USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 225 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ -112:sc= 0.0994 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.0374 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 90:sc= 0.177 USER MOD Single : A 19 SER OG : rot 73:sc= 0.237 USER MOD Single : A 21 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0503) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 53:sc= 0.562 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= -1.26 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.190 -9.718 -10.299 1.00 0.00 N ATOM 2 CA ALA A 1 -1.119 -10.738 -9.216 1.00 0.00 C ATOM 3 C ALA A 1 -1.863 -10.269 -7.965 1.00 0.00 C ATOM 4 O ALA A 1 -2.475 -9.199 -7.961 1.00 0.00 O ATOM 5 CB ALA A 1 0.334 -11.056 -8.880 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.772 -10.082 -11.081 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.616 -8.846 -9.927 1.00 0.00 H new ATOM 0 H3 ALA A 1 -0.231 -9.514 -10.647 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.604 -11.645 -9.577 1.00 0.00 H new ATOM 0 HB1 ALA A 1 0.369 -11.803 -8.087 1.00 0.00 H new ATOM 0 HB2 ALA A 1 0.836 -11.444 -9.766 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.837 -10.149 -8.546 1.00 0.00 H new ATOM 13 N ALA A 2 -1.807 -11.077 -6.905 1.00 0.00 N ATOM 14 CA ALA A 2 -2.475 -10.745 -5.649 1.00 0.00 C ATOM 15 C ALA A 2 -1.788 -9.575 -4.948 1.00 0.00 C ATOM 16 O ALA A 2 -0.568 -9.420 -5.026 1.00 0.00 O ATOM 17 CB ALA A 2 -2.523 -11.960 -4.734 1.00 0.00 C ATOM 0 H ALA A 2 -1.306 -11.965 -6.893 1.00 0.00 H new ATOM 0 HA ALA A 2 -3.496 -10.442 -5.883 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -3.024 -11.695 -3.803 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -3.072 -12.764 -5.225 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -1.508 -12.293 -4.518 1.00 0.00 H new ATOM 23 N CYS A 3 -2.584 -8.753 -4.266 1.00 0.00 N ATOM 24 CA CYS A 3 -2.061 -7.592 -3.550 1.00 0.00 C ATOM 25 C CYS A 3 -1.693 -7.950 -2.110 1.00 0.00 C ATOM 26 O CYS A 3 -2.470 -8.596 -1.405 1.00 0.00 O ATOM 27 CB CYS A 3 -3.093 -6.458 -3.552 1.00 0.00 C ATOM 28 SG CYS A 3 -2.519 -4.922 -2.758 1.00 0.00 S ATOM 0 H CYS A 3 -3.595 -8.870 -4.195 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.159 -7.262 -4.064 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.372 -6.238 -4.582 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.994 -6.801 -3.044 1.00 0.00 H new ATOM 33 N TYR A 4 -0.513 -7.509 -1.675 1.00 0.00 N ATOM 34 CA TYR A 4 -0.051 -7.762 -0.311 1.00 0.00 C ATOM 35 C TYR A 4 0.015 -6.461 0.474 1.00 0.00 C ATOM 36 O TYR A 4 0.746 -5.543 0.102 1.00 0.00 O ATOM 37 CB TYR A 4 1.326 -8.424 -0.319 1.00 0.00 C ATOM 38 CG TYR A 4 1.282 -9.927 -0.151 1.00 0.00 C ATOM 39 CD1 TYR A 4 0.623 -10.730 -1.072 1.00 0.00 C ATOM 40 CD2 TYR A 4 1.900 -10.541 0.931 1.00 0.00 C ATOM 41 CE1 TYR A 4 0.580 -12.101 -0.922 1.00 0.00 C ATOM 42 CE2 TYR A 4 1.862 -11.911 1.091 1.00 0.00 C ATOM 43 CZ TYR A 4 1.200 -12.689 0.162 1.00 0.00 C ATOM 44 OH TYR A 4 1.160 -14.055 0.316 1.00 0.00 O ATOM 0 H TYR A 4 0.140 -6.975 -2.248 1.00 0.00 H new ATOM 0 HA TYR A 4 -0.763 -8.436 0.167 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.827 -8.187 -1.258 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.929 -7.996 0.481 1.00 0.00 H new ATOM 0 HD1 TYR A 4 0.135 -10.274 -1.921 1.00 0.00 H new ATOM 0 HD2 TYR A 4 2.419 -9.936 1.659 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.064 -12.711 -1.649 1.00 0.00 H new ATOM 0 HE2 TYR A 4 2.347 -12.372 1.938 1.00 0.00 H new ATOM 0 HH TYR A 4 1.645 -14.307 1.129 1.00 0.00 H new ATOM 54 N SER A 5 -0.748 -6.383 1.561 1.00 0.00 N ATOM 55 CA SER A 5 -0.764 -5.184 2.396 1.00 0.00 C ATOM 56 C SER A 5 0.614 -4.912 3.005 1.00 0.00 C ATOM 57 O SER A 5 0.940 -3.768 3.329 1.00 0.00 O ATOM 58 CB SER A 5 -1.813 -5.313 3.502 1.00 0.00 C ATOM 59 OG SER A 5 -2.036 -4.068 4.140 1.00 0.00 O ATOM 0 H SER A 5 -1.361 -7.132 1.884 1.00 0.00 H new ATOM 0 HA SER A 5 -1.026 -4.340 1.758 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.748 -5.682 3.080 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.483 -6.048 4.236 1.00 0.00 H new ATOM 0 HG SER A 5 -2.711 -4.176 4.842 1.00 0.00 H new ATOM 65 N SER A 6 1.429 -5.964 3.144 1.00 0.00 N ATOM 66 CA SER A 6 2.772 -5.820 3.699 1.00 0.00 C ATOM 67 C SER A 6 3.727 -5.303 2.631 1.00 0.00 C ATOM 68 O SER A 6 4.576 -4.455 2.906 1.00 0.00 O ATOM 69 CB SER A 6 3.277 -7.155 4.257 1.00 0.00 C ATOM 70 OG SER A 6 2.725 -7.412 5.536 1.00 0.00 O ATOM 0 H SER A 6 1.180 -6.917 2.880 1.00 0.00 H new ATOM 0 HA SER A 6 2.730 -5.101 4.517 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.012 -7.962 3.574 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.365 -7.137 4.323 1.00 0.00 H new ATOM 0 HG SER A 6 3.060 -8.270 5.871 1.00 0.00 H new ATOM 76 N ASP A 7 3.554 -5.791 1.404 1.00 0.00 N ATOM 77 CA ASP A 7 4.375 -5.351 0.284 1.00 0.00 C ATOM 78 C ASP A 7 3.968 -3.940 -0.100 1.00 0.00 C ATOM 79 O ASP A 7 4.810 -3.071 -0.331 1.00 0.00 O ATOM 80 CB ASP A 7 4.196 -6.296 -0.904 1.00 0.00 C ATOM 81 CG ASP A 7 5.514 -6.665 -1.554 1.00 0.00 C ATOM 82 OD1 ASP A 7 6.140 -5.780 -2.174 1.00 0.00 O ATOM 83 OD2 ASP A 7 5.920 -7.842 -1.443 1.00 0.00 O ATOM 0 H ASP A 7 2.852 -6.491 1.163 1.00 0.00 H new ATOM 0 HA ASP A 7 5.426 -5.361 0.573 1.00 0.00 H new ATOM 0 HB2 ASP A 7 3.692 -7.203 -0.570 1.00 0.00 H new ATOM 0 HB3 ASP A 7 3.548 -5.826 -1.644 1.00 0.00 H new ATOM 88 N CYS A 8 2.656 -3.725 -0.132 1.00 0.00 N ATOM 89 CA CYS A 8 2.087 -2.424 -0.447 1.00 0.00 C ATOM 90 C CYS A 8 2.709 -1.356 0.428 1.00 0.00 C ATOM 91 O CYS A 8 3.230 -0.355 -0.063 1.00 0.00 O ATOM 92 CB CYS A 8 0.585 -2.442 -0.202 1.00 0.00 C ATOM 93 SG CYS A 8 -0.204 -0.810 -0.361 1.00 0.00 S ATOM 0 H CYS A 8 1.962 -4.447 0.059 1.00 0.00 H new ATOM 0 HA CYS A 8 2.290 -2.203 -1.495 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.119 -3.131 -0.907 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.394 -2.832 0.798 1.00 0.00 H new ATOM 98 N ARG A 9 2.642 -1.584 1.734 1.00 0.00 N ATOM 99 CA ARG A 9 3.194 -0.651 2.694 1.00 0.00 C ATOM 100 C ARG A 9 4.664 -0.371 2.399 1.00 0.00 C ATOM 101 O ARG A 9 5.090 0.780 2.436 1.00 0.00 O ATOM 102 CB ARG A 9 3.046 -1.184 4.114 1.00 0.00 C ATOM 103 CG ARG A 9 3.801 -0.345 5.118 1.00 0.00 C ATOM 104 CD ARG A 9 3.524 -0.778 6.548 1.00 0.00 C ATOM 105 NE ARG A 9 4.614 -1.584 7.098 1.00 0.00 N ATOM 106 CZ ARG A 9 4.488 -2.398 8.149 1.00 0.00 C ATOM 107 NH1 ARG A 9 3.320 -2.513 8.776 1.00 0.00 N ATOM 108 NH2 ARG A 9 5.534 -3.097 8.575 1.00 0.00 N ATOM 0 H ARG A 9 2.209 -2.410 2.148 1.00 0.00 H new ATOM 0 HA ARG A 9 2.636 0.281 2.607 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.990 -1.208 4.383 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.409 -2.211 4.155 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.870 -0.417 4.919 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.524 0.702 4.996 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.375 0.104 7.171 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.597 -1.351 6.580 1.00 0.00 H new ATOM 0 HE ARG A 9 5.528 -1.520 6.650 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.514 -1.977 8.454 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.231 -3.137 9.578 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.432 -3.012 8.099 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.439 -3.719 9.378 1.00 0.00 H new ATOM 122 N VAL A 10 5.434 -1.420 2.095 1.00 0.00 N ATOM 123 CA VAL A 10 6.850 -1.250 1.783 1.00 0.00 C ATOM 124 C VAL A 10 7.017 -0.295 0.606 1.00 0.00 C ATOM 125 O VAL A 10 7.938 0.526 0.588 1.00 0.00 O ATOM 126 CB VAL A 10 7.535 -2.598 1.460 1.00 0.00 C ATOM 127 CG1 VAL A 10 9.005 -2.394 1.112 1.00 0.00 C ATOM 128 CG2 VAL A 10 7.391 -3.574 2.621 1.00 0.00 C ATOM 0 H VAL A 10 5.103 -2.384 2.059 1.00 0.00 H new ATOM 0 HA VAL A 10 7.331 -0.833 2.667 1.00 0.00 H new ATOM 0 HB VAL A 10 7.035 -3.025 0.591 1.00 0.00 H new ATOM 0 HG11 VAL A 10 9.463 -3.358 0.889 1.00 0.00 H new ATOM 0 HG12 VAL A 10 9.086 -1.744 0.241 1.00 0.00 H new ATOM 0 HG13 VAL A 10 9.519 -1.935 1.957 1.00 0.00 H new ATOM 0 HG21 VAL A 10 7.881 -4.514 2.369 1.00 0.00 H new ATOM 0 HG22 VAL A 10 7.855 -3.151 3.512 1.00 0.00 H new ATOM 0 HG23 VAL A 10 6.334 -3.756 2.814 1.00 0.00 H new ATOM 138 N LYS A 11 6.107 -0.392 -0.363 1.00 0.00 N ATOM 139 CA LYS A 11 6.135 0.481 -1.530 1.00 0.00 C ATOM 140 C LYS A 11 5.801 1.916 -1.135 1.00 0.00 C ATOM 141 O LYS A 11 6.311 2.863 -1.732 1.00 0.00 O ATOM 142 CB LYS A 11 5.151 -0.005 -2.597 1.00 0.00 C ATOM 143 CG LYS A 11 5.450 -1.399 -3.131 1.00 0.00 C ATOM 144 CD LYS A 11 4.385 -1.856 -4.118 1.00 0.00 C ATOM 145 CE LYS A 11 4.861 -1.720 -5.557 1.00 0.00 C ATOM 146 NZ LYS A 11 3.782 -1.233 -6.463 1.00 0.00 N ATOM 0 H LYS A 11 5.342 -1.067 -0.360 1.00 0.00 H new ATOM 0 HA LYS A 11 7.143 0.453 -1.945 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.145 0.004 -2.178 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.156 0.700 -3.429 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.425 -1.402 -3.618 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.506 -2.104 -2.301 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.124 -2.895 -3.917 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.479 -1.266 -3.976 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.704 -1.030 -5.595 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.222 -2.685 -5.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.151 -1.156 -7.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.987 -1.903 -6.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.454 -0.300 -6.142 1.00 0.00 H new ATOM 160 N CYS A 12 4.955 2.074 -0.117 1.00 0.00 N ATOM 161 CA CYS A 12 4.577 3.403 0.355 1.00 0.00 C ATOM 162 C CYS A 12 5.657 3.966 1.277 1.00 0.00 C ATOM 163 O CYS A 12 5.966 5.155 1.223 1.00 0.00 O ATOM 164 CB CYS A 12 3.225 3.371 1.070 1.00 0.00 C ATOM 165 SG CYS A 12 1.825 2.891 0.004 1.00 0.00 S ATOM 0 H CYS A 12 4.522 1.304 0.392 1.00 0.00 H new ATOM 0 HA CYS A 12 4.482 4.056 -0.513 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.286 2.674 1.906 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.026 4.357 1.490 1.00 0.00 H new ATOM 170 N VAL A 13 6.246 3.102 2.109 1.00 0.00 N ATOM 171 CA VAL A 13 7.305 3.524 3.020 1.00 0.00 C ATOM 172 C VAL A 13 8.519 4.027 2.236 1.00 0.00 C ATOM 173 O VAL A 13 9.212 4.946 2.669 1.00 0.00 O ATOM 174 CB VAL A 13 7.734 2.368 3.952 1.00 0.00 C ATOM 175 CG1 VAL A 13 8.923 2.774 4.811 1.00 0.00 C ATOM 176 CG2 VAL A 13 6.566 1.919 4.822 1.00 0.00 C ATOM 0 H VAL A 13 6.007 2.112 2.168 1.00 0.00 H new ATOM 0 HA VAL A 13 6.910 4.335 3.631 1.00 0.00 H new ATOM 0 HB VAL A 13 8.041 1.527 3.330 1.00 0.00 H new ATOM 0 HG11 VAL A 13 9.205 1.943 5.458 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.764 3.035 4.168 1.00 0.00 H new ATOM 0 HG13 VAL A 13 8.653 3.635 5.423 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.888 1.105 5.471 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.224 2.755 5.432 1.00 0.00 H new ATOM 0 HG23 VAL A 13 5.750 1.575 4.186 1.00 0.00 H new ATOM 186 N ALA A 14 8.759 3.418 1.072 1.00 0.00 N ATOM 187 CA ALA A 14 9.878 3.797 0.214 1.00 0.00 C ATOM 188 C ALA A 14 9.503 4.933 -0.743 1.00 0.00 C ATOM 189 O ALA A 14 10.379 5.649 -1.230 1.00 0.00 O ATOM 190 CB ALA A 14 10.365 2.600 -0.575 1.00 0.00 C ATOM 0 H ALA A 14 8.189 2.657 0.703 1.00 0.00 H new ATOM 0 HA ALA A 14 10.678 4.155 0.862 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.199 2.898 -1.210 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.693 1.820 0.112 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.554 2.219 -1.196 1.00 0.00 H new ATOM 196 N MET A 15 8.204 5.098 -1.015 1.00 0.00 N ATOM 197 CA MET A 15 7.743 6.154 -1.917 1.00 0.00 C ATOM 198 C MET A 15 7.368 7.422 -1.144 1.00 0.00 C ATOM 199 O MET A 15 6.730 8.324 -1.692 1.00 0.00 O ATOM 200 CB MET A 15 6.541 5.674 -2.740 1.00 0.00 C ATOM 201 CG MET A 15 6.909 4.714 -3.858 1.00 0.00 C ATOM 202 SD MET A 15 5.464 3.944 -4.616 1.00 0.00 S ATOM 203 CE MET A 15 4.944 5.237 -5.742 1.00 0.00 C ATOM 0 H MET A 15 7.460 4.518 -0.626 1.00 0.00 H new ATOM 0 HA MET A 15 8.566 6.392 -2.591 1.00 0.00 H new ATOM 0 HB2 MET A 15 5.828 5.187 -2.075 1.00 0.00 H new ATOM 0 HB3 MET A 15 6.036 6.540 -3.168 1.00 0.00 H new ATOM 0 HG2 MET A 15 7.473 5.250 -4.621 1.00 0.00 H new ATOM 0 HG3 MET A 15 7.565 3.938 -3.464 1.00 0.00 H new ATOM 0 HE1 MET A 15 4.058 4.911 -6.286 1.00 0.00 H new ATOM 0 HE2 MET A 15 4.711 6.140 -5.177 1.00 0.00 H new ATOM 0 HE3 MET A 15 5.746 5.448 -6.449 1.00 0.00 H new ATOM 213 N GLY A 16 7.780 7.494 0.125 1.00 0.00 N ATOM 214 CA GLY A 16 7.493 8.666 0.939 1.00 0.00 C ATOM 215 C GLY A 16 6.071 8.688 1.477 1.00 0.00 C ATOM 216 O GLY A 16 5.291 9.580 1.143 1.00 0.00 O ATOM 0 H GLY A 16 8.306 6.762 0.601 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.191 8.700 1.775 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.664 9.564 0.345 1.00 0.00 H new ATOM 220 N PHE A 17 5.742 7.707 2.317 1.00 0.00 N ATOM 221 CA PHE A 17 4.409 7.615 2.914 1.00 0.00 C ATOM 222 C PHE A 17 4.501 7.065 4.338 1.00 0.00 C ATOM 223 O PHE A 17 5.537 6.526 4.734 1.00 0.00 O ATOM 224 CB PHE A 17 3.497 6.718 2.071 1.00 0.00 C ATOM 225 CG PHE A 17 3.168 7.284 0.721 1.00 0.00 C ATOM 226 CD1 PHE A 17 2.069 8.103 0.553 1.00 0.00 C ATOM 227 CD2 PHE A 17 3.956 6.989 -0.380 1.00 0.00 C ATOM 228 CE1 PHE A 17 1.758 8.625 -0.687 1.00 0.00 C ATOM 229 CE2 PHE A 17 3.652 7.506 -1.626 1.00 0.00 C ATOM 230 CZ PHE A 17 2.551 8.326 -1.779 1.00 0.00 C ATOM 0 H PHE A 17 6.381 6.964 2.600 1.00 0.00 H new ATOM 0 HA PHE A 17 3.982 8.617 2.945 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.977 5.748 1.940 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.570 6.544 2.617 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.445 8.338 1.402 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.817 6.348 -0.264 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.897 9.266 -0.803 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.274 7.269 -2.477 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.310 8.733 -2.750 1.00 0.00 H new ATOM 240 N SER A 18 3.419 7.204 5.104 1.00 0.00 N ATOM 241 CA SER A 18 3.401 6.716 6.486 1.00 0.00 C ATOM 242 C SER A 18 2.987 5.244 6.581 1.00 0.00 C ATOM 243 O SER A 18 3.004 4.664 7.668 1.00 0.00 O ATOM 244 CB SER A 18 2.474 7.579 7.351 1.00 0.00 C ATOM 245 OG SER A 18 2.466 8.927 6.913 1.00 0.00 O ATOM 0 H SER A 18 2.552 7.645 4.797 1.00 0.00 H new ATOM 0 HA SER A 18 4.422 6.793 6.861 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.461 7.177 7.315 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.798 7.534 8.391 1.00 0.00 H new ATOM 0 HG SER A 18 1.764 9.048 6.240 1.00 0.00 H new ATOM 251 N SER A 19 2.625 4.646 5.440 1.00 0.00 N ATOM 252 CA SER A 19 2.208 3.237 5.376 1.00 0.00 C ATOM 253 C SER A 19 1.438 2.954 4.085 1.00 0.00 C ATOM 254 O SER A 19 1.334 3.816 3.215 1.00 0.00 O ATOM 255 CB SER A 19 1.350 2.859 6.591 1.00 0.00 C ATOM 256 OG SER A 19 2.102 2.111 7.531 1.00 0.00 O ATOM 0 H SER A 19 2.612 5.121 4.538 1.00 0.00 H new ATOM 0 HA SER A 19 3.111 2.627 5.386 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.965 3.762 7.064 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.487 2.278 6.265 1.00 0.00 H new ATOM 0 HG SER A 19 2.733 2.703 7.990 1.00 0.00 H new ATOM 262 N GLY A 20 0.901 1.740 3.970 1.00 0.00 N ATOM 263 CA GLY A 20 0.142 1.363 2.786 1.00 0.00 C ATOM 264 C GLY A 20 -0.715 0.133 3.013 1.00 0.00 C ATOM 265 O GLY A 20 -0.495 -0.615 3.967 1.00 0.00 O ATOM 0 H GLY A 20 0.978 1.009 4.677 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.495 2.195 2.486 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.830 1.175 1.962 1.00 0.00 H new ATOM 269 N LYS A 21 -1.697 -0.080 2.135 1.00 0.00 N ATOM 270 CA LYS A 21 -2.590 -1.222 2.247 1.00 0.00 C ATOM 271 C LYS A 21 -3.107 -1.671 0.896 1.00 0.00 C ATOM 272 O LYS A 21 -2.845 -1.061 -0.137 1.00 0.00 O ATOM 273 CB LYS A 21 -3.784 -0.896 3.138 1.00 0.00 C ATOM 274 CG LYS A 21 -4.655 0.236 2.609 1.00 0.00 C ATOM 275 CD LYS A 21 -5.718 0.646 3.618 1.00 0.00 C ATOM 276 CE LYS A 21 -6.609 1.757 3.074 1.00 0.00 C ATOM 277 NZ LYS A 21 -7.489 1.276 1.971 1.00 0.00 N ATOM 0 H LYS A 21 -1.890 0.528 1.339 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.005 -2.028 2.689 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.396 -1.791 3.251 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.422 -0.630 4.131 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.029 1.096 2.370 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.135 -0.077 1.682 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -6.330 -0.219 3.875 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.238 0.981 4.537 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -7.224 2.157 3.881 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -5.987 2.576 2.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.182 2.014 1.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.910 1.061 1.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -7.989 0.417 2.276 1.00 0.00 H new ATOM 291 N CYS A 22 -3.869 -2.738 0.938 1.00 0.00 N ATOM 292 CA CYS A 22 -4.472 -3.306 -0.254 1.00 0.00 C ATOM 293 C CYS A 22 -5.953 -2.969 -0.324 1.00 0.00 C ATOM 294 O CYS A 22 -6.709 -3.231 0.611 1.00 0.00 O ATOM 295 CB CYS A 22 -4.277 -4.821 -0.284 1.00 0.00 C ATOM 296 SG CYS A 22 -2.602 -5.339 -0.772 1.00 0.00 S ATOM 0 H CYS A 22 -4.091 -3.240 1.798 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.977 -2.871 -1.122 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.499 -5.226 0.704 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.998 -5.257 -0.976 1.00 0.00 H new ATOM 301 N ILE A 23 -6.353 -2.400 -1.452 1.00 0.00 N ATOM 302 CA ILE A 23 -7.740 -2.032 -1.688 1.00 0.00 C ATOM 303 C ILE A 23 -8.403 -3.129 -2.523 1.00 0.00 C ATOM 304 O ILE A 23 -8.009 -4.293 -2.422 1.00 0.00 O ATOM 305 CB ILE A 23 -7.852 -0.662 -2.411 1.00 0.00 C ATOM 306 CG1 ILE A 23 -6.546 0.137 -2.312 1.00 0.00 C ATOM 307 CG2 ILE A 23 -9.001 0.151 -1.833 1.00 0.00 C ATOM 308 CD1 ILE A 23 -6.603 1.482 -3.004 1.00 0.00 C ATOM 0 H ILE A 23 -5.727 -2.181 -2.227 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.247 -1.932 -0.728 1.00 0.00 H new ATOM 0 HB ILE A 23 -8.047 -0.862 -3.465 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -6.302 0.289 -1.261 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -5.737 -0.451 -2.745 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -9.066 1.108 -2.350 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.935 -0.396 -1.963 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.826 0.324 -0.771 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -5.645 1.990 -2.892 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -6.816 1.337 -4.063 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -7.390 2.089 -2.556 1.00 0.00 H new ATOM 320 N ASN A 24 -9.391 -2.773 -3.351 1.00 0.00 N ATOM 321 CA ASN A 24 -10.068 -3.742 -4.203 1.00 0.00 C ATOM 322 C ASN A 24 -9.068 -4.736 -4.792 1.00 0.00 C ATOM 323 O ASN A 24 -9.304 -5.944 -4.802 1.00 0.00 O ATOM 324 CB ASN A 24 -10.802 -3.029 -5.341 1.00 0.00 C ATOM 325 CG ASN A 24 -12.300 -3.246 -5.288 1.00 0.00 C ATOM 326 OD1 ASN A 24 -12.793 -4.329 -5.601 1.00 0.00 O ATOM 327 ND2 ASN A 24 -13.036 -2.213 -4.892 1.00 0.00 N ATOM 0 H ASN A 24 -9.736 -1.818 -3.445 1.00 0.00 H new ATOM 0 HA ASN A 24 -10.788 -4.283 -3.590 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.591 -1.961 -5.293 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.419 -3.387 -6.297 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -14.051 -2.301 -4.839 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -12.586 -1.333 -4.641 1.00 0.00 H new ATOM 334 N SER A 25 -7.944 -4.198 -5.265 1.00 0.00 N ATOM 335 CA SER A 25 -6.871 -4.992 -5.848 1.00 0.00 C ATOM 336 C SER A 25 -5.678 -4.096 -6.201 1.00 0.00 C ATOM 337 O SER A 25 -4.989 -4.318 -7.198 1.00 0.00 O ATOM 338 CB SER A 25 -7.366 -5.735 -7.095 1.00 0.00 C ATOM 339 OG SER A 25 -7.674 -7.087 -6.800 1.00 0.00 O ATOM 0 H SER A 25 -7.755 -3.196 -5.253 1.00 0.00 H new ATOM 0 HA SER A 25 -6.549 -5.730 -5.113 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.251 -5.236 -7.491 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.603 -5.695 -7.872 1.00 0.00 H new ATOM 0 HG SER A 25 -8.292 -7.123 -6.040 1.00 0.00 H new ATOM 345 N LYS A 26 -5.450 -3.074 -5.370 1.00 0.00 N ATOM 346 CA LYS A 26 -4.362 -2.132 -5.576 1.00 0.00 C ATOM 347 C LYS A 26 -3.773 -1.689 -4.246 1.00 0.00 C ATOM 348 O LYS A 26 -4.344 -1.932 -3.184 1.00 0.00 O ATOM 349 CB LYS A 26 -4.857 -0.910 -6.356 1.00 0.00 C ATOM 350 CG LYS A 26 -5.309 -1.228 -7.773 1.00 0.00 C ATOM 351 CD LYS A 26 -5.988 -0.032 -8.420 1.00 0.00 C ATOM 352 CE LYS A 26 -6.905 -0.451 -9.561 1.00 0.00 C ATOM 353 NZ LYS A 26 -6.142 -0.870 -10.773 1.00 0.00 N ATOM 0 H LYS A 26 -6.015 -2.883 -4.542 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.584 -2.633 -6.152 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.686 -0.456 -5.813 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.059 -0.169 -6.397 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.449 -1.528 -8.372 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.997 -2.074 -7.756 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.565 0.508 -7.670 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.231 0.656 -8.796 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.540 -1.273 -9.231 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.565 0.378 -9.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.807 -1.146 -11.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.555 -0.078 -11.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.531 -1.678 -10.537 1.00 0.00 H new ATOM 367 N CYS A 27 -2.618 -1.053 -4.326 1.00 0.00 N ATOM 368 CA CYS A 27 -1.913 -0.568 -3.156 1.00 0.00 C ATOM 369 C CYS A 27 -2.267 0.880 -2.845 1.00 0.00 C ATOM 370 O CYS A 27 -2.082 1.773 -3.673 1.00 0.00 O ATOM 371 CB CYS A 27 -0.414 -0.682 -3.382 1.00 0.00 C ATOM 372 SG CYS A 27 0.619 -0.024 -2.036 1.00 0.00 S ATOM 0 H CYS A 27 -2.142 -0.858 -5.207 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.215 -1.180 -2.306 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.163 -1.732 -3.532 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.160 -0.159 -4.304 1.00 0.00 H new ATOM 377 N LYS A 28 -2.734 1.095 -1.629 1.00 0.00 N ATOM 378 CA LYS A 28 -3.078 2.422 -1.148 1.00 0.00 C ATOM 379 C LYS A 28 -2.010 2.865 -0.161 1.00 0.00 C ATOM 380 O LYS A 28 -1.416 2.030 0.520 1.00 0.00 O ATOM 381 CB LYS A 28 -4.456 2.416 -0.479 1.00 0.00 C ATOM 382 CG LYS A 28 -4.841 3.736 0.175 1.00 0.00 C ATOM 383 CD LYS A 28 -5.231 4.782 -0.857 1.00 0.00 C ATOM 384 CE LYS A 28 -6.524 5.492 -0.475 1.00 0.00 C ATOM 385 NZ LYS A 28 -6.273 6.718 0.334 1.00 0.00 N ATOM 0 H LYS A 28 -2.886 0.354 -0.945 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.122 3.117 -1.986 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.208 2.161 -1.225 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.477 1.630 0.276 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -5.673 3.574 0.861 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.005 4.105 0.769 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.429 5.514 -0.955 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.350 4.307 -1.831 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.070 5.761 -1.379 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.159 4.809 0.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -7.180 7.169 0.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.775 6.460 1.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -5.689 7.382 -0.214 1.00 0.00 H new ATOM 399 N CYS A 29 -1.753 4.159 -0.087 1.00 0.00 N ATOM 400 CA CYS A 29 -0.736 4.660 0.826 1.00 0.00 C ATOM 401 C CYS A 29 -1.348 5.435 1.984 1.00 0.00 C ATOM 402 O CYS A 29 -2.408 6.049 1.852 1.00 0.00 O ATOM 403 CB CYS A 29 0.287 5.522 0.086 1.00 0.00 C ATOM 404 SG CYS A 29 1.386 4.585 -1.031 1.00 0.00 S ATOM 0 H CYS A 29 -2.226 4.875 -0.639 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.223 3.793 1.243 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.243 6.278 -0.494 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.897 6.051 0.818 1.00 0.00 H new ATOM 409 N TYR A 30 -0.663 5.384 3.120 1.00 0.00 N ATOM 410 CA TYR A 30 -1.109 6.059 4.334 1.00 0.00 C ATOM 411 C TYR A 30 -0.464 7.438 4.447 1.00 0.00 C ATOM 412 O TYR A 30 0.271 7.718 5.395 1.00 0.00 O ATOM 413 CB TYR A 30 -0.751 5.223 5.570 1.00 0.00 C ATOM 414 CG TYR A 30 -1.525 3.928 5.711 1.00 0.00 C ATOM 415 CD1 TYR A 30 -2.191 3.355 4.634 1.00 0.00 C ATOM 416 CD2 TYR A 30 -1.585 3.281 6.937 1.00 0.00 C ATOM 417 CE1 TYR A 30 -2.893 2.178 4.776 1.00 0.00 C ATOM 418 CE2 TYR A 30 -2.286 2.100 7.087 1.00 0.00 C ATOM 419 CZ TYR A 30 -2.939 1.553 6.004 1.00 0.00 C ATOM 420 OH TYR A 30 -3.640 0.379 6.150 1.00 0.00 O ATOM 0 H TYR A 30 0.215 4.875 3.226 1.00 0.00 H new ATOM 0 HA TYR A 30 -2.191 6.176 4.281 1.00 0.00 H new ATOM 0 HB2 TYR A 30 0.314 4.991 5.538 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -0.919 5.828 6.461 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -2.158 3.840 3.670 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -1.075 3.708 7.788 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -3.405 1.747 3.929 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -2.322 1.608 8.048 1.00 0.00 H new ATOM 0 HH TYR A 30 -3.571 0.070 7.077 1.00 0.00 H new ATOM 430 N LYS A 31 -0.744 8.291 3.467 1.00 0.00 N ATOM 431 CA LYS A 31 -0.200 9.647 3.441 1.00 0.00 C ATOM 432 C LYS A 31 -0.514 10.401 4.734 1.00 0.00 C ATOM 433 O LYS A 31 0.394 11.078 5.256 1.00 0.00 O ATOM 434 CB LYS A 31 -0.764 10.419 2.248 1.00 0.00 C ATOM 435 CG LYS A 31 0.287 10.818 1.228 1.00 0.00 C ATOM 436 CD LYS A 31 0.622 12.299 1.318 1.00 0.00 C ATOM 437 CE LYS A 31 -0.107 13.105 0.251 1.00 0.00 C ATOM 438 NZ LYS A 31 -0.174 14.555 0.593 1.00 0.00 N ATOM 439 OXT LYS A 31 -1.666 10.310 5.213 1.00 0.00 O ATOM 0 H LYS A 31 -1.348 8.067 2.676 1.00 0.00 H new ATOM 0 HA LYS A 31 0.883 9.567 3.346 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.521 9.808 1.756 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.265 11.317 2.611 1.00 0.00 H new ATOM 0 HG2 LYS A 31 1.191 10.230 1.387 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.072 10.586 0.225 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.353 12.674 2.305 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.698 12.437 1.207 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.400 12.982 -0.706 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -1.117 12.714 0.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.678 15.066 -0.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.680 14.676 1.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.790 14.935 0.684 1.00 0.00 H new TER 453 LYS A 31