USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 310 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 GLY N :NH3+ -105:sc= 0.00844 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -1.9 K(o=-1.9,f=-2.7) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot -150:sc= -1.28 USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 165:sc=-0.00999 (180deg=-0.17) USER MOD Single : A 23 MET CE :methyl 178:sc=-0.000857 (180deg=-0.00863) USER MOD Single : A 31 THR OG1 : rot 64:sc= 1.29 USER MOD Single : A 36 THR OG1 : rot -1:sc= -0.595 USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.869 -11.163 9.492 1.00 10.43 N ATOM 2 CA GLY A 1 5.649 -11.661 8.375 1.00 72.33 C ATOM 3 C GLY A 1 5.994 -10.573 7.378 1.00 64.31 C ATOM 4 O GLY A 1 5.181 -9.690 7.106 1.00 64.31 O ATOM 0 H1 GLY A 1 5.474 -11.094 10.335 1.00 10.43 H new ATOM 0 H2 GLY A 1 4.491 -10.223 9.259 1.00 10.43 H new ATOM 0 H3 GLY A 1 4.082 -11.815 9.684 1.00 10.43 H new ATOM 0 HA2 GLY A 1 6.568 -12.111 8.750 1.00 72.33 H new ATOM 0 HA3 GLY A 1 5.091 -12.449 7.869 1.00 72.33 H new ATOM 8 N SER A 2 7.205 -10.636 6.831 1.00 41.15 N ATOM 9 CA SER A 2 7.657 -9.645 5.862 1.00 14.45 C ATOM 10 C SER A 2 7.620 -8.242 6.461 1.00 12.33 C ATOM 11 O SER A 2 6.694 -7.473 6.208 1.00 10.14 O ATOM 12 CB SER A 2 6.790 -9.697 4.604 1.00 62.31 C ATOM 13 OG SER A 2 7.471 -9.145 3.491 1.00 21.31 O ATOM 0 H SER A 2 7.889 -11.362 7.043 1.00 41.15 H new ATOM 0 HA SER A 2 8.687 -9.880 5.594 1.00 14.45 H new ATOM 0 HB2 SER A 2 6.516 -10.730 4.390 1.00 62.31 H new ATOM 0 HB3 SER A 2 5.863 -9.150 4.775 1.00 62.31 H new ATOM 0 HG SER A 2 6.895 -9.192 2.699 1.00 21.31 H new ATOM 18 N GLN A 3 8.635 -7.919 7.257 1.00 41.05 N ATOM 19 CA GLN A 3 8.718 -6.609 7.894 1.00 63.31 C ATOM 20 C GLN A 3 10.168 -6.145 7.997 1.00 74.24 C ATOM 21 O GLN A 3 10.543 -5.456 8.945 1.00 0.25 O ATOM 22 CB GLN A 3 8.084 -6.654 9.285 1.00 60.15 C ATOM 23 CG GLN A 3 8.500 -7.864 10.105 1.00 24.05 C ATOM 24 CD GLN A 3 9.974 -7.850 10.458 1.00 54.32 C ATOM 25 OE1 GLN A 3 10.807 -8.377 9.720 1.00 31.30 O ATOM 26 NE2 GLN A 3 10.305 -7.245 11.592 1.00 14.44 N ATOM 0 H GLN A 3 9.410 -8.545 7.476 1.00 41.05 H new ATOM 0 HA GLN A 3 8.171 -5.897 7.276 1.00 63.31 H new ATOM 0 HB2 GLN A 3 8.354 -5.748 9.827 1.00 60.15 H new ATOM 0 HB3 GLN A 3 6.999 -6.652 9.181 1.00 60.15 H new ATOM 0 HG2 GLN A 3 7.911 -7.897 11.022 1.00 24.05 H new ATOM 0 HG3 GLN A 3 8.272 -8.772 9.547 1.00 24.05 H new ATOM 0 HE21 GLN A 3 9.582 -6.821 12.174 1.00 14.44 H new ATOM 0 HE22 GLN A 3 11.282 -7.204 11.882 1.00 14.44 H new ATOM 33 N LYS A 4 10.977 -6.528 7.015 1.00 12.42 N ATOM 34 CA LYS A 4 12.386 -6.151 6.995 1.00 73.12 C ATOM 35 C LYS A 4 12.743 -5.456 5.685 1.00 41.02 C ATOM 36 O LYS A 4 13.534 -4.511 5.667 1.00 32.42 O ATOM 37 CB LYS A 4 13.268 -7.387 7.186 1.00 50.42 C ATOM 38 CG LYS A 4 12.944 -8.520 6.228 1.00 12.32 C ATOM 39 CD LYS A 4 13.778 -9.755 6.524 1.00 62.35 C ATOM 40 CE LYS A 4 13.091 -10.663 7.533 1.00 2.34 C ATOM 41 NZ LYS A 4 13.623 -12.053 7.479 1.00 61.32 N ATOM 0 H LYS A 4 10.682 -7.099 6.223 1.00 12.42 H new ATOM 0 HA LYS A 4 12.563 -5.456 7.815 1.00 73.12 H new ATOM 0 HB2 LYS A 4 14.312 -7.101 7.057 1.00 50.42 H new ATOM 0 HB3 LYS A 4 13.159 -7.746 8.210 1.00 50.42 H new ATOM 0 HG2 LYS A 4 11.885 -8.768 6.301 1.00 12.32 H new ATOM 0 HG3 LYS A 4 13.125 -8.195 5.204 1.00 12.32 H new ATOM 0 HD2 LYS A 4 13.956 -10.305 5.600 1.00 62.35 H new ATOM 0 HD3 LYS A 4 14.752 -9.454 6.908 1.00 62.35 H new ATOM 0 HE2 LYS A 4 13.228 -10.260 8.537 1.00 2.34 H new ATOM 0 HE3 LYS A 4 12.019 -10.677 7.339 1.00 2.34 H new ATOM 0 HZ1 LYS A 4 13.130 -12.641 8.181 1.00 61.32 H new ATOM 0 HZ2 LYS A 4 13.470 -12.447 6.529 1.00 61.32 H new ATOM 0 HZ3 LYS A 4 14.641 -12.043 7.690 1.00 61.32 H new ATOM 51 N LEU A 5 12.156 -5.928 4.591 1.00 3.32 N ATOM 52 CA LEU A 5 12.412 -5.350 3.276 1.00 2.22 C ATOM 53 C LEU A 5 11.678 -4.022 3.112 1.00 32.41 C ATOM 54 O LEU A 5 12.230 -3.056 2.587 1.00 51.41 O ATOM 55 CB LEU A 5 11.982 -6.323 2.177 1.00 54.02 C ATOM 56 CG LEU A 5 12.739 -6.218 0.853 1.00 51.14 C ATOM 57 CD1 LEU A 5 12.478 -7.443 -0.010 1.00 52.33 C ATOM 58 CD2 LEU A 5 12.346 -4.947 0.113 1.00 72.31 C ATOM 0 H LEU A 5 11.500 -6.709 4.588 1.00 3.32 H new ATOM 0 HA LEU A 5 13.483 -5.165 3.190 1.00 2.22 H new ATOM 0 HB2 LEU A 5 12.092 -7.339 2.556 1.00 54.02 H new ATOM 0 HB3 LEU A 5 10.921 -6.170 1.979 1.00 54.02 H new ATOM 0 HG LEU A 5 13.806 -6.173 1.069 1.00 51.14 H new ATOM 0 HD11 LEU A 5 13.025 -7.350 -0.948 1.00 52.33 H new ATOM 0 HD12 LEU A 5 12.811 -8.337 0.517 1.00 52.33 H new ATOM 0 HD13 LEU A 5 11.411 -7.521 -0.218 1.00 52.33 H new ATOM 0 HD21 LEU A 5 12.895 -4.889 -0.827 1.00 72.31 H new ATOM 0 HD22 LEU A 5 11.276 -4.961 -0.092 1.00 72.31 H new ATOM 0 HD23 LEU A 5 12.586 -4.079 0.727 1.00 72.31 H new ATOM 69 N VAL A 6 10.429 -3.983 3.567 1.00 50.32 N ATOM 70 CA VAL A 6 9.620 -2.773 3.474 1.00 0.34 C ATOM 71 C VAL A 6 10.347 -1.578 4.080 1.00 53.12 C ATOM 72 O VAL A 6 10.293 -0.470 3.547 1.00 2.24 O ATOM 73 CB VAL A 6 8.264 -2.950 4.183 1.00 50.52 C ATOM 74 CG1 VAL A 6 7.398 -1.713 3.995 1.00 11.31 C ATOM 75 CG2 VAL A 6 7.552 -4.192 3.669 1.00 42.11 C ATOM 0 H VAL A 6 9.956 -4.775 4.003 1.00 50.32 H new ATOM 0 HA VAL A 6 9.446 -2.588 2.414 1.00 0.34 H new ATOM 0 HB VAL A 6 8.446 -3.079 5.250 1.00 50.52 H new ATOM 0 HG11 VAL A 6 6.444 -1.856 4.503 1.00 11.31 H new ATOM 0 HG12 VAL A 6 7.906 -0.846 4.416 1.00 11.31 H new ATOM 0 HG13 VAL A 6 7.222 -1.550 2.932 1.00 11.31 H new ATOM 0 HG21 VAL A 6 6.596 -4.301 4.181 1.00 42.11 H new ATOM 0 HG22 VAL A 6 7.381 -4.096 2.597 1.00 42.11 H new ATOM 0 HG23 VAL A 6 8.169 -5.070 3.860 1.00 42.11 H new ATOM 85 N PHE A 7 11.026 -1.810 5.199 1.00 24.41 N ATOM 86 CA PHE A 7 11.763 -0.753 5.879 1.00 2.34 C ATOM 87 C PHE A 7 12.717 -0.050 4.917 1.00 42.54 C ATOM 88 O PHE A 7 12.631 1.163 4.716 1.00 33.10 O ATOM 89 CB PHE A 7 12.547 -1.327 7.061 1.00 33.12 C ATOM 90 CG PHE A 7 12.867 -0.311 8.119 1.00 2.21 C ATOM 91 CD1 PHE A 7 11.861 0.240 8.897 1.00 53.22 C ATOM 92 CD2 PHE A 7 14.174 0.096 8.335 1.00 52.24 C ATOM 93 CE1 PHE A 7 12.152 1.175 9.871 1.00 53.41 C ATOM 94 CE2 PHE A 7 14.471 1.031 9.309 1.00 4.42 C ATOM 95 CZ PHE A 7 13.459 1.573 10.078 1.00 63.54 C ATOM 0 H PHE A 7 11.081 -2.721 5.654 1.00 24.41 H new ATOM 0 HA PHE A 7 11.043 -0.023 6.249 1.00 2.34 H new ATOM 0 HB2 PHE A 7 11.972 -2.137 7.509 1.00 33.12 H new ATOM 0 HB3 PHE A 7 13.476 -1.762 6.693 1.00 33.12 H new ATOM 0 HD1 PHE A 7 10.837 -0.065 8.740 1.00 53.22 H new ATOM 0 HD2 PHE A 7 14.969 -0.322 7.736 1.00 52.24 H new ATOM 0 HE1 PHE A 7 11.358 1.595 10.471 1.00 53.41 H new ATOM 0 HE2 PHE A 7 15.494 1.338 9.469 1.00 4.42 H new ATOM 0 HZ PHE A 7 13.689 2.305 10.838 1.00 63.54 H new ATOM 104 N PHE A 8 13.625 -0.817 4.325 1.00 63.33 N ATOM 105 CA PHE A 8 14.595 -0.269 3.385 1.00 14.01 C ATOM 106 C PHE A 8 13.895 0.354 2.181 1.00 73.32 C ATOM 107 O PHE A 8 14.305 1.401 1.683 1.00 24.22 O ATOM 108 CB PHE A 8 15.560 -1.360 2.919 1.00 74.50 C ATOM 109 CG PHE A 8 16.555 -1.769 3.968 1.00 11.43 C ATOM 110 CD1 PHE A 8 16.238 -2.743 4.901 1.00 11.33 C ATOM 111 CD2 PHE A 8 17.807 -1.177 4.022 1.00 73.00 C ATOM 112 CE1 PHE A 8 17.152 -3.121 5.867 1.00 55.15 C ATOM 113 CE2 PHE A 8 18.724 -1.551 4.986 1.00 72.31 C ATOM 114 CZ PHE A 8 18.396 -2.523 5.910 1.00 33.13 C ATOM 0 H PHE A 8 13.710 -1.822 4.480 1.00 63.33 H new ATOM 0 HA PHE A 8 15.159 0.510 3.898 1.00 14.01 H new ATOM 0 HB2 PHE A 8 14.986 -2.235 2.613 1.00 74.50 H new ATOM 0 HB3 PHE A 8 16.097 -1.007 2.038 1.00 74.50 H new ATOM 0 HD1 PHE A 8 15.266 -3.212 4.873 1.00 11.33 H new ATOM 0 HD2 PHE A 8 18.069 -0.415 3.303 1.00 73.00 H new ATOM 0 HE1 PHE A 8 16.893 -3.883 6.587 1.00 55.15 H new ATOM 0 HE2 PHE A 8 19.697 -1.083 5.017 1.00 72.31 H new ATOM 0 HZ PHE A 8 19.111 -2.815 6.665 1.00 33.13 H new ATOM 123 N ALA A 9 12.834 -0.301 1.718 1.00 45.52 N ATOM 124 CA ALA A 9 12.074 0.188 0.574 1.00 1.21 C ATOM 125 C ALA A 9 11.562 1.603 0.818 1.00 55.02 C ATOM 126 O ALA A 9 11.633 2.460 -0.062 1.00 2.21 O ATOM 127 CB ALA A 9 10.916 -0.750 0.270 1.00 24.22 C ATOM 0 H ALA A 9 12.482 -1.171 2.118 1.00 45.52 H new ATOM 0 HA ALA A 9 12.741 0.216 -0.288 1.00 1.21 H new ATOM 0 HB1 ALA A 9 10.357 -0.373 -0.586 1.00 24.22 H new ATOM 0 HB2 ALA A 9 11.303 -1.743 0.042 1.00 24.22 H new ATOM 0 HB3 ALA A 9 10.257 -0.807 1.136 1.00 24.22 H new ATOM 133 N GLU A 10 11.045 1.840 2.020 1.00 41.30 N ATOM 134 CA GLU A 10 10.519 3.153 2.379 1.00 33.13 C ATOM 135 C GLU A 10 11.648 4.105 2.764 1.00 65.33 C ATOM 136 O GLU A 10 11.520 5.322 2.631 1.00 3.10 O ATOM 137 CB GLU A 10 9.525 3.029 3.537 1.00 3.03 C ATOM 138 CG GLU A 10 8.077 2.924 3.087 1.00 44.12 C ATOM 139 CD GLU A 10 7.429 4.281 2.888 1.00 55.01 C ATOM 140 OE1 GLU A 10 7.651 4.894 1.823 1.00 40.24 O ATOM 141 OE2 GLU A 10 6.701 4.730 3.799 1.00 25.40 O ATOM 0 H GLU A 10 10.979 1.142 2.760 1.00 41.30 H new ATOM 0 HA GLU A 10 10.004 3.560 1.509 1.00 33.13 H new ATOM 0 HB2 GLU A 10 9.778 2.149 4.129 1.00 3.03 H new ATOM 0 HB3 GLU A 10 9.632 3.895 4.191 1.00 3.03 H new ATOM 0 HG2 GLU A 10 8.030 2.363 2.154 1.00 44.12 H new ATOM 0 HG3 GLU A 10 7.510 2.360 3.827 1.00 44.12 H new ATOM 146 N ASP A 11 12.752 3.541 3.242 1.00 70.03 N ATOM 147 CA ASP A 11 13.904 4.339 3.646 1.00 42.44 C ATOM 148 C ASP A 11 14.655 4.866 2.427 1.00 20.51 C ATOM 149 O ASP A 11 15.310 5.906 2.489 1.00 33.41 O ATOM 150 CB ASP A 11 14.845 3.509 4.520 1.00 55.34 C ATOM 151 CG ASP A 11 16.151 4.224 4.806 1.00 25.34 C ATOM 152 OD1 ASP A 11 16.112 5.438 5.096 1.00 22.42 O ATOM 153 OD2 ASP A 11 17.213 3.569 4.738 1.00 70.15 O ATOM 0 H ASP A 11 12.873 2.535 3.359 1.00 70.03 H new ATOM 0 HA ASP A 11 13.541 5.190 4.222 1.00 42.44 H new ATOM 0 HB2 ASP A 11 14.349 3.274 5.462 1.00 55.34 H new ATOM 0 HB3 ASP A 11 15.054 2.561 4.025 1.00 55.34 H new ATOM 157 N VAL A 12 14.555 4.139 1.318 1.00 22.24 N ATOM 158 CA VAL A 12 15.224 4.532 0.084 1.00 4.54 C ATOM 159 C VAL A 12 14.245 5.170 -0.895 1.00 54.05 C ATOM 160 O VAL A 12 14.607 6.062 -1.661 1.00 33.23 O ATOM 161 CB VAL A 12 15.900 3.327 -0.597 1.00 3.13 C ATOM 162 CG1 VAL A 12 14.860 2.300 -1.019 1.00 11.42 C ATOM 163 CG2 VAL A 12 16.726 3.783 -1.791 1.00 71.44 C ATOM 0 H VAL A 12 14.017 3.275 1.250 1.00 22.24 H new ATOM 0 HA VAL A 12 15.987 5.261 0.358 1.00 4.54 H new ATOM 0 HB VAL A 12 16.571 2.856 0.121 1.00 3.13 H new ATOM 0 HG11 VAL A 12 15.356 1.456 -1.498 1.00 11.42 H new ATOM 0 HG12 VAL A 12 14.316 1.951 -0.141 1.00 11.42 H new ATOM 0 HG13 VAL A 12 14.162 2.756 -1.720 1.00 11.42 H new ATOM 0 HG21 VAL A 12 17.196 2.918 -2.260 1.00 71.44 H new ATOM 0 HG22 VAL A 12 16.078 4.280 -2.513 1.00 71.44 H new ATOM 0 HG23 VAL A 12 17.496 4.478 -1.456 1.00 71.44 H new ATOM 173 N GLY A 13 12.998 4.708 -0.861 1.00 72.13 N ATOM 174 CA GLY A 13 11.983 5.245 -1.749 1.00 14.32 C ATOM 175 C GLY A 13 12.420 5.237 -3.200 1.00 4.32 C ATOM 176 O GLY A 13 12.956 4.243 -3.689 1.00 31.45 O ATOM 0 H GLY A 13 12.673 3.972 -0.234 1.00 72.13 H new ATOM 0 HA2 GLY A 13 11.068 4.662 -1.645 1.00 14.32 H new ATOM 0 HA3 GLY A 13 11.746 6.266 -1.450 1.00 14.32 H new ATOM 180 N SER A 14 12.189 6.349 -3.893 1.00 33.04 N ATOM 181 CA SER A 14 12.557 6.463 -5.298 1.00 43.34 C ATOM 182 C SER A 14 12.593 7.926 -5.733 1.00 52.05 C ATOM 183 O SER A 14 13.662 8.504 -5.916 1.00 51.52 O ATOM 184 CB SER A 14 11.572 5.684 -6.171 1.00 65.31 C ATOM 185 OG SER A 14 10.431 5.292 -5.427 1.00 41.41 O ATOM 0 H SER A 14 11.749 7.182 -3.503 1.00 33.04 H new ATOM 0 HA SER A 14 13.554 6.040 -5.422 1.00 43.34 H new ATOM 0 HB2 SER A 14 11.265 6.300 -7.016 1.00 65.31 H new ATOM 0 HB3 SER A 14 12.064 4.802 -6.581 1.00 65.31 H new ATOM 0 HG SER A 14 10.073 4.456 -5.793 1.00 41.41 H new ATOM 190 N ASN A 15 11.413 8.516 -5.896 1.00 64.15 N ATOM 191 CA ASN A 15 11.307 9.911 -6.310 1.00 62.22 C ATOM 192 C ASN A 15 10.033 10.546 -5.762 1.00 64.11 C ATOM 193 O ASN A 15 10.076 11.332 -4.815 1.00 61.34 O ATOM 194 CB ASN A 15 11.325 10.014 -7.837 1.00 2.45 C ATOM 195 CG ASN A 15 11.106 11.434 -8.323 1.00 73.42 C ATOM 196 OD1 ASN A 15 10.029 11.773 -8.815 1.00 1.30 O ATOM 197 ND2 ASN A 15 12.128 12.271 -8.187 1.00 55.01 N ATOM 0 H ASN A 15 10.518 8.051 -5.748 1.00 64.15 H new ATOM 0 HA ASN A 15 12.164 10.450 -5.905 1.00 62.22 H new ATOM 0 HB2 ASN A 15 12.281 9.648 -8.212 1.00 2.45 H new ATOM 0 HB3 ASN A 15 10.551 9.368 -8.251 1.00 2.45 H new ATOM 0 HD21 ASN A 15 12.039 13.239 -8.496 1.00 55.01 H new ATOM 0 HD22 ASN A 15 13.002 11.946 -7.773 1.00 55.01 H new ATOM 203 N LYS A 16 8.900 10.200 -6.363 1.00 23.12 N ATOM 204 CA LYS A 16 7.612 10.733 -5.936 1.00 2.52 C ATOM 205 C LYS A 16 6.518 9.677 -6.058 1.00 12.50 C ATOM 206 O LYS A 16 6.062 9.123 -5.059 1.00 61.53 O ATOM 207 CB LYS A 16 7.245 11.963 -6.768 1.00 62.15 C ATOM 208 CG LYS A 16 5.783 12.363 -6.651 1.00 11.24 C ATOM 209 CD LYS A 16 5.559 13.795 -7.105 1.00 14.54 C ATOM 210 CE LYS A 16 5.729 13.936 -8.609 1.00 44.13 C ATOM 211 NZ LYS A 16 4.638 13.251 -9.357 1.00 1.04 N ATOM 0 H LYS A 16 8.848 9.552 -7.149 1.00 23.12 H new ATOM 0 HA LYS A 16 7.696 11.023 -4.889 1.00 2.52 H new ATOM 0 HB2 LYS A 16 7.868 12.801 -6.456 1.00 62.15 H new ATOM 0 HB3 LYS A 16 7.476 11.765 -7.815 1.00 62.15 H new ATOM 0 HG2 LYS A 16 5.171 11.690 -7.252 1.00 11.24 H new ATOM 0 HG3 LYS A 16 5.456 12.253 -5.617 1.00 11.24 H new ATOM 0 HD2 LYS A 16 4.557 14.116 -6.819 1.00 14.54 H new ATOM 0 HD3 LYS A 16 6.262 14.454 -6.595 1.00 14.54 H new ATOM 0 HE2 LYS A 16 5.744 14.993 -8.875 1.00 44.13 H new ATOM 0 HE3 LYS A 16 6.691 13.519 -8.907 1.00 44.13 H new ATOM 0 HZ1 LYS A 16 4.639 13.574 -10.346 1.00 1.04 H new ATOM 0 HZ2 LYS A 16 4.790 12.223 -9.329 1.00 1.04 H new ATOM 0 HZ3 LYS A 16 3.722 13.477 -8.920 1.00 1.04 H new ATOM 221 N GLY A 17 6.102 9.403 -7.291 1.00 35.53 N ATOM 222 CA GLY A 17 5.066 8.413 -7.520 1.00 43.00 C ATOM 223 C GLY A 17 5.584 6.993 -7.409 1.00 2.15 C ATOM 224 O GLY A 17 4.852 6.086 -7.015 1.00 60.20 O ATOM 0 H GLY A 17 6.464 9.849 -8.134 1.00 35.53 H new ATOM 0 HA2 GLY A 17 4.262 8.560 -6.799 1.00 43.00 H new ATOM 0 HA3 GLY A 17 4.637 8.563 -8.511 1.00 43.00 H new ATOM 228 N ALA A 18 6.853 6.799 -7.757 1.00 53.01 N ATOM 229 CA ALA A 18 7.469 5.480 -7.693 1.00 31.42 C ATOM 230 C ALA A 18 7.256 4.840 -6.326 1.00 13.35 C ATOM 231 O ALA A 18 6.979 3.644 -6.225 1.00 61.10 O ATOM 232 CB ALA A 18 8.955 5.575 -8.007 1.00 41.24 C ATOM 0 H ALA A 18 7.473 7.539 -8.086 1.00 53.01 H new ATOM 0 HA ALA A 18 6.990 4.847 -8.440 1.00 31.42 H new ATOM 0 HB1 ALA A 18 9.402 4.582 -7.955 1.00 41.24 H new ATOM 0 HB2 ALA A 18 9.090 5.982 -9.009 1.00 41.24 H new ATOM 0 HB3 ALA A 18 9.439 6.229 -7.282 1.00 41.24 H new ATOM 238 N ILE A 19 7.389 5.642 -5.275 1.00 54.24 N ATOM 239 CA ILE A 19 7.210 5.154 -3.913 1.00 62.13 C ATOM 240 C ILE A 19 5.829 4.532 -3.728 1.00 4.55 C ATOM 241 O ILE A 19 5.707 3.386 -3.296 1.00 43.24 O ATOM 242 CB ILE A 19 7.395 6.283 -2.881 1.00 74.50 C ATOM 243 CG1 ILE A 19 8.780 6.915 -3.028 1.00 45.20 C ATOM 244 CG2 ILE A 19 7.199 5.747 -1.471 1.00 72.34 C ATOM 245 CD1 ILE A 19 8.754 8.428 -3.046 1.00 61.45 C ATOM 0 H ILE A 19 7.620 6.633 -5.341 1.00 54.24 H new ATOM 0 HA ILE A 19 7.973 4.393 -3.748 1.00 62.13 H new ATOM 0 HB ILE A 19 6.644 7.051 -3.065 1.00 74.50 H new ATOM 0 HG12 ILE A 19 9.413 6.580 -2.206 1.00 45.20 H new ATOM 0 HG13 ILE A 19 9.238 6.556 -3.950 1.00 45.20 H new ATOM 0 HG21 ILE A 19 7.333 6.556 -0.752 1.00 72.34 H new ATOM 0 HG22 ILE A 19 6.193 5.338 -1.374 1.00 72.34 H new ATOM 0 HG23 ILE A 19 7.930 4.963 -1.275 1.00 72.34 H new ATOM 0 HD11 ILE A 19 9.770 8.808 -3.153 1.00 61.45 H new ATOM 0 HD12 ILE A 19 8.148 8.772 -3.884 1.00 61.45 H new ATOM 0 HD13 ILE A 19 8.325 8.796 -2.114 1.00 61.45 H new ATOM 256 N ILE A 20 4.794 5.296 -4.061 1.00 32.13 N ATOM 257 CA ILE A 20 3.423 4.819 -3.934 1.00 62.04 C ATOM 258 C ILE A 20 3.211 3.537 -4.732 1.00 42.10 C ATOM 259 O ILE A 20 2.720 2.540 -4.206 1.00 30.35 O ATOM 260 CB ILE A 20 2.412 5.880 -4.410 1.00 72.53 C ATOM 261 CG1 ILE A 20 2.592 7.178 -3.620 1.00 72.41 C ATOM 262 CG2 ILE A 20 0.989 5.358 -4.265 1.00 4.53 C ATOM 263 CD1 ILE A 20 3.257 8.279 -4.413 1.00 45.54 C ATOM 0 H ILE A 20 4.879 6.247 -4.420 1.00 32.13 H new ATOM 0 HA ILE A 20 3.255 4.617 -2.876 1.00 62.04 H new ATOM 0 HB ILE A 20 2.596 6.090 -5.464 1.00 72.53 H new ATOM 0 HG12 ILE A 20 1.616 7.525 -3.279 1.00 72.41 H new ATOM 0 HG13 ILE A 20 3.186 6.973 -2.730 1.00 72.41 H new ATOM 0 HG21 ILE A 20 0.286 6.118 -4.605 1.00 4.53 H new ATOM 0 HG22 ILE A 20 0.869 4.457 -4.867 1.00 4.53 H new ATOM 0 HG23 ILE A 20 0.792 5.124 -3.219 1.00 4.53 H new ATOM 0 HD11 ILE A 20 3.352 9.169 -3.791 1.00 45.54 H new ATOM 0 HD12 ILE A 20 4.247 7.951 -4.731 1.00 45.54 H new ATOM 0 HD13 ILE A 20 2.653 8.512 -5.290 1.00 45.54 H new ATOM 274 N GLY A 21 3.585 3.571 -6.008 1.00 44.41 N ATOM 275 CA GLY A 21 3.430 2.406 -6.858 1.00 4.24 C ATOM 276 C GLY A 21 4.203 1.207 -6.345 1.00 42.21 C ATOM 277 O GLY A 21 3.747 0.069 -6.462 1.00 35.35 O ATOM 0 H GLY A 21 3.993 4.385 -6.468 1.00 44.41 H new ATOM 0 HA2 GLY A 21 2.373 2.150 -6.929 1.00 4.24 H new ATOM 0 HA3 GLY A 21 3.767 2.648 -7.866 1.00 4.24 H new ATOM 281 N LEU A 22 5.377 1.461 -5.777 1.00 60.34 N ATOM 282 CA LEU A 22 6.216 0.392 -5.246 1.00 4.30 C ATOM 283 C LEU A 22 5.524 -0.318 -4.087 1.00 23.54 C ATOM 284 O LEU A 22 5.375 -1.540 -4.097 1.00 53.32 O ATOM 285 CB LEU A 22 7.561 0.956 -4.784 1.00 1.51 C ATOM 286 CG LEU A 22 8.489 -0.024 -4.065 1.00 24.23 C ATOM 287 CD1 LEU A 22 8.698 -1.275 -4.906 1.00 11.31 C ATOM 288 CD2 LEU A 22 9.822 0.637 -3.749 1.00 3.32 C ATOM 0 H LEU A 22 5.769 2.397 -5.672 1.00 60.34 H new ATOM 0 HA LEU A 22 6.387 -0.333 -6.042 1.00 4.30 H new ATOM 0 HB2 LEU A 22 8.086 1.350 -5.655 1.00 1.51 H new ATOM 0 HB3 LEU A 22 7.370 1.798 -4.119 1.00 1.51 H new ATOM 0 HG LEU A 22 8.020 -0.316 -3.125 1.00 24.23 H new ATOM 0 HD11 LEU A 22 9.361 -1.961 -4.379 1.00 11.31 H new ATOM 0 HD12 LEU A 22 7.738 -1.760 -5.081 1.00 11.31 H new ATOM 0 HD13 LEU A 22 9.145 -1.001 -5.861 1.00 11.31 H new ATOM 0 HD21 LEU A 22 10.469 -0.075 -3.237 1.00 3.32 H new ATOM 0 HD22 LEU A 22 10.297 0.959 -4.676 1.00 3.32 H new ATOM 0 HD23 LEU A 22 9.656 1.502 -3.107 1.00 3.32 H new ATOM 299 N MET A 23 5.103 0.455 -3.092 1.00 24.11 N ATOM 300 CA MET A 23 4.424 -0.102 -1.928 1.00 41.44 C ATOM 301 C MET A 23 3.069 -0.684 -2.317 1.00 53.33 C ATOM 302 O MET A 23 2.775 -1.845 -2.028 1.00 22.03 O ATOM 303 CB MET A 23 4.241 0.975 -0.855 1.00 64.04 C ATOM 304 CG MET A 23 5.550 1.562 -0.355 1.00 14.53 C ATOM 305 SD MET A 23 5.305 2.991 0.717 1.00 54.30 S ATOM 306 CE MET A 23 4.845 2.189 2.252 1.00 43.33 C ATOM 0 H MET A 23 5.220 1.468 -3.068 1.00 24.11 H new ATOM 0 HA MET A 23 5.042 -0.905 -1.526 1.00 41.44 H new ATOM 0 HB2 MET A 23 3.623 1.777 -1.259 1.00 64.04 H new ATOM 0 HB3 MET A 23 3.698 0.548 -0.012 1.00 64.04 H new ATOM 0 HG2 MET A 23 6.103 0.796 0.188 1.00 14.53 H new ATOM 0 HG3 MET A 23 6.163 1.853 -1.208 1.00 14.53 H new ATOM 0 HE1 MET A 23 4.695 2.942 3.025 1.00 43.33 H new ATOM 0 HE2 MET A 23 3.921 1.629 2.107 1.00 43.33 H new ATOM 0 HE3 MET A 23 5.639 1.508 2.559 1.00 43.33 H new ATOM 314 N VAL A 24 2.245 0.129 -2.971 1.00 61.42 N ATOM 315 CA VAL A 24 0.921 -0.307 -3.400 1.00 14.22 C ATOM 316 C VAL A 24 1.011 -1.537 -4.297 1.00 52.34 C ATOM 317 O VAL A 24 0.124 -2.389 -4.289 1.00 30.24 O ATOM 318 CB VAL A 24 0.178 0.812 -4.153 1.00 22.13 C ATOM 319 CG1 VAL A 24 -1.178 0.321 -4.637 1.00 2.23 C ATOM 320 CG2 VAL A 24 0.026 2.039 -3.269 1.00 10.23 C ATOM 0 H VAL A 24 2.471 1.093 -3.215 1.00 61.42 H new ATOM 0 HA VAL A 24 0.363 -0.559 -2.498 1.00 14.22 H new ATOM 0 HB VAL A 24 0.768 1.093 -5.025 1.00 22.13 H new ATOM 0 HG11 VAL A 24 -1.688 1.125 -5.167 1.00 2.23 H new ATOM 0 HG12 VAL A 24 -1.040 -0.526 -5.309 1.00 2.23 H new ATOM 0 HG13 VAL A 24 -1.779 0.011 -3.782 1.00 2.23 H new ATOM 0 HG21 VAL A 24 -0.501 2.820 -3.817 1.00 10.23 H new ATOM 0 HG22 VAL A 24 -0.542 1.776 -2.376 1.00 10.23 H new ATOM 0 HG23 VAL A 24 1.012 2.402 -2.978 1.00 10.23 H new ATOM 330 N GLY A 25 2.090 -1.621 -5.069 1.00 25.51 N ATOM 331 CA GLY A 25 2.276 -2.750 -5.961 1.00 23.41 C ATOM 332 C GLY A 25 2.613 -4.028 -5.218 1.00 14.32 C ATOM 333 O GLY A 25 2.052 -5.086 -5.500 1.00 45.45 O ATOM 0 H GLY A 25 2.838 -0.928 -5.093 1.00 25.51 H new ATOM 0 HA2 GLY A 25 1.368 -2.901 -6.544 1.00 23.41 H new ATOM 0 HA3 GLY A 25 3.074 -2.523 -6.667 1.00 23.41 H new ATOM 337 N GLY A 26 3.535 -3.930 -4.264 1.00 25.23 N ATOM 338 CA GLY A 26 3.932 -5.095 -3.494 1.00 51.43 C ATOM 339 C GLY A 26 2.797 -5.648 -2.655 1.00 21.13 C ATOM 340 O GLY A 26 2.622 -6.863 -2.559 1.00 64.33 O ATOM 0 H GLY A 26 4.013 -3.065 -4.011 1.00 25.23 H new ATOM 0 HA2 GLY A 26 4.290 -5.870 -4.172 1.00 51.43 H new ATOM 0 HA3 GLY A 26 4.765 -4.830 -2.843 1.00 51.43 H new ATOM 344 N VAL A 27 2.025 -4.756 -2.044 1.00 73.23 N ATOM 345 CA VAL A 27 0.901 -5.163 -1.208 1.00 13.11 C ATOM 346 C VAL A 27 -0.218 -5.769 -2.048 1.00 15.05 C ATOM 347 O VAL A 27 -0.663 -6.888 -1.793 1.00 2.23 O ATOM 348 CB VAL A 27 0.340 -3.974 -0.406 1.00 55.24 C ATOM 349 CG1 VAL A 27 -0.687 -4.452 0.610 1.00 12.11 C ATOM 350 CG2 VAL A 27 1.466 -3.215 0.279 1.00 13.32 C ATOM 0 H VAL A 27 2.157 -3.747 -2.112 1.00 73.23 H new ATOM 0 HA VAL A 27 1.278 -5.915 -0.514 1.00 13.11 H new ATOM 0 HB VAL A 27 -0.158 -3.294 -1.098 1.00 55.24 H new ATOM 0 HG11 VAL A 27 -1.072 -3.598 1.167 1.00 12.11 H new ATOM 0 HG12 VAL A 27 -1.508 -4.948 0.092 1.00 12.11 H new ATOM 0 HG13 VAL A 27 -0.217 -5.153 1.300 1.00 12.11 H new ATOM 0 HG21 VAL A 27 1.051 -2.378 0.841 1.00 13.32 H new ATOM 0 HG22 VAL A 27 1.994 -3.883 0.959 1.00 13.32 H new ATOM 0 HG23 VAL A 27 2.161 -2.839 -0.472 1.00 13.32 H new ATOM 360 N VAL A 28 -0.668 -5.022 -3.051 1.00 42.32 N ATOM 361 CA VAL A 28 -1.734 -5.486 -3.930 1.00 40.13 C ATOM 362 C VAL A 28 -1.378 -6.824 -4.567 1.00 31.01 C ATOM 363 O VAL A 28 -2.146 -7.784 -4.490 1.00 43.22 O ATOM 364 CB VAL A 28 -2.029 -4.462 -5.043 1.00 33.22 C ATOM 365 CG1 VAL A 28 -2.959 -5.062 -6.087 1.00 72.20 C ATOM 366 CG2 VAL A 28 -2.624 -3.192 -4.454 1.00 24.25 C ATOM 0 H VAL A 28 -0.311 -4.093 -3.275 1.00 42.32 H new ATOM 0 HA VAL A 28 -2.624 -5.607 -3.312 1.00 40.13 H new ATOM 0 HB VAL A 28 -1.090 -4.203 -5.533 1.00 33.22 H new ATOM 0 HG11 VAL A 28 -3.156 -4.325 -6.865 1.00 72.20 H new ATOM 0 HG12 VAL A 28 -2.490 -5.941 -6.530 1.00 72.20 H new ATOM 0 HG13 VAL A 28 -3.898 -5.351 -5.615 1.00 72.20 H new ATOM 0 HG21 VAL A 28 -2.826 -2.480 -5.254 1.00 24.25 H new ATOM 0 HG22 VAL A 28 -3.554 -3.431 -3.938 1.00 24.25 H new ATOM 0 HG23 VAL A 28 -1.919 -2.754 -3.748 1.00 24.25 H new ATOM 376 N ILE A 29 -0.208 -6.882 -5.196 1.00 74.33 N ATOM 377 CA ILE A 29 0.250 -8.104 -5.844 1.00 21.34 C ATOM 378 C ILE A 29 0.333 -9.257 -4.849 1.00 63.44 C ATOM 379 O ILE A 29 -0.280 -10.306 -5.048 1.00 12.10 O ATOM 380 CB ILE A 29 1.629 -7.908 -6.502 1.00 35.25 C ATOM 381 CG1 ILE A 29 1.523 -6.943 -7.684 1.00 12.33 C ATOM 382 CG2 ILE A 29 2.194 -9.247 -6.953 1.00 4.55 C ATOM 383 CD1 ILE A 29 0.690 -7.477 -8.827 1.00 41.33 C ATOM 0 H ILE A 29 0.439 -6.097 -5.270 1.00 74.33 H new ATOM 0 HA ILE A 29 -0.481 -8.346 -6.615 1.00 21.34 H new ATOM 0 HB ILE A 29 2.308 -7.477 -5.767 1.00 35.25 H new ATOM 0 HG12 ILE A 29 1.091 -6.004 -7.338 1.00 12.33 H new ATOM 0 HG13 ILE A 29 2.525 -6.718 -8.050 1.00 12.33 H new ATOM 0 HG21 ILE A 29 3.169 -9.093 -7.416 1.00 4.55 H new ATOM 0 HG22 ILE A 29 2.302 -9.905 -6.091 1.00 4.55 H new ATOM 0 HG23 ILE A 29 1.517 -9.703 -7.675 1.00 4.55 H new ATOM 0 HD11 ILE A 29 0.659 -6.740 -9.630 1.00 41.33 H new ATOM 0 HD12 ILE A 29 1.133 -8.401 -9.199 1.00 41.33 H new ATOM 0 HD13 ILE A 29 -0.323 -7.676 -8.477 1.00 41.33 H new ATOM 394 N ALA A 30 1.092 -9.055 -3.779 1.00 50.20 N ATOM 395 CA ALA A 30 1.251 -10.076 -2.751 1.00 10.22 C ATOM 396 C ALA A 30 -0.103 -10.559 -2.242 1.00 3.41 C ATOM 397 O ALA A 30 -0.364 -11.761 -2.187 1.00 34.10 O ATOM 398 CB ALA A 30 2.089 -9.539 -1.599 1.00 10.32 C ATOM 0 H ALA A 30 1.607 -8.193 -3.600 1.00 50.20 H new ATOM 0 HA ALA A 30 1.767 -10.927 -3.196 1.00 10.22 H new ATOM 0 HB1 ALA A 30 2.200 -10.312 -0.838 1.00 10.32 H new ATOM 0 HB2 ALA A 30 3.073 -9.250 -1.969 1.00 10.32 H new ATOM 0 HB3 ALA A 30 1.595 -8.670 -1.164 1.00 10.32 H new ATOM 404 N THR A 31 -0.962 -9.615 -1.872 1.00 11.33 N ATOM 405 CA THR A 31 -2.289 -9.945 -1.367 1.00 15.52 C ATOM 406 C THR A 31 -3.029 -10.867 -2.328 1.00 53.12 C ATOM 407 O THR A 31 -3.549 -11.909 -1.927 1.00 52.34 O ATOM 408 CB THR A 31 -3.133 -8.677 -1.136 1.00 21.03 C ATOM 409 OG1 THR A 31 -2.483 -7.820 -0.190 1.00 34.44 O ATOM 410 CG2 THR A 31 -4.522 -9.036 -0.633 1.00 74.10 C ATOM 0 H THR A 31 -0.763 -8.615 -1.913 1.00 11.33 H new ATOM 0 HA THR A 31 -2.147 -10.456 -0.415 1.00 15.52 H new ATOM 0 HB THR A 31 -3.233 -8.155 -2.088 1.00 21.03 H new ATOM 0 HG1 THR A 31 -1.630 -7.511 -0.561 1.00 34.44 H new ATOM 0 HG21 THR A 31 -5.099 -8.125 -0.477 1.00 74.10 H new ATOM 0 HG22 THR A 31 -5.025 -9.663 -1.369 1.00 74.10 H new ATOM 0 HG23 THR A 31 -4.439 -9.578 0.309 1.00 74.10 H new ATOM 418 N VAL A 32 -3.074 -10.479 -3.598 1.00 3.22 N ATOM 419 CA VAL A 32 -3.749 -11.272 -4.617 1.00 31.41 C ATOM 420 C VAL A 32 -3.201 -12.694 -4.660 1.00 12.01 C ATOM 421 O VAL A 32 -3.959 -13.664 -4.629 1.00 74.02 O ATOM 422 CB VAL A 32 -3.605 -10.636 -6.012 1.00 11.35 C ATOM 423 CG1 VAL A 32 -4.308 -11.482 -7.061 1.00 60.34 C ATOM 424 CG2 VAL A 32 -4.148 -9.215 -6.008 1.00 2.11 C ATOM 0 H VAL A 32 -2.650 -9.619 -3.946 1.00 3.22 H new ATOM 0 HA VAL A 32 -4.805 -11.300 -4.347 1.00 31.41 H new ATOM 0 HB VAL A 32 -2.546 -10.595 -6.265 1.00 11.35 H new ATOM 0 HG11 VAL A 32 -4.195 -11.016 -8.040 1.00 60.34 H new ATOM 0 HG12 VAL A 32 -3.867 -12.478 -7.080 1.00 60.34 H new ATOM 0 HG13 VAL A 32 -5.367 -11.559 -6.816 1.00 60.34 H new ATOM 0 HG21 VAL A 32 -4.038 -8.781 -7.002 1.00 2.11 H new ATOM 0 HG22 VAL A 32 -5.203 -9.229 -5.733 1.00 2.11 H new ATOM 0 HG23 VAL A 32 -3.593 -8.615 -5.287 1.00 2.11 H new ATOM 434 N ILE A 33 -1.879 -12.810 -4.730 1.00 73.43 N ATOM 435 CA ILE A 33 -1.229 -14.115 -4.775 1.00 3.00 C ATOM 436 C ILE A 33 -1.584 -14.948 -3.548 1.00 4.11 C ATOM 437 O ILE A 33 -1.718 -16.169 -3.632 1.00 14.45 O ATOM 438 CB ILE A 33 0.302 -13.978 -4.863 1.00 52.43 C ATOM 439 CG1 ILE A 33 0.695 -13.218 -6.132 1.00 3.13 C ATOM 440 CG2 ILE A 33 0.959 -15.349 -4.835 1.00 11.00 C ATOM 441 CD1 ILE A 33 0.338 -13.949 -7.408 1.00 41.41 C ATOM 0 H ILE A 33 -1.237 -12.017 -4.757 1.00 73.43 H new ATOM 0 HA ILE A 33 -1.593 -14.618 -5.671 1.00 3.00 H new ATOM 0 HB ILE A 33 0.652 -13.412 -4.000 1.00 52.43 H new ATOM 0 HG12 ILE A 33 0.204 -12.245 -6.130 1.00 3.13 H new ATOM 0 HG13 ILE A 33 1.769 -13.033 -6.117 1.00 3.13 H new ATOM 0 HG21 ILE A 33 2.041 -15.235 -4.898 1.00 11.00 H new ATOM 0 HG22 ILE A 33 0.701 -15.857 -3.906 1.00 11.00 H new ATOM 0 HG23 ILE A 33 0.606 -15.939 -5.681 1.00 11.00 H new ATOM 0 HD11 ILE A 33 0.645 -13.353 -8.267 1.00 41.41 H new ATOM 0 HD12 ILE A 33 0.850 -14.911 -7.432 1.00 41.41 H new ATOM 0 HD13 ILE A 33 -0.739 -14.111 -7.445 1.00 41.41 H new ATOM 452 N VAL A 34 -1.737 -14.280 -2.409 1.00 4.41 N ATOM 453 CA VAL A 34 -2.079 -14.958 -1.165 1.00 61.12 C ATOM 454 C VAL A 34 -3.488 -15.537 -1.225 1.00 75.12 C ATOM 455 O VAL A 34 -3.703 -16.708 -0.909 1.00 23.02 O ATOM 456 CB VAL A 34 -1.979 -14.004 0.040 1.00 33.44 C ATOM 457 CG1 VAL A 34 -2.388 -14.716 1.321 1.00 60.12 C ATOM 458 CG2 VAL A 34 -0.569 -13.445 0.159 1.00 34.32 C ATOM 0 H VAL A 34 -1.629 -13.269 -2.322 1.00 4.41 H new ATOM 0 HA VAL A 34 -1.361 -15.768 -1.038 1.00 61.12 H new ATOM 0 HB VAL A 34 -2.665 -13.172 -0.119 1.00 33.44 H new ATOM 0 HG11 VAL A 34 -2.311 -14.026 2.161 1.00 60.12 H new ATOM 0 HG12 VAL A 34 -3.417 -15.065 1.231 1.00 60.12 H new ATOM 0 HG13 VAL A 34 -1.730 -15.568 1.490 1.00 60.12 H new ATOM 0 HG21 VAL A 34 -0.515 -12.773 1.015 1.00 34.32 H new ATOM 0 HG22 VAL A 34 0.137 -14.264 0.296 1.00 34.32 H new ATOM 0 HG23 VAL A 34 -0.317 -12.897 -0.749 1.00 34.32 H new ATOM 468 N ILE A 35 -4.446 -14.710 -1.630 1.00 53.21 N ATOM 469 CA ILE A 35 -5.834 -15.140 -1.732 1.00 51.25 C ATOM 470 C ILE A 35 -5.985 -16.278 -2.735 1.00 23.10 C ATOM 471 O ILE A 35 -6.754 -17.216 -2.518 1.00 44.11 O ATOM 472 CB ILE A 35 -6.754 -13.977 -2.151 1.00 75.41 C ATOM 473 CG1 ILE A 35 -6.672 -12.841 -1.129 1.00 61.21 C ATOM 474 CG2 ILE A 35 -8.189 -14.464 -2.296 1.00 30.25 C ATOM 475 CD1 ILE A 35 -7.153 -13.232 0.251 1.00 23.20 C ATOM 0 H ILE A 35 -4.286 -13.738 -1.893 1.00 53.21 H new ATOM 0 HA ILE A 35 -6.129 -15.489 -0.743 1.00 51.25 H new ATOM 0 HB ILE A 35 -6.420 -13.597 -3.117 1.00 75.41 H new ATOM 0 HG12 ILE A 35 -5.639 -12.498 -1.061 1.00 61.21 H new ATOM 0 HG13 ILE A 35 -7.265 -11.999 -1.486 1.00 61.21 H new ATOM 0 HG21 ILE A 35 -8.827 -13.632 -2.592 1.00 30.25 H new ATOM 0 HG22 ILE A 35 -8.233 -15.244 -3.056 1.00 30.25 H new ATOM 0 HG23 ILE A 35 -8.535 -14.865 -1.344 1.00 30.25 H new ATOM 0 HD11 ILE A 35 -7.066 -12.378 0.922 1.00 23.20 H new ATOM 0 HD12 ILE A 35 -8.195 -13.547 0.197 1.00 23.20 H new ATOM 0 HD13 ILE A 35 -6.545 -14.054 0.629 1.00 23.20 H new ATOM 486 N THR A 36 -5.243 -16.193 -3.835 1.00 64.13 N ATOM 487 CA THR A 36 -5.292 -17.216 -4.872 1.00 41.42 C ATOM 488 C THR A 36 -4.739 -18.542 -4.364 1.00 15.23 C ATOM 489 O THR A 36 -5.378 -19.586 -4.500 1.00 53.12 O ATOM 490 CB THR A 36 -4.500 -16.788 -6.122 1.00 52.42 C ATOM 491 OG1 THR A 36 -3.189 -16.352 -5.745 1.00 23.54 O ATOM 492 CG2 THR A 36 -5.219 -15.669 -6.862 1.00 10.00 C ATOM 0 H THR A 36 -4.600 -15.425 -4.031 1.00 64.13 H new ATOM 0 HA THR A 36 -6.341 -17.342 -5.141 1.00 41.42 H new ATOM 0 HB THR A 36 -4.420 -17.648 -6.787 1.00 52.42 H new ATOM 0 HG1 THR A 36 -3.095 -16.403 -4.771 1.00 23.54 H new ATOM 0 HG21 THR A 36 -4.641 -15.384 -7.741 1.00 10.00 H new ATOM 0 HG22 THR A 36 -6.205 -16.013 -7.173 1.00 10.00 H new ATOM 0 HG23 THR A 36 -5.327 -14.807 -6.203 1.00 10.00 H new ATOM 500 N LEU A 37 -3.549 -18.494 -3.776 1.00 25.43 N ATOM 501 CA LEU A 37 -2.909 -19.693 -3.246 1.00 11.13 C ATOM 502 C LEU A 37 -3.761 -20.326 -2.151 1.00 15.42 C ATOM 503 O LEU A 37 -3.957 -21.541 -2.127 1.00 35.24 O ATOM 504 CB LEU A 37 -1.522 -19.354 -2.697 1.00 15.34 C ATOM 505 CG LEU A 37 -0.691 -20.536 -2.195 1.00 43.13 C ATOM 506 CD1 LEU A 37 -0.659 -21.645 -3.235 1.00 41.03 C ATOM 507 CD2 LEU A 37 0.720 -20.087 -1.847 1.00 22.11 C ATOM 0 H LEU A 37 -3.008 -17.638 -3.654 1.00 25.43 H new ATOM 0 HA LEU A 37 -2.805 -20.410 -4.060 1.00 11.13 H new ATOM 0 HB2 LEU A 37 -0.958 -18.845 -3.479 1.00 15.34 H new ATOM 0 HB3 LEU A 37 -1.641 -18.645 -1.877 1.00 15.34 H new ATOM 0 HG LEU A 37 -1.159 -20.927 -1.291 1.00 43.13 H new ATOM 0 HD11 LEU A 37 -0.063 -22.478 -2.861 1.00 41.03 H new ATOM 0 HD12 LEU A 37 -1.675 -21.986 -3.434 1.00 41.03 H new ATOM 0 HD13 LEU A 37 -0.216 -21.267 -4.156 1.00 41.03 H new ATOM 0 HD21 LEU A 37 1.296 -20.941 -1.492 1.00 22.11 H new ATOM 0 HD22 LEU A 37 1.198 -19.670 -2.733 1.00 22.11 H new ATOM 0 HD23 LEU A 37 0.678 -19.328 -1.066 1.00 22.11 H new ATOM 518 N VAL A 38 -4.268 -19.493 -1.247 1.00 12.41 N ATOM 519 CA VAL A 38 -5.103 -19.970 -0.151 1.00 3.10 C ATOM 520 C VAL A 38 -6.425 -20.527 -0.669 1.00 44.43 C ATOM 521 O VAL A 38 -6.796 -21.659 -0.362 1.00 51.42 O ATOM 522 CB VAL A 38 -5.393 -18.848 0.863 1.00 32.11 C ATOM 523 CG1 VAL A 38 -6.328 -19.345 1.956 1.00 2.45 C ATOM 524 CG2 VAL A 38 -4.095 -18.320 1.458 1.00 75.54 C ATOM 0 H VAL A 38 -4.115 -18.485 -1.252 1.00 12.41 H new ATOM 0 HA VAL A 38 -4.548 -20.765 0.347 1.00 3.10 H new ATOM 0 HB VAL A 38 -5.887 -18.028 0.341 1.00 32.11 H new ATOM 0 HG11 VAL A 38 -6.522 -18.539 2.663 1.00 2.45 H new ATOM 0 HG12 VAL A 38 -7.268 -19.671 1.510 1.00 2.45 H new ATOM 0 HG13 VAL A 38 -5.865 -20.182 2.478 1.00 2.45 H new ATOM 0 HG21 VAL A 38 -4.318 -17.528 2.173 1.00 75.54 H new ATOM 0 HG22 VAL A 38 -3.572 -19.130 1.966 1.00 75.54 H new ATOM 0 HG23 VAL A 38 -3.465 -17.924 0.662 1.00 75.54 H new ATOM 534 N MET A 39 -7.131 -19.722 -1.457 1.00 23.04 N ATOM 535 CA MET A 39 -8.411 -20.134 -2.019 1.00 22.42 C ATOM 536 C MET A 39 -8.244 -21.362 -2.910 1.00 1.24 C ATOM 537 O MET A 39 -9.159 -22.175 -3.042 1.00 32.24 O ATOM 538 CB MET A 39 -9.032 -18.990 -2.822 1.00 71.14 C ATOM 539 CG MET A 39 -8.459 -18.847 -4.222 1.00 3.11 C ATOM 540 SD MET A 39 -9.196 -17.481 -5.139 1.00 53.02 S ATOM 541 CE MET A 39 -9.819 -18.339 -6.583 1.00 74.44 C ATOM 0 H MET A 39 -6.838 -18.781 -1.720 1.00 23.04 H new ATOM 0 HA MET A 39 -9.075 -20.392 -1.194 1.00 22.42 H new ATOM 0 HB2 MET A 39 -10.108 -19.150 -2.894 1.00 71.14 H new ATOM 0 HB3 MET A 39 -8.884 -18.055 -2.281 1.00 71.14 H new ATOM 0 HG2 MET A 39 -7.382 -18.695 -4.155 1.00 3.11 H new ATOM 0 HG3 MET A 39 -8.617 -19.775 -4.771 1.00 3.11 H new ATOM 0 HE1 MET A 39 -10.304 -17.626 -7.249 1.00 74.44 H new ATOM 0 HE2 MET A 39 -8.992 -18.819 -7.106 1.00 74.44 H new ATOM 0 HE3 MET A 39 -10.540 -19.095 -6.274 1.00 74.44 H new ATOM 549 N LEU A 40 -7.070 -21.489 -3.519 1.00 71.50 N ATOM 550 CA LEU A 40 -6.783 -22.619 -4.398 1.00 14.21 C ATOM 551 C LEU A 40 -6.707 -23.919 -3.604 1.00 21.14 C ATOM 552 O LEU A 40 -6.952 -25.001 -4.139 1.00 41.04 O ATOM 553 CB LEU A 40 -5.469 -22.386 -5.146 1.00 51.21 C ATOM 554 CG LEU A 40 -5.012 -23.518 -6.067 1.00 32.01 C ATOM 555 CD1 LEU A 40 -4.367 -22.957 -7.324 1.00 10.43 C ATOM 556 CD2 LEU A 40 -4.049 -24.443 -5.337 1.00 71.23 C ATOM 0 H LEU A 40 -6.302 -20.825 -3.421 1.00 71.50 H new ATOM 0 HA LEU A 40 -7.595 -22.703 -5.120 1.00 14.21 H new ATOM 0 HB2 LEU A 40 -5.569 -21.478 -5.741 1.00 51.21 H new ATOM 0 HB3 LEU A 40 -4.684 -22.202 -4.412 1.00 51.21 H new ATOM 0 HG LEU A 40 -5.887 -24.097 -6.361 1.00 32.01 H new ATOM 0 HD11 LEU A 40 -4.048 -23.778 -7.967 1.00 10.43 H new ATOM 0 HD12 LEU A 40 -5.088 -22.337 -7.857 1.00 10.43 H new ATOM 0 HD13 LEU A 40 -3.502 -22.353 -7.051 1.00 10.43 H new ATOM 0 HD21 LEU A 40 -3.734 -25.243 -6.007 1.00 71.23 H new ATOM 0 HD22 LEU A 40 -3.176 -23.877 -5.012 1.00 71.23 H new ATOM 0 HD23 LEU A 40 -4.546 -24.873 -4.468 1.00 71.23 H new ATOM 567 N LYS A 41 -6.365 -23.808 -2.325 1.00 1.10 N ATOM 568 CA LYS A 41 -6.259 -24.974 -1.456 1.00 41.12 C ATOM 569 C LYS A 41 -7.549 -25.183 -0.668 1.00 21.45 C ATOM 570 O LYS A 41 -8.189 -26.230 -0.774 1.00 13.00 O ATOM 571 CB LYS A 41 -5.081 -24.812 -0.493 1.00 1.05 C ATOM 572 CG LYS A 41 -5.192 -25.671 0.754 1.00 74.54 C ATOM 573 CD LYS A 41 -3.831 -26.159 1.220 1.00 44.20 C ATOM 574 CE LYS A 41 -3.956 -27.351 2.156 1.00 11.44 C ATOM 575 NZ LYS A 41 -3.871 -28.644 1.422 1.00 72.23 N ATOM 0 H LYS A 41 -6.156 -22.921 -1.867 1.00 1.10 H new ATOM 0 HA LYS A 41 -6.090 -25.850 -2.082 1.00 41.12 H new ATOM 0 HB2 LYS A 41 -4.158 -25.063 -1.016 1.00 1.05 H new ATOM 0 HB3 LYS A 41 -5.005 -23.766 -0.198 1.00 1.05 H new ATOM 0 HG2 LYS A 41 -5.666 -25.097 1.551 1.00 74.54 H new ATOM 0 HG3 LYS A 41 -5.836 -26.527 0.551 1.00 74.54 H new ATOM 0 HD2 LYS A 41 -3.227 -26.436 0.356 1.00 44.20 H new ATOM 0 HD3 LYS A 41 -3.308 -25.349 1.728 1.00 44.20 H new ATOM 0 HE2 LYS A 41 -3.167 -27.307 2.907 1.00 11.44 H new ATOM 0 HE3 LYS A 41 -4.906 -27.297 2.688 1.00 11.44 H new ATOM 0 HZ1 LYS A 41 -3.960 -29.432 2.095 1.00 72.23 H new ATOM 0 HZ2 LYS A 41 -4.639 -28.697 0.723 1.00 72.23 H new ATOM 0 HZ3 LYS A 41 -2.954 -28.707 0.935 1.00 72.23 H new ATOM 585 N LYS A 42 -7.925 -24.183 0.120 1.00 2.54 N ATOM 586 CA LYS A 42 -9.139 -24.256 0.924 1.00 12.12 C ATOM 587 C LYS A 42 -10.359 -24.513 0.045 1.00 33.04 C ATOM 588 O LYS A 42 -10.357 -24.195 -1.144 1.00 61.44 O ATOM 589 CB LYS A 42 -9.330 -22.959 1.714 1.00 74.51 C ATOM 590 CG LYS A 42 -10.337 -23.080 2.846 1.00 21.03 C ATOM 591 CD LYS A 42 -10.187 -21.948 3.848 1.00 44.30 C ATOM 592 CE LYS A 42 -10.904 -22.259 5.153 1.00 62.24 C ATOM 593 NZ LYS A 42 -10.812 -21.131 6.119 1.00 13.33 N ATOM 0 H LYS A 42 -7.406 -23.311 0.220 1.00 2.54 H new ATOM 0 HA LYS A 42 -9.034 -25.087 1.621 1.00 12.12 H new ATOM 0 HB2 LYS A 42 -8.369 -22.649 2.125 1.00 74.51 H new ATOM 0 HB3 LYS A 42 -9.654 -22.173 1.033 1.00 74.51 H new ATOM 0 HG2 LYS A 42 -11.348 -23.074 2.438 1.00 21.03 H new ATOM 0 HG3 LYS A 42 -10.203 -24.036 3.353 1.00 21.03 H new ATOM 0 HD2 LYS A 42 -9.129 -21.774 4.046 1.00 44.30 H new ATOM 0 HD3 LYS A 42 -10.588 -21.028 3.422 1.00 44.30 H new ATOM 0 HE2 LYS A 42 -11.952 -22.477 4.948 1.00 62.24 H new ATOM 0 HE3 LYS A 42 -10.473 -23.155 5.599 1.00 62.24 H new ATOM 0 HZ1 LYS A 42 -11.313 -21.382 6.995 1.00 13.33 H new ATOM 0 HZ2 LYS A 42 -9.813 -20.939 6.334 1.00 13.33 H new ATOM 0 HZ3 LYS A 42 -11.246 -20.282 5.704 1.00 13.33 H new ATOM 603 N LYS A 43 -11.399 -25.089 0.638 1.00 31.54 N ATOM 604 CA LYS A 43 -12.627 -25.387 -0.089 1.00 14.12 C ATOM 605 C LYS A 43 -12.358 -26.355 -1.237 1.00 2.02 C ATOM 606 O LYS A 43 -13.012 -27.392 -1.354 1.00 4.23 O ATOM 607 CB LYS A 43 -13.249 -24.098 -0.630 1.00 11.34 C ATOM 608 CG LYS A 43 -14.645 -24.288 -1.198 1.00 21.44 C ATOM 609 CD LYS A 43 -15.075 -23.092 -2.031 1.00 33.31 C ATOM 610 CE LYS A 43 -16.178 -23.464 -3.010 1.00 44.31 C ATOM 611 NZ LYS A 43 -17.055 -22.302 -3.323 1.00 60.14 N ATOM 0 H LYS A 43 -11.416 -25.359 1.621 1.00 31.54 H new ATOM 0 HA LYS A 43 -13.325 -25.857 0.604 1.00 14.12 H new ATOM 0 HB2 LYS A 43 -13.289 -23.360 0.171 1.00 11.34 H new ATOM 0 HB3 LYS A 43 -12.602 -23.691 -1.407 1.00 11.34 H new ATOM 0 HG2 LYS A 43 -14.670 -25.188 -1.812 1.00 21.44 H new ATOM 0 HG3 LYS A 43 -15.353 -24.439 -0.383 1.00 21.44 H new ATOM 0 HD2 LYS A 43 -15.424 -22.296 -1.374 1.00 33.31 H new ATOM 0 HD3 LYS A 43 -14.217 -22.701 -2.578 1.00 33.31 H new ATOM 0 HE2 LYS A 43 -15.734 -23.843 -3.931 1.00 44.31 H new ATOM 0 HE3 LYS A 43 -16.779 -24.271 -2.591 1.00 44.31 H new ATOM 0 HZ1 LYS A 43 -17.794 -22.596 -3.993 1.00 60.14 H new ATOM 0 HZ2 LYS A 43 -17.498 -21.956 -2.448 1.00 60.14 H new ATOM 0 HZ3 LYS A 43 -16.486 -21.542 -3.747 1.00 60.14 H new TER 621 LYS A 43