USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 352 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 52 THR OG1 : rot -42:sc= 0.681 USER MOD Set 1.2: A 56 THR OG1 : rot 106:sc= 0.346 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl -170:sc= 0 (180deg=-0.135) USER MOD Single : A 11 SER OG : rot 54:sc= 0.0208 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.0181 USER MOD Single : A 22 GLN : amide:sc= -0.698 K(o=-0.7,f=-4.7!) USER MOD Single : A 23 SER OG : rot 180:sc= -0.344 USER MOD Single : A 32 THR OG1 : rot 82:sc= -0.292 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.425 USER MOD Single : A 50 CYS SG : rot 44:sc= -1.25 USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= -0.179 K(o=-0.18,f=-1.7!) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 30 N ASP A 3 18.585 -3.529 -6.736 1.00 0.00 N ATOM 31 CA ASP A 3 18.026 -2.752 -5.636 1.00 0.00 C ATOM 32 C ASP A 3 17.061 -1.693 -6.154 1.00 0.00 C ATOM 33 O ASP A 3 17.427 -0.856 -6.980 1.00 0.00 O ATOM 34 CB ASP A 3 19.146 -2.089 -4.830 1.00 0.00 C ATOM 35 CG ASP A 3 20.102 -1.303 -5.705 1.00 0.00 C ATOM 36 OD1 ASP A 3 20.907 -1.934 -6.422 1.00 0.00 O ATOM 37 OD2 ASP A 3 20.046 -0.055 -5.673 1.00 0.00 O ATOM 0 HA ASP A 3 17.475 -3.433 -4.987 1.00 0.00 H new ATOM 0 HB2 ASP A 3 18.709 -1.424 -4.086 1.00 0.00 H new ATOM 0 HB3 ASP A 3 19.701 -2.854 -4.287 1.00 0.00 H new ATOM 42 N VAL A 4 15.824 -1.737 -5.668 1.00 0.00 N ATOM 43 CA VAL A 4 14.803 -0.783 -6.085 1.00 0.00 C ATOM 44 C VAL A 4 14.832 0.468 -5.212 1.00 0.00 C ATOM 45 O VAL A 4 15.065 0.391 -4.006 1.00 0.00 O ATOM 46 CB VAL A 4 13.395 -1.406 -6.026 1.00 0.00 C ATOM 47 CG1 VAL A 4 12.369 -0.477 -6.657 1.00 0.00 C ATOM 48 CG2 VAL A 4 13.383 -2.764 -6.711 1.00 0.00 C ATOM 0 H VAL A 4 15.505 -2.424 -4.985 1.00 0.00 H new ATOM 0 HA VAL A 4 15.027 -0.509 -7.116 1.00 0.00 H new ATOM 0 HB VAL A 4 13.127 -1.548 -4.979 1.00 0.00 H new ATOM 0 HG11 VAL A 4 11.382 -0.936 -6.605 1.00 0.00 H new ATOM 0 HG12 VAL A 4 12.357 0.471 -6.119 1.00 0.00 H new ATOM 0 HG13 VAL A 4 12.632 -0.299 -7.700 1.00 0.00 H new ATOM 0 HG21 VAL A 4 12.380 -3.189 -6.659 1.00 0.00 H new ATOM 0 HG22 VAL A 4 13.674 -2.648 -7.755 1.00 0.00 H new ATOM 0 HG23 VAL A 4 14.085 -3.430 -6.210 1.00 0.00 H new ATOM 58 N LYS A 5 14.595 1.619 -5.833 1.00 0.00 N ATOM 59 CA LYS A 5 14.592 2.890 -5.117 1.00 0.00 C ATOM 60 C LYS A 5 13.416 3.756 -5.556 1.00 0.00 C ATOM 61 O LYS A 5 13.266 4.064 -6.739 1.00 0.00 O ATOM 62 CB LYS A 5 15.906 3.635 -5.357 1.00 0.00 C ATOM 63 CG LYS A 5 16.288 4.569 -4.222 1.00 0.00 C ATOM 64 CD LYS A 5 17.656 4.226 -3.656 1.00 0.00 C ATOM 65 CE LYS A 5 18.251 5.396 -2.891 1.00 0.00 C ATOM 66 NZ LYS A 5 19.708 5.553 -3.160 1.00 0.00 N ATOM 0 H LYS A 5 14.402 1.698 -6.832 1.00 0.00 H new ATOM 0 HA LYS A 5 14.490 2.681 -4.052 1.00 0.00 H new ATOM 0 HB2 LYS A 5 16.705 2.908 -5.504 1.00 0.00 H new ATOM 0 HB3 LYS A 5 15.825 4.210 -6.279 1.00 0.00 H new ATOM 0 HG2 LYS A 5 16.289 5.598 -4.581 1.00 0.00 H new ATOM 0 HG3 LYS A 5 15.540 4.508 -3.431 1.00 0.00 H new ATOM 0 HD2 LYS A 5 17.572 3.363 -2.995 1.00 0.00 H new ATOM 0 HD3 LYS A 5 18.326 3.942 -4.468 1.00 0.00 H new ATOM 0 HE2 LYS A 5 17.730 6.313 -3.167 1.00 0.00 H new ATOM 0 HE3 LYS A 5 18.093 5.249 -1.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 20.076 6.362 -2.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 20.209 4.688 -2.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 19.858 5.719 -4.176 1.00 0.00 H new ATOM 80 N CYS A 6 12.578 4.142 -4.598 1.00 0.00 N ATOM 81 CA CYS A 6 11.412 4.969 -4.888 1.00 0.00 C ATOM 82 C CYS A 6 11.702 6.445 -4.632 1.00 0.00 C ATOM 83 O CYS A 6 11.021 7.320 -5.166 1.00 0.00 O ATOM 84 CB CYS A 6 10.219 4.518 -4.044 1.00 0.00 C ATOM 85 SG CYS A 6 8.780 3.974 -5.022 1.00 0.00 S ATOM 0 H CYS A 6 12.685 3.895 -3.614 1.00 0.00 H new ATOM 0 HA CYS A 6 11.171 4.848 -5.944 1.00 0.00 H new ATOM 0 HB2 CYS A 6 10.534 3.700 -3.396 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.915 5.340 -3.396 1.00 0.00 H new ATOM 90 N ASP A 7 12.713 6.716 -3.811 1.00 0.00 N ATOM 91 CA ASP A 7 13.085 8.089 -3.486 1.00 0.00 C ATOM 92 C ASP A 7 14.551 8.179 -3.071 1.00 0.00 C ATOM 93 O ASP A 7 15.249 7.168 -2.998 1.00 0.00 O ATOM 94 CB ASP A 7 12.197 8.628 -2.363 1.00 0.00 C ATOM 95 CG ASP A 7 11.729 10.046 -2.624 1.00 0.00 C ATOM 96 OD1 ASP A 7 11.295 10.328 -3.762 1.00 0.00 O ATOM 97 OD2 ASP A 7 11.795 10.875 -1.692 1.00 0.00 O ATOM 0 H ASP A 7 13.288 6.004 -3.360 1.00 0.00 H new ATOM 0 HA ASP A 7 12.942 8.694 -4.381 1.00 0.00 H new ATOM 0 HB2 ASP A 7 11.330 7.978 -2.246 1.00 0.00 H new ATOM 0 HB3 ASP A 7 12.747 8.598 -1.423 1.00 0.00 H new ATOM 102 N MET A 8 15.009 9.399 -2.800 1.00 0.00 N ATOM 103 CA MET A 8 16.390 9.628 -2.390 1.00 0.00 C ATOM 104 C MET A 8 16.545 9.472 -0.880 1.00 0.00 C ATOM 105 O MET A 8 17.251 10.247 -0.235 1.00 0.00 O ATOM 106 CB MET A 8 16.845 11.025 -2.819 1.00 0.00 C ATOM 107 CG MET A 8 18.281 11.074 -3.313 1.00 0.00 C ATOM 108 SD MET A 8 19.149 12.564 -2.786 1.00 0.00 S ATOM 109 CE MET A 8 18.080 13.838 -3.451 1.00 0.00 C ATOM 0 H MET A 8 14.442 10.245 -2.857 1.00 0.00 H new ATOM 0 HA MET A 8 17.016 8.882 -2.879 1.00 0.00 H new ATOM 0 HB2 MET A 8 16.186 11.386 -3.609 1.00 0.00 H new ATOM 0 HB3 MET A 8 16.736 11.708 -1.976 1.00 0.00 H new ATOM 0 HG2 MET A 8 18.817 10.198 -2.947 1.00 0.00 H new ATOM 0 HG3 MET A 8 18.288 11.020 -4.402 1.00 0.00 H new ATOM 0 HE1 MET A 8 18.571 14.807 -3.363 1.00 0.00 H new ATOM 0 HE2 MET A 8 17.874 13.629 -4.501 1.00 0.00 H new ATOM 0 HE3 MET A 8 17.143 13.854 -2.894 1.00 0.00 H new ATOM 119 N GLU A 9 15.881 8.464 -0.323 1.00 0.00 N ATOM 120 CA GLU A 9 15.946 8.208 1.112 1.00 0.00 C ATOM 121 C GLU A 9 15.517 6.780 1.430 1.00 0.00 C ATOM 122 O GLU A 9 15.868 6.234 2.476 1.00 0.00 O ATOM 123 CB GLU A 9 15.065 9.201 1.873 1.00 0.00 C ATOM 124 CG GLU A 9 13.801 9.597 1.125 1.00 0.00 C ATOM 125 CD GLU A 9 13.262 10.945 1.563 1.00 0.00 C ATOM 126 OE1 GLU A 9 12.820 11.059 2.726 1.00 0.00 O ATOM 127 OE2 GLU A 9 13.285 11.888 0.743 1.00 0.00 O ATOM 0 H GLU A 9 15.293 7.812 -0.842 1.00 0.00 H new ATOM 0 HA GLU A 9 16.980 8.337 1.430 1.00 0.00 H new ATOM 0 HB2 GLU A 9 14.787 8.765 2.832 1.00 0.00 H new ATOM 0 HB3 GLU A 9 15.646 10.098 2.087 1.00 0.00 H new ATOM 0 HG2 GLU A 9 14.009 9.623 0.055 1.00 0.00 H new ATOM 0 HG3 GLU A 9 13.037 8.836 1.282 1.00 0.00 H new ATOM 134 N VAL A 10 14.755 6.179 0.520 1.00 0.00 N ATOM 135 CA VAL A 10 14.278 4.814 0.704 1.00 0.00 C ATOM 136 C VAL A 10 15.180 3.814 -0.015 1.00 0.00 C ATOM 137 O VAL A 10 15.883 4.167 -0.962 1.00 0.00 O ATOM 138 CB VAL A 10 12.827 4.657 0.200 1.00 0.00 C ATOM 139 CG1 VAL A 10 12.789 4.485 -1.312 1.00 0.00 C ATOM 140 CG2 VAL A 10 12.145 3.488 0.894 1.00 0.00 C ATOM 0 H VAL A 10 14.455 6.617 -0.351 1.00 0.00 H new ATOM 0 HA VAL A 10 14.303 4.606 1.774 1.00 0.00 H new ATOM 0 HB VAL A 10 12.282 5.568 0.446 1.00 0.00 H new ATOM 0 HG11 VAL A 10 11.755 4.377 -1.640 1.00 0.00 H new ATOM 0 HG12 VAL A 10 13.231 5.360 -1.789 1.00 0.00 H new ATOM 0 HG13 VAL A 10 13.353 3.595 -1.591 1.00 0.00 H new ATOM 0 HG21 VAL A 10 11.123 3.392 0.526 1.00 0.00 H new ATOM 0 HG22 VAL A 10 12.694 2.570 0.684 1.00 0.00 H new ATOM 0 HG23 VAL A 10 12.129 3.663 1.970 1.00 0.00 H new ATOM 150 N SER A 11 15.158 2.566 0.446 1.00 0.00 N ATOM 151 CA SER A 11 15.976 1.516 -0.149 1.00 0.00 C ATOM 152 C SER A 11 15.289 0.161 -0.040 1.00 0.00 C ATOM 153 O SER A 11 15.533 -0.597 0.900 1.00 0.00 O ATOM 154 CB SER A 11 17.347 1.463 0.527 1.00 0.00 C ATOM 155 OG SER A 11 17.229 1.604 1.932 1.00 0.00 O ATOM 0 H SER A 11 14.582 2.258 1.230 1.00 0.00 H new ATOM 0 HA SER A 11 16.109 1.750 -1.205 1.00 0.00 H new ATOM 0 HB2 SER A 11 17.835 0.517 0.293 1.00 0.00 H new ATOM 0 HB3 SER A 11 17.982 2.255 0.131 1.00 0.00 H new ATOM 0 HG SER A 11 16.600 0.936 2.276 1.00 0.00 H new ATOM 161 N CYS A 12 14.435 -0.140 -1.013 1.00 0.00 N ATOM 162 CA CYS A 12 13.717 -1.408 -1.041 1.00 0.00 C ATOM 163 C CYS A 12 14.393 -2.370 -2.011 1.00 0.00 C ATOM 164 O CYS A 12 14.174 -2.300 -3.220 1.00 0.00 O ATOM 165 CB CYS A 12 12.260 -1.188 -1.452 1.00 0.00 C ATOM 166 SG CYS A 12 11.431 0.163 -0.553 1.00 0.00 S ATOM 0 H CYS A 12 14.223 0.480 -1.795 1.00 0.00 H new ATOM 0 HA CYS A 12 13.735 -1.840 -0.041 1.00 0.00 H new ATOM 0 HB2 CYS A 12 12.223 -0.976 -2.520 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.705 -2.112 -1.291 1.00 0.00 H new ATOM 171 N PRO A 13 15.242 -3.277 -1.497 1.00 0.00 N ATOM 172 CA PRO A 13 15.963 -4.238 -2.329 1.00 0.00 C ATOM 173 C PRO A 13 15.097 -5.420 -2.756 1.00 0.00 C ATOM 174 O PRO A 13 13.869 -5.373 -2.659 1.00 0.00 O ATOM 175 CB PRO A 13 17.096 -4.691 -1.415 1.00 0.00 C ATOM 176 CG PRO A 13 16.521 -4.604 -0.046 1.00 0.00 C ATOM 177 CD PRO A 13 15.580 -3.428 -0.066 1.00 0.00 C ATOM 0 HA PRO A 13 16.299 -3.800 -3.269 1.00 0.00 H new ATOM 0 HB2 PRO A 13 17.414 -5.707 -1.649 1.00 0.00 H new ATOM 0 HB3 PRO A 13 17.972 -4.051 -1.520 1.00 0.00 H new ATOM 0 HG2 PRO A 13 15.994 -5.522 0.215 1.00 0.00 H new ATOM 0 HG3 PRO A 13 17.305 -4.464 0.698 1.00 0.00 H new ATOM 0 HD2 PRO A 13 14.692 -3.615 0.538 1.00 0.00 H new ATOM 0 HD3 PRO A 13 16.053 -2.530 0.331 1.00 0.00 H new ATOM 185 N ASP A 14 15.750 -6.470 -3.243 1.00 0.00 N ATOM 186 CA ASP A 14 15.058 -7.667 -3.708 1.00 0.00 C ATOM 187 C ASP A 14 14.048 -8.177 -2.685 1.00 0.00 C ATOM 188 O ASP A 14 14.394 -8.450 -1.536 1.00 0.00 O ATOM 189 CB ASP A 14 16.068 -8.769 -4.031 1.00 0.00 C ATOM 190 CG ASP A 14 16.929 -8.433 -5.233 1.00 0.00 C ATOM 191 OD1 ASP A 14 16.394 -8.417 -6.361 1.00 0.00 O ATOM 192 OD2 ASP A 14 18.138 -8.187 -5.045 1.00 0.00 O ATOM 0 H ASP A 14 16.766 -6.516 -3.326 1.00 0.00 H new ATOM 0 HA ASP A 14 14.510 -7.395 -4.610 1.00 0.00 H new ATOM 0 HB2 ASP A 14 16.708 -8.936 -3.165 1.00 0.00 H new ATOM 0 HB3 ASP A 14 15.536 -9.702 -4.219 1.00 0.00 H new ATOM 197 N GLY A 15 12.800 -8.318 -3.124 1.00 0.00 N ATOM 198 CA GLY A 15 11.752 -8.812 -2.252 1.00 0.00 C ATOM 199 C GLY A 15 11.025 -7.711 -1.503 1.00 0.00 C ATOM 200 O GLY A 15 10.163 -7.993 -0.672 1.00 0.00 O ATOM 0 H GLY A 15 12.497 -8.097 -4.073 1.00 0.00 H new ATOM 0 HA2 GLY A 15 11.031 -9.375 -2.845 1.00 0.00 H new ATOM 0 HA3 GLY A 15 12.185 -9.507 -1.532 1.00 0.00 H new ATOM 204 N TYR A 16 11.370 -6.458 -1.786 1.00 0.00 N ATOM 205 CA TYR A 16 10.733 -5.329 -1.113 1.00 0.00 C ATOM 206 C TYR A 16 10.021 -4.410 -2.100 1.00 0.00 C ATOM 207 O TYR A 16 10.366 -4.356 -3.280 1.00 0.00 O ATOM 208 CB TYR A 16 11.769 -4.518 -0.331 1.00 0.00 C ATOM 209 CG TYR A 16 12.380 -5.270 0.827 1.00 0.00 C ATOM 210 CD1 TYR A 16 13.433 -6.155 0.629 1.00 0.00 C ATOM 211 CD2 TYR A 16 11.903 -5.095 2.119 1.00 0.00 C ATOM 212 CE1 TYR A 16 13.990 -6.846 1.686 1.00 0.00 C ATOM 213 CE2 TYR A 16 12.456 -5.780 3.182 1.00 0.00 C ATOM 214 CZ TYR A 16 13.499 -6.655 2.962 1.00 0.00 C ATOM 215 OH TYR A 16 14.051 -7.342 4.019 1.00 0.00 O ATOM 0 H TYR A 16 12.081 -6.199 -2.470 1.00 0.00 H new ATOM 0 HA TYR A 16 9.992 -5.741 -0.428 1.00 0.00 H new ATOM 0 HB2 TYR A 16 12.563 -4.208 -1.011 1.00 0.00 H new ATOM 0 HB3 TYR A 16 11.298 -3.610 0.045 1.00 0.00 H new ATOM 0 HD1 TYR A 16 13.822 -6.304 -0.368 1.00 0.00 H new ATOM 0 HD2 TYR A 16 11.086 -4.411 2.295 1.00 0.00 H new ATOM 0 HE1 TYR A 16 14.806 -7.533 1.516 1.00 0.00 H new ATOM 0 HE2 TYR A 16 12.074 -5.631 4.181 1.00 0.00 H new ATOM 0 HH TYR A 16 13.591 -7.092 4.848 1.00 0.00 H new ATOM 225 N THR A 17 9.038 -3.674 -1.592 1.00 0.00 N ATOM 226 CA THR A 17 8.277 -2.731 -2.402 1.00 0.00 C ATOM 227 C THR A 17 8.230 -1.371 -1.715 1.00 0.00 C ATOM 228 O THR A 17 8.341 -1.285 -0.493 1.00 0.00 O ATOM 229 CB THR A 17 6.838 -3.221 -2.651 1.00 0.00 C ATOM 230 OG1 THR A 17 6.115 -2.249 -3.415 1.00 0.00 O ATOM 231 CG2 THR A 17 6.118 -3.477 -1.337 1.00 0.00 C ATOM 0 H THR A 17 8.748 -3.714 -0.615 1.00 0.00 H new ATOM 0 HA THR A 17 8.782 -2.648 -3.365 1.00 0.00 H new ATOM 0 HB THR A 17 6.888 -4.157 -3.208 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.202 -2.569 -3.571 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.104 -3.822 -1.539 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.654 -4.238 -0.771 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.079 -2.554 -0.758 1.00 0.00 H new ATOM 239 N CYS A 18 8.073 -0.310 -2.498 1.00 0.00 N ATOM 240 CA CYS A 18 8.024 1.038 -1.943 1.00 0.00 C ATOM 241 C CYS A 18 6.598 1.578 -1.921 1.00 0.00 C ATOM 242 O CYS A 18 5.929 1.640 -2.953 1.00 0.00 O ATOM 243 CB CYS A 18 8.928 1.976 -2.745 1.00 0.00 C ATOM 244 SG CYS A 18 8.565 2.017 -4.530 1.00 0.00 S ATOM 0 H CYS A 18 7.978 -0.356 -3.513 1.00 0.00 H new ATOM 0 HA CYS A 18 8.383 0.988 -0.915 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.834 2.985 -2.343 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.965 1.672 -2.603 1.00 0.00 H new ATOM 249 N CYS A 19 6.141 1.967 -0.734 1.00 0.00 N ATOM 250 CA CYS A 19 4.796 2.504 -0.566 1.00 0.00 C ATOM 251 C CYS A 19 4.787 3.651 0.439 1.00 0.00 C ATOM 252 O CYS A 19 5.354 3.542 1.526 1.00 0.00 O ATOM 253 CB CYS A 19 3.840 1.407 -0.095 1.00 0.00 C ATOM 254 SG CYS A 19 2.159 1.536 -0.786 1.00 0.00 S ATOM 0 H CYS A 19 6.685 1.920 0.128 1.00 0.00 H new ATOM 0 HA CYS A 19 4.465 2.883 -1.533 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.258 0.437 -0.363 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.777 1.437 0.993 1.00 0.00 H new ATOM 259 N ARG A 20 4.133 4.746 0.070 1.00 0.00 N ATOM 260 CA ARG A 20 4.040 5.911 0.939 1.00 0.00 C ATOM 261 C ARG A 20 3.322 5.560 2.238 1.00 0.00 C ATOM 262 O ARG A 20 2.528 4.619 2.284 1.00 0.00 O ATOM 263 CB ARG A 20 3.294 7.037 0.224 1.00 0.00 C ATOM 264 CG ARG A 20 4.189 7.921 -0.629 1.00 0.00 C ATOM 265 CD ARG A 20 4.806 9.045 0.187 1.00 0.00 C ATOM 266 NE ARG A 20 4.479 10.360 -0.357 1.00 0.00 N ATOM 267 CZ ARG A 20 3.276 10.919 -0.263 1.00 0.00 C ATOM 268 NH1 ARG A 20 2.289 10.281 0.354 1.00 0.00 N ATOM 269 NH2 ARG A 20 3.058 12.118 -0.785 1.00 0.00 N ATOM 0 H ARG A 20 3.659 4.851 -0.827 1.00 0.00 H new ATOM 0 HA ARG A 20 5.050 6.242 1.179 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.519 6.603 -0.408 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.790 7.655 0.967 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.980 7.317 -1.074 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.609 8.343 -1.450 1.00 0.00 H new ATOM 0 HD2 ARG A 20 4.454 8.981 1.217 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.889 8.922 0.212 1.00 0.00 H new ATOM 0 HE ARG A 20 5.215 10.879 -0.836 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.452 9.359 0.758 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.368 10.713 0.424 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.813 12.613 -1.259 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.135 12.546 -0.712 1.00 0.00 H new ATOM 283 N LEU A 21 3.603 6.321 3.290 1.00 0.00 N ATOM 284 CA LEU A 21 2.980 6.089 4.590 1.00 0.00 C ATOM 285 C LEU A 21 2.261 7.346 5.073 1.00 0.00 C ATOM 286 O LEU A 21 1.122 7.607 4.684 1.00 0.00 O ATOM 287 CB LEU A 21 4.032 5.649 5.612 1.00 0.00 C ATOM 288 CG LEU A 21 4.426 4.173 5.543 1.00 0.00 C ATOM 289 CD1 LEU A 21 5.614 3.896 6.451 1.00 0.00 C ATOM 290 CD2 LEU A 21 3.247 3.288 5.921 1.00 0.00 C ATOM 0 H LEU A 21 4.257 7.103 3.269 1.00 0.00 H new ATOM 0 HA LEU A 21 2.244 5.293 4.483 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.927 6.255 5.472 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.656 5.862 6.612 1.00 0.00 H new ATOM 0 HG LEU A 21 4.715 3.941 4.518 1.00 0.00 H new ATOM 0 HD11 LEU A 21 5.881 2.841 6.389 1.00 0.00 H new ATOM 0 HD12 LEU A 21 6.462 4.504 6.136 1.00 0.00 H new ATOM 0 HD13 LEU A 21 5.352 4.144 7.479 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.546 2.241 5.866 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.928 3.522 6.937 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.422 3.466 5.231 1.00 0.00 H new ATOM 302 N GLN A 22 2.934 8.130 5.910 1.00 0.00 N ATOM 303 CA GLN A 22 2.359 9.365 6.428 1.00 0.00 C ATOM 304 C GLN A 22 2.825 10.550 5.593 1.00 0.00 C ATOM 305 O GLN A 22 2.920 11.676 6.083 1.00 0.00 O ATOM 306 CB GLN A 22 2.742 9.570 7.897 1.00 0.00 C ATOM 307 CG GLN A 22 4.042 8.889 8.295 1.00 0.00 C ATOM 308 CD GLN A 22 3.823 7.707 9.219 1.00 0.00 C ATOM 309 OE1 GLN A 22 3.827 6.556 8.785 1.00 0.00 O ATOM 310 NE2 GLN A 22 3.628 7.988 10.503 1.00 0.00 N ATOM 0 H GLN A 22 3.877 7.931 6.243 1.00 0.00 H new ATOM 0 HA GLN A 22 1.273 9.291 6.365 1.00 0.00 H new ATOM 0 HB2 GLN A 22 2.828 10.639 8.094 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.937 9.193 8.528 1.00 0.00 H new ATOM 0 HG2 GLN A 22 4.561 8.552 7.397 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.692 9.614 8.786 1.00 0.00 H new ATOM 0 HE21 GLN A 22 3.633 8.958 10.819 1.00 0.00 H new ATOM 0 HE22 GLN A 22 3.474 7.234 11.172 1.00 0.00 H new ATOM 319 N SER A 23 3.121 10.272 4.323 1.00 0.00 N ATOM 320 CA SER A 23 3.590 11.291 3.387 1.00 0.00 C ATOM 321 C SER A 23 4.963 11.819 3.789 1.00 0.00 C ATOM 322 O SER A 23 5.529 12.680 3.115 1.00 0.00 O ATOM 323 CB SER A 23 2.591 12.444 3.296 1.00 0.00 C ATOM 324 OG SER A 23 1.297 12.035 3.701 1.00 0.00 O ATOM 0 H SER A 23 3.043 9.340 3.917 1.00 0.00 H new ATOM 0 HA SER A 23 3.676 10.823 2.406 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.927 13.270 3.923 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.554 12.816 2.272 1.00 0.00 H new ATOM 0 HG SER A 23 0.679 12.792 3.634 1.00 0.00 H new ATOM 330 N GLY A 24 5.499 11.288 4.883 1.00 0.00 N ATOM 331 CA GLY A 24 6.806 11.708 5.347 1.00 0.00 C ATOM 332 C GLY A 24 7.918 11.075 4.538 1.00 0.00 C ATOM 333 O GLY A 24 8.982 11.668 4.356 1.00 0.00 O ATOM 0 H GLY A 24 5.050 10.574 5.456 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.883 12.793 5.284 1.00 0.00 H new ATOM 0 HA3 GLY A 24 6.922 11.441 6.397 1.00 0.00 H new ATOM 337 N ALA A 25 7.658 9.866 4.051 1.00 0.00 N ATOM 338 CA ALA A 25 8.626 9.127 3.248 1.00 0.00 C ATOM 339 C ALA A 25 8.028 7.811 2.766 1.00 0.00 C ATOM 340 O ALA A 25 6.897 7.472 3.111 1.00 0.00 O ATOM 341 CB ALA A 25 9.896 8.869 4.045 1.00 0.00 C ATOM 0 H ALA A 25 6.777 9.374 4.200 1.00 0.00 H new ATOM 0 HA ALA A 25 8.880 9.732 2.378 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.606 8.317 3.429 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.338 9.820 4.344 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.656 8.285 4.934 1.00 0.00 H new ATOM 347 N TRP A 26 8.792 7.070 1.970 1.00 0.00 N ATOM 348 CA TRP A 26 8.326 5.791 1.450 1.00 0.00 C ATOM 349 C TRP A 26 8.717 4.653 2.383 1.00 0.00 C ATOM 350 O TRP A 26 9.604 4.800 3.224 1.00 0.00 O ATOM 351 CB TRP A 26 8.892 5.541 0.054 1.00 0.00 C ATOM 352 CG TRP A 26 8.477 6.576 -0.945 1.00 0.00 C ATOM 353 CD1 TRP A 26 9.066 7.787 -1.169 1.00 0.00 C ATOM 354 CD2 TRP A 26 7.373 6.492 -1.852 1.00 0.00 C ATOM 355 NE1 TRP A 26 8.397 8.460 -2.162 1.00 0.00 N ATOM 356 CE2 TRP A 26 7.353 7.685 -2.598 1.00 0.00 C ATOM 357 CE3 TRP A 26 6.400 5.521 -2.108 1.00 0.00 C ATOM 358 CZ2 TRP A 26 6.397 7.933 -3.580 1.00 0.00 C ATOM 359 CZ3 TRP A 26 5.453 5.768 -3.081 1.00 0.00 C ATOM 360 CH2 TRP A 26 5.458 6.965 -3.808 1.00 0.00 C ATOM 0 H TRP A 26 9.732 7.332 1.672 1.00 0.00 H new ATOM 0 HA TRP A 26 7.239 5.829 1.386 1.00 0.00 H new ATOM 0 HB2 TRP A 26 9.980 5.515 0.110 1.00 0.00 H new ATOM 0 HB3 TRP A 26 8.567 4.560 -0.292 1.00 0.00 H new ATOM 0 HD1 TRP A 26 9.931 8.161 -0.642 1.00 0.00 H new ATOM 0 HE1 TRP A 26 8.637 9.385 -2.517 1.00 0.00 H new ATOM 0 HE3 TRP A 26 6.390 4.594 -1.554 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 6.397 8.856 -4.141 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 4.695 5.026 -3.285 1.00 0.00 H new ATOM 0 HH2 TRP A 26 4.705 7.127 -4.565 1.00 0.00 H new ATOM 371 N GLY A 27 8.046 3.518 2.228 1.00 0.00 N ATOM 372 CA GLY A 27 8.333 2.367 3.065 1.00 0.00 C ATOM 373 C GLY A 27 8.642 1.125 2.256 1.00 0.00 C ATOM 374 O GLY A 27 8.141 0.961 1.143 1.00 0.00 O ATOM 0 H GLY A 27 7.309 3.373 1.538 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.180 2.595 3.713 1.00 0.00 H new ATOM 0 HA3 GLY A 27 7.479 2.171 3.713 1.00 0.00 H new ATOM 378 N CYS A 28 9.467 0.247 2.816 1.00 0.00 N ATOM 379 CA CYS A 28 9.840 -0.987 2.138 1.00 0.00 C ATOM 380 C CYS A 28 9.153 -2.190 2.767 1.00 0.00 C ATOM 381 O CYS A 28 9.434 -2.554 3.910 1.00 0.00 O ATOM 382 CB CYS A 28 11.357 -1.180 2.166 1.00 0.00 C ATOM 383 SG CYS A 28 12.285 0.119 1.290 1.00 0.00 S ATOM 0 H CYS A 28 9.889 0.368 3.737 1.00 0.00 H new ATOM 0 HA CYS A 28 9.512 -0.907 1.102 1.00 0.00 H new ATOM 0 HB2 CYS A 28 11.690 -1.213 3.203 1.00 0.00 H new ATOM 0 HB3 CYS A 28 11.598 -2.146 1.723 1.00 0.00 H new ATOM 388 N CYS A 29 8.263 -2.813 2.004 1.00 0.00 N ATOM 389 CA CYS A 29 7.542 -3.989 2.469 1.00 0.00 C ATOM 390 C CYS A 29 8.124 -5.233 1.807 1.00 0.00 C ATOM 391 O CYS A 29 8.256 -5.282 0.584 1.00 0.00 O ATOM 392 CB CYS A 29 6.047 -3.856 2.158 1.00 0.00 C ATOM 393 SG CYS A 29 5.172 -5.442 1.933 1.00 0.00 S ATOM 0 H CYS A 29 8.023 -2.521 1.057 1.00 0.00 H new ATOM 0 HA CYS A 29 7.653 -4.078 3.550 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.569 -3.304 2.967 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.929 -3.260 1.253 1.00 0.00 H new ATOM 398 N PRO A 30 8.507 -6.249 2.606 1.00 0.00 N ATOM 399 CA PRO A 30 9.101 -7.482 2.083 1.00 0.00 C ATOM 400 C PRO A 30 8.095 -8.377 1.373 1.00 0.00 C ATOM 401 O PRO A 30 8.204 -9.604 1.406 1.00 0.00 O ATOM 402 CB PRO A 30 9.657 -8.172 3.325 1.00 0.00 C ATOM 403 CG PRO A 30 8.842 -7.651 4.457 1.00 0.00 C ATOM 404 CD PRO A 30 8.414 -6.258 4.077 1.00 0.00 C ATOM 0 HA PRO A 30 9.855 -7.268 1.326 1.00 0.00 H new ATOM 0 HB2 PRO A 30 9.573 -9.256 3.245 1.00 0.00 H new ATOM 0 HB3 PRO A 30 10.714 -7.944 3.463 1.00 0.00 H new ATOM 0 HG2 PRO A 30 7.975 -8.287 4.635 1.00 0.00 H new ATOM 0 HG3 PRO A 30 9.423 -7.639 5.379 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.400 -6.045 4.415 1.00 0.00 H new ATOM 0 HD3 PRO A 30 9.063 -5.505 4.523 1.00 0.00 H new ATOM 412 N PHE A 31 7.140 -7.746 0.707 1.00 0.00 N ATOM 413 CA PHE A 31 6.116 -8.452 -0.052 1.00 0.00 C ATOM 414 C PHE A 31 5.274 -9.383 0.813 1.00 0.00 C ATOM 415 O PHE A 31 5.709 -9.853 1.864 1.00 0.00 O ATOM 416 CB PHE A 31 6.761 -9.247 -1.183 1.00 0.00 C ATOM 417 CG PHE A 31 6.110 -9.002 -2.507 1.00 0.00 C ATOM 418 CD1 PHE A 31 4.889 -9.580 -2.805 1.00 0.00 C ATOM 419 CD2 PHE A 31 6.711 -8.184 -3.446 1.00 0.00 C ATOM 420 CE1 PHE A 31 4.277 -9.349 -4.018 1.00 0.00 C ATOM 421 CE2 PHE A 31 6.109 -7.948 -4.663 1.00 0.00 C ATOM 422 CZ PHE A 31 4.887 -8.531 -4.952 1.00 0.00 C ATOM 0 H PHE A 31 7.052 -6.730 0.677 1.00 0.00 H new ATOM 0 HA PHE A 31 5.445 -7.695 -0.458 1.00 0.00 H new ATOM 0 HB2 PHE A 31 7.817 -8.986 -1.249 1.00 0.00 H new ATOM 0 HB3 PHE A 31 6.710 -10.310 -0.949 1.00 0.00 H new ATOM 0 HD1 PHE A 31 4.410 -10.220 -2.079 1.00 0.00 H new ATOM 0 HD2 PHE A 31 7.663 -7.725 -3.223 1.00 0.00 H new ATOM 0 HE1 PHE A 31 3.323 -9.806 -4.239 1.00 0.00 H new ATOM 0 HE2 PHE A 31 6.589 -7.310 -5.390 1.00 0.00 H new ATOM 0 HZ PHE A 31 4.411 -8.348 -5.904 1.00 0.00 H new ATOM 432 N THR A 32 4.060 -9.647 0.337 1.00 0.00 N ATOM 433 CA THR A 32 3.126 -10.529 1.026 1.00 0.00 C ATOM 434 C THR A 32 1.859 -10.713 0.201 1.00 0.00 C ATOM 435 O THR A 32 0.779 -10.954 0.743 1.00 0.00 O ATOM 436 CB THR A 32 2.747 -9.993 2.421 1.00 0.00 C ATOM 437 OG1 THR A 32 3.177 -8.634 2.563 1.00 0.00 O ATOM 438 CG2 THR A 32 3.373 -10.844 3.516 1.00 0.00 C ATOM 0 H THR A 32 3.698 -9.257 -0.533 1.00 0.00 H new ATOM 0 HA THR A 32 3.629 -11.487 1.152 1.00 0.00 H new ATOM 0 HB THR A 32 1.662 -10.040 2.518 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.522 -8.038 2.143 1.00 0.00 H new ATOM 0 HG21 THR A 32 3.092 -10.447 4.491 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.018 -11.871 3.426 1.00 0.00 H new ATOM 0 HG23 THR A 32 4.458 -10.825 3.416 1.00 0.00 H new ATOM 446 N GLN A 33 2.007 -10.595 -1.117 1.00 0.00 N ATOM 447 CA GLN A 33 0.886 -10.741 -2.042 1.00 0.00 C ATOM 448 C GLN A 33 -0.164 -9.659 -1.811 1.00 0.00 C ATOM 449 O GLN A 33 -1.208 -9.648 -2.463 1.00 0.00 O ATOM 450 CB GLN A 33 0.252 -12.126 -1.899 1.00 0.00 C ATOM 451 CG GLN A 33 1.240 -13.269 -2.063 1.00 0.00 C ATOM 452 CD GLN A 33 0.699 -14.586 -1.542 1.00 0.00 C ATOM 453 OE1 GLN A 33 1.148 -15.090 -0.512 1.00 0.00 O ATOM 454 NE2 GLN A 33 -0.269 -15.151 -2.254 1.00 0.00 N ATOM 0 H GLN A 33 2.899 -10.397 -1.570 1.00 0.00 H new ATOM 0 HA GLN A 33 1.273 -10.630 -3.055 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -0.218 -12.201 -0.918 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -0.539 -12.232 -2.641 1.00 0.00 H new ATOM 0 HG2 GLN A 33 1.494 -13.376 -3.118 1.00 0.00 H new ATOM 0 HG3 GLN A 33 2.163 -13.025 -1.536 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -0.610 -14.697 -3.101 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -0.671 -16.039 -1.954 1.00 0.00 H new ATOM 463 N ALA A 34 0.122 -8.748 -0.880 1.00 0.00 N ATOM 464 CA ALA A 34 -0.793 -7.659 -0.559 1.00 0.00 C ATOM 465 C ALA A 34 -0.208 -6.749 0.515 1.00 0.00 C ATOM 466 O ALA A 34 0.864 -7.018 1.058 1.00 0.00 O ATOM 467 CB ALA A 34 -2.137 -8.210 -0.102 1.00 0.00 C ATOM 0 H ALA A 34 0.984 -8.746 -0.335 1.00 0.00 H new ATOM 0 HA ALA A 34 -0.941 -7.069 -1.463 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -2.808 -7.384 0.134 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -2.572 -8.815 -0.898 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -1.995 -8.826 0.786 1.00 0.00 H new ATOM 473 N VAL A 35 -0.930 -5.674 0.817 1.00 0.00 N ATOM 474 CA VAL A 35 -0.512 -4.708 1.828 1.00 0.00 C ATOM 475 C VAL A 35 0.767 -3.976 1.432 1.00 0.00 C ATOM 476 O VAL A 35 1.585 -4.482 0.664 1.00 0.00 O ATOM 477 CB VAL A 35 -0.302 -5.369 3.210 1.00 0.00 C ATOM 478 CG1 VAL A 35 0.029 -4.318 4.259 1.00 0.00 C ATOM 479 CG2 VAL A 35 -1.539 -6.156 3.615 1.00 0.00 C ATOM 0 H VAL A 35 -1.818 -5.448 0.370 1.00 0.00 H new ATOM 0 HA VAL A 35 -1.326 -3.986 1.897 1.00 0.00 H new ATOM 0 HB VAL A 35 0.538 -6.059 3.139 1.00 0.00 H new ATOM 0 HG11 VAL A 35 0.173 -4.801 5.225 1.00 0.00 H new ATOM 0 HG12 VAL A 35 0.942 -3.795 3.975 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -0.791 -3.604 4.330 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -1.375 -6.615 4.590 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -2.396 -5.484 3.670 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -1.734 -6.933 2.876 1.00 0.00 H new ATOM 489 N CYS A 36 0.923 -2.782 1.986 1.00 0.00 N ATOM 490 CA CYS A 36 2.085 -1.943 1.742 1.00 0.00 C ATOM 491 C CYS A 36 2.192 -0.907 2.854 1.00 0.00 C ATOM 492 O CYS A 36 3.029 -0.005 2.813 1.00 0.00 O ATOM 493 CB CYS A 36 1.981 -1.257 0.377 1.00 0.00 C ATOM 494 SG CYS A 36 1.054 0.312 0.397 1.00 0.00 S ATOM 0 H CYS A 36 0.242 -2.367 2.621 1.00 0.00 H new ATOM 0 HA CYS A 36 2.982 -2.563 1.735 1.00 0.00 H new ATOM 0 HB2 CYS A 36 2.986 -1.067 0.001 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.502 -1.940 -0.325 1.00 0.00 H new ATOM 591 N CYS A 43 4.123 -6.188 6.478 1.00 0.00 N ATOM 592 CA CYS A 43 2.915 -5.811 5.752 1.00 0.00 C ATOM 593 C CYS A 43 1.790 -6.799 6.053 1.00 0.00 C ATOM 594 O CYS A 43 1.216 -7.402 5.146 1.00 0.00 O ATOM 595 CB CYS A 43 3.207 -5.774 4.248 1.00 0.00 C ATOM 596 SG CYS A 43 4.943 -6.152 3.824 1.00 0.00 S ATOM 0 HA CYS A 43 2.598 -4.819 6.075 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.556 -6.488 3.743 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.956 -4.786 3.863 1.00 0.00 H new ATOM 601 N CYS A 44 1.495 -6.964 7.343 1.00 0.00 N ATOM 602 CA CYS A 44 0.456 -7.887 7.792 1.00 0.00 C ATOM 603 C CYS A 44 0.693 -9.282 7.214 1.00 0.00 C ATOM 604 O CYS A 44 0.114 -9.647 6.190 1.00 0.00 O ATOM 605 CB CYS A 44 -0.942 -7.387 7.406 1.00 0.00 C ATOM 606 SG CYS A 44 -1.042 -5.612 6.996 1.00 0.00 S ATOM 0 H CYS A 44 1.965 -6.466 8.099 1.00 0.00 H new ATOM 0 HA CYS A 44 0.508 -7.939 8.879 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.293 -7.962 6.549 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -1.625 -7.593 8.230 1.00 0.00 H new ATOM 611 N PRO A 45 1.566 -10.079 7.862 1.00 0.00 N ATOM 612 CA PRO A 45 1.897 -11.435 7.408 1.00 0.00 C ATOM 613 C PRO A 45 0.775 -12.444 7.655 1.00 0.00 C ATOM 614 O PRO A 45 0.909 -13.344 8.484 1.00 0.00 O ATOM 615 CB PRO A 45 3.127 -11.792 8.243 1.00 0.00 C ATOM 616 CG PRO A 45 2.981 -10.990 9.489 1.00 0.00 C ATOM 617 CD PRO A 45 2.310 -9.708 9.082 1.00 0.00 C ATOM 0 HA PRO A 45 2.061 -11.467 6.331 1.00 0.00 H new ATOM 0 HB2 PRO A 45 3.162 -12.859 8.461 1.00 0.00 H new ATOM 0 HB3 PRO A 45 4.049 -11.543 7.717 1.00 0.00 H new ATOM 0 HG2 PRO A 45 2.385 -11.524 10.229 1.00 0.00 H new ATOM 0 HG3 PRO A 45 3.952 -10.795 9.943 1.00 0.00 H new ATOM 0 HD2 PRO A 45 1.644 -9.339 9.862 1.00 0.00 H new ATOM 0 HD3 PRO A 45 3.037 -8.920 8.885 1.00 0.00 H new ATOM 625 N ALA A 46 -0.321 -12.293 6.914 1.00 0.00 N ATOM 626 CA ALA A 46 -1.472 -13.190 7.025 1.00 0.00 C ATOM 627 C ALA A 46 -2.100 -13.153 8.415 1.00 0.00 C ATOM 628 O ALA A 46 -1.415 -12.954 9.417 1.00 0.00 O ATOM 629 CB ALA A 46 -1.073 -14.613 6.662 1.00 0.00 C ATOM 0 H ALA A 46 -0.437 -11.551 6.224 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.225 -12.838 6.320 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -1.940 -15.268 6.750 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -0.702 -14.637 5.637 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.290 -14.955 7.339 1.00 0.00 H new ATOM 635 N GLY A 47 -3.415 -13.346 8.464 1.00 0.00 N ATOM 636 CA GLY A 47 -4.124 -13.329 9.731 1.00 0.00 C ATOM 637 C GLY A 47 -4.498 -11.925 10.152 1.00 0.00 C ATOM 638 O GLY A 47 -5.429 -11.726 10.932 1.00 0.00 O ATOM 0 H GLY A 47 -4.003 -13.514 7.647 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -5.026 -13.936 9.650 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -3.502 -13.785 10.501 1.00 0.00 H new ATOM 642 N PHE A 48 -3.758 -10.952 9.638 1.00 0.00 N ATOM 643 CA PHE A 48 -3.989 -9.555 9.957 1.00 0.00 C ATOM 644 C PHE A 48 -4.331 -8.755 8.709 1.00 0.00 C ATOM 645 O PHE A 48 -4.415 -9.297 7.607 1.00 0.00 O ATOM 646 CB PHE A 48 -2.743 -8.967 10.616 1.00 0.00 C ATOM 647 CG PHE A 48 -1.907 -9.992 11.324 1.00 0.00 C ATOM 648 CD1 PHE A 48 -2.336 -10.544 12.517 1.00 0.00 C ATOM 649 CD2 PHE A 48 -0.693 -10.400 10.796 1.00 0.00 C ATOM 650 CE1 PHE A 48 -1.570 -11.487 13.175 1.00 0.00 C ATOM 651 CE2 PHE A 48 0.080 -11.342 11.450 1.00 0.00 C ATOM 652 CZ PHE A 48 -0.360 -11.887 12.641 1.00 0.00 C ATOM 0 H PHE A 48 -2.985 -11.110 8.992 1.00 0.00 H new ATOM 0 HA PHE A 48 -4.834 -9.497 10.643 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -2.136 -8.475 9.856 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -3.045 -8.199 11.328 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -3.281 -10.234 12.939 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -0.347 -9.978 9.864 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -1.917 -11.911 14.106 1.00 0.00 H new ATOM 0 HE2 PHE A 48 1.026 -11.651 11.031 1.00 0.00 H new ATOM 0 HZ PHE A 48 0.241 -12.624 13.153 1.00 0.00 H new ATOM 662 N THR A 49 -4.520 -7.459 8.901 1.00 0.00 N ATOM 663 CA THR A 49 -4.846 -6.554 7.809 1.00 0.00 C ATOM 664 C THR A 49 -4.625 -5.109 8.238 1.00 0.00 C ATOM 665 O THR A 49 -4.529 -4.821 9.434 1.00 0.00 O ATOM 666 CB THR A 49 -6.306 -6.726 7.346 1.00 0.00 C ATOM 667 OG1 THR A 49 -6.727 -5.572 6.607 1.00 0.00 O ATOM 668 CG2 THR A 49 -7.232 -6.936 8.533 1.00 0.00 C ATOM 0 H THR A 49 -4.452 -7.006 9.813 1.00 0.00 H new ATOM 0 HA THR A 49 -4.187 -6.799 6.976 1.00 0.00 H new ATOM 0 HB THR A 49 -6.356 -7.607 6.706 1.00 0.00 H new ATOM 0 HG1 THR A 49 -7.655 -5.691 6.315 1.00 0.00 H new ATOM 0 HG21 THR A 49 -8.256 -7.055 8.179 1.00 0.00 H new ATOM 0 HG22 THR A 49 -6.930 -7.831 9.076 1.00 0.00 H new ATOM 0 HG23 THR A 49 -7.175 -6.073 9.196 1.00 0.00 H new ATOM 676 N CYS A 50 -4.552 -4.207 7.261 1.00 0.00 N ATOM 677 CA CYS A 50 -4.349 -2.788 7.539 1.00 0.00 C ATOM 678 C CYS A 50 -5.682 -2.121 7.855 1.00 0.00 C ATOM 679 O CYS A 50 -6.554 -2.015 6.993 1.00 0.00 O ATOM 680 CB CYS A 50 -3.699 -2.093 6.339 1.00 0.00 C ATOM 681 SG CYS A 50 -1.876 -2.132 6.321 1.00 0.00 S ATOM 0 H CYS A 50 -4.631 -4.434 6.270 1.00 0.00 H new ATOM 0 HA CYS A 50 -3.687 -2.698 8.400 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -4.067 -2.560 5.425 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -4.025 -1.053 6.320 1.00 0.00 H new ATOM 0 HG CYS A 50 -1.464 -3.323 6.639 1.00 0.00 H new ATOM 686 N ASP A 51 -5.839 -1.680 9.099 1.00 0.00 N ATOM 687 CA ASP A 51 -7.071 -1.031 9.530 1.00 0.00 C ATOM 688 C ASP A 51 -6.785 0.306 10.203 1.00 0.00 C ATOM 689 O ASP A 51 -5.642 0.765 10.232 1.00 0.00 O ATOM 690 CB ASP A 51 -7.840 -1.940 10.491 1.00 0.00 C ATOM 691 CG ASP A 51 -8.336 -3.205 9.818 1.00 0.00 C ATOM 692 OD1 ASP A 51 -9.152 -3.097 8.878 1.00 0.00 O ATOM 693 OD2 ASP A 51 -7.908 -4.303 10.230 1.00 0.00 O ATOM 0 H ASP A 51 -5.128 -1.760 9.826 1.00 0.00 H new ATOM 0 HA ASP A 51 -7.678 -0.846 8.644 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -7.196 -2.206 11.329 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -8.689 -1.394 10.903 1.00 0.00 H new ATOM 698 N THR A 52 -7.839 0.918 10.745 1.00 0.00 N ATOM 699 CA THR A 52 -7.734 2.204 11.431 1.00 0.00 C ATOM 700 C THR A 52 -7.309 3.315 10.475 1.00 0.00 C ATOM 701 O THR A 52 -6.875 4.384 10.905 1.00 0.00 O ATOM 702 CB THR A 52 -6.747 2.145 12.618 1.00 0.00 C ATOM 703 OG1 THR A 52 -5.414 2.416 12.170 1.00 0.00 O ATOM 704 CG2 THR A 52 -6.793 0.781 13.294 1.00 0.00 C ATOM 0 H THR A 52 -8.785 0.537 10.720 1.00 0.00 H new ATOM 0 HA THR A 52 -8.729 2.428 11.816 1.00 0.00 H new ATOM 0 HB THR A 52 -7.044 2.904 13.342 1.00 0.00 H new ATOM 0 HG1 THR A 52 -5.252 1.949 11.324 1.00 0.00 H new ATOM 0 HG21 THR A 52 -6.090 0.764 14.127 1.00 0.00 H new ATOM 0 HG22 THR A 52 -7.800 0.593 13.666 1.00 0.00 H new ATOM 0 HG23 THR A 52 -6.522 0.009 12.574 1.00 0.00 H new ATOM 712 N GLN A 53 -7.447 3.055 9.175 1.00 0.00 N ATOM 713 CA GLN A 53 -7.088 4.031 8.147 1.00 0.00 C ATOM 714 C GLN A 53 -5.635 4.472 8.280 1.00 0.00 C ATOM 715 O GLN A 53 -5.210 5.442 7.650 1.00 0.00 O ATOM 716 CB GLN A 53 -8.004 5.252 8.231 1.00 0.00 C ATOM 717 CG GLN A 53 -8.435 5.786 6.874 1.00 0.00 C ATOM 718 CD GLN A 53 -9.934 5.696 6.665 1.00 0.00 C ATOM 719 OE1 GLN A 53 -10.447 4.688 6.180 1.00 0.00 O ATOM 720 NE2 GLN A 53 -10.647 6.756 7.031 1.00 0.00 N ATOM 0 H GLN A 53 -7.806 2.174 8.808 1.00 0.00 H new ATOM 0 HA GLN A 53 -7.212 3.549 7.178 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -8.891 4.991 8.808 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -7.491 6.044 8.777 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -8.120 6.825 6.779 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -7.927 5.226 6.089 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -10.181 7.571 7.429 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -11.660 6.754 6.914 1.00 0.00 H new ATOM 729 N LYS A 54 -4.877 3.758 9.101 1.00 0.00 N ATOM 730 CA LYS A 54 -3.472 4.077 9.315 1.00 0.00 C ATOM 731 C LYS A 54 -2.579 2.969 8.770 1.00 0.00 C ATOM 732 O LYS A 54 -1.362 3.128 8.677 1.00 0.00 O ATOM 733 CB LYS A 54 -3.196 4.284 10.806 1.00 0.00 C ATOM 734 CG LYS A 54 -2.679 5.672 11.142 1.00 0.00 C ATOM 735 CD LYS A 54 -1.233 5.851 10.708 1.00 0.00 C ATOM 736 CE LYS A 54 -0.332 6.170 11.890 1.00 0.00 C ATOM 737 NZ LYS A 54 0.019 7.616 11.947 1.00 0.00 N ATOM 0 H LYS A 54 -5.212 2.953 9.630 1.00 0.00 H new ATOM 0 HA LYS A 54 -3.246 5.000 8.780 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -4.114 4.102 11.365 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -2.468 3.544 11.138 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -3.302 6.421 10.653 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -2.761 5.841 12.216 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -0.884 4.942 10.218 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -1.169 6.654 9.973 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -0.831 5.881 12.815 1.00 0.00 H new ATOM 0 HE3 LYS A 54 0.580 5.578 11.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 0.634 7.792 12.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 0.518 7.887 11.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -0.850 8.181 12.038 1.00 0.00 H new ATOM 751 N GLY A 55 -3.195 1.847 8.413 1.00 0.00 N ATOM 752 CA GLY A 55 -2.442 0.728 7.883 1.00 0.00 C ATOM 753 C GLY A 55 -1.875 -0.152 8.977 1.00 0.00 C ATOM 754 O GLY A 55 -0.773 -0.688 8.844 1.00 0.00 O ATOM 0 H GLY A 55 -4.201 1.694 8.482 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -3.087 0.132 7.238 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -1.628 1.102 7.262 1.00 0.00 H new ATOM 758 N THR A 56 -2.628 -0.303 10.061 1.00 0.00 N ATOM 759 CA THR A 56 -2.193 -1.127 11.182 1.00 0.00 C ATOM 760 C THR A 56 -2.557 -2.589 10.957 1.00 0.00 C ATOM 761 O THR A 56 -3.734 -2.936 10.873 1.00 0.00 O ATOM 762 CB THR A 56 -2.817 -0.654 12.510 1.00 0.00 C ATOM 763 OG1 THR A 56 -3.251 0.708 12.395 1.00 0.00 O ATOM 764 CG2 THR A 56 -1.817 -0.779 13.649 1.00 0.00 C ATOM 0 H THR A 56 -3.541 0.134 10.187 1.00 0.00 H new ATOM 0 HA THR A 56 -1.110 -1.026 11.246 1.00 0.00 H new ATOM 0 HB THR A 56 -3.676 -1.288 12.728 1.00 0.00 H new ATOM 0 HG1 THR A 56 -4.228 0.735 12.326 1.00 0.00 H new ATOM 0 HG21 THR A 56 -2.278 -0.440 14.577 1.00 0.00 H new ATOM 0 HG22 THR A 56 -1.514 -1.821 13.754 1.00 0.00 H new ATOM 0 HG23 THR A 56 -0.942 -0.166 13.434 1.00 0.00 H new ATOM 772 N CYS A 57 -1.540 -3.440 10.863 1.00 0.00 N ATOM 773 CA CYS A 57 -1.751 -4.869 10.645 1.00 0.00 C ATOM 774 C CYS A 57 -2.037 -5.584 11.956 1.00 0.00 C ATOM 775 O CYS A 57 -1.149 -5.746 12.794 1.00 0.00 O ATOM 776 CB CYS A 57 -0.523 -5.499 9.986 1.00 0.00 C ATOM 777 SG CYS A 57 0.015 -4.675 8.456 1.00 0.00 S ATOM 0 H CYS A 57 -0.560 -3.165 10.934 1.00 0.00 H new ATOM 0 HA CYS A 57 -2.613 -4.978 9.986 1.00 0.00 H new ATOM 0 HB2 CYS A 57 0.302 -5.489 10.699 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -0.741 -6.544 9.764 1.00 0.00 H new ATOM 782 N GLU A 58 -3.280 -6.016 12.128 1.00 0.00 N ATOM 783 CA GLU A 58 -3.676 -6.721 13.344 1.00 0.00 C ATOM 784 C GLU A 58 -4.579 -7.903 13.025 1.00 0.00 C ATOM 785 O GLU A 58 -5.225 -7.933 11.978 1.00 0.00 O ATOM 786 CB GLU A 58 -4.380 -5.771 14.317 1.00 0.00 C ATOM 787 CG GLU A 58 -4.785 -4.443 13.695 1.00 0.00 C ATOM 788 CD GLU A 58 -5.194 -3.415 14.731 1.00 0.00 C ATOM 789 OE1 GLU A 58 -5.846 -3.800 15.724 1.00 0.00 O ATOM 790 OE2 GLU A 58 -4.861 -2.224 14.550 1.00 0.00 O ATOM 0 H GLU A 58 -4.029 -5.892 11.446 1.00 0.00 H new ATOM 0 HA GLU A 58 -2.769 -7.099 13.816 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -5.269 -6.263 14.711 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -3.721 -5.579 15.163 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -3.953 -4.052 13.109 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -5.612 -4.607 13.005 1.00 0.00 H new ATOM 797 N GLN A 59 -4.614 -8.879 13.932 1.00 0.00 N ATOM 798 CA GLN A 59 -5.433 -10.074 13.744 1.00 0.00 C ATOM 799 C GLN A 59 -6.903 -9.778 13.982 1.00 0.00 C ATOM 800 O GLN A 59 -7.638 -10.610 14.515 1.00 0.00 O ATOM 801 CB GLN A 59 -4.964 -11.198 14.670 1.00 0.00 C ATOM 802 CG GLN A 59 -4.931 -12.562 14.003 1.00 0.00 C ATOM 803 CD GLN A 59 -5.190 -13.694 14.979 1.00 0.00 C ATOM 804 OE1 GLN A 59 -5.874 -13.516 15.987 1.00 0.00 O ATOM 805 NE2 GLN A 59 -4.643 -14.867 14.683 1.00 0.00 N ATOM 0 H GLN A 59 -4.085 -8.865 14.804 1.00 0.00 H new ATOM 0 HA GLN A 59 -5.316 -10.397 12.710 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -3.967 -10.960 15.040 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -5.624 -11.243 15.537 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -5.678 -12.593 13.210 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -3.959 -12.709 13.532 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -4.083 -14.970 13.837 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -4.783 -15.666 15.302 1.00 0.00 H new ATOM 814 N LYS A 60 -7.315 -8.591 13.561 1.00 0.00 N ATOM 815 CA LYS A 60 -8.693 -8.145 13.693 1.00 0.00 C ATOM 816 C LYS A 60 -8.808 -6.659 13.367 1.00 0.00 C ATOM 817 O LYS A 60 -7.859 -6.049 12.871 1.00 0.00 O ATOM 818 CB LYS A 60 -9.220 -8.412 15.106 1.00 0.00 C ATOM 819 CG LYS A 60 -8.528 -7.593 16.186 1.00 0.00 C ATOM 820 CD LYS A 60 -9.359 -7.530 17.458 1.00 0.00 C ATOM 821 CE LYS A 60 -9.411 -8.878 18.161 1.00 0.00 C ATOM 822 NZ LYS A 60 -10.793 -9.222 18.597 1.00 0.00 N ATOM 0 H LYS A 60 -6.701 -7.909 13.117 1.00 0.00 H new ATOM 0 HA LYS A 60 -9.298 -8.710 12.984 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -10.289 -8.199 15.131 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -9.100 -9.471 15.334 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -7.555 -8.030 16.408 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -8.347 -6.583 15.818 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -8.938 -6.784 18.132 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -10.371 -7.206 17.216 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -9.038 -9.652 17.490 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -8.750 -8.862 19.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -10.787 -10.147 19.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -11.140 -8.497 19.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -11.419 -9.263 17.767 1.00 0.00 H new ATOM 836 N LEU A 61 -9.970 -6.080 13.651 1.00 0.00 N ATOM 837 CA LEU A 61 -10.201 -4.664 13.389 1.00 0.00 C ATOM 838 C LEU A 61 -10.505 -3.919 14.686 1.00 0.00 C ATOM 839 O LEU A 61 -11.366 -4.334 15.462 1.00 0.00 O ATOM 840 CB LEU A 61 -11.355 -4.484 12.397 1.00 0.00 C ATOM 841 CG LEU A 61 -11.773 -5.749 11.644 1.00 0.00 C ATOM 842 CD1 LEU A 61 -13.202 -6.131 11.995 1.00 0.00 C ATOM 843 CD2 LEU A 61 -11.630 -5.547 10.143 1.00 0.00 C ATOM 0 H LEU A 61 -10.765 -6.569 14.062 1.00 0.00 H new ATOM 0 HA LEU A 61 -9.294 -4.246 12.952 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -12.220 -4.100 12.937 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -11.071 -3.724 11.669 1.00 0.00 H new ATOM 0 HG LEU A 61 -11.115 -6.563 11.947 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -13.482 -7.033 11.450 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -13.276 -6.317 13.067 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -13.874 -5.318 11.720 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -11.931 -6.456 9.623 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -12.265 -4.720 9.825 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -10.591 -5.320 9.904 1.00 0.00 H new ATOM 855 N ALA A 62 -9.792 -2.818 14.918 1.00 0.00 N ATOM 856 CA ALA A 62 -9.989 -2.023 16.125 1.00 0.00 C ATOM 857 C ALA A 62 -10.369 -0.588 15.779 1.00 0.00 C ATOM 858 O ALA A 62 -11.225 0.011 16.430 1.00 0.00 O ATOM 859 CB ALA A 62 -8.734 -2.046 16.984 1.00 0.00 C ATOM 0 H ALA A 62 -9.075 -2.459 14.287 1.00 0.00 H new ATOM 0 HA ALA A 62 -10.810 -2.463 16.691 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -8.896 -1.448 17.881 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -8.507 -3.073 17.268 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -7.899 -1.633 16.419 1.00 0.00 H new