USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 238 hydrogens (2 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 6 SER OG : rot -74:sc= 1.25 USER MOD Set 1.2: A 7 LYS NZ :NH3+ -118:sc= 1.16 (180deg=-0.157) USER MOD Set 1.3: A 10 TYR OH : rot 30:sc= 0.936 USER MOD Set 1.4: A 21 ASN :FLIP amide:sc= 0.901 F(o=2.8,f=4.2) USER MOD Single : A 1 VAL N :NH3+ -125:sc= -0.721 (180deg=-1.17) USER MOD Single : A 2 SER OG : rot 35:sc= 0.611 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -105:sc= -2.69! (180deg=-4.91!) USER MOD Single : A 16 GLN :FLIP amide:sc= 0 F(o=-0.87,f=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 148:sc= -0.472! (180deg=-1.86!) USER MOD Single : A 26 ASN : amide:sc= -0.0101 X(o=-0.01,f=0.47) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.665 -0.252 0.251 1.00 1.00 N ATOM 2 CA VAL A 1 2.947 0.321 -0.224 1.00 1.00 C ATOM 3 C VAL A 1 3.868 -0.817 -0.675 1.00 1.00 C ATOM 4 O VAL A 1 4.953 -1.004 -0.156 1.00 1.00 O ATOM 5 CB VAL A 1 3.574 1.182 0.932 1.00 1.00 C ATOM 6 CG1 VAL A 1 3.893 0.351 2.197 1.00 1.00 C ATOM 7 CG2 VAL A 1 4.842 1.934 0.450 1.00 1.00 C ATOM 0 H1 VAL A 1 0.876 0.184 -0.268 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.662 -1.279 0.087 1.00 1.00 H new ATOM 0 H3 VAL A 1 1.556 -0.063 1.268 1.00 1.00 H new ATOM 0 HA VAL A 1 2.795 0.976 -1.082 1.00 1.00 H new ATOM 0 HB VAL A 1 2.814 1.912 1.210 1.00 1.00 H new ATOM 0 HG11 VAL A 1 4.323 1.000 2.960 1.00 1.00 H new ATOM 0 HG12 VAL A 1 2.976 -0.098 2.578 1.00 1.00 H new ATOM 0 HG13 VAL A 1 4.605 -0.435 1.946 1.00 1.00 H new ATOM 0 HG21 VAL A 1 5.252 2.520 1.272 1.00 1.00 H new ATOM 0 HG22 VAL A 1 5.586 1.213 0.112 1.00 1.00 H new ATOM 0 HG23 VAL A 1 4.580 2.598 -0.374 1.00 1.00 H new ATOM 19 N SER A 2 3.385 -1.566 -1.644 1.00 1.00 N ATOM 20 CA SER A 2 4.147 -2.731 -2.203 1.00 1.00 C ATOM 21 C SER A 2 5.636 -2.402 -2.318 1.00 1.00 C ATOM 22 O SER A 2 6.033 -1.531 -3.066 1.00 1.00 O ATOM 23 CB SER A 2 3.555 -3.088 -3.592 1.00 1.00 C ATOM 24 OG SER A 2 3.621 -1.896 -4.366 1.00 1.00 O ATOM 0 H SER A 2 2.475 -1.413 -2.079 1.00 1.00 H new ATOM 0 HA SER A 2 4.053 -3.585 -1.533 1.00 1.00 H new ATOM 0 HB2 SER A 2 4.122 -3.891 -4.063 1.00 1.00 H new ATOM 0 HB3 SER A 2 2.526 -3.436 -3.500 1.00 1.00 H new ATOM 0 HG SER A 2 4.427 -1.393 -4.124 1.00 1.00 H new ATOM 30 N CYS A 3 6.401 -3.133 -1.547 1.00 1.00 N ATOM 31 CA CYS A 3 7.889 -2.915 -1.542 1.00 1.00 C ATOM 32 C CYS A 3 8.643 -4.169 -1.994 1.00 1.00 C ATOM 33 O CYS A 3 8.036 -5.101 -2.481 1.00 1.00 O ATOM 34 CB CYS A 3 8.247 -2.513 -0.121 1.00 1.00 C ATOM 35 SG CYS A 3 7.643 -3.708 1.071 1.00 1.00 S ATOM 0 H CYS A 3 6.067 -3.868 -0.923 1.00 1.00 H new ATOM 0 HA CYS A 3 8.179 -2.138 -2.249 1.00 1.00 H new ATOM 0 HB2 CYS A 3 9.329 -2.421 -0.029 1.00 1.00 H new ATOM 0 HB3 CYS A 3 7.824 -1.533 0.099 1.00 1.00 H new ATOM 40 N THR A 4 9.943 -4.162 -1.823 1.00 1.00 N ATOM 41 CA THR A 4 10.771 -5.343 -2.234 1.00 1.00 C ATOM 42 C THR A 4 11.445 -5.971 -1.014 1.00 1.00 C ATOM 43 O THR A 4 11.429 -7.176 -0.851 1.00 1.00 O ATOM 44 CB THR A 4 11.826 -4.861 -3.253 1.00 1.00 C ATOM 45 OG1 THR A 4 11.085 -4.282 -4.320 1.00 1.00 O ATOM 46 CG2 THR A 4 12.561 -6.045 -3.907 1.00 1.00 C ATOM 0 H THR A 4 10.469 -3.389 -1.416 1.00 1.00 H new ATOM 0 HA THR A 4 10.138 -6.105 -2.690 1.00 1.00 H new ATOM 0 HB THR A 4 12.535 -4.203 -2.751 1.00 1.00 H new ATOM 0 HG1 THR A 4 11.702 -3.952 -5.006 1.00 1.00 H new ATOM 0 HG21 THR A 4 13.296 -5.669 -4.618 1.00 1.00 H new ATOM 0 HG22 THR A 4 13.066 -6.629 -3.138 1.00 1.00 H new ATOM 0 HG23 THR A 4 11.842 -6.677 -4.428 1.00 1.00 H new ATOM 54 N GLY A 5 12.018 -5.125 -0.199 1.00 1.00 N ATOM 55 CA GLY A 5 12.718 -5.591 1.025 1.00 1.00 C ATOM 56 C GLY A 5 12.570 -4.583 2.166 1.00 1.00 C ATOM 57 O GLY A 5 11.978 -3.531 2.005 1.00 1.00 O ATOM 0 H GLY A 5 12.028 -4.114 -0.336 1.00 1.00 H new ATOM 0 HA2 GLY A 5 12.313 -6.555 1.333 1.00 1.00 H new ATOM 0 HA3 GLY A 5 13.775 -5.744 0.806 1.00 1.00 H new ATOM 61 N SER A 6 13.124 -4.931 3.301 1.00 1.00 N ATOM 62 CA SER A 6 13.049 -4.023 4.484 1.00 1.00 C ATOM 63 C SER A 6 13.898 -2.803 4.098 1.00 1.00 C ATOM 64 O SER A 6 13.523 -1.674 4.345 1.00 1.00 O ATOM 65 CB SER A 6 13.634 -4.751 5.707 1.00 1.00 C ATOM 66 OG SER A 6 13.473 -3.830 6.776 1.00 1.00 O ATOM 0 H SER A 6 13.625 -5.805 3.458 1.00 1.00 H new ATOM 0 HA SER A 6 12.032 -3.726 4.741 1.00 1.00 H new ATOM 0 HB2 SER A 6 13.107 -5.684 5.904 1.00 1.00 H new ATOM 0 HB3 SER A 6 14.683 -5.004 5.555 1.00 1.00 H new ATOM 0 HG SER A 6 14.131 -3.109 6.689 1.00 1.00 H new ATOM 72 N LYS A 7 15.021 -3.104 3.490 1.00 1.00 N ATOM 73 CA LYS A 7 15.986 -2.059 3.019 1.00 1.00 C ATOM 74 C LYS A 7 15.229 -1.089 2.084 1.00 1.00 C ATOM 75 O LYS A 7 15.497 0.081 2.048 1.00 1.00 O ATOM 76 CB LYS A 7 17.139 -2.701 2.214 1.00 1.00 C ATOM 77 CG LYS A 7 17.774 -3.959 2.871 1.00 1.00 C ATOM 78 CD LYS A 7 18.382 -3.709 4.279 1.00 1.00 C ATOM 79 CE LYS A 7 17.328 -3.908 5.384 1.00 1.00 C ATOM 80 NZ LYS A 7 18.000 -3.943 6.716 1.00 1.00 N ATOM 0 H LYS A 7 15.317 -4.060 3.295 1.00 1.00 H new ATOM 0 HA LYS A 7 16.400 -1.542 3.885 1.00 1.00 H new ATOM 0 HB2 LYS A 7 16.766 -2.974 1.227 1.00 1.00 H new ATOM 0 HB3 LYS A 7 17.919 -1.954 2.065 1.00 1.00 H new ATOM 0 HG2 LYS A 7 17.014 -4.736 2.950 1.00 1.00 H new ATOM 0 HG3 LYS A 7 18.555 -4.342 2.214 1.00 1.00 H new ATOM 0 HD2 LYS A 7 19.218 -4.389 4.443 1.00 1.00 H new ATOM 0 HD3 LYS A 7 18.781 -2.696 4.331 1.00 1.00 H new ATOM 0 HE2 LYS A 7 16.598 -3.099 5.355 1.00 1.00 H new ATOM 0 HE3 LYS A 7 16.782 -4.836 5.217 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 17.839 -4.869 7.162 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 19.022 -3.791 6.594 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 17.609 -3.194 7.322 1.00 1.00 H new ATOM 94 N ASP A 8 14.297 -1.651 1.353 1.00 1.00 N ATOM 95 CA ASP A 8 13.465 -0.863 0.394 1.00 1.00 C ATOM 96 C ASP A 8 12.534 0.021 1.215 1.00 1.00 C ATOM 97 O ASP A 8 12.394 1.196 0.951 1.00 1.00 O ATOM 98 CB ASP A 8 12.642 -1.836 -0.453 1.00 1.00 C ATOM 99 CG ASP A 8 11.998 -1.124 -1.655 1.00 1.00 C ATOM 100 OD1 ASP A 8 12.758 -0.621 -2.464 1.00 1.00 O ATOM 101 OD2 ASP A 8 10.776 -1.123 -1.700 1.00 1.00 O ATOM 0 H ASP A 8 14.074 -2.646 1.383 1.00 1.00 H new ATOM 0 HA ASP A 8 14.085 -0.252 -0.263 1.00 1.00 H new ATOM 0 HB2 ASP A 8 13.282 -2.645 -0.807 1.00 1.00 H new ATOM 0 HB3 ASP A 8 11.865 -2.290 0.162 1.00 1.00 H new ATOM 106 N CYS A 9 11.928 -0.595 2.194 1.00 1.00 N ATOM 107 CA CYS A 9 10.983 0.119 3.099 1.00 1.00 C ATOM 108 C CYS A 9 11.696 1.121 4.031 1.00 1.00 C ATOM 109 O CYS A 9 11.046 1.908 4.694 1.00 1.00 O ATOM 110 CB CYS A 9 10.222 -0.881 3.948 1.00 1.00 C ATOM 111 SG CYS A 9 8.885 -0.218 4.972 1.00 1.00 S ATOM 0 H CYS A 9 12.052 -1.585 2.408 1.00 1.00 H new ATOM 0 HA CYS A 9 10.301 0.680 2.460 1.00 1.00 H new ATOM 0 HB2 CYS A 9 9.802 -1.640 3.288 1.00 1.00 H new ATOM 0 HB3 CYS A 9 10.934 -1.386 4.601 1.00 1.00 H new ATOM 116 N TYR A 10 13.008 1.079 4.060 1.00 1.00 N ATOM 117 CA TYR A 10 13.796 2.011 4.924 1.00 1.00 C ATOM 118 C TYR A 10 13.771 3.464 4.442 1.00 1.00 C ATOM 119 O TYR A 10 13.819 4.374 5.248 1.00 1.00 O ATOM 120 CB TYR A 10 15.234 1.523 4.984 1.00 1.00 C ATOM 121 CG TYR A 10 15.434 0.388 6.018 1.00 1.00 C ATOM 122 CD1 TYR A 10 14.382 -0.224 6.678 1.00 1.00 C ATOM 123 CD2 TYR A 10 16.720 -0.011 6.310 1.00 1.00 C ATOM 124 CE1 TYR A 10 14.618 -1.220 7.597 1.00 1.00 C ATOM 125 CE2 TYR A 10 16.955 -1.009 7.231 1.00 1.00 C ATOM 126 CZ TYR A 10 15.903 -1.621 7.882 1.00 1.00 C ATOM 127 OH TYR A 10 16.133 -2.620 8.805 1.00 1.00 O ATOM 0 H TYR A 10 13.572 0.428 3.513 1.00 1.00 H new ATOM 0 HA TYR A 10 13.331 2.006 5.910 1.00 1.00 H new ATOM 0 HB2 TYR A 10 15.535 1.169 3.998 1.00 1.00 H new ATOM 0 HB3 TYR A 10 15.887 2.358 5.236 1.00 1.00 H new ATOM 0 HD1 TYR A 10 13.368 0.083 6.470 1.00 1.00 H new ATOM 0 HD2 TYR A 10 17.553 0.463 5.812 1.00 1.00 H new ATOM 0 HE1 TYR A 10 13.787 -1.692 8.100 1.00 1.00 H new ATOM 0 HE2 TYR A 10 17.969 -1.314 7.445 1.00 1.00 H new ATOM 0 HH TYR A 10 15.375 -3.242 8.810 1.00 1.00 H new ATOM 137 N ALA A 11 13.703 3.654 3.149 1.00 1.00 N ATOM 138 CA ALA A 11 13.668 5.037 2.586 1.00 1.00 C ATOM 139 C ALA A 11 12.364 5.776 2.986 1.00 1.00 C ATOM 140 O ALA A 11 12.443 6.906 3.425 1.00 1.00 O ATOM 141 CB ALA A 11 13.790 4.945 1.051 1.00 1.00 C ATOM 0 H ALA A 11 13.670 2.906 2.456 1.00 1.00 H new ATOM 0 HA ALA A 11 14.500 5.611 2.992 1.00 1.00 H new ATOM 0 HB1 ALA A 11 13.766 5.947 0.623 1.00 1.00 H new ATOM 0 HB2 ALA A 11 14.731 4.461 0.789 1.00 1.00 H new ATOM 0 HB3 ALA A 11 12.959 4.361 0.654 1.00 1.00 H new ATOM 147 N PRO A 12 11.205 5.152 2.849 1.00 1.00 N ATOM 148 CA PRO A 12 9.907 5.766 3.230 1.00 1.00 C ATOM 149 C PRO A 12 9.924 5.754 4.756 1.00 1.00 C ATOM 150 O PRO A 12 9.616 6.753 5.362 1.00 1.00 O ATOM 151 CB PRO A 12 8.844 4.869 2.601 1.00 1.00 C ATOM 152 CG PRO A 12 9.506 3.490 2.698 1.00 1.00 C ATOM 153 CD PRO A 12 10.985 3.774 2.330 1.00 1.00 C ATOM 0 HA PRO A 12 9.716 6.786 2.895 1.00 1.00 H new ATOM 0 HB2 PRO A 12 7.900 4.909 3.145 1.00 1.00 H new ATOM 0 HB3 PRO A 12 8.630 5.149 1.570 1.00 1.00 H new ATOM 0 HG2 PRO A 12 9.415 3.070 3.700 1.00 1.00 H new ATOM 0 HG3 PRO A 12 9.051 2.777 2.011 1.00 1.00 H new ATOM 0 HD2 PRO A 12 11.661 3.056 2.795 1.00 1.00 H new ATOM 0 HD3 PRO A 12 11.150 3.718 1.254 1.00 1.00 H new ATOM 161 N CYS A 13 10.272 4.623 5.320 1.00 1.00 N ATOM 162 CA CYS A 13 10.340 4.495 6.835 1.00 1.00 C ATOM 163 C CYS A 13 10.968 5.747 7.467 1.00 1.00 C ATOM 164 O CYS A 13 10.417 6.413 8.324 1.00 1.00 O ATOM 165 CB CYS A 13 11.190 3.286 7.170 1.00 1.00 C ATOM 166 SG CYS A 13 12.013 3.091 8.770 1.00 1.00 S ATOM 0 H CYS A 13 10.515 3.775 4.808 1.00 1.00 H new ATOM 0 HA CYS A 13 9.331 4.385 7.231 1.00 1.00 H new ATOM 0 HB2 CYS A 13 10.554 2.411 7.038 1.00 1.00 H new ATOM 0 HB3 CYS A 13 11.969 3.232 6.410 1.00 1.00 H new ATOM 171 N ARG A 14 12.146 5.969 6.956 1.00 1.00 N ATOM 172 CA ARG A 14 13.003 7.119 7.369 1.00 1.00 C ATOM 173 C ARG A 14 12.274 8.428 7.068 1.00 1.00 C ATOM 174 O ARG A 14 12.004 9.200 7.967 1.00 1.00 O ATOM 175 CB ARG A 14 14.314 7.027 6.610 1.00 1.00 C ATOM 176 CG ARG A 14 15.259 8.111 6.973 1.00 1.00 C ATOM 177 CD ARG A 14 16.603 7.919 6.249 1.00 1.00 C ATOM 178 NE ARG A 14 17.508 9.036 6.654 1.00 1.00 N ATOM 179 CZ ARG A 14 17.976 9.856 5.753 1.00 1.00 C ATOM 180 NH1 ARG A 14 17.230 10.850 5.358 1.00 1.00 N ATOM 181 NH2 ARG A 14 19.174 9.653 5.279 1.00 1.00 N ATOM 0 H ARG A 14 12.567 5.377 6.240 1.00 1.00 H new ATOM 0 HA ARG A 14 13.209 7.091 8.439 1.00 1.00 H new ATOM 0 HB2 ARG A 14 14.779 6.062 6.811 1.00 1.00 H new ATOM 0 HB3 ARG A 14 14.114 7.068 5.539 1.00 1.00 H new ATOM 0 HG2 ARG A 14 14.831 9.078 6.708 1.00 1.00 H new ATOM 0 HG3 ARG A 14 15.418 8.117 8.051 1.00 1.00 H new ATOM 0 HD2 ARG A 14 17.043 6.957 6.512 1.00 1.00 H new ATOM 0 HD3 ARG A 14 16.458 7.919 5.169 1.00 1.00 H new ATOM 0 HE ARG A 14 17.760 9.158 7.635 1.00 1.00 H new ATOM 0 HH11 ARG A 14 16.298 10.976 5.752 1.00 1.00 H new ATOM 0 HH12 ARG A 14 17.579 11.501 4.655 1.00 1.00 H new ATOM 0 HH21 ARG A 14 19.728 8.864 5.613 1.00 1.00 H new ATOM 0 HH22 ARG A 14 19.557 10.283 4.574 1.00 1.00 H new ATOM 195 N LYS A 15 11.983 8.618 5.801 1.00 1.00 N ATOM 196 CA LYS A 15 11.268 9.842 5.318 1.00 1.00 C ATOM 197 C LYS A 15 10.105 10.229 6.254 1.00 1.00 C ATOM 198 O LYS A 15 9.926 11.382 6.599 1.00 1.00 O ATOM 199 CB LYS A 15 10.758 9.543 3.897 1.00 1.00 C ATOM 200 CG LYS A 15 10.114 10.791 3.255 1.00 1.00 C ATOM 201 CD LYS A 15 9.518 10.471 1.853 1.00 1.00 C ATOM 202 CE LYS A 15 10.593 10.016 0.831 1.00 1.00 C ATOM 203 NZ LYS A 15 11.062 8.629 1.116 1.00 1.00 N ATOM 0 H LYS A 15 12.219 7.955 5.062 1.00 1.00 H new ATOM 0 HA LYS A 15 11.949 10.693 5.311 1.00 1.00 H new ATOM 0 HB2 LYS A 15 11.586 9.199 3.277 1.00 1.00 H new ATOM 0 HB3 LYS A 15 10.029 8.733 3.933 1.00 1.00 H new ATOM 0 HG2 LYS A 15 9.328 11.172 3.907 1.00 1.00 H new ATOM 0 HG3 LYS A 15 10.861 11.580 3.162 1.00 1.00 H new ATOM 0 HD2 LYS A 15 8.765 9.689 1.953 1.00 1.00 H new ATOM 0 HD3 LYS A 15 9.010 11.356 1.469 1.00 1.00 H new ATOM 0 HE2 LYS A 15 10.182 10.063 -0.177 1.00 1.00 H new ATOM 0 HE3 LYS A 15 11.440 10.702 0.862 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 12.009 8.664 1.545 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 10.401 8.167 1.773 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 11.104 8.088 0.229 1.00 1.00 H new ATOM 217 N GLN A 16 9.358 9.222 6.627 1.00 1.00 N ATOM 218 CA GLN A 16 8.181 9.379 7.523 1.00 1.00 C ATOM 219 C GLN A 16 8.595 9.710 8.961 1.00 1.00 C ATOM 220 O GLN A 16 8.371 10.808 9.427 1.00 1.00 O ATOM 221 CB GLN A 16 7.373 8.070 7.487 1.00 1.00 C ATOM 222 CG GLN A 16 6.803 7.840 6.067 1.00 1.00 C ATOM 223 CD GLN A 16 6.224 6.421 5.910 1.00 1.00 C ATOM 224 OE1 GLN A 16 6.237 5.585 6.912 1.00 1.00 O flip ATOM 225 NE2 GLN A 16 5.752 6.059 4.851 1.00 1.00 N flip ATOM 0 H GLN A 16 9.526 8.260 6.333 1.00 1.00 H new ATOM 0 HA GLN A 16 7.576 10.214 7.170 1.00 1.00 H new ATOM 0 HB2 GLN A 16 8.009 7.232 7.773 1.00 1.00 H new ATOM 0 HB3 GLN A 16 6.560 8.115 8.212 1.00 1.00 H new ATOM 0 HG2 GLN A 16 6.025 8.575 5.863 1.00 1.00 H new ATOM 0 HG3 GLN A 16 7.590 7.996 5.329 1.00 1.00 H new ATOM 0 HE21 GLN A 16 5.733 6.698 4.056 1.00 1.00 H new ATOM 0 HE22 GLN A 16 5.375 5.116 4.757 1.00 1.00 H new ATOM 234 N THR A 17 9.189 8.735 9.611 1.00 1.00 N ATOM 235 CA THR A 17 9.643 8.898 11.012 1.00 1.00 C ATOM 236 C THR A 17 11.055 8.367 11.289 1.00 1.00 C ATOM 237 O THR A 17 11.845 9.045 11.914 1.00 1.00 O ATOM 238 CB THR A 17 8.591 8.194 11.930 1.00 1.00 C ATOM 239 OG1 THR A 17 9.061 8.347 13.263 1.00 1.00 O ATOM 240 CG2 THR A 17 8.518 6.664 11.714 1.00 1.00 C ATOM 0 H THR A 17 9.378 7.816 9.211 1.00 1.00 H new ATOM 0 HA THR A 17 9.712 9.965 11.221 1.00 1.00 H new ATOM 0 HB THR A 17 7.617 8.633 11.715 1.00 1.00 H new ATOM 0 HG1 THR A 17 8.432 7.921 13.882 1.00 1.00 H new ATOM 0 HG21 THR A 17 7.769 6.238 12.382 1.00 1.00 H new ATOM 0 HG22 THR A 17 8.243 6.455 10.680 1.00 1.00 H new ATOM 0 HG23 THR A 17 9.490 6.220 11.928 1.00 1.00 H new ATOM 248 N GLY A 18 11.330 7.173 10.819 1.00 1.00 N ATOM 249 CA GLY A 18 12.672 6.554 11.042 1.00 1.00 C ATOM 250 C GLY A 18 12.471 5.335 11.936 1.00 1.00 C ATOM 251 O GLY A 18 12.900 5.312 13.074 1.00 1.00 O ATOM 0 H GLY A 18 10.676 6.598 10.287 1.00 1.00 H new ATOM 0 HA2 GLY A 18 13.123 6.263 10.093 1.00 1.00 H new ATOM 0 HA3 GLY A 18 13.350 7.267 11.512 1.00 1.00 H new ATOM 255 N CYS A 19 11.813 4.357 11.372 1.00 1.00 N ATOM 256 CA CYS A 19 11.527 3.087 12.110 1.00 1.00 C ATOM 257 C CYS A 19 12.854 2.306 12.262 1.00 1.00 C ATOM 258 O CYS A 19 13.703 2.416 11.398 1.00 1.00 O ATOM 259 CB CYS A 19 10.510 2.275 11.286 1.00 1.00 C ATOM 260 SG CYS A 19 11.134 1.557 9.745 1.00 1.00 S ATOM 0 H CYS A 19 11.456 4.383 10.417 1.00 1.00 H new ATOM 0 HA CYS A 19 11.114 3.282 13.100 1.00 1.00 H new ATOM 0 HB2 CYS A 19 10.127 1.468 11.911 1.00 1.00 H new ATOM 0 HB3 CYS A 19 9.666 2.922 11.047 1.00 1.00 H new ATOM 265 N PRO A 20 13.018 1.549 13.326 1.00 1.00 N ATOM 266 CA PRO A 20 14.221 0.686 13.524 1.00 1.00 C ATOM 267 C PRO A 20 14.369 -0.273 12.342 1.00 1.00 C ATOM 268 O PRO A 20 15.297 -0.173 11.564 1.00 1.00 O ATOM 269 CB PRO A 20 13.968 0.012 14.884 1.00 1.00 C ATOM 270 CG PRO A 20 12.420 0.038 15.021 1.00 1.00 C ATOM 271 CD PRO A 20 12.062 1.419 14.462 1.00 1.00 C ATOM 0 HA PRO A 20 15.173 1.217 13.548 1.00 1.00 H new ATOM 0 HB2 PRO A 20 14.356 -1.007 14.905 1.00 1.00 H new ATOM 0 HB3 PRO A 20 14.452 0.554 15.697 1.00 1.00 H new ATOM 0 HG2 PRO A 20 11.949 -0.764 14.453 1.00 1.00 H new ATOM 0 HG3 PRO A 20 12.102 -0.075 16.057 1.00 1.00 H new ATOM 0 HD2 PRO A 20 11.025 1.469 14.131 1.00 1.00 H new ATOM 0 HD3 PRO A 20 12.198 2.207 15.203 1.00 1.00 H new ATOM 279 N ASN A 21 13.434 -1.183 12.264 1.00 1.00 N ATOM 280 CA ASN A 21 13.403 -2.206 11.193 1.00 1.00 C ATOM 281 C ASN A 21 11.976 -2.272 10.647 1.00 1.00 C ATOM 282 O ASN A 21 11.046 -1.838 11.304 1.00 1.00 O ATOM 283 CB ASN A 21 13.823 -3.561 11.778 1.00 1.00 C ATOM 284 CG ASN A 21 15.247 -3.447 12.335 1.00 1.00 C ATOM 285 OD1 ASN A 21 15.443 -3.622 13.613 1.00 1.00 O flip ATOM 286 ND2 ASN A 21 16.193 -3.193 11.615 1.00 1.00 N flip ATOM 0 H ASN A 21 12.664 -1.256 12.928 1.00 1.00 H new ATOM 0 HA ASN A 21 14.092 -1.952 10.387 1.00 1.00 H new ATOM 0 HB2 ASN A 21 13.133 -3.860 12.567 1.00 1.00 H new ATOM 0 HB3 ASN A 21 13.781 -4.332 11.009 1.00 1.00 H new ATOM 0 HD21 ASN A 21 16.050 -3.055 10.615 1.00 1.00 H new ATOM 0 HD22 ASN A 21 17.130 -3.118 12.011 1.00 1.00 H new ATOM 293 N ALA A 22 11.843 -2.814 9.466 1.00 1.00 N ATOM 294 CA ALA A 22 10.498 -2.933 8.826 1.00 1.00 C ATOM 295 C ALA A 22 10.278 -4.352 8.279 1.00 1.00 C ATOM 296 O ALA A 22 11.222 -5.102 8.122 1.00 1.00 O ATOM 297 CB ALA A 22 10.419 -1.906 7.695 1.00 1.00 C ATOM 0 H ALA A 22 12.615 -3.183 8.911 1.00 1.00 H new ATOM 0 HA ALA A 22 9.718 -2.742 9.563 1.00 1.00 H new ATOM 0 HB1 ALA A 22 9.445 -1.972 7.211 1.00 1.00 H new ATOM 0 HB2 ALA A 22 10.554 -0.904 8.103 1.00 1.00 H new ATOM 0 HB3 ALA A 22 11.202 -2.108 6.964 1.00 1.00 H new ATOM 303 N LYS A 23 9.032 -4.664 8.009 1.00 1.00 N ATOM 304 CA LYS A 23 8.685 -6.020 7.462 1.00 1.00 C ATOM 305 C LYS A 23 8.068 -5.687 6.109 1.00 1.00 C ATOM 306 O LYS A 23 6.903 -5.348 6.009 1.00 1.00 O ATOM 307 CB LYS A 23 7.628 -6.754 8.333 1.00 1.00 C ATOM 308 CG LYS A 23 7.834 -8.287 8.272 1.00 1.00 C ATOM 309 CD LYS A 23 7.996 -8.888 6.849 1.00 1.00 C ATOM 310 CE LYS A 23 6.688 -8.825 6.068 1.00 1.00 C ATOM 311 NZ LYS A 23 6.872 -9.489 4.745 1.00 1.00 N ATOM 0 H LYS A 23 8.238 -4.039 8.143 1.00 1.00 H new ATOM 0 HA LYS A 23 9.553 -6.679 7.425 1.00 1.00 H new ATOM 0 HB2 LYS A 23 7.701 -6.414 9.366 1.00 1.00 H new ATOM 0 HB3 LYS A 23 6.626 -6.503 7.985 1.00 1.00 H new ATOM 0 HG2 LYS A 23 8.719 -8.540 8.856 1.00 1.00 H new ATOM 0 HG3 LYS A 23 6.984 -8.769 8.756 1.00 1.00 H new ATOM 0 HD2 LYS A 23 8.771 -8.345 6.309 1.00 1.00 H new ATOM 0 HD3 LYS A 23 8.327 -9.924 6.925 1.00 1.00 H new ATOM 0 HE2 LYS A 23 5.893 -9.317 6.628 1.00 1.00 H new ATOM 0 HE3 LYS A 23 6.384 -7.788 5.928 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 5.978 -9.931 4.451 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 7.157 -8.781 4.038 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 7.610 -10.218 4.822 1.00 1.00 H new ATOM 325 N CYS A 24 8.873 -5.800 5.092 1.00 1.00 N ATOM 326 CA CYS A 24 8.371 -5.489 3.728 1.00 1.00 C ATOM 327 C CYS A 24 7.702 -6.657 3.010 1.00 1.00 C ATOM 328 O CYS A 24 8.203 -7.765 3.020 1.00 1.00 O ATOM 329 CB CYS A 24 9.529 -5.016 2.881 1.00 1.00 C ATOM 330 SG CYS A 24 9.154 -5.039 1.119 1.00 1.00 S ATOM 0 H CYS A 24 9.849 -6.092 5.145 1.00 1.00 H new ATOM 0 HA CYS A 24 7.604 -4.726 3.859 1.00 1.00 H new ATOM 0 HB2 CYS A 24 9.801 -4.003 3.177 1.00 1.00 H new ATOM 0 HB3 CYS A 24 10.396 -5.648 3.072 1.00 1.00 H new ATOM 335 N ILE A 25 6.578 -6.339 2.407 1.00 1.00 N ATOM 336 CA ILE A 25 5.786 -7.330 1.652 1.00 1.00 C ATOM 337 C ILE A 25 5.644 -6.719 0.234 1.00 1.00 C ATOM 338 O ILE A 25 5.596 -5.505 0.089 1.00 1.00 O ATOM 339 CB ILE A 25 4.391 -7.506 2.349 1.00 1.00 C ATOM 340 CG1 ILE A 25 4.521 -7.427 3.920 1.00 1.00 C ATOM 341 CG2 ILE A 25 3.869 -8.917 2.003 1.00 1.00 C ATOM 342 CD1 ILE A 25 3.169 -7.134 4.593 1.00 1.00 C ATOM 0 H ILE A 25 6.176 -5.401 2.415 1.00 1.00 H new ATOM 0 HA ILE A 25 6.246 -8.317 1.609 1.00 1.00 H new ATOM 0 HB ILE A 25 3.725 -6.715 2.005 1.00 1.00 H new ATOM 0 HG12 ILE A 25 4.919 -8.368 4.299 1.00 1.00 H new ATOM 0 HG13 ILE A 25 5.236 -6.648 4.187 1.00 1.00 H new ATOM 0 HG21 ILE A 25 2.898 -9.071 2.474 1.00 1.00 H new ATOM 0 HG22 ILE A 25 3.767 -9.012 0.922 1.00 1.00 H new ATOM 0 HG23 ILE A 25 4.572 -9.665 2.369 1.00 1.00 H new ATOM 0 HD11 ILE A 25 3.303 -7.088 5.674 1.00 1.00 H new ATOM 0 HD12 ILE A 25 2.783 -6.180 4.234 1.00 1.00 H new ATOM 0 HD13 ILE A 25 2.462 -7.926 4.349 1.00 1.00 H new ATOM 354 N ASN A 26 5.554 -7.557 -0.759 1.00 1.00 N ATOM 355 CA ASN A 26 5.417 -7.054 -2.168 1.00 1.00 C ATOM 356 C ASN A 26 3.982 -6.610 -2.486 1.00 1.00 C ATOM 357 O ASN A 26 3.508 -6.649 -3.607 1.00 1.00 O ATOM 358 CB ASN A 26 5.860 -8.187 -3.121 1.00 1.00 C ATOM 359 CG ASN A 26 7.301 -8.595 -2.797 1.00 1.00 C ATOM 360 OD1 ASN A 26 8.233 -7.823 -2.930 1.00 1.00 O ATOM 361 ND2 ASN A 26 7.534 -9.807 -2.370 1.00 1.00 N ATOM 0 H ASN A 26 5.569 -8.572 -0.663 1.00 1.00 H new ATOM 0 HA ASN A 26 6.046 -6.174 -2.297 1.00 1.00 H new ATOM 0 HB2 ASN A 26 5.196 -9.045 -3.016 1.00 1.00 H new ATOM 0 HB3 ASN A 26 5.789 -7.854 -4.156 1.00 1.00 H new ATOM 0 HD21 ASN A 26 8.488 -10.097 -2.152 1.00 1.00 H new ATOM 0 HD22 ASN A 26 6.762 -10.464 -2.254 1.00 1.00 H new ATOM 368 N LYS A 27 3.357 -6.192 -1.422 1.00 1.00 N ATOM 369 CA LYS A 27 1.969 -5.689 -1.370 1.00 1.00 C ATOM 370 C LYS A 27 1.975 -4.380 -0.565 1.00 1.00 C ATOM 371 O LYS A 27 1.362 -3.402 -0.942 1.00 1.00 O ATOM 372 CB LYS A 27 1.098 -6.722 -0.663 1.00 1.00 C ATOM 373 CG LYS A 27 1.008 -8.076 -1.430 1.00 1.00 C ATOM 374 CD LYS A 27 -0.095 -8.099 -2.512 1.00 1.00 C ATOM 375 CE LYS A 27 0.107 -7.052 -3.614 1.00 1.00 C ATOM 376 NZ LYS A 27 -0.869 -7.255 -4.706 1.00 1.00 N ATOM 0 H LYS A 27 3.806 -6.183 -0.506 1.00 1.00 H new ATOM 0 HA LYS A 27 1.577 -5.514 -2.372 1.00 1.00 H new ATOM 0 HB2 LYS A 27 1.497 -6.903 0.335 1.00 1.00 H new ATOM 0 HB3 LYS A 27 0.094 -6.316 -0.536 1.00 1.00 H new ATOM 0 HG2 LYS A 27 1.970 -8.284 -1.899 1.00 1.00 H new ATOM 0 HG3 LYS A 27 0.822 -8.878 -0.715 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -0.128 -9.090 -2.965 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -1.062 -7.933 -2.037 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -0.007 -6.051 -3.198 1.00 1.00 H new ATOM 0 HE3 LYS A 27 1.121 -7.120 -4.007 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -0.718 -6.538 -5.444 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -0.742 -8.203 -5.114 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -1.834 -7.167 -4.330 1.00 1.00 H new ATOM 390 N SER A 28 2.690 -4.434 0.523 1.00 1.00 N ATOM 391 CA SER A 28 2.824 -3.272 1.452 1.00 1.00 C ATOM 392 C SER A 28 3.901 -3.599 2.474 1.00 1.00 C ATOM 393 O SER A 28 4.365 -4.716 2.550 1.00 1.00 O ATOM 394 CB SER A 28 1.472 -3.025 2.162 1.00 1.00 C ATOM 395 OG SER A 28 1.160 -4.245 2.818 1.00 1.00 O ATOM 0 H SER A 28 3.205 -5.263 0.818 1.00 1.00 H new ATOM 0 HA SER A 28 3.100 -2.372 0.902 1.00 1.00 H new ATOM 0 HB2 SER A 28 1.547 -2.204 2.875 1.00 1.00 H new ATOM 0 HB3 SER A 28 0.696 -2.755 1.446 1.00 1.00 H new ATOM 0 HG SER A 28 0.307 -4.153 3.292 1.00 1.00 H new ATOM 401 N CYS A 29 4.272 -2.616 3.238 1.00 1.00 N ATOM 402 CA CYS A 29 5.304 -2.817 4.274 1.00 1.00 C ATOM 403 C CYS A 29 4.751 -2.598 5.671 1.00 1.00 C ATOM 404 O CYS A 29 3.672 -2.068 5.855 1.00 1.00 O ATOM 405 CB CYS A 29 6.445 -1.871 4.041 1.00 1.00 C ATOM 406 SG CYS A 29 7.720 -1.827 5.325 1.00 1.00 S ATOM 0 H CYS A 29 3.896 -1.669 3.184 1.00 1.00 H new ATOM 0 HA CYS A 29 5.647 -3.849 4.203 1.00 1.00 H new ATOM 0 HB2 CYS A 29 6.920 -2.133 3.095 1.00 1.00 H new ATOM 0 HB3 CYS A 29 6.039 -0.866 3.926 1.00 1.00 H new ATOM 411 N LYS A 30 5.549 -3.030 6.613 1.00 1.00 N ATOM 412 CA LYS A 30 5.206 -2.913 8.057 1.00 1.00 C ATOM 413 C LYS A 30 6.255 -1.982 8.663 1.00 1.00 C ATOM 414 O LYS A 30 7.438 -2.241 8.574 1.00 1.00 O ATOM 415 CB LYS A 30 5.273 -4.307 8.682 1.00 1.00 C ATOM 416 CG LYS A 30 5.078 -4.286 10.220 1.00 1.00 C ATOM 417 CD LYS A 30 3.735 -3.650 10.654 1.00 1.00 C ATOM 418 CE LYS A 30 2.560 -4.517 10.181 1.00 1.00 C ATOM 419 NZ LYS A 30 1.271 -3.899 10.604 1.00 1.00 N ATOM 0 H LYS A 30 6.450 -3.472 6.432 1.00 1.00 H new ATOM 0 HA LYS A 30 4.205 -2.516 8.228 1.00 1.00 H new ATOM 0 HB2 LYS A 30 4.508 -4.939 8.232 1.00 1.00 H new ATOM 0 HB3 LYS A 30 6.237 -4.759 8.449 1.00 1.00 H new ATOM 0 HG2 LYS A 30 5.130 -5.306 10.601 1.00 1.00 H new ATOM 0 HG3 LYS A 30 5.899 -3.733 10.677 1.00 1.00 H new ATOM 0 HD2 LYS A 30 3.707 -3.547 11.739 1.00 1.00 H new ATOM 0 HD3 LYS A 30 3.648 -2.647 10.236 1.00 1.00 H new ATOM 0 HE2 LYS A 30 2.586 -4.619 9.096 1.00 1.00 H new ATOM 0 HE3 LYS A 30 2.646 -5.520 10.598 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 0.480 -4.491 10.281 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 1.246 -3.824 11.641 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 1.187 -2.950 10.186 1.00 1.00 H new ATOM 433 N CYS A 31 5.756 -0.938 9.264 1.00 1.00 N ATOM 434 CA CYS A 31 6.621 0.081 9.918 1.00 1.00 C ATOM 435 C CYS A 31 6.501 -0.136 11.417 1.00 1.00 C ATOM 436 O CYS A 31 5.448 -0.507 11.904 1.00 1.00 O ATOM 437 CB CYS A 31 6.095 1.468 9.505 1.00 1.00 C ATOM 438 SG CYS A 31 6.825 2.999 10.147 1.00 1.00 S ATOM 0 H CYS A 31 4.757 -0.745 9.330 1.00 1.00 H new ATOM 0 HA CYS A 31 7.668 0.005 9.626 1.00 1.00 H new ATOM 0 HB2 CYS A 31 6.161 1.519 8.418 1.00 1.00 H new ATOM 0 HB3 CYS A 31 5.036 1.492 9.761 1.00 1.00 H new ATOM 443 N TYR A 32 7.586 0.081 12.109 1.00 1.00 N ATOM 444 CA TYR A 32 7.629 -0.083 13.559 1.00 1.00 C ATOM 445 C TYR A 32 7.406 1.301 14.027 1.00 1.00 C ATOM 446 O TYR A 32 6.340 1.615 14.521 1.00 1.00 O ATOM 447 CB TYR A 32 8.998 -0.684 13.779 1.00 1.00 C ATOM 448 CG TYR A 32 8.866 -2.141 14.236 1.00 1.00 C ATOM 449 CD1 TYR A 32 8.302 -3.074 13.381 1.00 1.00 C ATOM 450 CD2 TYR A 32 9.296 -2.552 15.482 1.00 1.00 C ATOM 451 CE1 TYR A 32 8.165 -4.390 13.761 1.00 1.00 C ATOM 452 CE2 TYR A 32 9.156 -3.871 15.864 1.00 1.00 C ATOM 453 CZ TYR A 32 8.592 -4.799 15.005 1.00 1.00 C ATOM 454 OH TYR A 32 8.457 -6.119 15.389 1.00 1.00 O ATOM 0 H TYR A 32 8.471 0.376 11.696 1.00 1.00 H new ATOM 0 HA TYR A 32 6.917 -0.722 14.080 1.00 1.00 H new ATOM 0 HB2 TYR A 32 9.578 -0.635 12.857 1.00 1.00 H new ATOM 0 HB3 TYR A 32 9.541 -0.107 14.528 1.00 1.00 H new ATOM 0 HD1 TYR A 32 7.965 -2.764 12.403 1.00 1.00 H new ATOM 0 HD2 TYR A 32 9.743 -1.840 16.160 1.00 1.00 H new ATOM 0 HE1 TYR A 32 7.722 -5.103 13.082 1.00 1.00 H new ATOM 0 HE2 TYR A 32 9.490 -4.182 16.843 1.00 1.00 H new ATOM 0 HH TYR A 32 8.810 -6.234 16.296 1.00 1.00 H new ATOM 464 N GLY A 33 8.434 2.071 13.852 1.00 1.00 N ATOM 465 CA GLY A 33 8.469 3.474 14.199 1.00 1.00 C ATOM 466 C GLY A 33 7.093 4.145 14.236 1.00 1.00 C ATOM 467 O GLY A 33 6.716 4.817 15.177 1.00 1.00 O ATOM 0 H GLY A 33 9.309 1.736 13.449 1.00 1.00 H new ATOM 0 HA2 GLY A 33 8.941 3.584 15.175 1.00 1.00 H new ATOM 0 HA3 GLY A 33 9.098 3.999 13.480 1.00 1.00 H new ATOM 471 N CYS A 34 6.413 3.898 13.140 1.00 1.00 N ATOM 472 CA CYS A 34 5.052 4.406 12.876 1.00 1.00 C ATOM 473 C CYS A 34 4.057 3.240 12.837 1.00 1.00 C ATOM 474 O CYS A 34 3.010 3.271 13.452 1.00 1.00 O ATOM 475 CB CYS A 34 5.063 5.158 11.529 1.00 1.00 C ATOM 476 SG CYS A 34 5.320 4.330 9.940 1.00 1.00 S ATOM 0 H CYS A 34 6.783 3.328 12.380 1.00 1.00 H new ATOM 0 HA CYS A 34 4.743 5.086 13.670 1.00 1.00 H new ATOM 0 HB2 CYS A 34 4.107 5.677 11.456 1.00 1.00 H new ATOM 0 HB3 CYS A 34 5.836 5.923 11.608 1.00 1.00 H new HETATM 481 N NH2 A 35 4.344 2.183 12.126 1.00 1.00 N TER 484 NH2 A 35