USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 356 hydrogens (64 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 ASP N :NH3+ -171:sc= 0.819 (180deg=0.769) USER MOD Single : A 6 HIS : no HD1:sc= -0.0169 X(o=-0.017,f=-0.13) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc=-0.00349 K(o=-0.0035,f=-0.81) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ -128:sc= 0 (180deg=-1.08) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 101 23Y OB3 : rot 180:sc= 0 USER MOD Single : A 101 23Y OC2 : rot 180:sc= 0 USER MOD Single : A 101 23Y OC4 : rot 180:sc= 0 USER MOD Single : A 101 23Y OE2 : rot 180:sc= 0 USER MOD Single : A 101 23Y OF2 : rot 180:sc= 0 USER MOD Single : A 101 23Y OF3 : rot -170:sc= 0 USER MOD Single : A 101 23Y OF4 : rot 180:sc= 0 USER MOD Single : A 101 23Y OF6 : rot -29:sc= 0.00155 USER MOD Single : A 102 23Y OB3 : rot 180:sc= 0 USER MOD Single : A 102 23Y OC2 : rot 180:sc= 0 USER MOD Single : A 102 23Y OC4 : rot 180:sc= 0 USER MOD Single : A 102 23Y OE2 : rot 180:sc= 0 USER MOD Single : A 102 23Y OF2 : rot -98:sc= 0.00128 USER MOD Single : A 102 23Y OF3 : rot 63:sc= 0 USER MOD Single : A 102 23Y OF4 : rot 180:sc= 0.00132 USER MOD Single : A 102 23Y OF6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 83.274 57.985 -6.941 1.00 0.00 N ATOM 2 CA ASP A 1 83.867 58.373 -5.638 1.00 0.00 C ATOM 3 C ASP A 1 85.187 59.217 -5.770 1.00 0.00 C ATOM 4 O ASP A 1 85.234 60.323 -5.228 1.00 0.00 O ATOM 5 CB ASP A 1 83.952 57.072 -4.810 1.00 0.00 C ATOM 6 CG ASP A 1 84.159 57.344 -3.330 1.00 0.00 C ATOM 7 OD1 ASP A 1 83.189 57.760 -2.666 1.00 0.00 O ATOM 8 OD2 ASP A 1 85.290 57.161 -2.840 1.00 0.00 O ATOM 0 H1 ASP A 1 82.335 57.567 -6.784 1.00 0.00 H new ATOM 0 H2 ASP A 1 83.182 58.827 -7.545 1.00 0.00 H new ATOM 0 H3 ASP A 1 83.889 57.289 -7.409 1.00 0.00 H new ATOM 0 HA ASP A 1 83.244 59.088 -5.101 1.00 0.00 H new ATOM 0 HB2 ASP A 1 83.037 56.496 -4.947 1.00 0.00 H new ATOM 0 HB3 ASP A 1 84.773 56.459 -5.183 1.00 0.00 H new ATOM 15 N ALA A 2 86.226 58.753 -6.502 1.00 0.00 N ATOM 16 CA ALA A 2 87.524 59.481 -6.603 1.00 0.00 C ATOM 17 C ALA A 2 87.558 60.772 -7.490 1.00 0.00 C ATOM 18 O ALA A 2 88.115 61.776 -7.037 1.00 0.00 O ATOM 19 CB ALA A 2 88.587 58.447 -7.023 1.00 0.00 C ATOM 0 H ALA A 2 86.197 57.882 -7.032 1.00 0.00 H new ATOM 0 HA ALA A 2 87.726 59.908 -5.621 1.00 0.00 H new ATOM 0 HB1 ALA A 2 89.557 58.937 -7.110 1.00 0.00 H new ATOM 0 HB2 ALA A 2 88.644 57.659 -6.272 1.00 0.00 H new ATOM 0 HB3 ALA A 2 88.313 58.013 -7.984 1.00 0.00 H new ATOM 25 N GLU A 3 86.999 60.769 -8.719 1.00 0.00 N ATOM 26 CA GLU A 3 86.992 61.970 -9.611 1.00 0.00 C ATOM 27 C GLU A 3 85.548 62.518 -9.854 1.00 0.00 C ATOM 28 O GLU A 3 84.916 62.296 -10.891 1.00 0.00 O ATOM 29 CB GLU A 3 87.864 61.720 -10.872 1.00 0.00 C ATOM 30 CG GLU A 3 87.396 60.678 -11.921 1.00 0.00 C ATOM 31 CD GLU A 3 88.373 60.529 -13.075 1.00 0.00 C ATOM 32 OE1 GLU A 3 89.332 59.740 -12.948 1.00 0.00 O ATOM 33 OE2 GLU A 3 88.184 61.200 -14.111 1.00 0.00 O ATOM 0 H GLU A 3 86.544 59.952 -9.125 1.00 0.00 H new ATOM 0 HA GLU A 3 87.479 62.805 -9.106 1.00 0.00 H new ATOM 0 HB2 GLU A 3 87.979 62.674 -11.386 1.00 0.00 H new ATOM 0 HB3 GLU A 3 88.855 61.420 -10.531 1.00 0.00 H new ATOM 0 HG2 GLU A 3 87.265 59.712 -11.434 1.00 0.00 H new ATOM 0 HG3 GLU A 3 86.422 60.973 -12.311 1.00 0.00 H new ATOM 40 N PHE A 4 85.022 63.249 -8.856 1.00 0.00 N ATOM 41 CA PHE A 4 83.670 63.872 -8.913 1.00 0.00 C ATOM 42 C PHE A 4 83.758 65.250 -8.190 1.00 0.00 C ATOM 43 O PHE A 4 84.040 65.321 -6.989 1.00 0.00 O ATOM 44 CB PHE A 4 82.583 62.959 -8.268 1.00 0.00 C ATOM 45 CG PHE A 4 82.145 61.754 -9.121 1.00 0.00 C ATOM 46 CD1 PHE A 4 82.850 60.549 -9.042 1.00 0.00 C ATOM 47 CD2 PHE A 4 81.072 61.861 -10.013 1.00 0.00 C ATOM 48 CE1 PHE A 4 82.492 59.468 -9.847 1.00 0.00 C ATOM 49 CE2 PHE A 4 80.707 60.775 -10.808 1.00 0.00 C ATOM 50 CZ PHE A 4 81.415 59.579 -10.720 1.00 0.00 C ATOM 0 H PHE A 4 85.516 63.430 -7.982 1.00 0.00 H new ATOM 0 HA PHE A 4 83.367 64.008 -9.951 1.00 0.00 H new ATOM 0 HB2 PHE A 4 82.961 62.590 -7.315 1.00 0.00 H new ATOM 0 HB3 PHE A 4 81.705 63.567 -8.049 1.00 0.00 H new ATOM 0 HD1 PHE A 4 83.677 60.455 -8.353 1.00 0.00 H new ATOM 0 HD2 PHE A 4 80.524 62.789 -10.086 1.00 0.00 H new ATOM 0 HE1 PHE A 4 83.051 58.545 -9.793 1.00 0.00 H new ATOM 0 HE2 PHE A 4 79.875 60.861 -11.492 1.00 0.00 H new ATOM 0 HZ PHE A 4 81.127 58.736 -11.331 1.00 0.00 H new ATOM 60 N ARG A 5 83.515 66.348 -8.926 1.00 0.00 N ATOM 61 CA ARG A 5 83.529 67.721 -8.351 1.00 0.00 C ATOM 62 C ARG A 5 82.096 68.098 -7.847 1.00 0.00 C ATOM 63 O ARG A 5 81.142 68.134 -8.631 1.00 0.00 O ATOM 64 CB ARG A 5 84.048 68.746 -9.404 1.00 0.00 C ATOM 65 CG ARG A 5 85.570 68.752 -9.729 1.00 0.00 C ATOM 66 CD ARG A 5 86.097 67.689 -10.722 1.00 0.00 C ATOM 67 NE ARG A 5 85.690 67.963 -12.133 1.00 0.00 N ATOM 68 CZ ARG A 5 86.423 68.594 -13.056 1.00 0.00 C ATOM 69 NH1 ARG A 5 87.613 69.096 -12.831 1.00 0.00 N ATOM 70 NH2 ARG A 5 85.927 68.722 -14.253 1.00 0.00 N ATOM 0 H ARG A 5 83.305 66.320 -9.924 1.00 0.00 H new ATOM 0 HA ARG A 5 84.210 67.748 -7.500 1.00 0.00 H new ATOM 0 HB2 ARG A 5 83.508 68.571 -10.335 1.00 0.00 H new ATOM 0 HB3 ARG A 5 83.776 69.744 -9.061 1.00 0.00 H new ATOM 0 HG2 ARG A 5 85.825 69.735 -10.124 1.00 0.00 H new ATOM 0 HG3 ARG A 5 86.114 68.634 -8.792 1.00 0.00 H new ATOM 0 HD2 ARG A 5 87.185 67.651 -10.663 1.00 0.00 H new ATOM 0 HD3 ARG A 5 85.727 66.707 -10.426 1.00 0.00 H new ATOM 0 HE ARG A 5 84.766 67.638 -12.419 1.00 0.00 H new ATOM 0 HH11 ARG A 5 88.033 69.017 -11.905 1.00 0.00 H new ATOM 0 HH12 ARG A 5 88.119 69.566 -13.582 1.00 0.00 H new ATOM 0 HH21 ARG A 5 85.003 68.346 -14.465 1.00 0.00 H new ATOM 0 HH22 ARG A 5 86.462 69.199 -14.979 1.00 0.00 H new ATOM 84 N HIS A 6 81.960 68.383 -6.541 1.00 0.00 N ATOM 85 CA HIS A 6 80.674 68.812 -5.926 1.00 0.00 C ATOM 86 C HIS A 6 80.917 70.153 -5.161 1.00 0.00 C ATOM 87 O HIS A 6 81.645 70.179 -4.164 1.00 0.00 O ATOM 88 CB HIS A 6 80.166 67.655 -5.021 1.00 0.00 C ATOM 89 CG HIS A 6 78.729 67.813 -4.525 1.00 0.00 C ATOM 90 ND1 HIS A 6 78.393 68.390 -3.308 1.00 0.00 N ATOM 91 CD2 HIS A 6 77.578 67.371 -5.201 1.00 0.00 C ATOM 92 CE1 HIS A 6 77.032 68.238 -3.362 1.00 0.00 C ATOM 93 NE2 HIS A 6 76.449 67.641 -4.450 1.00 0.00 N ATOM 0 H HIS A 6 82.731 68.325 -5.876 1.00 0.00 H new ATOM 0 HA HIS A 6 79.897 69.008 -6.665 1.00 0.00 H new ATOM 0 HB2 HIS A 6 80.244 66.719 -5.574 1.00 0.00 H new ATOM 0 HB3 HIS A 6 80.826 67.571 -4.158 1.00 0.00 H new ATOM 0 HD2 HIS A 6 77.576 66.890 -6.168 1.00 0.00 H new ATOM 0 HE1 HIS A 6 76.418 68.589 -2.546 1.00 0.00 H new ATOM 0 HE2 HIS A 6 75.467 67.451 -4.648 1.00 0.00 H new ATOM 101 N ASP A 7 80.321 71.253 -5.652 1.00 0.00 N ATOM 102 CA ASP A 7 80.479 72.609 -5.045 1.00 0.00 C ATOM 103 C ASP A 7 79.090 73.274 -4.752 1.00 0.00 C ATOM 104 O ASP A 7 78.776 73.540 -3.589 1.00 0.00 O ATOM 105 CB ASP A 7 81.453 73.427 -5.937 1.00 0.00 C ATOM 106 CG ASP A 7 81.929 74.736 -5.312 1.00 0.00 C ATOM 107 OD1 ASP A 7 82.802 74.694 -4.420 1.00 0.00 O ATOM 108 OD2 ASP A 7 81.431 75.808 -5.715 1.00 0.00 O ATOM 0 H ASP A 7 79.718 71.240 -6.475 1.00 0.00 H new ATOM 0 HA ASP A 7 80.934 72.555 -4.056 1.00 0.00 H new ATOM 0 HB2 ASP A 7 82.322 72.810 -6.166 1.00 0.00 H new ATOM 0 HB3 ASP A 7 80.961 73.648 -6.884 1.00 0.00 H new ATOM 113 N SER A 8 78.240 73.518 -5.773 1.00 0.00 N ATOM 114 CA SER A 8 76.900 74.154 -5.577 1.00 0.00 C ATOM 115 C SER A 8 75.796 73.279 -4.893 1.00 0.00 C ATOM 116 O SER A 8 74.961 73.821 -4.162 1.00 0.00 O ATOM 117 CB SER A 8 76.405 74.697 -6.942 1.00 0.00 C ATOM 118 OG SER A 8 77.287 75.685 -7.477 1.00 0.00 O ATOM 0 H SER A 8 78.449 73.288 -6.744 1.00 0.00 H new ATOM 0 HA SER A 8 77.062 74.952 -4.853 1.00 0.00 H new ATOM 0 HB2 SER A 8 76.313 73.872 -7.649 1.00 0.00 H new ATOM 0 HB3 SER A 8 75.410 75.126 -6.822 1.00 0.00 H new ATOM 0 HG SER A 8 76.941 76.001 -8.338 1.00 0.00 H new ATOM 124 N GLY A 9 75.753 71.957 -5.143 1.00 0.00 N ATOM 125 CA GLY A 9 74.726 71.060 -4.555 1.00 0.00 C ATOM 126 C GLY A 9 73.447 70.947 -5.396 1.00 0.00 C ATOM 127 O GLY A 9 73.337 70.063 -6.249 1.00 0.00 O ATOM 0 H GLY A 9 76.419 71.479 -5.751 1.00 0.00 H new ATOM 0 HA2 GLY A 9 75.155 70.066 -4.428 1.00 0.00 H new ATOM 0 HA3 GLY A 9 74.465 71.424 -3.561 1.00 0.00 H new ATOM 131 N TYR A 10 72.488 71.840 -5.127 1.00 0.00 N ATOM 132 CA TYR A 10 71.210 71.915 -5.886 1.00 0.00 C ATOM 133 C TYR A 10 70.931 73.409 -6.224 1.00 0.00 C ATOM 134 O TYR A 10 70.737 74.235 -5.324 1.00 0.00 O ATOM 135 CB TYR A 10 70.039 71.289 -5.073 1.00 0.00 C ATOM 136 CG TYR A 10 70.065 69.755 -4.952 1.00 0.00 C ATOM 137 CD1 TYR A 10 70.738 69.146 -3.888 1.00 0.00 C ATOM 138 CD2 TYR A 10 69.434 68.955 -5.909 1.00 0.00 C ATOM 139 CE1 TYR A 10 70.767 67.759 -3.772 1.00 0.00 C ATOM 140 CE2 TYR A 10 69.465 67.566 -5.794 1.00 0.00 C ATOM 141 CZ TYR A 10 70.130 66.971 -4.725 1.00 0.00 C ATOM 142 OH TYR A 10 70.165 65.607 -4.618 1.00 0.00 O ATOM 0 H TYR A 10 72.564 72.533 -4.383 1.00 0.00 H new ATOM 0 HA TYR A 10 71.292 71.341 -6.809 1.00 0.00 H new ATOM 0 HB2 TYR A 10 70.047 71.716 -4.070 1.00 0.00 H new ATOM 0 HB3 TYR A 10 69.098 71.584 -5.538 1.00 0.00 H new ATOM 0 HD1 TYR A 10 71.239 69.756 -3.151 1.00 0.00 H new ATOM 0 HD2 TYR A 10 68.921 69.415 -6.741 1.00 0.00 H new ATOM 0 HE1 TYR A 10 71.283 67.296 -2.944 1.00 0.00 H new ATOM 0 HE2 TYR A 10 68.973 66.952 -6.534 1.00 0.00 H new ATOM 0 HH TYR A 10 69.671 65.208 -5.364 1.00 0.00 H new ATOM 152 N GLU A 11 70.884 73.747 -7.524 1.00 0.00 N ATOM 153 CA GLU A 11 70.585 75.130 -7.989 1.00 0.00 C ATOM 154 C GLU A 11 69.041 75.301 -8.200 1.00 0.00 C ATOM 155 O GLU A 11 68.511 75.125 -9.302 1.00 0.00 O ATOM 156 CB GLU A 11 71.464 75.377 -9.250 1.00 0.00 C ATOM 157 CG GLU A 11 71.531 76.841 -9.762 1.00 0.00 C ATOM 158 CD GLU A 11 72.406 77.783 -8.947 1.00 0.00 C ATOM 159 OE1 GLU A 11 71.896 78.396 -7.986 1.00 0.00 O ATOM 160 OE2 GLU A 11 73.601 77.929 -9.281 1.00 0.00 O ATOM 0 H GLU A 11 71.049 73.084 -8.282 1.00 0.00 H new ATOM 0 HA GLU A 11 70.839 75.896 -7.256 1.00 0.00 H new ATOM 0 HB2 GLU A 11 72.478 75.044 -9.031 1.00 0.00 H new ATOM 0 HB3 GLU A 11 71.089 74.748 -10.058 1.00 0.00 H new ATOM 0 HG2 GLU A 11 71.896 76.832 -10.789 1.00 0.00 H new ATOM 0 HG3 GLU A 11 70.519 77.245 -9.788 1.00 0.00 H new ATOM 167 N VAL A 12 68.321 75.609 -7.106 1.00 0.00 N ATOM 168 CA VAL A 12 66.844 75.840 -7.119 1.00 0.00 C ATOM 169 C VAL A 12 66.519 76.999 -6.121 1.00 0.00 C ATOM 170 O VAL A 12 66.863 76.933 -4.936 1.00 0.00 O ATOM 171 CB VAL A 12 65.953 74.569 -6.849 1.00 0.00 C ATOM 172 CG1 VAL A 12 65.938 73.569 -8.026 1.00 0.00 C ATOM 173 CG2 VAL A 12 66.242 73.790 -5.545 1.00 0.00 C ATOM 0 H VAL A 12 68.737 75.708 -6.180 1.00 0.00 H new ATOM 0 HA VAL A 12 66.576 76.114 -8.139 1.00 0.00 H new ATOM 0 HB VAL A 12 64.970 75.025 -6.730 1.00 0.00 H new ATOM 0 HG11 VAL A 12 65.306 72.718 -7.772 1.00 0.00 H new ATOM 0 HG12 VAL A 12 65.545 74.061 -8.916 1.00 0.00 H new ATOM 0 HG13 VAL A 12 66.953 73.222 -8.221 1.00 0.00 H new ATOM 0 HG21 VAL A 12 65.566 72.938 -5.472 1.00 0.00 H new ATOM 0 HG22 VAL A 12 67.273 73.435 -5.554 1.00 0.00 H new ATOM 0 HG23 VAL A 12 66.092 74.447 -4.688 1.00 0.00 H new ATOM 183 N HIS A 13 65.834 78.058 -6.591 1.00 0.00 N ATOM 184 CA HIS A 13 65.480 79.234 -5.734 1.00 0.00 C ATOM 185 C HIS A 13 64.276 78.985 -4.763 1.00 0.00 C ATOM 186 O HIS A 13 64.400 79.255 -3.566 1.00 0.00 O ATOM 187 CB HIS A 13 65.268 80.493 -6.623 1.00 0.00 C ATOM 188 CG HIS A 13 66.537 81.086 -7.241 1.00 0.00 C ATOM 189 ND1 HIS A 13 67.344 82.012 -6.592 1.00 0.00 N ATOM 190 CD2 HIS A 13 67.043 80.796 -8.521 1.00 0.00 C ATOM 191 CE1 HIS A 13 68.295 82.193 -7.565 1.00 0.00 C ATOM 192 NE2 HIS A 13 68.196 81.522 -8.755 1.00 0.00 N ATOM 0 H HIS A 13 65.510 78.135 -7.555 1.00 0.00 H new ATOM 0 HA HIS A 13 66.327 79.405 -5.070 1.00 0.00 H new ATOM 0 HB2 HIS A 13 64.579 80.236 -7.428 1.00 0.00 H new ATOM 0 HB3 HIS A 13 64.784 81.263 -6.022 1.00 0.00 H new ATOM 0 HD2 HIS A 13 66.595 80.106 -9.220 1.00 0.00 H new ATOM 0 HE1 HIS A 13 69.122 82.865 -7.392 1.00 0.00 H new ATOM 0 HE2 HIS A 13 68.799 81.550 -9.577 1.00 0.00 H new ATOM 200 N HIS A 14 63.125 78.493 -5.263 1.00 0.00 N ATOM 201 CA HIS A 14 61.934 78.181 -4.425 1.00 0.00 C ATOM 202 C HIS A 14 61.337 76.816 -4.880 1.00 0.00 C ATOM 203 O HIS A 14 60.981 76.629 -6.049 1.00 0.00 O ATOM 204 CB HIS A 14 60.860 79.304 -4.522 1.00 0.00 C ATOM 205 CG HIS A 14 61.217 80.612 -3.817 1.00 0.00 C ATOM 206 ND1 HIS A 14 61.821 81.689 -4.453 1.00 0.00 N ATOM 207 CD2 HIS A 14 61.000 80.891 -2.456 1.00 0.00 C ATOM 208 CE1 HIS A 14 61.932 82.537 -3.381 1.00 0.00 C ATOM 209 NE2 HIS A 14 61.462 82.158 -2.151 1.00 0.00 N ATOM 0 H HIS A 14 62.988 78.299 -6.255 1.00 0.00 H new ATOM 0 HA HIS A 14 62.245 78.119 -3.382 1.00 0.00 H new ATOM 0 HB2 HIS A 14 60.675 79.517 -5.575 1.00 0.00 H new ATOM 0 HB3 HIS A 14 59.926 78.928 -4.104 1.00 0.00 H new ATOM 0 HD2 HIS A 14 60.540 80.214 -1.752 1.00 0.00 H new ATOM 0 HE1 HIS A 14 62.391 83.506 -3.507 1.00 0.00 H new ATOM 0 HE2 HIS A 14 61.455 82.664 -1.266 1.00 0.00 H new ATOM 217 N GLN A 15 61.187 75.870 -3.938 1.00 0.00 N ATOM 218 CA GLN A 15 60.573 74.545 -4.218 1.00 0.00 C ATOM 219 C GLN A 15 59.027 74.615 -3.991 1.00 0.00 C ATOM 220 O GLN A 15 58.528 74.393 -2.883 1.00 0.00 O ATOM 221 CB GLN A 15 61.339 73.520 -3.338 1.00 0.00 C ATOM 222 CG GLN A 15 61.015 72.029 -3.602 1.00 0.00 C ATOM 223 CD GLN A 15 61.857 71.090 -2.735 1.00 0.00 C ATOM 224 OE1 GLN A 15 63.014 70.811 -3.019 1.00 0.00 O ATOM 225 NE2 GLN A 15 61.330 70.595 -1.646 1.00 0.00 N ATOM 0 H GLN A 15 61.482 75.992 -2.969 1.00 0.00 H new ATOM 0 HA GLN A 15 60.668 74.227 -5.256 1.00 0.00 H new ATOM 0 HB2 GLN A 15 62.408 73.671 -3.485 1.00 0.00 H new ATOM 0 HB3 GLN A 15 61.127 73.738 -2.291 1.00 0.00 H new ATOM 0 HG2 GLN A 15 59.958 71.849 -3.408 1.00 0.00 H new ATOM 0 HG3 GLN A 15 61.189 71.802 -4.654 1.00 0.00 H new ATOM 0 HE21 GLN A 15 60.367 70.820 -1.398 1.00 0.00 H new ATOM 0 HE22 GLN A 15 61.882 69.984 -1.044 1.00 0.00 H new ATOM 234 N LYS A 16 58.268 74.932 -5.061 1.00 0.00 N ATOM 235 CA LYS A 16 56.775 74.991 -5.010 1.00 0.00 C ATOM 236 C LYS A 16 56.165 73.590 -5.369 1.00 0.00 C ATOM 237 O LYS A 16 55.665 73.352 -6.471 1.00 0.00 O ATOM 238 CB LYS A 16 56.324 76.189 -5.898 1.00 0.00 C ATOM 239 CG LYS A 16 54.832 76.595 -5.761 1.00 0.00 C ATOM 240 CD LYS A 16 54.412 77.830 -6.602 1.00 0.00 C ATOM 241 CE LYS A 16 54.162 77.606 -8.111 1.00 0.00 C ATOM 242 NZ LYS A 16 52.855 76.934 -8.361 1.00 0.00 N ATOM 0 H LYS A 16 58.657 75.153 -5.977 1.00 0.00 H new ATOM 0 HA LYS A 16 56.390 75.187 -4.009 1.00 0.00 H new ATOM 0 HB2 LYS A 16 56.942 77.053 -5.654 1.00 0.00 H new ATOM 0 HB3 LYS A 16 56.521 75.941 -6.941 1.00 0.00 H new ATOM 0 HG2 LYS A 16 54.212 75.747 -6.052 1.00 0.00 H new ATOM 0 HG3 LYS A 16 54.621 76.799 -4.711 1.00 0.00 H new ATOM 0 HD2 LYS A 16 53.502 78.241 -6.166 1.00 0.00 H new ATOM 0 HD3 LYS A 16 55.187 78.589 -6.497 1.00 0.00 H new ATOM 0 HE2 LYS A 16 54.183 78.565 -8.629 1.00 0.00 H new ATOM 0 HE3 LYS A 16 54.967 77.001 -8.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 52.723 76.801 -9.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 52.844 76.008 -7.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 52.084 77.523 -7.986 1.00 0.00 H new ATOM 256 N LEU A 17 56.249 72.676 -4.390 1.00 0.00 N ATOM 257 CA LEU A 17 55.806 71.256 -4.476 1.00 0.00 C ATOM 258 C LEU A 17 55.976 70.652 -3.046 1.00 0.00 C ATOM 259 O LEU A 17 56.988 70.880 -2.366 1.00 0.00 O ATOM 260 CB LEU A 17 56.450 70.381 -5.607 1.00 0.00 C ATOM 261 CG LEU A 17 57.998 70.237 -5.730 1.00 0.00 C ATOM 262 CD1 LEU A 17 58.612 69.203 -4.764 1.00 0.00 C ATOM 263 CD2 LEU A 17 58.388 69.817 -7.162 1.00 0.00 C ATOM 0 H LEU A 17 56.641 72.904 -3.477 1.00 0.00 H new ATOM 0 HA LEU A 17 54.765 71.245 -4.798 1.00 0.00 H new ATOM 0 HB2 LEU A 17 56.043 69.375 -5.503 1.00 0.00 H new ATOM 0 HB3 LEU A 17 56.090 70.773 -6.558 1.00 0.00 H new ATOM 0 HG LEU A 17 58.393 71.220 -5.472 1.00 0.00 H new ATOM 0 HD11 LEU A 17 59.691 69.163 -4.912 1.00 0.00 H new ATOM 0 HD12 LEU A 17 58.398 69.494 -3.736 1.00 0.00 H new ATOM 0 HD13 LEU A 17 58.182 68.221 -4.961 1.00 0.00 H new ATOM 0 HD21 LEU A 17 59.472 69.721 -7.231 1.00 0.00 H new ATOM 0 HD22 LEU A 17 57.923 68.860 -7.400 1.00 0.00 H new ATOM 0 HD23 LEU A 17 58.045 70.573 -7.869 1.00 0.00 H new ATOM 275 N VAL A 18 54.987 69.876 -2.567 1.00 0.00 N ATOM 276 CA VAL A 18 55.065 69.236 -1.217 1.00 0.00 C ATOM 277 C VAL A 18 55.869 67.903 -1.375 1.00 0.00 C ATOM 278 O VAL A 18 55.345 66.884 -1.835 1.00 0.00 O ATOM 279 CB VAL A 18 53.661 69.059 -0.540 1.00 0.00 C ATOM 280 CG1 VAL A 18 53.783 68.564 0.923 1.00 0.00 C ATOM 281 CG2 VAL A 18 52.790 70.340 -0.500 1.00 0.00 C ATOM 0 H VAL A 18 54.129 69.671 -3.079 1.00 0.00 H new ATOM 0 HA VAL A 18 55.592 69.889 -0.521 1.00 0.00 H new ATOM 0 HB VAL A 18 53.173 68.323 -1.179 1.00 0.00 H new ATOM 0 HG11 VAL A 18 52.788 68.455 1.354 1.00 0.00 H new ATOM 0 HG12 VAL A 18 54.293 67.601 0.940 1.00 0.00 H new ATOM 0 HG13 VAL A 18 54.354 69.287 1.505 1.00 0.00 H new ATOM 0 HG21 VAL A 18 51.840 70.119 -0.014 1.00 0.00 H new ATOM 0 HG22 VAL A 18 53.311 71.117 0.059 1.00 0.00 H new ATOM 0 HG23 VAL A 18 52.606 70.686 -1.517 1.00 0.00 H new ATOM 291 N PHE A 19 57.162 67.948 -1.017 1.00 0.00 N ATOM 292 CA PHE A 19 58.106 66.811 -1.185 1.00 0.00 C ATOM 293 C PHE A 19 57.766 65.540 -0.335 1.00 0.00 C ATOM 294 O PHE A 19 57.470 65.623 0.861 1.00 0.00 O ATOM 295 CB PHE A 19 59.558 67.332 -0.949 1.00 0.00 C ATOM 296 CG PHE A 19 59.939 67.803 0.475 1.00 0.00 C ATOM 297 CD1 PHE A 19 59.690 69.120 0.877 1.00 0.00 C ATOM 298 CD2 PHE A 19 60.529 66.914 1.381 1.00 0.00 C ATOM 299 CE1 PHE A 19 60.036 69.545 2.157 1.00 0.00 C ATOM 300 CE2 PHE A 19 60.863 67.336 2.667 1.00 0.00 C ATOM 301 CZ PHE A 19 60.623 68.653 3.050 1.00 0.00 C ATOM 0 H PHE A 19 57.592 68.774 -0.600 1.00 0.00 H new ATOM 0 HA PHE A 19 58.006 66.447 -2.208 1.00 0.00 H new ATOM 0 HB2 PHE A 19 60.248 66.538 -1.234 1.00 0.00 H new ATOM 0 HB3 PHE A 19 59.730 68.163 -1.633 1.00 0.00 H new ATOM 0 HD1 PHE A 19 59.226 69.812 0.190 1.00 0.00 H new ATOM 0 HD2 PHE A 19 60.727 65.895 1.082 1.00 0.00 H new ATOM 0 HE1 PHE A 19 59.849 70.566 2.457 1.00 0.00 H new ATOM 0 HE2 PHE A 19 61.307 66.642 3.365 1.00 0.00 H new ATOM 0 HZ PHE A 19 60.893 68.983 4.042 1.00 0.00 H new ATOM 311 N PHE A 20 57.842 64.361 -0.968 1.00 0.00 N ATOM 312 CA PHE A 20 57.656 63.053 -0.285 1.00 0.00 C ATOM 313 C PHE A 20 58.647 62.023 -0.905 1.00 0.00 C ATOM 314 O PHE A 20 58.630 61.770 -2.115 1.00 0.00 O ATOM 315 CB PHE A 20 56.169 62.575 -0.276 1.00 0.00 C ATOM 316 CG PHE A 20 55.438 62.394 -1.623 1.00 0.00 C ATOM 317 CD1 PHE A 20 55.536 61.191 -2.332 1.00 0.00 C ATOM 318 CD2 PHE A 20 54.663 63.435 -2.146 1.00 0.00 C ATOM 319 CE1 PHE A 20 54.887 61.041 -3.556 1.00 0.00 C ATOM 320 CE2 PHE A 20 54.009 63.281 -3.366 1.00 0.00 C ATOM 321 CZ PHE A 20 54.123 62.085 -4.071 1.00 0.00 C ATOM 0 H PHE A 20 58.033 64.277 -1.966 1.00 0.00 H new ATOM 0 HA PHE A 20 57.893 63.162 0.773 1.00 0.00 H new ATOM 0 HB2 PHE A 20 56.132 61.621 0.250 1.00 0.00 H new ATOM 0 HB3 PHE A 20 55.597 63.288 0.317 1.00 0.00 H new ATOM 0 HD1 PHE A 20 56.117 60.375 -1.928 1.00 0.00 H new ATOM 0 HD2 PHE A 20 54.571 64.363 -1.601 1.00 0.00 H new ATOM 0 HE1 PHE A 20 54.977 60.115 -4.105 1.00 0.00 H new ATOM 0 HE2 PHE A 20 53.414 64.089 -3.765 1.00 0.00 H new ATOM 0 HZ PHE A 20 53.618 61.967 -5.018 1.00 0.00 H new ATOM 331 N ALA A 21 59.506 61.413 -0.073 1.00 0.00 N ATOM 332 CA ALA A 21 60.356 60.275 -0.505 1.00 0.00 C ATOM 333 C ALA A 21 59.534 58.962 -0.726 1.00 0.00 C ATOM 334 O ALA A 21 58.674 58.612 0.092 1.00 0.00 O ATOM 335 CB ALA A 21 61.439 60.112 0.578 1.00 0.00 C ATOM 0 H ALA A 21 59.635 61.683 0.902 1.00 0.00 H new ATOM 0 HA ALA A 21 60.806 60.478 -1.477 1.00 0.00 H new ATOM 0 HB1 ALA A 21 62.097 59.285 0.313 1.00 0.00 H new ATOM 0 HB2 ALA A 21 62.021 61.030 0.651 1.00 0.00 H new ATOM 0 HB3 ALA A 21 60.966 59.905 1.538 1.00 0.00 H new ATOM 341 N GLU A 22 59.780 58.249 -1.845 1.00 0.00 N ATOM 342 CA GLU A 22 59.037 56.997 -2.183 1.00 0.00 C ATOM 343 C GLU A 22 59.491 55.758 -1.323 1.00 0.00 C ATOM 344 O GLU A 22 60.218 54.860 -1.765 1.00 0.00 O ATOM 345 CB GLU A 22 59.123 56.743 -3.716 1.00 0.00 C ATOM 346 CG GLU A 22 58.272 57.669 -4.626 1.00 0.00 C ATOM 347 CD GLU A 22 58.399 57.340 -6.108 1.00 0.00 C ATOM 348 OE1 GLU A 22 59.405 57.743 -6.727 1.00 0.00 O ATOM 349 OE2 GLU A 22 57.486 56.689 -6.658 1.00 0.00 O ATOM 0 H GLU A 22 60.484 58.511 -2.535 1.00 0.00 H new ATOM 0 HA GLU A 22 57.989 57.137 -1.918 1.00 0.00 H new ATOM 0 HB2 GLU A 22 60.166 56.835 -4.018 1.00 0.00 H new ATOM 0 HB3 GLU A 22 58.826 55.712 -3.907 1.00 0.00 H new ATOM 0 HG2 GLU A 22 57.225 57.593 -4.332 1.00 0.00 H new ATOM 0 HG3 GLU A 22 58.574 58.704 -4.463 1.00 0.00 H new ATOM 356 N ASP A 23 58.988 55.719 -0.079 1.00 0.00 N ATOM 357 CA ASP A 23 59.224 54.620 0.895 1.00 0.00 C ATOM 358 C ASP A 23 57.996 54.548 1.864 1.00 0.00 C ATOM 359 O ASP A 23 58.020 55.016 3.005 1.00 0.00 O ATOM 360 CB ASP A 23 60.629 54.682 1.569 1.00 0.00 C ATOM 361 CG ASP A 23 60.988 55.898 2.432 1.00 0.00 C ATOM 362 OD1 ASP A 23 61.294 56.970 1.867 1.00 0.00 O ATOM 363 OD2 ASP A 23 61.011 55.767 3.674 1.00 0.00 O ATOM 0 H ASP A 23 58.394 56.460 0.293 1.00 0.00 H new ATOM 0 HA ASP A 23 59.279 53.662 0.377 1.00 0.00 H new ATOM 0 HB2 ASP A 23 60.734 53.794 2.192 1.00 0.00 H new ATOM 0 HB3 ASP A 23 61.376 54.607 0.779 1.00 0.00 H new ATOM 368 N VAL A 24 56.882 53.962 1.385 1.00 0.00 N ATOM 369 CA VAL A 24 55.614 53.853 2.169 1.00 0.00 C ATOM 370 C VAL A 24 54.868 52.562 1.697 1.00 0.00 C ATOM 371 O VAL A 24 54.013 52.602 0.809 1.00 0.00 O ATOM 372 CB VAL A 24 54.799 55.200 2.171 1.00 0.00 C ATOM 373 CG1 VAL A 24 54.238 55.677 0.810 1.00 0.00 C ATOM 374 CG2 VAL A 24 53.656 55.202 3.210 1.00 0.00 C ATOM 0 H VAL A 24 56.824 53.551 0.453 1.00 0.00 H new ATOM 0 HA VAL A 24 55.803 53.720 3.234 1.00 0.00 H new ATOM 0 HB VAL A 24 55.570 55.920 2.445 1.00 0.00 H new ATOM 0 HG11 VAL A 24 53.698 56.614 0.947 1.00 0.00 H new ATOM 0 HG12 VAL A 24 55.060 55.831 0.111 1.00 0.00 H new ATOM 0 HG13 VAL A 24 53.560 54.923 0.411 1.00 0.00 H new ATOM 0 HG21 VAL A 24 53.128 56.154 3.168 1.00 0.00 H new ATOM 0 HG22 VAL A 24 52.961 54.392 2.988 1.00 0.00 H new ATOM 0 HG23 VAL A 24 54.071 55.061 4.208 1.00 0.00 H new ATOM 384 N GLY A 25 55.248 51.394 2.254 1.00 0.00 N ATOM 385 CA GLY A 25 54.661 50.074 1.869 1.00 0.00 C ATOM 386 C GLY A 25 54.637 49.642 0.379 1.00 0.00 C ATOM 387 O GLY A 25 53.620 49.132 -0.093 1.00 0.00 O ATOM 0 H GLY A 25 55.963 51.328 2.978 1.00 0.00 H new ATOM 0 HA2 GLY A 25 55.202 49.305 2.421 1.00 0.00 H new ATOM 0 HA3 GLY A 25 53.632 50.060 2.228 1.00 0.00 H new ATOM 391 N SER A 26 55.756 49.809 -0.341 1.00 0.00 N ATOM 392 CA SER A 26 55.865 49.406 -1.771 1.00 0.00 C ATOM 393 C SER A 26 56.166 47.884 -1.944 1.00 0.00 C ATOM 394 O SER A 26 56.947 47.298 -1.182 1.00 0.00 O ATOM 395 CB SER A 26 56.966 50.282 -2.409 1.00 0.00 C ATOM 396 OG SER A 26 57.088 50.014 -3.807 1.00 0.00 O ATOM 0 H SER A 26 56.609 50.222 0.037 1.00 0.00 H new ATOM 0 HA SER A 26 54.910 49.564 -2.272 1.00 0.00 H new ATOM 0 HB2 SER A 26 56.732 51.335 -2.256 1.00 0.00 H new ATOM 0 HB3 SER A 26 57.919 50.092 -1.914 1.00 0.00 H new ATOM 0 HG SER A 26 57.790 50.582 -4.189 1.00 0.00 H new ATOM 402 N ASN A 27 55.583 47.255 -2.984 1.00 0.00 N ATOM 403 CA ASN A 27 55.838 45.822 -3.307 1.00 0.00 C ATOM 404 C ASN A 27 57.251 45.623 -3.963 1.00 0.00 C ATOM 405 O ASN A 27 57.419 45.661 -5.184 1.00 0.00 O ATOM 406 CB ASN A 27 54.636 45.321 -4.157 1.00 0.00 C ATOM 407 CG ASN A 27 54.562 43.801 -4.339 1.00 0.00 C ATOM 408 OD1 ASN A 27 55.107 43.230 -5.276 1.00 0.00 O ATOM 409 ND2 ASN A 27 53.886 43.091 -3.466 1.00 0.00 N ATOM 0 H ASN A 27 54.930 47.711 -3.621 1.00 0.00 H new ATOM 0 HA ASN A 27 55.891 45.207 -2.409 1.00 0.00 H new ATOM 0 HB2 ASN A 27 53.712 45.661 -3.689 1.00 0.00 H new ATOM 0 HB3 ASN A 27 54.686 45.788 -5.141 1.00 0.00 H new ATOM 0 HD21 ASN A 27 53.820 42.079 -3.573 1.00 0.00 H new ATOM 0 HD22 ASN A 27 53.427 43.552 -2.680 1.00 0.00 H new ATOM 416 N LYS A 28 58.267 45.436 -3.104 1.00 0.00 N ATOM 417 CA LYS A 28 59.678 45.225 -3.522 1.00 0.00 C ATOM 418 C LYS A 28 60.011 43.697 -3.568 1.00 0.00 C ATOM 419 O LYS A 28 59.580 42.913 -2.715 1.00 0.00 O ATOM 420 CB LYS A 28 60.615 45.970 -2.527 1.00 0.00 C ATOM 421 CG LYS A 28 60.642 47.520 -2.616 1.00 0.00 C ATOM 422 CD LYS A 28 61.537 48.159 -1.523 1.00 0.00 C ATOM 423 CE LYS A 28 61.708 49.693 -1.590 1.00 0.00 C ATOM 424 NZ LYS A 28 60.527 50.405 -1.033 1.00 0.00 N ATOM 0 H LYS A 28 58.140 45.426 -2.092 1.00 0.00 H new ATOM 0 HA LYS A 28 59.829 45.626 -4.524 1.00 0.00 H new ATOM 0 HB2 LYS A 28 60.323 45.693 -1.514 1.00 0.00 H new ATOM 0 HB3 LYS A 28 61.630 45.604 -2.678 1.00 0.00 H new ATOM 0 HG2 LYS A 28 61.005 47.819 -3.599 1.00 0.00 H new ATOM 0 HG3 LYS A 28 59.627 47.904 -2.521 1.00 0.00 H new ATOM 0 HD2 LYS A 28 61.122 47.903 -0.548 1.00 0.00 H new ATOM 0 HD3 LYS A 28 62.525 47.702 -1.579 1.00 0.00 H new ATOM 0 HE2 LYS A 28 62.602 49.984 -1.038 1.00 0.00 H new ATOM 0 HE3 LYS A 28 61.861 49.997 -2.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 60.188 51.107 -1.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 59.770 49.720 -0.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 60.796 50.887 -0.152 1.00 0.00 H new ATOM 438 N GLY A 29 60.820 43.291 -4.556 1.00 0.00 N ATOM 439 CA GLY A 29 61.210 41.868 -4.732 1.00 0.00 C ATOM 440 C GLY A 29 62.519 41.728 -5.524 1.00 0.00 C ATOM 441 O GLY A 29 63.594 41.625 -4.930 1.00 0.00 O ATOM 0 H GLY A 29 61.222 43.921 -5.250 1.00 0.00 H new ATOM 0 HA2 GLY A 29 61.325 41.399 -3.755 1.00 0.00 H new ATOM 0 HA3 GLY A 29 60.413 41.334 -5.250 1.00 0.00 H new ATOM 445 N ALA A 30 62.422 41.745 -6.861 1.00 0.00 N ATOM 446 CA ALA A 30 63.609 41.711 -7.752 1.00 0.00 C ATOM 447 C ALA A 30 64.270 43.112 -7.955 1.00 0.00 C ATOM 448 O ALA A 30 63.594 44.091 -8.291 1.00 0.00 O ATOM 449 CB ALA A 30 63.132 41.127 -9.095 1.00 0.00 C ATOM 0 H ALA A 30 61.533 41.782 -7.359 1.00 0.00 H new ATOM 0 HA ALA A 30 64.387 41.098 -7.297 1.00 0.00 H new ATOM 0 HB1 ALA A 30 63.971 41.080 -9.790 1.00 0.00 H new ATOM 0 HB2 ALA A 30 62.736 40.124 -8.936 1.00 0.00 H new ATOM 0 HB3 ALA A 30 62.351 41.763 -9.511 1.00 0.00 H new ATOM 455 N ILE A 31 65.599 43.190 -7.776 1.00 0.00 N ATOM 456 CA ILE A 31 66.392 44.433 -8.031 1.00 0.00 C ATOM 457 C ILE A 31 67.746 44.033 -8.709 1.00 0.00 C ATOM 458 O ILE A 31 68.503 43.216 -8.173 1.00 0.00 O ATOM 459 CB ILE A 31 66.587 45.357 -6.769 1.00 0.00 C ATOM 460 CG1 ILE A 31 67.227 44.681 -5.516 1.00 0.00 C ATOM 461 CG2 ILE A 31 65.275 46.083 -6.373 1.00 0.00 C ATOM 462 CD1 ILE A 31 68.068 45.626 -4.637 1.00 0.00 C ATOM 0 H ILE A 31 66.164 42.405 -7.452 1.00 0.00 H new ATOM 0 HA ILE A 31 65.815 45.062 -8.709 1.00 0.00 H new ATOM 0 HB ILE A 31 67.325 46.084 -7.108 1.00 0.00 H new ATOM 0 HG12 ILE A 31 66.433 44.250 -4.907 1.00 0.00 H new ATOM 0 HG13 ILE A 31 67.858 43.856 -5.847 1.00 0.00 H new ATOM 0 HG21 ILE A 31 65.455 46.709 -5.499 1.00 0.00 H new ATOM 0 HG22 ILE A 31 64.939 46.706 -7.202 1.00 0.00 H new ATOM 0 HG23 ILE A 31 64.507 45.345 -6.139 1.00 0.00 H new ATOM 0 HD11 ILE A 31 68.473 45.071 -3.791 1.00 0.00 H new ATOM 0 HD12 ILE A 31 68.887 46.038 -5.226 1.00 0.00 H new ATOM 0 HD13 ILE A 31 67.440 46.438 -4.271 1.00 0.00 H new ATOM 474 N ILE A 32 68.065 44.604 -9.890 1.00 0.00 N ATOM 475 CA ILE A 32 69.371 44.351 -10.582 1.00 0.00 C ATOM 476 C ILE A 32 70.546 45.179 -9.956 1.00 0.00 C ATOM 477 O ILE A 32 70.381 46.326 -9.529 1.00 0.00 O ATOM 478 CB ILE A 32 69.287 44.463 -12.154 1.00 0.00 C ATOM 479 CG1 ILE A 32 68.751 45.789 -12.779 1.00 0.00 C ATOM 480 CG2 ILE A 32 68.495 43.278 -12.763 1.00 0.00 C ATOM 481 CD1 ILE A 32 69.704 46.996 -12.737 1.00 0.00 C ATOM 0 H ILE A 32 67.447 45.242 -10.391 1.00 0.00 H new ATOM 0 HA ILE A 32 69.609 43.304 -10.397 1.00 0.00 H new ATOM 0 HB ILE A 32 70.344 44.444 -12.421 1.00 0.00 H new ATOM 0 HG12 ILE A 32 68.489 45.596 -13.819 1.00 0.00 H new ATOM 0 HG13 ILE A 32 67.830 46.062 -12.264 1.00 0.00 H new ATOM 0 HG21 ILE A 32 68.456 43.385 -13.847 1.00 0.00 H new ATOM 0 HG22 ILE A 32 68.990 42.341 -12.509 1.00 0.00 H new ATOM 0 HG23 ILE A 32 67.481 43.273 -12.362 1.00 0.00 H new ATOM 0 HD11 ILE A 32 69.221 47.857 -13.200 1.00 0.00 H new ATOM 0 HD12 ILE A 32 69.949 47.231 -11.701 1.00 0.00 H new ATOM 0 HD13 ILE A 32 70.618 46.757 -13.280 1.00 0.00 H new ATOM 493 N GLY A 33 71.745 44.576 -9.911 1.00 0.00 N ATOM 494 CA GLY A 33 72.961 45.242 -9.379 1.00 0.00 C ATOM 495 C GLY A 33 74.231 44.709 -10.060 1.00 0.00 C ATOM 496 O GLY A 33 74.827 43.737 -9.592 1.00 0.00 O ATOM 0 H GLY A 33 71.906 43.623 -10.237 1.00 0.00 H new ATOM 0 HA2 GLY A 33 72.887 46.318 -9.534 1.00 0.00 H new ATOM 0 HA3 GLY A 33 73.027 45.079 -8.303 1.00 0.00 H new ATOM 500 N LEU A 34 74.634 45.345 -11.170 1.00 0.00 N ATOM 501 CA LEU A 34 75.848 44.949 -11.935 1.00 0.00 C ATOM 502 C LEU A 34 77.102 45.689 -11.366 1.00 0.00 C ATOM 503 O LEU A 34 77.188 46.922 -11.409 1.00 0.00 O ATOM 504 CB LEU A 34 75.580 45.260 -13.437 1.00 0.00 C ATOM 505 CG LEU A 34 76.610 44.709 -14.464 1.00 0.00 C ATOM 506 CD1 LEU A 34 76.463 43.194 -14.708 1.00 0.00 C ATOM 507 CD2 LEU A 34 76.462 45.441 -15.810 1.00 0.00 C ATOM 0 H LEU A 34 74.139 46.143 -11.568 1.00 0.00 H new ATOM 0 HA LEU A 34 76.058 43.884 -11.837 1.00 0.00 H new ATOM 0 HB2 LEU A 34 74.598 44.864 -13.696 1.00 0.00 H new ATOM 0 HB3 LEU A 34 75.528 46.342 -13.555 1.00 0.00 H new ATOM 0 HG LEU A 34 77.596 44.886 -14.034 1.00 0.00 H new ATOM 0 HD11 LEU A 34 77.208 42.868 -15.433 1.00 0.00 H new ATOM 0 HD12 LEU A 34 76.611 42.658 -13.770 1.00 0.00 H new ATOM 0 HD13 LEU A 34 75.465 42.983 -15.093 1.00 0.00 H new ATOM 0 HD21 LEU A 34 77.188 45.046 -16.521 1.00 0.00 H new ATOM 0 HD22 LEU A 34 75.455 45.289 -16.198 1.00 0.00 H new ATOM 0 HD23 LEU A 34 76.638 46.507 -15.666 1.00 0.00 H new ATOM 519 N MET A 35 78.070 44.928 -10.830 1.00 0.00 N ATOM 520 CA MET A 35 79.330 45.494 -10.279 1.00 0.00 C ATOM 521 C MET A 35 80.412 45.579 -11.402 1.00 0.00 C ATOM 522 O MET A 35 80.842 44.559 -11.952 1.00 0.00 O ATOM 523 CB MET A 35 79.750 44.605 -9.075 1.00 0.00 C ATOM 524 CG MET A 35 80.844 45.191 -8.160 1.00 0.00 C ATOM 525 SD MET A 35 80.238 46.656 -7.297 1.00 0.00 S ATOM 526 CE MET A 35 81.665 47.007 -6.253 1.00 0.00 C ATOM 0 H MET A 35 78.011 43.912 -10.763 1.00 0.00 H new ATOM 0 HA MET A 35 79.198 46.515 -9.921 1.00 0.00 H new ATOM 0 HB2 MET A 35 78.866 44.404 -8.470 1.00 0.00 H new ATOM 0 HB3 MET A 35 80.099 43.646 -9.459 1.00 0.00 H new ATOM 0 HG2 MET A 35 81.159 44.440 -7.435 1.00 0.00 H new ATOM 0 HG3 MET A 35 81.721 45.449 -8.753 1.00 0.00 H new ATOM 0 HE1 MET A 35 81.463 47.890 -5.646 1.00 0.00 H new ATOM 0 HE2 MET A 35 81.858 46.155 -5.601 1.00 0.00 H new ATOM 0 HE3 MET A 35 82.538 47.189 -6.880 1.00 0.00 H new ATOM 536 N VAL A 36 80.849 46.803 -11.743 1.00 0.00 N ATOM 537 CA VAL A 36 81.927 47.027 -12.754 1.00 0.00 C ATOM 538 C VAL A 36 83.245 47.269 -11.949 1.00 0.00 C ATOM 539 O VAL A 36 83.450 48.344 -11.374 1.00 0.00 O ATOM 540 CB VAL A 36 81.553 48.177 -13.755 1.00 0.00 C ATOM 541 CG1 VAL A 36 82.659 48.463 -14.802 1.00 0.00 C ATOM 542 CG2 VAL A 36 80.249 47.915 -14.552 1.00 0.00 C ATOM 0 H VAL A 36 80.478 47.663 -11.339 1.00 0.00 H new ATOM 0 HA VAL A 36 82.063 46.162 -13.403 1.00 0.00 H new ATOM 0 HB VAL A 36 81.420 49.034 -13.095 1.00 0.00 H new ATOM 0 HG11 VAL A 36 82.336 49.268 -15.462 1.00 0.00 H new ATOM 0 HG12 VAL A 36 83.576 48.758 -14.291 1.00 0.00 H new ATOM 0 HG13 VAL A 36 82.845 47.564 -15.390 1.00 0.00 H new ATOM 0 HG21 VAL A 36 80.057 48.753 -15.222 1.00 0.00 H new ATOM 0 HG22 VAL A 36 80.357 47.001 -15.136 1.00 0.00 H new ATOM 0 HG23 VAL A 36 79.415 47.806 -13.859 1.00 0.00 H new ATOM 552 N GLY A 37 84.115 46.250 -11.886 1.00 0.00 N ATOM 553 CA GLY A 37 85.361 46.325 -11.083 1.00 0.00 C ATOM 554 C GLY A 37 86.245 45.080 -11.257 1.00 0.00 C ATOM 555 O GLY A 37 87.129 45.072 -12.115 1.00 0.00 O ATOM 0 H GLY A 37 83.987 45.365 -12.376 1.00 0.00 H new ATOM 0 HA2 GLY A 37 85.925 47.211 -11.374 1.00 0.00 H new ATOM 0 HA3 GLY A 37 85.105 46.441 -10.030 1.00 0.00 H new ATOM 559 N GLY A 38 86.002 44.037 -10.446 1.00 0.00 N ATOM 560 CA GLY A 38 86.742 42.749 -10.557 1.00 0.00 C ATOM 561 C GLY A 38 86.105 41.729 -11.524 1.00 0.00 C ATOM 562 O GLY A 38 86.486 41.672 -12.694 1.00 0.00 O ATOM 0 H GLY A 38 85.302 44.051 -9.704 1.00 0.00 H new ATOM 0 HA2 GLY A 38 87.760 42.956 -10.886 1.00 0.00 H new ATOM 0 HA3 GLY A 38 86.812 42.298 -9.567 1.00 0.00 H new ATOM 566 N VAL A 39 85.144 40.926 -11.036 1.00 0.00 N ATOM 567 CA VAL A 39 84.359 39.990 -11.903 1.00 0.00 C ATOM 568 C VAL A 39 83.119 40.729 -12.515 1.00 0.00 C ATOM 569 O VAL A 39 82.252 41.207 -11.776 1.00 0.00 O ATOM 570 CB VAL A 39 83.984 38.641 -11.186 1.00 0.00 C ATOM 571 CG1 VAL A 39 85.208 37.734 -10.916 1.00 0.00 C ATOM 572 CG2 VAL A 39 83.159 38.745 -9.880 1.00 0.00 C ATOM 0 H VAL A 39 84.882 40.896 -10.051 1.00 0.00 H new ATOM 0 HA VAL A 39 85.005 39.685 -12.726 1.00 0.00 H new ATOM 0 HB VAL A 39 83.326 38.193 -11.931 1.00 0.00 H new ATOM 0 HG11 VAL A 39 84.881 36.820 -10.420 1.00 0.00 H new ATOM 0 HG12 VAL A 39 85.689 37.482 -11.861 1.00 0.00 H new ATOM 0 HG13 VAL A 39 85.917 38.260 -10.277 1.00 0.00 H new ATOM 0 HG21 VAL A 39 82.969 37.745 -9.489 1.00 0.00 H new ATOM 0 HG22 VAL A 39 83.716 39.323 -9.143 1.00 0.00 H new ATOM 0 HG23 VAL A 39 82.210 39.240 -10.087 1.00 0.00 H new ATOM 582 N VAL A 40 83.052 40.829 -13.858 1.00 0.00 N ATOM 583 CA VAL A 40 81.868 41.394 -14.577 1.00 0.00 C ATOM 584 C VAL A 40 80.878 40.258 -14.964 1.00 0.00 C ATOM 585 O VAL A 40 81.229 39.358 -15.766 1.00 0.00 O ATOM 586 CB VAL A 40 82.238 42.327 -15.787 1.00 0.00 C ATOM 587 CG1 VAL A 40 82.879 43.663 -15.351 1.00 0.00 C ATOM 588 CG2 VAL A 40 83.107 41.708 -16.910 1.00 0.00 C ATOM 589 OXT VAL A 40 79.731 40.272 -14.461 1.00 0.00 O ATOM 0 H VAL A 40 83.803 40.527 -14.479 1.00 0.00 H new ATOM 0 HA VAL A 40 81.362 42.061 -13.879 1.00 0.00 H new ATOM 0 HB VAL A 40 81.253 42.497 -16.222 1.00 0.00 H new ATOM 0 HG11 VAL A 40 83.110 44.260 -16.233 1.00 0.00 H new ATOM 0 HG12 VAL A 40 82.183 44.210 -14.715 1.00 0.00 H new ATOM 0 HG13 VAL A 40 83.796 43.463 -14.797 1.00 0.00 H new ATOM 0 HG21 VAL A 40 83.290 42.455 -17.682 1.00 0.00 H new ATOM 0 HG22 VAL A 40 84.058 41.377 -16.493 1.00 0.00 H new ATOM 0 HG23 VAL A 40 82.586 40.856 -17.346 1.00 0.00 H new TER 599 VAL A 40 HETATM 600 CG1 23Y A 101 65.141 67.779 0.908 1.00 0.00 C HETATM 601 CG9 23Y A 101 64.451 67.046 1.883 1.00 0.00 C HETATM 602 CG8 23Y A 101 65.091 66.639 3.048 1.00 0.00 C HETATM 603 OG2 23Y A 101 64.624 68.229 -0.278 1.00 0.00 O HETATM 604 CG3 23Y A 101 65.636 69.085 -0.881 1.00 0.00 C HETATM 605 CG5 23Y A 101 66.515 68.091 1.101 1.00 0.00 C HETATM 606 CG6 23Y A 101 67.207 67.641 2.285 1.00 0.00 C HETATM 607 CG7 23Y A 101 66.451 66.936 3.241 1.00 0.00 C HETATM 608 CG4 23Y A 101 66.999 68.822 -0.154 1.00 0.00 C HETATM 609 CB1 23Y A 101 65.470 67.714 -3.048 1.00 0.00 C HETATM 610 CB2 23Y A 101 65.513 67.612 -4.437 1.00 0.00 C HETATM 611 CB3 23Y A 101 65.792 68.735 -5.208 1.00 0.00 C HETATM 612 OB3 23Y A 101 65.829 68.631 -6.573 1.00 0.00 O HETATM 613 CB4 23Y A 101 66.036 69.960 -4.597 1.00 0.00 C HETATM 614 CB5 23Y A 101 65.998 70.065 -3.208 1.00 0.00 C HETATM 615 CB6 23Y A 101 65.705 68.944 -2.420 1.00 0.00 C HETATM 616 CC1 23Y A 101 68.978 70.276 -0.829 1.00 0.00 C HETATM 617 CC2 23Y A 101 69.782 71.407 -0.711 1.00 0.00 C HETATM 618 OC2 23Y A 101 70.869 71.571 -1.525 1.00 0.00 O HETATM 619 CC3 23Y A 101 69.484 72.375 0.242 1.00 0.00 C HETATM 620 CC4 23Y A 101 68.382 72.219 1.074 1.00 0.00 C HETATM 621 OC4 23Y A 101 68.104 73.176 2.012 1.00 0.00 O HETATM 622 CC5 23Y A 101 67.572 71.093 0.956 1.00 0.00 C HETATM 623 CC6 23Y A 101 67.867 70.102 0.007 1.00 0.00 C HETATM 624 CD1 23Y A 101 68.715 67.900 2.454 1.00 0.00 C HETATM 625 CD2 23Y A 101 69.518 67.583 3.490 1.00 0.00 C HETATM 626 CE1 23Y A 101 73.147 68.759 2.897 1.00 0.00 C HETATM 627 CE2 23Y A 101 73.758 68.303 4.061 1.00 0.00 C HETATM 628 OE2 23Y A 101 75.096 68.521 4.256 1.00 0.00 O HETATM 629 CE3 23Y A 101 73.012 67.628 5.021 1.00 0.00 C HETATM 630 CE4 23Y A 101 71.653 67.407 4.820 1.00 0.00 C HETATM 631 CE5 23Y A 101 71.019 67.858 3.652 1.00 0.00 C HETATM 632 CE6 23Y A 101 71.787 68.541 2.692 1.00 0.00 C HETATM 633 CF5 23Y A 101 66.145 63.710 6.258 1.00 0.00 C HETATM 634 OF 23Y A 101 65.694 64.392 5.054 1.00 0.00 O HETATM 635 CF1 23Y A 101 64.654 65.401 5.222 1.00 0.00 C HETATM 636 OF1 23Y A 101 64.269 65.928 3.925 1.00 0.00 O HETATM 637 CF2 23Y A 101 63.398 64.760 5.876 1.00 0.00 C HETATM 638 OF2 23Y A 101 62.460 65.782 6.214 1.00 0.00 O HETATM 639 CF3 23Y A 101 63.755 63.952 7.150 1.00 0.00 C HETATM 640 OF3 23Y A 101 62.619 63.190 7.552 1.00 0.00 O HETATM 641 CF4 23Y A 101 64.943 62.981 6.923 1.00 0.00 C HETATM 642 OF4 23Y A 101 65.341 62.414 8.171 1.00 0.00 O HETATM 643 CF6 23Y A 101 67.280 62.744 5.868 1.00 0.00 C HETATM 644 OF6 23Y A 101 68.385 63.452 5.309 1.00 0.00 O HETATM 0 HOF4 23Y A 101 64.577 61.959 8.582 1.00 0.00 H new HETATM 0 HOF3 23Y A 101 62.782 62.802 8.437 1.00 0.00 H new HETATM 0 HOF2 23Y A 101 61.668 65.376 6.625 1.00 0.00 H new HETATM 0 HOE2 23Y A 101 75.367 68.142 5.118 1.00 0.00 H new HETATM 0 HOC4 23Y A 101 67.301 72.920 2.512 1.00 0.00 H new HETATM 0 HOC2 23Y A 101 71.316 72.416 -1.308 1.00 0.00 H new HETATM 0 HOB3 23Y A 101 66.036 69.506 -6.962 1.00 0.00 H new HETATM 0 HF62 23Y A 101 67.607 62.188 6.747 1.00 0.00 H new HETATM 0 HF61 23Y A 101 66.910 62.014 5.148 1.00 0.00 H new HETATM 0 HCG9 23Y A 101 63.403 66.793 1.726 1.00 0.00 H new HETATM 0 HCG7 23Y A 101 66.936 66.610 4.161 1.00 0.00 H new HETATM 0 HCG4 23Y A 101 67.733 68.221 -0.691 1.00 0.00 H new HETATM 0 HCG3 23Y A 101 65.365 70.131 -0.737 1.00 0.00 H new HETATM 0 HCF6 23Y A 101 68.063 64.267 4.870 1.00 0.00 H new HETATM 0 HCF5 23Y A 101 66.534 64.415 6.992 1.00 0.00 H new HETATM 0 HCF4 23Y A 101 64.618 62.188 6.249 1.00 0.00 H new HETATM 0 HCF3 23Y A 101 64.047 64.668 7.918 1.00 0.00 H new HETATM 0 HCF2 23Y A 101 62.965 64.070 5.151 1.00 0.00 H new HETATM 0 HCF1 23Y A 101 65.042 66.199 5.855 1.00 0.00 H new HETATM 0 HCE6 23Y A 101 71.313 68.903 1.779 1.00 0.00 H new HETATM 0 HCE4 23Y A 101 71.075 66.878 5.578 1.00 0.00 H new HETATM 0 HCE3 23Y A 101 73.492 67.272 5.932 1.00 0.00 H new HETATM 0 HCE1 23Y A 101 73.733 69.287 2.145 1.00 0.00 H new HETATM 0 HCD2 23Y A 101 69.039 67.064 4.320 1.00 0.00 H new HETATM 0 HCD1 23Y A 101 69.201 68.410 1.622 1.00 0.00 H new HETATM 0 HCC5 23Y A 101 66.703 70.980 1.605 1.00 0.00 H new HETATM 0 HCC3 23Y A 101 70.116 73.258 0.337 1.00 0.00 H new HETATM 0 HCC1 23Y A 101 69.215 69.520 -1.578 1.00 0.00 H new HETATM 0 HCB5 23Y A 101 66.197 71.025 -2.732 1.00 0.00 H new HETATM 0 HCB4 23Y A 101 66.257 70.838 -5.204 1.00 0.00 H new HETATM 0 HCB2 23Y A 101 65.328 66.652 -4.919 1.00 0.00 H new HETATM 0 HCB1 23Y A 101 65.252 66.831 -2.446 1.00 0.00 H new HETATM 677 CG1 23Y A 102 71.391 40.022 0.858 1.00 0.00 C HETATM 678 CG9 23Y A 102 72.187 40.729 1.782 1.00 0.00 C HETATM 679 CG8 23Y A 102 71.688 41.885 2.393 1.00 0.00 C HETATM 680 OG2 23Y A 102 71.738 38.881 0.182 1.00 0.00 O HETATM 681 CG3 23Y A 102 70.534 38.398 -0.483 1.00 0.00 C HETATM 682 CG5 23Y A 102 70.085 40.498 0.539 1.00 0.00 C HETATM 683 CG6 23Y A 102 69.587 41.710 1.137 1.00 0.00 C HETATM 684 CG7 23Y A 102 70.417 42.355 2.066 1.00 0.00 C HETATM 685 CG4 23Y A 102 69.494 39.569 -0.523 1.00 0.00 C HETATM 686 CB1 23Y A 102 70.061 36.659 -2.291 1.00 0.00 C HETATM 687 CB2 23Y A 102 70.306 36.073 -3.531 1.00 0.00 C HETATM 688 CB3 23Y A 102 71.309 36.577 -4.353 1.00 0.00 C HETATM 689 OB3 23Y A 102 71.546 35.993 -5.568 1.00 0.00 O HETATM 690 CB4 23Y A 102 72.068 37.670 -3.940 1.00 0.00 C HETATM 691 CB5 23Y A 102 71.822 38.259 -2.702 1.00 0.00 C HETATM 692 CB6 23Y A 102 70.819 37.757 -1.862 1.00 0.00 C HETATM 693 CC1 23Y A 102 67.202 39.075 -1.519 1.00 0.00 C HETATM 694 CC2 23Y A 102 65.875 38.663 -1.431 1.00 0.00 C HETATM 695 OC2 23Y A 102 65.094 38.646 -2.554 1.00 0.00 O HETATM 696 CC3 23Y A 102 65.349 38.266 -0.206 1.00 0.00 C HETATM 697 CC4 23Y A 102 66.149 38.275 0.932 1.00 0.00 C HETATM 698 OC4 23Y A 102 65.618 37.887 2.133 1.00 0.00 O HETATM 699 CC5 23Y A 102 67.478 38.679 0.848 1.00 0.00 C HETATM 700 CC6 23Y A 102 68.018 39.093 -0.380 1.00 0.00 C HETATM 701 CD1 23Y A 102 68.211 42.277 0.751 1.00 0.00 C HETATM 702 CD2 23Y A 102 67.588 43.369 1.240 1.00 0.00 C HETATM 703 CE1 23Y A 102 64.121 43.863 -0.368 1.00 0.00 C HETATM 704 CE2 23Y A 102 63.712 45.033 0.268 1.00 0.00 C HETATM 705 OE2 23Y A 102 62.482 45.555 0.000 1.00 0.00 O HETATM 706 CE3 23Y A 102 64.542 45.656 1.190 1.00 0.00 C HETATM 707 CE4 23Y A 102 65.786 45.109 1.488 1.00 0.00 C HETATM 708 CE5 23Y A 102 66.215 43.928 0.862 1.00 0.00 C HETATM 709 CE6 23Y A 102 65.364 43.313 -0.071 1.00 0.00 C HETATM 710 CF5 23Y A 102 74.694 40.758 5.526 1.00 0.00 C HETATM 711 OF 23Y A 102 73.606 41.078 4.615 1.00 0.00 O HETATM 712 CF1 23Y A 102 73.662 42.364 3.921 1.00 0.00 C HETATM 713 OF1 23Y A 102 72.359 42.652 3.348 1.00 0.00 O HETATM 714 CF2 23Y A 102 74.030 43.552 4.870 1.00 0.00 C HETATM 715 OF2 23Y A 102 75.301 44.094 4.509 1.00 0.00 O HETATM 716 CF3 23Y A 102 74.065 43.152 6.368 1.00 0.00 C HETATM 717 OF3 23Y A 102 72.724 42.986 6.829 1.00 0.00 O HETATM 718 CF4 23Y A 102 74.834 41.834 6.653 1.00 0.00 C HETATM 719 OF4 23Y A 102 76.216 42.126 6.849 1.00 0.00 O HETATM 720 CF6 23Y A 102 74.416 39.346 6.068 1.00 0.00 C HETATM 721 OF6 23Y A 102 75.486 38.887 6.894 1.00 0.00 O HETATM 0 HOF4 23Y A 102 76.311 42.801 7.553 1.00 0.00 H new HETATM 0 HOF3 23Y A 102 72.296 42.257 6.333 1.00 0.00 H new HETATM 0 HOF2 23Y A 102 75.993 43.724 5.096 1.00 0.00 H new HETATM 0 HOE2 23Y A 102 62.351 46.371 0.527 1.00 0.00 H new HETATM 0 HOC4 23Y A 102 66.305 37.948 2.829 1.00 0.00 H new HETATM 0 HOC2 23Y A 102 64.195 38.332 -2.323 1.00 0.00 H new HETATM 0 HOB3 23Y A 102 72.277 36.464 -6.020 1.00 0.00 H new HETATM 0 HF62 23Y A 102 73.488 39.350 6.640 1.00 0.00 H new HETATM 0 HF61 23Y A 102 74.274 38.656 5.236 1.00 0.00 H new HETATM 0 HCG9 23Y A 102 73.190 40.376 2.020 1.00 0.00 H new HETATM 0 HCG7 23Y A 102 70.053 43.260 2.552 1.00 0.00 H new HETATM 0 HCG4 23Y A 102 69.374 40.091 -1.473 1.00 0.00 H new HETATM 0 HCG3 23Y A 102 70.105 37.575 0.088 1.00 0.00 H new HETATM 0 HCF6 23Y A 102 75.281 37.988 7.226 1.00 0.00 H new HETATM 0 HCF5 23Y A 102 75.656 40.770 5.014 1.00 0.00 H new HETATM 0 HCF4 23Y A 102 74.385 41.406 7.549 1.00 0.00 H new HETATM 0 HCF3 23Y A 102 74.592 43.952 6.888 1.00 0.00 H new HETATM 0 HCF2 23Y A 102 73.242 44.294 4.746 1.00 0.00 H new HETATM 0 HCF1 23Y A 102 74.438 42.277 3.160 1.00 0.00 H new HETATM 0 HCE6 23Y A 102 65.681 42.396 -0.567 1.00 0.00 H new HETATM 0 HCE4 23Y A 102 66.433 45.602 2.214 1.00 0.00 H new HETATM 0 HCE3 23Y A 102 64.219 46.574 1.681 1.00 0.00 H new HETATM 0 HCE1 23Y A 102 63.469 43.380 -1.096 1.00 0.00 H new HETATM 0 HCD2 23Y A 102 68.133 43.925 2.003 1.00 0.00 H new HETATM 0 HCD1 23Y A 102 67.669 41.725 -0.017 1.00 0.00 H new HETATM 0 HCC5 23Y A 102 68.103 38.674 1.741 1.00 0.00 H new HETATM 0 HCC3 23Y A 102 64.309 37.948 -0.138 1.00 0.00 H new HETATM 0 HCC1 23Y A 102 67.609 39.386 -2.481 1.00 0.00 H new HETATM 0 HCB5 23Y A 102 72.414 39.117 -2.384 1.00 0.00 H new HETATM 0 HCB4 23Y A 102 72.853 38.064 -4.585 1.00 0.00 H new HETATM 0 HCB2 23Y A 102 69.712 35.219 -3.857 1.00 0.00 H new HETATM 0 HCB1 23Y A 102 69.274 36.261 -1.650 1.00 0.00 H new