USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=17 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+ 139:sc= 1.19 (180deg=0.301) USER MOD Set 1.2: A 44 TYR OH : rot 180:sc= 0.213 USER MOD Single : A 1 LYS N :NH3+ -177:sc= 1.71 (180deg=1.68) USER MOD Single : A 1 LYS NZ :NH3+ 177:sc= 1.05 (180deg=1.03) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0.406 K(o=0.41,f=-3.7!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0118 USER MOD Single : A 11 ASN : amide:sc= -0.535 X(o=-0.54,f=-0.64) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.0591 USER MOD Single : A 14 ASN : amide:sc= -0.673 K(o=-0.67,f=-1.3) USER MOD Single : A 19 THR OG1 : rot 7:sc= 1.12 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -165:sc= 0.408 (180deg=0.335) USER MOD Single : A 30 SER OG : rot -85:sc= 1.26 USER MOD Single : A 36 SER OG : rot -26:sc= 0.0936 USER MOD Single : A 38 SER OG : rot 180:sc= 0.00886 USER MOD Single : A 39 THR OG1 : rot -87:sc= 0.106 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 159:sc= 0.146 (180deg=-0.152) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.016 1.107 -0.645 1.00 0.00 N ATOM 2 CA LYS A 1 1.171 0.721 -1.471 1.00 0.00 C ATOM 3 C LYS A 1 2.274 1.780 -1.362 1.00 0.00 C ATOM 4 O LYS A 1 2.228 2.606 -0.449 1.00 0.00 O ATOM 5 CB LYS A 1 0.733 0.430 -2.919 1.00 0.00 C ATOM 6 CG LYS A 1 0.205 1.681 -3.632 1.00 0.00 C ATOM 7 CD LYS A 1 -0.149 1.418 -5.099 1.00 0.00 C ATOM 8 CE LYS A 1 -0.501 2.728 -5.822 1.00 0.00 C ATOM 9 NZ LYS A 1 0.678 3.592 -6.033 1.00 0.00 N ATOM 0 H1 LYS A 1 -0.705 0.359 -0.685 1.00 0.00 H new ATOM 0 H2 LYS A 1 0.322 1.240 0.340 1.00 0.00 H new ATOM 0 H3 LYS A 1 -0.387 1.996 -1.005 1.00 0.00 H new ATOM 0 HA LYS A 1 1.597 -0.210 -1.096 1.00 0.00 H new ATOM 0 HB2 LYS A 1 1.578 0.026 -3.477 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -0.042 -0.337 -2.914 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -0.678 2.047 -3.109 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.956 2.469 -3.579 1.00 0.00 H new ATOM 0 HD2 LYS A 1 0.691 0.936 -5.599 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -0.992 0.729 -5.156 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -0.955 2.497 -6.786 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.246 3.271 -5.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 0.397 4.438 -6.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 1.068 3.878 -5.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 1.401 3.069 -6.567 1.00 0.00 H new ATOM 25 N SER A 2 3.243 1.775 -2.288 1.00 0.00 N ATOM 26 CA SER A 2 4.256 2.815 -2.390 1.00 0.00 C ATOM 27 C SER A 2 3.683 4.021 -3.134 1.00 0.00 C ATOM 28 O SER A 2 2.933 3.857 -4.096 1.00 0.00 O ATOM 29 CB SER A 2 5.504 2.273 -3.092 1.00 0.00 C ATOM 30 OG SER A 2 5.949 1.090 -2.463 1.00 0.00 O ATOM 0 H SER A 2 3.340 1.040 -2.989 1.00 0.00 H new ATOM 0 HA SER A 2 4.548 3.135 -1.390 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.281 2.073 -4.140 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.295 3.023 -3.071 1.00 0.00 H new ATOM 0 HG SER A 2 6.746 0.754 -2.924 1.00 0.00 H new ATOM 36 N CYS A 3 4.024 5.226 -2.667 1.00 0.00 N ATOM 37 CA CYS A 3 3.247 6.434 -2.882 1.00 0.00 C ATOM 38 C CYS A 3 4.159 7.592 -3.270 1.00 0.00 C ATOM 39 O CYS A 3 4.822 8.149 -2.402 1.00 0.00 O ATOM 40 CB CYS A 3 2.514 6.745 -1.568 1.00 0.00 C ATOM 41 SG CYS A 3 1.278 5.530 -1.044 1.00 0.00 S ATOM 0 H CYS A 3 4.869 5.384 -2.117 1.00 0.00 H new ATOM 0 HA CYS A 3 2.535 6.292 -3.695 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.256 6.844 -0.776 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.023 7.713 -1.669 1.00 0.00 H new ATOM 46 N CYS A 4 4.171 7.968 -4.555 1.00 0.00 N ATOM 47 CA CYS A 4 4.944 9.089 -5.081 1.00 0.00 C ATOM 48 C CYS A 4 4.016 10.133 -5.706 1.00 0.00 C ATOM 49 O CYS A 4 2.977 9.769 -6.255 1.00 0.00 O ATOM 50 CB CYS A 4 5.934 8.598 -6.139 1.00 0.00 C ATOM 51 SG CYS A 4 7.335 7.631 -5.531 1.00 0.00 S ATOM 0 H CYS A 4 3.628 7.486 -5.272 1.00 0.00 H new ATOM 0 HA CYS A 4 5.490 9.543 -4.254 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.389 7.994 -6.864 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.322 9.465 -6.674 1.00 0.00 H new ATOM 56 N PRO A 5 4.393 11.424 -5.660 1.00 0.00 N ATOM 57 CA PRO A 5 3.632 12.513 -6.256 1.00 0.00 C ATOM 58 C PRO A 5 3.522 12.373 -7.775 1.00 0.00 C ATOM 59 O PRO A 5 2.463 12.638 -8.339 1.00 0.00 O ATOM 60 CB PRO A 5 4.364 13.799 -5.856 1.00 0.00 C ATOM 61 CG PRO A 5 5.799 13.343 -5.597 1.00 0.00 C ATOM 62 CD PRO A 5 5.609 11.935 -5.040 1.00 0.00 C ATOM 0 HA PRO A 5 2.603 12.514 -5.898 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.320 14.546 -6.648 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.922 14.250 -4.967 1.00 0.00 H new ATOM 0 HG2 PRO A 5 6.394 13.340 -6.510 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.309 13.994 -4.887 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.464 11.302 -5.277 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.517 11.953 -3.954 1.00 0.00 H new ATOM 70 N ASN A 6 4.620 11.989 -8.436 1.00 0.00 N ATOM 71 CA ASN A 6 4.713 11.938 -9.889 1.00 0.00 C ATOM 72 C ASN A 6 5.716 10.876 -10.328 1.00 0.00 C ATOM 73 O ASN A 6 6.448 10.312 -9.514 1.00 0.00 O ATOM 74 CB ASN A 6 5.056 13.319 -10.459 1.00 0.00 C ATOM 75 CG ASN A 6 6.286 13.895 -9.776 1.00 0.00 C ATOM 76 OD1 ASN A 6 7.414 13.560 -10.128 1.00 0.00 O ATOM 77 ND2 ASN A 6 6.055 14.737 -8.771 1.00 0.00 N ATOM 0 H ASN A 6 5.478 11.702 -7.965 1.00 0.00 H new ATOM 0 HA ASN A 6 3.741 11.653 -10.291 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.233 13.241 -11.532 1.00 0.00 H new ATOM 0 HB3 ASN A 6 4.210 13.993 -10.324 1.00 0.00 H new ATOM 0 HD21 ASN A 6 6.836 15.138 -8.252 1.00 0.00 H new ATOM 0 HD22 ASN A 6 5.097 14.981 -8.520 1.00 0.00 H new ATOM 84 N THR A 7 5.733 10.619 -11.639 1.00 0.00 N ATOM 85 CA THR A 7 6.588 9.627 -12.267 1.00 0.00 C ATOM 86 C THR A 7 8.061 9.992 -12.079 1.00 0.00 C ATOM 87 O THR A 7 8.877 9.110 -11.835 1.00 0.00 O ATOM 88 CB THR A 7 6.212 9.479 -13.749 1.00 0.00 C ATOM 89 OG1 THR A 7 4.834 9.179 -13.858 1.00 0.00 O ATOM 90 CG2 THR A 7 7.001 8.349 -14.419 1.00 0.00 C ATOM 0 H THR A 7 5.135 11.111 -12.303 1.00 0.00 H new ATOM 0 HA THR A 7 6.436 8.660 -11.787 1.00 0.00 H new ATOM 0 HB THR A 7 6.449 10.420 -14.246 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.593 9.086 -14.803 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.709 8.273 -15.467 1.00 0.00 H new ATOM 0 HG22 THR A 7 8.068 8.562 -14.354 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.788 7.407 -13.914 1.00 0.00 H new ATOM 98 N THR A 8 8.409 11.281 -12.163 1.00 0.00 N ATOM 99 CA THR A 8 9.785 11.728 -11.983 1.00 0.00 C ATOM 100 C THR A 8 10.283 11.401 -10.570 1.00 0.00 C ATOM 101 O THR A 8 11.428 10.996 -10.383 1.00 0.00 O ATOM 102 CB THR A 8 9.913 13.221 -12.316 1.00 0.00 C ATOM 103 OG1 THR A 8 9.104 13.540 -13.431 1.00 0.00 O ATOM 104 CG2 THR A 8 11.368 13.559 -12.654 1.00 0.00 C ATOM 0 H THR A 8 7.748 12.033 -12.356 1.00 0.00 H new ATOM 0 HA THR A 8 10.426 11.186 -12.678 1.00 0.00 H new ATOM 0 HB THR A 8 9.591 13.797 -11.449 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.190 14.495 -13.635 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.450 14.620 -12.889 1.00 0.00 H new ATOM 0 HG22 THR A 8 12.003 13.327 -11.799 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.688 12.971 -13.514 1.00 0.00 H new ATOM 112 N GLY A 9 9.397 11.540 -9.580 1.00 0.00 N ATOM 113 CA GLY A 9 9.668 11.188 -8.199 1.00 0.00 C ATOM 114 C GLY A 9 9.807 9.682 -8.018 1.00 0.00 C ATOM 115 O GLY A 9 10.718 9.232 -7.334 1.00 0.00 O ATOM 0 H GLY A 9 8.457 11.908 -9.727 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.584 11.680 -7.871 1.00 0.00 H new ATOM 0 HA3 GLY A 9 8.863 11.558 -7.564 1.00 0.00 H new ATOM 119 N ARG A 10 8.926 8.896 -8.645 1.00 0.00 N ATOM 120 CA ARG A 10 9.052 7.453 -8.724 1.00 0.00 C ATOM 121 C ARG A 10 10.411 7.067 -9.303 1.00 0.00 C ATOM 122 O ARG A 10 11.054 6.165 -8.780 1.00 0.00 O ATOM 123 CB ARG A 10 7.857 6.908 -9.521 1.00 0.00 C ATOM 124 CG ARG A 10 7.859 5.392 -9.708 1.00 0.00 C ATOM 125 CD ARG A 10 7.943 4.647 -8.377 1.00 0.00 C ATOM 126 NE ARG A 10 6.770 4.891 -7.533 1.00 0.00 N ATOM 127 CZ ARG A 10 6.670 4.521 -6.247 1.00 0.00 C ATOM 128 NH1 ARG A 10 7.675 3.874 -5.643 1.00 0.00 N ATOM 129 NH2 ARG A 10 5.562 4.813 -5.559 1.00 0.00 N ATOM 0 H ARG A 10 8.097 9.258 -9.116 1.00 0.00 H new ATOM 0 HA ARG A 10 9.022 6.998 -7.734 1.00 0.00 H new ATOM 0 HB2 ARG A 10 6.936 7.198 -9.015 1.00 0.00 H new ATOM 0 HB3 ARG A 10 7.844 7.382 -10.502 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.953 5.091 -10.234 1.00 0.00 H new ATOM 0 HG3 ARG A 10 8.703 5.106 -10.336 1.00 0.00 H new ATOM 0 HD2 ARG A 10 8.037 3.578 -8.566 1.00 0.00 H new ATOM 0 HD3 ARG A 10 8.843 4.957 -7.845 1.00 0.00 H new ATOM 0 HE ARG A 10 5.976 5.375 -7.952 1.00 0.00 H new ATOM 0 HH11 ARG A 10 8.527 3.658 -6.161 1.00 0.00 H new ATOM 0 HH12 ARG A 10 7.589 3.597 -4.665 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.798 5.315 -6.012 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.480 4.534 -4.581 1.00 0.00 H new ATOM 143 N ASN A 11 10.879 7.776 -10.332 1.00 0.00 N ATOM 144 CA ASN A 11 12.150 7.477 -10.975 1.00 0.00 C ATOM 145 C ASN A 11 13.308 7.740 -10.018 1.00 0.00 C ATOM 146 O ASN A 11 14.202 6.903 -9.909 1.00 0.00 O ATOM 147 CB ASN A 11 12.336 8.305 -12.251 1.00 0.00 C ATOM 148 CG ASN A 11 11.237 8.095 -13.288 1.00 0.00 C ATOM 149 OD1 ASN A 11 10.618 7.036 -13.355 1.00 0.00 O ATOM 150 ND2 ASN A 11 10.987 9.128 -14.093 1.00 0.00 N ATOM 0 H ASN A 11 10.385 8.571 -10.739 1.00 0.00 H new ATOM 0 HA ASN A 11 12.142 6.422 -11.247 1.00 0.00 H new ATOM 0 HB2 ASN A 11 12.374 9.361 -11.985 1.00 0.00 H new ATOM 0 HB3 ASN A 11 13.298 8.054 -12.699 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.256 9.058 -14.801 1.00 0.00 H new ATOM 0 HD22 ASN A 11 11.527 9.989 -14.001 1.00 0.00 H new ATOM 157 N ILE A 12 13.312 8.891 -9.331 1.00 0.00 N ATOM 158 CA ILE A 12 14.422 9.234 -8.452 1.00 0.00 C ATOM 159 C ILE A 12 14.428 8.307 -7.233 1.00 0.00 C ATOM 160 O ILE A 12 15.468 7.760 -6.870 1.00 0.00 O ATOM 161 CB ILE A 12 14.402 10.730 -8.088 1.00 0.00 C ATOM 162 CG1 ILE A 12 15.827 11.307 -8.044 1.00 0.00 C ATOM 163 CG2 ILE A 12 13.664 11.041 -6.783 1.00 0.00 C ATOM 164 CD1 ILE A 12 16.796 10.530 -7.142 1.00 0.00 C ATOM 0 H ILE A 12 12.567 9.587 -9.370 1.00 0.00 H new ATOM 0 HA ILE A 12 15.364 9.074 -8.976 1.00 0.00 H new ATOM 0 HB ILE A 12 13.837 11.216 -8.884 1.00 0.00 H new ATOM 0 HG12 ILE A 12 16.229 11.328 -9.057 1.00 0.00 H new ATOM 0 HG13 ILE A 12 15.778 12.340 -7.700 1.00 0.00 H new ATOM 0 HG21 ILE A 12 13.693 12.114 -6.595 1.00 0.00 H new ATOM 0 HG22 ILE A 12 12.627 10.715 -6.865 1.00 0.00 H new ATOM 0 HG23 ILE A 12 14.145 10.515 -5.959 1.00 0.00 H new ATOM 0 HD11 ILE A 12 17.777 11.004 -7.169 1.00 0.00 H new ATOM 0 HD12 ILE A 12 16.420 10.531 -6.119 1.00 0.00 H new ATOM 0 HD13 ILE A 12 16.879 9.503 -7.497 1.00 0.00 H new ATOM 176 N TYR A 13 13.252 8.103 -6.629 1.00 0.00 N ATOM 177 CA TYR A 13 13.031 7.152 -5.563 1.00 0.00 C ATOM 178 C TYR A 13 13.603 5.798 -5.952 1.00 0.00 C ATOM 179 O TYR A 13 14.321 5.174 -5.177 1.00 0.00 O ATOM 180 CB TYR A 13 11.525 7.052 -5.315 1.00 0.00 C ATOM 181 CG TYR A 13 11.127 6.054 -4.257 1.00 0.00 C ATOM 182 CD1 TYR A 13 11.170 6.427 -2.906 1.00 0.00 C ATOM 183 CD2 TYR A 13 10.655 4.781 -4.621 1.00 0.00 C ATOM 184 CE1 TYR A 13 10.726 5.540 -1.915 1.00 0.00 C ATOM 185 CE2 TYR A 13 10.220 3.888 -3.629 1.00 0.00 C ATOM 186 CZ TYR A 13 10.286 4.254 -2.272 1.00 0.00 C ATOM 187 OH TYR A 13 9.923 3.362 -1.307 1.00 0.00 O ATOM 0 H TYR A 13 12.409 8.617 -6.885 1.00 0.00 H new ATOM 0 HA TYR A 13 13.531 7.479 -4.651 1.00 0.00 H new ATOM 0 HB2 TYR A 13 11.152 8.035 -5.027 1.00 0.00 H new ATOM 0 HB3 TYR A 13 11.033 6.785 -6.250 1.00 0.00 H new ATOM 0 HD1 TYR A 13 11.546 7.400 -2.628 1.00 0.00 H new ATOM 0 HD2 TYR A 13 10.627 4.491 -5.661 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.722 5.845 -0.879 1.00 0.00 H new ATOM 0 HE2 TYR A 13 9.834 2.919 -3.908 1.00 0.00 H new ATOM 0 HH TYR A 13 9.643 2.522 -1.727 1.00 0.00 H new ATOM 197 N ASN A 14 13.297 5.365 -7.175 1.00 0.00 N ATOM 198 CA ASN A 14 13.751 4.097 -7.688 1.00 0.00 C ATOM 199 C ASN A 14 15.260 4.065 -7.892 1.00 0.00 C ATOM 200 O ASN A 14 15.887 3.051 -7.606 1.00 0.00 O ATOM 201 CB ASN A 14 13.004 3.758 -8.983 1.00 0.00 C ATOM 202 CG ASN A 14 11.595 3.220 -8.738 1.00 0.00 C ATOM 203 OD1 ASN A 14 11.325 2.564 -7.734 1.00 0.00 O ATOM 204 ND2 ASN A 14 10.682 3.498 -9.666 1.00 0.00 N ATOM 0 H ASN A 14 12.724 5.895 -7.831 1.00 0.00 H new ATOM 0 HA ASN A 14 13.526 3.334 -6.943 1.00 0.00 H new ATOM 0 HB2 ASN A 14 12.943 4.651 -9.605 1.00 0.00 H new ATOM 0 HB3 ASN A 14 13.577 3.019 -9.543 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.725 3.164 -9.556 1.00 0.00 H new ATOM 0 HD22 ASN A 14 10.940 4.045 -10.487 1.00 0.00 H new ATOM 211 N ALA A 15 15.849 5.165 -8.364 1.00 0.00 N ATOM 212 CA ALA A 15 17.286 5.251 -8.589 1.00 0.00 C ATOM 213 C ALA A 15 18.028 5.087 -7.263 1.00 0.00 C ATOM 214 O ALA A 15 18.991 4.327 -7.177 1.00 0.00 O ATOM 215 CB ALA A 15 17.636 6.575 -9.272 1.00 0.00 C ATOM 0 H ALA A 15 15.341 6.018 -8.599 1.00 0.00 H new ATOM 0 HA ALA A 15 17.600 4.445 -9.253 1.00 0.00 H new ATOM 0 HB1 ALA A 15 18.713 6.627 -9.435 1.00 0.00 H new ATOM 0 HB2 ALA A 15 17.121 6.637 -10.231 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.324 7.405 -8.638 1.00 0.00 H new ATOM 221 N CYS A 16 17.537 5.774 -6.226 1.00 0.00 N ATOM 222 CA CYS A 16 18.042 5.691 -4.867 1.00 0.00 C ATOM 223 C CYS A 16 17.976 4.246 -4.363 1.00 0.00 C ATOM 224 O CYS A 16 18.977 3.700 -3.899 1.00 0.00 O ATOM 225 CB CYS A 16 17.214 6.631 -3.991 1.00 0.00 C ATOM 226 SG CYS A 16 17.700 6.721 -2.258 1.00 0.00 S ATOM 0 H CYS A 16 16.754 6.420 -6.321 1.00 0.00 H new ATOM 0 HA CYS A 16 19.088 5.995 -4.829 1.00 0.00 H new ATOM 0 HB2 CYS A 16 17.267 7.633 -4.416 1.00 0.00 H new ATOM 0 HB3 CYS A 16 16.171 6.318 -4.040 1.00 0.00 H new ATOM 231 N ARG A 17 16.794 3.626 -4.463 1.00 0.00 N ATOM 232 CA ARG A 17 16.569 2.253 -4.045 1.00 0.00 C ATOM 233 C ARG A 17 17.524 1.281 -4.742 1.00 0.00 C ATOM 234 O ARG A 17 18.129 0.443 -4.075 1.00 0.00 O ATOM 235 CB ARG A 17 15.102 1.892 -4.306 1.00 0.00 C ATOM 236 CG ARG A 17 14.155 2.752 -3.453 1.00 0.00 C ATOM 237 CD ARG A 17 13.692 2.024 -2.198 1.00 0.00 C ATOM 238 NE ARG A 17 14.799 1.456 -1.432 1.00 0.00 N ATOM 239 CZ ARG A 17 14.782 0.267 -0.817 1.00 0.00 C ATOM 240 NH1 ARG A 17 13.727 -0.559 -0.879 1.00 0.00 N ATOM 241 NH2 ARG A 17 15.849 -0.101 -0.113 1.00 0.00 N ATOM 0 H ARG A 17 15.962 4.077 -4.843 1.00 0.00 H new ATOM 0 HA ARG A 17 16.777 2.166 -2.979 1.00 0.00 H new ATOM 0 HB2 ARG A 17 14.873 2.033 -5.362 1.00 0.00 H new ATOM 0 HB3 ARG A 17 14.939 0.838 -4.083 1.00 0.00 H new ATOM 0 HG2 ARG A 17 14.661 3.675 -3.170 1.00 0.00 H new ATOM 0 HG3 ARG A 17 13.287 3.034 -4.049 1.00 0.00 H new ATOM 0 HD2 ARG A 17 13.136 2.717 -1.566 1.00 0.00 H new ATOM 0 HD3 ARG A 17 13.004 1.227 -2.479 1.00 0.00 H new ATOM 0 HE ARG A 17 15.653 2.009 -1.360 1.00 0.00 H new ATOM 0 HH11 ARG A 17 12.898 -0.289 -1.409 1.00 0.00 H new ATOM 0 HH12 ARG A 17 13.753 -1.457 -0.396 1.00 0.00 H new ATOM 0 HH21 ARG A 17 16.657 0.518 -0.050 1.00 0.00 H new ATOM 0 HH22 ARG A 17 15.859 -1.002 0.364 1.00 0.00 H new ATOM 255 N LEU A 18 17.676 1.408 -6.068 1.00 0.00 N ATOM 256 CA LEU A 18 18.557 0.569 -6.873 1.00 0.00 C ATOM 257 C LEU A 18 20.010 0.698 -6.421 1.00 0.00 C ATOM 258 O LEU A 18 20.723 -0.303 -6.383 1.00 0.00 O ATOM 259 CB LEU A 18 18.419 0.927 -8.359 1.00 0.00 C ATOM 260 CG LEU A 18 17.082 0.455 -8.951 1.00 0.00 C ATOM 261 CD1 LEU A 18 16.809 1.188 -10.270 1.00 0.00 C ATOM 262 CD2 LEU A 18 17.071 -1.057 -9.212 1.00 0.00 C ATOM 0 H LEU A 18 17.179 2.111 -6.615 1.00 0.00 H new ATOM 0 HA LEU A 18 18.257 -0.470 -6.733 1.00 0.00 H new ATOM 0 HB2 LEU A 18 18.506 2.007 -8.480 1.00 0.00 H new ATOM 0 HB3 LEU A 18 19.240 0.476 -8.917 1.00 0.00 H new ATOM 0 HG LEU A 18 16.306 0.682 -8.220 1.00 0.00 H new ATOM 0 HD11 LEU A 18 15.860 0.849 -10.685 1.00 0.00 H new ATOM 0 HD12 LEU A 18 16.762 2.261 -10.087 1.00 0.00 H new ATOM 0 HD13 LEU A 18 17.611 0.975 -10.977 1.00 0.00 H new ATOM 0 HD21 LEU A 18 16.107 -1.347 -9.630 1.00 0.00 H new ATOM 0 HD22 LEU A 18 17.863 -1.310 -9.916 1.00 0.00 H new ATOM 0 HD23 LEU A 18 17.235 -1.589 -8.275 1.00 0.00 H new ATOM 274 N THR A 19 20.433 1.904 -6.022 1.00 0.00 N ATOM 275 CA THR A 19 21.747 2.127 -5.421 1.00 0.00 C ATOM 276 C THR A 19 21.772 1.745 -3.928 1.00 0.00 C ATOM 277 O THR A 19 22.545 2.312 -3.158 1.00 0.00 O ATOM 278 CB THR A 19 22.213 3.571 -5.678 1.00 0.00 C ATOM 279 OG1 THR A 19 21.256 4.503 -5.223 1.00 0.00 O ATOM 280 CG2 THR A 19 22.465 3.813 -7.170 1.00 0.00 C ATOM 0 H THR A 19 19.871 2.751 -6.108 1.00 0.00 H new ATOM 0 HA THR A 19 22.463 1.462 -5.904 1.00 0.00 H new ATOM 0 HB THR A 19 23.143 3.708 -5.126 1.00 0.00 H new ATOM 0 HG1 THR A 19 20.546 4.033 -4.739 1.00 0.00 H new ATOM 0 HG21 THR A 19 22.793 4.841 -7.321 1.00 0.00 H new ATOM 0 HG22 THR A 19 23.237 3.130 -7.524 1.00 0.00 H new ATOM 0 HG23 THR A 19 21.544 3.640 -7.727 1.00 0.00 H new ATOM 288 N GLY A 20 20.962 0.757 -3.525 1.00 0.00 N ATOM 289 CA GLY A 20 21.041 0.077 -2.240 1.00 0.00 C ATOM 290 C GLY A 20 20.764 0.968 -1.029 1.00 0.00 C ATOM 291 O GLY A 20 21.192 0.630 0.073 1.00 0.00 O ATOM 0 H GLY A 20 20.208 0.401 -4.112 1.00 0.00 H new ATOM 0 HA2 GLY A 20 20.330 -0.749 -2.237 1.00 0.00 H new ATOM 0 HA3 GLY A 20 22.035 -0.358 -2.135 1.00 0.00 H new ATOM 295 N ALA A 21 20.048 2.085 -1.215 1.00 0.00 N ATOM 296 CA ALA A 21 19.701 2.996 -0.130 1.00 0.00 C ATOM 297 C ALA A 21 18.295 2.665 0.390 1.00 0.00 C ATOM 298 O ALA A 21 17.446 2.241 -0.394 1.00 0.00 O ATOM 299 CB ALA A 21 19.812 4.435 -0.630 1.00 0.00 C ATOM 0 H ALA A 21 19.695 2.378 -2.126 1.00 0.00 H new ATOM 0 HA ALA A 21 20.391 2.880 0.705 1.00 0.00 H new ATOM 0 HB1 ALA A 21 19.554 5.121 0.176 1.00 0.00 H new ATOM 0 HB2 ALA A 21 20.833 4.628 -0.958 1.00 0.00 H new ATOM 0 HB3 ALA A 21 19.128 4.584 -1.466 1.00 0.00 H new ATOM 305 N PRO A 22 18.034 2.814 1.701 1.00 0.00 N ATOM 306 CA PRO A 22 16.807 2.352 2.336 1.00 0.00 C ATOM 307 C PRO A 22 15.626 3.279 2.025 1.00 0.00 C ATOM 308 O PRO A 22 15.817 4.431 1.634 1.00 0.00 O ATOM 309 CB PRO A 22 17.134 2.308 3.831 1.00 0.00 C ATOM 310 CG PRO A 22 18.120 3.463 3.986 1.00 0.00 C ATOM 311 CD PRO A 22 18.942 3.355 2.701 1.00 0.00 C ATOM 0 HA PRO A 22 16.495 1.375 1.967 1.00 0.00 H new ATOM 0 HB2 PRO A 22 16.245 2.448 4.445 1.00 0.00 H new ATOM 0 HB3 PRO A 22 17.576 1.355 4.122 1.00 0.00 H new ATOM 0 HG2 PRO A 22 17.613 4.424 4.066 1.00 0.00 H new ATOM 0 HG3 PRO A 22 18.739 3.354 4.877 1.00 0.00 H new ATOM 0 HD2 PRO A 22 19.324 4.329 2.397 1.00 0.00 H new ATOM 0 HD3 PRO A 22 19.805 2.703 2.841 1.00 0.00 H new ATOM 319 N ARG A 23 14.400 2.762 2.194 1.00 0.00 N ATOM 320 CA ARG A 23 13.174 3.451 1.834 1.00 0.00 C ATOM 321 C ARG A 23 13.034 4.844 2.456 1.00 0.00 C ATOM 322 O ARG A 23 12.674 5.747 1.713 1.00 0.00 O ATOM 323 CB ARG A 23 11.945 2.590 2.141 1.00 0.00 C ATOM 324 CG ARG A 23 11.922 1.297 1.321 1.00 0.00 C ATOM 325 CD ARG A 23 10.586 0.599 1.564 1.00 0.00 C ATOM 326 NE ARG A 23 10.393 -0.540 0.659 1.00 0.00 N ATOM 327 CZ ARG A 23 9.202 -1.080 0.342 1.00 0.00 C ATOM 328 NH1 ARG A 23 8.065 -0.606 0.872 1.00 0.00 N ATOM 329 NH2 ARG A 23 9.150 -2.108 -0.516 1.00 0.00 N ATOM 0 H ARG A 23 14.241 1.837 2.592 1.00 0.00 H new ATOM 0 HA ARG A 23 13.236 3.612 0.758 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.932 2.344 3.203 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.041 3.164 1.936 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.048 1.517 0.261 1.00 0.00 H new ATOM 0 HG3 ARG A 23 12.748 0.648 1.612 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.539 0.254 2.597 1.00 0.00 H new ATOM 0 HD3 ARG A 23 9.773 1.313 1.428 1.00 0.00 H new ATOM 0 HE ARG A 23 11.225 -0.954 0.238 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.094 0.176 1.526 1.00 0.00 H new ATOM 0 HH12 ARG A 23 7.171 -1.027 0.621 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.009 -2.476 -0.924 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.251 -2.523 -0.761 1.00 0.00 H new ATOM 343 N PRO A 24 13.275 5.071 3.762 1.00 0.00 N ATOM 344 CA PRO A 24 13.073 6.377 4.384 1.00 0.00 C ATOM 345 C PRO A 24 13.889 7.485 3.711 1.00 0.00 C ATOM 346 O PRO A 24 13.380 8.581 3.481 1.00 0.00 O ATOM 347 CB PRO A 24 13.468 6.211 5.856 1.00 0.00 C ATOM 348 CG PRO A 24 13.265 4.719 6.102 1.00 0.00 C ATOM 349 CD PRO A 24 13.704 4.117 4.771 1.00 0.00 C ATOM 0 HA PRO A 24 12.034 6.689 4.278 1.00 0.00 H new ATOM 0 HB2 PRO A 24 14.501 6.512 6.033 1.00 0.00 H new ATOM 0 HB3 PRO A 24 12.843 6.817 6.512 1.00 0.00 H new ATOM 0 HG2 PRO A 24 13.870 4.356 6.933 1.00 0.00 H new ATOM 0 HG3 PRO A 24 12.227 4.481 6.335 1.00 0.00 H new ATOM 0 HD2 PRO A 24 14.784 3.971 4.742 1.00 0.00 H new ATOM 0 HD3 PRO A 24 13.246 3.141 4.610 1.00 0.00 H new ATOM 357 N THR A 25 15.154 7.190 3.393 1.00 0.00 N ATOM 358 CA THR A 25 16.068 8.147 2.788 1.00 0.00 C ATOM 359 C THR A 25 15.603 8.508 1.381 1.00 0.00 C ATOM 360 O THR A 25 15.500 9.683 1.036 1.00 0.00 O ATOM 361 CB THR A 25 17.488 7.558 2.783 1.00 0.00 C ATOM 362 OG1 THR A 25 17.837 7.166 4.095 1.00 0.00 O ATOM 363 CG2 THR A 25 18.518 8.572 2.275 1.00 0.00 C ATOM 0 H THR A 25 15.569 6.272 3.552 1.00 0.00 H new ATOM 0 HA THR A 25 16.079 9.067 3.372 1.00 0.00 H new ATOM 0 HB THR A 25 17.493 6.699 2.112 1.00 0.00 H new ATOM 0 HG1 THR A 25 18.741 6.789 4.094 1.00 0.00 H new ATOM 0 HG21 THR A 25 19.510 8.120 2.286 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.265 8.868 1.257 1.00 0.00 H new ATOM 0 HG23 THR A 25 18.513 9.450 2.920 1.00 0.00 H new ATOM 371 N CYS A 26 15.311 7.484 0.575 1.00 0.00 N ATOM 372 CA CYS A 26 14.890 7.638 -0.806 1.00 0.00 C ATOM 373 C CYS A 26 13.528 8.311 -0.881 1.00 0.00 C ATOM 374 O CYS A 26 13.295 9.149 -1.750 1.00 0.00 O ATOM 375 CB CYS A 26 14.863 6.265 -1.478 1.00 0.00 C ATOM 376 SG CYS A 26 16.435 5.373 -1.422 1.00 0.00 S ATOM 0 H CYS A 26 15.364 6.511 0.876 1.00 0.00 H new ATOM 0 HA CYS A 26 15.599 8.277 -1.332 1.00 0.00 H new ATOM 0 HB2 CYS A 26 14.096 5.655 -1.000 1.00 0.00 H new ATOM 0 HB3 CYS A 26 14.567 6.390 -2.520 1.00 0.00 H new ATOM 381 N ALA A 27 12.645 7.952 0.055 1.00 0.00 N ATOM 382 CA ALA A 27 11.327 8.530 0.202 1.00 0.00 C ATOM 383 C ALA A 27 11.450 10.039 0.304 1.00 0.00 C ATOM 384 O ALA A 27 10.737 10.737 -0.402 1.00 0.00 O ATOM 385 CB ALA A 27 10.608 7.937 1.418 1.00 0.00 C ATOM 0 H ALA A 27 12.843 7.229 0.747 1.00 0.00 H new ATOM 0 HA ALA A 27 10.724 8.290 -0.674 1.00 0.00 H new ATOM 0 HB1 ALA A 27 9.619 8.385 1.510 1.00 0.00 H new ATOM 0 HB2 ALA A 27 10.507 6.859 1.291 1.00 0.00 H new ATOM 0 HB3 ALA A 27 11.186 8.144 2.319 1.00 0.00 H new ATOM 391 N LYS A 28 12.350 10.548 1.151 1.00 0.00 N ATOM 392 CA LYS A 28 12.439 11.983 1.414 1.00 0.00 C ATOM 393 C LYS A 28 13.399 12.712 0.477 1.00 0.00 C ATOM 394 O LYS A 28 13.279 13.926 0.323 1.00 0.00 O ATOM 395 CB LYS A 28 12.719 12.224 2.896 1.00 0.00 C ATOM 396 CG LYS A 28 11.568 11.692 3.767 1.00 0.00 C ATOM 397 CD LYS A 28 10.226 12.422 3.561 1.00 0.00 C ATOM 398 CE LYS A 28 9.246 11.691 2.627 1.00 0.00 C ATOM 399 NZ LYS A 28 8.716 10.453 3.222 1.00 0.00 N ATOM 0 H LYS A 28 13.027 9.985 1.666 1.00 0.00 H new ATOM 0 HA LYS A 28 11.471 12.429 1.186 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.651 11.733 3.178 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.853 13.291 3.076 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.428 10.632 3.555 1.00 0.00 H new ATOM 0 HG3 LYS A 28 11.855 11.772 4.816 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.749 12.562 4.531 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.424 13.415 3.156 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.418 12.356 2.383 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.751 11.453 1.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.273 9.874 2.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 9.493 9.918 3.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.008 10.691 3.945 1.00 0.00 H new ATOM 413 N LEU A 29 14.283 11.986 -0.215 1.00 0.00 N ATOM 414 CA LEU A 29 14.970 12.521 -1.381 1.00 0.00 C ATOM 415 C LEU A 29 13.939 12.847 -2.469 1.00 0.00 C ATOM 416 O LEU A 29 14.012 13.901 -3.098 1.00 0.00 O ATOM 417 CB LEU A 29 16.013 11.502 -1.865 1.00 0.00 C ATOM 418 CG LEU A 29 16.799 11.945 -3.110 1.00 0.00 C ATOM 419 CD1 LEU A 29 17.588 13.238 -2.870 1.00 0.00 C ATOM 420 CD2 LEU A 29 17.771 10.826 -3.500 1.00 0.00 C ATOM 0 H LEU A 29 14.536 11.026 0.018 1.00 0.00 H new ATOM 0 HA LEU A 29 15.494 13.443 -1.130 1.00 0.00 H new ATOM 0 HB2 LEU A 29 16.717 11.307 -1.056 1.00 0.00 H new ATOM 0 HB3 LEU A 29 15.510 10.560 -2.083 1.00 0.00 H new ATOM 0 HG LEU A 29 16.084 12.141 -3.909 1.00 0.00 H new ATOM 0 HD11 LEU A 29 18.126 13.510 -3.778 1.00 0.00 H new ATOM 0 HD12 LEU A 29 16.900 14.040 -2.602 1.00 0.00 H new ATOM 0 HD13 LEU A 29 18.300 13.085 -2.059 1.00 0.00 H new ATOM 0 HD21 LEU A 29 18.336 11.126 -4.382 1.00 0.00 H new ATOM 0 HD22 LEU A 29 18.459 10.638 -2.676 1.00 0.00 H new ATOM 0 HD23 LEU A 29 17.210 9.917 -3.720 1.00 0.00 H new ATOM 432 N SER A 30 12.980 11.936 -2.683 1.00 0.00 N ATOM 433 CA SER A 30 11.991 12.010 -3.746 1.00 0.00 C ATOM 434 C SER A 30 10.740 12.817 -3.377 1.00 0.00 C ATOM 435 O SER A 30 10.111 13.390 -4.265 1.00 0.00 O ATOM 436 CB SER A 30 11.600 10.582 -4.121 1.00 0.00 C ATOM 437 OG SER A 30 10.929 9.957 -3.049 1.00 0.00 O ATOM 0 H SER A 30 12.875 11.106 -2.099 1.00 0.00 H new ATOM 0 HA SER A 30 12.443 12.541 -4.584 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.959 10.594 -5.002 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.491 10.011 -4.383 1.00 0.00 H new ATOM 0 HG SER A 30 11.586 9.577 -2.429 1.00 0.00 H new ATOM 443 N GLY A 31 10.337 12.803 -2.100 1.00 0.00 N ATOM 444 CA GLY A 31 9.018 13.241 -1.661 1.00 0.00 C ATOM 445 C GLY A 31 7.983 12.103 -1.652 1.00 0.00 C ATOM 446 O GLY A 31 6.818 12.356 -1.347 1.00 0.00 O ATOM 0 H GLY A 31 10.931 12.481 -1.336 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.095 13.663 -0.659 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.668 14.038 -2.317 1.00 0.00 H new ATOM 450 N CYS A 32 8.387 10.859 -1.953 1.00 0.00 N ATOM 451 CA CYS A 32 7.528 9.683 -1.873 1.00 0.00 C ATOM 452 C CYS A 32 7.336 9.240 -0.416 1.00 0.00 C ATOM 453 O CYS A 32 7.881 9.847 0.505 1.00 0.00 O ATOM 454 CB CYS A 32 8.097 8.547 -2.727 1.00 0.00 C ATOM 455 SG CYS A 32 8.428 8.964 -4.460 1.00 0.00 S ATOM 0 H CYS A 32 9.335 10.646 -2.263 1.00 0.00 H new ATOM 0 HA CYS A 32 6.547 9.946 -2.268 1.00 0.00 H new ATOM 0 HB2 CYS A 32 9.025 8.203 -2.271 1.00 0.00 H new ATOM 0 HB3 CYS A 32 7.399 7.710 -2.700 1.00 0.00 H new ATOM 460 N LYS A 33 6.550 8.177 -0.211 1.00 0.00 N ATOM 461 CA LYS A 33 6.237 7.580 1.078 1.00 0.00 C ATOM 462 C LYS A 33 5.535 6.247 0.825 1.00 0.00 C ATOM 463 O LYS A 33 5.454 5.807 -0.319 1.00 0.00 O ATOM 464 CB LYS A 33 5.407 8.544 1.937 1.00 0.00 C ATOM 465 CG LYS A 33 4.117 8.990 1.237 1.00 0.00 C ATOM 466 CD LYS A 33 3.585 10.289 1.853 1.00 0.00 C ATOM 467 CE LYS A 33 4.356 11.504 1.315 1.00 0.00 C ATOM 468 NZ LYS A 33 3.949 12.748 1.990 1.00 0.00 N ATOM 0 H LYS A 33 6.095 7.690 -0.984 1.00 0.00 H new ATOM 0 HA LYS A 33 7.146 7.388 1.648 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.156 8.060 2.881 1.00 0.00 H new ATOM 0 HB3 LYS A 33 6.008 9.421 2.178 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.307 9.137 0.174 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.363 8.207 1.320 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.524 10.396 1.626 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.676 10.246 2.938 1.00 0.00 H new ATOM 0 HE2 LYS A 33 5.426 11.347 1.454 1.00 0.00 H new ATOM 0 HE3 LYS A 33 4.185 11.599 0.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 4.789 13.331 2.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.293 13.276 1.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.477 12.518 2.888 1.00 0.00 H new ATOM 482 N ILE A 34 5.072 5.585 1.888 1.00 0.00 N ATOM 483 CA ILE A 34 4.369 4.311 1.832 1.00 0.00 C ATOM 484 C ILE A 34 3.126 4.415 2.717 1.00 0.00 C ATOM 485 O ILE A 34 3.226 4.964 3.814 1.00 0.00 O ATOM 486 CB ILE A 34 5.304 3.212 2.363 1.00 0.00 C ATOM 487 CG1 ILE A 34 6.715 3.242 1.743 1.00 0.00 C ATOM 488 CG2 ILE A 34 4.664 1.821 2.252 1.00 0.00 C ATOM 489 CD1 ILE A 34 6.841 2.696 0.320 1.00 0.00 C ATOM 0 H ILE A 34 5.182 5.936 2.839 1.00 0.00 H new ATOM 0 HA ILE A 34 4.074 4.069 0.811 1.00 0.00 H new ATOM 0 HB ILE A 34 5.445 3.434 3.421 1.00 0.00 H new ATOM 0 HG12 ILE A 34 7.068 4.273 1.746 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.385 2.673 2.388 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.355 1.071 2.637 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.742 1.797 2.833 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.440 1.606 1.207 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.878 2.770 -0.007 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.528 1.652 0.302 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.207 3.277 -0.350 1.00 0.00 H new ATOM 501 N ILE A 35 1.978 3.869 2.285 1.00 0.00 N ATOM 502 CA ILE A 35 0.874 3.563 3.186 1.00 0.00 C ATOM 503 C ILE A 35 0.497 2.082 3.109 1.00 0.00 C ATOM 504 O ILE A 35 0.813 1.402 2.134 1.00 0.00 O ATOM 505 CB ILE A 35 -0.320 4.509 2.993 1.00 0.00 C ATOM 506 CG1 ILE A 35 -1.124 4.294 1.701 1.00 0.00 C ATOM 507 CG2 ILE A 35 0.122 5.974 3.140 1.00 0.00 C ATOM 508 CD1 ILE A 35 -2.562 4.786 1.899 1.00 0.00 C ATOM 0 H ILE A 35 1.797 3.632 1.309 1.00 0.00 H new ATOM 0 HA ILE A 35 1.216 3.745 4.205 1.00 0.00 H new ATOM 0 HB ILE A 35 -1.018 4.255 3.791 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.656 4.832 0.876 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -1.125 3.237 1.433 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.738 6.629 3.000 1.00 0.00 H new ATOM 0 HG22 ILE A 35 0.539 6.130 4.135 1.00 0.00 H new ATOM 0 HG23 ILE A 35 0.879 6.203 2.389 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -3.129 4.632 0.981 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -3.029 4.229 2.711 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -2.553 5.848 2.146 1.00 0.00 H new ATOM 520 N SER A 36 -0.192 1.596 4.149 1.00 0.00 N ATOM 521 CA SER A 36 -0.626 0.209 4.277 1.00 0.00 C ATOM 522 C SER A 36 -1.821 -0.125 3.379 1.00 0.00 C ATOM 523 O SER A 36 -2.134 -1.300 3.196 1.00 0.00 O ATOM 524 CB SER A 36 -0.975 -0.066 5.742 1.00 0.00 C ATOM 525 OG SER A 36 -1.141 -1.452 5.955 1.00 0.00 O ATOM 0 H SER A 36 -0.467 2.175 4.942 1.00 0.00 H new ATOM 0 HA SER A 36 0.195 -0.430 3.950 1.00 0.00 H new ATOM 0 HB2 SER A 36 -0.185 0.316 6.389 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.890 0.462 6.010 1.00 0.00 H new ATOM 0 HG SER A 36 -1.407 -1.882 5.116 1.00 0.00 H new ATOM 531 N GLY A 37 -2.495 0.900 2.846 1.00 0.00 N ATOM 532 CA GLY A 37 -3.650 0.756 1.972 1.00 0.00 C ATOM 533 C GLY A 37 -3.330 -0.048 0.712 1.00 0.00 C ATOM 534 O GLY A 37 -2.170 -0.223 0.349 1.00 0.00 O ATOM 0 H GLY A 37 -2.242 1.873 3.018 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.456 0.266 2.518 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.012 1.744 1.687 1.00 0.00 H new ATOM 538 N SER A 38 -4.376 -0.520 0.030 1.00 0.00 N ATOM 539 CA SER A 38 -4.272 -1.135 -1.280 1.00 0.00 C ATOM 540 C SER A 38 -3.739 -0.113 -2.287 1.00 0.00 C ATOM 541 O SER A 38 -2.832 -0.411 -3.062 1.00 0.00 O ATOM 542 CB SER A 38 -5.660 -1.645 -1.673 1.00 0.00 C ATOM 543 OG SER A 38 -6.628 -0.625 -1.519 1.00 0.00 O ATOM 0 H SER A 38 -5.331 -0.481 0.385 1.00 0.00 H new ATOM 0 HA SER A 38 -3.575 -1.973 -1.267 1.00 0.00 H new ATOM 0 HB2 SER A 38 -5.648 -1.989 -2.707 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.926 -2.503 -1.055 1.00 0.00 H new ATOM 0 HG SER A 38 -7.509 -0.969 -1.776 1.00 0.00 H new ATOM 549 N THR A 39 -4.295 1.102 -2.234 1.00 0.00 N ATOM 550 CA THR A 39 -3.889 2.254 -3.025 1.00 0.00 C ATOM 551 C THR A 39 -3.208 3.275 -2.116 1.00 0.00 C ATOM 552 O THR A 39 -3.115 3.087 -0.904 1.00 0.00 O ATOM 553 CB THR A 39 -5.115 2.838 -3.755 1.00 0.00 C ATOM 554 OG1 THR A 39 -4.753 3.924 -4.587 1.00 0.00 O ATOM 555 CG2 THR A 39 -6.228 3.290 -2.801 1.00 0.00 C ATOM 0 H THR A 39 -5.074 1.312 -1.609 1.00 0.00 H new ATOM 0 HA THR A 39 -3.168 1.961 -3.788 1.00 0.00 H new ATOM 0 HB THR A 39 -5.504 2.021 -4.362 1.00 0.00 H new ATOM 0 HG1 THR A 39 -4.771 4.755 -4.067 1.00 0.00 H new ATOM 0 HG21 THR A 39 -7.061 3.691 -3.378 1.00 0.00 H new ATOM 0 HG22 THR A 39 -6.570 2.439 -2.212 1.00 0.00 H new ATOM 0 HG23 THR A 39 -5.844 4.062 -2.134 1.00 0.00 H new ATOM 563 N CYS A 40 -2.725 4.351 -2.736 1.00 0.00 N ATOM 564 CA CYS A 40 -2.282 5.584 -2.115 1.00 0.00 C ATOM 565 C CYS A 40 -3.413 6.611 -2.180 1.00 0.00 C ATOM 566 O CYS A 40 -4.366 6.412 -2.936 1.00 0.00 O ATOM 567 CB CYS A 40 -1.083 6.064 -2.925 1.00 0.00 C ATOM 568 SG CYS A 40 0.340 4.974 -2.763 1.00 0.00 S ATOM 0 H CYS A 40 -2.629 4.379 -3.751 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.012 5.442 -1.069 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.364 6.136 -3.976 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.807 7.067 -2.600 1.00 0.00 H new ATOM 573 N PRO A 41 -3.311 7.730 -1.443 1.00 0.00 N ATOM 574 CA PRO A 41 -4.191 8.873 -1.632 1.00 0.00 C ATOM 575 C PRO A 41 -3.999 9.498 -3.016 1.00 0.00 C ATOM 576 O PRO A 41 -3.019 9.233 -3.714 1.00 0.00 O ATOM 577 CB PRO A 41 -3.809 9.873 -0.539 1.00 0.00 C ATOM 578 CG PRO A 41 -2.332 9.559 -0.323 1.00 0.00 C ATOM 579 CD PRO A 41 -2.314 8.037 -0.427 1.00 0.00 C ATOM 0 HA PRO A 41 -5.238 8.578 -1.568 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -3.965 10.904 -0.857 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -4.394 9.728 0.369 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -1.700 10.027 -1.078 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -1.979 9.906 0.648 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -1.329 7.670 -0.714 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -2.562 7.571 0.527 1.00 0.00 H new ATOM 587 N SER A 42 -4.959 10.350 -3.388 1.00 0.00 N ATOM 588 CA SER A 42 -5.039 10.997 -4.688 1.00 0.00 C ATOM 589 C SER A 42 -3.831 11.887 -4.988 1.00 0.00 C ATOM 590 O SER A 42 -3.542 12.128 -6.159 1.00 0.00 O ATOM 591 CB SER A 42 -6.330 11.818 -4.759 1.00 0.00 C ATOM 592 OG SER A 42 -7.443 11.002 -4.457 1.00 0.00 O ATOM 0 H SER A 42 -5.724 10.613 -2.767 1.00 0.00 H new ATOM 0 HA SER A 42 -5.041 10.214 -5.446 1.00 0.00 H new ATOM 0 HB2 SER A 42 -6.279 12.651 -4.058 1.00 0.00 H new ATOM 0 HB3 SER A 42 -6.443 12.246 -5.755 1.00 0.00 H new ATOM 0 HG SER A 42 -8.263 11.537 -4.503 1.00 0.00 H new ATOM 598 N ASP A 43 -3.146 12.392 -3.952 1.00 0.00 N ATOM 599 CA ASP A 43 -2.022 13.303 -4.093 1.00 0.00 C ATOM 600 C ASP A 43 -0.682 12.582 -4.283 1.00 0.00 C ATOM 601 O ASP A 43 0.266 13.217 -4.742 1.00 0.00 O ATOM 602 CB ASP A 43 -1.996 14.295 -2.922 1.00 0.00 C ATOM 603 CG ASP A 43 -1.628 13.677 -1.577 1.00 0.00 C ATOM 604 OD1 ASP A 43 -1.963 12.492 -1.371 1.00 0.00 O ATOM 605 OD2 ASP A 43 -1.031 14.416 -0.765 1.00 0.00 O ATOM 0 H ASP A 43 -3.368 12.170 -2.981 1.00 0.00 H new ATOM 0 HA ASP A 43 -2.169 13.867 -5.014 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -1.284 15.088 -3.150 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -2.977 14.762 -2.836 1.00 0.00 H new ATOM 610 N TYR A 44 -0.594 11.274 -3.980 1.00 0.00 N ATOM 611 CA TYR A 44 0.597 10.470 -4.238 1.00 0.00 C ATOM 612 C TYR A 44 0.244 9.183 -4.996 1.00 0.00 C ATOM 613 O TYR A 44 0.485 8.089 -4.491 1.00 0.00 O ATOM 614 CB TYR A 44 1.295 10.145 -2.914 1.00 0.00 C ATOM 615 CG TYR A 44 1.574 11.332 -2.016 1.00 0.00 C ATOM 616 CD1 TYR A 44 2.366 12.398 -2.481 1.00 0.00 C ATOM 617 CD2 TYR A 44 1.018 11.387 -0.726 1.00 0.00 C ATOM 618 CE1 TYR A 44 2.554 13.538 -1.683 1.00 0.00 C ATOM 619 CE2 TYR A 44 1.219 12.519 0.080 1.00 0.00 C ATOM 620 CZ TYR A 44 1.979 13.599 -0.402 1.00 0.00 C ATOM 621 OH TYR A 44 2.184 14.690 0.391 1.00 0.00 O ATOM 0 H TYR A 44 -1.355 10.750 -3.548 1.00 0.00 H new ATOM 0 HA TYR A 44 1.276 11.045 -4.868 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.680 9.432 -2.364 1.00 0.00 H new ATOM 0 HB3 TYR A 44 2.240 9.648 -3.134 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.831 12.339 -3.454 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.435 10.557 -0.354 1.00 0.00 H new ATOM 0 HE1 TYR A 44 3.140 14.367 -2.053 1.00 0.00 H new ATOM 0 HE2 TYR A 44 0.790 12.560 1.070 1.00 0.00 H new ATOM 0 HH TYR A 44 1.714 14.568 1.242 1.00 0.00 H new ATOM 631 N PRO A 45 -0.310 9.281 -6.213 1.00 0.00 N ATOM 632 CA PRO A 45 -0.849 8.137 -6.933 1.00 0.00 C ATOM 633 C PRO A 45 0.242 7.193 -7.450 1.00 0.00 C ATOM 634 O PRO A 45 -0.008 5.995 -7.586 1.00 0.00 O ATOM 635 CB PRO A 45 -1.651 8.742 -8.089 1.00 0.00 C ATOM 636 CG PRO A 45 -0.916 10.051 -8.377 1.00 0.00 C ATOM 637 CD PRO A 45 -0.481 10.501 -6.984 1.00 0.00 C ATOM 0 HA PRO A 45 -1.461 7.517 -6.278 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -1.661 8.086 -8.959 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -2.690 8.917 -7.810 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -0.063 9.900 -9.039 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -1.565 10.784 -8.856 1.00 0.00 H new ATOM 0 HD2 PRO A 45 0.448 11.070 -7.028 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -1.230 11.149 -6.530 1.00 0.00 H new ATOM 645 N LYS A 46 1.430 7.724 -7.769 1.00 0.00 N ATOM 646 CA LYS A 46 2.460 6.993 -8.494 1.00 0.00 C ATOM 647 C LYS A 46 3.276 6.070 -7.591 1.00 0.00 C ATOM 648 O LYS A 46 4.093 5.322 -8.172 1.00 0.00 O ATOM 649 CB LYS A 46 3.371 7.975 -9.252 1.00 0.00 C ATOM 650 CG LYS A 46 2.747 8.473 -10.562 1.00 0.00 C ATOM 651 CD LYS A 46 2.490 7.396 -11.631 1.00 0.00 C ATOM 652 CE LYS A 46 3.704 6.508 -11.947 1.00 0.00 C ATOM 653 NZ LYS A 46 3.822 5.347 -11.041 1.00 0.00 N ATOM 654 OXT LYS A 46 3.091 6.104 -6.356 1.00 0.00 O ATOM 0 H LYS A 46 1.698 8.678 -7.527 1.00 0.00 H new ATOM 0 HA LYS A 46 1.955 6.347 -9.213 1.00 0.00 H new ATOM 0 HB2 LYS A 46 3.590 8.829 -8.611 1.00 0.00 H new ATOM 0 HB3 LYS A 46 4.322 7.488 -9.470 1.00 0.00 H new ATOM 0 HG2 LYS A 46 1.800 8.961 -10.330 1.00 0.00 H new ATOM 0 HG3 LYS A 46 3.401 9.233 -10.989 1.00 0.00 H new ATOM 0 HD2 LYS A 46 1.668 6.761 -11.299 1.00 0.00 H new ATOM 0 HD3 LYS A 46 2.164 7.884 -12.549 1.00 0.00 H new ATOM 0 HE2 LYS A 46 3.630 6.153 -12.975 1.00 0.00 H new ATOM 0 HE3 LYS A 46 4.612 7.107 -11.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 4.407 4.614 -11.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 4.266 5.646 -10.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 2.876 4.962 -10.845 1.00 0.00 H new TER 668 LYS A 46