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 Single : A 1 LYS N :NH3+ -129:sc= 1.55 (180deg=-0.212) USER MOD Single : A 1 LYS NZ :NH3+ 159:sc= 1.68 (180deg=1.01) USER MOD Single : A 2 SER OG : rot -139:sc= 0.974 USER MOD Single : A 6 ASN : amide:sc= 0.361 K(o=0.36,f=-4!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0121 USER MOD Single : A 11 ASN : amide:sc= -0.621 X(o=-0.62,f=-0.75) USER MOD Single : A 13 TYR OH : rot 30:sc= -0.041 USER MOD Single : A 14 ASN : amide:sc= -0.654 X(o=-0.65,f=-1) USER MOD Single : A 19 THR OG1 : rot 7:sc= 1.09 USER MOD Single : A 25 THR OG1 : rot 180:sc=-9.89e-05 USER MOD Single : A 28 LYS NZ :NH3+ 178:sc= 0.414 (180deg=0.412) USER MOD Single : A 30 SER OG : rot -82:sc= 1.32 USER MOD Single : A 33 LYS NZ :NH3+ -164:sc= 2.06 (180deg=1.74) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 42:sc= 0.0452 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : 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 1.332 -0.007 0.292 1.00 0.00 N ATOM 2 CA LYS A 1 1.774 0.335 -1.072 1.00 0.00 C ATOM 3 C LYS A 1 2.565 1.653 -1.084 1.00 0.00 C ATOM 4 O LYS A 1 2.429 2.461 -0.163 1.00 0.00 O ATOM 5 CB LYS A 1 0.549 0.319 -2.002 1.00 0.00 C ATOM 6 CG LYS A 1 0.833 0.446 -3.505 1.00 0.00 C ATOM 7 CD LYS A 1 0.495 1.862 -3.980 1.00 0.00 C ATOM 8 CE LYS A 1 0.890 2.069 -5.447 1.00 0.00 C ATOM 9 NZ LYS A 1 0.837 3.491 -5.831 1.00 0.00 N ATOM 0 H1 LYS A 1 1.606 -0.986 0.510 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.780 0.638 0.974 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.298 0.086 0.355 1.00 0.00 H new ATOM 0 HA LYS A 1 2.477 -0.408 -1.450 1.00 0.00 H new ATOM 0 HB2 LYS A 1 0.005 -0.610 -1.834 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -0.113 1.134 -1.709 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.881 0.226 -3.706 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.242 -0.284 -4.059 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -0.573 2.042 -3.860 1.00 0.00 H new ATOM 0 HD3 LYS A 1 1.013 2.590 -3.356 1.00 0.00 H new ATOM 0 HE2 LYS A 1 1.897 1.685 -5.610 1.00 0.00 H new ATOM 0 HE3 LYS A 1 0.222 1.494 -6.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 1.427 3.645 -6.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -0.146 3.757 -6.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 1.192 4.076 -5.048 1.00 0.00 H new ATOM 25 N SER A 2 3.435 1.831 -2.092 1.00 0.00 N ATOM 26 CA SER A 2 4.349 2.964 -2.216 1.00 0.00 C ATOM 27 C SER A 2 3.715 4.109 -2.998 1.00 0.00 C ATOM 28 O SER A 2 2.993 3.885 -3.967 1.00 0.00 O ATOM 29 CB SER A 2 5.667 2.521 -2.857 1.00 0.00 C ATOM 30 OG SER A 2 5.456 1.990 -4.149 1.00 0.00 O ATOM 0 H SER A 2 3.519 1.168 -2.862 1.00 0.00 H new ATOM 0 HA SER A 2 4.563 3.335 -1.214 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.348 3.370 -2.917 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.146 1.772 -2.227 1.00 0.00 H new ATOM 0 HG SER A 2 6.023 1.201 -4.275 1.00 0.00 H new ATOM 36 N CYS A 3 3.982 5.335 -2.548 1.00 0.00 N ATOM 37 CA CYS A 3 3.141 6.488 -2.808 1.00 0.00 C ATOM 38 C CYS A 3 3.994 7.706 -3.157 1.00 0.00 C ATOM 39 O CYS A 3 4.543 8.347 -2.265 1.00 0.00 O ATOM 40 CB CYS A 3 2.304 6.724 -1.546 1.00 0.00 C ATOM 41 SG CYS A 3 1.003 5.504 -1.208 1.00 0.00 S ATOM 0 H CYS A 3 4.804 5.551 -1.984 1.00 0.00 H new ATOM 0 HA CYS A 3 2.487 6.315 -3.663 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.977 6.754 -0.689 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.840 7.708 -1.621 1.00 0.00 H new ATOM 46 N CYS A 4 4.074 8.034 -4.452 1.00 0.00 N ATOM 47 CA CYS A 4 4.862 9.129 -5.003 1.00 0.00 C ATOM 48 C CYS A 4 3.948 10.142 -5.702 1.00 0.00 C ATOM 49 O CYS A 4 2.929 9.752 -6.271 1.00 0.00 O ATOM 50 CB CYS A 4 5.865 8.575 -6.020 1.00 0.00 C ATOM 51 SG CYS A 4 7.177 7.516 -5.363 1.00 0.00 S ATOM 0 H CYS A 4 3.567 7.518 -5.171 1.00 0.00 H new ATOM 0 HA CYS A 4 5.391 9.625 -4.189 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.313 8.009 -6.770 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.330 9.416 -6.534 1.00 0.00 H new ATOM 56 N PRO A 5 4.314 11.436 -5.689 1.00 0.00 N ATOM 57 CA PRO A 5 3.553 12.503 -6.327 1.00 0.00 C ATOM 58 C PRO A 5 3.461 12.323 -7.843 1.00 0.00 C ATOM 59 O PRO A 5 2.399 12.540 -8.425 1.00 0.00 O ATOM 60 CB PRO A 5 4.272 13.805 -5.952 1.00 0.00 C ATOM 61 CG PRO A 5 5.705 13.365 -5.658 1.00 0.00 C ATOM 62 CD PRO A 5 5.513 11.974 -5.063 1.00 0.00 C ATOM 0 HA PRO A 5 2.519 12.504 -5.983 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.236 14.529 -6.766 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.814 14.278 -5.084 1.00 0.00 H new ATOM 0 HG2 PRO A 5 6.314 13.338 -6.562 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.200 14.039 -4.960 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.377 11.340 -5.264 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.400 12.024 -3.980 1.00 0.00 H new ATOM 70 N ASN A 6 4.577 11.961 -8.486 1.00 0.00 N ATOM 71 CA ASN A 6 4.690 11.920 -9.936 1.00 0.00 C ATOM 72 C ASN A 6 5.710 10.876 -10.373 1.00 0.00 C ATOM 73 O ASN A 6 6.449 10.322 -9.559 1.00 0.00 O ATOM 74 CB ASN A 6 5.020 13.308 -10.497 1.00 0.00 C ATOM 75 CG ASN A 6 6.250 13.888 -9.818 1.00 0.00 C ATOM 76 OD1 ASN A 6 7.377 13.550 -10.166 1.00 0.00 O ATOM 77 ND2 ASN A 6 6.018 14.737 -8.820 1.00 0.00 N ATOM 0 H ASN A 6 5.432 11.687 -8.003 1.00 0.00 H new ATOM 0 HA ASN A 6 3.725 11.623 -10.347 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.191 13.239 -11.571 1.00 0.00 H new ATOM 0 HB3 ASN A 6 4.170 13.975 -10.351 1.00 0.00 H new ATOM 0 HD21 ASN A 6 6.798 15.141 -8.302 1.00 0.00 H new ATOM 0 HD22 ASN A 6 5.060 14.984 -8.573 1.00 0.00 H new ATOM 84 N THR A 7 5.730 10.627 -11.685 1.00 0.00 N ATOM 85 CA THR A 7 6.602 9.666 -12.334 1.00 0.00 C ATOM 86 C THR A 7 8.069 10.020 -12.093 1.00 0.00 C ATOM 87 O THR A 7 8.874 9.132 -11.836 1.00 0.00 O ATOM 88 CB THR A 7 6.261 9.617 -13.830 1.00 0.00 C ATOM 89 OG1 THR A 7 4.866 9.450 -13.987 1.00 0.00 O ATOM 90 CG2 THR A 7 6.976 8.460 -14.534 1.00 0.00 C ATOM 0 H THR A 7 5.115 11.110 -12.340 1.00 0.00 H new ATOM 0 HA THR A 7 6.445 8.675 -11.909 1.00 0.00 H new ATOM 0 HB THR A 7 6.592 10.553 -14.279 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.645 9.420 -14.941 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.710 8.457 -15.591 1.00 0.00 H new ATOM 0 HG22 THR A 7 8.054 8.582 -14.431 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.673 7.516 -14.081 1.00 0.00 H new ATOM 98 N THR A 8 8.422 11.308 -12.151 1.00 0.00 N ATOM 99 CA THR A 8 9.798 11.753 -11.954 1.00 0.00 C ATOM 100 C THR A 8 10.281 11.424 -10.537 1.00 0.00 C ATOM 101 O THR A 8 11.423 11.012 -10.340 1.00 0.00 O ATOM 102 CB THR A 8 9.931 13.245 -12.284 1.00 0.00 C ATOM 103 OG1 THR A 8 9.129 13.568 -13.403 1.00 0.00 O ATOM 104 CG2 THR A 8 11.389 13.580 -12.613 1.00 0.00 C ATOM 0 H THR A 8 7.763 12.065 -12.335 1.00 0.00 H new ATOM 0 HA THR A 8 10.446 11.210 -12.642 1.00 0.00 H new ATOM 0 HB THR A 8 9.605 13.821 -11.418 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.219 14.523 -13.605 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.475 14.641 -12.846 1.00 0.00 H new ATOM 0 HG22 THR A 8 12.019 13.345 -11.755 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.712 12.992 -13.472 1.00 0.00 H new ATOM 112 N GLY A 9 9.391 11.573 -9.553 1.00 0.00 N ATOM 113 CA GLY A 9 9.656 11.229 -8.168 1.00 0.00 C ATOM 114 C GLY A 9 9.784 9.723 -7.980 1.00 0.00 C ATOM 115 O GLY A 9 10.691 9.270 -7.293 1.00 0.00 O ATOM 0 H GLY A 9 8.453 11.943 -9.706 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.574 11.717 -7.840 1.00 0.00 H new ATOM 0 HA3 GLY A 9 8.851 11.608 -7.538 1.00 0.00 H new ATOM 119 N ARG A 10 8.899 8.942 -8.605 1.00 0.00 N ATOM 120 CA ARG A 10 9.018 7.500 -8.688 1.00 0.00 C ATOM 121 C ARG A 10 10.375 7.105 -9.270 1.00 0.00 C ATOM 122 O ARG A 10 11.012 6.193 -8.755 1.00 0.00 O ATOM 123 CB ARG A 10 7.822 6.973 -9.492 1.00 0.00 C ATOM 124 CG ARG A 10 7.825 5.460 -9.693 1.00 0.00 C ATOM 125 CD ARG A 10 7.966 4.696 -8.377 1.00 0.00 C ATOM 126 NE ARG A 10 6.845 4.948 -7.467 1.00 0.00 N ATOM 127 CZ ARG A 10 6.505 4.140 -6.449 1.00 0.00 C ATOM 128 NH1 ARG A 10 7.266 3.089 -6.116 1.00 0.00 N ATOM 129 NH2 ARG A 10 5.386 4.370 -5.755 1.00 0.00 N ATOM 0 H ARG A 10 8.070 9.308 -9.072 1.00 0.00 H new ATOM 0 HA ARG A 10 8.987 7.042 -7.700 1.00 0.00 H new ATOM 0 HB2 ARG A 10 6.901 7.259 -8.984 1.00 0.00 H new ATOM 0 HB3 ARG A 10 7.811 7.458 -10.468 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.900 5.160 -10.186 1.00 0.00 H new ATOM 0 HG3 ARG A 10 8.644 5.186 -10.358 1.00 0.00 H new ATOM 0 HD2 ARG A 10 8.030 3.628 -8.584 1.00 0.00 H new ATOM 0 HD3 ARG A 10 8.898 4.983 -7.890 1.00 0.00 H new ATOM 0 HE ARG A 10 6.288 5.790 -7.616 1.00 0.00 H new ATOM 0 HH11 ARG A 10 8.119 2.891 -6.638 1.00 0.00 H new ATOM 0 HH12 ARG A 10 6.992 2.486 -5.340 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.788 5.160 -5.998 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.130 3.755 -4.982 1.00 0.00 H new ATOM 143 N ASN A 11 10.849 7.812 -10.297 1.00 0.00 N ATOM 144 CA ASN A 11 12.117 7.502 -10.943 1.00 0.00 C ATOM 145 C ASN A 11 13.279 7.747 -9.986 1.00 0.00 C ATOM 146 O ASN A 11 14.165 6.902 -9.887 1.00 0.00 O ATOM 147 CB ASN A 11 12.314 8.331 -12.217 1.00 0.00 C ATOM 148 CG ASN A 11 11.226 8.125 -13.264 1.00 0.00 C ATOM 149 OD1 ASN A 11 10.603 7.068 -13.337 1.00 0.00 O ATOM 150 ND2 ASN A 11 10.988 9.159 -14.073 1.00 0.00 N ATOM 0 H ASN A 11 10.363 8.613 -10.701 1.00 0.00 H new ATOM 0 HA ASN A 11 12.094 6.448 -11.219 1.00 0.00 H new ATOM 0 HB2 ASN A 11 12.351 9.387 -11.949 1.00 0.00 H new ATOM 0 HB3 ASN A 11 13.279 8.079 -12.656 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.264 9.091 -14.788 1.00 0.00 H new ATOM 0 HD22 ASN A 11 11.530 10.018 -13.976 1.00 0.00 H new ATOM 157 N ILE A 12 13.294 8.891 -9.287 1.00 0.00 N ATOM 158 CA ILE A 12 14.400 9.201 -8.390 1.00 0.00 C ATOM 159 C ILE A 12 14.377 8.251 -7.190 1.00 0.00 C ATOM 160 O ILE A 12 15.406 7.699 -6.808 1.00 0.00 O ATOM 161 CB ILE A 12 14.397 10.689 -7.992 1.00 0.00 C ATOM 162 CG1 ILE A 12 15.829 11.245 -7.929 1.00 0.00 C ATOM 163 CG2 ILE A 12 13.662 10.979 -6.680 1.00 0.00 C ATOM 164 CD1 ILE A 12 16.783 10.445 -7.030 1.00 0.00 C ATOM 0 H ILE A 12 12.563 9.601 -9.328 1.00 0.00 H new ATOM 0 HA ILE A 12 15.344 9.039 -8.910 1.00 0.00 H new ATOM 0 HB ILE A 12 13.840 11.199 -8.778 1.00 0.00 H new ATOM 0 HG12 ILE A 12 16.239 11.273 -8.938 1.00 0.00 H new ATOM 0 HG13 ILE A 12 15.790 12.274 -7.572 1.00 0.00 H new ATOM 0 HG21 ILE A 12 13.704 12.047 -6.468 1.00 0.00 H new ATOM 0 HG22 ILE A 12 12.621 10.667 -6.769 1.00 0.00 H new ATOM 0 HG23 ILE A 12 14.137 10.429 -5.868 1.00 0.00 H new ATOM 0 HD11 ILE A 12 17.770 10.907 -7.044 1.00 0.00 H new ATOM 0 HD12 ILE A 12 16.401 10.438 -6.009 1.00 0.00 H new ATOM 0 HD13 ILE A 12 16.856 9.421 -7.397 1.00 0.00 H new ATOM 176 N TYR A 13 13.185 8.038 -6.621 1.00 0.00 N ATOM 177 CA TYR A 13 12.938 7.093 -5.554 1.00 0.00 C ATOM 178 C TYR A 13 13.500 5.731 -5.933 1.00 0.00 C ATOM 179 O TYR A 13 14.195 5.096 -5.144 1.00 0.00 O ATOM 180 CB TYR A 13 11.425 7.024 -5.320 1.00 0.00 C ATOM 181 CG TYR A 13 10.976 6.068 -4.242 1.00 0.00 C ATOM 182 CD1 TYR A 13 11.477 6.214 -2.940 1.00 0.00 C ATOM 183 CD2 TYR A 13 9.981 5.110 -4.507 1.00 0.00 C ATOM 184 CE1 TYR A 13 11.024 5.376 -1.911 1.00 0.00 C ATOM 185 CE2 TYR A 13 9.513 4.282 -3.475 1.00 0.00 C ATOM 186 CZ TYR A 13 10.052 4.398 -2.181 1.00 0.00 C ATOM 187 OH TYR A 13 9.636 3.565 -1.186 1.00 0.00 O ATOM 0 H TYR A 13 12.346 8.541 -6.908 1.00 0.00 H new ATOM 0 HA TYR A 13 13.431 7.409 -4.635 1.00 0.00 H new ATOM 0 HB2 TYR A 13 11.068 8.022 -5.067 1.00 0.00 H new ATOM 0 HB3 TYR A 13 10.943 6.741 -6.256 1.00 0.00 H new ATOM 0 HD1 TYR A 13 12.214 6.975 -2.729 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.577 5.012 -5.504 1.00 0.00 H new ATOM 0 HE1 TYR A 13 11.422 5.482 -0.912 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.739 3.556 -3.674 1.00 0.00 H new ATOM 0 HH TYR A 13 9.702 4.027 -0.324 1.00 0.00 H new ATOM 197 N ASN A 14 13.221 5.312 -7.168 1.00 0.00 N ATOM 198 CA ASN A 14 13.685 4.053 -7.696 1.00 0.00 C ATOM 199 C ASN A 14 15.198 4.029 -7.881 1.00 0.00 C ATOM 200 O ASN A 14 15.827 3.017 -7.591 1.00 0.00 O ATOM 201 CB ASN A 14 12.961 3.745 -9.012 1.00 0.00 C ATOM 202 CG ASN A 14 11.542 3.220 -8.808 1.00 0.00 C ATOM 203 OD1 ASN A 14 11.254 2.510 -7.847 1.00 0.00 O ATOM 204 ND2 ASN A 14 10.642 3.565 -9.728 1.00 0.00 N ATOM 0 H ASN A 14 12.660 5.851 -7.827 1.00 0.00 H new ATOM 0 HA ASN A 14 13.450 3.275 -6.969 1.00 0.00 H new ATOM 0 HB2 ASN A 14 12.923 4.650 -9.619 1.00 0.00 H new ATOM 0 HB3 ASN A 14 13.537 3.009 -9.573 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.679 3.238 -9.647 1.00 0.00 H new ATOM 0 HD22 ASN A 14 10.916 4.156 -10.513 1.00 0.00 H new ATOM 211 N ALA A 15 15.786 5.130 -8.350 1.00 0.00 N ATOM 212 CA ALA A 15 17.222 5.222 -8.579 1.00 0.00 C ATOM 213 C ALA A 15 17.969 5.062 -7.257 1.00 0.00 C ATOM 214 O ALA A 15 18.946 4.319 -7.180 1.00 0.00 O ATOM 215 CB ALA A 15 17.564 6.548 -9.262 1.00 0.00 C ATOM 0 H ALA A 15 15.276 5.983 -8.581 1.00 0.00 H new ATOM 0 HA ALA A 15 17.536 4.417 -9.243 1.00 0.00 H new ATOM 0 HB1 ALA A 15 18.640 6.605 -9.428 1.00 0.00 H new ATOM 0 HB2 ALA A 15 17.046 6.609 -10.219 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.250 7.376 -8.626 1.00 0.00 H new ATOM 221 N CYS A 16 17.470 5.732 -6.213 1.00 0.00 N ATOM 222 CA CYS A 16 17.984 5.651 -4.859 1.00 0.00 C ATOM 223 C CYS A 16 17.946 4.201 -4.369 1.00 0.00 C ATOM 224 O CYS A 16 18.961 3.665 -3.925 1.00 0.00 O ATOM 225 CB CYS A 16 17.140 6.569 -3.973 1.00 0.00 C ATOM 226 SG CYS A 16 17.682 6.704 -2.260 1.00 0.00 S ATOM 0 H CYS A 16 16.673 6.363 -6.299 1.00 0.00 H new ATOM 0 HA CYS A 16 19.024 5.976 -4.821 1.00 0.00 H new ATOM 0 HB2 CYS A 16 17.134 7.566 -4.414 1.00 0.00 H new ATOM 0 HB3 CYS A 16 16.111 6.210 -3.983 1.00 0.00 H new ATOM 231 N ARG A 17 16.774 3.561 -4.468 1.00 0.00 N ATOM 232 CA ARG A 17 16.584 2.176 -4.075 1.00 0.00 C ATOM 233 C ARG A 17 17.557 1.239 -4.795 1.00 0.00 C ATOM 234 O ARG A 17 18.193 0.412 -4.144 1.00 0.00 O ATOM 235 CB ARG A 17 15.125 1.786 -4.336 1.00 0.00 C ATOM 236 CG ARG A 17 14.163 2.600 -3.458 1.00 0.00 C ATOM 237 CD ARG A 17 13.744 1.821 -2.218 1.00 0.00 C ATOM 238 NE ARG A 17 14.885 1.343 -1.441 1.00 0.00 N ATOM 239 CZ ARG A 17 14.945 0.165 -0.806 1.00 0.00 C ATOM 240 NH1 ARG A 17 13.956 -0.738 -0.875 1.00 0.00 N ATOM 241 NH2 ARG A 17 16.022 -0.112 -0.074 1.00 0.00 N ATOM 0 H ARG A 17 15.928 4.003 -4.828 1.00 0.00 H new ATOM 0 HA ARG A 17 16.800 2.074 -3.012 1.00 0.00 H new ATOM 0 HB2 ARG A 17 14.886 1.947 -5.387 1.00 0.00 H new ATOM 0 HB3 ARG A 17 14.990 0.723 -4.138 1.00 0.00 H new ATOM 0 HG2 ARG A 17 14.642 3.532 -3.159 1.00 0.00 H new ATOM 0 HG3 ARG A 17 13.279 2.868 -4.037 1.00 0.00 H new ATOM 0 HD2 ARG A 17 13.121 2.456 -1.588 1.00 0.00 H new ATOM 0 HD3 ARG A 17 13.132 0.971 -2.518 1.00 0.00 H new ATOM 0 HE ARG A 17 15.699 1.954 -1.377 1.00 0.00 H new ATOM 0 HH11 ARG A 17 13.121 -0.539 -1.426 1.00 0.00 H new ATOM 0 HH12 ARG A 17 14.039 -1.624 -0.377 1.00 0.00 H new ATOM 0 HH21 ARG A 17 16.780 0.567 -0.005 1.00 0.00 H new ATOM 0 HH22 ARG A 17 16.089 -1.003 0.418 1.00 0.00 H new ATOM 255 N LEU A 18 17.688 1.382 -6.121 1.00 0.00 N ATOM 256 CA LEU A 18 18.577 0.573 -6.947 1.00 0.00 C ATOM 257 C LEU A 18 20.033 0.723 -6.510 1.00 0.00 C ATOM 258 O LEU A 18 20.764 -0.264 -6.490 1.00 0.00 O ATOM 259 CB LEU A 18 18.413 0.947 -8.427 1.00 0.00 C ATOM 260 CG LEU A 18 17.076 0.463 -9.006 1.00 0.00 C ATOM 261 CD1 LEU A 18 16.773 1.207 -10.312 1.00 0.00 C ATOM 262 CD2 LEU A 18 17.083 -1.047 -9.285 1.00 0.00 C ATOM 0 H LEU A 18 17.166 2.078 -6.654 1.00 0.00 H new ATOM 0 HA LEU A 18 18.301 -0.473 -6.817 1.00 0.00 H new ATOM 0 HB2 LEU A 18 18.483 2.029 -8.536 1.00 0.00 H new ATOM 0 HB3 LEU A 18 19.233 0.515 -9.001 1.00 0.00 H new ATOM 0 HG LEU A 18 16.307 0.670 -8.262 1.00 0.00 H new ATOM 0 HD11 LEU A 18 15.823 0.859 -10.717 1.00 0.00 H new ATOM 0 HD12 LEU A 18 16.713 2.277 -10.115 1.00 0.00 H new ATOM 0 HD13 LEU A 18 17.567 1.015 -11.033 1.00 0.00 H new ATOM 0 HD21 LEU A 18 16.118 -1.346 -9.694 1.00 0.00 H new ATOM 0 HD22 LEU A 18 17.869 -1.281 -10.003 1.00 0.00 H new ATOM 0 HD23 LEU A 18 17.267 -1.588 -8.357 1.00 0.00 H new ATOM 274 N THR A 19 20.438 1.932 -6.102 1.00 0.00 N ATOM 275 CA THR A 19 21.754 2.172 -5.511 1.00 0.00 C ATOM 276 C THR A 19 21.804 1.769 -4.024 1.00 0.00 C ATOM 277 O THR A 19 22.591 2.325 -3.260 1.00 0.00 O ATOM 278 CB THR A 19 22.187 3.630 -5.748 1.00 0.00 C ATOM 279 OG1 THR A 19 21.216 4.533 -5.264 1.00 0.00 O ATOM 280 CG2 THR A 19 22.417 3.903 -7.238 1.00 0.00 C ATOM 0 H THR A 19 19.860 2.769 -6.174 1.00 0.00 H new ATOM 0 HA THR A 19 22.477 1.529 -6.012 1.00 0.00 H new ATOM 0 HB THR A 19 23.121 3.777 -5.206 1.00 0.00 H new ATOM 0 HG1 THR A 19 20.521 4.038 -4.781 1.00 0.00 H new ATOM 0 HG21 THR A 19 22.722 4.941 -7.375 1.00 0.00 H new ATOM 0 HG22 THR A 19 23.199 3.243 -7.612 1.00 0.00 H new ATOM 0 HG23 THR A 19 21.494 3.720 -7.788 1.00 0.00 H new ATOM 288 N GLY A 20 20.997 0.779 -3.617 1.00 0.00 N ATOM 289 CA GLY A 20 21.082 0.101 -2.332 1.00 0.00 C ATOM 290 C GLY A 20 20.821 0.999 -1.124 1.00 0.00 C ATOM 291 O GLY A 20 21.261 0.665 -0.025 1.00 0.00 O ATOM 0 H GLY A 20 20.242 0.421 -4.201 1.00 0.00 H new ATOM 0 HA2 GLY A 20 20.365 -0.720 -2.320 1.00 0.00 H new ATOM 0 HA3 GLY A 20 22.074 -0.341 -2.233 1.00 0.00 H new ATOM 295 N ALA A 21 20.110 2.119 -1.308 1.00 0.00 N ATOM 296 CA ALA A 21 19.792 3.045 -0.227 1.00 0.00 C ATOM 297 C ALA A 21 18.394 2.733 0.327 1.00 0.00 C ATOM 298 O ALA A 21 17.533 2.276 -0.426 1.00 0.00 O ATOM 299 CB ALA A 21 19.916 4.478 -0.739 1.00 0.00 C ATOM 0 H ALA A 21 19.741 2.404 -2.215 1.00 0.00 H new ATOM 0 HA ALA A 21 20.496 2.929 0.597 1.00 0.00 H new ATOM 0 HB1 ALA A 21 19.679 5.174 0.066 1.00 0.00 H new ATOM 0 HB2 ALA A 21 20.935 4.655 -1.083 1.00 0.00 H new ATOM 0 HB3 ALA A 21 19.222 4.630 -1.566 1.00 0.00 H new ATOM 305 N PRO A 22 18.156 2.926 1.637 1.00 0.00 N ATOM 306 CA PRO A 22 16.962 2.440 2.317 1.00 0.00 C ATOM 307 C PRO A 22 15.718 3.271 1.983 1.00 0.00 C ATOM 308 O PRO A 22 15.815 4.443 1.620 1.00 0.00 O ATOM 309 CB PRO A 22 17.304 2.485 3.809 1.00 0.00 C ATOM 310 CG PRO A 22 18.290 3.645 3.896 1.00 0.00 C ATOM 311 CD PRO A 22 19.085 3.497 2.599 1.00 0.00 C ATOM 0 HA PRO A 22 16.705 1.431 1.994 1.00 0.00 H new ATOM 0 HB2 PRO A 22 16.419 2.660 4.421 1.00 0.00 H new ATOM 0 HB3 PRO A 22 17.749 1.550 4.150 1.00 0.00 H new ATOM 0 HG2 PRO A 22 17.781 4.607 3.953 1.00 0.00 H new ATOM 0 HG3 PRO A 22 18.929 3.570 4.775 1.00 0.00 H new ATOM 0 HD2 PRO A 22 19.461 4.461 2.257 1.00 0.00 H new ATOM 0 HD3 PRO A 22 19.950 2.850 2.741 1.00 0.00 H new ATOM 319 N ARG A 23 14.545 2.634 2.117 1.00 0.00 N ATOM 320 CA ARG A 23 13.234 3.185 1.811 1.00 0.00 C ATOM 321 C ARG A 23 13.005 4.595 2.368 1.00 0.00 C ATOM 322 O ARG A 23 12.705 5.469 1.564 1.00 0.00 O ATOM 323 CB ARG A 23 12.139 2.216 2.271 1.00 0.00 C ATOM 324 CG ARG A 23 12.188 0.888 1.507 1.00 0.00 C ATOM 325 CD ARG A 23 11.068 -0.014 2.022 1.00 0.00 C ATOM 326 NE ARG A 23 10.983 -1.265 1.258 1.00 0.00 N ATOM 327 CZ ARG A 23 10.029 -2.197 1.428 1.00 0.00 C ATOM 328 NH1 ARG A 23 9.070 -2.035 2.351 1.00 0.00 N ATOM 329 NH2 ARG A 23 10.037 -3.301 0.668 1.00 0.00 N ATOM 0 H ARG A 23 14.492 1.674 2.459 1.00 0.00 H new ATOM 0 HA ARG A 23 13.187 3.298 0.728 1.00 0.00 H new ATOM 0 HB2 ARG A 23 12.250 2.024 3.338 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.163 2.679 2.130 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.071 1.063 0.437 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.156 0.407 1.647 1.00 0.00 H new ATOM 0 HD2 ARG A 23 11.239 -0.241 3.074 1.00 0.00 H new ATOM 0 HD3 ARG A 23 10.117 0.515 1.960 1.00 0.00 H new ATOM 0 HE ARG A 23 11.696 -1.439 0.550 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.059 -1.198 2.933 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.352 -2.749 2.471 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.764 -3.431 -0.035 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.316 -4.011 0.793 1.00 0.00 H new ATOM 343 N PRO A 24 13.108 4.862 3.685 1.00 0.00 N ATOM 344 CA PRO A 24 12.820 6.181 4.242 1.00 0.00 C ATOM 345 C PRO A 24 13.701 7.282 3.644 1.00 0.00 C ATOM 346 O PRO A 24 13.194 8.346 3.294 1.00 0.00 O ATOM 347 CB PRO A 24 13.009 6.057 5.758 1.00 0.00 C ATOM 348 CG PRO A 24 13.910 4.835 5.912 1.00 0.00 C ATOM 349 CD PRO A 24 13.443 3.946 4.764 1.00 0.00 C ATOM 0 HA PRO A 24 11.802 6.482 3.995 1.00 0.00 H new ATOM 0 HB2 PRO A 24 13.471 6.950 6.178 1.00 0.00 H new ATOM 0 HB3 PRO A 24 12.057 5.919 6.270 1.00 0.00 H new ATOM 0 HG2 PRO A 24 14.965 5.093 5.824 1.00 0.00 H new ATOM 0 HG3 PRO A 24 13.780 4.352 6.880 1.00 0.00 H new ATOM 0 HD2 PRO A 24 14.225 3.250 4.461 1.00 0.00 H new ATOM 0 HD3 PRO A 24 12.580 3.348 5.055 1.00 0.00 H new ATOM 357 N THR A 25 15.009 7.037 3.517 1.00 0.00 N ATOM 358 CA THR A 25 15.940 8.024 2.982 1.00 0.00 C ATOM 359 C THR A 25 15.564 8.391 1.547 1.00 0.00 C ATOM 360 O THR A 25 15.483 9.569 1.204 1.00 0.00 O ATOM 361 CB THR A 25 17.374 7.482 3.076 1.00 0.00 C ATOM 362 OG1 THR A 25 17.648 7.126 4.415 1.00 0.00 O ATOM 363 CG2 THR A 25 18.406 8.518 2.619 1.00 0.00 C ATOM 0 H THR A 25 15.446 6.154 3.781 1.00 0.00 H new ATOM 0 HA THR A 25 15.883 8.938 3.573 1.00 0.00 H new ATOM 0 HB THR A 25 17.448 6.615 2.419 1.00 0.00 H new ATOM 0 HG1 THR A 25 18.562 6.778 4.480 1.00 0.00 H new ATOM 0 HG21 THR A 25 19.407 8.095 2.701 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.212 8.792 1.582 1.00 0.00 H new ATOM 0 HG23 THR A 25 18.334 9.405 3.248 1.00 0.00 H new ATOM 371 N CYS A 26 15.308 7.372 0.722 1.00 0.00 N ATOM 372 CA CYS A 26 14.910 7.541 -0.663 1.00 0.00 C ATOM 373 C CYS A 26 13.547 8.216 -0.755 1.00 0.00 C ATOM 374 O CYS A 26 13.333 9.062 -1.620 1.00 0.00 O ATOM 375 CB CYS A 26 14.899 6.175 -1.354 1.00 0.00 C ATOM 376 SG CYS A 26 16.494 5.327 -1.362 1.00 0.00 S ATOM 0 H CYS A 26 15.375 6.396 1.009 1.00 0.00 H new ATOM 0 HA CYS A 26 15.627 8.188 -1.169 1.00 0.00 H new ATOM 0 HB2 CYS A 26 14.165 5.538 -0.860 1.00 0.00 H new ATOM 0 HB3 CYS A 26 14.566 6.305 -2.384 1.00 0.00 H new ATOM 381 N ALA A 27 12.632 7.845 0.145 1.00 0.00 N ATOM 382 CA ALA A 27 11.286 8.377 0.192 1.00 0.00 C ATOM 383 C ALA A 27 11.322 9.885 0.402 1.00 0.00 C ATOM 384 O ALA A 27 10.511 10.583 -0.189 1.00 0.00 O ATOM 385 CB ALA A 27 10.464 7.677 1.277 1.00 0.00 C ATOM 0 H ALA A 27 12.819 7.153 0.871 1.00 0.00 H new ATOM 0 HA ALA A 27 10.798 8.183 -0.763 1.00 0.00 H new ATOM 0 HB1 ALA A 27 9.456 8.092 1.295 1.00 0.00 H new ATOM 0 HB2 ALA A 27 10.413 6.609 1.063 1.00 0.00 H new ATOM 0 HB3 ALA A 27 10.937 7.830 2.247 1.00 0.00 H new ATOM 391 N LYS A 28 12.253 10.399 1.214 1.00 0.00 N ATOM 392 CA LYS A 28 12.340 11.832 1.487 1.00 0.00 C ATOM 393 C LYS A 28 13.253 12.566 0.509 1.00 0.00 C ATOM 394 O LYS A 28 13.037 13.752 0.263 1.00 0.00 O ATOM 395 CB LYS A 28 12.702 12.077 2.948 1.00 0.00 C ATOM 396 CG LYS A 28 11.710 11.407 3.911 1.00 0.00 C ATOM 397 CD LYS A 28 10.256 11.913 3.877 1.00 0.00 C ATOM 398 CE LYS A 28 9.379 11.221 2.820 1.00 0.00 C ATOM 399 NZ LYS A 28 7.951 11.262 3.170 1.00 0.00 N ATOM 0 H LYS A 28 12.958 9.839 1.693 1.00 0.00 H new ATOM 0 HA LYS A 28 11.353 12.263 1.321 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.706 11.698 3.141 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.724 13.150 3.140 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.702 10.338 3.700 1.00 0.00 H new ATOM 0 HG3 LYS A 28 12.088 11.529 4.926 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.808 11.766 4.860 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.260 12.986 3.686 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.529 11.703 1.854 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.695 10.184 2.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.395 10.814 2.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.797 10.750 4.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.649 12.251 3.282 1.00 0.00 H new ATOM 413 N LEU A 29 14.219 11.871 -0.103 1.00 0.00 N ATOM 414 CA LEU A 29 14.930 12.397 -1.260 1.00 0.00 C ATOM 415 C LEU A 29 13.930 12.695 -2.385 1.00 0.00 C ATOM 416 O LEU A 29 14.018 13.735 -3.034 1.00 0.00 O ATOM 417 CB LEU A 29 16.005 11.392 -1.701 1.00 0.00 C ATOM 418 CG LEU A 29 16.815 11.832 -2.932 1.00 0.00 C ATOM 419 CD1 LEU A 29 17.586 13.133 -2.685 1.00 0.00 C ATOM 420 CD2 LEU A 29 17.803 10.719 -3.296 1.00 0.00 C ATOM 0 H LEU A 29 14.522 10.942 0.189 1.00 0.00 H new ATOM 0 HA LEU A 29 15.430 13.331 -1.003 1.00 0.00 H new ATOM 0 HB2 LEU A 29 16.691 11.223 -0.871 1.00 0.00 H new ATOM 0 HB3 LEU A 29 15.526 10.437 -1.918 1.00 0.00 H new ATOM 0 HG LEU A 29 16.115 12.016 -3.747 1.00 0.00 H new ATOM 0 HD11 LEU A 29 18.142 13.402 -3.583 1.00 0.00 H new ATOM 0 HD12 LEU A 29 16.885 13.931 -2.440 1.00 0.00 H new ATOM 0 HD13 LEU A 29 18.280 12.993 -1.857 1.00 0.00 H new ATOM 0 HD21 LEU A 29 18.384 11.019 -4.168 1.00 0.00 H new ATOM 0 HD22 LEU A 29 18.475 10.540 -2.457 1.00 0.00 H new ATOM 0 HD23 LEU A 29 17.254 9.805 -3.523 1.00 0.00 H new ATOM 432 N SER A 30 12.975 11.781 -2.598 1.00 0.00 N ATOM 433 CA SER A 30 11.968 11.867 -3.642 1.00 0.00 C ATOM 434 C SER A 30 10.746 12.695 -3.235 1.00 0.00 C ATOM 435 O SER A 30 10.124 13.314 -4.096 1.00 0.00 O ATOM 436 CB SER A 30 11.540 10.448 -4.015 1.00 0.00 C ATOM 437 OG SER A 30 10.936 9.802 -2.914 1.00 0.00 O ATOM 0 H SER A 30 12.886 10.940 -2.028 1.00 0.00 H new ATOM 0 HA SER A 30 12.411 12.382 -4.494 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.841 10.482 -4.851 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.407 9.877 -4.347 1.00 0.00 H new ATOM 0 HG SER A 30 11.631 9.442 -2.324 1.00 0.00 H new ATOM 443 N GLY A 31 10.359 12.656 -1.953 1.00 0.00 N ATOM 444 CA GLY A 31 9.060 13.133 -1.502 1.00 0.00 C ATOM 445 C GLY A 31 7.964 12.068 -1.648 1.00 0.00 C ATOM 446 O GLY A 31 6.783 12.394 -1.525 1.00 0.00 O ATOM 0 H GLY A 31 10.945 12.290 -1.203 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.130 13.438 -0.458 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.782 14.018 -2.074 1.00 0.00 H new ATOM 450 N CYS A 32 8.333 10.795 -1.867 1.00 0.00 N ATOM 451 CA CYS A 32 7.412 9.671 -1.775 1.00 0.00 C ATOM 452 C CYS A 32 7.174 9.301 -0.304 1.00 0.00 C ATOM 453 O CYS A 32 7.729 9.919 0.604 1.00 0.00 O ATOM 454 CB CYS A 32 7.946 8.472 -2.564 1.00 0.00 C ATOM 455 SG CYS A 32 8.352 8.791 -4.301 1.00 0.00 S ATOM 0 H CYS A 32 9.285 10.525 -2.113 1.00 0.00 H new ATOM 0 HA CYS A 32 6.458 9.962 -2.214 1.00 0.00 H new ATOM 0 HB2 CYS A 32 8.840 8.100 -2.063 1.00 0.00 H new ATOM 0 HB3 CYS A 32 7.204 7.675 -2.524 1.00 0.00 H new ATOM 460 N LYS A 33 6.333 8.291 -0.066 1.00 0.00 N ATOM 461 CA LYS A 33 6.044 7.730 1.244 1.00 0.00 C ATOM 462 C LYS A 33 5.463 6.331 1.054 1.00 0.00 C ATOM 463 O LYS A 33 5.255 5.897 -0.077 1.00 0.00 O ATOM 464 CB LYS A 33 5.087 8.648 2.012 1.00 0.00 C ATOM 465 CG LYS A 33 3.787 8.868 1.227 1.00 0.00 C ATOM 466 CD LYS A 33 3.307 10.323 1.273 1.00 0.00 C ATOM 467 CE LYS A 33 4.229 11.286 0.506 1.00 0.00 C ATOM 468 NZ LYS A 33 4.307 10.972 -0.930 1.00 0.00 N ATOM 0 H LYS A 33 5.818 7.828 -0.814 1.00 0.00 H new ATOM 0 HA LYS A 33 6.956 7.653 1.837 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.859 8.210 2.984 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.570 9.607 2.199 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.940 8.573 0.189 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.009 8.220 1.631 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.302 10.381 0.855 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.239 10.645 2.312 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.868 12.307 0.632 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.229 11.247 0.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 5.127 11.457 -1.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.412 9.945 -1.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.438 11.292 -1.403 1.00 0.00 H new ATOM 482 N ILE A 34 5.242 5.614 2.159 1.00 0.00 N ATOM 483 CA ILE A 34 4.768 4.239 2.176 1.00 0.00 C ATOM 484 C ILE A 34 3.595 4.155 3.148 1.00 0.00 C ATOM 485 O ILE A 34 3.697 4.653 4.268 1.00 0.00 O ATOM 486 CB ILE A 34 5.934 3.338 2.613 1.00 0.00 C ATOM 487 CG1 ILE A 34 7.038 3.345 1.540 1.00 0.00 C ATOM 488 CG2 ILE A 34 5.479 1.914 2.961 1.00 0.00 C ATOM 489 CD1 ILE A 34 6.867 2.254 0.484 1.00 0.00 C ATOM 0 H ILE A 34 5.395 5.992 3.094 1.00 0.00 H new ATOM 0 HA ILE A 34 4.427 3.911 1.194 1.00 0.00 H new ATOM 0 HB ILE A 34 6.347 3.749 3.534 1.00 0.00 H new ATOM 0 HG12 ILE A 34 7.050 4.318 1.048 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.006 3.222 2.025 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.342 1.320 3.263 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.760 1.952 3.779 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.012 1.458 2.088 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.679 2.318 -0.240 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.885 1.276 0.965 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.914 2.389 -0.027 1.00 0.00 H new ATOM 501 N ILE A 35 2.494 3.526 2.720 1.00 0.00 N ATOM 502 CA ILE A 35 1.328 3.283 3.557 1.00 0.00 C ATOM 503 C ILE A 35 1.051 1.784 3.655 1.00 0.00 C ATOM 504 O ILE A 35 1.583 0.993 2.876 1.00 0.00 O ATOM 505 CB ILE A 35 0.118 4.058 3.019 1.00 0.00 C ATOM 506 CG1 ILE A 35 -0.289 3.557 1.628 1.00 0.00 C ATOM 507 CG2 ILE A 35 0.407 5.567 3.018 1.00 0.00 C ATOM 508 CD1 ILE A 35 -1.625 4.144 1.189 1.00 0.00 C ATOM 0 H ILE A 35 2.393 3.170 1.770 1.00 0.00 H new ATOM 0 HA ILE A 35 1.526 3.645 4.566 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.728 3.879 3.682 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.482 3.824 0.905 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.354 2.469 1.637 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.461 6.103 2.634 1.00 0.00 H new ATOM 0 HG22 ILE A 35 0.617 5.898 4.035 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.270 5.772 2.384 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -1.881 3.766 0.199 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -2.400 3.855 1.899 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -1.551 5.231 1.155 1.00 0.00 H new ATOM 520 N SER A 36 0.176 1.407 4.592 1.00 0.00 N ATOM 521 CA SER A 36 -0.387 0.077 4.702 1.00 0.00 C ATOM 522 C SER A 36 -1.370 -0.196 3.562 1.00 0.00 C ATOM 523 O SER A 36 -1.454 -1.317 3.066 1.00 0.00 O ATOM 524 CB SER A 36 -1.093 -0.018 6.054 1.00 0.00 C ATOM 525 OG SER A 36 -0.179 0.235 7.101 1.00 0.00 O ATOM 0 H SER A 36 -0.164 2.045 5.312 1.00 0.00 H new ATOM 0 HA SER A 36 0.403 -0.671 4.632 1.00 0.00 H new ATOM 0 HB2 SER A 36 -1.912 0.700 6.096 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.531 -1.009 6.175 1.00 0.00 H new ATOM 0 HG SER A 36 -0.643 0.173 7.962 1.00 0.00 H new ATOM 531 N GLY A 37 -2.116 0.841 3.167 1.00 0.00 N ATOM 532 CA GLY A 37 -3.171 0.775 2.169 1.00 0.00 C ATOM 533 C GLY A 37 -2.663 0.293 0.813 1.00 0.00 C ATOM 534 O GLY A 37 -1.524 0.561 0.430 1.00 0.00 O ATOM 0 H GLY A 37 -1.992 1.778 3.551 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.956 0.104 2.519 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.621 1.761 2.055 1.00 0.00 H new ATOM 538 N SER A 38 -3.529 -0.421 0.088 1.00 0.00 N ATOM 539 CA SER A 38 -3.278 -0.914 -1.251 1.00 0.00 C ATOM 540 C SER A 38 -3.164 0.245 -2.242 1.00 0.00 C ATOM 541 O SER A 38 -2.303 0.224 -3.117 1.00 0.00 O ATOM 542 CB SER A 38 -4.428 -1.846 -1.636 1.00 0.00 C ATOM 543 OG SER A 38 -4.565 -2.876 -0.678 1.00 0.00 O ATOM 0 H SER A 38 -4.453 -0.675 0.438 1.00 0.00 H new ATOM 0 HA SER A 38 -2.333 -1.457 -1.278 1.00 0.00 H new ATOM 0 HB2 SER A 38 -5.357 -1.279 -1.706 1.00 0.00 H new ATOM 0 HB3 SER A 38 -4.242 -2.277 -2.620 1.00 0.00 H new ATOM 0 HG SER A 38 -5.305 -3.465 -0.934 1.00 0.00 H new ATOM 549 N THR A 39 -4.049 1.240 -2.113 1.00 0.00 N ATOM 550 CA THR A 39 -4.150 2.401 -2.968 1.00 0.00 C ATOM 551 C THR A 39 -3.732 3.653 -2.194 1.00 0.00 C ATOM 552 O THR A 39 -4.168 3.864 -1.064 1.00 0.00 O ATOM 553 CB THR A 39 -5.613 2.503 -3.409 1.00 0.00 C ATOM 554 OG1 THR A 39 -6.483 2.263 -2.319 1.00 0.00 O ATOM 555 CG2 THR A 39 -5.925 1.508 -4.532 1.00 0.00 C ATOM 0 H THR A 39 -4.745 1.246 -1.367 1.00 0.00 H new ATOM 0 HA THR A 39 -3.495 2.314 -3.835 1.00 0.00 H new ATOM 0 HB THR A 39 -5.770 3.515 -3.781 1.00 0.00 H new ATOM 0 HG1 THR A 39 -6.140 2.716 -1.521 1.00 0.00 H new ATOM 0 HG21 THR A 39 -6.971 1.604 -4.823 1.00 0.00 H new ATOM 0 HG22 THR A 39 -5.288 1.718 -5.391 1.00 0.00 H new ATOM 0 HG23 THR A 39 -5.738 0.493 -4.181 1.00 0.00 H new ATOM 563 N CYS A 40 -2.913 4.499 -2.828 1.00 0.00 N ATOM 564 CA CYS A 40 -2.559 5.824 -2.347 1.00 0.00 C ATOM 565 C CYS A 40 -3.703 6.796 -2.654 1.00 0.00 C ATOM 566 O CYS A 40 -4.514 6.514 -3.537 1.00 0.00 O ATOM 567 CB CYS A 40 -1.306 6.265 -3.103 1.00 0.00 C ATOM 568 SG CYS A 40 0.099 5.137 -2.996 1.00 0.00 S ATOM 0 H CYS A 40 -2.469 4.266 -3.716 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.380 5.812 -1.272 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.564 6.398 -4.154 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.998 7.239 -2.724 1.00 0.00 H new ATOM 573 N PRO A 41 -3.769 7.957 -1.983 1.00 0.00 N ATOM 574 CA PRO A 41 -4.702 9.011 -2.348 1.00 0.00 C ATOM 575 C PRO A 41 -4.310 9.638 -3.690 1.00 0.00 C ATOM 576 O PRO A 41 -3.211 9.416 -4.202 1.00 0.00 O ATOM 577 CB PRO A 41 -4.618 10.034 -1.212 1.00 0.00 C ATOM 578 CG PRO A 41 -3.175 9.884 -0.738 1.00 0.00 C ATOM 579 CD PRO A 41 -2.939 8.380 -0.865 1.00 0.00 C ATOM 0 HA PRO A 41 -5.717 8.635 -2.473 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -4.828 11.045 -1.560 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -5.331 9.817 -0.417 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.483 10.457 -1.356 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.047 10.230 0.288 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -1.887 8.161 -1.050 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.217 7.859 0.051 1.00 0.00 H new ATOM 587 N SER A 42 -5.220 10.451 -4.238 1.00 0.00 N ATOM 588 CA SER A 42 -5.040 11.171 -5.494 1.00 0.00 C ATOM 589 C SER A 42 -3.869 12.161 -5.449 1.00 0.00 C ATOM 590 O SER A 42 -3.422 12.622 -6.497 1.00 0.00 O ATOM 591 CB SER A 42 -6.341 11.903 -5.842 1.00 0.00 C ATOM 592 OG SER A 42 -7.425 10.998 -5.841 1.00 0.00 O ATOM 0 H SER A 42 -6.126 10.628 -3.804 1.00 0.00 H new ATOM 0 HA SER A 42 -4.797 10.440 -6.265 1.00 0.00 H new ATOM 0 HB2 SER A 42 -6.522 12.700 -5.121 1.00 0.00 H new ATOM 0 HB3 SER A 42 -6.251 12.373 -6.821 1.00 0.00 H new ATOM 0 HG SER A 42 -8.251 11.477 -6.063 1.00 0.00 H new ATOM 598 N ASP A 43 -3.375 12.482 -4.246 1.00 0.00 N ATOM 599 CA ASP A 43 -2.203 13.312 -4.030 1.00 0.00 C ATOM 600 C ASP A 43 -0.939 12.592 -4.518 1.00 0.00 C ATOM 601 O ASP A 43 -0.114 13.199 -5.199 1.00 0.00 O ATOM 602 CB ASP A 43 -2.133 13.657 -2.533 1.00 0.00 C ATOM 603 CG ASP A 43 -1.123 14.748 -2.178 1.00 0.00 C ATOM 604 OD1 ASP A 43 -0.330 15.138 -3.060 1.00 0.00 O ATOM 605 OD2 ASP A 43 -1.167 15.179 -1.006 1.00 0.00 O ATOM 0 H ASP A 43 -3.799 12.157 -3.377 1.00 0.00 H new ATOM 0 HA ASP A 43 -2.274 14.236 -4.604 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -3.122 13.973 -2.200 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -1.883 12.754 -1.977 1.00 0.00 H new ATOM 610 N TYR A 44 -0.791 11.298 -4.186 1.00 0.00 N ATOM 611 CA TYR A 44 0.427 10.534 -4.436 1.00 0.00 C ATOM 612 C TYR A 44 0.135 9.209 -5.154 1.00 0.00 C ATOM 613 O TYR A 44 0.436 8.145 -4.619 1.00 0.00 O ATOM 614 CB TYR A 44 1.129 10.296 -3.096 1.00 0.00 C ATOM 615 CG TYR A 44 1.274 11.531 -2.229 1.00 0.00 C ATOM 616 CD1 TYR A 44 2.085 12.599 -2.654 1.00 0.00 C ATOM 617 CD2 TYR A 44 0.622 11.603 -0.984 1.00 0.00 C ATOM 618 CE1 TYR A 44 2.277 13.714 -1.822 1.00 0.00 C ATOM 619 CE2 TYR A 44 0.818 12.716 -0.149 1.00 0.00 C ATOM 620 CZ TYR A 44 1.646 13.772 -0.567 1.00 0.00 C ATOM 621 OH TYR A 44 1.845 14.844 0.252 1.00 0.00 O ATOM 0 H TYR A 44 -1.525 10.755 -3.732 1.00 0.00 H new ATOM 0 HA TYR A 44 1.078 11.103 -5.101 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.574 9.541 -2.539 1.00 0.00 H new ATOM 0 HB3 TYR A 44 2.120 9.885 -3.288 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.561 12.561 -3.623 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.030 10.801 -0.670 1.00 0.00 H new ATOM 0 HE1 TYR A 44 2.910 14.527 -2.146 1.00 0.00 H new ATOM 0 HE2 TYR A 44 0.332 12.760 0.815 1.00 0.00 H new ATOM 0 HH TYR A 44 1.334 14.723 1.079 1.00 0.00 H new ATOM 631 N PRO A 45 -0.432 9.246 -6.370 1.00 0.00 N ATOM 632 CA PRO A 45 -0.980 8.071 -7.031 1.00 0.00 C ATOM 633 C PRO A 45 0.078 7.060 -7.487 1.00 0.00 C ATOM 634 O PRO A 45 -0.237 5.874 -7.579 1.00 0.00 O ATOM 635 CB PRO A 45 -1.795 8.612 -8.210 1.00 0.00 C ATOM 636 CG PRO A 45 -1.129 9.950 -8.527 1.00 0.00 C ATOM 637 CD PRO A 45 -0.694 10.442 -7.150 1.00 0.00 C ATOM 0 HA PRO A 45 -1.590 7.499 -6.332 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -1.761 7.936 -9.064 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -2.845 8.740 -7.946 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -0.281 9.831 -9.201 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -1.821 10.644 -9.005 1.00 0.00 H new ATOM 0 HD2 PRO A 45 0.197 11.066 -7.221 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -1.472 11.049 -6.687 1.00 0.00 H new ATOM 645 N LYS A 46 1.307 7.500 -7.795 1.00 0.00 N ATOM 646 CA LYS A 46 2.318 6.623 -8.378 1.00 0.00 C ATOM 647 C LYS A 46 2.813 5.634 -7.324 1.00 0.00 C ATOM 648 O LYS A 46 3.256 6.103 -6.256 1.00 0.00 O ATOM 649 CB LYS A 46 3.486 7.435 -8.962 1.00 0.00 C ATOM 650 CG LYS A 46 3.239 7.928 -10.394 1.00 0.00 C ATOM 651 CD LYS A 46 2.070 8.912 -10.477 1.00 0.00 C ATOM 652 CE LYS A 46 1.992 9.553 -11.866 1.00 0.00 C ATOM 653 NZ LYS A 46 0.899 10.538 -11.941 1.00 0.00 N ATOM 654 OXT LYS A 46 2.751 4.417 -7.603 1.00 0.00 O ATOM 0 H LYS A 46 1.619 8.460 -7.648 1.00 0.00 H new ATOM 0 HA LYS A 46 1.866 6.066 -9.199 1.00 0.00 H new ATOM 0 HB2 LYS A 46 3.677 8.294 -8.319 1.00 0.00 H new ATOM 0 HB3 LYS A 46 4.386 6.821 -8.949 1.00 0.00 H new ATOM 0 HG2 LYS A 46 4.142 8.408 -10.771 1.00 0.00 H new ATOM 0 HG3 LYS A 46 3.038 7.074 -11.040 1.00 0.00 H new ATOM 0 HD2 LYS A 46 1.137 8.393 -10.259 1.00 0.00 H new ATOM 0 HD3 LYS A 46 2.188 9.688 -9.720 1.00 0.00 H new ATOM 0 HE2 LYS A 46 2.939 10.040 -12.098 1.00 0.00 H new ATOM 0 HE3 LYS A 46 1.839 8.779 -12.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 0.872 10.955 -12.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -0.007 10.067 -11.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 1.059 11.289 -11.239 1.00 0.00 H new TER 668 LYS A 46