USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 381 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 140:sc= -0.0444 (180deg=-0.352) USER MOD Single : A 4 SER OG : rot 180:sc= 0.00385 USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -0.0663 K(o=-0.066,f=-1.9) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -1.01 K(o=-1,f=-4.4!) USER MOD Single : A 32 GLN : amide:sc= -0.765 X(o=-0.76,f=-1) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 165:sc=-0.00965 (180deg=-0.177) USER MOD Single : A 47 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -7.272 -5.153 -10.151 1.00 0.00 N ATOM 2 CA MET A 1 -6.292 -6.204 -9.903 1.00 0.00 C ATOM 3 C MET A 1 -4.988 -5.617 -9.372 1.00 0.00 C ATOM 4 O MET A 1 -4.554 -4.551 -9.806 1.00 0.00 O ATOM 5 CB MET A 1 -6.024 -6.994 -11.185 1.00 0.00 C ATOM 6 CG MET A 1 -5.494 -6.140 -12.326 1.00 0.00 C ATOM 7 SD MET A 1 -5.358 -7.055 -13.873 1.00 0.00 S ATOM 8 CE MET A 1 -6.500 -6.142 -14.908 1.00 0.00 C ATOM 0 H1 MET A 1 -7.787 -5.359 -11.031 1.00 0.00 H new ATOM 0 H2 MET A 1 -7.944 -5.111 -9.359 1.00 0.00 H new ATOM 0 H3 MET A 1 -6.785 -4.238 -10.241 1.00 0.00 H new ATOM 0 HA MET A 1 -6.701 -6.877 -9.149 1.00 0.00 H new ATOM 0 HB2 MET A 1 -5.306 -7.786 -10.971 1.00 0.00 H new ATOM 0 HB3 MET A 1 -6.947 -7.478 -11.503 1.00 0.00 H new ATOM 0 HG2 MET A 1 -6.154 -5.285 -12.471 1.00 0.00 H new ATOM 0 HG3 MET A 1 -4.515 -5.745 -12.055 1.00 0.00 H new ATOM 0 HE1 MET A 1 -6.527 -6.589 -15.902 1.00 0.00 H new ATOM 0 HE2 MET A 1 -7.497 -6.176 -14.468 1.00 0.00 H new ATOM 0 HE3 MET A 1 -6.172 -5.105 -14.985 1.00 0.00 H new ATOM 18 N GLY A 2 -4.368 -6.320 -8.429 1.00 0.00 N ATOM 19 CA GLY A 2 -3.120 -5.852 -7.855 1.00 0.00 C ATOM 20 C GLY A 2 -1.982 -5.861 -8.855 1.00 0.00 C ATOM 21 O GLY A 2 -1.829 -6.809 -9.625 1.00 0.00 O ATOM 0 H GLY A 2 -4.708 -7.205 -8.052 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.256 -4.840 -7.474 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.857 -6.481 -7.004 1.00 0.00 H new ATOM 25 N VAL A 3 -1.180 -4.800 -8.846 1.00 0.00 N ATOM 26 CA VAL A 3 -0.050 -4.689 -9.761 1.00 0.00 C ATOM 27 C VAL A 3 1.262 -4.539 -8.997 1.00 0.00 C ATOM 28 O VAL A 3 2.296 -5.064 -9.411 1.00 0.00 O ATOM 29 CB VAL A 3 -0.215 -3.491 -10.715 1.00 0.00 C ATOM 30 CG1 VAL A 3 -1.312 -3.766 -11.732 1.00 0.00 C ATOM 31 CG2 VAL A 3 -0.511 -2.222 -9.930 1.00 0.00 C ATOM 0 H VAL A 3 -1.292 -4.006 -8.216 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.025 -5.608 -10.346 1.00 0.00 H new ATOM 0 HB VAL A 3 0.721 -3.347 -11.255 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.414 -2.909 -12.397 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.054 -4.650 -12.316 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.255 -3.937 -11.213 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.625 -1.386 -10.620 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.432 -2.352 -9.362 1.00 0.00 H new ATOM 0 HG23 VAL A 3 0.312 -2.018 -9.245 1.00 0.00 H new ATOM 41 N SER A 4 1.211 -3.821 -7.880 1.00 0.00 N ATOM 42 CA SER A 4 2.396 -3.599 -7.060 1.00 0.00 C ATOM 43 C SER A 4 2.291 -4.353 -5.738 1.00 0.00 C ATOM 44 O SER A 4 1.892 -3.790 -4.718 1.00 0.00 O ATOM 45 CB SER A 4 2.585 -2.104 -6.793 1.00 0.00 C ATOM 46 OG SER A 4 1.339 -1.461 -6.588 1.00 0.00 O ATOM 0 H SER A 4 0.362 -3.383 -7.522 1.00 0.00 H new ATOM 0 HA SER A 4 3.261 -3.976 -7.606 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.218 -1.965 -5.917 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.101 -1.643 -7.635 1.00 0.00 H new ATOM 0 HG SER A 4 1.487 -0.507 -6.418 1.00 0.00 H new ATOM 52 N VAL A 5 2.651 -5.632 -5.764 1.00 0.00 N ATOM 53 CA VAL A 5 2.598 -6.466 -4.568 1.00 0.00 C ATOM 54 C VAL A 5 4.000 -6.817 -4.082 1.00 0.00 C ATOM 55 O VAL A 5 4.234 -7.913 -3.572 1.00 0.00 O ATOM 56 CB VAL A 5 1.815 -7.766 -4.825 1.00 0.00 C ATOM 57 CG1 VAL A 5 0.322 -7.484 -4.904 1.00 0.00 C ATOM 58 CG2 VAL A 5 2.306 -8.442 -6.096 1.00 0.00 C ATOM 0 H VAL A 5 2.983 -6.114 -6.600 1.00 0.00 H new ATOM 0 HA VAL A 5 2.084 -5.888 -3.800 1.00 0.00 H new ATOM 0 HB VAL A 5 1.989 -8.445 -3.990 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.215 -8.415 -5.086 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -0.016 -7.048 -3.964 1.00 0.00 H new ATOM 0 HG13 VAL A 5 0.126 -6.787 -5.719 1.00 0.00 H new ATOM 0 HG21 VAL A 5 1.741 -9.359 -6.262 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.165 -7.771 -6.943 1.00 0.00 H new ATOM 0 HG23 VAL A 5 3.365 -8.681 -5.995 1.00 0.00 H new ATOM 68 N MET A 6 4.928 -5.879 -4.241 1.00 0.00 N ATOM 69 CA MET A 6 6.307 -6.090 -3.816 1.00 0.00 C ATOM 70 C MET A 6 6.365 -6.518 -2.353 1.00 0.00 C ATOM 71 O MET A 6 7.242 -7.286 -1.957 1.00 0.00 O ATOM 72 CB MET A 6 7.126 -4.813 -4.018 1.00 0.00 C ATOM 73 CG MET A 6 8.621 -5.015 -3.831 1.00 0.00 C ATOM 74 SD MET A 6 9.364 -5.980 -5.160 1.00 0.00 S ATOM 75 CE MET A 6 11.093 -5.555 -4.962 1.00 0.00 C ATOM 0 H MET A 6 4.750 -4.966 -4.661 1.00 0.00 H new ATOM 0 HA MET A 6 6.732 -6.887 -4.427 1.00 0.00 H new ATOM 0 HB2 MET A 6 6.942 -4.428 -5.021 1.00 0.00 H new ATOM 0 HB3 MET A 6 6.780 -4.054 -3.317 1.00 0.00 H new ATOM 0 HG2 MET A 6 9.111 -4.043 -3.776 1.00 0.00 H new ATOM 0 HG3 MET A 6 8.800 -5.516 -2.880 1.00 0.00 H new ATOM 0 HE1 MET A 6 11.684 -6.076 -5.715 1.00 0.00 H new ATOM 0 HE2 MET A 6 11.219 -4.479 -5.082 1.00 0.00 H new ATOM 0 HE3 MET A 6 11.429 -5.851 -3.968 1.00 0.00 H new ATOM 85 N GLU A 7 5.427 -6.017 -1.556 1.00 0.00 N ATOM 86 CA GLU A 7 5.374 -6.348 -0.137 1.00 0.00 C ATOM 87 C GLU A 7 4.375 -7.472 0.122 1.00 0.00 C ATOM 88 O GLU A 7 4.516 -8.234 1.078 1.00 0.00 O ATOM 89 CB GLU A 7 4.995 -5.114 0.684 1.00 0.00 C ATOM 90 CG GLU A 7 3.598 -4.594 0.392 1.00 0.00 C ATOM 91 CD GLU A 7 3.227 -3.402 1.252 1.00 0.00 C ATOM 92 OE1 GLU A 7 3.821 -2.321 1.055 1.00 0.00 O ATOM 93 OE2 GLU A 7 2.343 -3.549 2.122 1.00 0.00 O ATOM 0 H GLU A 7 4.694 -5.381 -1.869 1.00 0.00 H new ATOM 0 HA GLU A 7 6.364 -6.687 0.168 1.00 0.00 H new ATOM 0 HB2 GLU A 7 5.069 -5.357 1.744 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.717 -4.321 0.487 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.531 -4.313 -0.659 1.00 0.00 H new ATOM 0 HG3 GLU A 7 2.875 -5.394 0.555 1.00 0.00 H new ATOM 100 N ALA A 8 3.364 -7.567 -0.736 1.00 0.00 N ATOM 101 CA ALA A 8 2.342 -8.597 -0.601 1.00 0.00 C ATOM 102 C ALA A 8 2.899 -9.972 -0.953 1.00 0.00 C ATOM 103 O ALA A 8 2.393 -10.994 -0.487 1.00 0.00 O ATOM 104 CB ALA A 8 1.144 -8.269 -1.480 1.00 0.00 C ATOM 0 H ALA A 8 3.231 -6.943 -1.532 1.00 0.00 H new ATOM 0 HA ALA A 8 2.019 -8.621 0.440 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.388 -9.046 -1.370 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.724 -7.309 -1.179 1.00 0.00 H new ATOM 0 HB3 ALA A 8 1.461 -8.216 -2.522 1.00 0.00 H new ATOM 110 N ILE A 9 3.941 -9.990 -1.777 1.00 0.00 N ATOM 111 CA ILE A 9 4.565 -11.241 -2.190 1.00 0.00 C ATOM 112 C ILE A 9 5.514 -11.763 -1.116 1.00 0.00 C ATOM 113 O ILE A 9 5.776 -12.963 -1.033 1.00 0.00 O ATOM 114 CB ILE A 9 5.343 -11.073 -3.509 1.00 0.00 C ATOM 115 CG1 ILE A 9 6.070 -12.371 -3.866 1.00 0.00 C ATOM 116 CG2 ILE A 9 6.330 -9.920 -3.398 1.00 0.00 C ATOM 117 CD1 ILE A 9 5.145 -13.554 -4.037 1.00 0.00 C ATOM 0 H ILE A 9 4.371 -9.153 -2.172 1.00 0.00 H new ATOM 0 HA ILE A 9 3.760 -11.960 -2.341 1.00 0.00 H new ATOM 0 HB ILE A 9 4.635 -10.844 -4.305 1.00 0.00 H new ATOM 0 HG12 ILE A 9 6.630 -12.222 -4.789 1.00 0.00 H new ATOM 0 HG13 ILE A 9 6.796 -12.598 -3.085 1.00 0.00 H new ATOM 0 HG21 ILE A 9 6.872 -9.814 -4.338 1.00 0.00 H new ATOM 0 HG22 ILE A 9 5.790 -8.998 -3.184 1.00 0.00 H new ATOM 0 HG23 ILE A 9 7.036 -10.122 -2.592 1.00 0.00 H new ATOM 0 HD11 ILE A 9 5.729 -14.439 -4.289 1.00 0.00 H new ATOM 0 HD12 ILE A 9 4.603 -13.729 -3.108 1.00 0.00 H new ATOM 0 HD13 ILE A 9 4.435 -13.348 -4.838 1.00 0.00 H new ATOM 129 N LYS A 10 6.026 -10.853 -0.294 1.00 0.00 N ATOM 130 CA LYS A 10 6.944 -11.220 0.778 1.00 0.00 C ATOM 131 C LYS A 10 7.164 -10.049 1.730 1.00 0.00 C ATOM 132 O LYS A 10 7.380 -8.918 1.297 1.00 0.00 O ATOM 133 CB LYS A 10 8.284 -11.676 0.196 1.00 0.00 C ATOM 134 CG LYS A 10 9.017 -10.588 -0.569 1.00 0.00 C ATOM 135 CD LYS A 10 9.980 -11.175 -1.587 1.00 0.00 C ATOM 136 CE LYS A 10 11.071 -10.182 -1.959 1.00 0.00 C ATOM 137 NZ LYS A 10 12.253 -10.295 -1.060 1.00 0.00 N ATOM 0 H LYS A 10 5.821 -9.855 -0.350 1.00 0.00 H new ATOM 0 HA LYS A 10 6.499 -12.043 1.338 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.921 -12.030 1.007 1.00 0.00 H new ATOM 0 HB3 LYS A 10 8.113 -12.523 -0.468 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.294 -9.949 -1.077 1.00 0.00 H new ATOM 0 HG3 LYS A 10 9.565 -9.957 0.130 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.433 -12.080 -1.182 1.00 0.00 H new ATOM 0 HD3 LYS A 10 9.431 -11.467 -2.482 1.00 0.00 H new ATOM 0 HE2 LYS A 10 11.381 -10.352 -2.990 1.00 0.00 H new ATOM 0 HE3 LYS A 10 10.672 -9.169 -1.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 12.974 -9.602 -1.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 11.962 -10.108 -0.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 12.649 -11.254 -1.126 1.00 0.00 H new ATOM 151 N GLU A 11 7.108 -10.329 3.028 1.00 0.00 N ATOM 152 CA GLU A 11 7.303 -9.298 4.041 1.00 0.00 C ATOM 153 C GLU A 11 8.596 -9.534 4.817 1.00 0.00 C ATOM 154 O GLU A 11 8.761 -10.562 5.473 1.00 0.00 O ATOM 155 CB GLU A 11 6.115 -9.269 5.005 1.00 0.00 C ATOM 156 CG GLU A 11 4.953 -8.421 4.515 1.00 0.00 C ATOM 157 CD GLU A 11 3.808 -8.370 5.507 1.00 0.00 C ATOM 158 OE1 GLU A 11 3.037 -9.351 5.573 1.00 0.00 O ATOM 159 OE2 GLU A 11 3.682 -7.351 6.217 1.00 0.00 O ATOM 0 H GLU A 11 6.929 -11.261 3.403 1.00 0.00 H new ATOM 0 HA GLU A 11 7.375 -8.336 3.534 1.00 0.00 H new ATOM 0 HB2 GLU A 11 5.766 -10.289 5.169 1.00 0.00 H new ATOM 0 HB3 GLU A 11 6.450 -8.888 5.970 1.00 0.00 H new ATOM 0 HG2 GLU A 11 5.305 -7.408 4.320 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.591 -8.821 3.568 1.00 0.00 H new ATOM 166 N VAL A 12 9.511 -8.573 4.736 1.00 0.00 N ATOM 167 CA VAL A 12 10.789 -8.674 5.429 1.00 0.00 C ATOM 168 C VAL A 12 10.618 -8.462 6.929 1.00 0.00 C ATOM 169 O VAL A 12 10.083 -7.443 7.367 1.00 0.00 O ATOM 170 CB VAL A 12 11.804 -7.649 4.889 1.00 0.00 C ATOM 171 CG1 VAL A 12 12.198 -7.990 3.460 1.00 0.00 C ATOM 172 CG2 VAL A 12 11.233 -6.241 4.972 1.00 0.00 C ATOM 0 H VAL A 12 9.390 -7.716 4.197 1.00 0.00 H new ATOM 0 HA VAL A 12 11.169 -9.679 5.247 1.00 0.00 H new ATOM 0 HB VAL A 12 12.701 -7.690 5.507 1.00 0.00 H new ATOM 0 HG11 VAL A 12 12.916 -7.255 3.095 1.00 0.00 H new ATOM 0 HG12 VAL A 12 12.649 -8.982 3.434 1.00 0.00 H new ATOM 0 HG13 VAL A 12 11.312 -7.978 2.825 1.00 0.00 H new ATOM 0 HG21 VAL A 12 11.963 -5.529 4.587 1.00 0.00 H new ATOM 0 HG22 VAL A 12 10.321 -6.183 4.378 1.00 0.00 H new ATOM 0 HG23 VAL A 12 11.006 -6.001 6.011 1.00 0.00 H new ATOM 182 N LYS A 13 11.078 -9.430 7.714 1.00 0.00 N ATOM 183 CA LYS A 13 10.979 -9.350 9.167 1.00 0.00 C ATOM 184 C LYS A 13 12.363 -9.286 9.804 1.00 0.00 C ATOM 185 O LYS A 13 12.505 -8.915 10.970 1.00 0.00 O ATOM 186 CB LYS A 13 10.209 -10.555 9.713 1.00 0.00 C ATOM 187 CG LYS A 13 10.914 -11.881 9.485 1.00 0.00 C ATOM 188 CD LYS A 13 9.955 -13.052 9.619 1.00 0.00 C ATOM 189 CE LYS A 13 9.851 -13.525 11.061 1.00 0.00 C ATOM 190 NZ LYS A 13 9.503 -14.971 11.147 1.00 0.00 N ATOM 0 H LYS A 13 11.523 -10.280 7.368 1.00 0.00 H new ATOM 0 HA LYS A 13 10.440 -8.437 9.420 1.00 0.00 H new ATOM 0 HB2 LYS A 13 10.047 -10.418 10.782 1.00 0.00 H new ATOM 0 HB3 LYS A 13 9.226 -10.590 9.244 1.00 0.00 H new ATOM 0 HG2 LYS A 13 11.363 -11.889 8.492 1.00 0.00 H new ATOM 0 HG3 LYS A 13 11.726 -11.991 10.203 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.969 -12.759 9.259 1.00 0.00 H new ATOM 0 HD3 LYS A 13 10.293 -13.874 8.989 1.00 0.00 H new ATOM 0 HE2 LYS A 13 10.798 -13.349 11.570 1.00 0.00 H new ATOM 0 HE3 LYS A 13 9.095 -12.938 11.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 9.442 -15.254 12.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 8.587 -15.136 10.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 10.237 -15.534 10.672 1.00 0.00 H new ATOM 204 N LEU A 14 13.382 -9.649 9.032 1.00 0.00 N ATOM 205 CA LEU A 14 14.756 -9.631 9.521 1.00 0.00 C ATOM 206 C LEU A 14 15.372 -8.245 9.363 1.00 0.00 C ATOM 207 O LEU A 14 15.543 -7.516 10.340 1.00 0.00 O ATOM 208 CB LEU A 14 15.599 -10.664 8.770 1.00 0.00 C ATOM 209 CG LEU A 14 15.224 -12.129 8.998 1.00 0.00 C ATOM 210 CD1 LEU A 14 16.161 -13.046 8.227 1.00 0.00 C ATOM 211 CD2 LEU A 14 15.250 -12.462 10.482 1.00 0.00 C ATOM 0 H LEU A 14 13.282 -9.959 8.065 1.00 0.00 H new ATOM 0 HA LEU A 14 14.741 -9.884 10.581 1.00 0.00 H new ATOM 0 HB2 LEU A 14 15.530 -10.454 7.703 1.00 0.00 H new ATOM 0 HB3 LEU A 14 16.642 -10.528 9.054 1.00 0.00 H new ATOM 0 HG LEU A 14 14.210 -12.286 8.629 1.00 0.00 H new ATOM 0 HD11 LEU A 14 15.879 -14.084 8.401 1.00 0.00 H new ATOM 0 HD12 LEU A 14 16.091 -12.825 7.162 1.00 0.00 H new ATOM 0 HD13 LEU A 14 17.185 -12.887 8.564 1.00 0.00 H new ATOM 0 HD21 LEU A 14 14.981 -13.508 10.625 1.00 0.00 H new ATOM 0 HD22 LEU A 14 16.251 -12.288 10.876 1.00 0.00 H new ATOM 0 HD23 LEU A 14 14.537 -11.828 11.010 1.00 0.00 H new ATOM 223 N ALA A 15 15.702 -7.886 8.127 1.00 0.00 N ATOM 224 CA ALA A 15 16.295 -6.586 7.841 1.00 0.00 C ATOM 225 C ALA A 15 17.522 -6.338 8.712 1.00 0.00 C ATOM 226 O ALA A 15 17.853 -5.195 9.023 1.00 0.00 O ATOM 227 CB ALA A 15 15.269 -5.481 8.045 1.00 0.00 C ATOM 0 H ALA A 15 15.568 -8.478 7.307 1.00 0.00 H new ATOM 0 HA ALA A 15 16.615 -6.582 6.799 1.00 0.00 H new ATOM 0 HB1 ALA A 15 15.726 -4.516 7.828 1.00 0.00 H new ATOM 0 HB2 ALA A 15 14.424 -5.641 7.376 1.00 0.00 H new ATOM 0 HB3 ALA A 15 14.921 -5.494 9.078 1.00 0.00 H new ATOM 233 N GLU A 16 18.192 -7.418 9.103 1.00 0.00 N ATOM 234 CA GLU A 16 19.382 -7.316 9.940 1.00 0.00 C ATOM 235 C GLU A 16 20.596 -6.905 9.112 1.00 0.00 C ATOM 236 O GLU A 16 21.520 -6.269 9.619 1.00 0.00 O ATOM 237 CB GLU A 16 19.656 -8.649 10.639 1.00 0.00 C ATOM 238 CG GLU A 16 18.588 -9.038 11.647 1.00 0.00 C ATOM 239 CD GLU A 16 19.124 -9.928 12.751 1.00 0.00 C ATOM 240 OE1 GLU A 16 19.565 -11.056 12.444 1.00 0.00 O ATOM 241 OE2 GLU A 16 19.103 -9.497 13.923 1.00 0.00 O ATOM 0 H GLU A 16 17.931 -8.372 8.854 1.00 0.00 H new ATOM 0 HA GLU A 16 19.201 -6.549 10.693 1.00 0.00 H new ATOM 0 HB2 GLU A 16 19.737 -9.434 9.887 1.00 0.00 H new ATOM 0 HB3 GLU A 16 20.619 -8.592 11.146 1.00 0.00 H new ATOM 0 HG2 GLU A 16 18.163 -8.136 12.087 1.00 0.00 H new ATOM 0 HG3 GLU A 16 17.778 -9.553 11.131 1.00 0.00 H new ATOM 248 N GLU A 17 20.586 -7.273 7.834 1.00 0.00 N ATOM 249 CA GLU A 17 21.687 -6.943 6.936 1.00 0.00 C ATOM 250 C GLU A 17 21.885 -5.433 6.851 1.00 0.00 C ATOM 251 O GLU A 17 22.993 -4.955 6.606 1.00 0.00 O ATOM 252 CB GLU A 17 21.425 -7.514 5.541 1.00 0.00 C ATOM 253 CG GLU A 17 21.456 -9.033 5.489 1.00 0.00 C ATOM 254 CD GLU A 17 20.910 -9.583 4.186 1.00 0.00 C ATOM 255 OE1 GLU A 17 21.259 -9.036 3.119 1.00 0.00 O ATOM 256 OE2 GLU A 17 20.133 -10.560 4.233 1.00 0.00 O ATOM 0 H GLU A 17 19.829 -7.799 7.398 1.00 0.00 H new ATOM 0 HA GLU A 17 22.597 -7.389 7.338 1.00 0.00 H new ATOM 0 HB2 GLU A 17 20.452 -7.167 5.192 1.00 0.00 H new ATOM 0 HB3 GLU A 17 22.171 -7.120 4.850 1.00 0.00 H new ATOM 0 HG2 GLU A 17 22.482 -9.377 5.623 1.00 0.00 H new ATOM 0 HG3 GLU A 17 20.875 -9.433 6.320 1.00 0.00 H new ATOM 263 N GLN A 18 20.804 -4.687 7.053 1.00 0.00 N ATOM 264 CA GLN A 18 20.859 -3.231 6.997 1.00 0.00 C ATOM 265 C GLN A 18 21.708 -2.674 8.135 1.00 0.00 C ATOM 266 O GLN A 18 22.275 -1.588 8.025 1.00 0.00 O ATOM 267 CB GLN A 18 19.448 -2.644 7.063 1.00 0.00 C ATOM 268 CG GLN A 18 19.395 -1.153 6.768 1.00 0.00 C ATOM 269 CD GLN A 18 19.570 -0.844 5.294 1.00 0.00 C ATOM 270 OE1 GLN A 18 19.808 -1.740 4.484 1.00 0.00 O ATOM 271 NE2 GLN A 18 19.451 0.430 4.938 1.00 0.00 N ATOM 0 H GLN A 18 19.880 -5.067 7.257 1.00 0.00 H new ATOM 0 HA GLN A 18 21.320 -2.946 6.051 1.00 0.00 H new ATOM 0 HB2 GLN A 18 18.811 -3.170 6.352 1.00 0.00 H new ATOM 0 HB3 GLN A 18 19.034 -2.825 8.055 1.00 0.00 H new ATOM 0 HG2 GLN A 18 18.440 -0.753 7.109 1.00 0.00 H new ATOM 0 HG3 GLN A 18 20.174 -0.646 7.337 1.00 0.00 H new ATOM 0 HE21 GLN A 18 19.253 1.140 5.643 1.00 0.00 H new ATOM 0 HE22 GLN A 18 19.557 0.698 3.960 1.00 0.00 H new ATOM 280 N ALA A 19 21.791 -3.427 9.227 1.00 0.00 N ATOM 281 CA ALA A 19 22.573 -3.009 10.385 1.00 0.00 C ATOM 282 C ALA A 19 24.063 -3.231 10.150 1.00 0.00 C ATOM 283 O ALA A 19 24.903 -2.568 10.758 1.00 0.00 O ATOM 284 CB ALA A 19 22.115 -3.757 11.628 1.00 0.00 C ATOM 0 H ALA A 19 21.327 -4.329 9.334 1.00 0.00 H new ATOM 0 HA ALA A 19 22.411 -1.942 10.536 1.00 0.00 H new ATOM 0 HB1 ALA A 19 22.707 -3.435 12.485 1.00 0.00 H new ATOM 0 HB2 ALA A 19 21.062 -3.544 11.814 1.00 0.00 H new ATOM 0 HB3 ALA A 19 22.247 -4.828 11.477 1.00 0.00 H new ATOM 290 N VAL A 20 24.385 -4.169 9.264 1.00 0.00 N ATOM 291 CA VAL A 20 25.774 -4.478 8.949 1.00 0.00 C ATOM 292 C VAL A 20 26.541 -3.221 8.554 1.00 0.00 C ATOM 293 O VAL A 20 27.729 -3.086 8.849 1.00 0.00 O ATOM 294 CB VAL A 20 25.875 -5.507 7.807 1.00 0.00 C ATOM 295 CG1 VAL A 20 27.331 -5.813 7.491 1.00 0.00 C ATOM 296 CG2 VAL A 20 25.120 -6.778 8.168 1.00 0.00 C ATOM 0 H VAL A 20 23.702 -4.728 8.752 1.00 0.00 H new ATOM 0 HA VAL A 20 26.216 -4.902 9.851 1.00 0.00 H new ATOM 0 HB VAL A 20 25.417 -5.080 6.915 1.00 0.00 H new ATOM 0 HG11 VAL A 20 27.382 -6.542 6.682 1.00 0.00 H new ATOM 0 HG12 VAL A 20 27.838 -4.897 7.187 1.00 0.00 H new ATOM 0 HG13 VAL A 20 27.818 -6.220 8.377 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.202 -7.494 7.350 1.00 0.00 H new ATOM 0 HG22 VAL A 20 25.547 -7.210 9.073 1.00 0.00 H new ATOM 0 HG23 VAL A 20 24.070 -6.541 8.340 1.00 0.00 H new ATOM 306 N LYS A 21 25.854 -2.301 7.885 1.00 0.00 N ATOM 307 CA LYS A 21 26.468 -1.052 7.450 1.00 0.00 C ATOM 308 C LYS A 21 26.718 -0.127 8.637 1.00 0.00 C ATOM 309 O LYS A 21 27.653 0.673 8.625 1.00 0.00 O ATOM 310 CB LYS A 21 25.577 -0.352 6.422 1.00 0.00 C ATOM 311 CG LYS A 21 24.342 0.294 7.027 1.00 0.00 C ATOM 312 CD LYS A 21 24.561 1.773 7.295 1.00 0.00 C ATOM 313 CE LYS A 21 23.265 2.560 7.169 1.00 0.00 C ATOM 314 NZ LYS A 21 23.439 3.982 7.575 1.00 0.00 N ATOM 0 H LYS A 21 24.871 -2.397 7.632 1.00 0.00 H new ATOM 0 HA LYS A 21 27.427 -1.289 6.988 1.00 0.00 H new ATOM 0 HB2 LYS A 21 26.161 0.411 5.907 1.00 0.00 H new ATOM 0 HB3 LYS A 21 25.266 -1.077 5.670 1.00 0.00 H new ATOM 0 HG2 LYS A 21 23.496 0.167 6.351 1.00 0.00 H new ATOM 0 HG3 LYS A 21 24.085 -0.211 7.958 1.00 0.00 H new ATOM 0 HD2 LYS A 21 24.973 1.906 8.296 1.00 0.00 H new ATOM 0 HD3 LYS A 21 25.296 2.166 6.593 1.00 0.00 H new ATOM 0 HE2 LYS A 21 22.913 2.517 6.138 1.00 0.00 H new ATOM 0 HE3 LYS A 21 22.497 2.097 7.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 22.534 4.485 7.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 23.751 4.024 8.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 24.154 4.431 6.968 1.00 0.00 H new ATOM 328 N GLU A 22 25.876 -0.243 9.659 1.00 0.00 N ATOM 329 CA GLU A 22 26.007 0.584 10.853 1.00 0.00 C ATOM 330 C GLU A 22 27.111 0.055 11.764 1.00 0.00 C ATOM 331 O GLU A 22 28.060 0.770 12.087 1.00 0.00 O ATOM 332 CB GLU A 22 24.681 0.632 11.616 1.00 0.00 C ATOM 333 CG GLU A 22 24.640 1.695 12.700 1.00 0.00 C ATOM 334 CD GLU A 22 23.274 1.818 13.346 1.00 0.00 C ATOM 335 OE1 GLU A 22 22.282 1.988 12.606 1.00 0.00 O ATOM 336 OE2 GLU A 22 23.196 1.745 14.590 1.00 0.00 O ATOM 0 H GLU A 22 25.097 -0.901 9.684 1.00 0.00 H new ATOM 0 HA GLU A 22 26.273 1.593 10.537 1.00 0.00 H new ATOM 0 HB2 GLU A 22 23.871 0.815 10.909 1.00 0.00 H new ATOM 0 HB3 GLU A 22 24.496 -0.343 12.068 1.00 0.00 H new ATOM 0 HG2 GLU A 22 25.379 1.457 13.465 1.00 0.00 H new ATOM 0 HG3 GLU A 22 24.923 2.656 12.271 1.00 0.00 H new ATOM 343 N ILE A 23 26.980 -1.203 12.173 1.00 0.00 N ATOM 344 CA ILE A 23 27.966 -1.828 13.045 1.00 0.00 C ATOM 345 C ILE A 23 29.374 -1.678 12.480 1.00 0.00 C ATOM 346 O ILE A 23 30.344 -1.561 13.227 1.00 0.00 O ATOM 347 CB ILE A 23 27.665 -3.325 13.252 1.00 0.00 C ATOM 348 CG1 ILE A 23 27.702 -4.065 11.914 1.00 0.00 C ATOM 349 CG2 ILE A 23 26.314 -3.505 13.927 1.00 0.00 C ATOM 350 CD1 ILE A 23 29.051 -4.671 11.595 1.00 0.00 C ATOM 0 H ILE A 23 26.201 -1.809 11.914 1.00 0.00 H new ATOM 0 HA ILE A 23 27.907 -1.317 14.006 1.00 0.00 H new ATOM 0 HB ILE A 23 28.432 -3.749 13.900 1.00 0.00 H new ATOM 0 HG12 ILE A 23 26.951 -4.855 11.924 1.00 0.00 H new ATOM 0 HG13 ILE A 23 27.426 -3.373 11.118 1.00 0.00 H new ATOM 0 HG21 ILE A 23 26.116 -4.568 14.066 1.00 0.00 H new ATOM 0 HG22 ILE A 23 26.323 -3.007 14.897 1.00 0.00 H new ATOM 0 HG23 ILE A 23 25.534 -3.069 13.302 1.00 0.00 H new ATOM 0 HD11 ILE A 23 29.003 -5.180 10.632 1.00 0.00 H new ATOM 0 HD12 ILE A 23 29.803 -3.883 11.552 1.00 0.00 H new ATOM 0 HD13 ILE A 23 29.321 -5.388 12.371 1.00 0.00 H new ATOM 362 N GLU A 24 29.477 -1.680 11.154 1.00 0.00 N ATOM 363 CA GLU A 24 30.767 -1.542 10.488 1.00 0.00 C ATOM 364 C GLU A 24 31.231 -0.089 10.495 1.00 0.00 C ATOM 365 O GLU A 24 32.342 0.217 10.926 1.00 0.00 O ATOM 366 CB GLU A 24 30.681 -2.055 9.049 1.00 0.00 C ATOM 367 CG GLU A 24 31.984 -1.928 8.279 1.00 0.00 C ATOM 368 CD GLU A 24 33.010 -2.966 8.693 1.00 0.00 C ATOM 369 OE1 GLU A 24 32.616 -3.968 9.326 1.00 0.00 O ATOM 370 OE2 GLU A 24 34.204 -2.776 8.385 1.00 0.00 O ATOM 0 H GLU A 24 28.683 -1.776 10.521 1.00 0.00 H new ATOM 0 HA GLU A 24 31.495 -2.140 11.036 1.00 0.00 H new ATOM 0 HB2 GLU A 24 30.378 -3.102 9.063 1.00 0.00 H new ATOM 0 HB3 GLU A 24 29.902 -1.504 8.522 1.00 0.00 H new ATOM 0 HG2 GLU A 24 31.783 -2.027 7.212 1.00 0.00 H new ATOM 0 HG3 GLU A 24 32.398 -0.932 8.434 1.00 0.00 H new ATOM 377 N GLU A 25 30.370 0.803 10.014 1.00 0.00 N ATOM 378 CA GLU A 25 30.693 2.224 9.963 1.00 0.00 C ATOM 379 C GLU A 25 31.084 2.743 11.344 1.00 0.00 C ATOM 380 O GLU A 25 31.948 3.610 11.471 1.00 0.00 O ATOM 381 CB GLU A 25 29.502 3.021 9.425 1.00 0.00 C ATOM 382 CG GLU A 25 29.701 4.526 9.483 1.00 0.00 C ATOM 383 CD GLU A 25 28.651 5.284 8.693 1.00 0.00 C ATOM 384 OE1 GLU A 25 28.529 5.032 7.476 1.00 0.00 O ATOM 385 OE2 GLU A 25 27.953 6.129 9.291 1.00 0.00 O ATOM 0 H GLU A 25 29.445 0.567 9.655 1.00 0.00 H new ATOM 0 HA GLU A 25 31.542 2.354 9.291 1.00 0.00 H new ATOM 0 HB2 GLU A 25 29.316 2.727 8.392 1.00 0.00 H new ATOM 0 HB3 GLU A 25 28.612 2.758 9.997 1.00 0.00 H new ATOM 0 HG2 GLU A 25 29.674 4.853 10.523 1.00 0.00 H new ATOM 0 HG3 GLU A 25 30.690 4.773 9.097 1.00 0.00 H new ATOM 392 N ALA A 26 30.439 2.207 12.375 1.00 0.00 N ATOM 393 CA ALA A 26 30.720 2.615 13.746 1.00 0.00 C ATOM 394 C ALA A 26 32.093 2.126 14.194 1.00 0.00 C ATOM 395 O ALA A 26 32.891 2.893 14.733 1.00 0.00 O ATOM 396 CB ALA A 26 29.641 2.093 14.683 1.00 0.00 C ATOM 0 H ALA A 26 29.719 1.490 12.287 1.00 0.00 H new ATOM 0 HA ALA A 26 30.722 3.704 13.782 1.00 0.00 H new ATOM 0 HB1 ALA A 26 29.863 2.405 15.703 1.00 0.00 H new ATOM 0 HB2 ALA A 26 28.673 2.495 14.383 1.00 0.00 H new ATOM 0 HB3 ALA A 26 29.612 1.004 14.634 1.00 0.00 H new ATOM 402 N LYS A 27 32.363 0.845 13.967 1.00 0.00 N ATOM 403 CA LYS A 27 33.640 0.253 14.347 1.00 0.00 C ATOM 404 C LYS A 27 34.803 1.032 13.740 1.00 0.00 C ATOM 405 O LYS A 27 35.848 1.195 14.368 1.00 0.00 O ATOM 406 CB LYS A 27 33.702 -1.209 13.897 1.00 0.00 C ATOM 407 CG LYS A 27 34.746 -2.029 14.634 1.00 0.00 C ATOM 408 CD LYS A 27 36.088 -1.995 13.922 1.00 0.00 C ATOM 409 CE LYS A 27 36.201 -3.111 12.894 1.00 0.00 C ATOM 410 NZ LYS A 27 37.292 -2.854 11.914 1.00 0.00 N ATOM 0 H LYS A 27 31.714 0.197 13.521 1.00 0.00 H new ATOM 0 HA LYS A 27 33.723 0.297 15.433 1.00 0.00 H new ATOM 0 HB2 LYS A 27 32.724 -1.667 14.043 1.00 0.00 H new ATOM 0 HB3 LYS A 27 33.914 -1.243 12.828 1.00 0.00 H new ATOM 0 HG2 LYS A 27 34.861 -1.646 15.648 1.00 0.00 H new ATOM 0 HG3 LYS A 27 34.405 -3.061 14.720 1.00 0.00 H new ATOM 0 HD2 LYS A 27 36.216 -1.031 13.430 1.00 0.00 H new ATOM 0 HD3 LYS A 27 36.891 -2.089 14.653 1.00 0.00 H new ATOM 0 HE2 LYS A 27 36.386 -4.057 13.404 1.00 0.00 H new ATOM 0 HE3 LYS A 27 35.254 -3.214 12.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 37.336 -3.637 11.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 37.103 -1.964 11.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 38.200 -2.781 12.416 1.00 0.00 H new ATOM 424 N ASN A 28 34.612 1.513 12.515 1.00 0.00 N ATOM 425 CA ASN A 28 35.645 2.276 11.825 1.00 0.00 C ATOM 426 C ASN A 28 35.974 3.558 12.584 1.00 0.00 C ATOM 427 O ASN A 28 37.135 3.957 12.675 1.00 0.00 O ATOM 428 CB ASN A 28 35.192 2.615 10.403 1.00 0.00 C ATOM 429 CG ASN A 28 34.732 1.391 9.635 1.00 0.00 C ATOM 430 OD1 ASN A 28 33.694 1.414 8.973 1.00 0.00 O ATOM 431 ND2 ASN A 28 35.503 0.314 9.721 1.00 0.00 N ATOM 0 H ASN A 28 33.752 1.388 11.981 1.00 0.00 H new ATOM 0 HA ASN A 28 36.544 1.662 11.778 1.00 0.00 H new ATOM 0 HB2 ASN A 28 34.379 3.340 10.447 1.00 0.00 H new ATOM 0 HB3 ASN A 28 36.014 3.090 9.866 1.00 0.00 H new ATOM 0 HD21 ASN A 28 35.244 -0.540 9.227 1.00 0.00 H new ATOM 0 HD22 ASN A 28 36.355 0.340 10.281 1.00 0.00 H new ATOM 438 N ARG A 29 34.944 4.197 13.130 1.00 0.00 N ATOM 439 CA ARG A 29 35.124 5.433 13.882 1.00 0.00 C ATOM 440 C ARG A 29 36.152 5.249 14.994 1.00 0.00 C ATOM 441 O ARG A 29 36.919 6.160 15.302 1.00 0.00 O ATOM 442 CB ARG A 29 33.791 5.892 14.475 1.00 0.00 C ATOM 443 CG ARG A 29 32.658 5.940 13.464 1.00 0.00 C ATOM 444 CD ARG A 29 31.592 6.947 13.868 1.00 0.00 C ATOM 445 NE ARG A 29 30.545 6.338 14.684 1.00 0.00 N ATOM 446 CZ ARG A 29 29.411 6.952 15.002 1.00 0.00 C ATOM 447 NH1 ARG A 29 29.179 8.186 14.576 1.00 0.00 N ATOM 448 NH2 ARG A 29 28.506 6.332 15.749 1.00 0.00 N ATOM 0 H ARG A 29 33.977 3.879 13.066 1.00 0.00 H new ATOM 0 HA ARG A 29 35.491 6.196 13.196 1.00 0.00 H new ATOM 0 HB2 ARG A 29 33.514 5.220 15.287 1.00 0.00 H new ATOM 0 HB3 ARG A 29 33.919 6.883 14.911 1.00 0.00 H new ATOM 0 HG2 ARG A 29 33.055 6.203 12.483 1.00 0.00 H new ATOM 0 HG3 ARG A 29 32.209 4.951 13.372 1.00 0.00 H new ATOM 0 HD2 ARG A 29 32.056 7.763 14.423 1.00 0.00 H new ATOM 0 HD3 ARG A 29 31.147 7.382 12.973 1.00 0.00 H new ATOM 0 HE ARG A 29 30.693 5.389 15.028 1.00 0.00 H new ATOM 0 HH11 ARG A 29 29.872 8.666 14.002 1.00 0.00 H new ATOM 0 HH12 ARG A 29 28.307 8.655 14.822 1.00 0.00 H new ATOM 0 HH21 ARG A 29 28.681 5.383 16.080 1.00 0.00 H new ATOM 0 HH22 ARG A 29 27.635 6.804 15.993 1.00 0.00 H new ATOM 462 N ALA A 30 36.160 4.063 15.594 1.00 0.00 N ATOM 463 CA ALA A 30 37.094 3.758 16.671 1.00 0.00 C ATOM 464 C ALA A 30 38.531 3.728 16.159 1.00 0.00 C ATOM 465 O ALA A 30 39.457 4.136 16.859 1.00 0.00 O ATOM 466 CB ALA A 30 36.736 2.430 17.321 1.00 0.00 C ATOM 0 H ALA A 30 35.530 3.298 15.352 1.00 0.00 H new ATOM 0 HA ALA A 30 37.018 4.548 17.419 1.00 0.00 H new ATOM 0 HB1 ALA A 30 37.442 2.216 18.123 1.00 0.00 H new ATOM 0 HB2 ALA A 30 35.727 2.486 17.730 1.00 0.00 H new ATOM 0 HB3 ALA A 30 36.782 1.636 16.576 1.00 0.00 H new ATOM 472 N GLU A 31 38.708 3.241 14.935 1.00 0.00 N ATOM 473 CA GLU A 31 40.033 3.156 14.332 1.00 0.00 C ATOM 474 C GLU A 31 40.607 4.548 14.083 1.00 0.00 C ATOM 475 O GLU A 31 41.823 4.738 14.085 1.00 0.00 O ATOM 476 CB GLU A 31 39.971 2.375 13.018 1.00 0.00 C ATOM 477 CG GLU A 31 41.219 1.556 12.736 1.00 0.00 C ATOM 478 CD GLU A 31 41.045 0.611 11.564 1.00 0.00 C ATOM 479 OE1 GLU A 31 40.168 0.873 10.715 1.00 0.00 O ATOM 480 OE2 GLU A 31 41.787 -0.392 11.496 1.00 0.00 O ATOM 0 H GLU A 31 37.951 2.900 14.342 1.00 0.00 H new ATOM 0 HA GLU A 31 40.688 2.631 15.027 1.00 0.00 H new ATOM 0 HB2 GLU A 31 39.108 1.710 13.041 1.00 0.00 H new ATOM 0 HB3 GLU A 31 39.813 3.074 12.197 1.00 0.00 H new ATOM 0 HG2 GLU A 31 42.052 2.229 12.534 1.00 0.00 H new ATOM 0 HG3 GLU A 31 41.481 0.982 13.625 1.00 0.00 H new ATOM 487 N GLN A 32 39.723 5.517 13.868 1.00 0.00 N ATOM 488 CA GLN A 32 40.141 6.890 13.615 1.00 0.00 C ATOM 489 C GLN A 32 40.805 7.493 14.850 1.00 0.00 C ATOM 490 O GLN A 32 41.629 8.401 14.742 1.00 0.00 O ATOM 491 CB GLN A 32 38.941 7.743 13.200 1.00 0.00 C ATOM 492 CG GLN A 32 39.327 9.033 12.493 1.00 0.00 C ATOM 493 CD GLN A 32 39.658 10.152 13.461 1.00 0.00 C ATOM 494 OE1 GLN A 32 40.775 10.670 13.470 1.00 0.00 O ATOM 495 NE2 GLN A 32 38.686 10.531 14.283 1.00 0.00 N ATOM 0 H GLN A 32 38.713 5.376 13.864 1.00 0.00 H new ATOM 0 HA GLN A 32 40.868 6.878 12.803 1.00 0.00 H new ATOM 0 HB2 GLN A 32 38.299 7.157 12.543 1.00 0.00 H new ATOM 0 HB3 GLN A 32 38.354 7.986 14.086 1.00 0.00 H new ATOM 0 HG2 GLN A 32 40.188 8.847 11.850 1.00 0.00 H new ATOM 0 HG3 GLN A 32 38.508 9.348 11.846 1.00 0.00 H new ATOM 0 HE21 GLN A 32 37.775 10.074 14.241 1.00 0.00 H new ATOM 0 HE22 GLN A 32 38.850 11.279 14.956 1.00 0.00 H new ATOM 504 N ILE A 33 40.440 6.981 16.020 1.00 0.00 N ATOM 505 CA ILE A 33 41.000 7.468 17.274 1.00 0.00 C ATOM 506 C ILE A 33 42.265 6.701 17.646 1.00 0.00 C ATOM 507 O ILE A 33 43.298 7.296 17.952 1.00 0.00 O ATOM 508 CB ILE A 33 39.986 7.353 18.427 1.00 0.00 C ATOM 509 CG1 ILE A 33 38.702 8.110 18.084 1.00 0.00 C ATOM 510 CG2 ILE A 33 40.590 7.882 19.720 1.00 0.00 C ATOM 511 CD1 ILE A 33 37.541 7.776 18.993 1.00 0.00 C ATOM 0 H ILE A 33 39.759 6.229 16.126 1.00 0.00 H new ATOM 0 HA ILE A 33 41.246 8.519 17.122 1.00 0.00 H new ATOM 0 HB ILE A 33 39.738 6.301 18.569 1.00 0.00 H new ATOM 0 HG12 ILE A 33 38.897 9.181 18.136 1.00 0.00 H new ATOM 0 HG13 ILE A 33 38.422 7.887 17.054 1.00 0.00 H new ATOM 0 HG21 ILE A 33 39.861 7.794 20.525 1.00 0.00 H new ATOM 0 HG22 ILE A 33 41.479 7.303 19.970 1.00 0.00 H new ATOM 0 HG23 ILE A 33 40.864 8.929 19.592 1.00 0.00 H new ATOM 0 HD11 ILE A 33 36.665 8.350 18.690 1.00 0.00 H new ATOM 0 HD12 ILE A 33 37.319 6.711 18.923 1.00 0.00 H new ATOM 0 HD13 ILE A 33 37.801 8.026 20.022 1.00 0.00 H new ATOM 523 N LYS A 34 42.176 5.376 17.616 1.00 0.00 N ATOM 524 CA LYS A 34 43.313 4.525 17.947 1.00 0.00 C ATOM 525 C LYS A 34 44.464 4.752 16.972 1.00 0.00 C ATOM 526 O LYS A 34 45.628 4.542 17.311 1.00 0.00 O ATOM 527 CB LYS A 34 42.898 3.052 17.927 1.00 0.00 C ATOM 528 CG LYS A 34 43.806 2.153 18.748 1.00 0.00 C ATOM 529 CD LYS A 34 43.087 0.890 19.191 1.00 0.00 C ATOM 530 CE LYS A 34 42.331 1.106 20.493 1.00 0.00 C ATOM 531 NZ LYS A 34 41.481 -0.066 20.842 1.00 0.00 N ATOM 0 H LYS A 34 41.328 4.868 17.366 1.00 0.00 H new ATOM 0 HA LYS A 34 43.651 4.787 18.950 1.00 0.00 H new ATOM 0 HB2 LYS A 34 41.879 2.965 18.303 1.00 0.00 H new ATOM 0 HB3 LYS A 34 42.888 2.700 16.895 1.00 0.00 H new ATOM 0 HG2 LYS A 34 44.684 1.886 18.160 1.00 0.00 H new ATOM 0 HG3 LYS A 34 44.162 2.696 19.623 1.00 0.00 H new ATOM 0 HD2 LYS A 34 42.391 0.574 18.413 1.00 0.00 H new ATOM 0 HD3 LYS A 34 43.810 0.084 19.318 1.00 0.00 H new ATOM 0 HE2 LYS A 34 43.041 1.292 21.299 1.00 0.00 H new ATOM 0 HE3 LYS A 34 41.706 1.995 20.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 40.982 0.121 21.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 40.786 -0.229 20.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 42.080 -0.909 20.949 1.00 0.00 H new ATOM 545 N ALA A 35 44.131 5.184 15.760 1.00 0.00 N ATOM 546 CA ALA A 35 45.137 5.443 14.738 1.00 0.00 C ATOM 547 C ALA A 35 46.199 6.413 15.245 1.00 0.00 C ATOM 548 O ALA A 35 47.356 6.353 14.831 1.00 0.00 O ATOM 549 CB ALA A 35 44.481 5.988 13.478 1.00 0.00 C ATOM 0 H ALA A 35 43.172 5.362 15.462 1.00 0.00 H new ATOM 0 HA ALA A 35 45.628 4.499 14.500 1.00 0.00 H new ATOM 0 HB1 ALA A 35 45.244 6.177 12.723 1.00 0.00 H new ATOM 0 HB2 ALA A 35 43.765 5.260 13.096 1.00 0.00 H new ATOM 0 HB3 ALA A 35 43.963 6.918 13.711 1.00 0.00 H new ATOM 555 N GLU A 36 45.796 7.306 16.144 1.00 0.00 N ATOM 556 CA GLU A 36 46.714 8.290 16.706 1.00 0.00 C ATOM 557 C GLU A 36 47.664 7.638 17.707 1.00 0.00 C ATOM 558 O GLU A 36 48.806 8.068 17.865 1.00 0.00 O ATOM 559 CB GLU A 36 45.934 9.418 17.386 1.00 0.00 C ATOM 560 CG GLU A 36 45.047 10.203 16.435 1.00 0.00 C ATOM 561 CD GLU A 36 45.841 10.975 15.399 1.00 0.00 C ATOM 562 OE1 GLU A 36 46.433 12.014 15.758 1.00 0.00 O ATOM 563 OE2 GLU A 36 45.870 10.540 14.229 1.00 0.00 O ATOM 0 H GLU A 36 44.841 7.368 16.498 1.00 0.00 H new ATOM 0 HA GLU A 36 47.304 8.707 15.890 1.00 0.00 H new ATOM 0 HB2 GLU A 36 45.317 8.995 18.179 1.00 0.00 H new ATOM 0 HB3 GLU A 36 46.639 10.101 17.860 1.00 0.00 H new ATOM 0 HG2 GLU A 36 44.367 9.518 15.929 1.00 0.00 H new ATOM 0 HG3 GLU A 36 44.432 10.897 17.007 1.00 0.00 H new ATOM 570 N ALA A 37 47.181 6.600 18.381 1.00 0.00 N ATOM 571 CA ALA A 37 47.987 5.887 19.366 1.00 0.00 C ATOM 572 C ALA A 37 49.151 5.161 18.701 1.00 0.00 C ATOM 573 O ALA A 37 50.193 4.942 19.320 1.00 0.00 O ATOM 574 CB ALA A 37 47.123 4.904 20.142 1.00 0.00 C ATOM 0 H ALA A 37 46.236 6.234 18.264 1.00 0.00 H new ATOM 0 HA ALA A 37 48.399 6.619 20.061 1.00 0.00 H new ATOM 0 HB1 ALA A 37 47.737 4.379 20.874 1.00 0.00 H new ATOM 0 HB2 ALA A 37 46.329 5.445 20.656 1.00 0.00 H new ATOM 0 HB3 ALA A 37 46.683 4.183 19.453 1.00 0.00 H new ATOM 580 N ILE A 38 48.967 4.790 17.438 1.00 0.00 N ATOM 581 CA ILE A 38 50.004 4.089 16.690 1.00 0.00 C ATOM 582 C ILE A 38 50.972 5.072 16.040 1.00 0.00 C ATOM 583 O ILE A 38 52.113 4.723 15.736 1.00 0.00 O ATOM 584 CB ILE A 38 49.397 3.187 15.600 1.00 0.00 C ATOM 585 CG1 ILE A 38 48.473 2.142 16.228 1.00 0.00 C ATOM 586 CG2 ILE A 38 50.500 2.512 14.797 1.00 0.00 C ATOM 587 CD1 ILE A 38 47.012 2.349 15.895 1.00 0.00 C ATOM 0 H ILE A 38 48.111 4.963 16.912 1.00 0.00 H new ATOM 0 HA ILE A 38 50.545 3.469 17.404 1.00 0.00 H new ATOM 0 HB ILE A 38 48.808 3.806 14.923 1.00 0.00 H new ATOM 0 HG12 ILE A 38 48.777 1.151 15.891 1.00 0.00 H new ATOM 0 HG13 ILE A 38 48.597 2.163 17.311 1.00 0.00 H new ATOM 0 HG21 ILE A 38 50.056 1.878 14.030 1.00 0.00 H new ATOM 0 HG22 ILE A 38 51.122 3.271 14.324 1.00 0.00 H new ATOM 0 HG23 ILE A 38 51.113 1.903 15.461 1.00 0.00 H new ATOM 0 HD11 ILE A 38 46.416 1.572 16.374 1.00 0.00 H new ATOM 0 HD12 ILE A 38 46.691 3.326 16.256 1.00 0.00 H new ATOM 0 HD13 ILE A 38 46.874 2.298 14.815 1.00 0.00 H new ATOM 599 N GLU A 39 50.510 6.301 15.833 1.00 0.00 N ATOM 600 CA GLU A 39 51.337 7.334 15.220 1.00 0.00 C ATOM 601 C GLU A 39 52.614 7.557 16.025 1.00 0.00 C ATOM 602 O GLU A 39 53.600 8.084 15.511 1.00 0.00 O ATOM 603 CB GLU A 39 50.555 8.644 15.108 1.00 0.00 C ATOM 604 CG GLU A 39 50.073 8.946 13.699 1.00 0.00 C ATOM 605 CD GLU A 39 49.730 10.410 13.502 1.00 0.00 C ATOM 606 OE1 GLU A 39 49.745 11.162 14.499 1.00 0.00 O ATOM 607 OE2 GLU A 39 49.446 10.804 12.351 1.00 0.00 O ATOM 0 H GLU A 39 49.568 6.606 16.080 1.00 0.00 H new ATOM 0 HA GLU A 39 51.613 6.998 14.220 1.00 0.00 H new ATOM 0 HB2 GLU A 39 49.695 8.602 15.776 1.00 0.00 H new ATOM 0 HB3 GLU A 39 51.186 9.464 15.451 1.00 0.00 H new ATOM 0 HG2 GLU A 39 50.845 8.658 12.985 1.00 0.00 H new ATOM 0 HG3 GLU A 39 49.195 8.338 13.481 1.00 0.00 H new ATOM 614 N GLU A 40 52.586 7.154 17.292 1.00 0.00 N ATOM 615 CA GLU A 40 53.741 7.311 18.168 1.00 0.00 C ATOM 616 C GLU A 40 54.808 6.266 17.856 1.00 0.00 C ATOM 617 O GLU A 40 56.003 6.556 17.885 1.00 0.00 O ATOM 618 CB GLU A 40 53.315 7.200 19.634 1.00 0.00 C ATOM 619 CG GLU A 40 54.466 7.351 20.615 1.00 0.00 C ATOM 620 CD GLU A 40 54.028 7.939 21.942 1.00 0.00 C ATOM 621 OE1 GLU A 40 52.825 7.841 22.266 1.00 0.00 O ATOM 622 OE2 GLU A 40 54.886 8.498 22.656 1.00 0.00 O ATOM 0 H GLU A 40 51.777 6.717 17.734 1.00 0.00 H new ATOM 0 HA GLU A 40 54.165 8.300 17.994 1.00 0.00 H new ATOM 0 HB2 GLU A 40 52.566 7.964 19.845 1.00 0.00 H new ATOM 0 HB3 GLU A 40 52.838 6.233 19.793 1.00 0.00 H new ATOM 0 HG2 GLU A 40 54.922 6.376 20.787 1.00 0.00 H new ATOM 0 HG3 GLU A 40 55.233 7.989 20.175 1.00 0.00 H new ATOM 629 N ALA A 41 54.366 5.049 17.559 1.00 0.00 N ATOM 630 CA ALA A 41 55.281 3.960 17.240 1.00 0.00 C ATOM 631 C ALA A 41 56.245 4.362 16.128 1.00 0.00 C ATOM 632 O ALA A 41 57.463 4.329 16.307 1.00 0.00 O ATOM 633 CB ALA A 41 54.503 2.715 16.842 1.00 0.00 C ATOM 0 H ALA A 41 53.379 4.792 17.533 1.00 0.00 H new ATOM 0 HA ALA A 41 55.867 3.738 18.132 1.00 0.00 H new ATOM 0 HB1 ALA A 41 55.200 1.910 16.607 1.00 0.00 H new ATOM 0 HB2 ALA A 41 53.860 2.409 17.667 1.00 0.00 H new ATOM 0 HB3 ALA A 41 53.891 2.933 15.967 1.00 0.00 H new ATOM 639 N LYS A 42 55.693 4.739 14.980 1.00 0.00 N ATOM 640 CA LYS A 42 56.503 5.147 13.839 1.00 0.00 C ATOM 641 C LYS A 42 57.431 6.298 14.214 1.00 0.00 C ATOM 642 O LYS A 42 58.477 6.494 13.594 1.00 0.00 O ATOM 643 CB LYS A 42 55.604 5.563 12.672 1.00 0.00 C ATOM 644 CG LYS A 42 54.941 6.915 12.867 1.00 0.00 C ATOM 645 CD LYS A 42 53.487 6.891 12.427 1.00 0.00 C ATOM 646 CE LYS A 42 53.357 7.075 10.922 1.00 0.00 C ATOM 647 NZ LYS A 42 51.967 6.821 10.451 1.00 0.00 N ATOM 0 H LYS A 42 54.687 4.770 14.815 1.00 0.00 H new ATOM 0 HA LYS A 42 57.113 4.296 13.535 1.00 0.00 H new ATOM 0 HB2 LYS A 42 56.197 5.587 11.758 1.00 0.00 H new ATOM 0 HB3 LYS A 42 54.832 4.806 12.531 1.00 0.00 H new ATOM 0 HG2 LYS A 42 55.000 7.202 13.917 1.00 0.00 H new ATOM 0 HG3 LYS A 42 55.482 7.672 12.299 1.00 0.00 H new ATOM 0 HD2 LYS A 42 53.033 5.944 12.719 1.00 0.00 H new ATOM 0 HD3 LYS A 42 52.937 7.680 12.940 1.00 0.00 H new ATOM 0 HE2 LYS A 42 53.652 8.089 10.653 1.00 0.00 H new ATOM 0 HE3 LYS A 42 54.043 6.398 10.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 51.919 6.956 9.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 51.694 5.845 10.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 51.316 7.484 10.918 1.00 0.00 H new ATOM 661 N LYS A 43 57.043 7.057 15.234 1.00 0.00 N ATOM 662 CA LYS A 43 57.841 8.186 15.695 1.00 0.00 C ATOM 663 C LYS A 43 59.118 7.708 16.378 1.00 0.00 C ATOM 664 O LYS A 43 60.122 8.421 16.410 1.00 0.00 O ATOM 665 CB LYS A 43 57.028 9.052 16.660 1.00 0.00 C ATOM 666 CG LYS A 43 57.553 10.471 16.794 1.00 0.00 C ATOM 667 CD LYS A 43 56.982 11.381 15.719 1.00 0.00 C ATOM 668 CE LYS A 43 57.712 12.715 15.673 1.00 0.00 C ATOM 669 NZ LYS A 43 59.095 12.573 15.139 1.00 0.00 N ATOM 0 H LYS A 43 56.180 6.910 15.757 1.00 0.00 H new ATOM 0 HA LYS A 43 58.117 8.782 14.825 1.00 0.00 H new ATOM 0 HB2 LYS A 43 55.993 9.087 16.319 1.00 0.00 H new ATOM 0 HB3 LYS A 43 57.024 8.581 17.643 1.00 0.00 H new ATOM 0 HG2 LYS A 43 57.296 10.863 17.778 1.00 0.00 H new ATOM 0 HG3 LYS A 43 58.641 10.465 16.727 1.00 0.00 H new ATOM 0 HD2 LYS A 43 57.056 10.891 14.748 1.00 0.00 H new ATOM 0 HD3 LYS A 43 55.922 11.551 15.910 1.00 0.00 H new ATOM 0 HE2 LYS A 43 57.153 13.414 15.051 1.00 0.00 H new ATOM 0 HE3 LYS A 43 57.752 13.142 16.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 59.467 13.510 14.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 59.705 12.143 15.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 59.081 11.966 14.295 1.00 0.00 H new ATOM 683 N LEU A 44 59.075 6.497 16.922 1.00 0.00 N ATOM 684 CA LEU A 44 60.229 5.922 17.604 1.00 0.00 C ATOM 685 C LEU A 44 61.267 5.433 16.599 1.00 0.00 C ATOM 686 O LEU A 44 62.469 5.468 16.866 1.00 0.00 O ATOM 687 CB LEU A 44 59.791 4.766 18.505 1.00 0.00 C ATOM 688 CG LEU A 44 59.646 5.092 19.992 1.00 0.00 C ATOM 689 CD1 LEU A 44 58.217 5.505 20.310 1.00 0.00 C ATOM 690 CD2 LEU A 44 60.060 3.900 20.842 1.00 0.00 C ATOM 0 H LEU A 44 58.253 5.894 16.904 1.00 0.00 H new ATOM 0 HA LEU A 44 60.682 6.701 18.218 1.00 0.00 H new ATOM 0 HB2 LEU A 44 58.835 4.390 18.141 1.00 0.00 H new ATOM 0 HB3 LEU A 44 60.513 3.956 18.400 1.00 0.00 H new ATOM 0 HG LEU A 44 60.305 5.927 20.228 1.00 0.00 H new ATOM 0 HD11 LEU A 44 58.132 5.733 21.372 1.00 0.00 H new ATOM 0 HD12 LEU A 44 57.955 6.388 19.727 1.00 0.00 H new ATOM 0 HD13 LEU A 44 57.538 4.690 20.059 1.00 0.00 H new ATOM 0 HD21 LEU A 44 59.950 4.150 21.897 1.00 0.00 H new ATOM 0 HD22 LEU A 44 59.426 3.046 20.604 1.00 0.00 H new ATOM 0 HD23 LEU A 44 61.100 3.649 20.635 1.00 0.00 H new ATOM 702 N ILE A 45 60.796 4.981 15.442 1.00 0.00 N ATOM 703 CA ILE A 45 61.683 4.488 14.396 1.00 0.00 C ATOM 704 C ILE A 45 61.726 5.450 13.213 1.00 0.00 C ATOM 705 O ILE A 45 61.535 5.048 12.066 1.00 0.00 O ATOM 706 CB ILE A 45 61.248 3.098 13.896 1.00 0.00 C ATOM 707 CG1 ILE A 45 60.887 2.197 15.079 1.00 0.00 C ATOM 708 CG2 ILE A 45 62.350 2.466 13.060 1.00 0.00 C ATOM 709 CD1 ILE A 45 59.426 2.263 15.466 1.00 0.00 C ATOM 0 H ILE A 45 59.804 4.946 15.205 1.00 0.00 H new ATOM 0 HA ILE A 45 62.677 4.412 14.837 1.00 0.00 H new ATOM 0 HB ILE A 45 60.365 3.215 13.268 1.00 0.00 H new ATOM 0 HG12 ILE A 45 61.143 1.167 14.832 1.00 0.00 H new ATOM 0 HG13 ILE A 45 61.495 2.479 15.939 1.00 0.00 H new ATOM 0 HG21 ILE A 45 62.027 1.484 12.714 1.00 0.00 H new ATOM 0 HG22 ILE A 45 62.564 3.101 12.200 1.00 0.00 H new ATOM 0 HG23 ILE A 45 63.250 2.359 13.665 1.00 0.00 H new ATOM 0 HD11 ILE A 45 59.243 1.599 16.311 1.00 0.00 H new ATOM 0 HD12 ILE A 45 59.169 3.285 15.745 1.00 0.00 H new ATOM 0 HD13 ILE A 45 58.811 1.952 14.621 1.00 0.00 H new ATOM 721 N ALA A 46 61.980 6.722 13.502 1.00 0.00 N ATOM 722 CA ALA A 46 62.052 7.742 12.462 1.00 0.00 C ATOM 723 C ALA A 46 63.469 7.863 11.910 1.00 0.00 C ATOM 724 O ALA A 46 64.250 8.703 12.359 1.00 0.00 O ATOM 725 CB ALA A 46 61.578 9.082 13.003 1.00 0.00 C ATOM 0 H ALA A 46 62.139 7.071 14.447 1.00 0.00 H new ATOM 0 HA ALA A 46 61.396 7.440 11.645 1.00 0.00 H new ATOM 0 HB1 ALA A 46 61.637 9.834 12.216 1.00 0.00 H new ATOM 0 HB2 ALA A 46 60.546 8.993 13.343 1.00 0.00 H new ATOM 0 HB3 ALA A 46 62.210 9.381 13.839 1.00 0.00 H new ATOM 731 N CYS A 47 63.793 7.021 10.936 1.00 0.00 N ATOM 732 CA CYS A 47 65.117 7.033 10.324 1.00 0.00 C ATOM 733 C CYS A 47 65.012 7.020 8.802 1.00 0.00 C ATOM 734 O CYS A 47 63.939 6.791 8.246 1.00 0.00 O ATOM 735 CB CYS A 47 65.934 5.832 10.801 1.00 0.00 C ATOM 736 SG CYS A 47 66.821 6.112 12.352 1.00 0.00 S ATOM 0 H CYS A 47 63.158 6.321 10.553 1.00 0.00 H new ATOM 0 HA CYS A 47 65.622 7.950 10.628 1.00 0.00 H new ATOM 0 HB2 CYS A 47 65.267 4.979 10.925 1.00 0.00 H new ATOM 0 HB3 CYS A 47 66.653 5.565 10.027 1.00 0.00 H new ATOM 0 HG CYS A 47 67.481 5.039 12.674 1.00 0.00 H new TER 742 CYS A 47