USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 334 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 33 LYS NZ :NH3+ -122:sc= 0.969 (180deg=0.0678) USER MOD Set 1.2: A 44 TYR OH : rot 151:sc= 0.691 USER MOD Set 2.1: A 2 SER OG : rot -126:sc= 1.02 USER MOD Set 2.2: A 13 TYR OH : rot -30:sc= 0.874 USER MOD Single : A 1 LYS N :NH3+ -134:sc= 1.52 (180deg=-0.034) USER MOD Single : A 1 LYS NZ :NH3+ -130:sc= 0.759 (180deg=-0.182) USER MOD Single : A 6 ASN : amide:sc= 0.413 K(o=0.41,f=-4.1!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.00178 USER MOD Single : A 11 ASN : amide:sc= -0.643 X(o=-0.64,f=-0.76) USER MOD Single : A 14 ASN : amide:sc= -0.783 X(o=-0.78,f=-1.1) USER MOD Single : A 19 THR OG1 : rot 5:sc= 0.792 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 177:sc= 0.525 (180deg=0.519) USER MOD Single : A 30 SER OG : rot 147:sc= 1.94 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0.0111 USER MOD Single : A 39 THR OG1 : rot 41:sc= 0.371 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.225 0.468 -0.087 1.00 0.00 N ATOM 2 CA LYS A 1 2.294 0.676 -1.081 1.00 0.00 C ATOM 3 C LYS A 1 3.257 1.785 -0.664 1.00 0.00 C ATOM 4 O LYS A 1 2.959 2.568 0.236 1.00 0.00 O ATOM 5 CB LYS A 1 1.722 1.087 -2.444 1.00 0.00 C ATOM 6 CG LYS A 1 0.778 0.083 -3.097 1.00 0.00 C ATOM 7 CD LYS A 1 0.477 0.500 -4.548 1.00 0.00 C ATOM 8 CE LYS A 1 -0.173 1.888 -4.684 1.00 0.00 C ATOM 9 NZ LYS A 1 0.809 2.984 -4.817 1.00 0.00 N ATOM 0 H1 LYS A 1 1.112 -0.550 0.093 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.476 0.951 0.799 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.332 0.856 -0.451 1.00 0.00 H new ATOM 0 HA LYS A 1 2.816 -0.278 -1.147 1.00 0.00 H new ATOM 0 HB2 LYS A 1 1.191 2.032 -2.324 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.553 1.272 -3.125 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.226 -0.911 -3.082 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -0.150 0.023 -2.529 1.00 0.00 H new ATOM 0 HD2 LYS A 1 1.406 0.489 -5.117 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -0.181 -0.243 -4.998 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -0.829 1.890 -5.554 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -0.799 2.075 -3.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 0.582 3.738 -4.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 1.764 2.620 -4.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 0.773 3.367 -5.783 1.00 0.00 H new ATOM 25 N SER A 2 4.356 1.909 -1.417 1.00 0.00 N ATOM 26 CA SER A 2 5.068 3.168 -1.551 1.00 0.00 C ATOM 27 C SER A 2 4.193 4.140 -2.349 1.00 0.00 C ATOM 28 O SER A 2 3.365 3.717 -3.157 1.00 0.00 O ATOM 29 CB SER A 2 6.413 2.939 -2.238 1.00 0.00 C ATOM 30 OG SER A 2 7.184 2.010 -1.508 1.00 0.00 O ATOM 0 H SER A 2 4.768 1.140 -1.945 1.00 0.00 H new ATOM 0 HA SER A 2 5.270 3.595 -0.569 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.253 2.572 -3.252 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.952 3.883 -2.322 1.00 0.00 H new ATOM 0 HG SER A 2 8.060 2.400 -1.305 1.00 0.00 H new ATOM 36 N CYS A 3 4.347 5.437 -2.078 1.00 0.00 N ATOM 37 CA CYS A 3 3.303 6.421 -2.299 1.00 0.00 C ATOM 38 C CYS A 3 3.978 7.728 -2.722 1.00 0.00 C ATOM 39 O CYS A 3 4.411 8.502 -1.871 1.00 0.00 O ATOM 40 CB CYS A 3 2.511 6.517 -0.976 1.00 0.00 C ATOM 41 SG CYS A 3 0.715 6.693 -1.072 1.00 0.00 S ATOM 0 H CYS A 3 5.208 5.830 -1.697 1.00 0.00 H new ATOM 0 HA CYS A 3 2.601 6.163 -3.092 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.728 5.623 -0.392 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.900 7.367 -0.415 1.00 0.00 H new ATOM 46 N CYS A 4 4.103 7.946 -4.039 1.00 0.00 N ATOM 47 CA CYS A 4 4.934 8.986 -4.637 1.00 0.00 C ATOM 48 C CYS A 4 4.080 9.993 -5.415 1.00 0.00 C ATOM 49 O CYS A 4 3.075 9.609 -6.014 1.00 0.00 O ATOM 50 CB CYS A 4 5.954 8.353 -5.587 1.00 0.00 C ATOM 51 SG CYS A 4 7.202 7.293 -4.820 1.00 0.00 S ATOM 0 H CYS A 4 3.611 7.383 -4.733 1.00 0.00 H new ATOM 0 HA CYS A 4 5.449 9.511 -3.833 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.414 7.765 -6.329 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.465 9.152 -6.124 1.00 0.00 H new ATOM 56 N PRO A 5 4.476 11.279 -5.406 1.00 0.00 N ATOM 57 CA PRO A 5 3.689 12.388 -5.932 1.00 0.00 C ATOM 58 C PRO A 5 3.543 12.371 -7.452 1.00 0.00 C ATOM 59 O PRO A 5 2.542 12.857 -7.974 1.00 0.00 O ATOM 60 CB PRO A 5 4.423 13.658 -5.488 1.00 0.00 C ATOM 61 CG PRO A 5 5.864 13.203 -5.273 1.00 0.00 C ATOM 62 CD PRO A 5 5.681 11.781 -4.759 1.00 0.00 C ATOM 0 HA PRO A 5 2.670 12.325 -5.551 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.361 14.439 -6.246 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.994 14.067 -4.573 1.00 0.00 H new ATOM 0 HG2 PRO A 5 6.441 13.230 -6.197 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.386 13.832 -4.552 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.544 11.162 -5.005 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.577 11.767 -3.674 1.00 0.00 H new ATOM 70 N ASN A 6 4.566 11.894 -8.166 1.00 0.00 N ATOM 71 CA ASN A 6 4.589 11.892 -9.622 1.00 0.00 C ATOM 72 C ASN A 6 5.516 10.800 -10.140 1.00 0.00 C ATOM 73 O ASN A 6 6.231 10.158 -9.371 1.00 0.00 O ATOM 74 CB ASN A 6 4.945 13.281 -10.172 1.00 0.00 C ATOM 75 CG ASN A 6 6.208 13.826 -9.524 1.00 0.00 C ATOM 76 OD1 ASN A 6 7.314 13.536 -9.971 1.00 0.00 O ATOM 77 ND2 ASN A 6 6.030 14.597 -8.453 1.00 0.00 N ATOM 0 H ASN A 6 5.405 11.497 -7.743 1.00 0.00 H new ATOM 0 HA ASN A 6 3.588 11.663 -9.988 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.084 13.222 -11.251 1.00 0.00 H new ATOM 0 HB3 ASN A 6 4.117 13.968 -9.994 1.00 0.00 H new ATOM 0 HD21 ASN A 6 6.837 14.979 -7.960 1.00 0.00 H new ATOM 0 HD22 ASN A 6 5.087 14.805 -8.126 1.00 0.00 H new ATOM 84 N THR A 7 5.502 10.616 -11.463 1.00 0.00 N ATOM 85 CA THR A 7 6.342 9.659 -12.162 1.00 0.00 C ATOM 86 C THR A 7 7.819 9.972 -11.924 1.00 0.00 C ATOM 87 O THR A 7 8.601 9.060 -11.681 1.00 0.00 O ATOM 88 CB THR A 7 5.999 9.659 -13.660 1.00 0.00 C ATOM 89 OG1 THR A 7 4.603 9.523 -13.843 1.00 0.00 O ATOM 90 CG2 THR A 7 6.693 8.504 -14.388 1.00 0.00 C ATOM 0 H THR A 7 4.890 11.144 -12.085 1.00 0.00 H new ATOM 0 HA THR A 7 6.151 8.660 -11.771 1.00 0.00 H new ATOM 0 HB THR A 7 6.345 10.607 -14.072 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.397 9.526 -14.801 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.431 8.531 -15.446 1.00 0.00 H new ATOM 0 HG22 THR A 7 7.773 8.602 -14.279 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.370 7.556 -13.958 1.00 0.00 H new ATOM 98 N THR A 8 8.206 11.252 -11.975 1.00 0.00 N ATOM 99 CA THR A 8 9.601 11.648 -11.809 1.00 0.00 C ATOM 100 C THR A 8 10.098 11.320 -10.397 1.00 0.00 C ATOM 101 O THR A 8 11.234 10.888 -10.214 1.00 0.00 O ATOM 102 CB THR A 8 9.801 13.128 -12.169 1.00 0.00 C ATOM 103 OG1 THR A 8 9.037 13.470 -13.308 1.00 0.00 O ATOM 104 CG2 THR A 8 11.276 13.390 -12.489 1.00 0.00 C ATOM 0 H THR A 8 7.566 12.031 -12.131 1.00 0.00 H new ATOM 0 HA THR A 8 10.209 11.068 -12.504 1.00 0.00 H new ATOM 0 HB THR A 8 9.482 13.729 -11.317 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.175 14.416 -13.522 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.412 14.441 -12.744 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.886 13.145 -11.619 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.581 12.770 -13.332 1.00 0.00 H new ATOM 112 N GLY A 9 9.226 11.493 -9.403 1.00 0.00 N ATOM 113 CA GLY A 9 9.503 11.159 -8.018 1.00 0.00 C ATOM 114 C GLY A 9 9.606 9.654 -7.817 1.00 0.00 C ATOM 115 O GLY A 9 10.517 9.189 -7.142 1.00 0.00 O ATOM 0 H GLY A 9 8.292 11.877 -9.548 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.434 11.633 -7.708 1.00 0.00 H new ATOM 0 HA3 GLY A 9 8.714 11.559 -7.381 1.00 0.00 H new ATOM 119 N ARG A 10 8.694 8.886 -8.420 1.00 0.00 N ATOM 120 CA ARG A 10 8.781 7.442 -8.495 1.00 0.00 C ATOM 121 C ARG A 10 10.116 7.022 -9.112 1.00 0.00 C ATOM 122 O ARG A 10 10.756 6.112 -8.599 1.00 0.00 O ATOM 123 CB ARG A 10 7.549 6.944 -9.262 1.00 0.00 C ATOM 124 CG ARG A 10 7.508 5.434 -9.472 1.00 0.00 C ATOM 125 CD ARG A 10 7.673 4.655 -8.167 1.00 0.00 C ATOM 126 NE ARG A 10 6.581 4.893 -7.217 1.00 0.00 N ATOM 127 CZ ARG A 10 6.317 4.087 -6.176 1.00 0.00 C ATOM 128 NH1 ARG A 10 7.108 3.035 -5.914 1.00 0.00 N ATOM 129 NH2 ARG A 10 5.255 4.327 -5.398 1.00 0.00 N ATOM 0 H ARG A 10 7.864 9.266 -8.875 1.00 0.00 H new ATOM 0 HA ARG A 10 8.770 6.981 -7.507 1.00 0.00 H new ATOM 0 HB2 ARG A 10 6.652 7.248 -8.722 1.00 0.00 H new ATOM 0 HB3 ARG A 10 7.518 7.435 -10.235 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.561 5.161 -9.937 1.00 0.00 H new ATOM 0 HG3 ARG A 10 8.298 5.146 -10.166 1.00 0.00 H new ATOM 0 HD2 ARG A 10 7.727 3.590 -8.390 1.00 0.00 H new ATOM 0 HD3 ARG A 10 8.619 4.932 -7.702 1.00 0.00 H new ATOM 0 HE ARG A 10 5.991 5.714 -7.354 1.00 0.00 H new ATOM 0 HH11 ARG A 10 7.915 2.844 -6.507 1.00 0.00 H new ATOM 0 HH12 ARG A 10 6.902 2.427 -5.122 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.647 5.122 -5.596 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.054 3.715 -4.607 1.00 0.00 H new ATOM 143 N ASN A 11 10.572 7.709 -10.163 1.00 0.00 N ATOM 144 CA ASN A 11 11.819 7.374 -10.835 1.00 0.00 C ATOM 145 C ASN A 11 13.009 7.612 -9.911 1.00 0.00 C ATOM 146 O ASN A 11 13.885 6.755 -9.825 1.00 0.00 O ATOM 147 CB ASN A 11 12.003 8.188 -12.120 1.00 0.00 C ATOM 148 CG ASN A 11 10.891 7.992 -13.145 1.00 0.00 C ATOM 149 OD1 ASN A 11 10.243 6.950 -13.194 1.00 0.00 O ATOM 150 ND2 ASN A 11 10.664 9.022 -13.962 1.00 0.00 N ATOM 0 H ASN A 11 10.085 8.509 -10.567 1.00 0.00 H new ATOM 0 HA ASN A 11 11.769 6.318 -11.098 1.00 0.00 H new ATOM 0 HB2 ASN A 11 12.063 9.245 -11.862 1.00 0.00 H new ATOM 0 HB3 ASN A 11 12.955 7.917 -12.576 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.926 8.963 -14.664 1.00 0.00 H new ATOM 0 HD22 ASN A 11 11.228 9.868 -13.885 1.00 0.00 H new ATOM 157 N ILE A 12 13.061 8.765 -9.229 1.00 0.00 N ATOM 158 CA ILE A 12 14.201 9.077 -8.377 1.00 0.00 C ATOM 159 C ILE A 12 14.211 8.146 -7.164 1.00 0.00 C ATOM 160 O ILE A 12 15.247 7.586 -6.814 1.00 0.00 O ATOM 161 CB ILE A 12 14.226 10.571 -8.001 1.00 0.00 C ATOM 162 CG1 ILE A 12 15.666 11.112 -7.992 1.00 0.00 C ATOM 163 CG2 ILE A 12 13.535 10.887 -6.670 1.00 0.00 C ATOM 164 CD1 ILE A 12 16.641 10.305 -7.124 1.00 0.00 C ATOM 0 H ILE A 12 12.336 9.482 -9.254 1.00 0.00 H new ATOM 0 HA ILE A 12 15.125 8.899 -8.927 1.00 0.00 H new ATOM 0 HB ILE A 12 13.650 11.077 -8.776 1.00 0.00 H new ATOM 0 HG12 ILE A 12 16.040 11.131 -9.016 1.00 0.00 H new ATOM 0 HG13 ILE A 12 15.652 12.143 -7.638 1.00 0.00 H new ATOM 0 HG21 ILE A 12 13.594 11.958 -6.475 1.00 0.00 H new ATOM 0 HG22 ILE A 12 12.489 10.585 -6.722 1.00 0.00 H new ATOM 0 HG23 ILE A 12 14.030 10.343 -5.865 1.00 0.00 H new ATOM 0 HD11 ILE A 12 17.632 10.756 -7.175 1.00 0.00 H new ATOM 0 HD12 ILE A 12 16.295 10.306 -6.090 1.00 0.00 H new ATOM 0 HD13 ILE A 12 16.689 9.279 -7.489 1.00 0.00 H new ATOM 176 N TYR A 13 13.039 7.958 -6.547 1.00 0.00 N ATOM 177 CA TYR A 13 12.821 7.028 -5.461 1.00 0.00 C ATOM 178 C TYR A 13 13.351 5.655 -5.846 1.00 0.00 C ATOM 179 O TYR A 13 14.071 5.020 -5.079 1.00 0.00 O ATOM 180 CB TYR A 13 11.318 6.978 -5.180 1.00 0.00 C ATOM 181 CG TYR A 13 10.895 6.002 -4.111 1.00 0.00 C ATOM 182 CD1 TYR A 13 11.201 6.273 -2.768 1.00 0.00 C ATOM 183 CD2 TYR A 13 10.102 4.889 -4.441 1.00 0.00 C ATOM 184 CE1 TYR A 13 10.735 5.423 -1.755 1.00 0.00 C ATOM 185 CE2 TYR A 13 9.629 4.042 -3.427 1.00 0.00 C ATOM 186 CZ TYR A 13 9.975 4.289 -2.086 1.00 0.00 C ATOM 187 OH TYR A 13 9.574 3.431 -1.106 1.00 0.00 O ATOM 0 H TYR A 13 12.197 8.471 -6.807 1.00 0.00 H new ATOM 0 HA TYR A 13 13.350 7.348 -4.563 1.00 0.00 H new ATOM 0 HB2 TYR A 13 10.986 7.975 -4.891 1.00 0.00 H new ATOM 0 HB3 TYR A 13 10.800 6.725 -6.105 1.00 0.00 H new ATOM 0 HD1 TYR A 13 11.796 7.138 -2.515 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.857 4.686 -5.473 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.960 5.640 -0.721 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.999 3.201 -3.676 1.00 0.00 H new ATOM 0 HH TYR A 13 10.230 3.436 -0.378 1.00 0.00 H new ATOM 197 N ASN A 14 13.013 5.223 -7.062 1.00 0.00 N ATOM 198 CA ASN A 14 13.438 3.950 -7.588 1.00 0.00 C ATOM 199 C ASN A 14 14.943 3.898 -7.823 1.00 0.00 C ATOM 200 O ASN A 14 15.566 2.884 -7.531 1.00 0.00 O ATOM 201 CB ASN A 14 12.663 3.638 -8.874 1.00 0.00 C ATOM 202 CG ASN A 14 11.238 3.151 -8.617 1.00 0.00 C ATOM 203 OD1 ASN A 14 10.958 2.486 -7.622 1.00 0.00 O ATOM 204 ND2 ASN A 14 10.325 3.481 -9.528 1.00 0.00 N ATOM 0 H ASN A 14 12.432 5.760 -7.705 1.00 0.00 H new ATOM 0 HA ASN A 14 13.216 3.185 -6.844 1.00 0.00 H new ATOM 0 HB2 ASN A 14 12.627 4.533 -9.495 1.00 0.00 H new ATOM 0 HB3 ASN A 14 13.203 2.879 -9.440 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.357 3.181 -9.412 1.00 0.00 H new ATOM 0 HD22 ASN A 14 10.593 4.034 -10.342 1.00 0.00 H new ATOM 211 N ALA A 15 15.532 4.980 -8.335 1.00 0.00 N ATOM 212 CA ALA A 15 16.958 5.041 -8.629 1.00 0.00 C ATOM 213 C ALA A 15 17.762 4.915 -7.336 1.00 0.00 C ATOM 214 O ALA A 15 18.744 4.177 -7.276 1.00 0.00 O ATOM 215 CB ALA A 15 17.286 6.341 -9.367 1.00 0.00 C ATOM 0 H ALA A 15 15.029 5.839 -8.557 1.00 0.00 H new ATOM 0 HA ALA A 15 17.231 4.209 -9.278 1.00 0.00 H new ATOM 0 HB1 ALA A 15 18.354 6.378 -9.582 1.00 0.00 H new ATOM 0 HB2 ALA A 15 16.726 6.380 -10.301 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.012 7.192 -8.744 1.00 0.00 H new ATOM 221 N CYS A 16 17.307 5.615 -6.292 1.00 0.00 N ATOM 222 CA CYS A 16 17.871 5.562 -4.958 1.00 0.00 C ATOM 223 C CYS A 16 17.835 4.123 -4.438 1.00 0.00 C ATOM 224 O CYS A 16 18.866 3.577 -4.049 1.00 0.00 O ATOM 225 CB CYS A 16 17.071 6.512 -4.066 1.00 0.00 C ATOM 226 SG CYS A 16 17.661 6.668 -2.372 1.00 0.00 S ATOM 0 H CYS A 16 16.512 6.250 -6.364 1.00 0.00 H new ATOM 0 HA CYS A 16 18.915 5.877 -4.961 1.00 0.00 H new ATOM 0 HB2 CYS A 16 17.072 7.501 -4.525 1.00 0.00 H new ATOM 0 HB3 CYS A 16 16.035 6.173 -4.042 1.00 0.00 H new ATOM 231 N ARG A 17 16.650 3.501 -4.456 1.00 0.00 N ATOM 232 CA ARG A 17 16.464 2.131 -4.009 1.00 0.00 C ATOM 233 C ARG A 17 17.385 1.156 -4.748 1.00 0.00 C ATOM 234 O ARG A 17 18.058 0.354 -4.103 1.00 0.00 O ATOM 235 CB ARG A 17 14.987 1.755 -4.179 1.00 0.00 C ATOM 236 CG ARG A 17 14.084 2.606 -3.273 1.00 0.00 C ATOM 237 CD ARG A 17 13.747 1.882 -1.976 1.00 0.00 C ATOM 238 NE ARG A 17 14.934 1.401 -1.272 1.00 0.00 N ATOM 239 CZ ARG A 17 15.041 0.219 -0.651 1.00 0.00 C ATOM 240 NH1 ARG A 17 14.065 -0.701 -0.681 1.00 0.00 N ATOM 241 NH2 ARG A 17 16.154 -0.044 0.029 1.00 0.00 N ATOM 0 H ARG A 17 15.792 3.944 -4.785 1.00 0.00 H new ATOM 0 HA ARG A 17 16.737 2.060 -2.956 1.00 0.00 H new ATOM 0 HB2 ARG A 17 14.693 1.891 -5.220 1.00 0.00 H new ATOM 0 HB3 ARG A 17 14.849 0.699 -3.944 1.00 0.00 H new ATOM 0 HG2 ARG A 17 14.581 3.549 -3.045 1.00 0.00 H new ATOM 0 HG3 ARG A 17 13.164 2.851 -3.803 1.00 0.00 H new ATOM 0 HD2 ARG A 17 13.191 2.555 -1.323 1.00 0.00 H new ATOM 0 HD3 ARG A 17 13.093 1.038 -2.195 1.00 0.00 H new ATOM 0 HE ARG A 17 15.748 2.016 -1.252 1.00 0.00 H new ATOM 0 HH11 ARG A 17 13.202 -0.512 -1.190 1.00 0.00 H new ATOM 0 HH12 ARG A 17 14.186 -1.589 -0.195 1.00 0.00 H new ATOM 0 HH21 ARG A 17 16.903 0.648 0.069 1.00 0.00 H new ATOM 0 HH22 ARG A 17 16.259 -0.937 0.510 1.00 0.00 H new ATOM 255 N LEU A 18 17.429 1.242 -6.084 1.00 0.00 N ATOM 256 CA LEU A 18 18.250 0.387 -6.935 1.00 0.00 C ATOM 257 C LEU A 18 19.732 0.524 -6.592 1.00 0.00 C ATOM 258 O LEU A 18 20.446 -0.477 -6.570 1.00 0.00 O ATOM 259 CB LEU A 18 18.007 0.721 -8.412 1.00 0.00 C ATOM 260 CG LEU A 18 16.630 0.247 -8.903 1.00 0.00 C ATOM 261 CD1 LEU A 18 16.274 0.956 -10.215 1.00 0.00 C ATOM 262 CD2 LEU A 18 16.594 -1.270 -9.133 1.00 0.00 C ATOM 0 H LEU A 18 16.881 1.924 -6.609 1.00 0.00 H new ATOM 0 HA LEU A 18 17.961 -0.648 -6.755 1.00 0.00 H new ATOM 0 HB2 LEU A 18 18.090 1.798 -8.556 1.00 0.00 H new ATOM 0 HB3 LEU A 18 18.785 0.258 -9.019 1.00 0.00 H new ATOM 0 HG LEU A 18 15.905 0.493 -8.127 1.00 0.00 H new ATOM 0 HD11 LEU A 18 15.297 0.616 -10.559 1.00 0.00 H new ATOM 0 HD12 LEU A 18 16.247 2.033 -10.051 1.00 0.00 H new ATOM 0 HD13 LEU A 18 17.025 0.723 -10.970 1.00 0.00 H new ATOM 0 HD21 LEU A 18 15.603 -1.562 -9.479 1.00 0.00 H new ATOM 0 HD22 LEU A 18 17.336 -1.542 -9.884 1.00 0.00 H new ATOM 0 HD23 LEU A 18 16.818 -1.785 -8.199 1.00 0.00 H new ATOM 274 N THR A 19 20.183 1.743 -6.272 1.00 0.00 N ATOM 275 CA THR A 19 21.542 1.990 -5.793 1.00 0.00 C ATOM 276 C THR A 19 21.693 1.674 -4.292 1.00 0.00 C ATOM 277 O THR A 19 22.539 2.258 -3.617 1.00 0.00 O ATOM 278 CB THR A 19 21.990 3.417 -6.159 1.00 0.00 C ATOM 279 OG1 THR A 19 21.104 4.382 -5.632 1.00 0.00 O ATOM 280 CG2 THR A 19 22.087 3.595 -7.678 1.00 0.00 C ATOM 0 H THR A 19 19.612 2.585 -6.339 1.00 0.00 H new ATOM 0 HA THR A 19 22.216 1.301 -6.302 1.00 0.00 H new ATOM 0 HB THR A 19 22.977 3.564 -5.720 1.00 0.00 H new ATOM 0 HG1 THR A 19 20.427 3.938 -5.080 1.00 0.00 H new ATOM 0 HG21 THR A 19 22.405 4.612 -7.906 1.00 0.00 H new ATOM 0 HG22 THR A 19 22.813 2.889 -8.081 1.00 0.00 H new ATOM 0 HG23 THR A 19 21.112 3.411 -8.129 1.00 0.00 H new ATOM 288 N GLY A 20 20.913 0.713 -3.779 1.00 0.00 N ATOM 289 CA GLY A 20 21.103 0.084 -2.480 1.00 0.00 C ATOM 290 C GLY A 20 20.920 1.022 -1.289 1.00 0.00 C ATOM 291 O GLY A 20 21.434 0.728 -0.211 1.00 0.00 O ATOM 0 H GLY A 20 20.105 0.344 -4.281 1.00 0.00 H new ATOM 0 HA2 GLY A 20 20.401 -0.744 -2.385 1.00 0.00 H new ATOM 0 HA3 GLY A 20 22.105 -0.342 -2.440 1.00 0.00 H new ATOM 295 N ALA A 21 20.188 2.131 -1.461 1.00 0.00 N ATOM 296 CA ALA A 21 19.935 3.088 -0.389 1.00 0.00 C ATOM 297 C ALA A 21 18.584 2.779 0.271 1.00 0.00 C ATOM 298 O ALA A 21 17.667 2.323 -0.413 1.00 0.00 O ATOM 299 CB ALA A 21 19.995 4.504 -0.956 1.00 0.00 C ATOM 0 H ALA A 21 19.757 2.385 -2.350 1.00 0.00 H new ATOM 0 HA ALA A 21 20.699 3.007 0.385 1.00 0.00 H new ATOM 0 HB1 ALA A 21 19.807 5.223 -0.159 1.00 0.00 H new ATOM 0 HB2 ALA A 21 20.982 4.684 -1.381 1.00 0.00 H new ATOM 0 HB3 ALA A 21 19.239 4.617 -1.733 1.00 0.00 H new ATOM 305 N PRO A 22 18.446 2.981 1.594 1.00 0.00 N ATOM 306 CA PRO A 22 17.296 2.526 2.364 1.00 0.00 C ATOM 307 C PRO A 22 16.054 3.385 2.099 1.00 0.00 C ATOM 308 O PRO A 22 16.158 4.528 1.653 1.00 0.00 O ATOM 309 CB PRO A 22 17.745 2.588 3.825 1.00 0.00 C ATOM 310 CG PRO A 22 18.729 3.755 3.821 1.00 0.00 C ATOM 311 CD PRO A 22 19.436 3.577 2.478 1.00 0.00 C ATOM 0 HA PRO A 22 16.994 1.517 2.084 1.00 0.00 H new ATOM 0 HB2 PRO A 22 16.907 2.766 4.499 1.00 0.00 H new ATOM 0 HB3 PRO A 22 18.219 1.659 4.143 1.00 0.00 H new ATOM 0 HG2 PRO A 22 18.220 4.717 3.889 1.00 0.00 H new ATOM 0 HG3 PRO A 22 19.426 3.703 4.658 1.00 0.00 H new ATOM 0 HD2 PRO A 22 19.785 4.533 2.088 1.00 0.00 H new ATOM 0 HD3 PRO A 22 20.311 2.935 2.577 1.00 0.00 H new ATOM 319 N ARG A 23 14.873 2.811 2.366 1.00 0.00 N ATOM 320 CA ARG A 23 13.587 3.388 2.011 1.00 0.00 C ATOM 321 C ARG A 23 13.369 4.798 2.568 1.00 0.00 C ATOM 322 O ARG A 23 12.932 5.644 1.796 1.00 0.00 O ATOM 323 CB ARG A 23 12.434 2.451 2.394 1.00 0.00 C ATOM 324 CG ARG A 23 12.535 1.084 1.718 1.00 0.00 C ATOM 325 CD ARG A 23 11.395 0.215 2.243 1.00 0.00 C ATOM 326 NE ARG A 23 11.297 -1.047 1.506 1.00 0.00 N ATOM 327 CZ ARG A 23 12.009 -2.161 1.750 1.00 0.00 C ATOM 328 NH1 ARG A 23 12.938 -2.187 2.716 1.00 0.00 N ATOM 329 NH2 ARG A 23 11.791 -3.258 1.012 1.00 0.00 N ATOM 0 H ARG A 23 14.793 1.914 2.845 1.00 0.00 H new ATOM 0 HA ARG A 23 13.598 3.498 0.927 1.00 0.00 H new ATOM 0 HB2 ARG A 23 12.424 2.317 3.476 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.487 2.917 2.122 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.468 1.188 0.635 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.498 0.622 1.935 1.00 0.00 H new ATOM 0 HD2 ARG A 23 11.552 0.008 3.302 1.00 0.00 H new ATOM 0 HD3 ARG A 23 10.454 0.759 2.161 1.00 0.00 H new ATOM 0 HE ARG A 23 10.627 -1.084 0.737 1.00 0.00 H new ATOM 0 HH11 ARG A 23 13.113 -1.354 3.278 1.00 0.00 H new ATOM 0 HH12 ARG A 23 13.470 -3.040 2.889 1.00 0.00 H new ATOM 0 HH21 ARG A 23 11.089 -3.244 0.272 1.00 0.00 H new ATOM 0 HH22 ARG A 23 12.327 -4.107 1.190 1.00 0.00 H new ATOM 343 N PRO A 24 13.637 5.095 3.855 1.00 0.00 N ATOM 344 CA PRO A 24 13.391 6.416 4.424 1.00 0.00 C ATOM 345 C PRO A 24 14.154 7.516 3.683 1.00 0.00 C ATOM 346 O PRO A 24 13.582 8.550 3.345 1.00 0.00 O ATOM 347 CB PRO A 24 13.815 6.334 5.896 1.00 0.00 C ATOM 348 CG PRO A 24 13.705 4.844 6.207 1.00 0.00 C ATOM 349 CD PRO A 24 14.148 4.212 4.891 1.00 0.00 C ATOM 0 HA PRO A 24 12.339 6.683 4.329 1.00 0.00 H new ATOM 0 HB2 PRO A 24 14.830 6.703 6.044 1.00 0.00 H new ATOM 0 HB3 PRO A 24 13.164 6.928 6.537 1.00 0.00 H new ATOM 0 HG2 PRO A 24 14.348 4.552 7.037 1.00 0.00 H new ATOM 0 HG3 PRO A 24 12.688 4.557 6.476 1.00 0.00 H new ATOM 0 HD2 PRO A 24 15.234 4.130 4.839 1.00 0.00 H new ATOM 0 HD3 PRO A 24 13.747 3.204 4.783 1.00 0.00 H new ATOM 357 N THR A 25 15.446 7.284 3.424 1.00 0.00 N ATOM 358 CA THR A 25 16.312 8.247 2.761 1.00 0.00 C ATOM 359 C THR A 25 15.796 8.550 1.356 1.00 0.00 C ATOM 360 O THR A 25 15.679 9.712 0.972 1.00 0.00 O ATOM 361 CB THR A 25 17.748 7.705 2.735 1.00 0.00 C ATOM 362 OG1 THR A 25 18.147 7.374 4.049 1.00 0.00 O ATOM 363 CG2 THR A 25 18.733 8.727 2.159 1.00 0.00 C ATOM 0 H THR A 25 15.917 6.414 3.673 1.00 0.00 H new ATOM 0 HA THR A 25 16.309 9.186 3.314 1.00 0.00 H new ATOM 0 HB THR A 25 17.759 6.823 2.094 1.00 0.00 H new ATOM 0 HG1 THR A 25 19.063 7.026 4.035 1.00 0.00 H new ATOM 0 HG21 THR A 25 19.738 8.304 2.158 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.444 8.976 1.138 1.00 0.00 H new ATOM 0 HG23 THR A 25 18.720 9.629 2.770 1.00 0.00 H new ATOM 371 N CYS A 26 15.469 7.497 0.604 1.00 0.00 N ATOM 372 CA CYS A 26 14.961 7.609 -0.750 1.00 0.00 C ATOM 373 C CYS A 26 13.595 8.282 -0.755 1.00 0.00 C ATOM 374 O CYS A 26 13.318 9.106 -1.624 1.00 0.00 O ATOM 375 CB CYS A 26 14.894 6.221 -1.389 1.00 0.00 C ATOM 376 SG CYS A 26 16.469 5.335 -1.419 1.00 0.00 S ATOM 0 H CYS A 26 15.553 6.534 0.929 1.00 0.00 H new ATOM 0 HA CYS A 26 15.637 8.231 -1.337 1.00 0.00 H new ATOM 0 HB2 CYS A 26 14.163 5.620 -0.847 1.00 0.00 H new ATOM 0 HB3 CYS A 26 14.529 6.322 -2.411 1.00 0.00 H new ATOM 381 N ALA A 27 12.755 7.939 0.226 1.00 0.00 N ATOM 382 CA ALA A 27 11.418 8.480 0.368 1.00 0.00 C ATOM 383 C ALA A 27 11.468 9.994 0.514 1.00 0.00 C ATOM 384 O ALA A 27 10.612 10.669 -0.038 1.00 0.00 O ATOM 385 CB ALA A 27 10.687 7.829 1.546 1.00 0.00 C ATOM 0 H ALA A 27 12.998 7.265 0.952 1.00 0.00 H new ATOM 0 HA ALA A 27 10.855 8.248 -0.536 1.00 0.00 H new ATOM 0 HB1 ALA A 27 9.686 8.252 1.632 1.00 0.00 H new ATOM 0 HB2 ALA A 27 10.614 6.754 1.380 1.00 0.00 H new ATOM 0 HB3 ALA A 27 11.240 8.017 2.466 1.00 0.00 H new ATOM 391 N LYS A 28 12.454 10.538 1.236 1.00 0.00 N ATOM 392 CA LYS A 28 12.551 11.980 1.457 1.00 0.00 C ATOM 393 C LYS A 28 13.391 12.686 0.395 1.00 0.00 C ATOM 394 O LYS A 28 13.143 13.858 0.118 1.00 0.00 O ATOM 395 CB LYS A 28 13.007 12.272 2.883 1.00 0.00 C ATOM 396 CG LYS A 28 12.086 11.625 3.929 1.00 0.00 C ATOM 397 CD LYS A 28 10.630 12.123 3.979 1.00 0.00 C ATOM 398 CE LYS A 28 9.686 11.403 3.000 1.00 0.00 C ATOM 399 NZ LYS A 28 8.284 11.446 3.446 1.00 0.00 N ATOM 0 H LYS A 28 13.197 9.997 1.677 1.00 0.00 H new ATOM 0 HA LYS A 28 11.553 12.404 1.344 1.00 0.00 H new ATOM 0 HB2 LYS A 28 14.024 11.905 3.020 1.00 0.00 H new ATOM 0 HB3 LYS A 28 13.033 13.350 3.041 1.00 0.00 H new ATOM 0 HG2 LYS A 28 12.071 10.550 3.749 1.00 0.00 H new ATOM 0 HG3 LYS A 28 12.530 11.777 4.913 1.00 0.00 H new ATOM 0 HD2 LYS A 28 10.249 11.998 4.993 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.615 13.191 3.762 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.766 11.864 2.015 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.000 10.365 2.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.678 10.994 2.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.191 10.939 4.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.990 12.436 3.572 1.00 0.00 H new ATOM 413 N LEU A 29 14.327 11.977 -0.245 1.00 0.00 N ATOM 414 CA LEU A 29 14.978 12.466 -1.453 1.00 0.00 C ATOM 415 C LEU A 29 13.924 12.729 -2.535 1.00 0.00 C ATOM 416 O LEU A 29 13.980 13.747 -3.222 1.00 0.00 O ATOM 417 CB LEU A 29 16.028 11.443 -1.911 1.00 0.00 C ATOM 418 CG LEU A 29 16.780 11.834 -3.194 1.00 0.00 C ATOM 419 CD1 LEU A 29 17.549 13.152 -3.037 1.00 0.00 C ATOM 420 CD2 LEU A 29 17.765 10.715 -3.547 1.00 0.00 C ATOM 0 H LEU A 29 14.648 11.058 0.060 1.00 0.00 H new ATOM 0 HA LEU A 29 15.489 13.408 -1.255 1.00 0.00 H new ATOM 0 HB2 LEU A 29 16.752 11.301 -1.109 1.00 0.00 H new ATOM 0 HB3 LEU A 29 15.537 10.483 -2.071 1.00 0.00 H new ATOM 0 HG LEU A 29 16.045 11.975 -3.986 1.00 0.00 H new ATOM 0 HD11 LEU A 29 18.064 13.386 -3.969 1.00 0.00 H new ATOM 0 HD12 LEU A 29 16.851 13.954 -2.797 1.00 0.00 H new ATOM 0 HD13 LEU A 29 18.279 13.054 -2.234 1.00 0.00 H new ATOM 0 HD21 LEU A 29 18.306 10.979 -4.456 1.00 0.00 H new ATOM 0 HD22 LEU A 29 18.473 10.582 -2.729 1.00 0.00 H new ATOM 0 HD23 LEU A 29 17.218 9.786 -3.708 1.00 0.00 H new ATOM 432 N SER A 30 12.954 11.815 -2.666 1.00 0.00 N ATOM 433 CA SER A 30 11.880 11.885 -3.641 1.00 0.00 C ATOM 434 C SER A 30 10.694 12.726 -3.164 1.00 0.00 C ATOM 435 O SER A 30 10.026 13.350 -3.986 1.00 0.00 O ATOM 436 CB SER A 30 11.420 10.460 -3.942 1.00 0.00 C ATOM 437 OG SER A 30 10.895 9.859 -2.777 1.00 0.00 O ATOM 0 H SER A 30 12.901 10.985 -2.075 1.00 0.00 H new ATOM 0 HA SER A 30 12.263 12.376 -4.535 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.663 10.473 -4.726 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.257 9.872 -4.317 1.00 0.00 H new ATOM 0 HG SER A 30 10.170 9.247 -3.023 1.00 0.00 H new ATOM 443 N GLY A 31 10.389 12.692 -1.860 1.00 0.00 N ATOM 444 CA GLY A 31 9.132 13.189 -1.323 1.00 0.00 C ATOM 445 C GLY A 31 8.008 12.147 -1.400 1.00 0.00 C ATOM 446 O GLY A 31 6.842 12.511 -1.259 1.00 0.00 O ATOM 0 H GLY A 31 11.017 12.315 -1.150 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.277 13.487 -0.285 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.834 14.082 -1.872 1.00 0.00 H new ATOM 450 N CYS A 32 8.338 10.857 -1.577 1.00 0.00 N ATOM 451 CA CYS A 32 7.389 9.765 -1.400 1.00 0.00 C ATOM 452 C CYS A 32 7.144 9.510 0.092 1.00 0.00 C ATOM 453 O CYS A 32 7.808 10.082 0.955 1.00 0.00 O ATOM 454 CB CYS A 32 7.893 8.485 -2.078 1.00 0.00 C ATOM 455 SG CYS A 32 8.366 8.626 -3.821 1.00 0.00 S ATOM 0 H CYS A 32 9.273 10.550 -1.847 1.00 0.00 H new ATOM 0 HA CYS A 32 6.449 10.054 -1.870 1.00 0.00 H new ATOM 0 HB2 CYS A 32 8.755 8.120 -1.519 1.00 0.00 H new ATOM 0 HB3 CYS A 32 7.115 7.726 -1.996 1.00 0.00 H new ATOM 460 N LYS A 33 6.198 8.617 0.390 1.00 0.00 N ATOM 461 CA LYS A 33 5.972 8.055 1.714 1.00 0.00 C ATOM 462 C LYS A 33 5.453 6.626 1.568 1.00 0.00 C ATOM 463 O LYS A 33 5.285 6.145 0.450 1.00 0.00 O ATOM 464 CB LYS A 33 5.032 8.956 2.525 1.00 0.00 C ATOM 465 CG LYS A 33 3.638 9.032 1.891 1.00 0.00 C ATOM 466 CD LYS A 33 2.762 10.112 2.533 1.00 0.00 C ATOM 467 CE LYS A 33 3.276 11.517 2.200 1.00 0.00 C ATOM 468 NZ LYS A 33 2.329 12.555 2.647 1.00 0.00 N ATOM 0 H LYS A 33 5.549 8.256 -0.310 1.00 0.00 H new ATOM 0 HA LYS A 33 6.907 8.011 2.272 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.949 8.574 3.543 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.456 9.958 2.594 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.738 9.235 0.825 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.145 8.064 1.986 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.735 10.006 2.183 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.746 9.975 3.614 1.00 0.00 H new ATOM 0 HE2 LYS A 33 4.243 11.675 2.677 1.00 0.00 H new ATOM 0 HE3 LYS A 33 3.433 11.604 1.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.039 13.134 1.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.492 12.103 3.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.788 13.161 3.357 1.00 0.00 H new ATOM 482 N ILE A 34 5.229 5.944 2.696 1.00 0.00 N ATOM 483 CA ILE A 34 4.856 4.538 2.747 1.00 0.00 C ATOM 484 C ILE A 34 3.521 4.423 3.482 1.00 0.00 C ATOM 485 O ILE A 34 3.403 4.909 4.606 1.00 0.00 O ATOM 486 CB ILE A 34 5.955 3.749 3.482 1.00 0.00 C ATOM 487 CG1 ILE A 34 7.378 4.094 3.003 1.00 0.00 C ATOM 488 CG2 ILE A 34 5.693 2.239 3.394 1.00 0.00 C ATOM 489 CD1 ILE A 34 7.703 3.661 1.572 1.00 0.00 C ATOM 0 H ILE A 34 5.306 6.371 3.619 1.00 0.00 H new ATOM 0 HA ILE A 34 4.751 4.127 1.743 1.00 0.00 H new ATOM 0 HB ILE A 34 5.907 4.055 4.527 1.00 0.00 H new ATOM 0 HG12 ILE A 34 7.520 5.172 3.081 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.095 3.628 3.679 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.482 1.702 3.920 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.730 2.009 3.851 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.680 1.932 2.348 1.00 0.00 H new ATOM 0 HD11 ILE A 34 8.726 3.948 1.328 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.600 2.579 1.487 1.00 0.00 H new ATOM 0 HD13 ILE A 34 7.015 4.147 0.880 1.00 0.00 H new ATOM 501 N ILE A 35 2.526 3.782 2.855 1.00 0.00 N ATOM 502 CA ILE A 35 1.247 3.462 3.466 1.00 0.00 C ATOM 503 C ILE A 35 1.014 1.951 3.442 1.00 0.00 C ATOM 504 O ILE A 35 1.615 1.229 2.645 1.00 0.00 O ATOM 505 CB ILE A 35 0.107 4.227 2.778 1.00 0.00 C ATOM 506 CG1 ILE A 35 -0.147 3.756 1.338 1.00 0.00 C ATOM 507 CG2 ILE A 35 0.361 5.741 2.838 1.00 0.00 C ATOM 508 CD1 ILE A 35 -1.511 4.234 0.843 1.00 0.00 C ATOM 0 H ILE A 35 2.598 3.468 1.887 1.00 0.00 H new ATOM 0 HA ILE A 35 1.264 3.780 4.508 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.805 4.005 3.331 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.636 4.137 0.683 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.100 2.668 1.293 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.457 6.267 2.346 1.00 0.00 H new ATOM 0 HG22 ILE A 35 0.422 6.059 3.879 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.298 5.973 2.332 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -1.669 3.889 -0.179 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -2.293 3.832 1.487 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -1.546 5.323 0.867 1.00 0.00 H new ATOM 520 N SER A 36 0.093 1.486 4.290 1.00 0.00 N ATOM 521 CA SER A 36 -0.414 0.130 4.288 1.00 0.00 C ATOM 522 C SER A 36 -1.334 -0.113 3.090 1.00 0.00 C ATOM 523 O SER A 36 -1.355 -1.210 2.535 1.00 0.00 O ATOM 524 CB SER A 36 -1.173 -0.083 5.597 1.00 0.00 C ATOM 525 OG SER A 36 -0.317 0.137 6.699 1.00 0.00 O ATOM 0 H SER A 36 -0.327 2.068 5.015 1.00 0.00 H new ATOM 0 HA SER A 36 0.413 -0.576 4.205 1.00 0.00 H new ATOM 0 HB2 SER A 36 -2.024 0.596 5.647 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.572 -1.097 5.634 1.00 0.00 H new ATOM 0 HG SER A 36 -0.814 -0.001 7.532 1.00 0.00 H new ATOM 531 N GLY A 37 -2.107 0.913 2.720 1.00 0.00 N ATOM 532 CA GLY A 37 -3.173 0.834 1.733 1.00 0.00 C ATOM 533 C GLY A 37 -2.682 0.359 0.367 1.00 0.00 C ATOM 534 O GLY A 37 -1.617 0.762 -0.101 1.00 0.00 O ATOM 0 H GLY A 37 -2.000 1.847 3.115 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.945 0.154 2.093 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.636 1.815 1.626 1.00 0.00 H new ATOM 538 N SER A 38 -3.490 -0.496 -0.268 1.00 0.00 N ATOM 539 CA SER A 38 -3.272 -1.022 -1.601 1.00 0.00 C ATOM 540 C SER A 38 -3.302 0.104 -2.636 1.00 0.00 C ATOM 541 O SER A 38 -2.479 0.123 -3.547 1.00 0.00 O ATOM 542 CB SER A 38 -4.358 -2.064 -1.879 1.00 0.00 C ATOM 543 OG SER A 38 -5.640 -1.521 -1.633 1.00 0.00 O ATOM 0 H SER A 38 -4.347 -0.849 0.158 1.00 0.00 H new ATOM 0 HA SER A 38 -2.290 -1.489 -1.670 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.291 -2.400 -2.914 1.00 0.00 H new ATOM 0 HB3 SER A 38 -4.200 -2.939 -1.249 1.00 0.00 H new ATOM 0 HG SER A 38 -6.323 -2.199 -1.817 1.00 0.00 H new ATOM 549 N THR A 39 -4.245 1.038 -2.488 1.00 0.00 N ATOM 550 CA THR A 39 -4.423 2.196 -3.329 1.00 0.00 C ATOM 551 C THR A 39 -3.941 3.438 -2.581 1.00 0.00 C ATOM 552 O THR A 39 -4.456 3.753 -1.509 1.00 0.00 O ATOM 553 CB THR A 39 -5.921 2.302 -3.626 1.00 0.00 C ATOM 554 OG1 THR A 39 -6.673 2.187 -2.433 1.00 0.00 O ATOM 555 CG2 THR A 39 -6.378 1.228 -4.618 1.00 0.00 C ATOM 0 H THR A 39 -4.933 0.993 -1.737 1.00 0.00 H new ATOM 0 HA THR A 39 -3.854 2.113 -4.255 1.00 0.00 H new ATOM 0 HB THR A 39 -6.092 3.281 -4.074 1.00 0.00 H new ATOM 0 HG1 THR A 39 -6.227 2.685 -1.716 1.00 0.00 H new ATOM 0 HG21 THR A 39 -7.447 1.335 -4.804 1.00 0.00 H new ATOM 0 HG22 THR A 39 -5.833 1.343 -5.555 1.00 0.00 H new ATOM 0 HG23 THR A 39 -6.180 0.240 -4.202 1.00 0.00 H new ATOM 563 N CYS A 40 -2.983 4.161 -3.170 1.00 0.00 N ATOM 564 CA CYS A 40 -2.603 5.495 -2.739 1.00 0.00 C ATOM 565 C CYS A 40 -3.603 6.510 -3.314 1.00 0.00 C ATOM 566 O CYS A 40 -4.198 6.249 -4.360 1.00 0.00 O ATOM 567 CB CYS A 40 -1.181 5.778 -3.223 1.00 0.00 C ATOM 568 SG CYS A 40 0.109 5.081 -2.167 1.00 0.00 S ATOM 0 H CYS A 40 -2.447 3.824 -3.970 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.623 5.575 -1.652 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.065 5.379 -4.231 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.039 6.857 -3.289 1.00 0.00 H new ATOM 573 N PRO A 41 -3.809 7.657 -2.647 1.00 0.00 N ATOM 574 CA PRO A 41 -4.758 8.677 -3.073 1.00 0.00 C ATOM 575 C PRO A 41 -4.239 9.445 -4.292 1.00 0.00 C ATOM 576 O PRO A 41 -3.099 9.267 -4.713 1.00 0.00 O ATOM 577 CB PRO A 41 -4.908 9.602 -1.860 1.00 0.00 C ATOM 578 CG PRO A 41 -3.524 9.526 -1.218 1.00 0.00 C ATOM 579 CD PRO A 41 -3.159 8.056 -1.408 1.00 0.00 C ATOM 0 HA PRO A 41 -5.710 8.245 -3.380 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -5.164 10.620 -2.154 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -5.690 9.260 -1.182 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.811 10.189 -1.708 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.548 9.806 -0.165 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.079 7.924 -1.470 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.506 7.453 -0.569 1.00 0.00 H new ATOM 587 N SER A 42 -5.082 10.332 -4.834 1.00 0.00 N ATOM 588 CA SER A 42 -4.743 11.224 -5.938 1.00 0.00 C ATOM 589 C SER A 42 -3.524 12.099 -5.625 1.00 0.00 C ATOM 590 O SER A 42 -2.791 12.475 -6.537 1.00 0.00 O ATOM 591 CB SER A 42 -5.956 12.099 -6.268 1.00 0.00 C ATOM 592 OG SER A 42 -7.088 11.289 -6.511 1.00 0.00 O ATOM 0 H SER A 42 -6.041 10.448 -4.506 1.00 0.00 H new ATOM 0 HA SER A 42 -4.478 10.611 -6.799 1.00 0.00 H new ATOM 0 HB2 SER A 42 -6.158 12.781 -5.442 1.00 0.00 H new ATOM 0 HB3 SER A 42 -5.744 12.713 -7.143 1.00 0.00 H new ATOM 0 HG SER A 42 -7.858 11.858 -6.719 1.00 0.00 H new ATOM 598 N ASP A 43 -3.305 12.411 -4.340 1.00 0.00 N ATOM 599 CA ASP A 43 -2.144 13.146 -3.854 1.00 0.00 C ATOM 600 C ASP A 43 -0.840 12.402 -4.183 1.00 0.00 C ATOM 601 O ASP A 43 0.180 13.038 -4.446 1.00 0.00 O ATOM 602 CB ASP A 43 -2.317 13.374 -2.343 1.00 0.00 C ATOM 603 CG ASP A 43 -1.311 14.344 -1.722 1.00 0.00 C ATOM 604 OD1 ASP A 43 -0.575 15.009 -2.482 1.00 0.00 O ATOM 605 OD2 ASP A 43 -1.313 14.417 -0.474 1.00 0.00 O ATOM 0 H ASP A 43 -3.951 12.149 -3.596 1.00 0.00 H new ATOM 0 HA ASP A 43 -2.074 14.112 -4.354 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -3.324 13.750 -2.159 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -2.237 12.414 -1.833 1.00 0.00 H new ATOM 610 N TYR A 44 -0.876 11.061 -4.198 1.00 0.00 N ATOM 611 CA TYR A 44 0.260 10.209 -4.520 1.00 0.00 C ATOM 612 C TYR A 44 -0.146 9.155 -5.560 1.00 0.00 C ATOM 613 O TYR A 44 -0.392 8.009 -5.200 1.00 0.00 O ATOM 614 CB TYR A 44 0.769 9.569 -3.223 1.00 0.00 C ATOM 615 CG TYR A 44 1.193 10.581 -2.177 1.00 0.00 C ATOM 616 CD1 TYR A 44 2.295 11.417 -2.431 1.00 0.00 C ATOM 617 CD2 TYR A 44 0.362 10.844 -1.073 1.00 0.00 C ATOM 618 CE1 TYR A 44 2.512 12.563 -1.649 1.00 0.00 C ATOM 619 CE2 TYR A 44 0.600 11.969 -0.267 1.00 0.00 C ATOM 620 CZ TYR A 44 1.645 12.855 -0.584 1.00 0.00 C ATOM 621 OH TYR A 44 1.832 13.985 0.157 1.00 0.00 O ATOM 0 H TYR A 44 -1.721 10.534 -3.980 1.00 0.00 H new ATOM 0 HA TYR A 44 1.066 10.796 -4.961 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.015 8.935 -2.808 1.00 0.00 H new ATOM 0 HB3 TYR A 44 1.614 8.921 -3.454 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.978 11.176 -3.232 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.459 10.181 -0.845 1.00 0.00 H new ATOM 0 HE1 TYR A 44 3.343 13.218 -1.866 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.020 12.154 0.597 1.00 0.00 H new ATOM 0 HH TYR A 44 0.971 14.290 0.512 1.00 0.00 H new ATOM 631 N PRO A 45 -0.224 9.511 -6.853 1.00 0.00 N ATOM 632 CA PRO A 45 -0.695 8.627 -7.912 1.00 0.00 C ATOM 633 C PRO A 45 0.083 7.314 -8.041 1.00 0.00 C ATOM 634 O PRO A 45 -0.491 6.319 -8.481 1.00 0.00 O ATOM 635 CB PRO A 45 -0.584 9.434 -9.210 1.00 0.00 C ATOM 636 CG PRO A 45 -0.661 10.881 -8.736 1.00 0.00 C ATOM 637 CD PRO A 45 0.075 10.820 -7.401 1.00 0.00 C ATOM 0 HA PRO A 45 -1.714 8.316 -7.681 1.00 0.00 H new ATOM 0 HB2 PRO A 45 0.352 9.231 -9.730 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -1.391 9.195 -9.902 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -0.180 11.565 -9.435 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -1.691 11.217 -8.618 1.00 0.00 H new ATOM 0 HD2 PRO A 45 1.148 10.952 -7.538 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -0.261 11.612 -6.731 1.00 0.00 H new ATOM 645 N LYS A 46 1.385 7.318 -7.718 1.00 0.00 N ATOM 646 CA LYS A 46 2.284 6.212 -8.017 1.00 0.00 C ATOM 647 C LYS A 46 2.572 5.411 -6.751 1.00 0.00 C ATOM 648 O LYS A 46 2.319 4.186 -6.771 1.00 0.00 O ATOM 649 CB LYS A 46 3.577 6.763 -8.632 1.00 0.00 C ATOM 650 CG LYS A 46 3.378 7.471 -9.978 1.00 0.00 C ATOM 651 CD LYS A 46 2.747 6.554 -11.032 1.00 0.00 C ATOM 652 CE LYS A 46 2.872 7.179 -12.424 1.00 0.00 C ATOM 653 NZ LYS A 46 2.206 6.356 -13.448 1.00 0.00 N ATOM 654 OXT LYS A 46 3.071 6.024 -5.784 1.00 0.00 O ATOM 0 H LYS A 46 1.838 8.096 -7.240 1.00 0.00 H new ATOM 0 HA LYS A 46 1.815 5.540 -8.735 1.00 0.00 H new ATOM 0 HB2 LYS A 46 4.032 7.462 -7.930 1.00 0.00 H new ATOM 0 HB3 LYS A 46 4.281 5.942 -8.766 1.00 0.00 H new ATOM 0 HG2 LYS A 46 2.744 8.346 -9.835 1.00 0.00 H new ATOM 0 HG3 LYS A 46 4.340 7.831 -10.342 1.00 0.00 H new ATOM 0 HD2 LYS A 46 3.238 5.581 -11.018 1.00 0.00 H new ATOM 0 HD3 LYS A 46 1.697 6.385 -10.795 1.00 0.00 H new ATOM 0 HE2 LYS A 46 2.434 8.177 -12.416 1.00 0.00 H new ATOM 0 HE3 LYS A 46 3.926 7.296 -12.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 2.310 6.808 -14.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 2.641 5.412 -13.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 1.196 6.266 -13.218 1.00 0.00 H new TER 668 LYS A 46