055 -1.488 3.145 1.00 6.87 C ATOM 370 CD1 LEU A 25 2.741 -1.751 4.483 1.00 7.07 C ATOM 371 CD2 LEU A 25 1.235 -2.720 2.753 1.00 5.30 C ATOM 0 H LEU A 25 2.705 -0.028 0.622 1.00 9.49 H new ATOM 0 HA LEU A 25 0.191 0.950 1.761 1.00 8.87 H new ATOM 0 HB2 LEU A 25 1.420 0.330 4.133 1.00 8.74 H new ATOM 0 HB3 LEU A 25 0.105 -0.595 3.436 1.00 8.74 H new ATOM 0 HG LEU A 25 2.806 -1.289 2.380 1.00 6.87 H new ATOM 0 HD11 LEU A 25 3.396 -2.618 4.392 1.00 7.07 H new ATOM 0 HD12 LEU A 25 3.330 -0.879 4.767 1.00 7.07 H new ATOM 0 HD13 LEU A 25 1.987 -1.944 5.246 1.00 7.07 H new ATOM 0 HD21 LEU A 25 1.894 -3.584 2.667 1.00 5.30 H new ATOM 0 HD22 LEU A 25 0.481 -2.913 3.516 1.00 5.30 H new ATOM 0 HD23 LEU A 25 0.745 -2.541 1.796 1.00 5.30 H new ATOM 383 N LYS A 26 1.514 3.004 2.378 1.00 10.10 N ATOM 384 CA LYS A 26 2.311 4.280 2.536 1.00 9.75 C ATOM 385 C LYS A 26 3.311 4.173 3.691 1.00 11.17 C ATOM 386 O LYS A 26 4.359 4.794 3.675 1.00 11.02 O ATOM 387 CB LYS A 26 1.350 5.441 2.829 1.00 10.74 C ATOM 388 CG LYS A 26 0.653 5.884 1.539 1.00 11.66 C ATOM 389 CD LYS A 26 1.273 7.192 1.040 1.00 9.68 C ATOM 390 CE LYS A 26 2.572 6.891 0.290 1.00 10.77 C ATOM 391 NZ LYS A 26 3.313 8.161 0.042 1.00 9.25 N ATOM 0 H LYS A 26 0.503 3.129 2.427 1.00 10.10 H new ATOM 0 HA LYS A 26 2.861 4.453 1.611 1.00 9.75 H new ATOM 0 HB2 LYS A 26 0.608 5.132 3.565 1.00 10.74 H new ATOM 0 HB3 LYS A 26 1.899 6.278 3.261 1.00 10.74 H new ATOM 0 HG2 LYS A 26 0.751 5.110 0.777 1.00 11.66 H new ATOM 0 HG3 LYS A 26 -0.413 6.021 1.719 1.00 11.66 H new ATOM 0 HD2 LYS A 26 0.574 7.710 0.384 1.00 9.68 H new ATOM 0 HD3 LYS A 26 1.472 7.856 1.881 1.00 9.68 H new ATOM 0 HE2 LYS A 26 3.189 6.206 0.872 1.00 10.77 H new ATOM 0 HE3 LYS A 26 2.351 6.396 -0.656 1.00 10.77 H new ATOM 0 HZ1 LYS A 26 4.196 7.954 -0.468 1.00 9.25 H new ATOM 0 HZ2 LYS A 26 2.725 8.800 -0.530 1.00 9.25 H new ATOM 0 HZ3 LYS A 26 3.536 8.616 0.950 1.00 9.25 H new ATOM 405 N GLU A 27 2.987 3.396 4.684 1.00 12.78 N ATOM 406 CA GLU A 27 3.883 3.216 5.864 1.00 14.52 C ATOM 407 C GLU A 27 5.276 2.714 5.437 1.00 14.45 C ATOM 408 O GLU A 27 6.255 2.952 6.122 1.00 14.05 O ATOM 409 CB GLU A 27 3.248 2.164 6.771 1.00 16.35 C ATOM 410 CG GLU A 27 3.146 0.832 6.005 1.00 16.34 C ATOM 411 CD GLU A 27 3.847 -0.268 6.812 1.00 18.11 C ATOM 412 OE1 GLU A 27 3.223 -0.808 7.708 1.00 17.53 O ATOM 413 OE2 GLU A 27 4.999 -0.547 6.520 1.00 20.06 O ATOM 0 H GLU A 27 2.118 2.864 4.730 1.00 12.78 H new ATOM 0 HA GLU A 27 4.003 4.173 6.371 1.00 14.52 H new ATOM 0 HB2 GLU A 27 3.847 2.034 7.672 1.00 16.35 H new ATOM 0 HB3 GLU A 27 2.258 2.491 7.090 1.00 16.35 H new ATOM 0 HG2 GLU A 27 2.100 0.571 5.843 1.00 16.34 H new ATOM 0 HG3 GLU A 27 3.606 0.928 5.022 1.00 16.34 H new ATOM 420 N GLU A 28 5.371 2.010 4.329 1.00 14.88 N ATOM 421 CA GLU A 28 6.692 1.483 3.882 1.00 14.83 C ATOM 422 C GLU A 28 7.142 2.222 2.607 1.00 14.80 C ATOM 423 O GLU A 28 7.251 3.437 2.614 1.00 15.54 O ATOM 424 CB GLU A 28 6.558 -0.025 3.636 1.00 15.38 C ATOM 425 CG GLU A 28 7.918 -0.701 3.842 1.00 15.18 C ATOM 426 CD GLU A 28 7.939 -1.405 5.202 1.00 14.07 C ATOM 427 OE1 GLU A 28 8.244 -0.748 6.185 1.00 13.59 O ATOM 428 OE2 GLU A 28 7.647 -2.590 5.240 1.00 14.28 O ATOM 0 H GLU A 28 4.586 1.781 3.719 1.00 14.88 H new ATOM 0 HA GLU A 28 7.450 1.650 4.647 1.00 14.83 H new ATOM 0 HB2 GLU A 28 5.822 -0.451 4.317 1.00 15.38 H new ATOM 0 HB3 GLU A 28 6.199 -0.208 2.623 1.00 15.38 H new ATOM 0 HG2 GLU A 28 8.102 -1.421 3.045 1.00 15.18 H new ATOM 0 HG3 GLU A 28 8.716 0.040 3.792 1.00 15.18 H new ATOM 435 N MET A 29 7.418 1.519 1.523 1.00 14.26 N ATOM 436 CA MET A 29 7.870 2.203 0.274 1.00 14.34 C ATOM 437 C MET A 29 6.835 3.246 -0.174 1.00 14.48 C ATOM 438 O MET A 29 7.193 4.360 -0.515 1.00 15.04 O ATOM 439 CB MET A 29 8.063 1.164 -0.833 1.00 14.09 C ATOM 440 CG MET A 29 9.363 0.392 -0.597 1.00 14.16 C ATOM 441 SD MET A 29 10.776 1.447 -1.003 1.00 14.07 S ATOM 442 CE MET A 29 11.462 1.566 0.668 1.00 14.17 C ATOM 0 H MET A 29 7.347 0.504 1.457 1.00 14.26 H new ATOM 0 HA MET A 29 8.814 2.711 0.473 1.00 14.34 H new ATOM 0 HB2 MET A 29 7.218 0.475 -0.850 1.00 14.09 H new ATOM 0 HB3 MET A 29 8.093 1.656 -1.805 1.00 14.09 H new ATOM 0 HG2 MET A 29 9.423 0.070 0.443 1.00 14.16 H new ATOM 0 HG3 MET A 29 9.380 -0.508 -1.211 1.00 14.16 H new ATOM 0 HE1 MET A 29 12.145 2.414 0.722 1.00 14.17 H new ATOM 0 HE2 MET A 29 10.653 1.706 1.384 1.00 14.17 H new ATOM 0 HE3 MET A 29 12.002 0.650 0.906 1.00 14.17 H new ATOM 452 N ALA A 30 5.561 2.903 -0.179 1.00 14.00 N ATOM 453 CA ALA A 30 4.514 3.889 -0.614 1.00 14.09 C ATOM 454 C ALA A 30 3.117 3.248 -0.558 1.00 14.06 C ATOM 455 O ALA A 30 2.149 3.984 -0.613 1.00 15.42 O ATOM 456 CB ALA A 30 4.801 4.347 -2.051 1.00 13.81 C ATOM 457 OXT ALA A 30 3.035 2.035 -0.469 1.00 12.85 O ATOM 0 H ALA A 30 5.205 1.988 0.098 1.00 14.00 H new ATOM 0 HA ALA A 30 4.541 4.745 0.060 1.00 14.09 H new ATOM 0 HB1 ALA A 30 4.040 5.062 -2.364 1.00 13.81 H new ATOM 0 HB2 ALA A 30 5.782 4.820 -2.093 1.00 13.81 H new ATOM 0 HB3 ALA A 30 4.785 3.485 -2.718 1.00 13.81 H new TER 463 ALA A 30