USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 315 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 THR N :NH3+ -139:sc= 0.242 (180deg=-2.08!) USER MOD Single : A 1 THR OG1 : rot 84:sc= 0.258 USER MOD Single : A 2 THR OG1 : rot 170:sc= 0.0137 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0.00761 USER MOD Single : A 12 ASN : amide:sc= 0.89 K(o=0.89,f=0) USER MOD Single : A 14 ASN : amide:sc= 1.65 K(o=1.6,f=-3.8!) USER MOD Single : A 21 THR OG1 : rot 109:sc= 0.988 USER MOD Single : A 28 THR OG1 : rot 76:sc= 1.14 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.022 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -1! X(o=-1!,f=-0.71) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -7.203 -3.382 5.557 1.00 0.00 N ATOM 2 CA THR A 1 -5.796 -2.984 5.775 1.00 0.00 C ATOM 3 C THR A 1 -5.099 -2.765 4.438 1.00 0.00 C ATOM 4 O THR A 1 -5.432 -3.414 3.449 1.00 0.00 O ATOM 5 CB THR A 1 -5.051 -4.077 6.570 1.00 0.00 C ATOM 6 OG1 THR A 1 -5.787 -4.393 7.758 1.00 0.00 O ATOM 7 CG2 THR A 1 -3.644 -3.639 6.951 1.00 0.00 C ATOM 0 H1 THR A 1 -7.812 -2.897 6.247 1.00 0.00 H new ATOM 0 H2 THR A 1 -7.493 -3.118 4.594 1.00 0.00 H new ATOM 0 H3 THR A 1 -7.295 -4.411 5.677 1.00 0.00 H new ATOM 0 HA THR A 1 -5.783 -2.054 6.344 1.00 0.00 H new ATOM 0 HB THR A 1 -4.969 -4.956 5.930 1.00 0.00 H new ATOM 0 HG1 THR A 1 -6.483 -5.049 7.547 1.00 0.00 H new ATOM 0 HG21 THR A 1 -3.153 -4.436 7.509 1.00 0.00 H new ATOM 0 HG22 THR A 1 -3.073 -3.424 6.048 1.00 0.00 H new ATOM 0 HG23 THR A 1 -3.697 -2.743 7.569 1.00 0.00 H new ATOM 17 N THR A 2 -4.169 -1.827 4.404 1.00 0.00 N ATOM 18 CA THR A 2 -3.388 -1.575 3.207 1.00 0.00 C ATOM 19 C THR A 2 -2.339 -2.678 3.014 1.00 0.00 C ATOM 20 O THR A 2 -1.488 -2.898 3.879 1.00 0.00 O ATOM 21 CB THR A 2 -2.687 -0.206 3.287 1.00 0.00 C ATOM 22 OG1 THR A 2 -3.606 0.794 3.762 1.00 0.00 O ATOM 23 CG2 THR A 2 -2.146 0.208 1.930 1.00 0.00 C ATOM 0 H THR A 2 -3.936 -1.226 5.194 1.00 0.00 H new ATOM 0 HA THR A 2 -4.069 -1.571 2.356 1.00 0.00 H new ATOM 0 HB THR A 2 -1.853 -0.295 3.983 1.00 0.00 H new ATOM 0 HG1 THR A 2 -3.116 1.618 3.966 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.656 1.178 2.014 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.426 -0.534 1.584 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.967 0.277 1.217 1.00 0.00 H new ATOM 31 N CYS A 3 -2.413 -3.363 1.885 1.00 0.00 N ATOM 32 CA CYS A 3 -1.498 -4.458 1.576 1.00 0.00 C ATOM 33 C CYS A 3 -0.802 -4.183 0.248 1.00 0.00 C ATOM 34 O CYS A 3 -1.457 -4.007 -0.780 1.00 0.00 O ATOM 35 CB CYS A 3 -2.252 -5.793 1.502 1.00 0.00 C ATOM 36 SG CYS A 3 -3.362 -6.121 2.916 1.00 0.00 S ATOM 0 H CYS A 3 -3.104 -3.180 1.158 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.755 -4.526 2.371 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.839 -5.813 0.584 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.525 -6.602 1.433 1.00 0.00 H new ATOM 41 N CYS A 4 0.518 -4.143 0.269 1.00 0.00 N ATOM 42 CA CYS A 4 1.282 -3.789 -0.916 1.00 0.00 C ATOM 43 C CYS A 4 1.910 -5.029 -1.545 1.00 0.00 C ATOM 44 O CYS A 4 2.064 -6.059 -0.887 1.00 0.00 O ATOM 45 CB CYS A 4 2.365 -2.757 -0.564 1.00 0.00 C ATOM 46 SG CYS A 4 1.718 -1.121 -0.059 1.00 0.00 S ATOM 0 H CYS A 4 1.084 -4.351 1.092 1.00 0.00 H new ATOM 0 HA CYS A 4 0.602 -3.346 -1.644 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.980 -3.155 0.243 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.018 -2.625 -1.427 1.00 0.00 H new ATOM 51 N PRO A 5 2.216 -4.962 -2.850 1.00 0.00 N ATOM 52 CA PRO A 5 2.957 -6.016 -3.547 1.00 0.00 C ATOM 53 C PRO A 5 4.435 -6.020 -3.159 1.00 0.00 C ATOM 54 O PRO A 5 4.783 -5.588 -2.064 1.00 0.00 O ATOM 55 CB PRO A 5 2.790 -5.650 -5.025 1.00 0.00 C ATOM 56 CG PRO A 5 2.535 -4.185 -5.038 1.00 0.00 C ATOM 57 CD PRO A 5 1.834 -3.861 -3.750 1.00 0.00 C ATOM 0 HA PRO A 5 2.590 -7.013 -3.302 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.685 -5.899 -5.596 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.962 -6.198 -5.475 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.469 -3.630 -5.121 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.921 -3.906 -5.894 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.150 -2.895 -3.356 1.00 0.00 H new ATOM 0 HD3 PRO A 5 0.753 -3.812 -3.885 1.00 0.00 H new ATOM 65 N SER A 6 5.279 -6.525 -4.068 1.00 0.00 N ATOM 66 CA SER A 6 6.737 -6.567 -3.887 1.00 0.00 C ATOM 67 C SER A 6 7.257 -5.391 -3.047 1.00 0.00 C ATOM 68 O SER A 6 6.882 -4.240 -3.272 1.00 0.00 O ATOM 69 CB SER A 6 7.418 -6.582 -5.261 1.00 0.00 C ATOM 70 OG SER A 6 8.816 -6.771 -5.146 1.00 0.00 O ATOM 0 H SER A 6 4.968 -6.919 -4.956 1.00 0.00 H new ATOM 0 HA SER A 6 6.980 -7.477 -3.339 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.991 -7.378 -5.871 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.218 -5.643 -5.777 1.00 0.00 H new ATOM 0 HG SER A 6 9.220 -6.777 -6.039 1.00 0.00 H new ATOM 76 N ILE A 7 8.149 -5.716 -2.108 1.00 0.00 N ATOM 77 CA ILE A 7 8.609 -4.800 -1.055 1.00 0.00 C ATOM 78 C ILE A 7 8.962 -3.394 -1.569 1.00 0.00 C ATOM 79 O ILE A 7 8.692 -2.398 -0.891 1.00 0.00 O ATOM 80 CB ILE A 7 9.841 -5.393 -0.329 1.00 0.00 C ATOM 81 CG1 ILE A 7 9.510 -6.765 0.269 1.00 0.00 C ATOM 82 CG2 ILE A 7 10.345 -4.453 0.757 1.00 0.00 C ATOM 83 CD1 ILE A 7 8.404 -6.729 1.300 1.00 0.00 C ATOM 0 H ILE A 7 8.581 -6.639 -2.055 1.00 0.00 H new ATOM 0 HA ILE A 7 7.769 -4.691 -0.369 1.00 0.00 H new ATOM 0 HB ILE A 7 10.633 -5.516 -1.068 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.223 -7.442 -0.535 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.409 -7.178 0.728 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.211 -4.897 1.249 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.630 -3.501 0.310 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.556 -4.288 1.490 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.226 -7.736 1.678 1.00 0.00 H new ATOM 0 HD12 ILE A 7 8.696 -6.078 2.124 1.00 0.00 H new ATOM 0 HD13 ILE A 7 7.492 -6.347 0.842 1.00 0.00 H new ATOM 95 N VAL A 8 9.566 -3.320 -2.755 1.00 0.00 N ATOM 96 CA VAL A 8 9.935 -2.036 -3.365 1.00 0.00 C ATOM 97 C VAL A 8 8.741 -1.073 -3.411 1.00 0.00 C ATOM 98 O VAL A 8 8.900 0.147 -3.290 1.00 0.00 O ATOM 99 CB VAL A 8 10.483 -2.238 -4.799 1.00 0.00 C ATOM 100 CG1 VAL A 8 10.872 -0.908 -5.430 1.00 0.00 C ATOM 101 CG2 VAL A 8 11.671 -3.192 -4.786 1.00 0.00 C ATOM 0 H VAL A 8 9.812 -4.135 -3.316 1.00 0.00 H new ATOM 0 HA VAL A 8 10.715 -1.600 -2.741 1.00 0.00 H new ATOM 0 HB VAL A 8 9.690 -2.678 -5.404 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.253 -1.080 -6.436 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.998 -0.259 -5.480 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.644 -0.431 -4.826 1.00 0.00 H new ATOM 0 HG21 VAL A 8 12.044 -3.323 -5.802 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.462 -2.780 -4.160 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.358 -4.157 -4.387 1.00 0.00 H new ATOM 111 N ALA A 9 7.547 -1.630 -3.560 1.00 0.00 N ATOM 112 CA ALA A 9 6.335 -0.829 -3.608 1.00 0.00 C ATOM 113 C ALA A 9 6.032 -0.212 -2.247 1.00 0.00 C ATOM 114 O ALA A 9 5.658 0.958 -2.163 1.00 0.00 O ATOM 115 CB ALA A 9 5.161 -1.669 -4.081 1.00 0.00 C ATOM 0 H ALA A 9 7.393 -2.634 -3.650 1.00 0.00 H new ATOM 0 HA ALA A 9 6.495 -0.019 -4.320 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.262 -1.054 -4.111 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.369 -2.056 -5.078 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.008 -2.501 -3.393 1.00 0.00 H new ATOM 121 N ARG A 10 6.213 -0.999 -1.183 1.00 0.00 N ATOM 122 CA ARG A 10 5.975 -0.526 0.182 1.00 0.00 C ATOM 123 C ARG A 10 6.890 0.651 0.498 1.00 0.00 C ATOM 124 O ARG A 10 6.479 1.618 1.150 1.00 0.00 O ATOM 125 CB ARG A 10 6.197 -1.661 1.199 1.00 0.00 C ATOM 126 CG ARG A 10 6.198 -1.197 2.652 1.00 0.00 C ATOM 127 CD ARG A 10 6.383 -2.349 3.632 1.00 0.00 C ATOM 128 NE ARG A 10 5.266 -3.294 3.608 1.00 0.00 N ATOM 129 CZ ARG A 10 4.478 -3.545 4.653 1.00 0.00 C ATOM 130 NH1 ARG A 10 4.759 -3.042 5.846 1.00 0.00 N ATOM 131 NH2 ARG A 10 3.436 -4.354 4.521 1.00 0.00 N ATOM 0 H ARG A 10 6.524 -1.969 -1.242 1.00 0.00 H new ATOM 0 HA ARG A 10 4.938 -0.197 0.256 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.417 -2.411 1.068 1.00 0.00 H new ATOM 0 HB3 ARG A 10 7.148 -2.149 0.983 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.996 -0.469 2.797 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.259 -0.688 2.868 1.00 0.00 H new ATOM 0 HD2 ARG A 10 7.306 -2.878 3.395 1.00 0.00 H new ATOM 0 HD3 ARG A 10 6.494 -1.949 4.640 1.00 0.00 H new ATOM 0 HE ARG A 10 5.079 -3.791 2.737 1.00 0.00 H new ATOM 0 HH11 ARG A 10 5.585 -2.457 5.971 1.00 0.00 H new ATOM 0 HH12 ARG A 10 4.149 -3.240 6.639 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.236 -4.785 3.619 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.834 -4.545 5.322 1.00 0.00 H new ATOM 145 N SER A 11 8.129 0.566 0.025 1.00 0.00 N ATOM 146 CA SER A 11 9.096 1.635 0.212 1.00 0.00 C ATOM 147 C SER A 11 8.562 2.944 -0.378 1.00 0.00 C ATOM 148 O SER A 11 8.397 3.937 0.333 1.00 0.00 O ATOM 149 CB SER A 11 10.424 1.260 -0.447 1.00 0.00 C ATOM 150 OG SER A 11 10.795 -0.073 -0.134 1.00 0.00 O ATOM 0 H SER A 11 8.486 -0.237 -0.493 1.00 0.00 H new ATOM 0 HA SER A 11 9.260 1.778 1.280 1.00 0.00 H new ATOM 0 HB2 SER A 11 10.341 1.373 -1.528 1.00 0.00 H new ATOM 0 HB3 SER A 11 11.204 1.945 -0.114 1.00 0.00 H new ATOM 0 HG SER A 11 11.647 -0.286 -0.570 1.00 0.00 H new ATOM 156 N ASN A 12 8.246 2.917 -1.672 1.00 0.00 N ATOM 157 CA ASN A 12 7.763 4.106 -2.375 1.00 0.00 C ATOM 158 C ASN A 12 6.431 4.582 -1.807 1.00 0.00 C ATOM 159 O ASN A 12 6.179 5.786 -1.706 1.00 0.00 O ATOM 160 CB ASN A 12 7.615 3.826 -3.872 1.00 0.00 C ATOM 161 CG ASN A 12 8.951 3.735 -4.583 1.00 0.00 C ATOM 162 OD1 ASN A 12 9.499 4.744 -5.031 1.00 0.00 O ATOM 163 ND2 ASN A 12 9.479 2.525 -4.706 1.00 0.00 N ATOM 0 H ASN A 12 8.316 2.084 -2.256 1.00 0.00 H new ATOM 0 HA ASN A 12 8.502 4.894 -2.230 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.069 2.893 -4.011 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.018 4.615 -4.328 1.00 0.00 H new ATOM 0 HD21 ASN A 12 10.371 2.404 -5.186 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.993 1.715 -4.321 1.00 0.00 H new ATOM 170 N PHE A 13 5.582 3.634 -1.434 1.00 0.00 N ATOM 171 CA PHE A 13 4.297 3.947 -0.828 1.00 0.00 C ATOM 172 C PHE A 13 4.474 4.745 0.465 1.00 0.00 C ATOM 173 O PHE A 13 3.738 5.700 0.717 1.00 0.00 O ATOM 174 CB PHE A 13 3.517 2.658 -0.560 1.00 0.00 C ATOM 175 CG PHE A 13 2.134 2.880 -0.017 1.00 0.00 C ATOM 176 CD1 PHE A 13 1.128 3.375 -0.829 1.00 0.00 C ATOM 177 CD2 PHE A 13 1.840 2.588 1.306 1.00 0.00 C ATOM 178 CE1 PHE A 13 -0.148 3.569 -0.334 1.00 0.00 C ATOM 179 CE2 PHE A 13 0.569 2.782 1.806 1.00 0.00 C ATOM 180 CZ PHE A 13 -0.425 3.275 0.986 1.00 0.00 C ATOM 0 H PHE A 13 5.763 2.636 -1.542 1.00 0.00 H new ATOM 0 HA PHE A 13 3.732 4.566 -1.525 1.00 0.00 H new ATOM 0 HB2 PHE A 13 3.445 2.090 -1.488 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.079 2.046 0.146 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.342 3.612 -1.861 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.615 2.204 1.953 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.926 3.950 -0.979 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.352 2.548 2.838 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.420 3.431 1.377 1.00 0.00 H new ATOM 190 N ASN A 14 5.455 4.371 1.282 1.00 0.00 N ATOM 191 CA ASN A 14 5.712 5.092 2.527 1.00 0.00 C ATOM 192 C ASN A 14 6.314 6.460 2.256 1.00 0.00 C ATOM 193 O ASN A 14 5.971 7.435 2.923 1.00 0.00 O ATOM 194 CB ASN A 14 6.619 4.291 3.458 1.00 0.00 C ATOM 195 CG ASN A 14 5.826 3.363 4.356 1.00 0.00 C ATOM 196 OD1 ASN A 14 5.390 3.762 5.437 1.00 0.00 O ATOM 197 ND2 ASN A 14 5.622 2.128 3.921 1.00 0.00 N ATOM 0 H ASN A 14 6.079 3.583 1.109 1.00 0.00 H new ATOM 0 HA ASN A 14 4.751 5.230 3.023 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.324 3.708 2.865 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.206 4.975 4.070 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.087 1.470 4.487 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.000 1.836 3.020 1.00 0.00 H new ATOM 204 N VAL A 15 7.192 6.535 1.266 1.00 0.00 N ATOM 205 CA VAL A 15 7.785 7.810 0.874 1.00 0.00 C ATOM 206 C VAL A 15 6.708 8.752 0.341 1.00 0.00 C ATOM 207 O VAL A 15 6.765 9.963 0.548 1.00 0.00 O ATOM 208 CB VAL A 15 8.880 7.625 -0.197 1.00 0.00 C ATOM 209 CG1 VAL A 15 9.502 8.963 -0.580 1.00 0.00 C ATOM 210 CG2 VAL A 15 9.943 6.659 0.297 1.00 0.00 C ATOM 0 H VAL A 15 7.510 5.734 0.721 1.00 0.00 H new ATOM 0 HA VAL A 15 8.246 8.242 1.762 1.00 0.00 H new ATOM 0 HB VAL A 15 8.417 7.205 -1.090 1.00 0.00 H new ATOM 0 HG11 VAL A 15 10.271 8.804 -1.336 1.00 0.00 H new ATOM 0 HG12 VAL A 15 8.731 9.622 -0.979 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.950 9.422 0.302 1.00 0.00 H new ATOM 0 HG21 VAL A 15 10.709 6.538 -0.469 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.398 7.052 1.206 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.486 5.692 0.509 1.00 0.00 H new ATOM 220 N CYS A 16 5.719 8.179 -0.336 1.00 0.00 N ATOM 221 CA CYS A 16 4.597 8.947 -0.858 1.00 0.00 C ATOM 222 C CYS A 16 3.769 9.536 0.287 1.00 0.00 C ATOM 223 O CYS A 16 3.261 10.650 0.183 1.00 0.00 O ATOM 224 CB CYS A 16 3.717 8.068 -1.757 1.00 0.00 C ATOM 225 SG CYS A 16 2.388 8.972 -2.623 1.00 0.00 S ATOM 0 H CYS A 16 5.673 7.180 -0.536 1.00 0.00 H new ATOM 0 HA CYS A 16 4.992 9.768 -1.456 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.349 7.578 -2.497 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.269 7.281 -1.150 1.00 0.00 H new ATOM 230 N ARG A 17 3.672 8.802 1.393 1.00 0.00 N ATOM 231 CA ARG A 17 2.879 9.247 2.538 1.00 0.00 C ATOM 232 C ARG A 17 3.682 10.185 3.436 1.00 0.00 C ATOM 233 O ARG A 17 3.144 10.766 4.377 1.00 0.00 O ATOM 234 CB ARG A 17 2.386 8.052 3.363 1.00 0.00 C ATOM 235 CG ARG A 17 1.472 7.102 2.603 1.00 0.00 C ATOM 236 CD ARG A 17 0.870 6.051 3.530 1.00 0.00 C ATOM 237 NE ARG A 17 1.895 5.236 4.190 1.00 0.00 N ATOM 238 CZ ARG A 17 1.642 4.115 4.878 1.00 0.00 C ATOM 239 NH1 ARG A 17 0.404 3.651 4.999 1.00 0.00 N ATOM 240 NH2 ARG A 17 2.633 3.442 5.448 1.00 0.00 N ATOM 0 H ARG A 17 4.130 7.900 1.521 1.00 0.00 H new ATOM 0 HA ARG A 17 2.019 9.787 2.143 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.250 7.495 3.726 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.856 8.424 4.240 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.673 7.668 2.124 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.034 6.610 1.809 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.259 6.544 4.286 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.207 5.402 2.958 1.00 0.00 H new ATOM 0 HE ARG A 17 2.865 5.543 4.121 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.372 4.150 4.564 1.00 0.00 H new ATOM 0 HH12 ARG A 17 0.229 2.796 5.527 1.00 0.00 H new ATOM 0 HH21 ARG A 17 3.592 3.778 5.363 1.00 0.00 H new ATOM 0 HH22 ARG A 17 2.436 2.589 5.971 1.00 0.00 H new ATOM 254 N LEU A 18 4.969 10.330 3.133 1.00 0.00 N ATOM 255 CA LEU A 18 5.866 11.163 3.930 1.00 0.00 C ATOM 256 C LEU A 18 5.395 12.631 3.962 1.00 0.00 C ATOM 257 O LEU A 18 5.281 13.205 5.043 1.00 0.00 O ATOM 258 CB LEU A 18 7.312 11.041 3.407 1.00 0.00 C ATOM 259 CG LEU A 18 8.424 11.592 4.312 1.00 0.00 C ATOM 260 CD1 LEU A 18 8.517 13.109 4.211 1.00 0.00 C ATOM 261 CD2 LEU A 18 8.202 11.163 5.759 1.00 0.00 C ATOM 0 H LEU A 18 5.417 9.878 2.336 1.00 0.00 H new ATOM 0 HA LEU A 18 5.845 10.803 4.959 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.518 9.987 3.219 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.370 11.553 2.447 1.00 0.00 H new ATOM 0 HG LEU A 18 9.371 11.175 3.969 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.313 13.469 4.863 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.735 13.392 3.181 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.569 13.553 4.516 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.000 11.563 6.384 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.242 11.544 6.108 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.205 10.075 5.820 1.00 0.00 H new ATOM 273 N PRO A 19 5.107 13.265 2.799 1.00 0.00 N ATOM 274 CA PRO A 19 4.614 14.650 2.765 1.00 0.00 C ATOM 275 C PRO A 19 3.176 14.766 3.267 1.00 0.00 C ATOM 276 O PRO A 19 2.644 15.864 3.418 1.00 0.00 O ATOM 277 CB PRO A 19 4.690 15.040 1.280 1.00 0.00 C ATOM 278 CG PRO A 19 5.481 13.964 0.621 1.00 0.00 C ATOM 279 CD PRO A 19 5.250 12.728 1.437 1.00 0.00 C ATOM 0 HA PRO A 19 5.203 15.298 3.415 1.00 0.00 H new ATOM 0 HB2 PRO A 19 3.694 15.117 0.844 1.00 0.00 H new ATOM 0 HB3 PRO A 19 5.169 16.011 1.154 1.00 0.00 H new ATOM 0 HG2 PRO A 19 5.159 13.818 -0.410 1.00 0.00 H new ATOM 0 HG3 PRO A 19 6.540 14.220 0.591 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.357 12.192 1.117 1.00 0.00 H new ATOM 0 HD3 PRO A 19 6.084 12.031 1.362 1.00 0.00 H new ATOM 287 N GLY A 20 2.555 13.625 3.529 1.00 0.00 N ATOM 288 CA GLY A 20 1.189 13.623 4.012 1.00 0.00 C ATOM 289 C GLY A 20 0.185 13.335 2.918 1.00 0.00 C ATOM 290 O GLY A 20 -0.992 13.655 3.052 1.00 0.00 O ATOM 0 H GLY A 20 2.972 12.701 3.416 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.087 12.876 4.799 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.965 14.591 4.460 1.00 0.00 H new ATOM 294 N THR A 21 0.650 12.725 1.839 1.00 0.00 N ATOM 295 CA THR A 21 -0.217 12.375 0.723 1.00 0.00 C ATOM 296 C THR A 21 -1.135 11.219 1.119 1.00 0.00 C ATOM 297 O THR A 21 -0.680 10.248 1.731 1.00 0.00 O ATOM 298 CB THR A 21 0.616 11.965 -0.508 1.00 0.00 C ATOM 299 OG1 THR A 21 1.780 12.797 -0.610 1.00 0.00 O ATOM 300 CG2 THR A 21 -0.201 12.078 -1.788 1.00 0.00 C ATOM 0 H THR A 21 1.627 12.461 1.712 1.00 0.00 H new ATOM 0 HA THR A 21 -0.816 13.250 0.469 1.00 0.00 H new ATOM 0 HB THR A 21 0.916 10.925 -0.380 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.577 12.274 -0.381 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.413 11.782 -2.639 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.071 11.424 -1.723 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.531 13.109 -1.919 1.00 0.00 H new ATOM 308 N PRO A 22 -2.439 11.322 0.804 1.00 0.00 N ATOM 309 CA PRO A 22 -3.423 10.279 1.121 1.00 0.00 C ATOM 310 C PRO A 22 -3.024 8.906 0.588 1.00 0.00 C ATOM 311 O PRO A 22 -2.471 8.783 -0.510 1.00 0.00 O ATOM 312 CB PRO A 22 -4.711 10.760 0.440 1.00 0.00 C ATOM 313 CG PRO A 22 -4.296 11.861 -0.478 1.00 0.00 C ATOM 314 CD PRO A 22 -3.065 12.467 0.128 1.00 0.00 C ATOM 0 HA PRO A 22 -3.521 10.147 2.198 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -5.188 9.950 -0.111 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.434 11.115 1.175 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.090 11.478 -1.478 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.087 12.604 -0.578 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.410 12.897 -0.630 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.310 13.266 0.828 1.00 0.00 H new ATOM 322 N GLU A 23 -3.326 7.878 1.368 1.00 0.00 N ATOM 323 CA GLU A 23 -2.953 6.510 1.031 1.00 0.00 C ATOM 324 C GLU A 23 -3.617 6.053 -0.267 1.00 0.00 C ATOM 325 O GLU A 23 -2.993 5.361 -1.067 1.00 0.00 O ATOM 326 CB GLU A 23 -3.333 5.556 2.162 1.00 0.00 C ATOM 327 CG GLU A 23 -2.634 5.850 3.479 1.00 0.00 C ATOM 328 CD GLU A 23 -2.915 4.793 4.524 1.00 0.00 C ATOM 329 OE1 GLU A 23 -2.256 3.732 4.486 1.00 0.00 O ATOM 330 OE2 GLU A 23 -3.793 5.018 5.379 1.00 0.00 O ATOM 0 H GLU A 23 -3.834 7.967 2.248 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.872 6.493 0.891 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.411 5.603 2.316 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.098 4.536 1.858 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.559 5.916 3.311 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -2.958 6.822 3.851 1.00 0.00 H new ATOM 337 N ALA A 24 -4.871 6.448 -0.473 1.00 0.00 N ATOM 338 CA ALA A 24 -5.625 6.037 -1.657 1.00 0.00 C ATOM 339 C ALA A 24 -4.931 6.495 -2.935 1.00 0.00 C ATOM 340 O ALA A 24 -4.743 5.710 -3.874 1.00 0.00 O ATOM 341 CB ALA A 24 -7.047 6.582 -1.606 1.00 0.00 C ATOM 0 H ALA A 24 -5.388 7.053 0.165 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.668 4.948 -1.663 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.590 6.265 -2.496 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.551 6.201 -0.718 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.018 7.671 -1.568 1.00 0.00 H new ATOM 347 N LEU A 25 -4.553 7.768 -2.962 1.00 0.00 N ATOM 348 CA LEU A 25 -3.834 8.343 -4.088 1.00 0.00 C ATOM 349 C LEU A 25 -2.534 7.575 -4.334 1.00 0.00 C ATOM 350 O LEU A 25 -2.295 7.079 -5.437 1.00 0.00 O ATOM 351 CB LEU A 25 -3.543 9.824 -3.802 1.00 0.00 C ATOM 352 CG LEU A 25 -3.499 10.752 -5.023 1.00 0.00 C ATOM 353 CD1 LEU A 25 -3.378 12.204 -4.578 1.00 0.00 C ATOM 354 CD2 LEU A 25 -2.345 10.395 -5.948 1.00 0.00 C ATOM 0 H LEU A 25 -4.737 8.427 -2.205 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.446 8.268 -4.987 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.303 10.196 -3.115 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.586 9.892 -3.285 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.430 10.621 -5.575 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.348 12.852 -5.454 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.237 12.468 -3.961 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.463 12.332 -4.000 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.342 11.071 -6.803 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.403 10.489 -5.408 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.462 9.369 -6.297 1.00 0.00 H new ATOM 366 N CYS A 26 -1.709 7.466 -3.301 1.00 0.00 N ATOM 367 CA CYS A 26 -0.433 6.767 -3.404 1.00 0.00 C ATOM 368 C CYS A 26 -0.602 5.304 -3.828 1.00 0.00 C ATOM 369 O CYS A 26 0.155 4.808 -4.662 1.00 0.00 O ATOM 370 CB CYS A 26 0.310 6.839 -2.073 1.00 0.00 C ATOM 371 SG CYS A 26 0.720 8.532 -1.550 1.00 0.00 S ATOM 0 H CYS A 26 -1.901 7.854 -2.378 1.00 0.00 H new ATOM 0 HA CYS A 26 0.147 7.266 -4.180 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.300 6.368 -1.302 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.230 6.260 -2.150 1.00 0.00 H new ATOM 376 N ALA A 27 -1.603 4.621 -3.273 1.00 0.00 N ATOM 377 CA ALA A 27 -1.831 3.208 -3.577 1.00 0.00 C ATOM 378 C ALA A 27 -2.138 3.008 -5.059 1.00 0.00 C ATOM 379 O ALA A 27 -1.670 2.053 -5.679 1.00 0.00 O ATOM 380 CB ALA A 27 -2.961 2.651 -2.720 1.00 0.00 C ATOM 0 H ALA A 27 -2.268 5.022 -2.612 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.916 2.663 -3.344 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.116 1.599 -2.961 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.700 2.748 -1.666 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.877 3.207 -2.919 1.00 0.00 H new ATOM 386 N THR A 28 -2.898 3.936 -5.625 1.00 0.00 N ATOM 387 CA THR A 28 -3.322 3.838 -7.014 1.00 0.00 C ATOM 388 C THR A 28 -2.222 4.315 -7.968 1.00 0.00 C ATOM 389 O THR A 28 -2.078 3.803 -9.078 1.00 0.00 O ATOM 390 CB THR A 28 -4.603 4.669 -7.237 1.00 0.00 C ATOM 391 OG1 THR A 28 -5.547 4.389 -6.191 1.00 0.00 O ATOM 392 CG2 THR A 28 -5.232 4.359 -8.588 1.00 0.00 C ATOM 0 H THR A 28 -3.234 4.768 -5.141 1.00 0.00 H new ATOM 0 HA THR A 28 -3.527 2.789 -7.228 1.00 0.00 H new ATOM 0 HB THR A 28 -4.332 5.725 -7.220 1.00 0.00 H new ATOM 0 HG1 THR A 28 -5.272 4.848 -5.370 1.00 0.00 H new ATOM 0 HG21 THR A 28 -6.133 4.960 -8.716 1.00 0.00 H new ATOM 0 HG22 THR A 28 -4.523 4.594 -9.382 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.492 3.301 -8.634 1.00 0.00 H new ATOM 400 N TYR A 29 -1.439 5.290 -7.524 1.00 0.00 N ATOM 401 CA TYR A 29 -0.401 5.873 -8.358 1.00 0.00 C ATOM 402 C TYR A 29 0.878 5.044 -8.320 1.00 0.00 C ATOM 403 O TYR A 29 1.512 4.823 -9.348 1.00 0.00 O ATOM 404 CB TYR A 29 -0.111 7.297 -7.898 1.00 0.00 C ATOM 405 CG TYR A 29 -0.208 8.313 -9.013 1.00 0.00 C ATOM 406 CD1 TYR A 29 -1.446 8.755 -9.461 1.00 0.00 C ATOM 407 CD2 TYR A 29 0.932 8.830 -9.616 1.00 0.00 C ATOM 408 CE1 TYR A 29 -1.548 9.686 -10.477 1.00 0.00 C ATOM 409 CE2 TYR A 29 0.839 9.761 -10.633 1.00 0.00 C ATOM 410 CZ TYR A 29 -0.403 10.186 -11.062 1.00 0.00 C ATOM 411 OH TYR A 29 -0.496 11.117 -12.070 1.00 0.00 O ATOM 0 H TYR A 29 -1.505 5.693 -6.589 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.761 5.885 -9.387 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.811 7.566 -7.107 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.889 7.336 -7.465 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.345 8.364 -9.007 1.00 0.00 H new ATOM 0 HD2 TYR A 29 1.905 8.499 -9.285 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.519 10.020 -10.811 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.734 10.155 -11.091 1.00 0.00 H new ATOM 0 HH TYR A 29 0.403 11.365 -12.370 1.00 0.00 H new ATOM 421 N THR A 30 1.256 4.595 -7.133 1.00 0.00 N ATOM 422 CA THR A 30 2.497 3.862 -6.959 1.00 0.00 C ATOM 423 C THR A 30 2.290 2.365 -7.178 1.00 0.00 C ATOM 424 O THR A 30 3.001 1.740 -7.963 1.00 0.00 O ATOM 425 CB THR A 30 3.079 4.103 -5.554 1.00 0.00 C ATOM 426 OG1 THR A 30 3.158 5.514 -5.306 1.00 0.00 O ATOM 427 CG2 THR A 30 4.460 3.487 -5.427 1.00 0.00 C ATOM 0 H THR A 30 0.719 4.726 -6.276 1.00 0.00 H new ATOM 0 HA THR A 30 3.201 4.229 -7.706 1.00 0.00 H new ATOM 0 HB THR A 30 2.423 3.633 -4.821 1.00 0.00 H new ATOM 0 HG1 THR A 30 3.527 5.669 -4.411 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.850 3.671 -4.426 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.397 2.413 -5.600 1.00 0.00 H new ATOM 0 HG23 THR A 30 5.127 3.934 -6.164 1.00 0.00 H new ATOM 435 N GLY A 31 1.314 1.796 -6.491 1.00 0.00 N ATOM 436 CA GLY A 31 1.052 0.380 -6.633 1.00 0.00 C ATOM 437 C GLY A 31 0.888 -0.321 -5.304 1.00 0.00 C ATOM 438 O GLY A 31 1.842 -0.866 -4.756 1.00 0.00 O ATOM 0 H GLY A 31 0.700 2.286 -5.840 1.00 0.00 H new ATOM 0 HA2 GLY A 31 0.149 0.240 -7.226 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.870 -0.083 -7.184 1.00 0.00 H new ATOM 442 N CYS A 32 -0.328 -0.291 -4.785 1.00 0.00 N ATOM 443 CA CYS A 32 -0.663 -0.964 -3.540 1.00 0.00 C ATOM 444 C CYS A 32 -2.179 -1.046 -3.436 1.00 0.00 C ATOM 445 O CYS A 32 -2.878 -0.271 -4.090 1.00 0.00 O ATOM 446 CB CYS A 32 -0.079 -0.200 -2.346 1.00 0.00 C ATOM 447 SG CYS A 32 -0.192 -1.081 -0.757 1.00 0.00 S ATOM 0 H CYS A 32 -1.112 0.201 -5.215 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.237 -1.967 -3.530 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.968 0.022 -2.550 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.595 0.756 -2.255 1.00 0.00 H new ATOM 452 N ILE A 33 -2.699 -1.975 -2.646 1.00 0.00 N ATOM 453 CA ILE A 33 -4.145 -2.141 -2.551 1.00 0.00 C ATOM 454 C ILE A 33 -4.625 -1.966 -1.115 1.00 0.00 C ATOM 455 O ILE A 33 -3.915 -2.284 -0.159 1.00 0.00 O ATOM 456 CB ILE A 33 -4.615 -3.515 -3.089 1.00 0.00 C ATOM 457 CG1 ILE A 33 -3.990 -4.655 -2.285 1.00 0.00 C ATOM 458 CG2 ILE A 33 -4.275 -3.662 -4.569 1.00 0.00 C ATOM 459 CD1 ILE A 33 -4.495 -6.025 -2.675 1.00 0.00 C ATOM 0 H ILE A 33 -2.153 -2.616 -2.070 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.585 -1.364 -3.176 1.00 0.00 H new ATOM 0 HB ILE A 33 -5.698 -3.567 -2.977 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.908 -4.627 -2.413 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.190 -4.492 -1.226 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -4.614 -4.635 -4.925 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -4.771 -2.874 -5.136 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -3.196 -3.582 -4.704 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -4.006 -6.781 -2.061 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -5.573 -6.073 -2.520 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -4.271 -6.210 -3.726 1.00 0.00 H new ATOM 471 N ILE A 34 -5.831 -1.444 -0.972 1.00 0.00 N ATOM 472 CA ILE A 34 -6.411 -1.201 0.336 1.00 0.00 C ATOM 473 C ILE A 34 -7.728 -1.952 0.480 1.00 0.00 C ATOM 474 O ILE A 34 -8.728 -1.594 -0.137 1.00 0.00 O ATOM 475 CB ILE A 34 -6.654 0.307 0.571 1.00 0.00 C ATOM 476 CG1 ILE A 34 -5.343 1.079 0.421 1.00 0.00 C ATOM 477 CG2 ILE A 34 -7.257 0.545 1.948 1.00 0.00 C ATOM 478 CD1 ILE A 34 -5.500 2.582 0.494 1.00 0.00 C ATOM 0 H ILE A 34 -6.431 -1.179 -1.753 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.702 -1.560 1.082 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.361 0.666 -0.177 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.653 0.758 1.202 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.887 0.818 -0.534 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.420 1.613 2.094 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -8.208 0.018 2.025 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.575 0.174 2.713 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.525 3.056 0.379 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.163 2.918 -0.303 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.925 2.857 1.459 1.00 0.00 H new ATOM 490 N ILE A 35 -7.716 -3.010 1.277 1.00 0.00 N ATOM 491 CA ILE A 35 -8.935 -3.758 1.552 1.00 0.00 C ATOM 492 C ILE A 35 -9.684 -3.134 2.726 1.00 0.00 C ATOM 493 O ILE A 35 -9.061 -2.596 3.649 1.00 0.00 O ATOM 494 CB ILE A 35 -8.655 -5.255 1.827 1.00 0.00 C ATOM 495 CG1 ILE A 35 -7.668 -5.427 2.986 1.00 0.00 C ATOM 496 CG2 ILE A 35 -8.136 -5.926 0.564 1.00 0.00 C ATOM 497 CD1 ILE A 35 -7.318 -6.865 3.304 1.00 0.00 C ATOM 0 H ILE A 35 -6.882 -3.369 1.742 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.556 -3.705 0.658 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.589 -5.736 2.119 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.751 -4.887 2.749 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -8.090 -4.963 3.878 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -7.941 -6.979 0.765 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.881 -5.840 -0.227 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.213 -5.440 0.247 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.615 -6.893 4.136 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -8.223 -7.408 3.576 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.864 -7.331 2.429 1.00 0.00 H new ATOM 509 N PRO A 36 -11.029 -3.189 2.695 1.00 0.00 N ATOM 510 CA PRO A 36 -11.888 -2.513 3.683 1.00 0.00 C ATOM 511 C PRO A 36 -11.630 -2.975 5.111 1.00 0.00 C ATOM 512 O PRO A 36 -11.634 -2.173 6.046 1.00 0.00 O ATOM 513 CB PRO A 36 -13.310 -2.899 3.255 1.00 0.00 C ATOM 514 CG PRO A 36 -13.189 -3.309 1.828 1.00 0.00 C ATOM 515 CD PRO A 36 -11.823 -3.913 1.688 1.00 0.00 C ATOM 0 HA PRO A 36 -11.703 -1.439 3.695 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.699 -3.713 3.867 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.997 -2.060 3.367 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.963 -4.028 1.561 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.307 -2.453 1.164 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.836 -4.986 1.881 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.423 -3.774 0.684 1.00 0.00 H new ATOM 523 N GLY A 37 -11.408 -4.269 5.269 1.00 0.00 N ATOM 524 CA GLY A 37 -11.162 -4.833 6.577 1.00 0.00 C ATOM 525 C GLY A 37 -10.211 -6.007 6.499 1.00 0.00 C ATOM 526 O GLY A 37 -9.797 -6.384 5.401 1.00 0.00 O ATOM 0 H GLY A 37 -11.394 -4.945 4.505 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.746 -4.068 7.233 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -12.105 -5.155 7.020 1.00 0.00 H new ATOM 530 N ALA A 38 -9.863 -6.565 7.662 1.00 0.00 N ATOM 531 CA ALA A 38 -8.959 -7.709 7.767 1.00 0.00 C ATOM 532 C ALA A 38 -7.516 -7.294 7.512 1.00 0.00 C ATOM 533 O ALA A 38 -7.228 -6.441 6.669 1.00 0.00 O ATOM 534 CB ALA A 38 -9.365 -8.845 6.832 1.00 0.00 C ATOM 0 H ALA A 38 -10.205 -6.231 8.563 1.00 0.00 H new ATOM 0 HA ALA A 38 -9.035 -8.082 8.789 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -8.666 -9.674 6.942 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -10.371 -9.182 7.084 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -9.348 -8.491 5.801 1.00 0.00 H new ATOM 540 N THR A 39 -6.619 -7.879 8.280 1.00 0.00 N ATOM 541 CA THR A 39 -5.201 -7.618 8.128 1.00 0.00 C ATOM 542 C THR A 39 -4.650 -8.359 6.908 1.00 0.00 C ATOM 543 O THR A 39 -5.337 -9.195 6.320 1.00 0.00 O ATOM 544 CB THR A 39 -4.437 -8.042 9.398 1.00 0.00 C ATOM 545 OG1 THR A 39 -5.310 -7.947 10.532 1.00 0.00 O ATOM 546 CG2 THR A 39 -3.229 -7.147 9.625 1.00 0.00 C ATOM 0 H THR A 39 -6.849 -8.542 9.020 1.00 0.00 H new ATOM 0 HA THR A 39 -5.062 -6.547 7.978 1.00 0.00 H new ATOM 0 HB THR A 39 -4.095 -9.069 9.270 1.00 0.00 H new ATOM 0 HG1 THR A 39 -4.827 -8.218 11.340 1.00 0.00 H new ATOM 0 HG21 THR A 39 -2.705 -7.465 10.527 1.00 0.00 H new ATOM 0 HG22 THR A 39 -2.557 -7.219 8.770 1.00 0.00 H new ATOM 0 HG23 THR A 39 -3.558 -6.114 9.741 1.00 0.00 H new ATOM 554 N CYS A 40 -3.424 -8.040 6.523 1.00 0.00 N ATOM 555 CA CYS A 40 -2.795 -8.681 5.378 1.00 0.00 C ATOM 556 C CYS A 40 -2.220 -10.035 5.789 1.00 0.00 C ATOM 557 O CYS A 40 -1.343 -10.102 6.653 1.00 0.00 O ATOM 558 CB CYS A 40 -1.673 -7.796 4.822 1.00 0.00 C ATOM 559 SG CYS A 40 -2.147 -6.056 4.543 1.00 0.00 S ATOM 0 H CYS A 40 -2.844 -7.341 6.987 1.00 0.00 H new ATOM 0 HA CYS A 40 -3.549 -8.827 4.605 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.830 -7.823 5.513 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.326 -8.220 3.880 1.00 0.00 H new ATOM 564 N PRO A 41 -2.721 -11.134 5.197 1.00 0.00 N ATOM 565 CA PRO A 41 -2.210 -12.480 5.474 1.00 0.00 C ATOM 566 C PRO A 41 -0.745 -12.617 5.078 1.00 0.00 C ATOM 567 O PRO A 41 -0.267 -11.897 4.205 1.00 0.00 O ATOM 568 CB PRO A 41 -3.088 -13.395 4.611 1.00 0.00 C ATOM 569 CG PRO A 41 -3.680 -12.505 3.574 1.00 0.00 C ATOM 570 CD PRO A 41 -3.824 -11.157 4.223 1.00 0.00 C ATOM 0 HA PRO A 41 -2.253 -12.723 6.536 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.499 -14.191 4.156 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.864 -13.874 5.208 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -3.038 -12.449 2.695 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.646 -12.883 3.240 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.737 -10.349 3.497 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.793 -11.045 4.709 1.00 0.00 H new ATOM 578 N GLY A 42 -0.046 -13.553 5.714 1.00 0.00 N ATOM 579 CA GLY A 42 1.366 -13.764 5.436 1.00 0.00 C ATOM 580 C GLY A 42 1.635 -14.090 3.981 1.00 0.00 C ATOM 581 O GLY A 42 2.737 -13.868 3.482 1.00 0.00 O ATOM 0 H GLY A 42 -0.436 -14.174 6.423 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.924 -12.869 5.712 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.737 -14.577 6.060 1.00 0.00 H new ATOM 585 N ASP A 43 0.619 -14.612 3.305 1.00 0.00 N ATOM 586 CA ASP A 43 0.715 -14.940 1.886 1.00 0.00 C ATOM 587 C ASP A 43 0.986 -13.690 1.049 1.00 0.00 C ATOM 588 O ASP A 43 1.779 -13.717 0.112 1.00 0.00 O ATOM 589 CB ASP A 43 -0.578 -15.615 1.430 1.00 0.00 C ATOM 590 CG ASP A 43 -0.592 -15.910 -0.057 1.00 0.00 C ATOM 591 OD1 ASP A 43 0.004 -16.927 -0.465 1.00 0.00 O ATOM 592 OD2 ASP A 43 -1.211 -15.134 -0.813 1.00 0.00 O ATOM 0 H ASP A 43 -0.289 -14.819 3.720 1.00 0.00 H new ATOM 0 HA ASP A 43 1.551 -15.624 1.742 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.711 -16.545 1.982 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -1.424 -14.974 1.677 1.00 0.00 H new ATOM 597 N TYR A 44 0.354 -12.585 1.420 1.00 0.00 N ATOM 598 CA TYR A 44 0.478 -11.350 0.661 1.00 0.00 C ATOM 599 C TYR A 44 0.859 -10.201 1.592 1.00 0.00 C ATOM 600 O TYR A 44 0.435 -9.060 1.415 1.00 0.00 O ATOM 601 CB TYR A 44 -0.839 -11.054 -0.071 1.00 0.00 C ATOM 602 CG TYR A 44 -0.751 -9.922 -1.080 1.00 0.00 C ATOM 603 CD1 TYR A 44 0.113 -10.001 -2.166 1.00 0.00 C ATOM 604 CD2 TYR A 44 -1.521 -8.771 -0.941 1.00 0.00 C ATOM 605 CE1 TYR A 44 0.203 -8.974 -3.085 1.00 0.00 C ATOM 606 CE2 TYR A 44 -1.436 -7.740 -1.856 1.00 0.00 C ATOM 607 CZ TYR A 44 -0.571 -7.845 -2.926 1.00 0.00 C ATOM 608 OH TYR A 44 -0.481 -6.817 -3.838 1.00 0.00 O ATOM 0 H TYR A 44 -0.248 -12.519 2.240 1.00 0.00 H new ATOM 0 HA TYR A 44 1.267 -11.460 -0.083 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.167 -11.958 -0.584 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.604 -10.810 0.666 1.00 0.00 H new ATOM 0 HD1 TYR A 44 0.725 -10.882 -2.293 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -2.197 -8.683 -0.103 1.00 0.00 H new ATOM 0 HE1 TYR A 44 0.877 -9.055 -3.925 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -2.044 -6.856 -1.735 1.00 0.00 H new ATOM 0 HH TYR A 44 -1.094 -6.097 -3.581 1.00 0.00 H new ATOM 618 N ALA A 45 1.671 -10.509 2.591 1.00 0.00 N ATOM 619 CA ALA A 45 2.131 -9.487 3.513 1.00 0.00 C ATOM 620 C ALA A 45 3.448 -8.900 3.033 1.00 0.00 C ATOM 621 O ALA A 45 4.523 -9.340 3.436 1.00 0.00 O ATOM 622 CB ALA A 45 2.279 -10.049 4.921 1.00 0.00 C ATOM 0 H ALA A 45 2.021 -11.448 2.782 1.00 0.00 H new ATOM 0 HA ALA A 45 1.384 -8.694 3.544 1.00 0.00 H new ATOM 0 HB1 ALA A 45 2.625 -9.263 5.592 1.00 0.00 H new ATOM 0 HB2 ALA A 45 1.315 -10.423 5.267 1.00 0.00 H new ATOM 0 HB3 ALA A 45 3.003 -10.864 4.913 1.00 0.00 H new ATOM 628 N ASN A 46 3.347 -7.921 2.153 1.00 0.00 N ATOM 629 CA ASN A 46 4.505 -7.208 1.635 1.00 0.00 C ATOM 630 C ASN A 46 4.256 -5.714 1.744 1.00 0.00 C ATOM 631 O ASN A 46 5.209 -4.932 1.577 1.00 0.00 O ATOM 632 CB ASN A 46 4.790 -7.593 0.178 1.00 0.00 C ATOM 633 CG ASN A 46 5.740 -8.775 0.030 1.00 0.00 C ATOM 634 OD1 ASN A 46 6.460 -8.885 -0.962 1.00 0.00 O ATOM 635 ND2 ASN A 46 5.759 -9.660 1.013 1.00 0.00 N ATOM 636 OXT ASN A 46 3.102 -5.331 2.049 1.00 0.00 O ATOM 0 H ASN A 46 2.458 -7.595 1.775 1.00 0.00 H new ATOM 0 HA ASN A 46 5.379 -7.482 2.225 1.00 0.00 H new ATOM 0 HB2 ASN A 46 3.848 -7.831 -0.316 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.213 -6.732 -0.340 1.00 0.00 H new ATOM 0 HD21 ASN A 46 6.384 -10.464 0.963 1.00 0.00 H new ATOM 0 HD22 ASN A 46 5.149 -9.538 1.821 1.00 0.00 H new